# Charges were calculated using Hueckel-DelRe method with parametrization # for Peptides and Proteins # # 1) Residues (X) at neutral N/C-termini for (NH2)-X-Ala-Ala-Ala-X-(COOH) # --------------------------------------------------------------------- # On average, a transfer of charge -.0102e occured TOWARDS N-terminus. # Small deviations from this value were corrected for individual # residues proportional to absolute value of the point charge at each # atom. Thus, the sum of charges for a residue at (NH2)-terminus is: # -.0102 + net charge of residue (0,+1,-1) # and for a residue at the (COOH)-terminus is: # +.0102 + net charge of residue (0,+1,-1) # # 2) Residues (X) at charged N/C-termini for (NH3+)-X-Ala-Ala-Ala-X-(COO-) # --------------------------------------------------------------------- # On average a tranfer of charge -.01e occured TOWARDS N-terminus, # so that the sum of charges for neutral residues at (NH3+)-end was # +.99e and at (COO-)-terminus -.99e . The sum of charges for residues # with charged side groups can be obtained analogically to above formulae. # # ! no charges are available for single residues with BOTH ends modified # #nala 11 n h1 h2 ca ha cb hb1 hb2 hb3 c o -.6655, .2888, .2888,-.0323, .0800,-.2166, .0750, .0750, .0750, .5776, -.5560, #cala 12 n h ca ha cb hb1 hb2 hb3 c o oxt hxt -.2147, .2026,-.0545, .0723,-.2238, .0738, .0738, .0738, .6395,-.4860, -.5030, .3564, #+ala 12 n h1 h2 h3 ca ha cb hb1 hb2 hb3 c o -.9331, .4803, .4803, .4803, .3041, .0978,-.1998, .0779, .0779, .0779, .5968,-.5504, #-ala 11 n h ca ha cb hb1 hb2 hb3 c o oxt -.2142, .2029,-.0198, .0735,-.2228, .0740, .0740, .0740, .6352,-.8334, -.8334, #narg 24 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh1 nh2 hh21 hh22 c o -.6659, .2888, .2888,-.0349, .0797,-.1343, .0726, .0726,-.1384, .0720, .0720,-.1324, .0749, .0749,-.1629, .2076, .4190,-.8787, .2846,-.4677, .2883, .2883, .5772,-.5563, #carg 25 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh1 nh2 hh21 hh22 c o oxt hxt -.2149, .2025,-.0568, .0721,-.1417, .0716, .0716,-.1394, .0719, .0719, -.1325, .0748, .0748,-.1629, .2076, .4189,-.8788, .2845,-.4678, .2882, .2882, .6392,-.4861,-.5031, .3564, #+arg 25 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh1 nh2 hh21 hh22 c o -.9334, .4801, .4801, .4801, .3013, .0974,-.1169, .0750, .0750,-.1360, .0724, .0724,-.1320, .0749, .0749,-.1627, .2077, .4191,-.8785, .2846, -.4676, .2883, .2883, .5962,-.5507, #-arg 24 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh1 nh2 hh21 hh22 c o oxt -.2142, .2028,-.0209, .0732,-.1407, .0717, .0717,-.1393, .0719, .0719, -.1325, .0748, .0748,-.1629, .2076, .4189,-.8788, .2845,-.4678, .2882, .2882, .6337,-.8334,-.8334, #narg+ 25 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh11 hh12 nh2 hh21 hh22 c o -.6658, .2888, .2888,-.0349, .0797,-.1341, .0726, .0726,-.1368, .0723, .0723,-.1273, .0765, .0765,-.0177, .2347, .3120,-.6245, .4219, .4219, -.6245, .4219, .4219, .5773,-.5563, #carg+ 26 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh11 hh12 nh2 hh21 hh22 c o oxt hxt -.2147, .2025,-.0569, .0721,-.1416, .0716, .0716,-.1378, .0721, .0721, -.1274, .0765, .0765,-.0177, .2347, .3119,-.6245, .4218, .4218,-.6245, .4218, .4218, .6393,-.4861,-.5031, .3564, #+arg+ 26 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh11 hh12 nh2 hh21 hh22 c o -.9335, .4801, .4801, .4801, .3013, .0974,-.1167, .0750, .0750,-.1343, .0726, .0726,-.1268, .0766, .0766,-.0177, .2348, .3120,-.6243, .4220, .4220,-.6243, .4220, .4220, .5961,-.5507, #-arg+ 25 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ne he cz nh1 hh11 hh12 nh2 hh21 hh22 c o oxt -.2140, .2028,-.0209, .0732,-.1404, .0718, .0718,-.1376, .0721, .0721, -.1274, .0765, .0765,-.0177, .2347, .3119,-.6246, .4218, .4218,-.6246, .4218, .4218, .6336,-.8335,-.8335, #nasn 15 n h1 h2 ca ha cb hb1 hb2 cg od1 nd2 hd21 hd22 c o -.6658, .2887, .2887,-.0356, .0796,-.1392, .0719, .0719, .5728,-.5822, -.5537, .2859, .2859, .5772,-.5563, #casn 16 n h ca ha cb hb1 hb2 cg od1 nd2 hd21 hd22 c o oxt hxt -.2149, .2025,-.0576, .0720,-.1466, .0709, .0709, .5716,-.5826,-.5539, .2858, .2858, .6391,-.4861,-.5031, .3564, #+asn 16 n h1 h2 h3 ca ha cb hb1 hb2 cg od1 nd2 hd21 hd22 c o -.9337, .4801, .4801, .4801, .3007, .0974,-.1218, .0743, .0743, .5756, -.5813,-.5534, .2861, .2861, .5961,-.5507, #-asn 15 n h ca ha cb hb1 hb2 cg od1 nd2 hd21 hd22 c o oxt -.2144, .2028,-.0212, .0731,-.1455, .0711, .0711, .5718,-.5826,-.5539, .2858, .2858, .6331,-.8335,-.8335, #nasp 14 n h1 h2 ca ha cb hb1 hb2 cg od1 od2 hd2 c o -.6658, .2887, .2887,-.0354, .0797,-.1380, .0721, .0721, .6393,-.4860, -.5030, .3565, .5772,-.5563, #casp 15 n h ca ha cb hb1 hb2 cg od1 od2 hd2 c o oxt hxt -.2148, .2025,-.0575, .0720,-.1455, .0711, .0711, .6381,-.4864,-.5032, .3564, .6392,-.4861,-.5031, .3564, #+asp 15 n h1 h2 h3 ca ha cb hb1 hb2 cg od1 od2 hd2 c o -.9336, .4801, .4801, .4801, .3009, .0974,-.1206, .0744, .0744, .6422, -.4851,-.5025, .3567, .5962,-.5507, #-asp 14 n h ca ha cb hb1 hb2 cg od1 od2 hd2 c o oxt -.2141, .2028,-.0212, .0732,-.1444, .0712, .0712, .6383,-.4864,-.5032, .3564, .6332,-.8335,-.8335, #nasp- 13 n h1 h2 ca ha cb hb1 hb2 cg od1 od2 c o -.6656, .2887, .2887,-.0340, .0798,-.1038, .0734, .0734, .6347,-.8333, -.8333, .5773,-.5562, #casp- 14 n h ca ha cb hb1 hb2 cg od1 od2 c o oxt hxt -.2146, .2026,-.0561, .0722,-.1063, .0724, .0724, .6285,-.8337,-.8337, .6393,-.4861,-.5031, .3564, #+asp- 14 n h1 h2 h3 ca ha cb hb1 hb2 cg od1 od2 c o -.9335, .4802, .4802, .4802, .3021, .0976,-.0980, .0757, .0757, .6491, -.8325,-.8325, .5963,-.5506, #-asp- 13 n h ca ha cb hb1 hb2 cg od1 od2 c o oxt -.2142, .2028,-.0205, .0733,-.1059, .0725, .0725, .6294,-.8336,-.8336, .6341,-.8334,-.8334, #ncys 12 n h1 h2 ca ha cb hb1 hb2 sg hg c o -.6655, .2889, .2889,-.0311, .0801,-.1233, .0761, .0761,-.1533, .1311, .5778,-.5560, #ccys 13 n h ca ha cb hb1 hb2 sg hg c o oxt hxt -.2146, .2026,-.0531, .0725,-.1314, .0751, .0751,-.1541, .1310, .6397, -.4860,-.5030, .3564, #+cys 13 n h1 h2 h3 ca ha cb hb1 hb2 sg hg c o -.9330, .4804, .4804, .4804, .3047, .0979,-.1045, .0786, .0786,-.1516, .1316, .5969,-.5504, #-cys 12 n h ca ha cb hb1 hb2 sg hg c o oxt -.2141, .2029,-.0191, .0736,-.1302, .0752, .0752,-.1540, .1310, .6361, -.8333,-.8333, #ncyss 11 n h1 h2 ca ha cb hb1 hb2 sg c o -.6655, .2889, .2889,-.0311, .0801,-.0857, .0994, .0994,-.1064, .5778, -.5560, #ccyss 12 n h ca ha cb hb1 hb2 sg c o oxt hxt -.2146, .2026,-.0531, .0725,-.0919, .0977, .0977,-.1078, .6397,-.4860, -.5030, .3564, #+cyss 12 n h1 h2 h3 ca ha cb hb1 hb2 sg c o -.9330, .4804, .4804, .4804, .3047, .0979,-.0712, .1036, .1036,-.1033, .5969,-.5504, #-cyss 11 n h ca ha cb hb1 hb2 sg c o oxt -.2141, .2029,-.0191, .0736,-.0910, .0979, .0979,-.1076, .6361,-.8333, -.8333, #ngln 18 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 ne2 he21 he22 c o -.6658, .2887, .2887,-.0350, .0797,-.1353, .0725, .0725,-.1462, .0710, .0710, .5718,-.5825,-.5538, .2858, .2858, .5772,-.5563, #cgln 19 n h ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 ne2 he21 he22 c o oxt hxt -.2148, .2025,-.0569, .0721,-.1428, .0714, .0714,-.1472, .0708, .0708, .5715,-.5827,-.5539, .2858, .2858, .6392,-.4861,-.5031, .3564, #+gln 19 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 ne2 he21 he22 c o -.9333, .4801, .4801, .4801, .3012, .0974,-.1178, .0748, .0748,-.1438, .0713, .0713, .5723,-.5822,-.5536, .2859, .2859, .5962,-.5507, #-gln 18 n h ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 ne2 he21 he22 c o oxt -.2143, .2028,-.0210, .0732,-.1417, .0716, .0716,-.1471, .0709, .0709, .5715,-.5826,-.5539, .2858, .2858, .6335,-.8335,-.8335, #nglu 17 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 he2 c o -.6658, .2888, .2888,-.0350, .0797,-.1352, .0725, .0725,-.1450, .0711, .0711, .6383,-.4863,-.5031, .3565, .5772,-.5563, #cglu 18 n h ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 he2 c o oxt hxt -.2148, .2025,-.0571, .0721,-.1427, .0715, .0715,-.1460, .0710, .0710, .6381,-.4865,-.5032, .3564, .6392,-.4861,-.5031, .3564, #+glu 18 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 he2 c o -.9337, .4802, .4802, .4802, .3013, .0975,-.1177, .0748, .0748,-.1426, .0714, .0714, .6389,-.4860,-.5028, .3566, .5962,-.5507, #-glu 17 n h ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 he2 c o oxt -.2141, .2028,-.0210, .0732,-.1416, .0716, .0716,-.1459, .0710, .0710, .6381,-.4864,-.5032, .3564, .6335,-.8335,-.8335, #nglu- 16 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 c o -.6657, .2887, .2887,-.0348, .0797,-.1339, .0727, .0727,-.1061, .0724, .0724, .6290,-.8335,-.8335, .5773,-.5563, #cglu- 17 n h ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 c o oxt hxt -.2148, .2025,-.0569, .0721,-.1414, .0716, .0716,-.1064, .0723, .0723, .6281,-.8336,-.8336, .6392,-.4861,-.5031, .3564, #+glu- 17 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 c o -.9335, .4802, .4802, .4802, .3014, .0975,-.1164, .0750, .0750,-.1053, .0727, .0727, .6311,-.8332,-.8332, .5962,-.5506, #-glu- 16 n h ca ha cb hb1 hb2 cg hg1 hg2 cd oe1 oe2 c o oxt -.2144, .2028,-.0209, .0732,-.1403, .0718, .0718,-.1064, .0723, .0723, .6282,-.8336,-.8336, .6336,-.8334,-.8334, #ngly 8 n h1 h2 ca ha1 ha2 c o -.6644, .2896, .2896,-.1163, .0828, .0828, .5808,-.5551, #cgly 9 n h ca ha1 ha2 c o oxt hxt -.2139, .2030,-.1370, .0741, .0741, .6415,-.4854,-.5028, .3566, #+gly 9 n h1 h2 h3 ca ha1 ha2 c o -.9262, .4817, .4817, .4817, .2107, .1032, .1032, .6026,-.5486, #-gly 8 n h ca ha1 ha2 c o oxt -.2131, .2034,-.1120, .0754, .0754, .6467,-.8329,-.8329, #nhisd 18 n h1 h2 ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 cd2 hd2 c o -.6665, .2883, .2883,-.0519, .0779, .0004, .0569, .0569,-.0488,-.1875, .2499, .0520, .1460,-.3697,-.0653, .1444, .5753,-.5568, #chisd 19 n h ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 cd2 hd2 c o oxt hxt -.2159, .2021,-.0739, .0702,-.0070, .0559, .0559,-.0501,-.1876, .2498, .0520, .1460,-.3698,-.0654, .1443, .6373,-.4867,-.5033, .3564, #+hisd 19 n h1 h2 h3 ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 cd2 hd2 c o -.9355, .4797, .4797, .4797, .2863, .0957, .0177, .0592, .0592,-.0458, -.1872, .2501, .0521, .1461,-.3696,-.0652, .1445, .5944,-.5511, #-hisd 18 n h ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 cd2 hd2 c o oxt -.2154, .2024,-.0288, .0714,-.0059, .0560, .0560,-.0499,-.1876, .2498, .0520, .1460,-.3698,-.0654, .1443, .6227,-.8339,-.8339, #nhise 18 n h1 h2 ca ha cb hb1 hb2 cg nd1 ce1 he1 ne2 he2 cd2 hd2 c o -.6665, .2884, .2884,-.0507, .0780, .0082, .0579, .0579, .0138,-.3789, .0520, .1460,-.1815, .2516,-.1270, .1336, .5754,-.5568, #chise 19 n h ca ha cb hb1 hb2 cg nd1 ce1 he1 ne2 he2 cd2 hd2 c o oxt hxt -.2160, .2021,-.0727, .0704, .0007, .0569, .0569, .0125,-.3791, .0520, .1460,-.1816, .2515,-.1270, .1336, .6374,-.4866,-.5032, .3564, #+hise 19 n h1 h2 h3 ca ha cb hb1 hb2 cg nd1 ce1 he1 ne2 he2 cd2 hd2 c o -.9355, .4798, .4798, .4798, .2873, .0958, .0255, .0603, .0603, .0168, -.3785, .0520, .1461,-.1814, .2517,-.1267, .1337, .5944,-.5512, #-hise 18 n h ca ha cb hb1 hb2 cg nd1 ce1 he1 ne2 he2 cd2 hd2 c o oxt -.2152, .2024,-.0283, .0715, .0018, .0571, .0571, .0126,-.3791, .0520, .1460,-.1816, .2515,-.1270, .1336, .6234,-.8339,-.8339, #nhis+ 19 n h1 h2 ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 he2 cd2 hd2 c o -.6661, .2886, .2886,-.0422, .0789, .0662, .0658, .0658, .0695,-.0973, .3952,-.2899, .2357,-.0749, .3977,-.0349, .2232, .5764,-.5565, #chis+ 20 n h ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 he2 cd2 hd2 c o oxt hxt -.2154, .2023,-.0642, .0713, .0588, .0648, .0648, .0682,-.0974, .3951, -.2900, .2357,-.0749, .3976,-.0350, .2232, .6384,-.4864,-.5031, .3564, #+his+ 20 n h1 h2 h3 ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 he2 cd2 hd2 c o -.9343, .4800, .4800, .4800, .2949, .0967, .0835, .0682, .0682, .0723, -.0968, .3953,-.2897, .2358,-.0749, .3978,-.0348, .2233, .5954,-.5509, #-his+ 19 n h ca ha cb hb1 hb2 cg nd1 hd1 ce1 he1 ne2 he2 cd2 hd2 c o oxt -.2150, .2026,-.0243, .0724, .0599, .0650, .0650, .0684,-.0974, .3951, -.2900, .2357,-.0749, .3976,-.0350, .2232, .6289,-.8336,-.8336, #nhyp 16 n h ca ha cb hb1 hb2 cg hg od1 hd1 cd2 hd21 hd22 c o -.2514, .2064,-.0638, .0715,-.1318, .0729, .0729, .0389, .0828,-.5090, .3597,-.1212, .0762, .0762, .5684,-.5589, #chyp 17 n ca ha cb hb1 hb2 cg hg od1 hd1 cd2 hd21 hd22 c o oxt hxt -.0191,-.0571, .0717,-.1318, .0729, .0729, .0381, .0827,-.5098, .3592, -.1237, .0753, .0753, .6381,-.4868,-.5036, .3559, #+hyp 17 n h1 h2 ca ha cb hb1 hb2 cg hg od1 hd1 cd2 hd21 hd22 c o -.6683, .4235, .4235, .2463, .0933,-.1076, .0762, .0762, .0673, .0862, -.5050, .3607, .1753, .1012, .1012, .5919,-.5519, #-hyp 16 n ca ha cb hb1 hb2 cg hg od1 hd1 cd2 hd21 hd22 c o oxt -.0184,-.0196, .0728,-.1307, .0730, .0730, .0383, .0827,-.5097, .3593, -.1236, .0754, .0754, .6311,-.8345,-.8345, #nile 20 n h1 h2 ca ha cb hb cg2 hg21 hg22 hg23 cg1 hg11 hg12 cd1 hd11 hd12 hd13 c o -.6658, .2887, .2887,-.0366, .0795,-.0513, .0710,-.2250, .0736, .0736, .0736,-.1411, .0717, .0717,-.2244, .0737, .0737, .0737, .5771,-.5563, #cile 21 n h ca ha cb hb cg2 hg21 hg22 hg23 cg1 hg11 hg12 cd1 hd11 hd12 hd13 c o oxt hxt -.2151, .2025,-.0585, .0719,-.0591, .0701,-.2259, .0735, .0735, .0735, -.1420, .0716, .0716,-.2246, .0737, .0737, .0737, .6390,-.4862,-.5031, .3564, #+ile 21 n h1 h2 h3 ca ha cb hb cg2 hg21 hg22 hg23 cg1 hg11 hg12 cd1 hd11 hd12 hd13 c o -.9340, .4801, .4801, .4801, .2996, .0973,-.0334, .0732,-.2230, .0740, .0740, .0740,-.1389, .0720, .0720,-.2240, .0738, .0738, .0738, .5961, -.5506, #-ile 20 n h ca ha cb hb cg2 hg21 hg22 hg23 cg1 hg11 hg12 cd1 hd11 hd12 hd13 c o oxt -.2145, .2028,-.0217, .0730,-.0580, .0702,-.2258, .0735, .0735, .0735, -.1418, .0716, .0716,-.2246, .0737, .0737, .0737, .6326,-.8335,-.8335, #nleu 20 n h1 h2 ca ha cb hb1 hb2 cg hg cd1 hd11 hd12 hd13 cd2 hd21 hd22 hd23 c o -.6657, .2888, .2888,-.0351, .0797,-.1359, .0724, .0724,-.0567, .0704, -.2256, .0735, .0735, .0735,-.2256, .0735, .0735, .0735, .5772,-.5563, #cleu 21 n h ca ha cb hb1 hb2 cg hg cd1 hd11 hd12 hd13 cd2 hd21 hd22 hd23 c o oxt hxt -.2150, .2025,-.0572, .0721,-.1434, .0714, .0714,-.0577, .0703,-.2258, .0735, .0735, .0735,-.2258, .0735, .0735, .0735, .6392,-.4861,-.5031, .3564, #+leu 21 n h1 h2 h3 ca ha cb hb1 hb2 cg hg cd1 hd11 hd12 hd13 cd2 hd21 hd22 hd23 c o -.9338, .4802, .4802, .4802, .3012, .0975,-.1185, .0748, .0748,-.0543, .0708,-.2252, .0736, .0736, .0736,-.2252, .0736, .0736, .0736, .5963, -.5506, #-leu 20 n h ca ha cb hb1 hb2 cg hg cd1 hd11 hd12 hd13 cd2 hd21 hd22 hd23 c o oxt -.2142, .2028,-.0210, .0732,-.1423, .0715, .0715,-.0576, .0703,-.2258, .0735, .0735, .0735,-.2258, .0735, .0735, .0735, .6334,-.8335,-.8335, #nlys 22 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 c o -.6657, .2888, .2888,-.0349, .0797,-.1345, .0726, .0726,-.1400, .0718, .0718,-.1299, .0732, .0732,-.1033, .0845, .0845,-.6639, .2898, .2898, .5772,-.5563, #clys 23 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 c o oxt hxt -.2148, .2025,-.0570, .0721,-.1420, .0715, .0715,-.1411, .0717, .0717, -.1300, .0732, .0732,-.1033, .0845, .0845,-.6639, .2897, .2897, .6393, -.4861,-.5031, .3564, #+lys 23 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 c o -.9334, .4802, .4802, .4802, .3013, .0975,-.1170, .0749, .0749,-.1376, .0721, .0721,-.1295, .0732, .0732,-.1032, .0845, .0845,-.6636, .2899, .2899, .5963,-.5506, #-lys 22 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 c o oxt -.2142, .2028,-.0209, .0732,-.1409, .0717, .0717,-.1409, .0717, .0717, -.1300, .0732, .0732,-.1033, .0845, .0845,-.6640, .2897, .2897, .6336, -.8335,-.8335, #nlys+ 23 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 hz3 c o -.6657, .2887, .2887,-.0349, .0797,-.1341, .0726, .0726,-.1374, .0722, .0722,-.1099, .0759, .0759, .2225, .1049, .1049,-.9251, .4817, .4817, .4817, .5773,-.5563, #clys+ 24 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 hz3 c o oxt hxt -.2147, .2025,-.0569, .0721,-.1416, .0716, .0716,-.1384, .0720, .0720, -.1100, .0759, .0759, .2225, .1049, .1049,-.9253, .4816, .4816, .4816, .6392,-.4861,-.5031, .3564, #+lys+ 24 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 hz3 c o -.9332, .4801, .4801, .4801, .3013, .0974,-.1167, .0750, .0750,-.1349, .0725, .0725,-.1096, .0760, .0760, .2226, .1049, .1049,-.9249, .4818, .4818, .4818, .5962,-.5507, #-lys+ 23 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 ce he1 he2 nz hz1 hz2 hz3 c o oxt -.2142, .2028,-.0209, .0732,-.1405, .0717, .0717,-.1382, .0721, .0721, -.1100, .0759, .0759, .2225, .1049, .1049,-.9253, .4816, .4816, .4816, .6336,-.8335,-.8335, #nmet 18 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 sd ce he1 he2 he3 c o -.6656, .2888, .2888,-.0346, .0797,-.1323, .0729, .0729,-.1341, .0741, .0741,-.0295,-.2162, .0766, .0766, .0766, .5773,-.5563, #cmet 19 n h ca ha cb hb1 hb2 cg hg1 hg2 sd ce he1 he2 he3 c o oxt hxt -.2148, .2025,-.0566, .0721,-.1398, .0718, .0718,-.1352, .0739, .0739, -.0296,-.2162, .0766, .0766, .0766, .6394,-.4861,-.5031, .3564, #+met 19 n h1 h2 h3 ca ha cb hb1 hb2 cg hg1 hg2 sd ce he1 he2 he3 c o -.9336, .4802, .4802, .4802, .3016, .0975,-.1148, .0753, .0753,-.1315, .0745, .0745,-.0292,-.2161, .0767, .0767, .0767, .5963,-.5505, #-met 18 n h ca ha cb hb1 hb2 cg hg1 hg2 sd ce he1 he2 he3 c o oxt -.2142, .2028,-.0208, .0732,-.1387, .0720, .0720,-.1351, .0740, .0740, -.0296,-.2162, .0766, .0766, .0766, .6338,-.8335,-.8335, #nphe 21 n h1 h2 ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz hz ce2 he2 cd2 hd2 c o -.6663, .2883, .2883,-.0521, .0779,-.0014, .0566, .0566,-.0628,-.1374, .1313,-.1329, .1322,-.1325, .1323,-.1329, .1322,-.1374, .1313, .5753, -.5568, #cphe 22 n h ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz hz ce2 he2 cd2 hd2 c o oxt hxt -.2161, .2021,-.0741, .0702,-.0088, .0556, .0556,-.0641,-.1374, .1313, -.1329, .1322,-.1325, .1323,-.1329, .1322,-.1374, .1313, .6372,-.4867, -.5033, .3564, #+phe 22 n h1 h2 h3 ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz hz ce2 he2 cd2 hd2 c o -.9357, .4797, .4797, .4797, .2860, .0956, .0159, .0590, .0590,-.0597, -.1371, .1314,-.1328, .1323,-.1324, .1324,-.1328, .1323,-.1371, .1314, .5943,-.5511, #-phe 21 n h ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz hz ce2 he2 cd2 hd2 c o oxt -.2154, .2024,-.0290, .0714,-.0077, .0558, .0558,-.0639,-.1374, .1313, -.1329, .1322,-.1325, .1323,-.1329, .1322,-.1374, .1313, .6224,-.8340, -.8340, #npro 15 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o -.2523, .2060,-.0655, .0713,-.1426, .0715, .0715,-.1396, .0719, .0719, -.1329, .0747, .0747, .5682,-.5590, #cpro 16 n ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o oxt hxt -.0203,-.0589, .0714,-.1426, .0714, .0714,-.1405, .0717, .0717,-.1353, .0739, .0739, .6376,-.4871,-.5039, .3558, #+pro 16 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o -.6702, .4232, .4232, .2446, .0931,-.1179, .0749, .0749,-.1122, .0757, .0757, .1656, .0998, .0998, .5917,-.5519, #-pro 15 n ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o oxt -.0195,-.0203, .0726,-.1414, .0715, .0715,-.1404, .0717, .0717,-.1353, .0739, .0739, .6299,-.8349,-.8349, #nprom 15 n h ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o -.2523, .2060,-.0655, .0713,-.1426, .0715, .0715,-.1396, .0719, .0719, -.1329, .0747, .0747, .5682,-.5590, #cprom 16 n ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o oxt hxt -.0203,-.0589, .0714,-.1426, .0714, .0714,-.1405, .0717, .0717,-.1353, .0739, .0739, .6376,-.4871,-.5039, .3558, #+prom 16 n h1 h2 ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o -.6702, .4232, .4232, .2446, .0931,-.1179, .0749, .0749,-.1122, .0757, .0757, .1656, .0998, .0998, .5917,-.5519, #-prom 15 n ca ha cb hb1 hb2 cg hg1 hg2 cd hd1 hd2 c o oxt -.0195,-.0203, .0726,-.1414, .0715, .0715,-.1404, .0717, .0717,-.1353, .0739, .0739, .6299,-.8349,-.8349, #nser 12 n h1 h2 ca ha cb hb1 hb2 og hg c o -.6648, .2891, .2891,-.0193, .0814,-.0401, .0871, .0871,-.5040, .3608, .5791,-.5557, #cser 13 n h ca ha cb hb1 hb2 og hg c o oxt hxt -.2139, .2030,-.0413, .0738,-.0477, .0861, .0861,-.5054, .3605, .6410, -.4856,-.5029, .3565, #+ser 13 n h1 h2 h3 ca ha cb hb1 hb2 og hg c o -.9313, .4806, .4806, .4806, .3153, .0992,-.0225, .0895, .0895,-.5011, .3615, .5981,-.5500, #-ser 12 n h ca ha cb hb1 hb2 og hg c o oxt -.2135, .2032,-.0136, .0749,-.0466, .0862, .0862,-.5051, .3606, .6437, -.8330,-.8330, #nthr 15 n h1 h2 ca ha cb hb og1 hg1 cg2 hg21 hg22 hg23 c o -.6651, .2891, .2891,-.0229, .0810, .0464, .0837,-.5079, .3600,-.2131, .0756, .0756, .0756, .5786,-.5559, #cthr 16 n h ca ha cb hb og1 hg1 cg2 hg21 hg22 hg23 c o oxt hxt -.2142, .2029,-.0448, .0734, .0385, .0828,-.5089, .3597,-.2140, .0754, .0754, .0754, .6407,-.4857,-.5028, .3564, #+thr 16 n h1 h2 h3 ca ha cb hb og1 hg1 cg2 hg21 hg22 hg23 c o -.9317, .4805, .4805, .4805, .3117, .0988, .0646, .0859,-.5054, .3606, -.2112, .0759, .0759, .0759, .5977,-.5502, #-thr 15 n h ca ha cb hb og1 hg1 cg2 hg21 hg22 hg23 c o oxt -.2137, .2031,-.0152, .0745, .0397, .0829,-.5089, .3598,-.2139, .0755, .0755, .0755, .6414,-.8331,-.8331, #ntrp 25 n h1 h2 ca ha cb hb1 hb2 cg cd1 hd1 ne1 he1 ce2 cz2 hz2 ch2 hh2 cz3 hz3 ce3 he3 cd2 c o -.6663, .2882, .2882,-.0522, .0779,-.0015, .0566, .0566,-.1122,-.0997, .1320,-.2115, .2480, .0277,-.1497, .1321,-.1391, .1323,-.1437, .1323, -.1418, .1319,-.0148, .5753,-.5568, #ctrp 26 n h ca ha cb hb1 hb2 cg cd1 hd1 ne1 he1 ce2 cz2 hz2 ch2 hh2 cz3 hz3 ce3 he3 cd2 c o oxt hxt -.2160, .2021,-.0742, .0702,-.0090, .0556, .0556,-.1135,-.0997, .1320, -.2115, .2480, .0277,-.1497, .1321,-.1391, .1323,-.1437, .1323,-.1419, .1319,-.0149, .6372,-.4867,-.5033, .3564, #+trp 26 n h1 h2 h3 ca ha cb hb1 hb2 cg cd1 hd1 ne1 he1 ce2 cz2 hz2 ch2 hh2 cz3 hz3 ce3 he3 cd2 c o -.9357, .4796, .4796, .4796, .2859, .0955, .0158, .0590, .0590,-.1090, -.0994, .1321,-.2114, .2481, .0278,-.1496, .1322,-.1390, .1324,-.1436, .1324,-.1417, .1320,-.0146, .5942,-.5512, #-trp 25 n h ca ha cb hb1 hb2 cg cd1 hd1 ne1 he1 ce2 cz2 hz2 ch2 hh2 cz3 hz3 ce3 he3 cd2 c o oxt -.2154, .2024,-.0290, .0713,-.0079, .0557, .0557,-.1134,-.0997, .1320, -.2115, .2480, .0277,-.1497, .1321,-.1391, .1323,-.1437, .1323,-.1419, .1319,-.0148, .6225,-.8339,-.8339, #ntyr 22 n h1 h2 ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz oh hh ce2 he2 cd2 hd2 c o -.6664, .2882, .2882,-.0521, .0779,-.0014, .0566, .0566,-.0627,-.1370, .1314,-.1296, .1330, .0813,-.4578, .3673,-.1296, .1330,-.1370, .1314, .5753,-.5568, #ctyr 23 n h ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz oh hh ce2 he2 cd2 hd2 c o oxt hxt -.2161, .2021,-.0741, .0702,-.0088, .0556, .0556,-.0641,-.1370, .1314, -.1296, .1330, .0813,-.4579, .3672,-.1296, .1330,-.1370, .1314, .6372, -.4867,-.5033, .3564, #+tyr 23 n h1 h2 h3 ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz oh hh ce2 he2 cd2 hd2 c o -.9360, .4797, .4797, .4797, .2860, .0956, .0159, .0590, .0590,-.0596, -.1367, .1315,-.1294, .1331, .0813,-.4577, .3674,-.1294, .1331,-.1367, .1315, .5942,-.5512, #-tyr 22 n h ca ha cb hb1 hb2 cg cd1 hd1 ce1 he1 cz oh hh ce2 he2 cd2 hd2 c o oxt -.2154, .2024,-.0290, .0714,-.0077, .0558, .0558,-.0639,-.1370, .1314, -.1296, .1330, .0813,-.4579, .3672,-.1296, .1330,-.1370, .1314, .6224, -.8340,-.8340, #nval 17 n h1 h2 ca ha cb hb cg1 hg11 hg12 hg13 cg2 hg21 hg22 hg23 c o -.6657, .2887, .2887,-.0364, .0796,-.0493, .0712,-.2248, .0736, .0736, .0736,-.2248, .0736, .0736, .0736, .5772,-.5562, #cval 18 n h ca ha cb hb cg1 hg11 hg12 hg13 cg2 hg21 hg22 hg23 c o oxt hxt -.2149, .2025,-.0583, .0719,-.0571, .0703,-.2257, .0735, .0735, .0735, -.2257, .0735, .0735, .0735, .6391,-.4862,-.5031, .3564, #+val 18 n h1 h2 h3 ca ha cb hb cg1 hg11 hg12 hg13 cg2 hg21 hg22 hg23 c o -.9333, .4801, .4801, .4801, .2998, .0973,-.0313, .0733,-.2228, .0740, .0740, .0740,-.2228, .0740, .0740, .0740, .5961,-.5506, #-val 17 n h ca ha cb hb cg1 hg11 hg12 hg13 cg2 hg21 hg22 hg23 c o oxt -.2144, .2028,-.0215, .0731,-.0560, .0705,-.2256, .0735, .0735, .0735, -.2256, .0735, .0735, .0735, .6327,-.8335,-.8335,