Chemical Property A R N D C Q E G H I L K M F P S T W Y V alpha-CH chemical shifts (ANDN920101) 4.35 4.38 4.75 4.76 4.65 4.37 4.29 3.97 4.63 3.95 4.17 4.36 4.52 4.66 4.44 4.5 4.35 4.7 4.6 3.95 Hydrophobicity index (ARGP820101) 0.61 0.6 0.06 0.46 1.07 0 0.47 0.07 0.61 2.22 1.53 1.15 1.18 2.02 1.95 0.05 0.05 2.65 1.88 1.32 Signal sequence helical potential (ARGP820102) 1.18 0.2 0.23 0.05 1.89 0.72 0.11 0.49 0.31 1.45 3.23 0.06 2.67 1.96 0.76 0.97 0.84 0.77 0.39 1.08 Membrane-buried preference parameters (ARGP820103) 1.56 0.45 0.27 0.14 1.23 0.51 0.23 0.62 0.29 1.67 2.93 0.15 2.96 2.03 0.76 0.81 0.91 1.08 0.68 1.14 Conformational parameter of inner helix (BEGF750101) 1 0.52 0.35 0.44 0.06 0.44 0.73 0.35 0.6 0.73 1 0.6 1 0.6 0.06 0.35 0.44 0.73 0.44 0.82 Conformational parameter of beta-structure (BEGF750102) 0.77 0.72 0.55 0.65 0.65 0.72 0.55 0.65 0.83 0.98 0.83 0.55 0.98 0.98 0.55 0.55 0.83 0.77 0.83 0.98 Conformational parameter of beta-turn (BEGF750103) 0.37 0.84 0.97 0.97 0.84 0.64 0.53 0.97 0.75 0.37 0.53 0.75 0.64 0.53 0.97 0.84 0.75 0.97 0.84 0.37 Average flexibility indices (BHAR880101) 0.357 0.529 0.463 0.511 0.346 0.493 0.497 0.544 0.323 0.462 0.365 0.466 0.295 0.314 0.509 0.507 0.444 0.305 0.42 0.386 Residue volume (BIGC670101) 52.6 109.1 75.7 68.4 68.3 89.7 84.7 36.3 91.9 102 102 105.1 97.7 113.9 73.6 54.9 71.2 135.4 116.2 85.1 Information value for accessibility; average fraction 35% (BIOV880101) 16 -70 -74 -78 168 -73 -106 -13 50 151 145 -141 124 189 -20 -70 -38 145 53 123 Information value for accessibility; average fraction 23% (BIOV880102) 44 -68 -72 -91 90 -117 -139 -8 47 100 108 -188 121 148 -36 -60 -54 163 22 117 Retention coefficient in TFA (BROC820101) 7.3 -3.6 -5.7 -2.9 -9.2 -0.3 -7.1 -1.2 -2.1 6.6 20 -3.7 5.6 19.2 5.1 -4.1 0.8 16.3 5.9 3.5 Retention coefficient in HFBA (BROC820102) 3.9 3.2 -2.8 -2.8 -14.3 1.8 -7.5 -2.3 2 11 15 -2.5 4.1 14.7 5.6 -3.5 1.1 17.8 3.8 2.1 Transfer free energy to surface (BULH740101) -0.2 -0.12 0.08 -0.2 -0.45 0.16 -0.3 0 -0.12 -2.26 -2.46 -0.35 -1.47 -2.33 -0.98 -0.39 -0.52 -2.01 -2.24 -1.56 Apparent partial specific volume (BULH740102) 0.691 0.728 0.596 0.558 0.624 0.649 0.632 0.592 0.646 0.809 0.842 0.767 0.709 0.756 0.73 0.594 0.655 0.743 0.743 0.777 alpha-NH chemical shifts (BUNA790101) 8.249 8.274 8.747 8.41 8.312 8.411 8.368 8.391 8.415 8.195 8.423 8.408 8.418 8.228 0 8.38 8.236 8.094 8.183 8.436 alpha-CH chemical shifts (BUNA790102) 4.349 4.396 4.755 4.765 4.686 4.373 4.295 3.972 4.63 4.224 4.385 4.358 4.513 4.663 4.471 4.498 4.346 4.702 4.604 4.184 Spin-spin coupling constants 3JHalpha-NH (BUNA790103) 6.5 6.9 7.5 7 7.7 6 7 5.6 8 7 6.5 6.5 0 9.4 0 6.5 6.9 0 6.8 7 Normalized frequency of alpha-helix (BURA740101) 0.486 0.262 0.193 0.288 0.2 0.418 0.538 0.12 0.4 0.37 0.42 0.402 0.417 0.318 0.208 0.2 0.272 0.462 0.161 0.379 Normalized frequency of extended structure (BURA740102) 0.288 0.362 0.229 0.271 0.533 0.327 0.262 0.312 0.2 0.411 0.4 0.265 0.375 0.318 0.34 0.354 0.388 0.231 0.429 0.495 Steric parameter (CHAM810101) 0.52 0.68 0.76 0.76 0.62 0.68 0.68 0 0.7 1.02 0.98 0.68 0.78 0.7 0.36 0.53 0.5 0.7 0.7 0.76 Polarizability parameter (CHAM820101) 0.046 0.291 0.134 0.105 0.128 0.18 0.151 0 0.23 0.186 0.186 0.219 0.221 0.29 0.131 0.062 0.108 0.409 0.298 0.14 Free energy of solution in water, kcal/mole (CHAM820102) -0.368 -1.03 0 2.06 4.53 0.731 1.77 -0.525 0 0.791 1.07 0 0.656 1.06 -2.24 -0.524 0 1.6 4.91 0.401 The Chou-Fasman parameter of the coil conformation (CHAM830101) 0.71 1.06 1.37 1.21 1.19 0.87 0.84 1.52 1.07 0.66 0.69 0.99 0.59 0.71 1.61 1.34 1.08 0.76 1.07 0.63 A parameter defined from the residuals obtained from the best correlation of the Chou-Fasman parameter of beta-sheet (CHAM830102) -0.118 0.124 0.289 0.048 0.083 -0.105 -0.245 0.104 0.138 0.23 -0.052 0.032 -0.258 0.015 0 0.225 0.166 0.158 0.094 0.513 The number of atoms in the side chain labelled 1+1 (CHAM830103) 0 1 1 1 1 1 1 0 1 2 1 1 1 1 0 1 2 1 1 2 The number of atoms in the side chain labelled 2+1 (CHAM830104) 0 1 1 1 0 1 1 0 1 1 2 1 1 1 0 0 0 1 1 0 The number of atoms in the side chain labelled 3+1 (CHAM830105) 0 1 0 0 0 1 1 0 1 0 0 1 1 1 0 0 0 1.5 1 0 The number of bonds in the longest chain (CHAM830106) 0 5 2 2 1 3 3 0 3 2 2 4 3 4 0 1 1 5 5 1 A parameter of charge transfer capability (CHAM830107) 0 0 1 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 A parameter of charge transfer donor capability (CHAM830108) 0 1 1 0 1 1 0 0 1 0 0 1 1 1 0 0 0 1 1 0 Average volume of buried residue (CHOC750101) 91.5 202 135.2 124.5 117.7 161.1 155.1 66.4 167.3 168.8 167.9 171.3 170.8 203.4 129.3 99.1 122.1 237.6 203.6 141.7 Residue accessible surface area in tripeptide (CHOC760101) 115 225 160 150 135 180 190 75 195 175 170 200 185 210 145 115 140 255 230 155 Residue accessible surface area in folded protein (CHOC760102) 25 90 63 50 19 71 49 23 43 18 23 97 31 24 50 44 47 32 60 18 Proportion of residues 95% buried (CHOC760103) 0.38 0.01 0.12 0.15 0.45 0.07 0.18 0.36 0.17 0.6 0.45 0.03 0.4 0.5 0.18 0.22 0.23 0.27 0.15 0.54 Proportion of residues 100% buried (CHOC760104) 0.2 0 0.03 0.04 0.22 0.01 0.03 0.18 0.02 0.19 0.16 0 0.11 0.14 0.04 0.08 0.08 0.04 0.03 0.18 Normalized frequency of beta-turn (CHOP780101) 0.66 0.95 1.56 1.46 1.19 0.98 0.74 1.56 0.95 0.47 0.59 1.01 0.6 0.6 1.52 1.43 0.96 0.96 1.14 0.5 Normalized frequency of alpha-helix (CHOP780201) 1.42 0.98 0.67 1.01 0.7 1.11 1.51 0.57 1 1.08 1.21 1.16 1.45 1.13 0.57 0.77 0.83 1.08 0.69 1.06 Normalized frequency of beta-sheet (CHOP780202) 0.83 0.93 0.89 0.54 1.19 1.1 0.37 0.75 0.87 1.6 1.3 0.74 1.05 1.38 0.55 0.75 1.19 1.37 1.47 1.7 Normalized frequency of beta-turn (CHOP780203) 0.74 1.01 1.46 1.52 0.96 0.96 0.95 1.56 0.95 0.47 0.5 1.19 0.6 0.66 1.56 1.43 0.98 0.6 1.14 0.59 Normalized frequency of N-terminal helix (CHOP780204) 1.29 0.44 0.81 2.02 0.66 1.22 2.44 0.76 0.73 0.67 0.58 0.66 0.71 0.61 2.01 0.74 1.08 1.47 0.68 0.61 Normalized frequency of C-terminal helix (CHOP780205) 1.2 1.25 0.59 0.61 1.11 1.22 1.24 0.42 1.77 0.98 1.13 1.83 1.57 1.1 0 0.96 0.75 0.4 0.73 1.25 Normalized frequency of N-terminal non helical region (CHOP780206) 0.7 0.34 1.42 0.98 0.65 0.75 1.04 1.41 1.22 0.78 0.85 1.01 0.83 0.93 1.1 1.55 1.09 0.62 0.99 0.75 Normalized frequency of C-terminal non helical region (CHOP780207) 0.52 1.24 1.64 1.06 0.94 0.7 0.59 1.64 1.86 0.87 0.84 1.49 0.52 1.04 1.58 0.93 0.86 0.16 0.96 0.32 Normalized frequency of N-terminal beta-sheet (CHOP780208) 0.86 0.9 0.66 0.38 0.87 1.65 0.35 0.63 0.54 1.94 1.3 1 1.43 1.5 0.66 0.63 1.17 1.49 1.07 1.69 Normalized frequency of C-terminal beta-sheet (CHOP780209) 0.75 0.9 1.21 0.85 1.11 0.65 0.55 0.74 0.9 1.35 1.27 0.74 0.95 1.5 0.4 0.79 0.75 1.19 1.96 1.79 Normalized frequency of N-terminal non beta region (CHOP780210) 0.67 0.89 1.86 1.39 1.34 1.09 0.92 1.46 0.78 0.59 0.46 1.09 0.52 0.3 1.58 1.41 1.09 0.48 1.23 0.42 Normalized frequency of C-terminal non beta region (CHOP780211) 0.74 1.05 1.13 1.32 0.53 0.77 0.85 1.68 0.96 0.53 0.59 0.82 0.85 0.44 1.69 1.49 1.16 1.59 1.01 0.59 Frequency of the 1st residue in turn (CHOP780212) 0.06 0.07 0.161 0.147 0.149 0.074 0.056 0.102 0.14 0.043 0.061 0.055 0.068 0.059 0.102 0.12 0.086 0.077 0.082 0.062 Frequency of the 2nd residue in turn (CHOP780213) 0.076 0.106 0.083 0.11 0.053 0.098 0.06 0.085 0.047 0.034 0.025 0.115 0.082 0.041 0.301 0.139 0.108 0.013 0.065 0.048 Frequency of the 3rd residue in turn (CHOP780214) 0.035 0.099 0.191 0.179 0.117 0.037 0.077 0.19 0.093 0.013 0.036 0.072 0.014 0.065 0.034 0.125 0.065 0.064 0.114 0.028 Frequency of the 4th residue in turn (CHOP780215) 0.058 0.085 0.091 0.081 0.128 0.098 0.064 0.152 0.054 0.056 0.07 0.095 0.055 0.065 0.068 0.106 0.079 0.167 0.125 0.053 Normalized frequency of the 2nd and 3rd residues in turn (CHOP780216) 0.64 1.05 1.56 1.61 0.92 0.84 0.8 1.63 0.77 0.29 0.36 1.13 0.51 0.62 2.04 1.52 0.98 0.48 1.08 0.43 Normalized hydrophobicity scales for alpha-proteins (CIDH920101) -0.45 -0.24 -0.2 -1.52 0.79 -0.99 -0.8 -1 1.07 0.76 1.29 -0.36 1.37 1.48 -0.12 -0.98 -0.7 1.38 1.49 1.26 Normalized hydrophobicity scales for beta-proteins (CIDH920102) -0.08 -0.09 -0.7 -0.71 0.76 -0.4 -1.31 -0.84 0.43 1.39 1.24 -0.09 1.27 1.53 -0.01 -0.93 -0.59 2.25 1.53 1.09 Normalized hydrophobicity scales for alpha+beta-proteins (CIDH920103) 0.36 -0.52 -0.9 -1.09 0.7 -1.05 -0.83 -0.82 0.16 2.17 1.18 -0.56 1.21 1.01 -0.06 -0.6 -1.2 1.31 1.05 1.21 Normalized hydrophobicity scales for alpha/beta-proteins (CIDH920104) 0.17 -0.7 -0.9 -1.05 1.24 -1.2 -1.19 -0.57 -0.25 2.06 0.96 -0.62 0.6 1.29 -0.21 -0.83 -0.62 1.51 0.66 1.21 Normalized average hydrophobicity scales (CIDH920105) 0.02 -0.42 -0.77 -1.04 0.77 -1.1 -1.14 -0.8 0.26 1.81 1.14 -0.41 1 1.35 -0.09 -0.97 -0.77 1.71 1.11 1.13 Partial specific volume (COHE430101) 0.75 0.7 0.61 0.6 0.61 0.67 0.66 0.64 0.67 0.9 0.9 0.82 0.75 0.77 0.76 0.68 0.7 0.74 0.71 0.86 Normalized frequency of middle helix (CRAJ730101) 1.33 0.79 0.72 0.97 0.93 1.42 1.66 0.58 1.49 0.99 1.29 1.03 1.4 1.15 0.49 0.83 0.94 1.33 0.49 0.96 Normalized frequency of beta-sheet (CRAJ730102) 1 0.74 0.75 0.89 0.99 0.87 0.37 0.56 0.36 1.75 1.53 1.18 1.4 1.26 0.36 0.65 1.15 0.84 1.41 1.61 Normalized frequency of turn (CRAJ730103) 0.6 0.79 1.42 1.24 1.29 0.92 0.64 1.38 0.95 0.67 0.7 1.1 0.67 1.05 1.47 1.26 1.05 1.23 1.35 0.48 Size (DAWD720101) 2.5 7.5 5 2.5 3 6 5 0.5 6 5.5 5.5 7 6 6.5 5.5 3 5 7 7 5 Amino acid composition (DAYM780101) 8.6 4.9 4.3 5.5 2.9 3.9 6 8.4 2 4.5 7.4 6.6 1.7 3.6 5.2 7 6.1 1.3 3.4 6.6 Relative mutability (DAYM780201) 100 65 134 106 20 93 102 49 66 96 40 56 94 41 56 120 97 18 41 74 Membrane preference for cytochrome b: MPH89 (DESM900101) 1.56 0.59 0.51 0.23 1.8 0.39 0.19 1.03 1 1.27 1.38 0.15 1.93 1.42 0.27 0.96 1.11 0.91 1.1 1.58 Average membrane preference: AMP07 (DESM900102) 1.26 0.38 0.59 0.27 1.6 0.39 0.23 1.08 1 1.44 1.36 0.33 1.52 1.46 0.54 0.98 1.01 1.06 0.89 1.33 Consensus normalized hydrophobicity scale (EISD840101) 0.25 -1.76 -0.64 -0.72 0.04 -0.69 -0.62 0.16 -0.4 0.73 0.53 -1.1 0.26 0.61 -0.07 -0.26 -0.18 0.37 0.02 0.54 Solvation free energy (EISD860101) 0.67 -2.1 -0.6 -1.2 0.38 -0.22 -0.76 0 0.64 1.9 1.9 -0.57 2.4 2.3 1.2 0.01 0.52 2.6 1.6 1.5 Atom-based hydrophobic moment (EISD860102) 0 10 1.3 1.9 0.17 1.9 3 0 0.99 1.2 1 5.7 1.9 1.1 0.18 0.73 1.5 1.6 1.8 0.48 Direction of hydrophobic moment (EISD860103) 0 -0.96 -0.86 -0.98 0.76 -1 -0.89 0 -0.75 0.99 0.89 -0.99 0.94 0.92 0.22 -0.67 0.09 0.67 -0.93 0.84 Molecular weight (FASG760101) 89.09 174.2 132.12 133.1 121.15 146.15 147.13 75.07 155.16 131.17 131.17 146.19 149.21 165.19 115.13 105.09 119.12 204.24 181.19 117.15 Melting point (FASG760102) 297 238 236 270 178 185 249 290 277 284 337 224 283 284 222 228 253 282 344 293 Optical rotation (FASG760103) 1.8 12.5 -5.6 5.05 -16.5 6.3 12 0 -38.5 12.4 -11 14.6 -10 -34.5 -86.2 -7.5 -28 -33.7 -10 5.63 pK-N (FASG760104) 9.69 8.99 8.8 9.6 8.35 9.13 9.67 9.78 9.17 9.68 9.6 9.18 9.21 9.18 10.64 9.21 9.1 9.44 9.11 9.62 pK-C (FASG760105) 2.34 1.82 2.02 1.88 1.92 2.17 2.1 2.35 1.82 2.36 2.36 2.16 2.28 2.16 1.95 2.19 2.09 2.43 2.2 2.32 Hydrophobic parameter pi (FAUJ830101) 0.31 -1.01 -0.6 -0.77 1.54 -0.22 -0.64 0 0.13 1.8 1.7 -0.99 1.23 1.79 0.72 -0.04 0.26 2.25 0.96 1.22 Graph shape index (FAUJ880101) 1.28 2.34 1.6 1.6 1.77 1.56 1.56 0 2.99 4.19 2.59 1.89 2.35 2.94 2.67 1.31 3.03 3.21 2.94 3.67 Smoothed upsilon steric parameter (FAUJ880102) 0.53 0.69 0.58 0.59 0.66 0.71 0.72 0 0.64 0.96 0.92 0.78 0.77 0.71 0 0.55 0.63 0.84 0.71 0.89 Normalized van der Waals volume (FAUJ880103) 1 6.13 2.95 2.78 2.43 3.95 3.78 0 4.66 4 4 4.77 4.43 5.89 2.72 1.6 2.6 8.08 6.47 3 STERIMOL length of the side chain (FAUJ880104) 2.87 7.82 4.58 4.74 4.47 6.11 5.97 2.06 5.23 4.92 4.92 6.89 6.36 4.62 4.11 3.97 4.11 7.68 4.73 4.11 STERIMOL minimum width of the side chain (FAUJ880105) 1.52 1.52 1.52 1.52 1.52 1.52 1.52 1 1.52 1.9 1.52 1.52 1.52 1.52 1.52 1.52 1.73 1.52 1.52 1.9 STERIMOL maximum width of the side chain (FAUJ880106) 2.04 6.24 4.37 3.78 3.41 3.53 3.31 1 5.66 3.49 4.45 4.87 4.8 6.02 4.31 2.7 3.17 5.9 6.72 3.17 N.m.r. chemical shift of alpha-carbon (FAUJ880107) 7.3 11.1 8 9.2 14.4 10.6 11.4 0 10.2 16.1 10.1 10.9 10.4 13.9 17.8 13.1 16.7 13.2 13.9 17.2 Localized electrical effect (FAUJ880108) -0.01 0.04 0.06 0.15 0.12 0.05 0.07 0 0.08 -0.01 -0.01 0 0.04 0.03 0 0.11 0.04 0 0.03 0.01 Number of hydrogen bond donors (FAUJ880109) 0 4 2 1 0 2 1 0 1 0 0 2 0 0 0 1 1 1 1 0 Number of full nonbonding orbitals (FAUJ880110) 0 3 3 4 0 3 4 0 1 0 0 1 0 0 0 2 2 0 2 0 Positive charge (FAUJ880111) 0 1 0 0 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 Negative charge (FAUJ880112) 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 pK-a(RCOOH) (FAUJ880113) 4.76 4.3 3.64 5.69 3.67 4.54 5.48 3.77 2.84 4.81 4.79 4.27 4.25 4.31 0 3.83 3.87 4.75 4.3 4.86 Helix-coil equilibrium constant (FINA770101) 1.08 1.05 0.85 0.85 0.95 0.95 1.15 0.55 1 1.05 1.25 1.15 1.15 1.1 0.71 0.75 0.75 1.1 1.1 0.95 Helix initiation parameter at posision i-1 (FINA910101) 1 0.7 1.7 3.2 1 1 1.7 1 1 0.6 1 0.7 1 1 1 1.7 1.7 1 1 0.6 Helix initiation parameter at posision i,i+1,i+2 (FINA910102) 1 0.7 1 1.7 1 1 1.7 1.3 1 1 1 0.7 1 1 13 1 1 1 1 1 Helix termination parameter at posision j-2,j-1,j (FINA910103) 1.2 1.7 1.2 0.7 1 1 0.7 0.8 1.2 0.8 1 1.7 1 1 1 1.5 1 1 1 0.8 Helix termination parameter at posision j+1 (FINA910104) 1 1.7 1 0.7 1 1 0.7 1.5 1 1 1 1.7 1 1 0.1 1 1 1 1 1 Partition coefficient (GARJ730101) 0.28 0.1 0.25 0.21 0.28 0.35 0.33 0.17 0.21 0.82 1 0.09 0.74 2.18 0.39 0.12 0.21 5.7 1.26 0.6 Alpha-helix indices (GEIM800101) 1.29 1 0.81 1.1 0.79 1.07 1.49 0.63 1.33 1.05 1.31 1.33 1.54 1.13 0.63 0.78 0.77 1.18 0.71 0.81 Alpha-helix indices for alpha-proteins (GEIM800102) 1.13 1.09 1.06 0.94 1.32 0.93 1.2 0.83 1.09 1.05 1.13 1.08 1.23 1.01 0.82 1.01 1.17 1.32 0.88 1.13 Alpha-helix indices for beta-proteins (GEIM800103) 1.55 0.2 1.2 1.55 1.44 1.13 1.67 0.59 1.21 1.27 1.25 1.2 1.37 0.4 0.21 1.01 0.55 1.86 1.08 0.64 Alpha-helix indices for alpha/beta-proteins (GEIM800104) 1.19 1 0.94 1.07 0.95 1.32 1.64 0.6 1.03 1.12 1.18 1.27 1.49 1.02 0.68 0.81 0.85 1.18 0.77 0.74 Beta-strand indices (GEIM800105) 0.84 1.04 0.66 0.59 1.27 1.02 0.57 0.94 0.81 1.29 1.1 0.86 0.88 1.15 0.8 1.05 1.2 1.15 1.39 1.56 Beta-strand indices for beta-proteins (GEIM800106) 0.86 1.15 0.6 0.66 0.91 1.11 0.37 0.86 1.07 1.17 1.28 1.01 1.15 1.34 0.61 0.91 1.14 1.13 1.37 1.31 Beta-strand indices for alpha/beta-proteins (GEIM800107) 0.91 0.99 0.72 0.74 1.12 0.9 0.41 0.91 1.01 1.29 1.23 0.86 0.96 1.26 0.65 0.93 1.05 1.15 1.21 1.58 Aperiodic indices (GEIM800108) 0.91 1 1.64 1.4 0.93 0.94 0.97 1.51 0.9 0.65 0.59 0.82 0.58 0.72 1.66 1.23 1.04 0.67 0.92 0.6 Aperiodic indices for alpha-proteins (GEIM800109) 0.8 0.96 1.1 1.6 0 1.6 0.4 2 0.96 0.85 0.8 0.94 0.39 1.2 2.1 1.3 0.6 0 1.8 0.8 Aperiodic indices for beta-proteins (GEIM800110) 1.1 0.93 1.57 1.41 1.05 0.81 1.4 1.3 0.85 0.67 0.52 0.94 0.69 0.6 1.77 1.13 0.88 0.62 0.41 0.58 Aperiodic indices for alpha/beta-proteins (GEIM800111) 0.93 1.01 1.36 1.22 0.92 0.83 1.05 1.45 0.96 0.58 0.59 0.91 0.6 0.71 1.67 1.25 1.08 0.68 0.98 0.62 Hydrophobicity factor (GOLD730101) 0.75 0.75 0.69 0 1 0.59 0 0 0 2.95 2.4 1.5 1.3 2.65 2.6 0 0.45 3 2.85 1.7 Residue volume (GOLD730102) 88.3 181.2 125.1 110.8 112.4 148.7 140.5 60 152.6 168.5 168.5 175.6 162.2 189 122.2 88.7 118.2 227 193 141.4 Composition (GRAR740101) 0 0.65 1.33 1.38 2.75 0.89 0.92 0.74 0.58 0 0 0.33 0 0 0.39 1.42 0.71 0.13 0.2 0 Polarity (GRAR740102) 8.1 10.5 11.6 13 5.5 10.5 12.3 9 10.4 5.2 4.9 11.3 5.7 5.2 8 9.2 8.6 5.4 6.2 5.9 Volume (GRAR740103) 31 124 56 54 55 85 83 3 96 111 111 119 105 132 32.5 32 61 170 136 84 Partition energy (GUYH850101) 0.1 1.91 0.48 0.78 -1.42 0.95 0.83 0.33 -0.5 -1.13 -1.18 1.4 -1.59 -2.12 0.73 0.52 0.07 -0.51 -0.21 -1.27 Hydration number (Hopfinger, 1971), Cited by Charton-Charton (HOPA770101) 1 2.3 2.2 6.5 0.1 2.1 6.2 1.1 2.8 0.8 0.8 5.3 0.7 1.4 0.9 1.7 1.5 1.9 2.1 0.9 Hydrophilicity value (HOPT810101) -0.5 3 0.2 3 -1 0.2 3 0 -0.5 -1.8 -1.8 3 -1.3 -2.5 0 0.3 -0.4 -3.4 -2.3 -1.5 Heat capacity (HUTJ700101) 29.22 26.37 38.3 37.09 50.7 44.02 41.84 23.71 59.64 45 48.03 57.1 69.32 48.52 36.13 32.4 35.2 56.92 51.73 40.35 Absolute entropy (HUTJ700102) 30.88 68.43 41.7 40.66 53.83 46.62 44.98 24.74 65.99 49.71 50.62 63.21 55.32 51.06 39.21 35.65 36.5 60 51.15 42.75 Entropy of formation (HUTJ700103) 154.33 341.01 207.9 194.91 219.79 235.51 223.16 127.9 242.54 233.21 232.3 300.46 202.65 204.74 179.93 174.06 205.8 237.01 229.15 207.6 Normalized relative frequency of alpha-helix (ISOY800101) 1.53 1.17 0.6 1 0.89 1.27 1.63 0.44 1.03 1.07 1.32 1.26 1.66 1.22 0.25 0.65 0.86 1.05 0.7 0.93 Normalized relative frequency of extended structure (ISOY800102) 0.86 0.98 0.74 0.69 1.39 0.89 0.66 0.7 1.06 1.31 1.01 0.77 1.06 1.16 1.16 1.09 1.24 1.17 1.28 1.4 Normalized relative frequency of bend (ISOY800103) 0.78 1.06 1.56 1.5 0.6 0.78 0.97 1.73 0.83 0.4 0.57 1.01 0.3 0.67 1.55 1.19 1.09 0.74 1.14 0.44 Normalized relative frequency of bend R (ISOY800104) 1.09 0.97 1.14 0.77 0.5 0.83 0.92 1.25 0.67 0.66 0.44 1.25 0.45 0.5 2.96 1.21 1.33 0.62 0.94 0.56 Normalized relative frequency of bend S (ISOY800105) 0.35 0.75 2.12 2.16 0.5 0.73 0.65 2.4 1.19 0.12 0.58 0.83 0.22 0.89 0.43 1.24 0.85 0.62 1.44 0.43 Normalized relative frequency of helix end (ISOY800106) 1.09 1.07 0.88 1.24 1.04 1.09 1.14 0.27 1.07 0.97 1.3 1.2 0.55 0.8 1.78 1.2 0.99 1.03 0.69 0.77 Normalized relative frequency of double bend (ISOY800107) 1.34 2.78 0.92 1.77 1.44 0.79 2.54 0.95 0 0.52 1.05 0.79 0 0.43 0.37 0.87 1.14 1.79 0.73 0 Normalized relative frequency of coil (ISOY800108) 0.47 0.52 2.16 1.15 0.41 0.95 0.64 3.03 0.89 0.62 0.53 0.98 0.68 0.61 0.63 1.03 0.39 0.63 0.83 0.76 Average accessible surface area (JANJ780101) 27.8 94.7 60.1 60.6 15.5 68.7 68.2 24.5 50.7 22.8 27.6 103 33.5 25.5 51.5 42 45 34.7 55.2 23.7 Percentage of buried residues (JANJ780102) 51 5 22 19 74 16 16 52 34 66 60 3 52 58 25 35 30 49 24 64 Percentage of exposed residues (JANJ780103) 15 67 49 50 5 56 55 10 34 13 16 85 20 10 45 32 32 17 41 14 Ratio of buried and accessible molar fractions (JANJ790101) 1.7 0.1 0.4 0.4 4.6 0.3 0.3 1.8 0.8 3.1 2.4 0.05 1.9 2.2 0.6 0.8 0.7 1.6 0.5 2.9 Transfer free energy (JANJ790102) 0.3 -1.4 -0.5 -0.6 0.9 -0.7 -0.7 0.3 -0.1 0.7 0.5 -1.8 0.4 0.5 -0.3 -0.1 -0.2 0.3 -0.4 0.6 Hydrophobicity (JOND750101) 0.87 0.85 0.09 0.66 1.52 0 0.67 0.1 0.87 3.15 2.17 1.64 1.67 2.87 2.77 0.07 0.07 3.77 2.67 1.87 pK (-COOH) (JOND750102) 2.34 1.18 2.02 2.01 1.65 2.17 2.19 2.34 1.82 2.36 2.36 2.18 2.28 1.83 1.99 2.21 2.1 2.38 2.2 2.32 Relative frequency of occurrence (JOND920101) 0.077 0.051 0.043 0.052 0.02 0.041 0.062 0.074 0.023 0.053 0.091 0.059 0.024 0.04 0.051 0.069 0.059 0.014 0.032 0.066 Relative mutability (JOND920102) 100 83 104 86 44 84 77 50 91 103 54 72 93 51 58 117 107 25 50 98 Amino acid distribution (JUKT750101) 5.3 2.6 3 3.6 1.3 2.4 3.3 4.8 1.4 3.1 4.7 4.1 1.1 2.3 2.5 4.5 3.7 0.8 2.3 4.2 Sequence frequency (JUNJ780101) 685 382 397 400 241 313 427 707 155 394 581 575 132 303 366 593 490 99 292 553 Average relative probability of helix (KANM800101) 1.36 1 0.89 1.04 0.82 1.14 1.48 0.63 1.11 1.08 1.21 1.22 1.45 1.05 0.52 0.74 0.81 0.97 0.79 0.94 Average relative probability of beta-sheet (KANM800102) 0.81 0.85 0.62 0.71 1.17 0.98 0.53 0.88 0.92 1.48 1.24 0.77 1.05 1.2 0.61 0.92 1.18 1.18 1.23 1.66 Average relative probability of inner helix (KANM800103) 1.45 1.15 0.64 0.91 0.7 1.14 1.29 0.53 1.13 1.23 1.56 1.27 1.83 1.2 0.21 0.48 0.77 1.17 0.74 1.1 Average relative probability of inner beta-sheet (KANM800104) 0.75 0.79 0.33 0.31 1.46 0.75 0.46 0.83 0.83 1.87 1.56 0.66 0.86 1.37 0.52 0.82 1.36 0.79 1.08 2 Flexibility parameter for no rigid neighbors (KARP850101) 1.041 1.038 1.117 1.033 0.96 1.165 1.094 1.142 0.982 1.002 0.967 1.093 0.947 0.93 1.055 1.169 1.073 0.925 0.961 0.982 Flexibility parameter for one rigid neighbor (KARP850102) 0.946 1.028 1.006 1.089 0.878 1.025 1.036 1.042 0.952 0.892 0.961 1.082 0.862 0.912 1.085 1.048 1.051 0.917 0.93 0.927 Flexibility parameter for two rigid neighbors (KARP850103) 0.892 0.901 0.93 0.932 0.925 0.885 0.933 0.923 0.894 0.872 0.921 1.057 0.804 0.914 0.932 0.923 0.934 0.803 0.837 0.913 The Kerr-constant increments (KHAG800101) 49.1 133 -3.6 0 0 20 0 64.6 75.7 18.9 15.6 0 6.8 54.7 43.8 44.4 31 70.5 0 29.5 Net charge (KLEP840101) 0 1 0 -1 0 0 -1 0 0 0 0 1 0 0 0 0 0 0 0 0 Side chain interaction parameter (KRIW710101) 4.6 6.5 5.9 5.7 -1 6.1 5.6 7.6 4.5 2.6 3.25 7.9 1.4 3.2 7 5.25 4.8 4 4.35 3.4 Side chain interaction parameter (KRIW790101) 4.32 6.55 6.24 6.04 1.73 6.13 6.17 6.09 5.66 2.31 3.93 7.92 2.44 2.59 7.19 5.37 5.16 2.78 3.58 3.31 Fraction of site occupied by water (KRIW790102) 0.28 0.34 0.31 0.33 0.11 0.39 0.37 0.28 0.23 0.12 0.16 0.59 0.08 0.1 0.46 0.27 0.26 0.15 0.25 0.22 Side chain volume (KRIW790103) 27.5 105 58.7 40 44.6 80.7 62 0 79 93.5 93.5 100 94.1 115.5 41.9 29.3 51.3 145.5 117.3 71.5 Hydropathy index (KYTJ820101) 1.8 -4.5 -3.5 -3.5 2.5 -3.5 -3.5 -0.4 -3.2 4.5 3.8 -3.9 1.9 2.8 -1.6 -0.8 -0.7 -0.9 -1.3 4.2 Transfer free energy, CHP/water (LAWE840101) -0.48 -0.06 -0.87 -0.75 -0.32 -0.32 -0.71 0 -0.51 0.81 1.02 -0.09 0.81 1.03 2.03 0.05 -0.35 0.66 1.24 0.56 Hydrophobic parameter (LEVM760101) -0.5 3 0.2 2.5 -1 0.2 2.5 0 -0.5 -1.8 -1.8 3 -1.3 -2.5 -1.4 0.3 -0.4 -3.4 -2.3 -1.5 Distance between C-alpha and centroid of side chain (LEVM760102) 0.77 3.72 1.98 1.99 1.38 2.58 2.63 0 2.76 1.83 2.08 2.94 2.34 2.97 1.42 1.28 1.43 3.58 3.36 1.49 Side chain angle theta(AAR) (LEVM760103) 121.9 121.4 117.5 121.2 113.7 118 118.2 0 118.2 118.9 118.1 122 113.1 118.2 81.9 117.9 117.1 118.4 110 121.7 Side chain torsion angle phi(AAAR) (LEVM760104) 243.2 206.6 207.1 215 209.4 205.4 213.6 300 219.9 217.9 205.6 210.9 204 203.7 237.4 232 226.7 203.7 195.6 220.3 Radius of gyration of side chain (LEVM760105) 0.77 2.38 1.45 1.43 1.22 1.75 1.77 0.58 1.78 1.56 1.54 2.08 1.8 1.9 1.25 1.08 1.24 2.21 2.13 1.29 van der Waals parameter R0 (LEVM760106) 5.2 6 5 5 6.1 6 6 4.2 6 7 7 6 6.8 7.1 6.2 4.9 5 7.6 7.1 6.4 van der Waals parameter epsilon (LEVM760107) 0.025 0.2 0.1 0.1 0.1 0.1 0.1 0.025 0.1 0.19 0.19 0.2 0.19 0.39 0.17 0.025 0.1 0.56 0.39 0.15 Normalized frequency of alpha-helix, with weights (LEVM780101) 1.29 0.96 0.9 1.04 1.11 1.27 1.44 0.56 1.22 0.97 1.3 1.23 1.47 1.07 0.52 0.82 0.82 0.99 0.72 0.91 Normalized frequency of beta-sheet, with weights (LEVM780102) 0.9 0.99 0.76 0.72 0.74 0.8 0.75 0.92 1.08 1.45 1.02 0.77 0.97 1.32 0.64 0.95 1.21 1.14 1.25 1.49 Normalized frequency of reverse turn, with weights (LEVM780103) 0.77 0.88 1.28 1.41 0.81 0.98 0.99 1.64 0.68 0.51 0.58 0.96 0.41 0.59 1.91 1.32 1.04 0.76 1.05 0.47 Normalized frequency of alpha-helix, unweighted (LEVM780104) 1.32 0.98 0.95 1.03 0.92 1.1 1.44 0.61 1.31 0.93 1.31 1.25 1.39 1.02 0.58 0.76 0.79 0.97 0.73 0.93 Normalized frequency of beta-sheet, unweighted (LEVM780105) 0.86 0.97 0.73 0.69 1.04 1 0.66 0.89 0.85 1.47 1.04 0.77 0.93 1.21 0.68 1.02 1.27 1.26 1.31 1.43 Normalized frequency of reverse turn, unweighted (LEVM780106) 0.79 0.9 1.25 1.47 0.79 0.92 1.02 1.67 0.81 0.5 0.57 0.99 0.51 0.77 1.78 1.3 0.97 0.79 0.93 0.46 Frequency of occurrence in beta-bends (LEWP710101) 0.22 0.28 0.42 0.73 0.2 0.26 0.08 0.58 0.14 0.22 0.19 0.27 0.38 0.08 0.46 0.55 0.49 0.43 0.46 0.08 Conformational preference for all beta-strands (LIFS790101) 0.92 0.93 0.6 0.48 1.16 0.95 0.61 0.61 0.93 1.81 1.3 0.7 1.19 1.25 0.4 0.82 1.12 1.54 1.53 1.81 Conformational preference for parallel beta-strands (LIFS790102) 1 0.68 0.54 0.5 0.91 0.28 0.59 0.79 0.38 2.6 1.42 0.59 1.49 1.3 0.35 0.7 0.59 0.89 1.08 2.63 Conformational preference for antiparallel beta-strands (LIFS790103) 0.9 1.02 0.62 0.47 1.24 1.18 0.62 0.56 1.12 1.54 1.26 0.74 1.09 1.23 0.42 0.87 1.3 1.75 1.68 1.53 Average surrounding hydrophobicity (MANP780101) 12.97 11.72 11.42 10.85 14.63 11.76 11.89 12.43 12.16 15.67 14.9 11.36 14.39 14 11.37 11.23 11.69 13.93 13.42 15.71 Normalized frequency of alpha-helix (MAXF760101) 1.43 1.18 0.64 0.92 0.94 1.22 1.67 0.46 0.98 1.04 1.36 1.27 1.53 1.19 0.49 0.7 0.78 1.01 0.69 0.98 Normalized frequency of extended structure (MAXF760102) 0.86 0.94 0.74 0.72 1.17 0.89 0.62 0.97 1.06 1.24 0.98 0.79 1.08 1.16 1.22 1.04 1.18 1.07 1.25 1.33 Normalized frequency of zeta R (MAXF760103) 0.64 0.62 3.14 1.92 0.32 0.8 1.01 0.63 2.05 0.92 0.37 0.89 1.07 0.86 0.5 1.01 0.92 1 1.31 0.87 Normalized frequency of left-handed alpha-helix (MAXF760104) 0.17 0.76 2.62 1.08 0.95 0.91 0.28 5.02 0.57 0.26 0.21 1.17 0 0.28 0.12 0.57 0.23 0 0.97 0.24 Normalized frequency of zeta L (MAXF760105) 1.13 0.48 1.11 1.18 0.38 0.41 1.02 3.84 0.3 0.4 0.65 1.13 0 0.45 0 0.81 0.71 0.93 0.38 0.48 Normalized frequency of alpha region (MAXF760106) 1 1.18 0.87 1.39 1.09 1.13 1.04 0.46 0.71 0.68 1.01 1.05 0.36 0.65 1.95 1.56 1.23 1.1 0.87 0.58 Refractivity (McMeekin et al., 1964), Cited by Jones (MCMT640101) 4.34 26.66 13.28 12 35.77 17.56 17.26 0 21.81 19.06 18.78 21.29 21.64 29.4 10.93 6.35 11.01 42.53 31.53 13.92 Retention coefficient in HPLC, pH7.4 (MEEJ800101) 0.5 0.8 0.8 -8.2 -6.8 -4.8 -16.9 0 -3.5 13.9 8.8 0.1 4.8 13.2 6.1 1.2 2.7 14.9 6.1 2.7 Retention coefficient in HPLC, pH2.1 (MEEJ800102) -0.1 -4.5 -1.6 -2.8 -2.2 -2.5 -7.5 -0.5 0.8 11.8 10 -3.2 7.1 13.9 8 -3.7 1.5 18.1 8.2 3.3 Retention coefficient in NaClO4 (MEEJ810101) 1.1 -0.4 -4.2 -1.6 7.1 -2.9 0.7 -0.2 -0.7 8.5 11 -1.9 5.4 13.4 4.4 -3.2 -1.7 17.1 7.4 5.9 Retention coefficient in NaH2PO4 (MEEJ810102) 1 -2 -3 -0.5 4.6 -2 1.1 0.2 -2.2 7 9.6 -3 4 12.6 3.1 -2.9 -0.6 15.1 6.7 4.6 Average reduced distance for C-alpha (MEIH800101) 0.93 0.98 0.98 1.01 0.88 1.02 1.02 1.01 0.89 0.79 0.85 1.05 0.84 0.78 1 1.02 0.99 0.83 0.93 0.81 Average reduced distance for side chain (MEIH800102) 0.94 1.09 1.04 1.08 0.84 1.11 1.12 1.01 0.92 0.76 0.82 1.23 0.83 0.73 1.04 1.04 1.02 0.87 1.03 0.81 Average side chain orientation angle (MEIH800103) 87 81 70 71 104 66 72 90 90 105 104 65 100 108 78 83 83 94 83 94 Effective partition energy (MIYS850101) 2.36 1.92 1.7 1.67 3.36 1.75 1.74 2.06 2.41 4.17 3.93 1.23 4.22 4.37 1.89 1.81 2.04 3.82 2.91 3.49 Normalized frequency of alpha-helix (NAGK730101) 1.29 0.83 0.77 1 0.94 1.1 1.54 0.72 1.29 0.94 1.23 1.23 1.23 1.23 0.7 0.78 0.87 1.06 0.63 0.97 Normalized frequency of bata-structure (NAGK730102) 0.96 0.67 0.72 0.9 1.13 1.18 0.33 0.9 0.87 1.54 1.26 0.81 1.29 1.37 0.75 0.77 1.23 1.13 1.07 1.41 Normalized frequency of coil (NAGK730103) 0.72 1.33 1.38 1.04 1.01 0.81 0.75 1.35 0.76 0.8 0.63 0.84 0.62 0.58 1.43 1.34 1.03 0.87 1.35 0.83 AA composition of total proteins (NAKH900101) 7.99 5.86 4.33 5.14 1.81 3.98 6.1 6.91 2.17 5.48 9.16 6.01 2.5 3.83 4.95 6.84 5.77 1.34 3.15 6.65 SD of AA composition of total proteins (NAKH900102) 3.73 3.34 2.33 2.23 2.3 2.36 3 3.36 1.55 2.52 3.4 3.36 1.37 1.94 3.18 2.83 2.63 1.15 1.76 2.53 AA composition of mt-proteins (NAKH900103) 5.74 1.92 5.25 2.11 1.03 2.3 2.63 5.66 2.3 9.12 15.36 3.2 5.3 6.51 4.79 7.55 7.51 2.51 4.08 5.12 Normalized composition of mt-proteins (NAKH900104) -0.6 -1.18 0.39 -1.36 -0.34 -0.71 -1.16 -0.37 0.08 1.44 1.82 -0.84 2.04 1.38 -0.05 0.25 0.66 1.02 0.53 -0.6 AA composition of mt-proteins from animal (NAKH900105) 5.88 1.54 4.38 1.7 1.11 2.3 2.6 5.29 2.33 8.78 16.52 2.58 6 6.58 5.29 7.68 8.38 2.89 3.51 4.66 Normalized composition from animal (NAKH900106) -0.57 -1.29 0.02 -1.54 -0.3 -0.71 -1.17 -0.48 0.1 1.31 2.16 -1.02 2.55 1.42 0.11 0.3 0.99 1.35 0.2 -0.79 AA composition of mt-proteins from fungi and plant (NAKH900107) 5.39 2.81 7.31 3.07 0.86 2.31 2.7 6.52 2.23 9.94 12.64 4.67 3.68 6.34 3.62 7.24 5.44 1.64 5.42 6.18 Normalized composition from fungi and plant (NAKH900108) -0.7 -0.91 1.28 -0.93 -0.41 -0.71 -1.13 -0.12 0.04 1.77 1.02 -0.4 0.86 1.29 -0.42 0.14 -0.13 0.26 1.29 -0.19 AA composition of membrane proteins (NAKH900109) 9.25 3.96 3.71 3.89 1.07 3.17 4.8 8.51 1.88 6.47 10.94 3.5 3.14 6.36 4.36 6.26 5.66 2.22 3.28 7.55 Normalized composition of membrane proteins (NAKH900110) 0.34 -0.57 -0.27 -0.56 -0.32 -0.34 -0.43 0.48 -0.19 0.39 0.52 -0.75 0.47 1.3 -0.19 -0.2 -0.04 0.77 0.07 0.36 Transmembrane regions of non-mt-proteins (NAKH900111) 10.17 1.21 1.36 1.18 1.48 1.57 1.15 8.87 1.07 10.91 16.22 1.04 4.12 9.6 2.24 5.38 5.61 2.67 2.68 11.44 Transmembrane regions of mt-proteins (NAKH900112) 6.61 0.41 1.84 0.59 0.83 1.2 1.63 4.88 1.14 12.91 21.66 1.15 7.17 7.76 3.51 6.84 8.89 2.11 2.57 6.3 Ratio of average and computed composition (NAKH900113) 1.61 0.4 0.73 0.75 0.37 0.61 1.5 3.12 0.46 1.61 1.37 0.62 1.59 1.24 0.67 0.68 0.92 1.63 0.67 1.3 AA composition of CYT of single-spanning proteins (NAKH920101) 8.63 6.75 4.18 6.24 1.03 4.76 7.82 6.8 2.7 3.48 8.44 6.25 2.14 2.73 6.28 8.53 4.43 0.8 2.54 5.44 AA composition of CYT2 of single-spanning proteins (NAKH920102) 10.88 6.01 5.75 6.13 0.69 4.68 9.34 7.72 2.15 1.8 8.03 6.11 3.79 2.93 7.21 7.25 3.51 0.47 1.01 4.57 AA composition of EXT of single-spanning proteins (NAKH920103) 5.15 4.38 4.81 5.75 3.24 4.45 7.05 6.38 2.69 4.4 8.11 5.25 1.6 3.52 5.65 8.04 7.41 1.68 3.42 7 AA composition of EXT2 of single-spanning proteins (NAKH920104) 5.04 3.73 5.94 5.26 2.2 4.5 6.07 7.09 2.99 4.32 9.88 6.31 1.85 3.72 6.22 8.05 5.2 2.1 3.32 6.19 AA composition of MEM of single-spanning proteins (NAKH920105) 9.9 0.09 0.94 0.35 2.55 0.87 0.08 8.14 0.2 15.25 22.28 0.16 1.85 6.47 2.38 4.17 4.33 2.21 3.42 14.34 AA composition of CYT of multi-spanning proteins (NAKH920106) 6.69 6.65 4.49 4.97 1.7 5.39 7.76 6.32 2.11 4.51 8.23 8.36 2.46 3.59 5.2 7.4 5.18 1.06 2.75 5.27 AA composition of EXT of multi-spanning proteins (NAKH920107) 5.08 4.75 5.75 5.96 2.95 4.24 6.04 8.2 2.1 4.95 8.03 4.93 2.61 4.36 4.84 6.41 5.87 2.31 4.55 6.07 AA composition of MEM of multi-spanning proteins (NAKH920108) 9.36 0.27 2.31 0.94 2.56 1.14 0.94 6.17 0.47 13.73 16.64 0.58 3.93 10.99 1.96 5.58 4.68 2.2 3.13 12.43 8 A contact number (NISK800101) 0.23 -0.26 -0.94 -1.13 1.78 -0.57 -0.75 -0.07 0.11 1.19 1.03 -1.05 0.66 0.48 -0.76 -0.67 -0.36 0.9 0.59 1.24 14 A contact number (NISK860101) -0.22 -0.93 -2.65 -4.12 4.66 -2.76 -3.64 -1.62 1.28 5.58 5.01 -4.18 3.51 5.27 -3.03 -2.84 -1.2 5.2 2.15 4.45 Transfer energy, organic solvent/water (NOZY710101) 0.5 0 0 0 0 0 0 0 0.5 1.8 1.8 0 1.3 2.5 0 0 0.4 3.4 2.3 1.5 Average non-bonded energy per atom (OOBM770101) -1.895 -1.475 -1.56 -1.518 -2.035 -1.521 -1.535 -1.898 -1.755 -1.951 -1.966 -1.374 -1.963 -1.864 -1.699 -1.753 -1.767 -1.869 -1.686 -1.981 Short and medium range non-bonded energy per atom (OOBM770102) -1.404 -0.921 -1.178 -1.162 -1.365 -1.116 -1.163 -1.364 -1.215 -1.189 -1.315 -1.074 -1.303 -1.135 -1.236 -1.297 -1.252 -1.03 -1.03 -1.254 Long range non-bonded energy per atom (OOBM770103) -0.491 -0.554 -0.382 -0.356 -0.67 -0.405 -0.371 -0.534 -0.54 -0.762 -0.65 -0.3 -0.659 -0.729 -0.463 -0.455 -0.515 -0.839 -0.656 -0.728 Average non-bonded energy per residue (OOBM770104) -9.475 -16.225 -12.48 -12.144 -12.21 -13.689 -13.815 -7.592 -17.55 -15.608 -15.728 -12.366 -15.704 -20.504 -11.893 -10.518 -12.369 -26.166 -20.232 -13.867 Short and medium range non-bonded energy per residue (OOBM770105) -7.02 -10.131 -9.424 -9.296 -8.19 -10.044 -10.467 -5.456 -12.15 -9.512 -10.52 -9.666 -10.424 -12.485 -8.652 -7.782 -8.764 -14.42 -12.36 -8.778 Optimized beta-structure-coil equilibrium constant (OOBM850101) 2.01 0.84 0.03 -2.05 1.98 1.02 0.93 0.12 -0.14 3.7 2.73 2.55 1.75 2.68 0.41 1.47 2.39 2.49 2.23 3.5 Optimized propensity to form reverse turn (OOBM850102) 1.34 0.95 2.49 3.32 1.07 1.49 2.2 2.07 1.27 0.66 0.54 0.61 0.7 0.8 2.12 0.94 1.09 -4.65 -0.17 1.32 Optimized transfer energy parameter (OOBM850103) 0.46 -1.54 1.31 -0.33 0.2 -1.12 0.48 0.64 -1.31 3.28 0.43 -1.71 0.15 0.52 -0.58 -0.83 -1.52 1.25 -2.21 0.54 Optimized average non-bonded energy per atom (OOBM850104) -2.49 2.55 2.27 8.86 -3.13 1.79 4.04 -0.56 4.22 -10.87 -7.16 -9.97 -4.96 -6.64 5.19 -1.6 -4.75 -17.84 9.25 -3.97 Optimized side chain interaction parameter (OOBM850105) 4.55 5.97 5.56 2.85 -0.78 4.15 5.16 9.14 4.48 2.1 3.24 10.68 2.18 4.37 5.14 6.78 8.6 1.97 2.4 3.81 Normalized frequency of alpha-helix from LG (PALJ810101) 1.3 0.93 0.9 1.02 0.92 1.04 1.43 0.63 1.33 0.87 1.3 1.23 1.32 1.09 0.63 0.78 0.8 1.03 0.71 0.95 Normalized frequency of alpha-helix from CF (PALJ810102) 1.32 1.04 0.74 0.97 0.7 1.25 1.48 0.59 1.06 1.01 1.22 1.13 1.47 1.1 0.57 0.77 0.86 1.02 0.72 1.05 Normalized frequency of beta-sheet from LG (PALJ810103) 0.81 1.03 0.81 0.71 1.12 1.03 0.59 0.94 0.85 1.47 1.03 0.77 0.96 1.13 0.75 1.02 1.19 1.24 1.35 1.44 Normalized frequency of beta-sheet from CF (PALJ810104) 0.9 0.75 0.82 0.75 1.12 0.95 0.44 0.83 0.86 1.59 1.24 0.75 0.94 1.41 0.46 0.7 1.2 1.28 1.45 1.73 Normalized frequency of turn from LG (PALJ810105) 0.84 0.91 1.48 1.28 0.69 1 0.78 1.76 0.53 0.55 0.49 0.95 0.52 0.88 1.47 1.29 1.05 0.88 1.28 0.51 Normalized frequency of turn from CF (PALJ810106) 0.65 0.93 1.45 1.47 1.43 0.94 0.75 1.53 0.96 0.57 0.56 0.95 0.71 0.72 1.51 1.46 0.96 0.9 1.12 0.55 Normalized frequency of alpha-helix in all-alpha class (PALJ810107) 1.08 0.93 1.05 0.86 1.22 0.95 1.09 0.85 1.02 0.98 1.04 1.01 1.11 0.96 0.91 0.95 1.15 1.17 0.8 1.03 Normalized frequency of alpha-helix in alpha+beta class (PALJ810108) 1.34 0.91 0.83 1.06 1.27 1.13 1.69 0.47 1.11 0.84 1.39 1.08 0.9 1.02 0.48 1.05 0.74 0.64 0.73 1.18 Normalized frequency of alpha-helix in alpha/beta class (PALJ810109) 1.15 1.06 0.87 1 1.03 1.43 1.37 0.64 0.95 0.99 1.22 1.2 1.45 0.92 0.72 0.84 0.97 1.11 0.72 0.82 Normalized frequency of beta-sheet in all-beta class (PALJ810110) 0.89 1.06 0.67 0.71 1.04 1.06 0.72 0.87 1.04 1.14 1.02 1 1.41 1.32 0.69 0.86 1.15 1.06 1.35 1.66 Normalized frequency of beta-sheet in alpha+beta class (PALJ810111) 0.82 0.99 1.27 0.98 0.71 1.01 0.54 0.94 1.26 1.67 0.94 0.73 1.3 1.56 0.69 0.65 0.98 1.25 1.26 1.22 Normalized frequency of beta-sheet in alpha/beta class (PALJ810112) 0.98 1.03 0.66 0.74 1.01 0.63 0.59 0.9 1.17 1.38 1.05 0.83 0.82 1.23 0.73 0.98 1.2 1.26 1.23 1.62 Normalized frequency of turn in all-alpha class (PALJ810113) 0.69 0 1.52 2.42 0 1.44 0.63 2.64 0.22 0.43 0 1.18 0.88 2.2 1.34 1.43 0.28 0 1.53 0.14 Normalized frequency of turn in all-beta class (PALJ810114) 0.87 1.3 1.36 1.24 0.83 1.06 0.91 1.69 0.91 0.27 0.67 0.66 0 0.47 1.54 1.08 1.12 1.24 0.54 0.69 Normalized frequency of turn in alpha+beta class (PALJ810115) 0.91 0.77 1.32 0.9 0.5 1.06 0.53 1.61 1.08 0.36 0.77 1.27 0.76 0.37 1.62 1.34 0.87 1.1 1.24 0.52 Normalized frequency of turn in alpha/beta class (PALJ810116) 0.92 0.9 1.57 1.22 0.62 0.66 0.92 1.61 0.39 0.79 0.5 0.86 0.5 0.96 1.3 1.4 1.11 0.57 1.78 0.5 HPLC parameter (PARJ860101) 2.1 4.2 7 10 1.4 6 7.8 5.7 2.1 -8 -9.2 5.7 -4.2 -9.2 2.1 6.5 5.2 -10 -1.9 -3.7 Partition coefficient (PLIV810101) -2.89 -3.3 -3.41 -3.38 -2.49 -3.15 -2.94 -3.25 -2.84 -1.72 -1.61 -3.31 -1.84 -1.63 -2.5 -3.3 -2.91 -1.75 -2.42 -2.08 Surrounding hydrophobicity in folded form (PONP800101) 12.28 11.49 11 10.97 14.93 11.28 11.19 12.01 12.84 14.77 14.1 10.8 14.33 13.43 11.19 11.26 11.65 12.95 13.29 15.07 Average gain in surrounding hydrophobicity (PONP800102) 7.62 6.81 6.17 6.18 10.93 6.67 6.38 7.31 7.85 9.99 9.37 5.72 9.83 8.99 6.64 6.93 7.08 8.41 8.53 10.38 Average gain ratio in surrounding hydrophobicity (PONP800103) 2.63 2.45 2.27 2.29 3.36 2.45 2.31 2.55 2.57 3.08 2.98 2.12 3.18 3.02 2.46 2.6 2.55 2.85 2.79 3.21 Surrounding hydrophobicity in alpha-helix (PONP800104) 13.65 11.28 12.24 10.98 14.49 11.3 12.55 15.36 11.59 14.63 14.01 11.96 13.4 14.08 11.51 11.26 13 12.06 12.64 12.88 Surrounding hydrophobicity in beta-sheet (PONP800105) 14.6 13.24 11.79 13.78 15.9 12.02 13.59 14.18 15.35 14.1 16.49 13.28 16.23 14.18 14.1 13.36 14.5 13.9 14.76 16.3 Surrounding hydrophobicity in turn (PONP800106) 10.67 11.05 10.85 10.21 14.15 11.71 11.71 10.95 12.07 12.95 13.07 9.93 15 13.27 10.62 11.18 10.53 11.41 11.52 13.86 Accessibility reduction ratio (PONP800107) 3.7 2.53 2.12 2.6 3.03 2.7 3.3 3.13 3.57 7.69 5.88 1.79 5.21 6.6 2.12 2.43 2.6 6.25 3.03 7.14 Average number of surrounding residues (PONP800108) 6.05 5.7 5.04 4.95 7.86 5.45 5.1 6.16 5.8 7.51 7.37 4.88 6.39 6.62 5.65 5.53 5.81 6.98 6.73 7.62 Intercept in regression analysis (PRAM820101) 0.305 0.227 0.322 0.335 0.339 0.306 0.282 0.352 0.215 0.278 0.262 0.391 0.28 0.195 0.346 0.326 0.251 0.291 0.293 0.291 Slope in regression analysis x 1.0E1 (PRAM820102) 0.175 0.083 0.09 0.14 0.074 0.093 0.135 0.201 0.125 0.1 0.104 0.058 0.054 0.104 0.136 0.155 0.152 0.092 0.081 0.096 Correlation coefficient in regression analysis (PRAM820103) 0.687 0.59 0.489 0.632 0.263 0.527 0.669 0.67 0.594 0.564 0.541 0.407 0.328 0.577 0.6 0.692 0.713 0.632 0.495 0.529 Hydrophobicity (PRAM900101) -6.7 51.5 20.1 38.5 -8.4 17.2 34.3 -4.2 12.6 -13 -11.7 36.8 -14.2 -15.5 0.8 -2.5 -5 -7.9 2.9 -10.9 Relative frequency in reverse-turn (PRAM900104) 0.78 0.88 1.28 1.41 0.8 0.97 1 1.64 0.69 0.51 0.59 0.96 0.39 0.58 1.91 1.33 1.03 0.75 1.05 0.47 Helix-coil equilibrium constant (PTIO830101) 1.1 0.95 0.8 0.65 0.95 1 1 0.6 0.85 1.1 1.25 1 1.15 1.1 0.1 0.75 0.75 1.1 1.1 0.95 Beta-coil equilibrium constant (PTIO830102) 1 0.7 0.6 0.5 1.9 1 0.7 0.3 0.8 4 2 0.7 1.9 3.1 0.2 0.9 1.7 2.2 2.8 4 Weights for alpha-helix at the window position of -6 (QIAN880101) 0.12 0.04 -0.1 0.01 -0.25 -0.03 -0.02 -0.02 -0.06 -0.07 0.05 0.26 0 0.05 -0.19 -0.19 -0.04 -0.06 -0.14 -0.03 Weights for alpha-helix at the window position of -5 (QIAN880102) 0.26 -0.14 -0.03 0.15 -0.15 -0.13 0.21 -0.37 0.1 -0.03 -0.02 0.12 0 0.12 -0.08 0.01 -0.34 -0.01 -0.29 0.02 Weights for alpha-helix at the window position of -4 (QIAN880103) 0.64 -0.1 0.09 0.33 0.03 -0.23 0.51 -0.09 -0.23 -0.22 0.41 -0.17 0.13 -0.03 -0.43 -0.1 -0.07 -0.02 -0.38 -0.01 Weights for alpha-helix at the window position of -3 (QIAN880104) 0.29 -0.03 -0.04 0.11 -0.05 0.26 0.28 -0.67 -0.26 0 0.47 -0.19 0.27 0.24 -0.34 -0.17 -0.2 0.25 -0.3 -0.01 Weights for alpha-helix at the window position of -2 (QIAN880105) 0.68 -0.22 -0.09 -0.02 -0.15 -0.15 0.44 -0.73 -0.14 -0.08 0.61 0.03 0.39 0.06 -0.76 -0.26 -0.1 0.2 -0.04 0.12 Weights for alpha-helix at the window position of -1 (QIAN880106) 0.34 0.22 -0.33 0.06 -0.18 0.01 0.2 -0.88 -0.09 -0.03 0.2 -0.11 0.43 0.15 -0.81 -0.35 -0.37 0.07 -0.31 0.13 Weights for alpha-helix at the window position of 0 (QIAN880107) 0.57 0.23 -0.36 -0.46 -0.15 0.15 0.26 -0.71 -0.05 0 0.48 0.16 0.41 0.03 -1.12 -0.47 -0.54 -0.1 -0.35 0.31 Weights for alpha-helix at the window position of 1 (QIAN880108) 0.33 0.1 -0.19 -0.44 -0.03 0.19 0.21 -0.46 0.27 -0.33 0.57 0.23 0.79 0.48 -1.86 -0.23 -0.33 0.15 -0.19 0.24 Weights for alpha-helix at the window position of 2 (QIAN880109) 0.13 0.08 -0.07 -0.71 -0.09 0.12 0.13 -0.39 0.32 0 0.5 0.37 0.63 0.15 -1.4 -0.28 -0.21 0.02 -0.1 0.17 Weights for alpha-helix at the window position of 3 (QIAN880110) 0.31 0.18 -0.1 -0.81 -0.26 0.41 -0.06 -0.42 0.51 -0.15 0.56 0.47 0.58 0.1 -1.33 -0.49 -0.44 0.14 -0.08 -0.01 Weights for alpha-helix at the window position of 4 (QIAN880111) 0.21 0.07 -0.04 -0.58 -0.12 0.13 -0.23 -0.15 0.37 0.31 0.7 0.28 0.61 -0.06 -1.03 -0.28 -0.25 0.21 0.16 0 Weights for alpha-helix at the window position of 5 (QIAN880112) 0.18 0.21 -0.03 -0.32 -0.29 -0.27 -0.25 -0.4 0.28 -0.03 0.62 0.41 0.21 0.05 -0.84 -0.05 -0.16 0.32 0.11 0.06 Weights for alpha-helix at the window position of 6 (QIAN880113) -0.08 0.05 -0.08 -0.24 -0.25 -0.28 -0.19 -0.1 0.29 -0.01 0.28 0.45 0.11 0 -0.42 0.07 -0.33 0.36 0 -0.13 Weights for beta-sheet at the window position of -6 (QIAN880114) -0.18 -0.13 0.28 0.05 -0.26 0.21 -0.06 0.23 0.24 -0.42 -0.23 0.03 -0.42 -0.18 -0.13 0.41 0.33 -0.1 -0.1 -0.07 Weights for beta-sheet at the window position of -5 (QIAN880115) -0.01 0.02 0.41 -0.09 -0.27 0.01 0.09 0.13 0.22 -0.27 -0.25 0.08 -0.57 -0.12 0.26 0.44 0.35 -0.15 0.15 -0.09 Weights for beta-sheet at the window position of -4 (QIAN880116) -0.19 0.03 0.02 -0.06 -0.29 0.02 -0.1 0.19 -0.16 -0.08 -0.42 -0.09 -0.38 -0.32 0.05 0.25 0.22 -0.19 0.05 -0.15 Weights for beta-sheet at the window position of -3 (QIAN880117) -0.14 0.14 -0.27 -0.1 -0.64 -0.11 -0.39 0.46 -0.04 0.16 -0.57 0.04 0.24 0.08 0.02 -0.12 0 -0.1 0.18 0.29 Weights for beta-sheet at the window position of -2 (QIAN880118) -0.31 0.25 -0.53 -0.54 -0.06 0.07 -0.52 0.37 -0.32 0.57 0.09 -0.29 0.29 0.24 -0.31 0.11 0.03 0.15 0.29 0.48 Weights for beta-sheet at the window position of -1 (QIAN880119) -0.1 0.19 -0.89 -0.89 0.13 -0.04 -0.34 -0.45 -0.34 0.95 0.32 -0.46 0.43 0.36 -0.91 -0.12 0.49 0.34 0.42 0.76 Weights for beta-sheet at the window position of 0 (QIAN880120) -0.25 -0.02 -0.77 -1.01 0.13 -0.12 -0.62 -0.72 -0.16 1.1 0.23 -0.59 0.32 0.48 -1.24 -0.31 0.17 0.45 0.77 0.69 Weights for beta-sheet at the window position of 1 (QIAN880121) -0.26 -0.09 -0.34 -0.55 0.47 -0.33 -0.75 -0.56 -0.04 0.94 0.25 -0.55 -0.05 0.2 -1.28 -0.28 0.08 0.22 0.53 0.67 Weights for beta-sheet at the window position of 2 (QIAN880122) 0.05 -0.11 -0.4 -0.11 0.36 -0.67 -0.35 0.14 0.02 0.47 0.32 -0.51 -0.1 0.2 -0.79 0.03 -0.15 0.09 0.34 0.58 Weights for beta-sheet at the window position of 3 (QIAN880123) -0.44 -0.13 0.05 -0.2 0.13 -0.58 -0.28 0.08 0.09 -0.04 -0.12 -0.33 -0.21 -0.13 -0.48 0.27 0.47 -0.22 -0.11 0.06 Weights for beta-sheet at the window position of 4 (QIAN880124) -0.31 -0.1 0.06 0.13 -0.11 -0.47 -0.05 0.45 -0.06 -0.25 -0.44 -0.44 -0.28 -0.04 -0.29 0.34 0.27 -0.08 0.06 0.11 Weights for beta-sheet at the window position of 5 (QIAN880125) -0.02 0.04 0.03 0.11 -0.02 -0.17 0.1 0.38 -0.09 -0.48 -0.26 -0.39 -0.14 -0.03 -0.04 0.41 0.36 -0.01 -0.08 -0.18 Weights for beta-sheet at the window position of 6 (QIAN880126) -0.06 0.02 0.1 0.24 -0.19 -0.04 -0.04 0.17 0.19 -0.2 -0.46 -0.43 -0.52 -0.33 0.37 0.43 0.5 -0.32 0.35 0 Weights for coil at the window position of -6 (QIAN880127) -0.05 0.06 0 0.15 0.3 -0.08 -0.02 -0.14 -0.07 0.26 0.04 -0.42 0.25 0.09 0.31 -0.11 -0.06 0.19 0.33 0.04 Weights for coil at the window position of -5 (QIAN880128) -0.19 0.17 -0.38 0.09 0.41 0.04 -0.2 0.28 -0.19 -0.06 0.34 -0.2 0.45 0.07 0.04 -0.23 -0.02 0.16 0.22 0.05 Weights for coil at the window position of -4 (QIAN880129) -0.43 0.06 0 -0.31 0.19 0.14 -0.41 -0.21 0.21 0.29 -0.1 0.33 -0.01 0.25 0.28 -0.23 -0.26 0.15 0.09 -0.1 Weights for coil at the window position of -3 (QIAN880130) -0.19 -0.07 0.17 -0.27 0.42 -0.29 -0.22 0.17 0.17 -0.34 -0.22 0 -0.53 -0.31 0.14 0.22 0.1 -0.15 -0.02 -0.33 Weights for coil at the window position of -2 (QIAN880131) -0.25 0.12 0.61 0.6 0.18 0.09 -0.12 0.09 0.42 -0.54 -0.55 0.14 -0.47 -0.29 0.89 0.24 0.16 -0.44 -0.19 -0.45 Weights for coil at the window position of -1 (QIAN880132) -0.27 -0.4 0.71 0.54 0 -0.08 -0.12 1.14 0.18 -0.74 -0.54 0.45 -0.76 -0.47 1.4 0.4 -0.1 -0.46 -0.05 -0.86 Weights for coil at the window position of 0 (QIAN880133) -0.42 -0.23 0.81 0.95 -0.18 -0.01 -0.09 1.24 0.05 -1.17 -0.69 0.09 -0.86 -0.39 1.77 0.63 0.29 -0.37 -0.41 -1.32 Weights for coil at the window position of 1 (QIAN880134) -0.24 -0.04 0.45 0.65 -0.38 0.01 0.07 0.85 -0.21 -0.65 -0.8 0.17 -0.71 -0.61 2.27 0.33 0.13 -0.44 -0.49 -0.99 Weights for coil at the window position of 2 (QIAN880135) -0.14 0.21 0.35 0.66 -0.09 0.11 0.06 0.36 -0.31 -0.51 -0.8 -0.14 -0.56 -0.25 1.59 0.32 0.21 -0.17 -0.35 -0.7 Weights for coil at the window position of 3 (QIAN880136) 0.01 -0.13 -0.11 0.78 -0.31 -0.13 0.09 0.14 -0.56 -0.09 -0.81 -0.43 -0.49 -0.2 1.14 0.13 -0.02 -0.2 0.1 -0.11 Weights for coil at the window position of 4 (QIAN880137) -0.3 -0.09 -0.12 0.44 0.03 0.24 0.18 -0.12 -0.2 -0.07 -0.18 0.06 -0.44 0.11 0.77 -0.09 -0.27 -0.09 -0.25 -0.06 Weights for coil at the window position of 5 (QIAN880138) -0.23 -0.2 0.06 0.34 0.19 0.47 0.28 0.14 -0.22 0.42 -0.36 -0.15 -0.19 -0.02 0.78 -0.29 -0.3 -0.18 0.07 0.29 Weights for coil at the window position of 6 (QIAN880139) 0.08 -0.01 -0.06 0.04 0.37 0.48 0.36 -0.02 -0.45 0.09 0.24 -0.27 0.16 0.34 0.16 -0.35 -0.04 -0.06 -0.2 0.18 Average reduced distance for C-alpha (RACS770101) 0.934 0.962 0.986 0.994 0.9 1.047 0.986 1.015 0.882 0.766 0.825 1.04 0.804 0.773 1.047 1.056 1.008 0.848 0.931 0.825 Average reduced distance for side chain (RACS770102) 0.941 1.112 1.038 1.071 0.866 1.15 1.1 1.055 0.911 0.742 0.798 1.232 0.781 0.723 1.093 1.082 1.043 0.867 1.05 0.817 Side chain orientational preference (RACS770103) 1.16 1.72 1.97 2.66 0.5 3.87 2.4 1.63 0.86 0.57 0.51 3.9 0.4 0.43 2.04 1.61 1.48 0.75 1.72 0.59 Average relative fractional occurrence in A0(i) (RACS820101) 0.85 2.02 0.88 1.5 0.9 1.71 1.79 1.54 1.59 0.67 1.03 0.88 1.17 0.85 1.47 1.5 1.96 0.83 1.34 0.89 Average relative fractional occurrence in AR(i) (RACS820102) 1.58 1.14 0.77 0.98 1.04 1.24 1.49 0.66 0.99 1.09 1.21 1.27 1.41 1 1.46 1.05 0.87 1.23 0.68 0.88 Average relative fractional occurrence in AL(i) (RACS820103) 0.82 2.6 2.07 2.64 0 0 2.62 1.63 0 2.32 0 2.86 0 0 0 1.23 2.48 0 1.9 1.62 Average relative fractional occurrence in EL(i) (RACS820104) 0.78 1.75 1.32 1.25 3.14 0.93 0.94 1.13 1.03 1.26 0.91 0.85 0.41 1.07 1.73 1.31 1.57 0.98 1.31 1.11 Average relative fractional occurrence in E0(i) (RACS820105) 0.88 0.99 1.02 1.16 1.14 0.93 1.01 0.7 1.87 1.61 1.09 0.83 1.71 1.52 0.87 1.14 0.96 1.96 1.68 1.56 Average relative fractional occurrence in ER(i) (RACS820106) 0.3 0.9 2.73 1.26 0.72 0.97 1.33 3.09 1.33 0.45 0.96 0.71 1.89 1.2 0.83 1.16 0.97 1.58 0.86 0.64 Average relative fractional occurrence in A0(i-1) (RACS820107) 0.4 1.2 1.24 1.59 2.98 0.5 1.26 1.89 2.71 1.31 0.57 0.87 0 1.27 0.38 0.92 1.38 1.53 1.79 0.95 Average relative fractional occurrence in AR(i-1) (RACS820108) 1.48 1.02 0.99 1.19 0.86 1.42 1.43 0.46 1.27 1.12 1.33 1.36 1.41 1.3 0.25 0.89 0.81 1.27 0.91 0.93 Average relative fractional occurrence in AL(i-1) (RACS820109) 0 0 4.14 2.15 0 0 0 6.49 0 0 0 0 0 2.11 1.99 0 1.24 0 1.9 0 Average relative fractional occurrence in EL(i-1) (RACS820110) 1.02 1 1.31 1.76 1.05 1.05 0.83 2.39 0.4 0.83 1.06 0.94 1.33 0.41 2.73 1.18 0.77 1.22 1.09 0.88 Average relative fractional occurrence in E0(i-1) (RACS820111) 0.93 1.52 0.92 0.6 1.08 0.94 0.73 0.78 1.08 1.74 1.03 1 1.31 1.51 1.37 0.97 1.38 1.12 1.65 1.7 Average relative fractional occurrence in ER(i-1) (RACS820112) 0.99 1.19 1.15 1.18 2.32 1.52 1.36 1.4 1.06 0.81 1.26 0.91 1 1.25 0 1.5 1.18 1.33 1.09 1.01 Value of theta(i) (RACS820113) 17.05 21.25 34.81 19.27 28.84 15.42 20.12 38.14 23.07 16.66 10.89 16.46 20.61 16.26 23.94 19.95 18.92 23.36 26.49 17.06 Value of theta(i-1) (RACS820114) 14.53 17.82 13.59 19.78 30.57 22.18 18.19 37.16 22.63 20.28 14.3 14.07 20.61 19.61 52.63 18.56 21.09 19.78 26.36 21.87 Transfer free energy from chx to wat (RADA880101) 1.81 -14.92 -6.64 -8.72 1.28 -5.54 -6.81 0.94 -4.66 4.92 4.92 -5.55 2.35 2.98 0 -3.4 -2.57 2.33 -0.14 4.04 Transfer free energy from oct to wat (RADA880102) 0.52 -1.32 -0.01 0 0 -0.07 -0.79 0 0.95 2.04 1.76 0.08 1.32 2.09 0 0.04 0.27 2.51 1.63 1.18 Transfer free energy from vap to chx (RADA880103) 0.13 -5 -3.04 -2.23 -2.52 -3.84 -3.43 1.45 -5.61 -2.77 -2.64 -3.97 -3.83 -3.74 0 -1.66 -2.31 -8.21 -5.97 -2.05 Transfer free energy from chx to oct (RADA880104) 1.29 -13.6 -6.63 0 0 -5.47 -6.02 0.94 -5.61 2.88 3.16 -5.63 1.03 0.89 0 -3.44 -2.84 -0.18 -1.77 2.86 Transfer free energy from vap to oct (RADA880105) 1.42 -18.6 -9.67 0 0 -9.31 -9.45 2.39 -11.22 0.11 0.52 -9.6 -2.8 -2.85 0 -5.1 -5.15 -8.39 -7.74 0.81 Accessible surface area (RADA880106) 93.7 250.4 146.3 142.6 135.2 177.7 182.9 52.6 188.1 182.2 173.7 215.2 197.6 228.6 0 109.5 142.1 271.6 239.9 157.2 Energy transfer from out to in (95%buried) (RADA880107) -0.29 -2.71 -1.18 -1.02 0 -1.53 -0.9 -0.34 -0.94 0.24 -0.12 -2.05 -0.24 0 0 -0.75 -0.71 -0.59 -1.02 0.09 Mean polarity (RADA880108) -0.06 -0.84 -0.48 -0.8 1.36 -0.73 -0.77 -0.41 0.49 1.31 1.21 -1.18 1.27 1.27 0 -0.5 -0.27 0.88 0.33 1.09 Relative preference value at N" (RICJ880101) 0.7 0.4 1.2 1.4 0.6 1 1 1.6 1.2 0.9 0.9 1 0.3 1.2 0.7 1.6 0.3 1.1 1.9 0.7 Relative preference value at N-cap (RICJ880103) 0.5 0.4 3.5 2.1 0.6 0.4 0.4 1.8 1.1 0.2 0.2 0.7 0.8 0.2 0.8 2.3 1.6 0.3 0.8 0.1 Relative preference value at N1 (RICJ880104) 1.2 0.7 0.7 0.8 0.8 0.7 2.2 0.3 0.7 0.9 0.9 0.6 0.3 0.5 2.6 0.7 0.8 2.1 1.8 1.1 Relative preference value at N2 (RICJ880105) 1.6 0.9 0.7 2.6 1.2 0.8 2 0.9 0.7 0.7 0.3 1 1 0.9 0.5 0.8 0.7 1.7 0.4 0.6 Relative preference value at N3 (RICJ880106) 1 0.4 0.7 2.2 0.6 1.5 3.3 0.6 0.7 0.4 0.6 0.8 1 0.6 0.4 0.4 1 1.4 1.2 1.1 Relative preference value at N4 (RICJ880107) 1.1 1.5 0 0.3 1.1 1.3 0.5 0.4 1.5 1.1 2.6 0.8 1.7 1.9 0.1 0.4 0.5 3.1 0.6 1.5 Relative preference value at N5 (RICJ880108) 1.4 1.2 1.2 0.6 1.6 1.4 0.9 0.6 0.9 0.9 1.1 1.9 1.7 1 0.3 1.1 0.6 1.4 0.2 0.8 Relative preference value at Mid (RICJ880109) 1.8 1.3 0.9 1 0.7 1.3 0.8 0.5 1 1.2 1.2 1.1 1.5 1.3 0.3 0.6 1 1.5 0.8 1.2 Relative preference value at C5 (RICJ880110) 1.8 1 0.6 0.7 0 1 1.1 0.5 2.4 1.3 1.2 1.4 2.7 1.9 0.3 0.5 0.5 1.1 1.3 0.4 Relative preference value at C4 (RICJ880111) 1.3 0.8 0.6 0.5 0.7 0.2 0.7 0.5 1.9 1.6 1.4 1 2.8 2.9 0 0.5 0.6 2.1 0.8 1.4 Relative preference value at C3 (RICJ880112) 0.7 0.8 0.8 0.6 0.2 1.3 1.6 0.1 1.1 1.4 1.9 2.2 1 1.8 0 0.6 0.7 0.4 1.1 1.3 Relative preference value at C2 (RICJ880113) 1.4 2.1 0.9 0.7 1.2 1.6 1.7 0.2 1.8 0.4 0.8 1.9 1.3 0.3 0.2 1.6 0.9 0.4 0.3 0.7 Relative preference value at C1 (RICJ880114) 1.1 1 1.2 0.4 1.6 2.1 0.8 0.2 3.4 0.7 0.7 2 1 0.7 0 1.7 1 0 1.2 0.7 Relative preference value at C-cap (RICJ880115) 0.8 0.9 1.6 0.7 0.4 0.9 0.3 3.9 1.3 0.7 0.7 1.3 0.8 0.5 0.7 0.8 0.3 0 0.8 0.2 Relative preference value at C' (RICJ880116) 1 1.4 0.9 1.4 0.8 1.4 0.8 1.2 1.2 1.1 0.9 1.2 0.8 0.1 1.9 0.7 0.8 0.4 0.9 0.6 Relative preference value at C" (RICJ880117) 0.7 1.1 1.5 1.4 0.4 1.1 0.7 0.6 1 0.7 0.5 1.3 0 1.2 1.5 0.9 2.1 2.7 0.5 1 Information measure for alpha-helix (ROBB760101) 6.5 -0.9 -5.1 0.5 -1.3 1 7.8 -8.6 1.2 0.6 3.2 2.3 5.3 1.6 -7.7 -3.9 -2.6 1.2 -4.5 1.4 Information measure for N-terminal helix (ROBB760102) 2.3 -5.2 0.3 7.4 0.8 -0.7 10.3 -5.2 -2.8 -4 -2.1 -4.1 -3.5 -1.1 8.1 -3.5 2.3 -0.9 -3.7 -4.4 Information measure for middle helix (ROBB760103) 6.7 0.3 -6.1 -3.1 -4.9 0.6 2.2 -6.8 -1 3.2 5.5 0.5 7.2 2.8 -22.8 -3 -4 4 -4.6 2.5 Information measure for C-terminal helix (ROBB760104) 2.3 1.4 -3.3 -4.4 6.1 2.7 2.5 -8.3 5.9 -0.5 0.1 7.3 3.5 1.6 -24.4 -1.9 -3.7 -0.9 -0.6 2.3 Information measure for extended (ROBB760105) -2.3 0.4 -4.1 -4.4 4.4 1.2 -5 -4.2 -2.5 6.7 2.3 -3.3 2.3 2.6 -1.8 -1.7 1.3 -1 4 6.8 Information measure for pleated-sheet (ROBB760106) -2.7 0.4 -4.2 -4.4 3.7 0.8 -8.1 -3.9 -3 7.7 3.7 -2.9 3.7 3 -6.6 -2.4 1.7 0.3 3.3 7.1 Information measure for extended without H-bond (ROBB760107) 0 1.1 -2 -2.6 5.4 2.4 3.1 -3.4 0.8 -0.1 -3.7 -3.1 -2.1 0.7 7.4 1.3 0 -3.4 4.8 2.7 Information measure for turn (ROBB760108) -5 2.1 4.2 3.1 4.4 0.4 -4.7 5.7 -0.3 -4.6 -5.6 1 -4.8 -1.8 2.6 2.6 0.3 3.4 2.9 -6 Information measure for N-terminal turn (ROBB760109) -3.3 0 5.4 3.9 -0.3 -0.4 -1.8 -1.2 3 -0.5 -2.3 -1.2 -4.3 0.8 6.5 1.8 -0.7 -0.8 3.1 -3.5 Information measure for middle turn (ROBB760110) -4.7 2 3.9 1.9 6.2 -2 -4.2 5.7 -2.6 -7 -6.2 2.8 -4.8 -3.7 3.6 2.1 0.6 3.3 3.8 -6.2 Information measure for C-terminal turn (ROBB760111) -3.7 1 -0.6 -0.6 4 3.4 -4.3 5.9 -0.8 -0.5 -2.8 1.3 -1.6 1.6 -6 1.5 1.2 6.5 1.3 -4.6 Information measure for coil (ROBB760112) -2.5 -1.2 4.6 0 -4.7 -0.5 -4.4 4.9 1.6 -3.3 -2 -0.8 -4.1 -4.1 5.8 2.5 1.7 1.2 -0.6 -3.5 Information measure for loop (ROBB760113) -5.1 2.6 4.7 3.1 3.8 0.2 -5.2 5.6 -0.9 -4.5 -5.4 1 -5.3 -2.4 3.5 3.2 0 2.9 3.2 -6.3 Hydration free energy (ROBB790101) -1 0.3 -0.7 -1.2 2.1 -0.1 -0.7 0.3 1.1 4 2 -0.9 1.8 2.8 0.4 -1.2 -0.5 3 2.1 1.4 Mean area buried on transfer (ROSG850101) 86.6 162.2 103.3 97.8 132.3 119.2 113.9 62.9 155.8 158 164.1 115.5 172.9 194.1 92.9 85.6 106.5 224.6 177.7 141 Mean fractional area loss (ROSG850102) 0.74 0.64 0.63 0.62 0.91 0.62 0.62 0.72 0.78 0.88 0.85 0.52 0.85 0.88 0.64 0.66 0.7 0.85 0.76 0.86 Side chain hydropathy, uncorrected for solvation (ROSM880101) -0.67 12.1 7.23 8.72 -0.34 6.39 7.35 0 3.82 -3.02 -3.02 6.13 -1.3 -3.24 -1.75 4.35 3.86 -2.86 0.98 -2.18 Side chain hydropathy, corrected for solvation (ROSM880102) -0.67 3.89 2.27 1.57 -2 2.12 1.78 0 1.09 -3.02 -3.02 2.46 -1.67 -3.24 -1.75 0.1 -0.42 -2.86 0.98 -2.18 Loss of Side chain hydropathy by helix formation (ROSM880103) 0.4 0.3 0.9 0.8 0.5 0.7 1.3 0 1 0.4 0.6 0.4 0.3 0.7 0.9 0.4 0.4 0.6 1.2 0.4 Transfer free energy (Simon, 1976), Cited by Charton-Charton (SIMZ760101) 0.73 0.73 -0.01 0.54 0.7 -0.1 0.55 0 1.1 2.97 2.49 1.5 1.3 2.65 2.6 0.04 0.44 3 2.97 1.69 Principal component I (SNEP660101) 0.239 0.211 0.249 0.171 0.22 0.26 0.187 0.16 0.205 0.273 0.281 0.228 0.253 0.234 0.165 0.236 0.213 0.183 0.193 0.255 Principal component II (SNEP660102) 0.33 -0.176 -0.233 -0.371 0.074 -0.254 -0.409 0.37 -0.078 0.149 0.129 -0.075 -0.092 -0.011 0.37 0.022 0.136 -0.011 -0.138 0.245 Principal component III (SNEP660103) -0.11 0.079 -0.136 -0.285 -0.184 -0.067 -0.246 -0.073 0.32 0.001 -0.008 0.049 -0.041 0.438 -0.016 -0.153 -0.208 0.493 0.381 -0.155 Principal component IV (SNEP660104) -0.062 -0.167 0.166 -0.079 0.38 -0.025 -0.184 -0.017 0.056 -0.309 -0.264 -0.371 0.077 0.074 -0.036 0.47 0.348 0.05 0.22 -0.212 Zimm-Bragg parameter s at 20 C (SUEM840101) 1.071 1.033 0.784 0.68 0.922 0.977 0.97 0.591 0.85 1.14 1.14 0.939 1.2 1.086 0.659 0.76 0.817 1.107 1.02 0.95 Zimm-Bragg parameter sigma x 1.0E4 (SUEM840102) 8 0.1 0.1 70 26 33 6 0.1 0.1 55 33 1 54 18 42 0.1 0.1 77 66 0.1 Optimal matching hydrophobicity (SWER830101) -0.4 -0.59 -0.92 -1.31 0.17 -0.91 -1.22 -0.67 -0.64 1.25 1.22 -0.67 1.02 1.92 -0.49 -0.55 -0.28 0.5 1.67 0.91 Normalized frequency of alpha-helix (TANS770101) 1.42 1.06 0.71 1.01 0.73 1.02 1.63 0.5 1.2 1.12 1.29 1.24 1.21 1.16 0.65 0.71 0.78 1.05 0.67 0.99 Normalized frequency of isolated helix (TANS770102) 0.946 1.128 0.432 1.311 0.481 1.615 0.698 0.36 2.168 1.283 1.192 1.203 0 0.963 2.093 0.523 1.961 1.925 0.802 0.409 Normalized frequency of extended structure (TANS770103) 0.79 1.087 0.832 0.53 1.268 1.038 0.643 0.725 0.864 1.361 1.111 0.735 1.092 1.052 1.249 1.093 1.214 1.114 1.34 1.428 Normalized frequency of chain reversal R (TANS770104) 1.194 0.795 0.659 1.056 0.678 1.29 0.928 1.015 0.611 0.603 0.595 1.06 0.831 0.377 3.159 1.444 1.172 0.452 0.816 0.64 Normalized frequency of chain reversal S (TANS770105) 0.497 0.677 2.072 1.498 1.348 0.711 0.651 1.848 1.474 0.471 0.656 0.932 0.425 1.348 0.179 1.151 0.749 1.283 1.283 0.654 Normalized frequency of chain reversal D (TANS770106) 0.937 1.725 1.08 1.64 1.004 1.078 0.679 0.901 1.085 0.178 0.808 1.254 0.886 0.803 0.748 1.145 1.487 0.803 1.227 0.625 Normalized frequency of left-handed helix (TANS770107) 0.289 1.38 3.169 0.917 1.767 2.372 0.285 4.259 1.061 0.262 0 1.288 0 0.393 0 0.16 0.218 0 0.654 0.167 Normalized frequency of zeta R (TANS770108) 0.328 2.088 1.498 3.379 0 0 0 0.5 1.204 2.078 0.414 0.835 0.982 1.336 0.415 1.089 1.732 1.781 0 0.946 Normalized frequency of coil (TANS770109) 0.945 0.364 1.202 1.315 0.932 0.704 1.014 2.355 0.525 0.673 0.758 0.947 1.028 0.622 0.579 1.14 0.863 0.777 0.907 0.561 Normalized frequency of chain reversal (TANS770110) 0.842 0.936 1.352 1.366 1.032 0.998 0.758 1.349 1.079 0.459 0.665 1.045 0.668 0.881 1.385 1.257 1.055 0.881 1.101 0.643 Relative population of conformational state A (VASM830101) 0.135 0.296 0.196 0.289 0.159 0.236 0.184 0.051 0.223 0.173 0.215 0.17 0.239 0.087 0.151 0.01 0.1 0.166 0.066 0.285 Relative population of conformational state C (VASM830102) 0.507 0.459 0.287 0.223 0.592 0.383 0.445 0.39 0.31 0.111 0.619 0.559 0.431 0.077 0.739 0.689 0.785 0.16 0.06 0.356 Relative population of conformational state E (VASM830103) 0.159 0.194 0.385 0.283 0.187 0.236 0.206 0.049 0.233 0.581 0.083 0.159 0.198 0.682 0.366 0.15 0.074 0.463 0.737 0.301 Electron-ion interaction potential (VELV850101) 0.03731 0.09593 0.00359 0.1263 0.08292 0.07606 0.0058 0.00499 0.02415 0 0 0.0371 0.08226 0.0946 0.01979 0.08292 0.09408 0.05481 0.05159 0.00569 Bitterness (VENT840101) 0 0 0 0 0 0 0 0 0 1 1 0 0 1 0 0 0 1 1 1 Transfer free energy to lipophilic phase (VHEG790101) -12.04 39.23 4.25 23.22 3.95 2.16 16.81 -7.85 6.28 -18.32 -17.79 9.71 -8.86 -21.98 5.82 -1.54 -4.15 -16.19 -1.51 -16.22 Average interactions per side chain atom (WARP780101) 10.04 6.18 5.63 5.76 8.89 5.41 5.37 7.99 7.49 8.72 8.79 4.4 9.15 7.98 7.79 7.08 7 8.07 6.9 8.88 RF value in high salt chromatography (WEBA780101) 0.89 0.88 0.89 0.87 0.85 0.82 0.84 0.92 0.83 0.76 0.73 0.97 0.74 0.52 0.82 0.96 0.92 0.2 0.49 0.85 Propensity to be buried inside (WERD780101) 0.52 0.49 0.42 0.37 0.83 0.35 0.38 0.41 0.7 0.79 0.77 0.31 0.76 0.87 0.35 0.49 0.38 0.86 0.64 0.72 Free energy change of epsilon(i) to epsilon(ex) (WERD780102) 0.16 -0.2 1.03 -0.24 -0.12 -0.55 -0.45 -0.16 -0.18 -0.19 -0.44 -0.12 -0.79 -0.25 -0.59 -0.01 0.05 -0.33 -0.42 -0.46 Free energy change of alpha(Ri) to alpha(Rh) (WERD780103) 0.15 -0.37 0.69 -0.22 -0.19 -0.06 0.14 0.36 -0.25 0.02 0.06 -0.16 0.11 1.18 0.11 0.13 0.28 -0.12 0.19 -0.08 Free energy change of epsilon(i) to alpha(Rh) (WERD780104) -0.07 -0.4 -0.57 -0.8 0.17 -0.26 -0.63 0.27 -0.49 0.06 -0.17 -0.45 0.03 0.4 -0.47 -0.11 0.09 -0.61 -0.61 -0.11 Polar requirement (WOEC730101) 7 9.1 10 13 5.5 8.6 12.5 7.9 8.4 4.9 4.9 10.1 5.3 5 6.6 7.5 6.6 5.3 5.7 5.6 Hydration potential (WOLR810101) 1.94 -19.92 -9.68 -10.95 -1.24 -9.38 -10.2 2.39 -10.27 2.15 2.28 -9.52 -1.48 -0.76 -3.68 -5.06 -4.88 -5.88 -6.11 1.99 Principal property value z1 (WOLS870101) 0.07 2.88 3.22 3.64 0.71 2.18 3.08 2.23 2.41 -4.44 -4.19 2.84 -2.49 -4.92 -1.22 1.96 0.92 -4.75 -1.39 -2.69 Principal property value z2 (WOLS870102) -1.73 2.52 1.45 1.13 -0.97 0.53 0.39 -5.36 1.74 -1.68 -1.03 1.41 -0.27 1.3 0.88 -1.63 -2.09 3.65 2.32 -2.53 Principal property value z3 (WOLS870103) 0.09 -3.44 0.84 2.36 4.13 -1.14 -0.07 0.3 1.11 -1.03 -0.98 -3.14 -0.41 0.45 2.23 0.57 -1.4 0.85 0.01 -1.29 Unfolding Gibbs energy in water, pH7.0 (YUTK870101) 8.5 0 8.2 8.5 11 6.3 8.8 7.1 10.1 16.8 15 7.9 13.3 11.2 8.2 7.4 8.8 9.9 8.8 12 Unfolding Gibbs energy in water, pH9.0 (YUTK870102) 6.8 0 6.2 7 8.3 8.5 4.9 6.4 9.2 10 12.2 7.5 8.4 8.3 6.9 8 7 5.7 6.8 9.4 Activation Gibbs energy of unfolding, pH7.0 (YUTK870103) 18.08 0 17.47 17.36 18.17 17.93 18.16 18.24 18.49 18.62 18.6 17.96 18.11 17.3 18.16 17.57 17.54 17.19 17.99 18.3 Activation Gibbs energy of unfolding, pH9.0 (YUTK870104) 18.56 0 18.24 17.94 17.84 18.51 17.97 18.57 18.64 19.21 19.01 18.36 18.49 17.95 18.77 18.06 17.71 16.87 18.23 18.98 Dependence of partition coefficient on ionic strength (ZASB820101) -0.152 -0.089 -0.203 -0.355 0 -0.181 -0.411 -0.19 0 -0.086 -0.102 -0.062 -0.107 0.001 -0.181 -0.203 -0.17 0.275 0 -0.125 Hydrophobicity (ZIMJ680101) 0.83 0.83 0.09 0.64 1.48 0 0.65 0.1 1.1 3.07 2.52 1.6 1.4 2.75 2.7 0.14 0.54 0.31 2.97 1.79 Bulkiness (ZIMJ680102) 11.5 14.28 12.82 11.68 13.46 14.45 13.57 3.4 13.69 21.4 21.4 15.71 16.25 19.8 17.43 9.47 15.77 21.67 18.03 21.57 Polarity (ZIMJ680103) 0 52 3.38 49.7 1.48 3.53 49.9 0 51.6 0.13 0.13 49.5 1.43 0.35 1.58 1.67 1.66 2.1 1.61 0.13 Isoelectric point (ZIMJ680104) 6 10.76 5.41 2.77 5.05 5.65 3.22 5.97 7.59 6.02 5.98 9.74 5.74 5.48 6.3 5.68 5.66 5.89 5.66 5.96 RF rank (ZIMJ680105) 9.9 4.6 5.4 2.8 2.8 9 3.2 5.6 8.2 17.1 17.6 3.5 14.9 18.8 14.8 6.9 9.5 17.1 15 14.3 Normalized positional residue frequency at helix termini N4'(AURR980101) 0.94 1.15 0.79 1.19 0.6 0.94 1.41 1.18 1.15 1.07 0.95 1.03 0.88 1.06 1.18 0.69 0.87 0.91 1.04 0.9 Normalized positional residue frequency at helix termini N"' (AURR980102) 0.98 1.14 1.05 1.05 0.41 0.9 1.04 1.25 1.01 0.88 0.8 1.06 1.12 1.12 1.31 1.02 0.8 0.9 1.12 0.87 Normalized positional residue frequency at helix termini N" (AURR980103) 1.05 0.81 0.91 1.39 0.6 0.87 1.11 1.26 1.43 0.95 0.96 0.97 0.99 0.95 1.05 0.96 1.03 1.06 0.94 0.62 Normalized positional residue frequency at helix termini N'(AURR980104) 0.75 0.9 1.24 1.72 0.66 1.08 1.1 1.14 0.96 0.8 1.01 0.66 1.02 0.88 1.33 1.2 1.13 0.68 0.8 0.58 Normalized positional residue frequency at helix termini Nc (AURR980105) 0.67 0.76 1.28 1.58 0.37 1.05 0.94 0.98 0.83 0.78 0.79 0.84 0.98 0.96 1.12 1.25 1.41 0.94 0.82 0.67 Normalized positional residue frequency at helix termini N1 (AURR980106) 1.1 1.05 0.72 1.14 0.26 1.31 2.3 0.55 0.83 1.06 0.84 1.08 0.9 0.9 1.67 0.81 0.77 1.26 0.99 0.76 Normalized positional residue frequency at helix termini N2 (AURR980107) 1.39 0.95 0.67 1.64 0.52 1.6 2.07 0.65 1.36 0.64 0.91 0.8 1.1 1 0.94 0.69 0.92 1.1 0.73 0.7 Normalized positional residue frequency at helix termini N3 (AURR980108) 1.43 1.33 0.55 0.9 0.52 1.43 1.7 0.56 0.66 1.18 1.52 0.82 1.68 1.1 0.15 0.61 0.75 1.68 0.65 1.14 Normalized positional residue frequency at helix termini N4 (AURR980109) 1.55 1.39 0.6 0.61 0.59 1.43 1.34 0.37 0.89 1.47 1.36 1.27 2.13 1.39 0.03 0.44 0.65 1.1 0.93 1.18 Normalized positional residue frequency at helix termini N5 (AURR980110) 1.8 1.73 0.73 0.9 0.55 0.97 1.73 0.32 0.46 1.09 1.47 1.24 1.64 0.96 0.15 0.67 0.7 0.68 0.91 0.81 Normalized positional residue frequency at helix termini C5 (AURR980111) 1.52 1.49 0.58 1.04 0.26 1.41 1.76 0.3 0.83 1.25 1.26 1.1 1.14 1.14 0.44 0.66 0.73 0.68 1.04 1.03 Normalized positional residue frequency at helix termini C4 (AURR980112) 1.49 1.41 0.67 0.94 0.37 1.52 1.55 0.29 0.96 1.04 1.4 1.17 1.84 0.86 0.2 0.68 0.79 1.52 1.06 0.94 Normalized positional residue frequency at helix termini C3 (AURR980113) 1.73 1.24 0.7 0.68 0.63 0.88 1.16 0.32 0.76 1.15 1.8 1.22 2.21 1.35 0.07 0.65 0.46 1.57 1.1 0.94 Normalized positional residue frequency at helix termini C2 (AURR980114) 1.33 1.39 0.64 0.6 0.44 1.37 1.43 0.2 1.02 1.58 1.63 1.71 1.76 1.22 0.07 0.42 0.57 1 1.02 1.08 Normalized positional residue frequency at helix termini C1 (AURR980115) 1.87 1.66 0.7 0.91 0.33 1.24 1.88 0.33 0.89 0.9 1.65 1.63 1.35 0.67 0.03 0.71 0.5 1 0.73 0.51 Normalized positional residue frequency at helix termini Cc (AURR980116) 1.19 1.45 1.33 0.72 0.44 1.43 1.27 0.74 1.55 0.61 1.36 1.45 1.35 1.2 0.1 1.02 0.82 0.58 1.06 0.46 Normalized positional residue frequency at helix termini C' (AURR980117) 0.77 1.11 1.39 0.79 0.44 0.95 0.92 2.74 1.65 0.64 0.66 1.19 0.74 1.04 0.66 0.64 0.82 0.58 0.93 0.53 Normalized positional residue frequency at helix termini C" (AURR980118) 0.93 0.96 0.82 1.15 0.67 1.02 1.07 1.08 1.4 1.14 1.16 1.27 1.11 1.05 1.01 0.71 0.84 1.06 1.15 0.74 Normalized positional residue frequency at helix termini C"' (AURR980119) 1.09 1.29 1.03 1.17 0.26 1.08 1.31 0.97 0.88 0.97 0.87 1.13 0.96 0.84 2.01 0.76 0.79 0.91 0.64 0.77 Normalized positional residue frequency at helix termini C4' (AURR980120) 0.71 1.09 0.95 1.43 0.65 0.87 1.19 1.07 1.13 1.05 0.84 1.1 0.8 0.95 1.7 0.65 0.086 1.25 0.85 1.12 Delta G values for the peptides extrapolated to 0 M urea (ONEK900101) 13.4 13.3 12 11.7 11.6 12.8 12.2 11.3 11.6 12 13 13 12.8 12.1 6.5 12.2 11.7 12.4 12.1 11.9 Helix formation parameters (delta delta G) (ONEK900102) -0.77 -0.68 -0.07 -0.15 -0.23 -0.33 -0.27 0 -0.06 -0.23 -0.62 -0.65 -0.5 -0.41 3 -0.35 -0.11 -0.45 -0.17 -0.14 Normalized flexibility parameters (B-values), average (VINM940101) 0.984 1.008 1.048 1.068 0.906 1.037 1.094 1.031 0.95 0.927 0.935 1.102 0.952 0.915 1.049 1.046 0.997 0.904 0.929 0.931 Normalized flexibility parameters (B-values) for each residue surrounded by none rigid neighbours (VINM940102) 1.315 1.31 1.38 1.372 1.196 1.342 1.376 1.382 1.279 1.241 1.234 1.367 1.269 1.247 1.342 1.381 1.324 1.186 1.199 1.235 Normalized flexibility parameters (B-values) for each residue surrounded by one rigid neighbours (VINM940103) 0.994 1.026 1.022 1.022 0.939 1.041 1.052 1.018 0.967 0.977 0.982 1.029 0.963 0.934 1.05 1.025 0.998 0.938 0.981 0.968 Normalized flexibility parameters (B-values) for each residue surrounded by two rigid neighbours (VINM940104) 0.783 0.807 0.799 0.822 0.785 0.817 0.826 0.784 0.777 0.776 0.783 0.834 0.806 0.774 0.809 0.811 0.795 0.796 0.788 0.781 Free energy in alpha-helical conformation (MUNV940101) 0.423 0.503 0.906 0.87 0.877 0.594 0.167 1.162 0.802 0.566 0.494 0.615 0.444 0.706 1.945 0.928 0.884 0.69 0.778 0.706 Free energy in alpha-helical region (MUNV940102) 0.619 0.753 1.089 0.932 1.107 0.77 0.675 1.361 1.034 0.876 0.74 0.784 0.736 0.968 1.78 0.969 1.053 0.91 1.009 0.939 Free energy in beta-strand conformation (MUNV940103) 1.08 0.976 1.197 1.266 0.733 1.05 1.085 1.104 0.906 0.583 0.789 1.026 0.812 0.685 1.412 0.987 0.784 0.755 0.665 0.546 Free energy in beta-strand region (MUNV940104) 0.978 0.784 0.915 1.038 0.573 0.863 0.962 1.405 0.724 0.502 0.766 0.841 0.729 0.585 2.613 0.784 0.569 0.671 0.56 0.444 Free energy in beta-strand region (MUNV940105) 1.4 1.23 1.61 1.89 1.14 1.33 1.42 2.06 1.25 1.02 1.33 1.34 1.12 1.07 3.9 1.2 0.99 1.1 0.98 0.87 Free energies of transfer of AcWl-X-LL peptides from bilayer interface to water (WIMW960101) 4.08 3.91 3.83 3.02 4.49 3.67 2.23 4.24 4.08 4.52 4.81 3.77 4.48 5.38 3.8 4.12 4.11 6.1 5.19 4.18 Thermodynamic beta sheet propensity (KIMC930101) -0.35 -0.44 -0.38 -0.41 -0.47 -0.4 -0.41 0 -0.46 -0.56 -0.48 -0.41 -0.46 -0.55 -0.23 -0.39 -0.48 -0.48 -0.5 -0.53 Turn propensity scale for transmembrane helices (MONM990101) 0.5 1.7 1.7 1.6 0.6 1.6 1.6 1.3 1.6 0.6 0.4 1.6 0.5 0.4 1.7 0.7 0.4 0.7 0.6 0.5 Alpha helix propensity of position 44 in T4 lysozyme (BLAM930101) 0.96 0.77 0.39 0.42 0.42 0.8 0.53 0 0.57 0.84 0.92 0.73 0.86 0.59 -2.5 0.53 0.54 0.58 0.72 0.63 p-Values of mesophilic proteins based on the distributions of B values (PARS000101) 0.343 0.353 0.409 0.429 0.319 0.395 0.405 0.389 0.307 0.296 0.287 0.429 0.293 0.292 0.432 0.416 0.362 0.268 0.22 0.307 p-Values of thermophilic proteins based on the distributions of B values (PARS000102) 0.32 0.327 0.384 0.424 0.198 0.436 0.514 0.374 0.299 0.306 0.34 0.446 0.313 0.314 0.354 0.376 0.339 0.291 0.287 0.294 Distribution of amino acid residues in the 18 non-redundant families of thermophilic proteins (KUMS000101) 8.9 4.6 4.4 6.3 0.6 2.8 6.9 9.4 2.2 7 7.4 6.1 2.3 3.3 4.2 4 5.7 1.3 4.5 8.2 Distribution of amino acid residues in the 18 non-redundant families of mesophilic proteins (KUMS000102) 9.2 3.6 5.1 6 1 2.9 6 9.4 2.1 6 7.7 6.5 2.4 3.4 4.2 5.5 5.7 1.2 3.7 8.2 Distribution of amino acid residues in the alpha-helices in thermophilic proteins (KUMS000103) 14.1 5.5 3.2 5.7 0.1 3.7 8.8 4.1 2 7.1 9.1 7.7 3.3 5 0.7 3.9 4.4 1.2 4.5 5.9 Distribution of amino acid residues in the alpha-helices in mesophilic proteins (KUMS000104) 13.4 3.9 3.7 4.6 0.8 4.8 7.8 4.6 3.3 6.5 10.6 7.5 3 4.5 1.3 3.8 4.6 1 3.3 7.1 Side-chain contribution to protein stability (kJ/mol) (TAKK010101) 9.8 7.3 3.6 4.9 3 2.4 4.4 0 11.9 17.2 17 10.5 11.9 23 15 2.6 6.9 24.2 17.2 15.3 Propensity of amino acids within pi-helices (FODM020101) 0.7 0.95 1.47 0.87 1.17 0.73 0.96 0.64 1.39 1.29 1.44 0.91 0.91 1.34 0.12 0.84 0.74 1.8 1.68 1.2 Hydropathy scale based on self-information values in the two-state model (5% accessibility) (NADH010101) 58 -184 -93 -97 116 -139 -131 -11 -73 107 95 -24 78 92 -79 -34 -7 59 -11 100 Hydropathy scale based on self-information values in the two-state model (9% accessibility) (NADH010102) 51 -144 -84 -78 137 -128 -115 -13 -55 106 103 -205 73 108 -79 -26 -3 69 11 108 Hydropathy scale based on self-information values in the two-state model (16% accessibility) (NADH010103) 41 -109 -74 -47 169 -104 -90 -18 -35 104 103 -148 77 128 -81 -31 10 102 36 116 Hydropathy scale based on self-information values in the two-state model (20% accessibility) (NADH010104) 32 -95 -73 -29 182 -95 -74 -22 -25 106 104 -124 82 132 -82 -34 20 118 44 113 Hydropathy scale based on self-information values in the two-state model (25% accessibility) (NADH010105) 24 -79 -76 0 194 -87 -57 -28 -31 102 103 -9 90 131 -85 -36 34 116 43 111 Hydropathy scale based on self-information values in the two-state model (36% accessibility) (NADH010106) 5 -57 -77 45 224 -67 -8 -47 -50 83 82 -38 83 117 -103 -41 79 130 27 117 Hydropathy scale based on self-information values in the two-state model (50% accessibility) (NADH010107) -2 -41 -97 248 329 -37 117 -66 -70 28 36 115 62 120 -132 -52 174 179 -7 114 Averaged turn propensities in a transmembrane helix (MONM990201) 0.4 1.5 1.6 15 0.7 1.4 1.3 1.1 1.4 0.5 0.3 1.4 0.5 0.3 1.6 0.9 0.7 0.9 0.9 0.4 Alpha-helix propensity derived from designed sequences (KOEP990101) -0.04 -0.3 0.25 0.27 0.57 -0.02 -0.33 1.24 -0.11 -0.26 -0.38 -0.18 -0.09 -0.01 0 0.15 0.39 0.21 0.05 -0.06 Beta-sheet propensity derived from designed sequences (KOEP990102) -0.12 0.34 1.05 1.12 -0.63 1.67 0.91 0.76 1.34 -0.77 0.15 0.29 -0.71 -0.67 0 1.45 -0.7 -0.14 -0.49 -0.7 Composition of amino acids in extracellular proteins (percent) (CEDJ970101) 8.6 4.2 4.6 4.9 2.9 4 5.1 7.8 2.1 4.6 8.8 6.3 2.5 3.7 4.9 7.3 6 1.4 3.6 6.7 Composition of amino acids in anchored proteins (percent) (CEDJ970102) 7.6 5 4.4 5.2 2.2 4.1 6.2 6.9 2.1 5.1 9.4 5.8 2.1 4 5.4 7.2 6.1 1.4 3.2 6.7 Composition of amino acids in membrane proteins (percent) (CEDJ970103) 8.1 4.6 3.7 3.8 2 3.1 4.6 7 2 6.7 11 4.4 2.8 5.6 4.7 7.3 5.6 1.8 3.3 7.7 Composition of amino acids in intracellular proteins (percent) (CEDJ970104) 7.9 4.9 4 5.5 1.9 4.4 7.1 7.1 2.1 5.2 8.6 6.7 2.4 3.9 5.3 6.6 5.3 1.2 3.1 6.8 Composition of amino acids in nuclear proteins (percent) (CEDJ970105) 8.3 8.7 3.7 4.7 1.6 4.7 6.5 6.3 2.1 3.7 7.4 7.9 2.3 2.7 6.9 8.8 5.1 0.7 2.4 5.3 Surface composition of amino acids in intracellular proteins of thermophiles (percent) (FUKS010101) 4.47 8.48 3.89 7.05 0.29 2.87 16.56 8.29 1.74 3.3 5.06 12.98 1.71 2.32 5.41 4.27 3.83 0.67 2.75 4.05 Surface composition of amino acids in intracellular proteins of mesophiles (percent) (FUKS010102) 6.77 6.87 5.5 8.57 0.31 5.24 12.93 7.95 2.8 2.72 4.43 10.2 1.87 1.92 4.79 5.41 5.36 0.54 2.26 3.57 Surface composition of amino acids in extracellular proteins of mesophiles (percent) (FUKS010103) 7.43 4.51 9.12 8.71 0.42 5.42 5.86 9.4 1.49 1.76 2.74 9.67 0.6 1.18 5.6 9.6 8.95 1.18 3.26 3.1 Surface composition of amino acids in nuclear proteins (percent) (FUKS010104) 5.22 7.3 6.06 7.91 1.01 6 10.66 5.81 2.27 2.36 4.52 12.68 1.85 1.68 5.7 6.99 5.16 0.56 2.16 4.1 Interior composition of amino acids in intracellular proteins of thermophiles (percent) (FUKS010105) 9.88 3.71 2.35 3.5 1.12 1.66 4.02 6.88 1.88 10.08 13.21 3.39 2.44 5.27 3.8 4.1 4.98 1.11 4.07 12.53 Interior composition of amino acids in intracellular proteins of mesophiles (percent) (FUKS010106) 10.98 3.26 2.85 3.37 1.47 2.3 3.51 7.48 2.2 9.74 12.79 2.54 3.1 4.97 3.42 4.93 5.55 1.28 3.55 10.69 Interior composition of amino acids in extracellular proteins of mesophiles (percent) (FUKS010107) 9.95 3.05 4.84 4.46 1.3 2.64 2.58 8.87 1.99 7.73 9.66 2 2.45 5.41 3.2 6.03 5.62 2.6 6.15 9.46 Interior composition of amino acids in nuclear proteins (percent) (FUKS010108) 8.26 2.8 2.54 2.8 2.67 2.86 2.67 5.62 1.98 8.95 16.46 1.89 2.67 7.32 3.3 6 5 2.01 3.96 10.24 Entire chain composition of amino acids in intracellular proteins of thermophiles (percent) (FUKS010109) 7.39 5.91 3.06 5.14 0.74 2.22 9.8 7.53 1.82 6.96 9.45 7.81 2.1 3.91 4.54 4.18 4.45 0.9 3.46 8.62 Entire chain composition of amino acids in intracellular proteins of mesophiles (percent) (FUKS010110) 9.07 4.9 4.05 5.73 0.95 3.63 7.77 7.69 2.47 6.56 9 6.01 2.54 3.59 4.04 5.15 5.46 0.95 2.96 7.47 Entire chain composition of amino acids in extracellular proteins of mesophiles (percent) (FUKS010111) 8.82 3.71 6.77 6.38 0.9 3.89 4.05 9.11 1.77 5.05 6.54 5.45 1.62 3.51 4.28 7.64 7.12 1.96 4.85 6.6 Entire chain compositino of amino acids in nuclear proteins (percent) (FUKS010112) 6.65 5.17 4.4 5.5 1.79 4.52 6.89 5.72 2.13 5.47 10.15 7.59 2.24 4.34 4.56 6.52 5.08 1.24 3.01 7 Amphiphilicity index (MITS020101) 0 2.45 0 0 0 1.25 1.27 0 1.45 0 0 3.67 0 0 0 0 0 6.93 5.06 0 Volumes including the crystallographic waters using the ProtOr (TSAJ990101) 89.3 190.3 122.4 114.4 102.5 146.9 138.8 63.8 157.5 163 163.1 165.1 165.8 190.8 121.6 94.2 119.6 226.4 194.6 138.2 Volumes not including the crystallographic waters using the ProtOr (TSAJ990102) 90 194 124.7 117.3 103.3 149.4 142.2 64.9 160 163.9 164 167.3 167 191.9 122.9 95.4 121.5 228.2 197 139 Electron-ion interaction potential values (COSI940101) 0.0373 0.0959 0.0036 0.1263 0.0829 0.0761 0.0058 0.005 0.0242 0 0 0.0371 0.0823 0.0946 0.0198 0.0829 0.0941 0.0548 0.0516 0.0057 Hydrophobicity scales (PONP930101) 0.85 0.2 -0.48 -1.1 2.1 -0.42 -0.79 0 0.22 3.14 1.99 -1.19 1.42 1.69 -1.14 -0.52 -0.08 1.76 1.37 2.53 Hydrophobicity coefficient in RP-HPLC, C18 with 0.1%TFA/MeCN/H2O (WILM950101) 0.06 -0.85 0.25 -0.2 0.49 0.31 -0.1 0.21 -2.24 3.48 3.5 -1.62 0.21 4.8 0.71 -0.62 0.65 2.29 1.89 1.59 Hydrophobicity coefficient in RP-HPLC, C8 with 0.1%TFA/MeCN/H2O (WILM950102) 2.62 1.26 -1.27 -2.84 0.73 -1.69 -0.45 -1.15 -0.74 4.38 6.57 -2.78 -3.12 9.14 -0.12 -1.39 1.81 5.91 1.39 2.3 Hydrophobicity coefficient in RP-HPLC, C4 with 0.1%TFA/MeCN/H2O (WILM950103) -1.64 -3.28 0.83 0.7 9.3 -0.04 1.18 -1.85 7.17 3.02 0.83 -2.36 4.26 -1.36 3.12 1.59 2.31 2.61 2.37 0.52 Hydrophobicity coefficient in RP-HPLC, C18 with 0.1%TFA/2-PrOH/MeCN/H2O (WILM950104) -2.34 1.6 2.81 -0.48 5.03 0.16 1.3 -1.06 -3 7.26 1.09 1.56 0.62 2.57 -0.15 1.93 0.19 3.59 -2.58 2.06 Hydrophilicity scale (KUHL950101) 0.78 1.58 1.2 1.35 0.55 1.19 1.45 0.68 0.99 0.47 0.56 1.1 0.66 0.47 0.69 1 1.05 0.7 1 0.51 Retention coefficient at pH 2 (GUOD860101) 25 -7 -7 2 32 0 14 -2 -26 91 100 -26 68 100 25 -2 7 109 56 62 Modified Kyte-Doolittle hydrophobicity scale (JURD980101) 1.1 -5.1 -3.5 -3.6 2.5 -3.68 -3.2 -0.64 -3.2 4.5 3.8 -4.11 1.9 2.8 -1.9 -0.5 -0.7 -0.46 -1.3 4.2 Interactivity scale obtained from the contact matrix (BASU050101) 0.1366 0.0363 -0.0345 -0.1233 0.2745 0.0325 -0.0484 -0.0464 0.0549 0.4172 0.4251 -0.0101 0.1747 0.4076 0.0019 -0.0433 0.0589 0.2362 0.3167 0.4084 Interactivity scale obtained by maximizing the mean of correlation coefficient over single-domain globular proteins (BASU050102) 0.0728 0.0394 -0.039 -0.0552 0.3557 0.0126 -0.0295 -0.0589 0.0874 0.3805 0.3819 -0.0053 0.1613 0.4201 -0.0492 -0.0282 0.0239 0.4114 0.3113 0.2947 Interactivity scale obtained by maximizing the mean of correlation coefficient over pairs of sequences sharing the TIM barrel fold (BASU050103) 0.151 -0.0103 0.0381 0.0047 0.3222 0.0246 -0.0639 0.0248 0.1335 0.4238 0.3926 -0.0158 0.216 0.3455 0.0844 0.004 0.1462 0.2657 0.2998 0.3997 Linker propensity index (SUYM030101) -0.058 0 0.027 0.016 0.447 -0.073 -0.128 0.331 0.195 0.06 0.138 -0.112 0.275 0.24 -0.478 -0.177 -0.163 0.564 0.322 -0.052 Knowledge-based membrane-propensity scale from 1D_Helix in MPtopo databases (PUNT030101) -0.17 0.37 0.18 0.37 -0.06 0.26 0.15 0.01 -0.02 -0.28 -0.28 0.32 -0.26 -0.41 0.13 0.05 0.02 -0.15 -0.09 -0.17 Knowledge-based membrane-propensity scale from 3D_Helix in MPtopo databases (PUNT030102) -0.15 0.32 0.22 0.41 -0.15 0.03 0.3 0.08 0.06 -0.29 -0.36 0.24 -0.19 -0.22 0.15 0.16 -0.08 -0.28 -0.03 -0.24 Linker propensity from all dataset (GEOR030101) 0.964 1.143 0.944 0.916 0.778 1.047 1.051 0.835 1.014 0.922 1.085 0.944 1.032 1.119 1.299 0.947 1.017 0.895 1 0.955 Linker propensity from 1-linker dataset (GEOR030102) 0.974 1.129 0.988 0.892 0.972 1.092 1.054 0.845 0.949 0.928 1.11 0.946 0.923 1.122 1.362 0.932 1.023 0.879 0.902 0.923 Linker propensity from 2-linker dataset (GEOR030103) 0.938 1.137 0.902 0.857 0.6856 0.916 1.139 0.892 1.109 0.986 1 0.952 1.077 1.11 1.266 0.956 1.018 0.971 1.157 0.959 Linker propensity from 3-linker dataset (GEOR030104) 1.042 1.069 0.828 0.97 0.5 1.111 0.992 0.743 1.034 0.852 1.193 0.979 0.998 0.981 1.332 0.984 0.992 0.96 1.12 1.001 Linker propensity from small dataset (linker length is less than six residues) (GEOR030105) 1.065 1.131 0.762 0.836 1.015 0.861 0.736 1.022 0.973 1.189 1.192 0.478 1.369 1.368 1.241 1.097 0.822 1.017 0.836 1.14 Linker propensity from medium dataset (linker length is between six and 14 residues) (GEOR030106) 0.99 1.132 0.873 0.915 0.644 0.999 1.053 0.785 1.054 0.95 1.106 1.003 1.093 1.121 1.314 0.911 0.988 0.939 1.09 0.957 Linker propensity from long dataset (linker length is greater than 14 residues) (GEOR030107) 0.892 1.154 1.144 0.925 1.035 1.2 1.115 0.917 0.992 0.817 0.994 0.944 0.782 1.058 1.309 0.986 1.11 0.841 0.866 0.9 Linker propensity from helical (annotated by DSSP) dataset (GEOR030108) 1.092 1.239 0.927 0.919 0.662 1.124 1.199 0.698 1.012 0.912 1.276 1.008 1.171 1.09 0.8 0.886 0.832 0.981 1.075 0.908 Linker propensity from non-helical (annotated by DSSP) dataset (GEOR030109) 0.843 1.038 0.956 0.906 0.896 0.968 0.9 0.978 1.05 0.946 0.885 0.893 0.878 1.151 1.816 1.003 1.189 0.852 0.945 0.999 The stability scale from the knowledge-based atom-atom potential (ZHOH040101) 2.18 2.71 1.85 1.75 3.89 2.16 1.89 1.17 2.51 4.5 4.71 2.12 3.63 5.88 2.09 1.66 2.18 6.46 5.01 3.77 The relative stability scale extracted from mutation experiments (ZHOH040102) 1.79 3.2 2.83 2.33 2.22 2.37 2.52 0.7 3.06 4.59 4.72 2.5 3.91 4.84 2.45 1.82 2.45 5.64 4.46 3.67 Buriability (ZHOH040103) 13.4 8.5 7.6 8.2 22.6 8.5 7.3 7 11.3 20.3 20.8 6.1 15.7 23.9 9.9 8.2 10.3 24.5 19.5 19.5 Linker index (BAEK050101) 0.0166 -0.0762 -0.0786 -0.1278 0.5724 -0.1051 -0.1794 -0.0442 0.1643 0.2758 0.2523 -0.2134 0.0197 0.3561 -0.4188 -0.1629 -0.0701 0.3836 0.25 0.1782 Mean volumes of residues buried in protein interiors (HARY940101) 90.1 192.8 127.5 117.1 113.2 149.4 140.8 63.8 159.3 164.9 164.6 170 167.7 193.5 123.1 94.2 120 197.1 231.7 139.1 Average volumes of residues (PONJ960101) 91.5 196.1 138.3 135.2 114.4 156.4 154.6 67.5 163.2 162.6 163.4 162.5 165.9 198.8 123.4 102 126 209.8 237.2 138.4 Hydrostatic pressure asymmetry index, PAI (DIGM050101) 1.076 1.361 1.056 1.29 0.753 0.729 1.118 1.346 0.985 0.926 1.054 1.105 0.974 0.869 0.82 1.342 0.871 0.666 0.531 1.131 Hydrophobicity index (WOLR790101) 1.12 -2.55 -0.83 -0.83 0.59 -0.78 -0.92 1.2 -0.93 1.16 1.18 -0.8 0.55 0.67 0.54 -0.05 -0.02 -0.19 -0.23 1.13 Average internal preferences (OLSK800101) 1.38 0 0.37 0.52 1.43 0.22 0.71 1.34 0.66 2.32 1.47 0.15 1.78 1.72 0.85 0.86 0.89 0.82 0.47 1.99 Hydrophobicity-related index (KIDA850101) -0.27 1.87 0.81 0.81 -1.05 1.1 1.17 -0.16 0.28 -0.77 -1.1 1.7 -0.73 -1.43 -0.75 0.42 0.63 -1.57 -0.56 -0.4 Apparent partition energies calculated from Wertz-Scheraga index (GUYH850102) 0.05 0.12 0.29 0.41 -0.84 0.46 0.38 0.31 -0.41 -0.69 -0.62 0.57 -0.38 -0.45 0.46 0.12 0.38 -0.98 -0.25 -0.46 Apparent partition energies calculated from Janin index (GUYH850104) -0.31 1.3 0.49 0.58 -0.87 0.7 0.68 -0.33 0.13 -0.66 -0.53 1.79 -0.38 -0.45 0.34 0.1 0.21 -0.27 0.4 -0.62 Apparent partition energies calculated from Chothia index (GUYH850105) -0.27 2 0.61 0.5 -0.23 1 0.33 -0.22 0.37 -0.8 -0.44 1.17 -0.31 -0.55 0.36 0.17 0.18 0.05 0.48 -0.65 Weights from the IFH scale (JACR890101) 0.18 -5.4 -1.3 -2.36 0.27 -1.22 -2.1 0.09 -1.48 0.37 0.41 -2.53 0.44 0.5 -0.2 -0.4 -0.34 -0.01 -0.08 0.32 Hydrophobicity index, 3.0 pH (COWR900101) 0.42 -1.56 -1.03 -0.51 0.84 -0.96 -0.37 0 -2.28 1.81 1.8 -2.03 1.18 1.74 0.86 -0.64 -0.26 1.46 0.51 1.34 Scaled side chain hydrophobicity values (BLAS910101) 0.616 0 0.236 0.028 0.68 0.251 0.043 0.501 0.165 0.943 0.943 0.283 0.738 1 0.711 0.359 0.45 0.878 0.88 0.825 Hydrophobicity scale from native protein structures (CASG920101) 0.2 -0.7 -0.5 -1.4 1.9 -1.1 -1.3 -0.1 0.4 1.4 0.5 -1.6 0.5 1 -1 -0.7 -0.4 1.6 0.5 0.7 NNEIG index (CORJ870101) 50.76 48.66 45.8 43.17 58.74 46.09 43.48 50.27 49.33 57.3 53.89 42.92 52.75 53.45 45.39 47.24 49.26 53.59 51.79 56.12 SWEIG index (CORJ870102) -0.414 -0.584 -0.916 -1.31 0.162 -0.905 -1.218 -0.684 -0.63 1.237 1.215 -0.67 1.02 1.938 -0.503 -0.563 -0.289 0.514 1.699 0.899 PRIFT index (CORJ870103) -0.96 0.75 -1.94 -5.68 4.54 -5.3 -3.86 -1.28 -0.62 5.54 6.81 -5.62 4.76 5.06 -4.47 -1.92 -3.99 0.21 3.34 5.39 PRILS index (CORJ870104) -0.26 0.08 -0.46 -1.3 0.83 -0.83 -0.73 -0.4 -0.18 1.1 1.52 -1.01 1.09 1.09 -0.62 -0.55 -0.71 -0.13 0.69 1.15 ALTFT index (CORJ870105) -0.73 -1.03 -5.29 -6.13 0.64 -0.96 -2.9 -2.67 3.03 5.04 4.91 -5.99 3.34 5.2 -4.32 -3 -1.91 0.51 2.87 3.98 ALTLS index (CORJ870106) -1.35 -3.89 -10.96 -11.88 4.37 -1.34 -4.56 -5.82 6.54 10.93 9.88 -11.92 7.47 11.35 -10.86 -6.21 -4.83 1.8 7.61 8.2 TOTFT index (CORJ870107) -0.56 -0.26 -2.87 -4.31 1.78 -2.31 -2.35 -1.35 0.81 3.83 4.09 -4.08 3.11 3.67 -3.22 -1.85 -1.97 -0.11 2.17 3.31 TOTLS index (CORJ870108) 1.37 1.33 6.29 8.93 -4.47 3.88 4.04 3.39 -1.65 -7.92 -8.68 7.7 -7.13 -7.96 6.25 4.08 4.02 0.79 -4.73 -6.94 Relative partition energies derived by the Bethe approximation (MIYS990101) -0.02 0.44 0.63 0.72 -0.96 0.56 0.74 0.38 0 -1.89 -2.29 1.01 -1.36 -2.22 0.47 0.55 0.25 -1.28 -0.88 -1.34 Optimized relative partition energies - method A (MIYS990102) 0 0.07 0.1 0.12 -0.16 0.09 0.12 0.06 0 -0.31 -0.37 0.17 -0.22 -0.36 0.08 0.09 0.04 -0.21 -0.14 -0.22 Optimized relative partition energies - method B (MIYS990103) -0.03 0.09 0.13 0.17 -0.36 0.13 0.23 0.09 -0.04 -0.33 -0.38 0.32 -0.3 -0.34 0.2 0.1 0.01 -0.24 -0.23 -0.29 Optimized relative partition energies - method C (MIYS990104) -0.04 0.07 0.13 0.19 -0.38 0.14 0.23 0.09 -0.04 -0.34 -0.37 0.33 -0.3 -0.38 0.19 0.12 0.03 -0.33 -0.29 -0.29 Optimized relative partition energies - method D (MIYS990105) -0.02 0.08 0.1 0.19 -0.32 0.15 0.21 -0.02 -0.02 -0.28 -0.32 0.3 -0.25 -0.33 0.11 0.11 0.05 -0.27 -0.23 -0.23 Hydrophobicity index (ENGD860101) -1.6 12.3 4.8 9.2 -2 4.1 8.2 -1 3 -3.1 -2.8 8.8 -3.4 -3.7 0.2 -0.6 -1.2 -1.9 0.7 -2.6 Hydrophobicity index (FASG890101) -0.21 2.11 0.96 1.36 -6.04 1.52 2.3 0 -1.23 -4.81 -4.68 3.88 -3.66 -4.65 0.75 1.74 0.78 -3.32 -1.01 -3.5 Buriedness (UNKNOWNREF) 0.38 0.14 0.57 0.09 0.51 0.38 0.31 0.56 0.04 0.5 0.42 0.15 0.18 0.11 0.07 0.23 0.23 0.48 0.4 0.26 Compressibility (UNKNOWNREF) -25.5 -26.62 -30.9 -33.12 -32.82 -32.6 -36.17 -27 -31.84 -31.78 -31.78 -32.4 -31.18 -34.54 -23.25 -29.88 -31.23 -30.24 -35.01 -30.62 Helical contact area (UNKNOWNREF) 20 55 28 26 25 36 33 13 37 39 35 46 43 46 22 20 28 61 46 33 Mean r.m.s. fluctuation displacement (UNKNOWNREF) 0.96 1.05 1.04 1.14 0.87 1.07 1.07 1.16 0.8 0.76 0.79 1.14 0.78 0.69 1.16 1.13 0.96 0.77 1.01 0.79 Normalized consensus hydrophobicity (UNKNOWNREF) 0.62 -2.53 -0.78 0.9 0.29 -0.85 -0.74 0.48 -0.4 1.38 1.06 -1.5 0.64 1.19 0.12 -0.18 -0.05 0.81 0.26 1.08 Partial specific volume (IQBAL880101) 60.46 127.34 78.01 73.83 67.70 93.90 85.88 43.25 98.79 107.72 107.75 108.50 105.35 121.48 82.83 60.62 76.83 143.91 123.60 90.78 Power to be at the C-terminal (UNKNOWNREF) 1.44 0.39 0.93 2.13 0.76 1.2 2.01 0.62 0.56 0.68 0.58 0.59 0.73 1.01 2.19 0.81 1.25 1.4 0.72 0.63 Power to be at the middle of alpha-helix (UNKNOWNREF) 1.22 1.59 0.93 0.56 1.53 1.63 1.28 0.4 2.23 0.77 1.05 1.65 1.47 1.13 0 0.87 0.46 0.46 0.52 1.2 Power to be at the N-terminal (UNKNOWNREF) 1.59 0.67 0.53 0.53 0.33 0.98 1.45 0.53 0.89 1.22 1.91 1.13 1.25 1.14 0 0.7 0.75 1.33 0.58 1.42 Surrounding hydrophobicity (UNKNOWNREF) 13.05 12.4 11.72 11.1 14.3 11.78 11.41 12.2 12.42 15.34 14.19 11.01 13.62 13.89 11.06 11.68 12.12 13.96 13.57 14.73