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 2b8f_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVSIQMAGNL WKVHVKAGDQ IEKGQEVAIL ESMKMEIPIV ADRSGIVKEV DATA SEQUENCE KKKEGDFVNE GDVLLELSNS TQ 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 2 T HA 0.000 4.351 4.350 0.001 0.000 0.000 2 T C 0.000 174.700 174.700 0.000 0.000 0.000 2 T CA 0.000 62.101 62.100 0.001 0.000 0.000 2 T CB 0.000 68.869 68.868 0.001 0.000 0.000 3 V N 1.685 121.599 119.914 -0.001 0.000 2.735 3 V HA 0.398 4.517 4.120 -0.003 0.000 0.310 3 V C -1.893 174.197 176.094 -0.007 0.000 1.061 3 V CA -1.234 61.064 62.300 -0.003 0.000 0.913 3 V CB 2.263 34.086 31.823 -0.001 0.000 1.005 3 V HN 0.431 8.621 8.190 -0.001 0.000 0.428 4 S N 3.211 118.905 115.700 -0.010 0.000 2.579 4 S HA 0.480 5.112 4.470 -0.016 -0.172 0.272 4 S C -1.427 173.160 174.600 -0.022 0.000 1.141 4 S CA -1.157 57.035 58.200 -0.015 0.000 0.843 4 S CB 3.438 66.632 63.200 -0.011 0.000 1.122 4 S HN 0.129 8.434 8.310 -0.008 0.000 0.468 5 I N 0.925 121.475 120.570 -0.033 0.000 2.823 5 I HA 0.000 4.148 4.170 -0.037 0.000 0.290 5 I C -0.009 176.083 176.117 -0.042 0.000 1.091 5 I CA -1.381 59.892 61.300 -0.044 0.000 1.365 5 I CB 0.292 38.250 38.000 -0.070 0.000 1.427 5 I HN 0.662 8.851 8.210 -0.035 0.000 0.583 6 Q N 2.877 122.652 119.800 -0.042 0.000 2.164 6 Q HA 0.136 4.460 4.340 -0.028 0.000 0.226 6 Q C -1.364 174.613 176.000 -0.038 0.000 0.813 6 Q CA 0.104 55.887 55.803 -0.033 0.000 0.978 6 Q CB 0.918 29.641 28.738 -0.024 0.000 1.149 6 Q HN 0.548 8.791 8.270 -0.044 0.000 0.489 7 M N -5.471 114.095 119.600 -0.056 0.000 2.603 7 M HA 0.269 4.721 4.480 -0.046 0.000 0.275 7 M C -2.035 174.204 176.300 -0.101 0.000 1.226 7 M CA -2.036 53.228 55.300 -0.060 0.000 0.870 7 M CB 2.303 34.873 32.600 -0.049 0.000 1.716 7 M HN -0.952 7.297 8.290 -0.069 0.000 0.482 8 A N 0.196 122.957 122.820 -0.098 0.000 2.445 8 A HA 0.096 4.413 4.320 -0.276 -0.163 0.242 8 A C -0.421 177.066 177.584 -0.163 0.000 1.075 8 A CA 0.211 52.151 52.037 -0.162 0.000 0.777 8 A CB 0.883 19.845 19.000 -0.064 0.000 1.013 8 A HN 0.115 8.229 8.150 -0.060 0.000 0.493 9 G N 1.067 109.708 108.800 -0.266 0.000 2.360 9 G HA2 0.106 4.025 3.960 -0.068 0.000 0.276 9 G HA3 0.106 4.084 3.960 -0.104 -0.081 0.276 9 G C -3.037 171.752 174.900 -0.184 0.000 1.256 9 G CA 0.369 45.379 45.100 -0.150 0.000 0.890 9 G HN -0.129 7.855 8.290 -0.511 0.000 0.486 10 N N -1.390 117.282 118.700 -0.047 0.000 2.258 10 N HA 0.612 5.486 4.740 -0.035 -0.155 0.299 10 N C -1.915 173.621 175.510 0.043 0.000 1.047 10 N CA -0.672 52.384 53.050 0.009 0.000 0.814 10 N CB 4.573 43.114 38.487 0.090 0.000 1.413 10 N HN 0.274 8.649 8.380 -0.008 0.000 0.478 11 L N 4.270 125.511 121.223 0.029 0.000 2.384 11 L HA 0.192 4.632 4.340 0.042 -0.075 0.258 11 L C 0.406 177.337 176.870 0.101 0.000 1.266 11 L CA -1.519 53.344 54.840 0.040 0.000 1.162 11 L CB -1.583 40.470 42.059 -0.011 0.000 1.375 11 L HN 0.698 8.935 8.230 0.011 0.000 0.420 12 W N 7.497 128.775 121.300 -0.038 0.000 2.269 12 W HA -0.448 4.207 4.660 -0.008 0.000 0.336 12 W C -0.788 175.721 176.519 -0.018 0.000 1.333 12 W CA 3.950 61.286 57.345 -0.016 0.000 1.299 12 W CB 0.433 29.891 29.460 -0.003 0.000 1.126 12 W HN -0.010 8.311 8.180 0.290 0.033 0.474 13 K N -6.619 113.858 120.400 0.129 0.000 2.533 13 K HA 0.204 4.437 4.320 -0.145 0.000 0.272 13 K C -2.327 174.147 176.600 -0.210 0.000 0.985 13 K CA -1.240 55.007 56.287 -0.068 0.000 0.876 13 K CB 3.975 36.482 32.500 0.012 0.000 1.452 13 K HN -0.735 7.667 8.250 0.253 0.000 0.439 14 V N -0.894 118.833 119.914 -0.312 0.000 2.925 14 V HA 0.334 4.205 4.120 -0.592 -0.107 0.311 14 V C -0.529 175.351 176.094 -0.356 0.000 1.104 14 V CA -1.176 60.874 62.300 -0.417 0.000 0.954 14 V CB 3.352 35.071 31.823 -0.172 0.000 1.022 14 V HN 0.319 8.400 8.190 -0.183 0.000 0.427 15 H N 3.333 122.416 119.070 0.021 0.000 3.233 15 H HA 0.168 4.731 4.556 0.012 0.000 0.263 15 H C -0.471 174.864 175.328 0.011 0.000 1.168 15 H CA -0.498 55.561 56.048 0.017 0.000 1.159 15 H CB 1.213 30.992 29.762 0.028 0.000 1.593 15 H HN 0.564 8.645 8.280 -0.332 0.000 0.580 16 V N -1.770 118.179 119.914 0.059 0.000 3.093 16 V HA 0.414 4.721 4.120 0.053 -0.156 0.320 16 V C -1.256 174.850 176.094 0.021 0.000 1.093 16 V CA -2.586 59.737 62.300 0.040 0.000 1.016 16 V CB 2.224 34.061 31.823 0.023 0.000 1.096 16 V HN -0.365 7.826 8.190 0.001 0.000 0.452 17 K N -2.452 117.958 120.400 0.018 0.000 2.533 17 K HA 0.222 4.545 4.320 0.005 0.000 0.272 17 K C -1.581 175.024 176.600 0.009 0.000 0.985 17 K CA -1.939 54.355 56.287 0.010 0.000 0.876 17 K CB 2.094 34.601 32.500 0.011 0.000 1.452 17 K HN -0.207 8.055 8.250 0.020 0.000 0.439 18 A N 1.162 123.986 122.820 0.005 0.000 2.546 18 A HA -0.322 4.132 4.320 0.005 -0.131 0.243 18 A C 1.196 178.783 177.584 0.006 0.000 1.063 18 A CA 1.347 53.387 52.037 0.005 0.000 0.757 18 A CB -1.131 17.871 19.000 0.003 0.000 0.991 18 A HN 0.364 8.516 8.150 0.004 0.000 0.503 19 G N 5.141 113.945 108.800 0.007 0.000 2.195 19 G HA2 -0.426 3.538 3.960 0.006 0.000 0.246 19 G HA3 -0.426 3.538 3.960 0.006 0.000 0.246 19 G C -0.621 174.285 174.900 0.009 0.000 0.984 19 G CA -0.503 44.601 45.100 0.007 0.000 0.633 19 G HN 0.843 9.030 8.290 0.007 0.107 0.525 20 D N 0.866 121.273 120.400 0.011 0.000 2.384 20 D HA 0.037 4.686 4.640 0.014 0.000 0.244 20 D C -1.649 174.659 176.300 0.014 0.000 1.251 20 D CA -0.294 53.714 54.000 0.015 0.000 0.961 20 D CB 1.237 42.049 40.800 0.021 0.000 1.116 20 D HN -0.402 7.907 8.370 0.011 0.068 0.484 21 Q N -1.090 118.719 119.800 0.015 0.000 2.375 21 Q HA 0.604 5.108 4.340 0.013 -0.156 0.271 21 Q C -0.781 175.230 176.000 0.018 0.000 1.074 21 Q CA -1.461 54.350 55.803 0.014 0.000 0.808 21 Q CB 3.523 32.268 28.738 0.011 0.000 1.327 21 Q HN 0.137 8.417 8.270 0.017 0.000 0.441 22 I N -3.672 116.908 120.570 0.017 0.000 3.002 22 I HA 0.599 4.978 4.170 0.023 -0.195 0.310 22 I C -2.547 173.579 176.117 0.015 0.000 1.087 22 I CA -2.808 58.504 61.300 0.020 0.000 1.017 22 I CB 3.983 41.997 38.000 0.023 0.000 1.226 22 I HN 0.825 9.043 8.210 0.014 0.000 0.443 23 E N 0.596 120.805 120.200 0.015 0.000 2.317 23 E HA 0.327 4.683 4.350 0.010 0.000 0.270 23 E C -1.330 175.277 176.600 0.012 0.000 0.885 23 E CA -2.594 53.813 56.400 0.012 0.000 0.760 23 E CB 3.619 33.325 29.700 0.010 0.000 1.227 23 E HN 0.090 8.462 8.360 0.019 0.000 0.434 24 K N 6.255 126.660 120.400 0.009 0.000 2.504 24 K HA -0.640 3.839 4.320 0.009 -0.153 0.278 24 K C 1.012 177.618 176.600 0.009 0.000 1.025 24 K CA 2.028 58.319 56.287 0.008 0.000 1.093 24 K CB -0.335 32.169 32.500 0.006 0.000 0.873 24 K HN 0.205 8.460 8.250 0.008 0.000 0.483 25 G N 6.270 115.076 108.800 0.010 0.000 2.199 25 G HA2 -0.535 3.431 3.960 0.010 0.000 0.254 25 G HA3 -0.535 3.429 3.960 0.008 0.000 0.254 25 G C -0.769 174.140 174.900 0.016 0.000 0.982 25 G CA -0.309 44.797 45.100 0.011 0.000 0.632 25 G HN 0.746 8.933 8.290 0.011 0.109 0.529 26 Q N 1.241 121.053 119.800 0.019 0.000 2.364 26 Q HA -0.085 4.268 4.340 0.021 0.000 0.267 26 Q C 0.108 176.133 176.000 0.042 0.000 0.999 26 Q CA 0.183 56.002 55.803 0.027 0.000 0.886 26 Q CB 1.397 30.152 28.738 0.027 0.000 1.243 26 Q HN -0.238 7.971 8.270 0.018 0.071 0.415 27 E N 2.973 123.206 120.200 0.055 0.000 2.415 27 E HA -0.128 4.428 4.350 0.088 -0.153 0.262 27 E C -0.232 176.461 176.600 0.156 0.000 1.038 27 E CA 1.535 57.996 56.400 0.101 0.000 0.921 27 E CB 0.412 30.171 29.700 0.098 0.000 0.950 27 E HN 0.355 8.739 8.360 0.041 0.000 0.438 28 V N -0.026 119.996 119.914 0.181 0.000 3.245 28 V HA 0.262 4.484 4.120 0.170 0.000 0.246 28 V C -1.592 174.492 176.094 -0.017 0.000 1.487 28 V CA 0.185 62.561 62.300 0.127 0.000 1.154 28 V CB 2.225 34.075 31.823 0.044 0.000 0.971 28 V HN 0.664 8.942 8.190 0.146 0.000 0.443 29 A N -1.947 120.838 122.820 -0.058 0.000 2.557 29 A HA 0.446 4.350 4.320 -0.812 -0.071 0.292 29 A C -2.954 174.635 177.584 0.008 0.000 1.139 29 A CA -0.494 51.383 52.037 -0.267 0.000 0.665 29 A CB 3.226 22.134 19.000 -0.154 0.000 1.285 29 A HN -0.626 7.567 8.150 0.071 0.000 0.433 30 I N -2.837 117.772 120.570 0.065 0.000 2.769 30 I HA 0.615 4.970 4.170 0.092 -0.129 0.298 30 I C -1.933 174.266 176.117 0.136 0.000 1.128 30 I CA -1.116 60.277 61.300 0.155 0.000 1.031 30 I CB 4.913 43.102 38.000 0.315 0.000 1.235 30 I HN 0.406 8.616 8.210 -0.000 0.000 0.423 31 L N 4.909 126.165 121.223 0.055 0.000 2.356 31 L HA 0.634 5.137 4.340 0.063 -0.126 0.277 31 L C -2.401 174.463 176.870 -0.009 0.000 0.996 31 L CA -1.703 53.154 54.840 0.029 0.000 0.822 31 L CB 3.291 45.339 42.059 -0.019 0.000 1.256 31 L HN 0.938 9.171 8.230 0.006 0.000 0.413 32 E N 8.792 129.015 120.200 0.039 0.000 2.146 32 E HA 0.598 5.070 4.350 -0.101 -0.183 0.282 32 E C -1.555 175.041 176.600 -0.007 0.000 0.989 32 E CA -1.033 55.364 56.400 -0.004 0.000 0.799 32 E CB 2.019 31.793 29.700 0.123 0.000 1.088 32 E HN 0.782 9.198 8.360 0.092 0.000 0.397 33 S N 5.091 120.771 115.700 -0.033 0.000 2.615 33 S HA 0.244 4.711 4.470 -0.005 0.000 0.268 33 S C -0.774 173.809 174.600 -0.029 0.000 1.146 33 S CA -0.655 57.531 58.200 -0.023 0.000 0.818 33 S CB 1.323 64.502 63.200 -0.035 0.000 1.111 33 S HN 0.315 8.590 8.310 -0.058 0.000 0.465 34 M N 0.578 120.167 119.600 -0.017 0.000 2.682 34 M HA -0.338 4.136 4.480 -0.009 0.000 0.196 34 M C -1.306 174.981 176.300 -0.021 0.000 0.542 34 M CA 1.510 56.799 55.300 -0.018 0.000 0.593 34 M CB -1.764 30.821 32.600 -0.024 0.000 2.183 34 M HN 0.347 8.632 8.290 -0.008 0.000 0.663 35 K N -7.238 113.152 120.400 -0.016 0.000 3.012 35 K HA -0.427 3.886 4.320 -0.012 0.000 0.259 35 K C -1.126 175.448 176.600 -0.043 0.000 0.989 35 K CA 1.403 57.679 56.287 -0.019 0.000 0.728 35 K CB -1.943 30.552 32.500 -0.009 0.000 1.260 35 K HN 0.280 8.496 8.250 -0.008 0.029 0.480 36 M N -3.039 116.522 119.600 -0.066 0.000 2.744 36 M HA 0.202 4.615 4.480 -0.111 0.000 0.283 36 M C -2.072 174.128 176.300 -0.166 0.000 1.275 36 M CA -1.098 54.139 55.300 -0.106 0.000 0.796 36 M CB 5.107 37.654 32.600 -0.088 0.000 1.739 36 M HN -0.282 7.839 8.290 -0.059 0.134 0.454 37 E N -0.120 119.932 120.200 -0.245 0.000 2.222 37 E HA 0.784 5.145 4.350 -0.286 -0.182 0.267 37 E C -0.629 175.836 176.600 -0.225 0.000 0.884 37 E CA -0.973 55.222 56.400 -0.341 0.000 0.764 37 E CB 2.147 31.419 29.700 -0.712 0.000 1.169 37 E HN 0.105 8.335 8.360 -0.218 0.000 0.413 38 I N 2.096 122.571 120.570 -0.157 0.000 2.533 38 I HA 0.479 4.593 4.170 -0.093 0.000 0.290 38 I C -2.419 173.665 176.117 -0.054 0.000 1.056 38 I CA -3.199 58.046 61.300 -0.092 0.000 1.057 38 I CB 3.459 41.419 38.000 -0.067 0.000 1.240 38 I HN 0.700 8.715 8.210 -0.148 0.106 0.423 39 P HA 0.165 4.615 4.420 0.050 0.000 0.272 39 P C -1.582 175.727 177.300 0.016 0.000 1.230 39 P CA -0.531 62.580 63.100 0.017 0.000 0.788 39 P CB 0.733 32.446 31.700 0.022 0.000 0.949 40 I N 0.076 120.668 120.570 0.035 0.000 2.465 40 I HA 0.302 4.476 4.170 0.006 0.000 0.291 40 I C -1.940 174.197 176.117 0.034 0.000 1.014 40 I CA -2.024 59.287 61.300 0.019 0.000 1.093 40 I CB 2.580 40.582 38.000 0.003 0.000 1.267 40 I HN 0.549 8.800 8.210 0.069 0.000 0.431 41 V N 1.715 121.642 119.914 0.022 0.000 2.914 41 V HA 0.821 5.120 4.120 0.041 -0.154 0.314 41 V C -1.627 174.478 176.094 0.018 0.000 1.084 41 V CA -3.754 58.561 62.300 0.026 0.000 0.963 41 V CB 3.397 35.232 31.823 0.020 0.000 1.025 41 V HN -0.134 8.063 8.190 0.011 0.000 0.432 42 A N 2.207 125.039 122.820 0.021 0.000 2.491 42 A HA 0.009 4.337 4.320 0.013 0.000 0.261 42 A C 0.253 177.843 177.584 0.009 0.000 1.101 42 A CA 0.298 52.344 52.037 0.015 0.000 0.772 42 A CB 0.558 19.568 19.000 0.018 0.000 1.043 42 A HN 0.634 8.801 8.150 0.027 0.000 0.501 43 D N 1.607 122.010 120.400 0.006 0.000 2.264 43 D HA -0.315 4.326 4.640 0.003 0.000 0.208 43 D C -1.672 174.630 176.300 0.004 0.000 0.966 43 D CA 2.696 56.698 54.000 0.003 0.000 0.864 43 D CB 0.637 41.437 40.800 0.001 0.000 0.933 43 D HN 0.667 9.040 8.370 0.005 0.000 0.499 44 R N -6.094 114.409 120.500 0.005 0.000 2.692 44 R HA 0.180 4.523 4.340 0.005 0.000 0.269 44 R C -1.656 174.648 176.300 0.007 0.000 1.030 44 R CA -1.197 54.906 56.100 0.005 0.000 0.882 44 R CB 2.368 32.671 30.300 0.004 0.000 1.250 44 R HN -0.798 7.431 8.270 0.006 0.045 0.465 45 S N 0.544 116.248 115.700 0.007 0.000 2.600 45 S HA 0.438 5.026 4.470 0.009 -0.113 0.265 45 S C -0.478 174.126 174.600 0.007 0.000 1.325 45 S CA 0.543 58.748 58.200 0.008 0.000 1.002 45 S CB 0.697 63.901 63.200 0.007 0.000 0.921 45 S HN 0.241 8.554 8.310 0.006 0.000 0.554 46 G N -0.890 107.915 108.800 0.008 0.000 2.328 46 G HA2 0.077 4.041 3.960 0.006 0.000 0.299 46 G HA3 0.077 4.041 3.960 0.007 0.000 0.299 46 G C -2.695 172.210 174.900 0.008 0.000 1.435 46 G CA -0.530 44.574 45.100 0.007 0.000 0.865 46 G HN 0.146 8.442 8.290 0.009 0.000 0.601 47 I N 0.684 121.259 120.570 0.007 0.000 2.529 47 I HA 0.187 4.509 4.170 0.009 -0.147 0.284 47 I C 0.213 176.334 176.117 0.007 0.000 1.082 47 I CA -0.755 60.550 61.300 0.008 0.000 1.406 47 I CB -0.096 37.908 38.000 0.006 0.000 1.405 47 I HN 0.172 8.386 8.210 0.006 0.000 0.548 48 V N 7.692 127.611 119.914 0.009 0.000 2.439 48 V HA -0.110 4.130 4.120 0.007 -0.116 0.271 48 V C 0.292 176.390 176.094 0.006 0.000 1.040 48 V CA 0.634 62.938 62.300 0.008 0.000 1.002 48 V CB -1.430 30.398 31.823 0.009 0.000 1.000 48 V HN 0.844 8.928 8.190 0.010 0.111 0.477 49 K N 9.977 130.380 120.400 0.005 0.000 2.098 49 K HA -0.072 4.251 4.320 0.004 0.000 0.203 49 K C -0.165 176.437 176.600 0.003 0.000 1.051 49 K CA 1.384 57.673 56.287 0.004 0.000 0.957 49 K CB 1.352 33.854 32.500 0.003 0.000 0.738 49 K HN 0.639 8.774 8.250 0.004 0.118 0.447 50 E N -4.135 116.066 120.200 0.003 0.000 2.401 50 E HA 0.160 4.511 4.350 0.002 0.000 0.280 50 E C -2.508 174.093 176.600 0.000 0.000 1.039 50 E CA -0.849 55.552 56.400 0.002 0.000 0.814 50 E CB 4.111 33.812 29.700 0.002 0.000 1.275 50 E HN -0.588 7.774 8.360 0.003 0.000 0.448 51 V N 2.867 122.780 119.914 -0.001 0.000 2.495 51 V HA 0.188 4.305 4.120 -0.005 0.000 0.298 51 V C -0.476 175.616 176.094 -0.004 0.000 1.031 51 V CA -1.049 61.248 62.300 -0.005 0.000 0.871 51 V CB 1.882 33.700 31.823 -0.008 0.000 0.988 51 V HN 0.437 8.627 8.190 -0.001 0.000 0.432 52 K N 5.360 125.757 120.400 -0.004 0.000 2.358 52 K HA 0.070 4.392 4.320 0.003 0.000 0.197 52 K C -0.663 175.938 176.600 0.002 0.000 1.025 52 K CA -0.508 55.779 56.287 0.001 0.000 1.104 52 K CB 0.688 33.190 32.500 0.003 0.000 0.855 52 K HN 0.702 8.834 8.250 -0.007 0.114 0.531 53 K N -2.041 118.356 120.400 -0.006 0.000 2.439 53 K HA 0.245 4.568 4.320 0.005 0.000 0.260 53 K C -2.306 174.285 176.600 -0.015 0.000 1.032 53 K CA -2.147 54.137 56.287 -0.006 0.000 0.882 53 K CB 3.654 36.146 32.500 -0.014 0.000 1.420 53 K HN -0.637 7.547 8.250 -0.011 0.059 0.455 54 K N -2.707 117.684 120.400 -0.016 0.000 2.522 54 K HA 0.293 4.592 4.320 -0.035 0.000 0.275 54 K C -1.864 174.715 176.600 -0.034 0.000 1.006 54 K CA -1.393 54.879 56.287 -0.026 0.000 0.890 54 K CB 2.025 34.515 32.500 -0.017 0.000 1.475 54 K HN 0.182 8.427 8.250 -0.008 0.000 0.441 55 E N 0.890 121.058 120.200 -0.053 0.000 2.558 55 E HA -0.413 4.045 4.350 -0.078 -0.155 0.255 55 E C 1.210 177.779 176.600 -0.051 0.000 0.968 55 E CA 1.971 58.326 56.400 -0.075 0.000 0.939 55 E CB -0.886 28.747 29.700 -0.112 0.000 0.921 55 E HN 0.256 8.584 8.360 -0.054 0.000 0.477 56 G N 5.992 114.772 108.800 -0.033 0.000 2.179 56 G HA2 -0.526 3.447 3.960 0.021 0.000 0.260 56 G HA3 -0.526 3.425 3.960 -0.016 0.000 0.260 56 G C -0.450 174.473 174.900 0.038 0.000 0.977 56 G CA -0.119 44.982 45.100 0.001 0.000 0.641 56 G HN 0.803 8.962 8.290 -0.028 0.114 0.533 57 D N 0.205 120.626 120.400 0.035 0.000 2.362 57 D HA 0.045 4.737 4.640 0.087 0.000 0.242 57 D C -0.425 175.941 176.300 0.110 0.000 1.132 57 D CA -0.246 53.798 54.000 0.073 0.000 0.907 57 D CB 1.559 42.391 40.800 0.053 0.000 1.195 57 D HN -0.693 7.625 8.370 0.013 0.060 0.429 58 F N 2.738 122.693 119.950 0.009 0.000 2.518 58 F HA 0.096 4.758 4.527 0.018 -0.125 0.359 58 F C -1.241 174.565 175.800 0.010 0.000 1.118 58 F CA 1.268 59.275 58.000 0.012 0.000 1.287 58 F CB 1.341 40.346 39.000 0.009 0.000 1.132 58 F HN 0.068 8.536 8.300 0.280 0.000 0.587 59 V N -0.609 118.849 119.914 -0.760 0.000 3.188 59 V HA 0.715 4.877 4.120 -0.285 -0.213 0.305 59 V C -1.784 173.869 176.094 -0.735 0.000 1.232 59 V CA -3.217 58.775 62.300 -0.513 0.000 1.043 59 V CB 3.973 35.651 31.823 -0.241 0.000 1.068 59 V HN 0.210 7.682 8.190 -1.196 0.000 0.439 60 N N -0.876 117.615 118.700 -0.348 0.000 2.853 60 N HA 0.101 4.753 4.740 -0.278 -0.078 0.258 60 N C -1.766 173.681 175.510 -0.106 0.000 1.444 60 N CA -1.172 51.743 53.050 -0.226 0.000 0.837 60 N CB 3.706 42.141 38.487 -0.086 0.000 1.489 60 N HN 0.138 8.394 8.380 -0.207 0.000 0.529 61 E N -0.212 119.950 120.200 -0.063 0.000 2.415 61 E HA -0.462 3.945 4.350 -0.043 -0.083 0.260 61 E C 0.880 177.469 176.600 -0.019 0.000 1.016 61 E CA 2.211 58.590 56.400 -0.036 0.000 0.924 61 E CB -0.401 29.286 29.700 -0.021 0.000 0.961 61 E HN 0.315 8.643 8.360 -0.052 0.000 0.459 62 G N 7.464 116.252 108.800 -0.019 0.000 2.179 62 G HA2 -0.526 3.428 3.960 -0.009 0.000 0.260 62 G HA3 -0.526 3.432 3.960 -0.003 0.000 0.260 62 G C -0.809 174.087 174.900 -0.007 0.000 0.977 62 G CA -0.182 44.913 45.100 -0.009 0.000 0.641 62 G HN 0.812 8.985 8.290 -0.026 0.101 0.533 63 D N 1.528 121.918 120.400 -0.016 0.000 2.348 63 D HA 0.105 4.750 4.640 0.009 0.000 0.253 63 D C -0.411 175.881 176.300 -0.013 0.000 1.161 63 D CA -0.392 53.603 54.000 -0.008 0.000 0.876 63 D CB 1.014 41.802 40.800 -0.021 0.000 1.160 63 D HN -0.342 7.848 8.370 -0.032 0.161 0.459 64 V N 4.381 124.294 119.914 -0.002 0.000 2.740 64 V HA -0.193 3.923 4.120 -0.006 0.000 0.303 64 V C -0.135 175.953 176.094 -0.009 0.000 1.054 64 V CA 1.113 63.411 62.300 -0.004 0.000 1.106 64 V CB 0.178 32.002 31.823 0.002 0.000 0.957 64 V HN 0.275 8.469 8.190 0.007 0.000 0.486 65 L N 5.347 126.562 121.223 -0.013 0.000 2.349 65 L HA 0.399 4.727 4.340 -0.020 0.000 0.200 65 L C -1.325 175.538 176.870 -0.012 0.000 1.064 65 L CA 1.127 55.957 54.840 -0.017 0.000 0.821 65 L CB 2.861 44.907 42.059 -0.022 0.000 1.027 65 L HN 0.886 9.002 8.230 -0.010 0.108 0.476 66 L N -9.678 111.540 121.223 -0.007 0.000 2.892 66 L HA 0.507 4.908 4.340 -0.004 -0.064 0.269 66 L C -2.633 174.237 176.870 -0.001 0.000 1.058 66 L CA -0.677 54.161 54.840 -0.004 0.000 0.923 66 L CB 2.700 44.757 42.059 -0.004 0.000 1.518 66 L HN -0.432 7.794 8.230 -0.006 0.000 0.402 67 E N -2.234 117.967 120.200 0.001 0.000 2.369 67 E HA 0.738 5.089 4.350 0.002 0.000 0.270 67 E C -1.826 174.775 176.600 0.003 0.000 0.909 67 E CA -1.994 54.408 56.400 0.002 0.000 0.775 67 E CB 4.379 34.080 29.700 0.002 0.000 1.270 67 E HN 0.302 8.662 8.360 0.001 0.000 0.445 68 L N 0.684 121.909 121.223 0.003 0.000 2.309 68 L HA 0.593 5.141 4.340 0.005 -0.205 0.261 68 L C 0.614 177.486 176.870 0.004 0.000 1.021 68 L CA -1.662 53.181 54.840 0.004 0.000 0.823 68 L CB 4.107 46.169 42.059 0.004 0.000 1.366 68 L HN -0.039 8.192 8.230 0.003 0.000 0.423 69 S N 0.675 116.377 115.700 0.004 0.000 2.763 69 S HA 0.042 4.515 4.470 0.003 0.000 0.237 69 S C -0.590 174.012 174.600 0.004 0.000 0.966 69 S CA 1.383 59.585 58.200 0.004 0.000 1.017 69 S CB 0.122 63.324 63.200 0.004 0.000 0.780 69 S HN 0.690 8.890 8.310 0.005 0.113 0.476 70 N N -0.362 118.340 118.700 0.004 0.000 2.073 70 N HA 0.045 4.787 4.740 0.003 0.000 0.227 70 N C -0.344 175.168 175.510 0.003 0.000 1.367 70 N CA 0.157 53.209 53.050 0.003 0.000 0.775 70 N CB 0.900 39.389 38.487 0.004 0.000 1.234 70 N HN -0.025 8.227 8.380 0.004 0.130 0.512 71 S N 2.820 118.522 115.700 0.003 0.000 3.033 71 S HA 0.126 4.598 4.470 0.003 0.000 0.258 71 S C -0.021 174.581 174.600 0.003 0.000 1.207 71 S CA 0.635 58.837 58.200 0.003 0.000 1.248 71 S CB -1.283 61.919 63.200 0.003 0.000 0.932 71 S HN -0.314 7.998 8.310 0.003 0.000 0.472 72 T N -0.489 114.067 114.554 0.002 0.000 4.897 72 T HA -0.349 4.003 4.350 0.002 0.000 0.293 72 T C -1.306 173.395 174.700 0.002 0.000 1.495 72 T CA 0.773 62.874 62.100 0.002 0.000 2.723 72 T CB -0.583 68.286 68.868 0.002 0.000 1.638 72 T HN -0.144 7.984 8.240 0.003 0.113 1.013 73 Q N 0.000 119.801 119.800 0.002 0.000 2.315 73 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 73 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 73 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 73 Q HN 0.000 8.271 8.270 0.002 0.000 0.481