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 1p57_1_A DATA FIRST_RESID 5 DATA SEQUENCE PLYPVQVSSA DARLMVFDKT EGTWRLLcSS RSNARVAGLS cEEMGFLRAL DATA SEQUENCE THSELDVRTA GAAGTSGFFc VDEGRLPHTQ RLLEVISVcD cPRGRFLAAI DATA SEQUENCE cQDCGRRKLP 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 5 P HA 0.000 4.414 4.420 -0.010 0.000 0.216 5 P C 0.000 177.319 177.300 0.031 0.000 1.155 5 P CA 0.000 63.104 63.100 0.007 0.000 0.800 5 P CB 0.000 31.710 31.700 0.016 0.000 0.726 6 L N 0.353 121.592 121.223 0.026 0.000 2.467 6 L HA 0.022 4.419 4.340 0.095 0.000 0.270 6 L C 0.320 177.264 176.870 0.123 0.000 1.205 6 L CA -0.089 54.803 54.840 0.087 0.000 0.828 6 L CB 0.458 42.588 42.059 0.119 0.000 1.101 6 L HN -0.403 7.827 8.230 -0.000 0.000 0.479 7 Y N 3.438 123.785 120.300 0.078 0.000 2.309 7 Y HA 0.105 4.688 4.550 0.056 0.000 0.327 7 Y C -0.640 175.387 175.900 0.212 0.000 1.172 7 Y CA -1.701 56.456 58.100 0.095 0.000 1.280 7 Y CB 0.591 39.101 38.460 0.083 0.000 1.234 7 Y HN -0.301 8.146 8.280 0.279 0.000 0.512 8 P HA -0.082 4.371 4.420 0.055 0.000 0.225 8 P C -1.880 175.584 177.300 0.272 0.000 1.148 8 P CA 1.263 64.337 63.100 -0.043 0.000 0.779 8 P CB 0.591 32.164 31.700 -0.213 0.000 0.780 9 V N -1.777 118.303 119.914 0.277 0.000 2.448 9 V HA 0.486 5.018 4.120 0.403 -0.171 0.295 9 V C -0.980 175.372 176.094 0.431 0.000 1.025 9 V CA -1.101 61.442 62.300 0.406 0.000 0.859 9 V CB 2.092 34.142 31.823 0.379 0.000 0.988 9 V HN -0.674 7.540 8.190 0.134 0.056 0.431 10 Q N 5.080 125.060 119.800 0.299 0.000 2.451 10 Q HA 0.400 4.839 4.340 0.166 0.000 0.281 10 Q C -2.192 173.863 176.000 0.091 0.000 1.099 10 Q CA -2.245 53.635 55.803 0.127 0.000 0.806 10 Q CB 4.728 33.393 28.738 -0.122 0.000 1.419 10 Q HN 0.583 9.051 8.270 0.331 0.000 0.427 11 V N 0.750 120.689 119.914 0.041 0.000 2.709 11 V HA 0.618 4.943 4.120 0.036 -0.184 0.308 11 V C -1.381 174.703 176.094 -0.017 0.000 1.062 11 V CA -2.763 59.543 62.300 0.009 0.000 0.901 11 V CB 3.711 35.502 31.823 -0.055 0.000 1.003 11 V HN 0.202 8.417 8.190 0.042 0.000 0.425 12 S N 5.796 121.491 115.700 -0.008 0.000 2.565 12 S HA 0.175 4.622 4.470 -0.038 0.000 0.276 12 S C 1.110 175.701 174.600 -0.016 0.000 1.326 12 S CA -0.326 57.864 58.200 -0.016 0.000 1.045 12 S CB 1.086 64.291 63.200 0.008 0.000 0.918 12 S HN 0.295 8.616 8.310 0.017 0.000 0.505 13 S N 7.337 123.026 115.700 -0.018 0.000 2.528 13 S HA 0.031 4.490 4.470 -0.019 0.000 0.219 13 S C 0.560 175.155 174.600 -0.008 0.000 0.985 13 S CA 1.496 59.688 58.200 -0.014 0.000 0.914 13 S CB 0.101 63.295 63.200 -0.009 0.000 0.776 13 S HN 0.360 8.656 8.310 -0.024 0.000 0.526 14 A N 2.704 125.522 122.820 -0.003 0.000 1.878 14 A HA -0.024 4.296 4.320 0.001 0.000 0.213 14 A C 0.458 178.049 177.584 0.011 0.000 1.192 14 A CA 1.664 53.704 52.037 0.004 0.000 0.619 14 A CB 0.580 19.585 19.000 0.008 0.000 0.837 14 A HN -0.130 7.968 8.150 -0.005 0.049 0.446 15 D N -5.917 114.496 120.400 0.022 0.000 2.594 15 D HA 0.029 4.677 4.640 0.013 0.000 0.256 15 D C -0.454 175.866 176.300 0.032 0.000 1.393 15 D CA -0.854 53.163 54.000 0.028 0.000 0.797 15 D CB 0.102 40.932 40.800 0.051 0.000 1.110 15 D HN -0.574 7.810 8.370 0.024 0.000 0.495 16 A N -2.236 120.596 122.820 0.020 0.000 2.816 16 A HA -0.500 3.962 4.320 -0.010 -0.148 0.270 16 A C -0.814 176.806 177.584 0.061 0.000 1.413 16 A CA 1.330 53.375 52.037 0.013 0.000 0.866 16 A CB -1.767 17.228 19.000 -0.008 0.000 1.032 16 A HN -0.196 7.959 8.150 0.009 0.000 0.642 17 R N -3.744 116.826 120.500 0.115 0.000 2.594 17 R HA 0.064 4.673 4.340 0.232 -0.129 0.272 17 R C -0.436 175.958 176.300 0.156 0.000 1.074 17 R CA -0.649 55.582 56.100 0.218 0.000 1.105 17 R CB 0.810 31.343 30.300 0.388 0.000 1.008 17 R HN -0.665 7.846 8.270 0.105 -0.179 0.472 18 L N 2.121 123.458 121.223 0.190 0.000 2.350 18 L HA 0.466 5.023 4.340 0.125 -0.142 0.275 18 L C -0.672 176.305 176.870 0.179 0.000 1.099 18 L CA -0.651 54.285 54.840 0.161 0.000 0.808 18 L CB 1.453 43.609 42.059 0.163 0.000 1.149 18 L HN -0.219 8.162 8.230 0.252 0.000 0.442 19 M N 0.994 120.715 119.600 0.202 0.000 2.327 19 M HA 0.659 5.493 4.480 0.261 -0.198 0.298 19 M C -1.709 174.872 176.300 0.470 0.000 1.065 19 M CA -0.719 54.762 55.300 0.302 0.000 0.916 19 M CB 3.914 36.655 32.600 0.236 0.000 1.630 19 M HN 0.632 9.037 8.290 0.192 0.000 0.442 20 V N 1.528 121.736 119.914 0.490 0.000 2.588 20 V HA 0.758 5.348 4.120 0.441 -0.206 0.304 20 V C -0.803 175.490 176.094 0.331 0.000 1.042 20 V CA -1.661 60.881 62.300 0.402 0.000 0.877 20 V CB 2.695 34.630 31.823 0.187 0.000 0.996 20 V HN 0.784 9.239 8.190 0.442 0.000 0.425 21 F N 7.888 127.728 119.950 -0.182 0.000 2.529 21 F HA 0.023 3.963 4.527 -1.216 -0.142 0.365 21 F C -0.720 174.943 175.800 -0.229 0.000 1.102 21 F CA 0.727 58.280 58.000 -0.746 0.000 1.271 21 F CB 1.557 39.941 39.000 -1.027 0.000 1.120 21 F HN 0.585 9.011 8.300 0.209 0.000 0.579 22 D N 7.508 127.301 120.400 -1.012 0.000 2.461 22 D HA 0.312 4.838 4.640 -0.189 0.000 0.240 22 D C -0.123 175.506 176.300 -1.118 0.000 1.094 22 D CA -1.757 51.876 54.000 -0.613 0.000 0.868 22 D CB 0.906 41.443 40.800 -0.438 0.000 1.062 22 D HN 0.615 8.110 8.370 -1.459 0.000 0.530 23 K N 5.247 125.175 120.400 -0.788 0.000 2.283 23 K HA -0.191 3.683 4.320 -0.744 0.000 0.202 23 K C 1.106 177.535 176.600 -0.285 0.000 1.048 23 K CA 2.368 58.357 56.287 -0.496 0.000 0.948 23 K CB -0.467 31.992 32.500 -0.068 0.000 0.742 23 K HN 0.452 8.433 8.250 -0.449 0.000 0.458 24 T N -4.857 109.551 114.554 -0.244 0.000 3.055 24 T HA -0.081 4.204 4.350 -0.108 0.000 0.265 24 T C 1.099 175.696 174.700 -0.172 0.000 1.111 24 T CA 1.810 63.817 62.100 -0.154 0.000 1.118 24 T CB 0.403 69.203 68.868 -0.114 0.000 0.909 24 T HN -0.180 8.112 8.240 -0.252 -0.203 0.501 25 E N -0.119 119.922 120.200 -0.264 0.000 2.399 25 E HA 0.014 4.274 4.350 -0.151 0.000 0.205 25 E C 0.678 177.150 176.600 -0.214 0.000 0.906 25 E CA -0.097 56.170 56.400 -0.222 0.000 0.998 25 E CB 1.394 30.946 29.700 -0.247 0.000 1.002 25 E HN -0.661 7.461 8.360 -0.373 0.015 0.501 26 G N 1.681 110.262 108.800 -0.364 0.000 2.149 26 G HA2 -0.377 3.560 3.960 -0.038 0.000 0.235 26 G HA3 -0.377 3.594 3.960 0.019 0.000 0.235 26 G C -1.016 173.811 174.900 -0.121 0.000 1.018 26 G CA 0.621 45.638 45.100 -0.139 0.000 0.728 26 G HN 0.376 8.307 8.290 -0.597 0.000 0.508 27 T N -4.306 109.997 114.554 -0.418 0.000 2.926 27 T HA 0.347 4.691 4.350 -0.009 0.000 0.289 27 T C -1.486 172.888 174.700 -0.543 0.000 1.054 27 T CA -2.488 59.456 62.100 -0.259 0.000 1.015 27 T CB 3.057 71.830 68.868 -0.158 0.000 1.167 27 T HN -0.812 7.023 8.240 -0.635 0.024 0.526 28 W N -1.649 119.660 121.300 0.013 0.000 2.512 28 W HA 0.431 5.322 4.660 0.126 -0.155 0.335 28 W C -0.749 175.722 176.519 -0.079 0.000 1.088 28 W CA -0.850 56.528 57.345 0.055 0.000 1.236 28 W CB 2.054 31.564 29.460 0.084 0.000 1.307 28 W HN 0.534 8.880 8.180 0.278 0.000 0.567 29 R N -2.388 118.172 120.500 0.101 0.000 2.854 29 R HA 0.432 4.710 4.340 -0.233 -0.077 0.271 29 R C -1.454 174.854 176.300 0.013 0.000 0.994 29 R CA -1.392 54.639 56.100 -0.113 0.000 0.945 29 R CB 4.310 34.384 30.300 -0.378 0.000 1.194 29 R HN 0.847 9.155 8.270 0.251 0.112 0.476 30 L N -0.681 120.420 121.223 -0.204 0.000 2.454 30 L HA 0.474 4.995 4.340 0.009 -0.175 0.256 30 L C -0.716 176.272 176.870 0.196 0.000 1.136 30 L CA -1.710 53.068 54.840 -0.104 0.000 0.804 30 L CB 1.898 43.644 42.059 -0.521 0.000 1.181 30 L HN 0.143 8.092 8.230 -0.469 0.000 0.469 31 L N -0.967 120.444 121.223 0.314 0.000 2.280 31 L HA 0.317 5.035 4.340 0.368 -0.157 0.287 31 L C -1.037 176.070 176.870 0.396 0.000 1.023 31 L CA -1.444 53.602 54.840 0.344 0.000 0.819 31 L CB 1.511 43.718 42.059 0.246 0.000 1.212 31 L HN 0.184 8.597 8.230 0.305 0.000 0.420 32 c N 6.717 125.542 118.600 0.375 0.000 2.634 32 c HA -0.061 4.809 4.570 0.296 -0.122 0.418 32 c C 0.263 174.449 174.090 0.160 0.000 1.373 32 c CA 0.205 56.678 56.329 0.240 0.000 1.756 32 c CB -1.060 41.501 42.510 0.083 0.000 2.589 32 c HN 0.504 8.957 8.230 0.373 0.000 0.602 33 S N 8.833 124.613 115.700 0.133 0.000 2.560 33 S HA -0.170 4.508 4.470 0.097 -0.150 0.284 33 S C -0.222 174.405 174.600 0.045 0.000 1.327 33 S CA 1.582 59.833 58.200 0.084 0.000 1.055 33 S CB 0.731 63.965 63.200 0.058 0.000 0.868 33 S HN 0.211 8.609 8.310 0.147 0.000 0.506 34 S N 5.034 120.755 115.700 0.036 0.000 2.705 34 S HA 0.303 4.781 4.470 0.013 0.000 0.280 34 S C 0.266 174.875 174.600 0.014 0.000 1.174 34 S CA -0.871 57.340 58.200 0.019 0.000 0.823 34 S CB 2.766 65.977 63.200 0.018 0.000 1.162 34 S HN 0.294 8.962 8.310 0.039 -0.335 0.487 35 R N -0.566 119.938 120.500 0.007 0.000 2.237 35 R HA -0.160 4.189 4.340 0.015 0.000 0.219 35 R C 0.780 177.078 176.300 -0.002 0.000 1.080 35 R CA 2.592 58.696 56.100 0.007 0.000 0.995 35 R CB 0.031 30.332 30.300 0.003 0.000 0.875 35 R HN 0.640 8.913 8.270 0.005 0.000 0.462 36 S N -2.099 113.593 115.700 -0.012 0.000 2.679 36 S HA 0.121 4.574 4.470 -0.030 0.000 0.233 36 S C 0.400 174.961 174.600 -0.065 0.000 0.951 36 S CA -0.862 57.319 58.200 -0.031 0.000 0.973 36 S CB -0.851 62.332 63.200 -0.029 0.000 0.778 36 S HN -0.428 7.953 8.310 -0.007 -0.075 0.477 37 N N 3.747 122.404 118.700 -0.070 0.000 2.091 37 N HA -0.459 4.220 4.740 -0.103 0.000 0.193 37 N C 1.468 176.735 175.510 -0.405 0.000 1.021 37 N CA 3.664 56.617 53.050 -0.162 0.000 0.862 37 N CB -0.606 37.832 38.487 -0.082 0.000 1.018 37 N HN -0.530 7.736 8.380 -0.029 0.096 0.429 38 A N -1.130 121.445 122.820 -0.408 0.000 1.908 38 A HA -0.266 3.567 4.320 -0.812 0.000 0.218 38 A C 2.287 179.754 177.584 -0.196 0.000 1.181 38 A CA 2.893 54.688 52.037 -0.403 0.000 0.627 38 A CB -0.576 18.367 19.000 -0.095 0.000 0.818 38 A HN 0.320 8.329 8.150 -0.218 0.010 0.445 39 R N -1.451 118.978 120.500 -0.118 0.000 2.090 39 R HA -0.136 4.177 4.340 -0.045 0.000 0.228 39 R C 2.302 178.567 176.300 -0.058 0.000 1.110 39 R CA 1.766 57.829 56.100 -0.062 0.000 0.973 39 R CB -0.516 29.760 30.300 -0.040 0.000 0.869 39 R HN -0.578 7.624 8.270 -0.113 0.000 0.440 40 V N 0.382 120.252 119.914 -0.074 0.000 2.427 40 V HA -0.454 3.655 4.120 -0.019 0.000 0.248 40 V C 1.515 177.587 176.094 -0.037 0.000 1.051 40 V CA 4.334 66.610 62.300 -0.040 0.000 1.048 40 V CB -0.434 31.372 31.823 -0.028 0.000 0.666 40 V HN -0.035 8.020 8.190 -0.098 0.076 0.456 41 A N -0.034 122.730 122.820 -0.094 0.000 1.877 41 A HA -0.347 3.965 4.320 -0.014 0.000 0.216 41 A C 1.707 179.281 177.584 -0.017 0.000 1.186 41 A CA 3.464 55.465 52.037 -0.059 0.000 0.620 41 A CB -0.834 18.091 19.000 -0.125 0.000 0.822 41 A HN 0.531 8.473 8.150 -0.172 0.105 0.443 42 G N -1.307 107.477 108.800 -0.027 0.000 2.459 42 G HA2 -0.323 3.649 3.960 0.021 0.000 0.217 42 G HA3 -0.323 3.638 3.960 0.002 0.000 0.217 42 G C 0.955 175.871 174.900 0.027 0.000 1.183 42 G CA 1.866 46.970 45.100 0.008 0.000 0.776 42 G HN -0.320 7.930 8.290 -0.066 0.000 0.552 43 L N 1.548 122.783 121.223 0.020 0.000 2.042 43 L HA -0.236 4.128 4.340 0.041 0.000 0.210 43 L C 2.007 178.915 176.870 0.064 0.000 1.076 43 L CA 2.251 57.113 54.840 0.037 0.000 0.749 43 L CB -0.209 41.864 42.059 0.023 0.000 0.893 43 L HN -0.002 8.229 8.230 0.002 0.000 0.432 44 S N -0.228 115.510 115.700 0.064 0.000 2.368 44 S HA -0.413 4.130 4.470 0.122 0.000 0.225 44 S C 2.342 177.021 174.600 0.131 0.000 1.030 44 S CA 4.329 62.589 58.200 0.100 0.000 0.999 44 S CB -0.266 62.984 63.200 0.084 0.000 0.844 44 S HN -0.142 8.193 8.310 0.041 0.000 0.459 45 c N 1.696 120.357 118.600 0.102 0.000 2.432 45 c HA -0.238 4.440 4.570 0.179 0.000 0.277 45 c C 2.327 176.550 174.090 0.223 0.000 1.249 45 c CA 3.372 59.794 56.329 0.156 0.000 1.725 45 c CB -1.825 40.729 42.510 0.073 0.000 2.028 45 c HN -0.168 8.102 8.230 0.065 0.000 0.477 46 E N 0.512 120.792 120.200 0.132 0.000 2.049 46 E HA -0.335 4.254 4.350 0.088 -0.185 0.198 46 E C 3.296 179.941 176.600 0.075 0.000 1.007 46 E CA 2.845 59.300 56.400 0.092 0.000 0.809 46 E CB -0.238 29.500 29.700 0.064 0.000 0.749 46 E HN -0.176 8.245 8.360 0.103 0.000 0.450 47 E N -0.160 120.101 120.200 0.101 0.000 2.114 47 E HA -0.288 4.129 4.350 0.112 0.000 0.199 47 E C 1.680 178.297 176.600 0.029 0.000 1.008 47 E CA 2.632 59.108 56.400 0.126 0.000 0.810 47 E CB -0.166 29.660 29.700 0.209 0.000 0.739 47 E HN -0.216 8.210 8.360 0.109 0.000 0.456 48 M N -3.601 116.035 119.600 0.060 0.000 2.595 48 M HA -0.043 4.116 4.480 -0.534 0.000 0.248 48 M C 0.625 176.748 176.300 -0.295 0.000 1.119 48 M CA 0.934 56.162 55.300 -0.120 0.000 1.079 48 M CB 0.846 33.621 32.600 0.292 0.000 1.472 48 M HN -0.606 7.681 8.290 0.169 0.104 0.501 49 G N -2.872 105.812 108.800 -0.194 0.000 2.144 49 G HA2 -0.326 3.525 3.960 -0.183 0.000 0.218 49 G HA3 -0.326 3.398 3.960 -0.394 0.000 0.218 49 G C -0.465 174.227 174.900 -0.347 0.000 0.988 49 G CA -0.165 44.760 45.100 -0.291 0.000 0.659 49 G HN -0.098 7.959 8.290 -0.056 0.199 0.522 50 F N -2.490 117.430 119.950 -0.049 0.000 2.408 50 F HA 0.175 4.685 4.527 -0.029 0.000 0.325 50 F C 0.078 175.868 175.800 -0.016 0.000 1.082 50 F CA -1.092 56.892 58.000 -0.027 0.000 1.032 50 F CB 1.522 40.514 39.000 -0.013 0.000 1.259 50 F HN -0.496 7.890 8.300 0.143 0.000 0.503 51 L N 0.162 121.487 121.223 0.170 0.000 2.068 51 L HA -0.152 4.225 4.340 0.061 0.000 0.204 51 L C -0.847 176.078 176.870 0.091 0.000 1.076 51 L CA 2.012 56.907 54.840 0.091 0.000 0.753 51 L CB 0.548 42.645 42.059 0.063 0.000 0.910 51 L HN 0.658 9.010 8.230 0.204 0.000 0.439 52 R N -7.207 113.354 120.500 0.103 0.000 2.747 52 R HA 0.115 4.496 4.340 0.068 0.000 0.272 52 R C -2.201 174.131 176.300 0.054 0.000 1.032 52 R CA -2.100 54.042 56.100 0.071 0.000 0.896 52 R CB 2.238 32.569 30.300 0.051 0.000 1.253 52 R HN -0.773 7.574 8.270 0.127 0.000 0.461 53 A N -0.126 122.716 122.820 0.038 0.000 2.274 53 A HA 0.213 4.630 4.320 -0.011 -0.104 0.309 53 A C -0.590 177.015 177.584 0.034 0.000 1.226 53 A CA -1.098 50.952 52.037 0.022 0.000 0.853 53 A CB 0.534 19.556 19.000 0.037 0.000 1.146 53 A HN 0.307 8.482 8.150 0.042 0.000 0.518 54 L N 3.185 124.418 121.223 0.018 0.000 2.127 54 L HA -0.003 4.351 4.340 0.024 0.000 0.203 54 L C 0.922 177.807 176.870 0.026 0.000 1.080 54 L CA 2.121 56.971 54.840 0.018 0.000 0.768 54 L CB 0.864 42.924 42.059 0.002 0.000 0.924 54 L HN 1.103 9.219 8.230 -0.003 0.113 0.444 55 T N -4.778 109.794 114.554 0.030 0.000 2.693 55 T HA 0.241 4.623 4.350 0.054 0.000 0.304 55 T C -2.441 172.302 174.700 0.073 0.000 1.471 55 T CA -1.215 60.897 62.100 0.019 0.000 0.993 55 T CB 0.979 69.817 68.868 -0.050 0.000 1.554 55 T HN -0.549 7.704 8.240 0.022 0.000 0.496 56 H N -1.267 117.792 119.070 -0.019 0.000 3.037 56 H HA 0.775 5.409 4.556 -0.021 -0.090 0.355 56 H C -2.133 173.181 175.328 -0.023 0.000 1.263 56 H CA -1.392 54.645 56.048 -0.017 0.000 1.129 56 H CB 3.278 33.036 29.762 -0.006 0.000 1.861 56 H HN 0.198 8.240 8.280 -0.397 0.000 0.546 57 S N -1.971 113.725 115.700 -0.007 0.000 2.776 57 S HA 0.245 4.632 4.470 -0.138 0.000 0.292 57 S C -2.297 172.296 174.600 -0.012 0.000 1.187 57 S CA -0.683 57.475 58.200 -0.070 0.000 0.834 57 S CB 2.811 65.956 63.200 -0.092 0.000 1.199 57 S HN 0.627 8.990 8.310 0.088 0.000 0.514 58 E N 0.953 121.113 120.200 -0.067 0.000 2.187 58 E HA 0.783 5.268 4.350 -0.106 -0.199 0.268 58 E C -1.022 175.432 176.600 -0.243 0.000 0.896 58 E CA -1.560 54.769 56.400 -0.117 0.000 0.766 58 E CB 2.579 32.244 29.700 -0.058 0.000 1.142 58 E HN 0.140 8.452 8.360 -0.081 0.000 0.408 59 L N 3.714 124.634 121.223 -0.506 0.000 2.304 59 L HA 0.297 4.424 4.340 -0.356 0.000 0.268 59 L C -1.847 174.649 176.870 -0.624 0.000 1.010 59 L CA -1.129 53.317 54.840 -0.657 0.000 0.813 59 L CB 2.706 44.132 42.059 -1.054 0.000 1.315 59 L HN 0.795 8.535 8.230 -0.628 0.113 0.445 60 D N -0.429 119.793 120.400 -0.297 0.000 2.492 60 D HA 0.382 5.189 4.640 0.017 -0.157 0.248 60 D C 0.353 176.783 176.300 0.217 0.000 1.101 60 D CA -1.288 52.703 54.000 -0.015 0.000 0.840 60 D CB 2.869 43.668 40.800 -0.002 0.000 1.209 60 D HN 0.340 8.573 8.370 -0.229 0.000 0.524 61 V N 8.377 128.563 119.914 0.454 0.000 2.332 61 V HA -0.343 4.282 4.120 0.556 -0.171 0.248 61 V C 1.526 177.752 176.094 0.220 0.000 1.055 61 V CA 2.595 65.156 62.300 0.436 0.000 1.038 61 V CB 0.463 32.525 31.823 0.398 0.000 0.651 61 V HN 0.643 9.112 8.190 0.464 0.000 0.450 62 R N -2.900 117.695 120.500 0.158 0.000 2.241 62 R HA -0.190 4.325 4.340 0.090 -0.121 0.224 62 R C 1.369 177.714 176.300 0.076 0.000 1.101 62 R CA 2.419 58.578 56.100 0.097 0.000 0.995 62 R CB -0.153 30.187 30.300 0.067 0.000 0.870 62 R HN -0.143 8.450 8.270 0.165 -0.225 0.463 63 T N -6.745 107.857 114.554 0.080 0.000 2.964 63 T HA 0.143 4.520 4.350 0.045 0.000 0.249 63 T C 1.099 175.839 174.700 0.067 0.000 1.000 63 T CA 0.535 62.667 62.100 0.054 0.000 0.992 63 T CB 1.541 70.426 68.868 0.028 0.000 1.087 63 T HN -0.338 7.801 8.240 0.101 0.161 0.489 64 A N 0.738 123.624 122.820 0.109 0.000 2.063 64 A HA 0.238 4.613 4.320 0.093 0.000 0.211 64 A C -0.020 177.661 177.584 0.162 0.000 1.177 64 A CA 0.182 52.303 52.037 0.140 0.000 0.759 64 A CB 1.221 20.333 19.000 0.187 0.000 0.857 64 A HN 0.217 8.447 8.150 0.134 0.000 0.468 65 G N -1.796 107.107 108.800 0.171 0.000 2.631 65 G HA2 -0.261 3.786 3.960 0.087 0.000 0.504 65 G HA3 -0.261 3.745 3.960 0.077 0.000 0.504 65 G C -1.273 173.673 174.900 0.076 0.000 1.306 65 G CA -0.667 44.497 45.100 0.106 0.000 0.897 65 G HN -0.470 7.817 8.290 0.193 0.119 0.520 66 A N -1.111 121.701 122.820 -0.015 0.000 2.014 66 A HA 0.045 4.211 4.320 -0.257 0.000 0.210 66 A C 0.732 178.237 177.584 -0.133 0.000 1.188 66 A CA 1.600 53.553 52.037 -0.140 0.000 0.731 66 A CB 0.528 19.450 19.000 -0.130 0.000 0.858 66 A HN 0.262 8.411 8.150 -0.001 0.000 0.464 67 A N -3.735 119.053 122.820 -0.053 0.000 2.872 67 A HA -0.244 4.067 4.320 -0.015 0.000 0.273 67 A C 0.125 177.681 177.584 -0.046 0.000 1.442 67 A CA 0.586 52.602 52.037 -0.034 0.000 0.801 67 A CB -2.590 16.399 19.000 -0.018 0.000 1.031 67 A HN 0.119 8.252 8.150 -0.028 0.000 0.582 68 G N -4.159 104.613 108.800 -0.047 0.000 2.255 68 G HA2 -0.289 3.660 3.960 -0.017 0.000 0.239 68 G HA3 -0.289 3.666 3.960 -0.008 0.000 0.239 68 G C -0.793 174.103 174.900 -0.006 0.000 1.083 68 G CA -0.242 44.846 45.100 -0.021 0.000 0.826 68 G HN 0.276 8.501 8.290 -0.054 0.032 0.493 69 T N -5.378 109.134 114.554 -0.070 0.000 2.940 69 T HA 0.505 4.966 4.350 0.050 -0.080 0.288 69 T C -0.800 173.815 174.700 -0.143 0.000 1.045 69 T CA -2.583 59.472 62.100 -0.074 0.000 1.018 69 T CB 2.748 71.512 68.868 -0.174 0.000 1.151 69 T HN -0.729 7.442 8.240 -0.116 0.000 0.529 70 S N 2.013 117.608 115.700 -0.177 0.000 2.395 70 S HA 0.280 4.644 4.470 -0.178 0.000 0.207 70 S C -0.839 173.591 174.600 -0.285 0.000 1.454 70 S CA -0.596 57.486 58.200 -0.197 0.000 1.211 70 S CB 0.239 63.351 63.200 -0.146 0.000 1.093 70 S HN 0.347 8.559 8.310 -0.164 0.000 0.472 71 G N 2.440 111.015 108.800 -0.375 0.000 2.610 71 G HA2 -0.239 3.574 3.960 -0.244 0.000 0.304 71 G HA3 -0.239 3.556 3.960 -0.275 0.000 0.304 71 G C -2.588 171.884 174.900 -0.713 0.000 1.309 71 G CA -0.419 44.447 45.100 -0.390 0.000 0.906 71 G HN -0.359 7.691 8.290 -0.400 0.000 0.521 72 F N -2.909 116.924 119.950 -0.196 0.000 2.611 72 F HA 0.939 5.607 4.527 -0.091 -0.196 0.324 72 F C -0.830 174.842 175.800 -0.213 0.000 1.061 72 F CA -1.805 56.115 58.000 -0.133 0.000 0.954 72 F CB 4.467 43.450 39.000 -0.028 0.000 1.301 72 F HN -0.141 8.151 8.300 -0.014 0.000 0.482 73 F N -0.422 119.647 119.950 0.200 0.000 2.563 73 F HA 0.691 5.447 4.527 0.076 -0.183 0.316 73 F C -1.390 174.487 175.800 0.128 0.000 1.076 73 F CA -1.790 56.273 58.000 0.106 0.000 0.921 73 F CB 4.615 43.653 39.000 0.063 0.000 1.209 73 F HN 0.223 8.765 8.300 0.403 0.000 0.462 74 c N 2.305 121.100 118.600 0.324 0.000 2.634 74 c HA 0.366 5.042 4.570 0.176 0.000 0.313 74 c C -2.303 171.862 174.090 0.125 0.000 1.198 74 c CA -0.603 55.833 56.329 0.179 0.000 1.605 74 c CB 3.398 45.976 42.510 0.114 0.000 2.196 74 c HN 1.034 9.377 8.230 0.367 0.107 0.486 75 V N 1.867 121.828 119.914 0.078 0.000 2.481 75 V HA 0.538 4.855 4.120 0.024 -0.183 0.286 75 V C -0.974 175.130 176.094 0.017 0.000 1.042 75 V CA -1.120 61.201 62.300 0.034 0.000 0.928 75 V CB 2.997 34.833 31.823 0.022 0.000 0.986 75 V HN 0.436 8.674 8.190 0.079 0.000 0.462 76 D N 9.172 129.573 120.400 0.003 0.000 2.402 76 D HA 0.027 4.668 4.640 0.000 0.000 0.235 76 D C 0.385 176.667 176.300 -0.029 0.000 1.226 76 D CA -1.020 52.975 54.000 -0.007 0.000 0.918 76 D CB 0.155 40.950 40.800 -0.008 0.000 1.043 76 D HN 0.377 8.746 8.370 -0.002 0.000 0.506 77 E N 5.749 125.934 120.200 -0.026 0.000 2.209 77 E HA -0.317 4.007 4.350 -0.043 0.000 0.196 77 E C 1.272 177.829 176.600 -0.072 0.000 0.993 77 E CA 1.880 58.255 56.400 -0.041 0.000 0.819 77 E CB -0.110 29.575 29.700 -0.026 0.000 0.745 77 E HN -0.132 8.213 8.360 -0.013 0.007 0.477 78 G N -2.256 106.502 108.800 -0.070 0.000 2.448 78 G HA2 -0.171 3.729 3.960 -0.100 0.000 0.218 78 G HA3 -0.171 3.751 3.960 -0.064 0.000 0.218 78 G C -0.123 174.654 174.900 -0.204 0.000 1.135 78 G CA 0.433 45.473 45.100 -0.100 0.000 0.784 78 G HN -0.218 8.183 8.290 -0.047 -0.139 0.543 79 R N 0.711 121.113 120.500 -0.163 0.000 2.237 79 R HA 0.048 4.165 4.340 -0.372 0.000 0.195 79 R C 1.747 177.913 176.300 -0.224 0.000 0.956 79 R CA 0.740 56.714 56.100 -0.211 0.000 1.029 79 R CB 0.572 30.844 30.300 -0.045 0.000 0.972 79 R HN -0.619 7.650 8.270 -0.098 -0.058 0.493 80 L N 1.990 123.126 121.223 -0.146 0.000 2.058 80 L HA -0.225 4.081 4.340 -0.057 0.000 0.226 80 L C -0.979 175.834 176.870 -0.096 0.000 1.089 80 L CA 5.412 60.196 54.840 -0.093 0.000 0.799 80 L CB -2.071 39.944 42.059 -0.073 0.000 0.900 80 L HN 0.019 8.092 8.230 -0.121 0.085 0.442 81 P HA 0.042 4.448 4.420 -0.024 0.000 0.249 81 P C -0.585 176.742 177.300 0.045 0.000 1.241 81 P CA 1.088 64.144 63.100 -0.073 0.000 0.781 81 P CB -0.678 30.974 31.700 -0.080 0.000 1.088 82 H N -3.650 115.422 119.070 0.003 0.000 2.755 82 H HA 0.313 4.872 4.556 0.004 0.000 0.273 82 H C -0.054 175.276 175.328 0.003 0.000 1.055 82 H CA -0.776 55.274 56.048 0.003 0.000 1.191 82 H CB 1.056 30.819 29.762 0.002 0.000 1.536 82 H HN 0.187 8.202 8.280 -0.091 0.210 0.529 83 T N -0.248 114.367 114.554 0.102 0.000 2.927 83 T HA 0.226 4.615 4.350 0.066 0.000 0.281 83 T C -0.810 173.918 174.700 0.046 0.000 0.998 83 T CA -0.727 61.408 62.100 0.060 0.000 1.019 83 T CB 2.010 70.896 68.868 0.030 0.000 1.061 83 T HN -0.677 7.537 8.240 0.063 0.064 0.518 84 Q N 0.096 119.919 119.800 0.040 0.000 2.384 84 Q HA 0.039 4.402 4.340 0.038 0.000 0.264 84 Q C -0.690 175.334 176.000 0.042 0.000 0.825 84 Q CA 0.172 55.999 55.803 0.039 0.000 0.984 84 Q CB 1.721 30.480 28.738 0.036 0.000 1.183 84 Q HN 0.444 8.736 8.270 0.038 0.000 0.537 85 R N -0.957 119.564 120.500 0.035 0.000 2.480 85 R HA 0.228 4.935 4.340 0.053 -0.335 0.306 85 R C 0.359 176.666 176.300 0.011 0.000 0.958 85 R CA -1.761 54.360 56.100 0.035 0.000 0.861 85 R CB 1.150 31.469 30.300 0.031 0.000 1.171 85 R HN -0.312 7.976 8.270 0.030 0.000 0.445 86 L N 5.929 127.161 121.223 0.014 0.000 1.990 86 L HA -0.298 4.033 4.340 -0.015 0.000 0.213 86 L C 0.807 177.632 176.870 -0.074 0.000 1.072 86 L CA 3.178 58.007 54.840 -0.017 0.000 0.755 86 L CB 0.177 42.240 42.059 0.007 0.000 0.889 86 L HN 0.218 8.912 8.230 0.042 -0.439 0.432 87 L N -4.995 116.174 121.223 -0.089 0.000 2.263 87 L HA -0.380 3.802 4.340 -0.263 0.000 0.216 87 L C 2.191 178.986 176.870 -0.125 0.000 1.111 87 L CA 2.902 57.648 54.840 -0.157 0.000 0.773 87 L CB -0.812 41.169 42.059 -0.130 0.000 0.906 87 L HN -0.242 7.957 8.230 -0.052 0.000 0.439 88 E N -2.884 117.274 120.200 -0.069 0.000 2.465 88 E HA -0.088 4.231 4.350 -0.051 0.000 0.191 88 E C -0.197 176.380 176.600 -0.038 0.000 1.053 88 E CA 0.944 57.317 56.400 -0.045 0.000 0.869 88 E CB 0.062 29.752 29.700 -0.016 0.000 0.977 88 E HN -0.484 7.805 8.360 -0.050 0.042 0.483 89 V N -8.247 111.635 119.914 -0.054 0.000 3.078 89 V HA 0.399 4.506 4.120 -0.021 0.000 0.344 89 V C -2.424 173.642 176.094 -0.046 0.000 1.409 89 V CA -1.212 61.067 62.300 -0.036 0.000 1.146 89 V CB 0.453 32.259 31.823 -0.028 0.000 1.126 89 V HN -0.215 7.873 8.190 -0.076 0.056 0.513 90 I N 0.997 121.512 120.570 -0.093 0.000 2.603 90 I HA 0.966 5.323 4.170 -0.024 -0.202 0.300 90 I C -1.113 175.003 176.117 -0.001 0.000 1.017 90 I CA -1.960 59.275 61.300 -0.108 0.000 1.098 90 I CB 2.924 40.712 38.000 -0.355 0.000 1.279 90 I HN -0.948 7.127 8.210 -0.116 0.065 0.437 91 S N 6.845 122.657 115.700 0.187 0.000 2.588 91 S HA 0.386 5.019 4.470 0.272 0.000 0.275 91 S C -1.423 173.406 174.600 0.383 0.000 1.130 91 S CA -2.143 56.216 58.200 0.264 0.000 0.855 91 S CB 1.882 65.154 63.200 0.121 0.000 1.116 91 S HN 0.605 9.041 8.310 0.210 0.000 0.472 92 V N 2.700 122.742 119.914 0.213 0.000 2.924 92 V HA 0.157 4.379 4.120 -0.129 -0.180 0.305 92 V C 0.650 176.772 176.094 0.047 0.000 1.073 92 V CA 0.963 63.258 62.300 -0.008 0.000 1.098 92 V CB 0.376 32.126 31.823 -0.121 0.000 1.000 92 V HN 0.342 8.637 8.190 0.174 0.000 0.484 93 c N 3.425 122.052 118.600 0.045 0.000 3.336 93 c HA 0.389 4.977 4.570 0.031 0.000 0.339 93 c C -0.592 173.529 174.090 0.053 0.000 1.468 93 c CA -1.776 54.583 56.329 0.050 0.000 1.287 93 c CB 3.426 45.974 42.510 0.064 0.000 1.682 93 c HN 0.173 8.420 8.230 0.030 0.000 0.451 94 D N 0.497 120.902 120.400 0.008 0.000 2.277 94 D HA -0.044 4.624 4.640 0.047 0.000 0.209 94 D C 0.320 176.530 176.300 -0.151 0.000 0.970 94 D CA 1.358 55.350 54.000 -0.014 0.000 0.874 94 D CB 0.208 40.993 40.800 -0.025 0.000 0.982 94 D HN 0.292 8.660 8.370 -0.004 0.000 0.504 95 c N 0.339 118.813 118.600 -0.211 0.000 3.690 95 c HA -0.186 4.222 4.570 -0.270 0.000 0.295 95 c C -0.923 172.946 174.090 -0.369 0.000 1.283 95 c CA -1.285 54.791 56.329 -0.422 0.000 2.212 95 c CB -2.078 39.770 42.510 -1.102 0.000 1.407 95 c HN 0.387 8.549 8.230 -0.113 0.000 0.595 96 P HA -0.251 4.110 4.420 -0.099 0.000 0.216 96 P C 0.754 177.989 177.300 -0.110 0.000 1.154 96 P CA 1.913 64.943 63.100 -0.116 0.000 0.865 96 P CB 0.101 31.759 31.700 -0.070 0.000 0.789 97 R N -3.306 117.124 120.500 -0.117 0.000 2.328 97 R HA -0.111 4.199 4.340 -0.049 0.000 0.207 97 R C 0.730 176.988 176.300 -0.070 0.000 1.056 97 R CA 0.069 56.123 56.100 -0.076 0.000 1.016 97 R CB -0.616 29.648 30.300 -0.060 0.000 0.872 97 R HN 0.034 8.212 8.270 -0.129 0.015 0.471 98 G N -1.034 107.677 108.800 -0.149 0.000 2.321 98 G HA2 -0.456 3.377 3.960 -0.212 0.000 0.287 98 G HA3 -0.456 3.536 3.960 0.053 0.000 0.287 98 G C -1.577 173.407 174.900 0.140 0.000 1.018 98 G CA 0.663 45.738 45.100 -0.043 0.000 0.855 98 G HN 0.169 8.112 8.290 -0.260 0.191 0.507 99 R N -1.634 118.905 120.500 0.064 0.000 2.437 99 R HA 1.046 5.635 4.340 0.084 -0.198 0.310 99 R C -1.163 175.266 176.300 0.215 0.000 0.955 99 R CA -1.997 54.159 56.100 0.093 0.000 0.851 99 R CB 2.990 33.286 30.300 -0.008 0.000 1.161 99 R HN -0.720 7.482 8.270 -0.068 0.027 0.446 100 F N -0.070 119.969 119.950 0.148 0.000 2.618 100 F HA 0.921 5.760 4.527 0.181 -0.204 0.332 100 F C -2.419 173.461 175.800 0.133 0.000 1.061 100 F CA -2.964 55.150 58.000 0.190 0.000 0.974 100 F CB 2.858 42.041 39.000 0.305 0.000 1.310 100 F HN 0.579 8.658 8.300 -0.367 0.000 0.491 101 L N 0.619 122.016 121.223 0.291 0.000 2.350 101 L HA 0.674 5.234 4.340 0.092 -0.165 0.275 101 L C -1.581 175.402 176.870 0.189 0.000 1.099 101 L CA -1.562 53.379 54.840 0.169 0.000 0.808 101 L CB 2.807 44.959 42.059 0.154 0.000 1.149 101 L HN 0.107 8.581 8.230 0.406 0.000 0.442 102 A N 4.376 127.261 122.820 0.108 0.000 2.365 102 A HA 0.901 5.445 4.320 0.127 -0.148 0.318 102 A C -2.444 175.195 177.584 0.091 0.000 1.091 102 A CA -1.857 50.235 52.037 0.092 0.000 0.763 102 A CB 3.452 22.470 19.000 0.029 0.000 1.248 102 A HN 0.512 8.716 8.150 0.089 0.000 0.442 103 A N 2.563 125.419 122.820 0.060 0.000 2.398 103 A HA 0.619 5.122 4.320 0.099 -0.124 0.301 103 A C -1.806 175.763 177.584 -0.026 0.000 1.041 103 A CA -1.359 50.705 52.037 0.044 0.000 0.711 103 A CB 3.197 22.213 19.000 0.026 0.000 1.240 103 A HN 0.900 8.985 8.150 0.047 0.093 0.420 104 I N 2.831 123.385 120.570 -0.026 0.000 2.306 104 I HA 0.301 4.410 4.170 -0.101 0.000 0.288 104 I C -1.123 174.936 176.117 -0.097 0.000 1.036 104 I CA -1.826 59.432 61.300 -0.070 0.000 1.221 104 I CB -0.794 37.182 38.000 -0.041 0.000 1.385 104 I HN 0.600 8.715 8.210 0.016 0.105 0.472 105 c N 6.900 125.372 118.600 -0.212 0.000 2.362 105 c HA 0.434 5.080 4.570 -0.114 -0.145 0.363 105 c C -0.228 173.779 174.090 -0.138 0.000 1.220 105 c CA -1.170 55.013 56.329 -0.243 0.000 2.379 105 c CB 1.951 44.058 42.510 -0.672 0.000 2.351 105 c HN 0.709 8.768 8.230 -0.286 0.000 0.582 106 Q N 1.993 121.797 119.800 0.005 0.000 2.289 106 Q HA -0.207 4.153 4.340 0.034 0.000 0.273 106 Q C -0.420 175.686 176.000 0.176 0.000 1.029 106 Q CA 0.720 56.568 55.803 0.075 0.000 0.896 106 Q CB 1.044 29.840 28.738 0.096 0.000 1.182 106 Q HN 0.272 8.566 8.270 0.041 0.000 0.385 107 D N 5.299 125.772 120.400 0.122 0.000 2.382 107 D HA -0.076 4.745 4.640 0.301 0.000 0.240 107 D C -0.610 175.792 176.300 0.169 0.000 1.146 107 D CA 0.131 54.240 54.000 0.182 0.000 0.897 107 D CB 1.188 42.043 40.800 0.092 0.000 1.197 107 D HN 0.065 8.474 8.370 0.064 0.000 0.432 108 C N -0.294 119.103 119.300 0.162 0.000 3.306 108 C HA 0.095 4.582 4.460 0.045 0.000 0.335 108 C C -0.350 174.644 174.990 0.006 0.000 1.382 108 C CA -0.847 58.204 59.018 0.055 0.000 1.254 108 C CB 2.011 29.760 27.740 0.015 0.000 1.555 108 C HN -0.136 8.224 8.230 0.216 0.000 0.463 109 G N 0.409 109.196 108.800 -0.022 0.000 2.203 109 G HA2 -0.282 3.656 3.960 -0.036 0.000 0.263 109 G HA3 -0.282 3.640 3.960 -0.063 0.000 0.263 109 G C -0.935 173.955 174.900 -0.017 0.000 1.012 109 G CA 0.595 45.674 45.100 -0.036 0.000 0.749 109 G HN 0.366 8.646 8.290 -0.016 0.000 0.512 110 R N -1.215 119.285 120.500 0.000 0.000 2.686 110 R HA 0.195 4.534 4.340 -0.002 0.000 0.286 110 R C -1.219 175.084 176.300 0.005 0.000 0.969 110 R CA -1.336 54.767 56.100 0.005 0.000 0.898 110 R CB 2.234 32.544 30.300 0.017 0.000 1.183 110 R HN -0.307 7.924 8.270 0.007 0.043 0.456 111 R N 1.736 122.238 120.500 0.002 0.000 2.531 111 R HA 0.035 4.376 4.340 0.002 0.000 0.273 111 R C -0.034 176.269 176.300 0.004 0.000 1.070 111 R CA 0.243 56.344 56.100 0.002 0.000 1.112 111 R CB 0.679 30.979 30.300 -0.001 0.000 1.049 111 R HN 0.216 8.486 8.270 0.000 0.000 0.508 112 K N 0.555 120.958 120.400 0.004 0.000 2.537 112 K HA 0.112 4.435 4.320 0.006 0.000 0.206 112 K C -0.632 175.970 176.600 0.003 0.000 1.041 112 K CA -0.097 56.193 56.287 0.005 0.000 1.090 112 K CB 0.279 32.783 32.500 0.006 0.000 0.833 112 K HN 0.245 8.497 8.250 0.003 0.000 0.493 113 L N 1.527 122.751 121.223 0.002 0.000 2.421 113 L HA 0.323 4.664 4.340 0.001 0.000 0.263 113 L C -1.078 175.793 176.870 0.001 0.000 1.122 113 L CA -1.752 53.089 54.840 0.001 0.000 0.804 113 L CB -0.317 41.742 42.059 0.000 0.000 1.150 113 L HN -0.611 7.558 8.230 0.002 0.062 0.457 114 P HA 0.000 4.421 4.420 0.001 0.000 0.216 114 P CA 0.000 63.100 63.100 0.001 0.000 0.800 114 P CB 0.000 31.700 31.700 0.000 0.000 0.726