REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2k1m_1_A DATA FIRST_RESID 1 DATA SEQUENCE PEPGKKPVSA FSKKPRSVEV AAGSPAVFEA ETERAGVKVR WQRGGSDISA DATA SEQUENCE SNKYGLATEG TRHTLTVREV GPADQGSYAV IAGSSKVKFD LKVIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 1 P C 0.000 177.298 177.300 -0.003 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 E N 0.968 121.166 120.200 -0.003 0.000 2.425 2 E HA 0.105 4.452 4.350 -0.005 0.000 0.258 2 E C -0.627 175.972 176.600 -0.003 0.000 1.151 2 E CA -0.738 55.660 56.400 -0.004 0.000 0.958 2 E CB 0.332 30.030 29.700 -0.003 0.000 0.968 2 E HN 0.023 8.382 8.360 -0.003 0.000 0.451 3 P HA 0.031 4.449 4.420 -0.003 0.000 0.282 3 P C -0.825 176.474 177.300 -0.002 0.000 1.286 3 P CA -0.406 62.693 63.100 -0.003 0.000 0.777 3 P CB 0.759 32.457 31.700 -0.003 0.000 1.184 4 G N -0.962 107.837 108.800 -0.001 0.000 2.524 4 G HA2 -0.034 3.926 3.960 0.000 0.000 0.210 4 G HA3 -0.034 3.926 3.960 0.000 0.000 0.210 4 G C -0.228 174.673 174.900 0.001 0.000 1.187 4 G CA 0.519 45.619 45.100 0.000 0.000 0.825 4 G HN 0.061 8.351 8.290 -0.001 0.000 0.558 5 K N 0.147 120.548 120.400 0.001 0.000 2.426 5 K HA 0.238 4.560 4.320 0.003 0.000 0.251 5 K C -1.174 175.428 176.600 0.002 0.000 0.941 5 K CA -0.836 55.453 56.287 0.002 0.000 0.808 5 K CB 1.679 34.181 32.500 0.003 0.000 1.265 5 K HN -0.430 7.820 8.250 0.001 0.000 0.432 6 K N 3.229 123.631 120.400 0.003 0.000 2.107 6 K HA 0.231 4.551 4.320 0.001 0.000 0.251 6 K C -1.033 175.571 176.600 0.006 0.000 1.012 6 K CA -1.168 55.120 56.287 0.003 0.000 0.920 6 K CB -0.031 32.471 32.500 0.003 0.000 1.033 6 K HN 0.172 8.425 8.250 0.004 0.000 0.478 7 P HA 0.078 4.502 4.420 0.007 0.000 0.275 7 P C -0.847 176.462 177.300 0.014 0.000 1.270 7 P CA -0.668 62.437 63.100 0.008 0.000 0.791 7 P CB 0.564 32.268 31.700 0.006 0.000 1.089 8 V N -3.381 116.542 119.914 0.014 0.000 2.479 8 V HA -0.165 3.965 4.120 0.017 0.000 0.284 8 V C -0.199 175.913 176.094 0.030 0.000 0.981 8 V CA 0.587 62.898 62.300 0.018 0.000 1.139 8 V CB -0.511 31.320 31.823 0.014 0.000 0.947 8 V HN -0.171 8.026 8.190 0.011 0.000 0.468 9 S N 7.047 122.770 115.700 0.038 0.000 2.531 9 S HA -0.116 4.398 4.470 0.074 0.000 0.279 9 S C -0.454 174.189 174.600 0.072 0.000 1.305 9 S CA 0.967 59.206 58.200 0.064 0.000 1.058 9 S CB 0.595 63.833 63.200 0.064 0.000 0.899 9 S HN 0.070 8.398 8.310 0.031 0.000 0.493 10 A N 4.492 127.385 122.820 0.122 0.000 2.574 10 A HA 0.164 4.486 4.320 0.004 0.000 0.283 10 A C -1.625 175.958 177.584 -0.002 0.000 1.270 10 A CA 0.143 52.214 52.037 0.057 0.000 0.945 10 A CB 1.056 20.081 19.000 0.042 0.000 1.127 10 A HN 0.447 8.705 8.150 0.179 0.000 0.522 11 F N -1.836 118.102 119.950 -0.021 0.000 2.810 11 F HA 0.240 4.848 4.527 -0.021 -0.093 0.373 11 F C -0.408 175.390 175.800 -0.004 0.000 1.174 11 F CA -1.072 56.916 58.000 -0.020 0.000 1.141 11 F CB 1.576 40.555 39.000 -0.035 0.000 1.420 11 F HN -0.678 7.683 8.300 0.227 0.075 0.518 12 S N 3.443 119.183 115.700 0.068 0.000 2.365 12 S HA -0.287 4.219 4.470 0.059 0.000 0.225 12 S C 0.270 174.926 174.600 0.094 0.000 1.039 12 S CA 2.556 60.794 58.200 0.063 0.000 1.033 12 S CB 0.285 63.502 63.200 0.028 0.000 0.887 12 S HN 0.284 8.517 8.310 -0.030 0.059 0.447 13 K N -0.412 120.065 120.400 0.129 0.000 2.640 13 K HA 0.148 4.528 4.320 0.099 0.000 0.245 13 K C -1.739 174.974 176.600 0.188 0.000 0.962 13 K CA -1.185 55.178 56.287 0.126 0.000 0.896 13 K CB 1.463 34.019 32.500 0.092 0.000 1.147 13 K HN -0.459 7.751 8.250 0.132 0.119 0.445 14 K N 6.511 126.995 120.400 0.140 0.000 2.350 14 K HA 0.142 4.552 4.320 0.150 0.000 0.279 14 K C -1.378 175.236 176.600 0.023 0.000 1.027 14 K CA -1.881 54.453 56.287 0.079 0.000 0.969 14 K CB 0.609 33.099 32.500 -0.017 0.000 0.954 14 K HN 0.449 8.760 8.250 0.102 0.000 0.474 15 P HA 0.075 4.645 4.420 -0.087 -0.202 0.259 15 P C -0.708 176.420 177.300 -0.287 0.000 1.635 15 P CA -0.533 62.445 63.100 -0.204 0.000 1.199 15 P CB -0.828 30.604 31.700 -0.446 0.000 1.850 16 R N 4.016 124.451 120.500 -0.107 0.000 2.697 16 R HA -0.180 4.158 4.340 -0.003 0.000 0.265 16 R C -0.666 175.617 176.300 -0.028 0.000 1.009 16 R CA 0.400 56.477 56.100 -0.038 0.000 1.099 16 R CB 0.022 30.319 30.300 -0.005 0.000 0.965 16 R HN -0.309 7.906 8.270 -0.058 0.020 0.428 17 S N 0.684 116.434 115.700 0.083 0.000 2.568 17 S HA -0.096 4.549 4.470 0.291 0.000 0.282 17 S C -0.487 174.196 174.600 0.138 0.000 1.338 17 S CA 0.150 58.460 58.200 0.184 0.000 1.045 17 S CB 0.487 63.802 63.200 0.192 0.000 0.873 17 S HN -0.225 8.139 8.310 0.090 0.000 0.516 18 V N -3.453 116.581 119.914 0.201 0.000 3.119 18 V HA 0.631 4.784 4.120 0.056 0.000 0.311 18 V C -2.076 174.085 176.094 0.110 0.000 1.259 18 V CA -2.695 59.665 62.300 0.100 0.000 1.067 18 V CB 3.432 35.249 31.823 -0.010 0.000 1.123 18 V HN 0.057 8.447 8.190 0.334 0.000 0.463 19 E N -0.550 119.677 120.200 0.045 0.000 2.290 19 E HA 0.799 5.394 4.350 0.087 -0.192 0.274 19 E C -1.403 175.204 176.600 0.013 0.000 0.889 19 E CA -1.505 54.925 56.400 0.050 0.000 0.760 19 E CB 2.591 32.316 29.700 0.042 0.000 1.206 19 E HN -0.131 8.231 8.360 0.003 0.000 0.419 20 V N -3.463 116.468 119.914 0.028 0.000 2.851 20 V HA 0.449 4.563 4.120 -0.011 0.000 0.307 20 V C -1.640 174.468 176.094 0.023 0.000 1.129 20 V CA -2.281 60.022 62.300 0.005 0.000 0.932 20 V CB 3.540 35.350 31.823 -0.021 0.000 1.024 20 V HN -0.188 8.038 8.190 0.061 0.000 0.426 21 A N 4.761 127.588 122.820 0.011 0.000 2.407 21 A HA 0.084 4.603 4.320 0.023 -0.185 0.248 21 A C -0.086 177.509 177.584 0.017 0.000 1.082 21 A CA -0.768 51.278 52.037 0.015 0.000 0.785 21 A CB 0.602 19.605 19.000 0.006 0.000 1.020 21 A HN 0.351 8.500 8.150 -0.001 0.000 0.489 22 A N 1.926 124.759 122.820 0.022 0.000 2.573 22 A HA -0.489 3.850 4.320 0.031 0.000 0.250 22 A C 0.537 178.127 177.584 0.010 0.000 1.049 22 A CA 1.323 53.373 52.037 0.022 0.000 0.767 22 A CB -0.662 18.351 19.000 0.021 0.000 0.965 22 A HN -0.159 8.005 8.150 0.023 0.000 0.514 23 G N 4.750 113.553 108.800 0.006 0.000 2.345 23 G HA2 -0.431 3.523 3.960 -0.010 0.000 0.218 23 G HA3 -0.431 3.525 3.960 -0.006 0.000 0.218 23 G C -0.017 174.875 174.900 -0.014 0.000 1.058 23 G CA -0.295 44.801 45.100 -0.006 0.000 0.632 23 G HN 0.395 8.693 8.290 0.012 0.000 0.508 24 S N 3.256 118.949 115.700 -0.013 0.000 2.572 24 S HA 0.176 4.631 4.470 -0.026 0.000 0.279 24 S C -1.289 173.290 174.600 -0.036 0.000 1.341 24 S CA -0.931 57.255 58.200 -0.024 0.000 1.043 24 S CB 0.702 63.889 63.200 -0.022 0.000 0.887 24 S HN -0.296 7.823 8.310 -0.005 0.188 0.516 25 P HA -0.088 4.293 4.420 -0.066 0.000 0.271 25 P C -1.941 175.293 177.300 -0.110 0.000 1.216 25 P CA -0.092 62.965 63.100 -0.072 0.000 0.776 25 P CB 0.448 32.106 31.700 -0.070 0.000 0.881 26 A N 3.486 126.216 122.820 -0.150 0.000 2.381 26 A HA 0.410 4.547 4.320 -0.305 0.000 0.299 26 A C -2.447 174.839 177.584 -0.496 0.000 1.049 26 A CA -0.747 51.103 52.037 -0.311 0.000 0.715 26 A CB 3.026 21.869 19.000 -0.261 0.000 1.222 26 A HN 0.415 8.498 8.150 -0.112 0.000 0.428 27 V N 3.384 122.926 119.914 -0.621 0.000 2.680 27 V HA 0.919 4.996 4.120 -0.441 -0.222 0.309 27 V C -1.576 174.066 176.094 -0.752 0.000 1.052 27 V CA -2.353 59.616 62.300 -0.551 0.000 0.908 27 V CB 3.527 35.203 31.823 -0.246 0.000 1.001 27 V HN 0.126 7.998 8.190 -0.530 0.000 0.431 28 F N 6.693 126.588 119.950 -0.091 0.000 2.493 28 F HA 0.313 4.751 4.527 -0.149 0.000 0.329 28 F C -1.084 174.728 175.800 0.019 0.000 1.126 28 F CA -1.512 56.425 58.000 -0.105 0.000 0.937 28 F CB 2.324 41.210 39.000 -0.190 0.000 1.146 28 F HN 0.534 8.836 8.300 0.004 0.000 0.442 29 E N 4.143 124.430 120.200 0.146 0.000 2.130 29 E HA 0.143 4.613 4.350 0.199 0.000 0.284 29 E C -1.730 175.004 176.600 0.225 0.000 1.018 29 E CA -0.291 56.209 56.400 0.167 0.000 0.817 29 E CB 1.256 31.001 29.700 0.075 0.000 1.078 29 E HN 0.624 9.020 8.360 0.061 0.000 0.396 30 A N 6.567 129.608 122.820 0.368 0.000 2.357 30 A HA 0.766 5.399 4.320 0.255 -0.160 0.295 30 A C -1.871 175.891 177.584 0.297 0.000 1.121 30 A CA -1.684 50.562 52.037 0.348 0.000 0.742 30 A CB 3.180 22.413 19.000 0.387 0.000 1.181 30 A HN 0.921 9.234 8.150 0.442 0.102 0.454 31 E N 5.085 125.400 120.200 0.193 0.000 2.179 31 E HA 0.660 5.205 4.350 0.146 -0.107 0.275 31 E C 0.193 176.748 176.600 -0.074 0.000 0.945 31 E CA -1.619 54.840 56.400 0.098 0.000 0.792 31 E CB 3.629 33.379 29.700 0.084 0.000 1.125 31 E HN 0.661 9.037 8.360 0.206 0.107 0.397 32 T N 1.798 116.243 114.554 -0.181 0.000 2.902 32 T HA 0.183 4.188 4.350 -0.740 -0.100 0.280 32 T C -0.182 174.413 174.700 -0.175 0.000 0.992 32 T CA -1.620 60.239 62.100 -0.402 0.000 1.015 32 T CB 1.587 70.200 68.868 -0.426 0.000 1.044 32 T HN 0.559 8.777 8.240 -0.036 0.000 0.520 33 E N 1.099 121.201 120.200 -0.163 0.000 2.489 33 E HA -0.136 4.193 4.350 -0.035 0.000 0.193 33 E C -1.109 175.460 176.600 -0.052 0.000 1.057 33 E CA 0.484 56.847 56.400 -0.061 0.000 0.866 33 E CB 0.633 30.319 29.700 -0.023 0.000 0.916 33 E HN 0.089 8.167 8.360 -0.246 0.134 0.500 34 R N -2.458 117.998 120.500 -0.074 0.000 2.643 34 R HA 0.113 4.437 4.340 -0.026 0.000 0.269 34 R C -2.562 173.718 176.300 -0.032 0.000 1.037 34 R CA -0.687 55.386 56.100 -0.044 0.000 0.894 34 R CB 3.563 33.838 30.300 -0.043 0.000 1.238 34 R HN -0.605 7.507 8.270 -0.120 0.087 0.459 35 A N 1.336 124.151 122.820 -0.007 0.000 2.282 35 A HA 0.220 4.560 4.320 0.033 0.000 0.319 35 A C 0.392 177.986 177.584 0.016 0.000 1.121 35 A CA -0.870 51.175 52.037 0.015 0.000 0.836 35 A CB 0.765 19.774 19.000 0.014 0.000 1.146 35 A HN 0.140 8.286 8.150 -0.008 0.000 0.494 36 G N 0.789 109.610 108.800 0.035 0.000 2.308 36 G HA2 -0.316 3.666 3.960 0.035 0.000 0.221 36 G HA3 -0.316 3.655 3.960 0.018 0.000 0.221 36 G C -0.773 174.147 174.900 0.035 0.000 1.032 36 G CA -0.044 45.075 45.100 0.031 0.000 0.623 36 G HN 0.681 9.004 8.290 0.056 0.000 0.506 37 V N -2.267 117.657 119.914 0.018 0.000 2.715 37 V HA 0.011 4.131 4.120 0.001 0.000 0.299 37 V C -0.541 175.561 176.094 0.014 0.000 1.054 37 V CA -0.311 61.986 62.300 -0.005 0.000 1.077 37 V CB 0.586 32.375 31.823 -0.057 0.000 0.972 37 V HN -0.640 7.463 8.190 0.008 0.092 0.484 38 K N 6.157 126.567 120.400 0.016 0.000 2.263 38 K HA 0.011 4.418 4.320 0.144 0.000 0.282 38 K C -0.495 176.084 176.600 -0.034 0.000 1.089 38 K CA -0.758 55.562 56.287 0.054 0.000 0.907 38 K CB -0.049 32.496 32.500 0.075 0.000 1.148 38 K HN -0.008 8.247 8.250 0.008 0.000 0.470 39 V N 7.159 126.958 119.914 -0.191 0.000 2.421 39 V HA -0.245 3.852 4.120 -0.233 -0.117 0.271 39 V C -0.321 175.791 176.094 0.031 0.000 1.031 39 V CA 0.970 63.112 62.300 -0.262 0.000 1.032 39 V CB 0.214 31.643 31.823 -0.657 0.000 1.009 39 V HN -0.135 7.883 8.190 -0.287 0.000 0.477 40 R N 6.398 126.893 120.500 -0.009 0.000 2.297 40 R HA 0.271 4.764 4.340 0.255 0.000 0.308 40 R C -1.233 175.085 176.300 0.030 0.000 1.029 40 R CA -1.139 55.024 56.100 0.105 0.000 0.929 40 R CB 0.992 31.318 30.300 0.043 0.000 1.046 40 R HN 0.259 8.487 8.270 -0.069 0.000 0.461 41 W N 1.892 123.207 121.300 0.024 0.000 2.639 41 W HA 0.454 5.146 4.660 0.053 0.000 0.347 41 W C -0.880 175.605 176.519 -0.058 0.000 1.067 41 W CA -1.279 56.083 57.345 0.028 0.000 1.218 41 W CB 2.426 31.940 29.460 0.089 0.000 1.393 41 W HN 0.399 8.883 8.180 0.506 0.000 0.557 42 Q N -0.724 119.138 119.800 0.103 0.000 2.377 42 Q HA 0.344 4.746 4.340 -0.079 -0.110 0.279 42 Q C -2.297 173.566 176.000 -0.228 0.000 1.049 42 Q CA -0.589 55.171 55.803 -0.071 0.000 0.825 42 Q CB 4.653 33.335 28.738 -0.093 0.000 1.401 42 Q HN 1.058 9.401 8.270 0.121 0.000 0.404 43 R N 3.815 124.124 120.500 -0.319 0.000 2.875 43 R HA 0.397 4.199 4.340 -0.896 0.000 0.251 43 R C -0.388 175.703 176.300 -0.348 0.000 1.123 43 R CA -2.582 53.193 56.100 -0.541 0.000 1.064 43 R CB 3.597 33.613 30.300 -0.473 0.000 1.205 43 R HN 0.582 8.710 8.270 -0.236 0.000 0.503 44 G N -0.982 107.611 108.800 -0.346 0.000 2.778 44 G HA2 -0.104 3.745 3.960 -0.184 0.000 0.287 44 G HA3 -0.104 3.751 3.960 -0.174 0.000 0.287 44 G C -0.420 174.404 174.900 -0.126 0.000 0.747 44 G CA 0.634 45.615 45.100 -0.199 0.000 1.961 44 G HN 0.590 8.598 8.290 -0.469 0.000 0.539 45 G N 4.278 113.012 108.800 -0.110 0.000 3.709 45 G HA2 -0.114 3.811 3.960 -0.059 0.000 0.196 45 G HA3 -0.114 3.812 3.960 -0.056 0.000 0.196 45 G C -1.506 173.356 174.900 -0.064 0.000 1.177 45 G CA 0.184 45.242 45.100 -0.070 0.000 0.906 45 G HN -0.075 8.118 8.290 -0.127 0.021 0.416 46 S N 0.128 115.781 115.700 -0.079 0.000 2.618 46 S HA 0.145 4.580 4.470 -0.058 0.000 0.277 46 S C -1.617 172.923 174.600 -0.100 0.000 1.138 46 S CA -1.336 56.823 58.200 -0.068 0.000 0.844 46 S CB 1.508 64.686 63.200 -0.038 0.000 1.127 46 S HN -0.489 7.760 8.310 -0.102 0.000 0.474 47 D N 0.752 121.103 120.400 -0.082 0.000 2.344 47 D HA -0.022 4.563 4.640 -0.091 0.000 0.244 47 D C -0.731 175.487 176.300 -0.137 0.000 1.134 47 D CA 0.467 54.416 54.000 -0.086 0.000 0.930 47 D CB 1.197 41.970 40.800 -0.046 0.000 1.175 47 D HN -0.017 8.317 8.370 -0.060 0.000 0.437 48 I N 1.493 121.984 120.570 -0.132 0.000 2.562 48 I HA 0.152 4.057 4.170 -0.442 0.000 0.301 48 I C -1.663 174.394 176.117 -0.101 0.000 1.003 48 I CA -0.437 60.705 61.300 -0.264 0.000 1.127 48 I CB 2.037 39.855 38.000 -0.302 0.000 1.304 48 I HN 0.443 8.522 8.210 -0.049 0.102 0.446 49 S N 1.762 117.380 115.700 -0.136 0.000 2.587 49 S HA 0.239 4.720 4.470 0.018 0.000 0.269 49 S C -1.639 172.960 174.600 -0.002 0.000 1.154 49 S CA -0.444 57.743 58.200 -0.022 0.000 0.824 49 S CB 3.665 66.869 63.200 0.007 0.000 1.118 49 S HN 0.060 8.215 8.310 -0.257 0.000 0.462 50 A N 2.164 124.997 122.820 0.022 0.000 2.618 50 A HA -0.036 4.307 4.320 0.038 0.000 0.293 50 A C -0.559 177.056 177.584 0.051 0.000 1.413 50 A CA 0.858 52.916 52.037 0.034 0.000 1.074 50 A CB -1.550 17.465 19.000 0.025 0.000 1.087 50 A HN 0.373 8.541 8.150 0.030 0.000 0.553 51 S N 2.187 117.937 115.700 0.083 0.000 2.661 51 S HA 0.068 4.573 4.470 0.059 0.000 0.268 51 S C -2.054 172.612 174.600 0.110 0.000 1.162 51 S CA -1.516 56.733 58.200 0.082 0.000 0.817 51 S CB 1.610 64.854 63.200 0.074 0.000 1.141 51 S HN -0.282 8.100 8.310 0.119 0.000 0.477 52 N N 1.926 120.676 118.700 0.083 0.000 2.345 52 N HA -0.275 4.495 4.740 0.050 0.000 0.243 52 N C 0.879 176.447 175.510 0.097 0.000 1.246 52 N CA 1.738 54.829 53.050 0.069 0.000 0.863 52 N CB 0.139 38.655 38.487 0.047 0.000 1.096 52 N HN 0.215 8.635 8.380 0.066 0.000 0.446 53 K N -2.563 117.855 120.400 0.031 0.000 3.547 53 K HA -0.306 3.953 4.320 -0.102 0.000 0.309 53 K C -2.145 174.326 176.600 -0.216 0.000 1.324 53 K CA 1.753 58.004 56.287 -0.060 0.000 0.988 53 K CB -0.386 32.115 32.500 0.001 0.000 1.261 53 K HN 0.353 8.610 8.250 0.012 0.000 0.444 54 Y N -4.627 115.691 120.300 0.030 0.000 2.744 54 Y HA 0.206 4.785 4.550 0.048 0.000 0.330 54 Y C -1.700 174.202 175.900 0.005 0.000 1.263 54 Y CA -0.369 57.751 58.100 0.033 0.000 1.065 54 Y CB 4.472 42.960 38.460 0.045 0.000 1.306 54 Y HN -0.440 7.820 8.280 0.134 0.101 0.459 55 G N -1.724 107.202 108.800 0.210 0.000 2.750 55 G HA2 0.164 4.160 3.960 0.058 0.000 0.298 55 G HA3 0.164 4.147 3.960 0.037 0.000 0.298 55 G C -3.172 171.719 174.900 -0.015 0.000 1.412 55 G CA 0.426 45.566 45.100 0.066 0.000 1.078 55 G HN -0.161 8.325 8.290 0.327 0.000 0.573 56 L N 3.329 124.522 121.223 -0.050 0.000 2.349 56 L HA 0.498 4.830 4.340 -0.229 -0.129 0.278 56 L C -0.973 175.851 176.870 -0.076 0.000 0.996 56 L CA -0.446 54.318 54.840 -0.126 0.000 0.825 56 L CB 3.223 45.215 42.059 -0.112 0.000 1.243 56 L HN 0.257 8.478 8.230 -0.016 0.000 0.412 57 A N 7.354 130.118 122.820 -0.094 0.000 2.328 57 A HA 0.532 4.815 4.320 -0.062 0.000 0.318 57 A C -1.797 175.720 177.584 -0.111 0.000 1.347 57 A CA -1.067 50.925 52.037 -0.076 0.000 0.842 57 A CB 1.201 20.163 19.000 -0.064 0.000 1.148 57 A HN 0.782 8.851 8.150 -0.134 0.000 0.499 58 T N 4.821 119.281 114.554 -0.157 0.000 2.859 58 T HA 0.546 4.753 4.350 -0.537 -0.179 0.281 58 T C -0.339 174.214 174.700 -0.246 0.000 1.005 58 T CA -1.071 60.802 62.100 -0.378 0.000 1.025 58 T CB 1.081 69.670 68.868 -0.465 0.000 0.977 58 T HN 0.366 8.545 8.240 -0.102 0.000 0.458 59 E N 8.646 128.691 120.200 -0.259 0.000 2.759 59 E HA 0.190 4.480 4.350 -0.100 0.000 0.318 59 E C -0.307 176.239 176.600 -0.091 0.000 1.093 59 E CA 0.036 56.361 56.400 -0.126 0.000 0.762 59 E CB 1.317 30.970 29.700 -0.079 0.000 1.543 59 E HN 0.476 8.611 8.360 -0.376 0.000 0.381 60 G N 7.612 116.373 108.800 -0.064 0.000 2.950 60 G HA2 -0.407 3.551 3.960 -0.002 0.000 0.299 60 G HA3 -0.407 3.545 3.960 -0.013 0.000 0.299 60 G C 0.311 175.224 174.900 0.021 0.000 1.310 60 G CA 1.557 46.648 45.100 -0.015 0.000 0.994 60 G HN 0.554 8.803 8.290 -0.068 0.000 0.575 61 T N 5.249 119.819 114.554 0.027 0.000 3.174 61 T HA 0.266 4.678 4.350 0.102 0.000 0.269 61 T C -0.961 173.804 174.700 0.108 0.000 1.017 61 T CA -0.611 61.529 62.100 0.066 0.000 0.899 61 T CB 0.222 69.105 68.868 0.024 0.000 1.077 61 T HN -0.155 8.090 8.240 0.009 0.000 0.552 62 R N 0.824 121.364 120.500 0.067 0.000 2.637 62 R HA 0.337 4.775 4.340 0.164 0.000 0.291 62 R C -1.852 174.453 176.300 0.008 0.000 0.963 62 R CA -0.830 55.324 56.100 0.090 0.000 0.901 62 R CB 3.480 33.796 30.300 0.026 0.000 1.160 62 R HN -0.765 7.419 8.270 -0.018 0.075 0.457 63 H N 3.187 122.361 119.070 0.173 0.000 3.108 63 H HA 0.522 5.344 4.556 0.179 -0.158 0.329 63 H C -0.939 174.576 175.328 0.312 0.000 0.978 63 H CA -0.288 55.930 56.048 0.282 0.000 1.413 63 H CB 3.245 33.306 29.762 0.498 0.000 1.670 63 H HN 0.761 9.248 8.280 0.344 0.000 0.512 64 T N 6.609 121.249 114.554 0.144 0.000 2.772 64 T HA 0.604 5.261 4.350 0.136 -0.226 0.288 64 T C -1.704 172.861 174.700 -0.225 0.000 0.994 64 T CA -0.788 61.325 62.100 0.022 0.000 0.951 64 T CB 1.210 70.077 68.868 -0.001 0.000 0.933 64 T HN 0.892 9.053 8.240 0.046 0.106 0.447 65 L N 9.571 130.530 121.223 -0.439 0.000 2.255 65 L HA 0.441 4.584 4.340 -0.549 -0.132 0.289 65 L C -1.553 175.287 176.870 -0.050 0.000 1.046 65 L CA -1.262 53.263 54.840 -0.525 0.000 0.816 65 L CB 1.615 43.033 42.059 -1.068 0.000 1.197 65 L HN 0.555 8.622 8.230 -0.272 0.000 0.427 66 T N 10.529 125.060 114.554 -0.038 0.000 2.767 66 T HA 0.188 4.620 4.350 -0.055 -0.115 0.288 66 T C -1.805 172.950 174.700 0.092 0.000 0.963 66 T CA 0.767 62.864 62.100 -0.005 0.000 1.019 66 T CB 0.717 69.561 68.868 -0.039 0.000 0.923 66 T HN 0.864 8.957 8.240 -0.082 0.098 0.468 67 V N 6.495 126.453 119.914 0.074 0.000 2.419 67 V HA 0.368 4.455 4.120 -0.054 0.000 0.287 67 V C -0.344 175.719 176.094 -0.052 0.000 1.017 67 V CA -1.601 60.724 62.300 0.041 0.000 0.844 67 V CB 0.871 32.860 31.823 0.276 0.000 1.011 67 V HN 1.011 9.089 8.190 -0.005 0.109 0.429 68 R N 6.484 126.921 120.500 -0.106 0.000 2.223 68 R HA -0.011 4.289 4.340 -0.066 0.000 0.198 68 R C 0.682 176.926 176.300 -0.093 0.000 0.984 68 R CA 2.310 58.360 56.100 -0.084 0.000 1.018 68 R CB 0.256 30.513 30.300 -0.072 0.000 0.945 68 R HN 0.415 8.602 8.270 -0.138 0.000 0.479 69 E N -1.967 118.136 120.200 -0.162 0.000 2.511 69 E HA -0.218 4.076 4.350 -0.092 0.000 0.196 69 E C -0.744 175.809 176.600 -0.079 0.000 1.066 69 E CA 0.430 56.745 56.400 -0.141 0.000 0.871 69 E CB -0.163 29.401 29.700 -0.226 0.000 0.863 69 E HN -0.181 8.030 8.360 -0.249 0.000 0.520 70 V N -2.419 117.471 119.914 -0.040 0.000 2.644 70 V HA -0.305 4.218 4.120 0.096 -0.346 0.305 70 V C -0.686 175.435 176.094 0.045 0.000 1.053 70 V CA 0.972 63.307 62.300 0.058 0.000 1.186 70 V CB 0.590 32.483 31.823 0.117 0.000 0.895 70 V HN -0.762 7.309 8.190 -0.063 0.081 0.490 71 G N 5.888 114.726 108.800 0.063 0.000 3.058 71 G HA2 0.521 4.503 3.960 0.037 0.000 0.282 71 G HA3 0.521 4.501 3.960 0.033 0.000 0.282 71 G C -1.836 173.100 174.900 0.059 0.000 1.248 71 G CA 0.166 45.294 45.100 0.047 0.000 0.822 71 G HN -0.460 8.139 8.290 0.089 -0.256 0.579 72 P HA -0.064 4.386 4.420 0.049 0.000 0.226 72 P C 0.438 177.766 177.300 0.047 0.000 1.153 72 P CA 1.538 64.664 63.100 0.044 0.000 0.777 72 P CB -0.012 31.707 31.700 0.031 0.000 0.794 73 A N -3.469 119.378 122.820 0.046 0.000 2.195 73 A HA -0.008 4.333 4.320 0.035 0.000 0.210 73 A C -0.310 177.307 177.584 0.055 0.000 1.165 73 A CA 0.486 52.548 52.037 0.041 0.000 0.806 73 A CB -0.310 18.709 19.000 0.032 0.000 0.847 73 A HN 0.207 8.333 8.150 0.045 0.052 0.482 74 D N -1.617 118.835 120.400 0.086 0.000 2.349 74 D HA -0.008 4.689 4.640 0.096 0.000 0.224 74 D C -0.141 176.248 176.300 0.149 0.000 1.029 74 D CA 1.052 55.131 54.000 0.132 0.000 0.879 74 D CB 0.098 41.024 40.800 0.211 0.000 0.906 74 D HN -0.557 7.691 8.370 0.086 0.173 0.528 75 Q N 0.467 120.331 119.800 0.107 0.000 3.141 75 Q HA -0.045 4.590 4.340 0.140 -0.211 0.304 75 Q C -0.016 176.027 176.000 0.072 0.000 1.305 75 Q CA -0.116 55.748 55.803 0.102 0.000 0.929 75 Q CB -1.505 27.279 28.738 0.076 0.000 1.701 75 Q HN -0.412 7.820 8.270 0.084 0.089 0.483 76 G N 0.976 109.817 108.800 0.068 0.000 3.387 76 G HA2 0.281 4.249 3.960 0.014 0.000 0.194 76 G HA3 0.281 4.228 3.960 -0.021 0.000 0.194 76 G C -1.967 172.938 174.900 0.008 0.000 1.417 76 G CA -0.288 44.821 45.100 0.014 0.000 0.777 76 G HN 0.027 8.301 8.290 0.105 0.079 0.721 77 S N 0.345 116.004 115.700 -0.068 0.000 2.647 77 S HA 0.188 4.632 4.470 -0.043 0.000 0.300 77 S C -1.582 172.873 174.600 -0.241 0.000 1.129 77 S CA -0.723 57.415 58.200 -0.103 0.000 1.029 77 S CB 1.880 65.018 63.200 -0.103 0.000 1.007 77 S HN -0.225 8.021 8.310 -0.107 0.000 0.484 78 Y N 5.028 125.062 120.300 -0.443 0.000 2.313 78 Y HA -0.039 4.223 4.550 -0.480 0.000 0.332 78 Y C -1.576 173.830 175.900 -0.823 0.000 1.071 78 Y CA 1.041 58.686 58.100 -0.759 0.000 1.169 78 Y CB 2.149 39.740 38.460 -1.447 0.000 1.192 78 Y HN 0.565 8.746 8.280 -0.165 0.000 0.487 79 A N 3.831 126.383 122.820 -0.446 0.000 2.365 79 A HA 0.432 4.537 4.320 -0.359 0.000 0.318 79 A C -3.019 174.414 177.584 -0.250 0.000 1.091 79 A CA -1.729 50.111 52.037 -0.329 0.000 0.763 79 A CB 3.541 22.403 19.000 -0.230 0.000 1.248 79 A HN 0.980 8.888 8.150 -0.404 0.000 0.442 80 V N 3.039 122.790 119.914 -0.271 0.000 2.655 80 V HA 0.763 4.823 4.120 -0.331 -0.139 0.301 80 V C -2.809 173.125 176.094 -0.266 0.000 1.082 80 V CA -1.848 60.237 62.300 -0.359 0.000 0.899 80 V CB 2.728 34.170 31.823 -0.635 0.000 1.014 80 V HN 0.655 8.683 8.190 -0.271 0.000 0.429 81 I N 8.257 128.721 120.570 -0.177 0.000 2.603 81 I HA 0.459 4.726 4.170 0.000 -0.097 0.300 81 I C -2.449 173.679 176.117 0.018 0.000 1.017 81 I CA -1.839 59.439 61.300 -0.036 0.000 1.098 81 I CB 4.153 42.124 38.000 -0.048 0.000 1.279 81 I HN 0.766 8.852 8.210 -0.206 0.000 0.437 82 A N 3.285 126.188 122.820 0.139 0.000 3.030 82 A HA 0.584 4.825 4.320 -0.132 0.000 0.335 82 A C -0.148 177.410 177.584 -0.043 0.000 1.089 82 A CA -1.296 50.703 52.037 -0.064 0.000 0.807 82 A CB 0.322 19.068 19.000 -0.423 0.000 1.099 82 A HN 0.368 8.686 8.150 0.280 0.000 0.474 83 G N 3.246 112.029 108.800 -0.029 0.000 4.886 83 G HA2 -0.424 3.525 3.960 -0.018 0.000 0.305 83 G HA3 -0.424 3.518 3.960 -0.029 0.000 0.305 83 G C 0.335 175.236 174.900 0.002 0.000 1.483 83 G CA 1.808 46.898 45.100 -0.018 0.000 1.029 83 G HN 0.325 8.596 8.290 -0.031 0.000 0.746 84 S N 3.195 118.904 115.700 0.014 0.000 2.517 84 S HA 0.034 4.510 4.470 0.009 0.000 0.228 84 S C 0.866 175.492 174.600 0.042 0.000 1.060 84 S CA 0.250 58.462 58.200 0.020 0.000 0.937 84 S CB 1.270 64.479 63.200 0.015 0.000 0.840 84 S HN -0.088 8.228 8.310 0.011 0.000 0.546 85 S N 3.214 118.971 115.700 0.094 0.000 2.549 85 S HA -0.095 4.415 4.470 0.065 0.000 0.283 85 S C -1.785 172.885 174.600 0.116 0.000 1.320 85 S CA 0.780 59.063 58.200 0.138 0.000 1.058 85 S CB 0.623 64.009 63.200 0.310 0.000 0.882 85 S HN 0.114 8.479 8.310 0.092 0.000 0.498 86 K N 7.647 128.023 120.400 -0.040 0.000 2.463 86 K HA 0.320 4.570 4.320 -0.117 0.000 0.255 86 K C -1.575 174.863 176.600 -0.269 0.000 0.942 86 K CA -1.073 55.134 56.287 -0.134 0.000 0.814 86 K CB 2.669 35.115 32.500 -0.090 0.000 1.122 86 K HN 0.147 8.368 8.250 -0.050 0.000 0.425 87 V N 5.842 125.505 119.914 -0.419 0.000 2.925 87 V HA 0.456 4.408 4.120 -0.281 0.000 0.311 87 V C -2.783 173.150 176.094 -0.268 0.000 1.104 87 V CA -2.314 59.746 62.300 -0.400 0.000 0.954 87 V CB 3.396 34.826 31.823 -0.655 0.000 1.022 87 V HN 0.937 8.864 8.190 -0.438 0.000 0.427 88 K N 4.170 124.469 120.400 -0.168 0.000 2.422 88 K HA 0.314 4.510 4.320 -0.284 -0.047 0.251 88 K C -1.571 174.998 176.600 -0.051 0.000 0.933 88 K CA -1.328 54.847 56.287 -0.186 0.000 0.798 88 K CB 2.997 35.375 32.500 -0.203 0.000 1.238 88 K HN -0.202 7.962 8.250 -0.144 0.000 0.428 89 F N -1.026 118.889 119.950 -0.058 0.000 2.579 89 F HA 0.384 4.896 4.527 -0.024 0.000 0.324 89 F C -1.932 173.891 175.800 0.040 0.000 1.058 89 F CA -2.148 55.839 58.000 -0.021 0.000 0.944 89 F CB 2.659 41.641 39.000 -0.031 0.000 1.245 89 F HN 0.535 8.175 8.300 -0.952 0.088 0.477 90 D N 0.513 121.045 120.400 0.219 0.000 2.177 90 D HA 0.153 4.855 4.640 0.104 0.000 0.247 90 D C -1.279 175.187 176.300 0.276 0.000 1.063 90 D CA -0.257 53.844 54.000 0.169 0.000 0.867 90 D CB 2.096 42.964 40.800 0.114 0.000 1.168 90 D HN 0.075 8.597 8.370 0.252 0.000 0.445 91 L N 3.446 124.839 121.223 0.283 0.000 2.301 91 L HA 0.309 4.995 4.340 0.360 -0.130 0.278 91 L C -1.970 175.037 176.870 0.229 0.000 1.022 91 L CA -1.456 53.585 54.840 0.334 0.000 0.854 91 L CB 0.834 43.173 42.059 0.466 0.000 1.226 91 L HN -0.081 8.293 8.230 0.241 0.000 0.429 92 K N 7.815 128.322 120.400 0.178 0.000 2.284 92 K HA 0.153 4.541 4.320 0.113 0.000 0.287 92 K C -1.221 175.445 176.600 0.109 0.000 1.081 92 K CA -0.807 55.554 56.287 0.122 0.000 0.910 92 K CB 0.184 32.740 32.500 0.093 0.000 1.088 92 K HN -0.227 8.134 8.250 0.185 0.000 0.478 93 V N 4.953 124.928 119.914 0.102 0.000 2.583 93 V HA 0.084 4.463 4.120 0.087 -0.208 0.287 93 V C 0.154 176.282 176.094 0.057 0.000 1.051 93 V CA -0.389 61.961 62.300 0.083 0.000 1.010 93 V CB 0.766 32.639 31.823 0.084 0.000 0.988 93 V HN 0.111 8.362 8.190 0.102 0.000 0.478 94 I N 7.396 127.992 120.570 0.044 0.000 2.440 94 I HA 0.103 4.292 4.170 0.032 0.000 0.294 94 I C -0.589 175.543 176.117 0.026 0.000 0.995 94 I CA -0.529 60.789 61.300 0.031 0.000 1.306 94 I CB 1.231 39.244 38.000 0.022 0.000 1.407 94 I HN 0.269 8.372 8.210 0.044 0.134 0.501 95 E N 0.000 120.213 120.200 0.021 0.000 2.725 95 E HA 0.000 4.361 4.350 0.018 0.000 0.291 95 E CA 0.000 56.411 56.400 0.018 0.000 0.976 95 E CB 0.000 29.711 29.700 0.019 0.000 0.812 95 E HN 0.000 8.373 8.360 0.021 0.000 0.440