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 2dm4_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDA PRNLQLSLPR EAEGVIVGHW APPIHTHGLI REYIVEYSRS DATA SEQUENCE GSKMWASQRA ASNFTEIKNL LVNTLYTVRV AAVTSRGIGN WSDSKSITTI DATA SEQUENCE KGSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.010 0.000 0.244 1 G C 0.000 174.896 174.900 -0.007 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 S N 0.120 115.816 115.700 -0.006 0.000 2.891 2 S HA 0.122 4.589 4.470 -0.005 0.000 0.247 2 S C 0.542 175.141 174.600 -0.001 0.000 1.063 2 S CA -0.142 58.055 58.200 -0.005 0.000 0.857 2 S CB 0.778 63.974 63.200 -0.007 0.000 0.800 2 S HN -0.067 8.239 8.310 -0.007 0.000 0.540 3 S N 1.830 117.529 115.700 -0.002 0.000 2.537 3 S HA -0.090 4.380 4.470 0.001 0.000 0.280 3 S C -0.604 173.998 174.600 0.003 0.000 1.335 3 S CA 0.200 58.400 58.200 -0.000 0.000 1.025 3 S CB 0.684 63.882 63.200 -0.002 0.000 0.836 3 S HN -0.574 7.734 8.310 -0.004 0.000 0.523 4 G N 0.518 109.321 108.800 0.006 0.000 2.760 4 G HA2 -0.012 3.951 3.960 0.006 0.000 0.296 4 G HA3 -0.012 3.959 3.960 0.019 0.000 0.296 4 G C -1.338 173.568 174.900 0.011 0.000 1.427 4 G CA 0.102 45.208 45.100 0.011 0.000 1.109 4 G HN -0.099 8.195 8.290 0.006 0.000 0.553 5 S N 3.474 119.179 115.700 0.008 0.000 2.667 5 S HA 0.175 4.653 4.470 0.013 0.000 0.304 5 S C -0.580 174.028 174.600 0.014 0.000 1.135 5 S CA -0.699 57.507 58.200 0.010 0.000 1.125 5 S CB 1.576 64.781 63.200 0.007 0.000 0.996 5 S HN 0.092 8.404 8.310 0.003 0.000 0.474 6 S N 4.422 120.134 115.700 0.020 0.000 2.626 6 S HA -0.203 4.283 4.470 0.027 0.000 0.303 6 S C 0.130 174.744 174.600 0.024 0.000 1.256 6 S CA 0.971 59.186 58.200 0.025 0.000 1.069 6 S CB 0.528 63.746 63.200 0.030 0.000 0.807 6 S HN 0.336 8.659 8.310 0.021 0.000 0.500 7 G N 5.534 114.347 108.800 0.023 0.000 2.680 7 G HA2 0.418 4.398 3.960 0.033 0.000 0.290 7 G HA3 0.418 4.394 3.960 0.026 0.000 0.290 7 G C -1.856 173.067 174.900 0.037 0.000 1.355 7 G CA -1.446 43.672 45.100 0.029 0.000 0.903 7 G HN -0.152 8.150 8.290 0.019 0.000 0.474 8 P HA -0.112 4.347 4.420 0.065 0.000 0.226 8 P C -0.361 176.980 177.300 0.068 0.000 1.153 8 P CA 0.811 63.953 63.100 0.069 0.000 0.777 8 P CB 0.655 32.410 31.700 0.092 0.000 0.794 9 D N -3.064 117.365 120.400 0.048 0.000 2.157 9 D HA -0.339 4.506 4.640 0.033 -0.186 0.191 9 D C -0.174 176.137 176.300 0.019 0.000 1.004 9 D CA 1.977 55.990 54.000 0.022 0.000 0.854 9 D CB -0.981 39.808 40.800 -0.019 0.000 0.936 9 D HN -0.082 8.267 8.370 0.046 0.049 0.446 10 A N 0.149 122.971 122.820 0.003 0.000 2.313 10 A HA 0.159 4.465 4.320 -0.024 0.000 0.261 10 A C -1.594 176.022 177.584 0.054 0.000 1.090 10 A CA -1.605 50.431 52.037 -0.002 0.000 0.807 10 A CB -0.235 18.749 19.000 -0.027 0.000 1.055 10 A HN -0.697 7.448 8.150 0.001 0.006 0.492 11 P HA 0.140 4.724 4.420 0.149 -0.074 0.275 11 P C -1.211 176.155 177.300 0.110 0.000 1.270 11 P CA -0.369 62.794 63.100 0.105 0.000 0.791 11 P CB 1.223 32.957 31.700 0.057 0.000 1.089 12 R N -4.815 115.780 120.500 0.159 0.000 2.817 12 R HA 0.185 4.596 4.340 0.119 0.000 0.268 12 R C -1.835 174.566 176.300 0.169 0.000 1.027 12 R CA -0.717 55.465 56.100 0.137 0.000 0.928 12 R CB 2.918 33.281 30.300 0.103 0.000 1.228 12 R HN -0.435 7.957 8.270 0.204 0.000 0.469 13 N N -2.644 116.138 118.700 0.136 0.000 2.746 13 N HA -0.338 4.466 4.740 0.107 0.000 0.250 13 N C -1.160 174.462 175.510 0.187 0.000 1.055 13 N CA 0.486 53.616 53.050 0.133 0.000 0.699 13 N CB -1.139 37.414 38.487 0.110 0.000 0.919 13 N HN 0.423 8.870 8.380 0.113 0.000 0.548 14 L N 0.008 121.347 121.223 0.194 0.000 2.407 14 L HA 0.208 4.968 4.340 0.356 -0.207 0.282 14 L C -0.537 176.451 176.870 0.196 0.000 1.110 14 L CA 0.212 55.199 54.840 0.244 0.000 0.863 14 L CB -0.016 42.162 42.059 0.199 0.000 1.207 14 L HN -0.143 8.182 8.230 0.158 0.000 0.454 15 Q N 7.936 127.865 119.800 0.214 0.000 2.339 15 Q HA 0.264 4.673 4.340 0.116 0.000 0.268 15 Q C -1.931 174.160 176.000 0.152 0.000 1.027 15 Q CA -1.502 54.385 55.803 0.139 0.000 0.759 15 Q CB 2.581 31.363 28.738 0.074 0.000 1.244 15 Q HN 0.488 8.928 8.270 0.282 0.000 0.464 16 L N 5.420 126.723 121.223 0.132 0.000 2.290 16 L HA 0.185 4.753 4.340 0.176 -0.123 0.284 16 L C -0.263 176.641 176.870 0.057 0.000 1.078 16 L CA -1.029 53.887 54.840 0.126 0.000 0.815 16 L CB -1.048 41.088 42.059 0.127 0.000 1.162 16 L HN 0.392 8.693 8.230 0.119 0.000 0.435 17 S N 2.545 118.264 115.700 0.032 0.000 2.810 17 S HA 0.339 4.798 4.470 -0.019 0.000 0.315 17 S C -2.061 172.529 174.600 -0.016 0.000 1.138 17 S CA -1.394 56.791 58.200 -0.025 0.000 0.889 17 S CB 3.047 66.180 63.200 -0.112 0.000 1.236 17 S HN 0.630 8.864 8.310 0.071 0.118 0.548 18 L N -0.146 121.056 121.223 -0.035 0.000 2.408 18 L HA 0.391 4.716 4.340 -0.025 0.000 0.268 18 L C -2.059 174.787 176.870 -0.040 0.000 0.986 18 L CA -2.983 51.840 54.840 -0.029 0.000 0.820 18 L CB 1.958 44.006 42.059 -0.018 0.000 1.303 18 L HN 0.139 8.340 8.230 -0.048 0.000 0.411 19 P HA 0.121 4.514 4.420 -0.045 0.000 0.271 19 P C 0.068 177.351 177.300 -0.028 0.000 1.226 19 P CA -0.649 62.431 63.100 -0.033 0.000 0.765 19 P CB 0.498 32.186 31.700 -0.019 0.000 0.835 20 R N 2.897 123.378 120.500 -0.031 0.000 2.323 20 R HA -0.125 4.202 4.340 -0.022 0.000 0.198 20 R C -0.681 175.608 176.300 -0.019 0.000 0.988 20 R CA 1.607 57.691 56.100 -0.025 0.000 1.041 20 R CB -0.281 30.002 30.300 -0.029 0.000 0.926 20 R HN 0.339 8.585 8.270 -0.039 0.000 0.476 21 E N -1.877 118.313 120.200 -0.017 0.000 2.660 21 E HA 0.075 4.419 4.350 -0.011 0.000 0.216 21 E C -1.791 174.804 176.600 -0.009 0.000 0.986 21 E CA -0.547 55.846 56.400 -0.011 0.000 1.037 21 E CB 0.589 30.283 29.700 -0.010 0.000 1.041 21 E HN -0.283 7.972 8.360 -0.019 0.093 0.480 22 A N -0.671 122.142 122.820 -0.011 0.000 2.459 22 A HA 0.289 4.604 4.320 -0.008 0.000 0.296 22 A C -1.588 175.988 177.584 -0.015 0.000 1.039 22 A CA -0.126 51.905 52.037 -0.011 0.000 0.698 22 A CB 1.778 20.772 19.000 -0.010 0.000 1.261 22 A HN -0.711 7.268 8.150 -0.014 0.163 0.405 23 E N 3.035 123.227 120.200 -0.013 0.000 2.280 23 E HA 0.017 4.360 4.350 -0.012 0.000 0.264 23 E C 0.932 177.519 176.600 -0.022 0.000 1.064 23 E CA -0.831 55.562 56.400 -0.012 0.000 0.900 23 E CB 0.814 30.511 29.700 -0.005 0.000 1.123 23 E HN 0.104 8.458 8.360 -0.010 0.000 0.418 24 G N 0.801 109.589 108.800 -0.021 0.000 2.379 24 G HA2 -0.376 3.566 3.960 -0.029 0.000 0.297 24 G HA3 -0.376 3.685 3.960 -0.027 -0.117 0.297 24 G C -1.535 173.309 174.900 -0.093 0.000 1.004 24 G CA 1.119 46.194 45.100 -0.041 0.000 0.921 24 G HN 0.562 8.847 8.290 -0.008 0.000 0.511 25 V N -1.379 118.481 119.914 -0.089 0.000 2.789 25 V HA 0.658 4.895 4.120 -0.158 -0.212 0.311 25 V C -1.478 174.550 176.094 -0.109 0.000 1.073 25 V CA -1.974 60.260 62.300 -0.110 0.000 0.921 25 V CB 3.359 35.146 31.823 -0.060 0.000 1.009 25 V HN -0.551 7.588 8.190 -0.061 0.014 0.426 26 I N 4.973 125.458 120.570 -0.142 0.000 2.447 26 I HA 0.306 4.584 4.170 -0.050 -0.138 0.287 26 I C -1.168 174.941 176.117 -0.015 0.000 1.023 26 I CA -1.206 60.040 61.300 -0.089 0.000 1.083 26 I CB 3.583 41.498 38.000 -0.141 0.000 1.245 26 I HN 0.873 8.846 8.210 -0.188 0.124 0.434 27 V N 8.407 128.352 119.914 0.051 0.000 2.320 27 V HA 0.472 4.912 4.120 0.198 -0.201 0.265 27 V C -0.058 176.204 176.094 0.280 0.000 1.048 27 V CA -0.891 61.508 62.300 0.164 0.000 0.865 27 V CB -0.168 31.721 31.823 0.109 0.000 1.043 27 V HN 0.904 8.993 8.190 0.023 0.115 0.474 28 G N 7.243 116.252 108.800 0.349 0.000 2.339 28 G HA2 0.269 4.454 3.960 0.375 0.000 0.287 28 G HA3 0.269 4.531 3.960 0.503 0.000 0.287 28 G C -1.945 173.277 174.900 0.537 0.000 1.163 28 G CA -0.877 44.503 45.100 0.466 0.000 0.872 28 G HN 0.041 8.516 8.290 0.307 0.000 0.464 29 H N 4.480 123.713 119.070 0.272 0.000 2.731 29 H HA 0.732 5.200 4.556 -0.361 -0.128 0.368 29 H C -0.770 174.727 175.328 0.281 0.000 1.168 29 H CA -1.206 54.850 56.048 0.013 0.000 1.181 29 H CB 4.518 34.215 29.762 -0.110 0.000 1.743 29 H HN 0.064 8.638 8.280 0.490 0.000 0.547 30 W N -1.558 119.814 121.300 0.120 0.000 2.826 30 W HA 0.721 5.661 4.660 0.077 -0.233 0.410 30 W C -2.568 173.951 176.519 0.000 0.000 1.128 30 W CA -1.224 56.153 57.345 0.053 0.000 1.176 30 W CB 2.113 31.589 29.460 0.026 0.000 1.475 30 W HN 0.283 8.079 8.180 -0.640 0.000 0.588 31 A N -1.865 121.111 122.820 0.261 0.000 2.350 31 A HA 0.624 4.943 4.320 -0.001 0.000 0.318 31 A C -2.613 175.061 177.584 0.150 0.000 1.132 31 A CA -2.882 49.222 52.037 0.111 0.000 0.811 31 A CB 0.777 19.834 19.000 0.094 0.000 1.313 31 A HN 0.585 8.867 8.150 0.373 0.092 0.454 32 P HA 0.269 4.742 4.420 0.088 0.000 0.271 32 P C -2.286 175.092 177.300 0.131 0.000 1.218 32 P CA -1.387 61.771 63.100 0.096 0.000 0.780 32 P CB -0.703 31.045 31.700 0.080 0.000 0.901 33 P HA 0.083 4.696 4.420 0.122 -0.119 0.271 33 P C 0.519 177.895 177.300 0.126 0.000 1.216 33 P CA -0.753 62.429 63.100 0.138 0.000 0.771 33 P CB 1.164 32.950 31.700 0.142 0.000 0.864 34 I N 0.268 120.909 120.570 0.118 0.000 2.315 34 I HA -0.325 3.910 4.170 0.107 0.000 0.251 34 I C 0.048 176.286 176.117 0.202 0.000 1.125 34 I CA 1.720 63.095 61.300 0.125 0.000 1.392 34 I CB 0.242 38.300 38.000 0.096 0.000 1.065 34 I HN 0.132 8.406 8.210 0.106 0.000 0.424 35 H N -3.209 115.888 119.070 0.046 0.000 3.014 35 H HA 0.188 4.765 4.556 0.035 0.000 0.337 35 H C -2.013 173.339 175.328 0.041 0.000 1.320 35 H CA -1.014 55.056 56.048 0.037 0.000 1.128 35 H CB 3.241 33.017 29.762 0.024 0.000 1.862 35 H HN -0.676 7.692 8.280 0.180 0.021 0.536 36 T N -3.020 111.308 114.554 -0.376 0.000 2.982 36 T HA 0.242 4.554 4.350 -0.064 0.000 0.321 36 T C -0.659 173.892 174.700 -0.248 0.000 1.229 36 T CA -1.116 60.867 62.100 -0.195 0.000 1.044 36 T CB 2.648 71.448 68.868 -0.113 0.000 1.184 36 T HN -0.044 7.588 8.240 -1.014 0.000 0.477 37 H N 3.464 122.441 119.070 -0.156 0.000 2.357 37 H HA -0.158 4.348 4.556 -0.085 0.000 0.296 37 H C 0.096 175.350 175.328 -0.124 0.000 1.108 37 H CA 1.676 57.658 56.048 -0.111 0.000 1.273 37 H CB 0.457 30.176 29.762 -0.072 0.000 1.367 37 H HN 0.367 8.689 8.280 0.071 0.000 0.498 38 G N -4.862 103.918 108.800 -0.034 0.000 2.721 38 G HA2 -0.084 3.799 3.960 -0.129 0.000 0.296 38 G HA3 -0.084 3.868 3.960 -0.014 0.000 0.296 38 G C -2.107 172.747 174.900 -0.077 0.000 1.383 38 G CA -1.010 44.047 45.100 -0.071 0.000 0.788 38 G HN -0.553 7.738 8.290 0.010 0.005 0.500 39 L N 0.386 121.569 121.223 -0.067 0.000 2.640 39 L HA -0.143 4.160 4.340 -0.062 0.000 0.280 39 L C -0.110 176.710 176.870 -0.083 0.000 1.229 39 L CA 0.556 55.358 54.840 -0.063 0.000 0.919 39 L CB 0.631 42.662 42.059 -0.048 0.000 1.168 39 L HN 0.164 8.358 8.230 -0.059 0.000 0.496 40 I N 6.439 126.949 120.570 -0.100 0.000 2.505 40 I HA -0.113 4.092 4.170 -0.199 -0.154 0.287 40 I C 0.437 176.433 176.117 -0.202 0.000 1.104 40 I CA 0.853 62.039 61.300 -0.189 0.000 1.387 40 I CB -0.289 37.565 38.000 -0.243 0.000 1.404 40 I HN 0.332 8.499 8.210 -0.071 0.000 0.528 41 R N 6.836 127.213 120.500 -0.204 0.000 2.062 41 R HA -0.204 4.071 4.340 -0.109 0.000 0.229 41 R C 0.239 176.425 176.300 -0.189 0.000 1.128 41 R CA 1.733 57.741 56.100 -0.154 0.000 0.960 41 R CB 0.812 31.040 30.300 -0.120 0.000 0.855 41 R HN 0.196 8.344 8.270 -0.204 0.000 0.432 42 E N -7.678 112.330 120.200 -0.321 0.000 2.388 42 E HA 0.121 4.317 4.350 -0.256 0.000 0.269 42 E C -2.607 173.681 176.600 -0.520 0.000 1.172 42 E CA -0.966 55.252 56.400 -0.303 0.000 0.887 42 E CB 1.602 31.251 29.700 -0.085 0.000 1.544 42 E HN -0.854 7.282 8.360 -0.373 0.000 0.451 43 Y N -2.593 117.744 120.300 0.062 0.000 2.338 43 Y HA 0.581 5.249 4.550 -0.030 -0.137 0.333 43 Y C -0.639 175.283 175.900 0.037 0.000 0.968 43 Y CA -1.311 56.821 58.100 0.054 0.000 1.123 43 Y CB 2.423 41.021 38.460 0.229 0.000 1.165 43 Y HN -0.303 8.099 8.280 0.203 0.000 0.452 44 I N 3.113 123.726 120.570 0.072 0.000 2.532 44 I HA 0.559 5.016 4.170 0.138 -0.204 0.292 44 I C -1.467 174.721 176.117 0.119 0.000 1.014 44 I CA -2.062 59.299 61.300 0.102 0.000 1.340 44 I CB 3.135 41.185 38.000 0.084 0.000 1.422 44 I HN 0.232 8.430 8.210 -0.021 0.000 0.528 45 V N 2.904 122.939 119.914 0.202 0.000 2.380 45 V HA 0.734 5.104 4.120 0.132 -0.170 0.286 45 V C -1.519 174.790 176.094 0.358 0.000 1.015 45 V CA -1.987 60.442 62.300 0.215 0.000 0.834 45 V CB 2.041 33.988 31.823 0.206 0.000 1.009 45 V HN 0.184 8.509 8.190 0.226 0.000 0.428 46 E N 8.371 128.770 120.200 0.332 0.000 2.216 46 E HA 0.632 5.328 4.350 0.222 -0.212 0.279 46 E C -1.155 175.734 176.600 0.483 0.000 0.997 46 E CA -1.600 54.964 56.400 0.273 0.000 0.817 46 E CB 2.913 32.561 29.700 -0.086 0.000 1.096 46 E HN 0.611 9.168 8.360 0.328 0.000 0.393 47 Y N 0.051 120.540 120.300 0.315 0.000 2.534 47 Y HA 1.151 6.008 4.550 0.140 -0.223 0.345 47 Y C -1.793 173.916 175.900 -0.319 0.000 1.031 47 Y CA -3.023 55.127 58.100 0.084 0.000 1.022 47 Y CB 3.580 42.071 38.460 0.051 0.000 1.292 47 Y HN 0.105 8.267 8.280 -0.197 0.000 0.459 48 S N 0.322 115.608 115.700 -0.691 0.000 2.535 48 S HA 0.318 4.448 4.470 -0.567 0.000 0.272 48 S C -1.209 173.073 174.600 -0.531 0.000 1.149 48 S CA -0.850 56.763 58.200 -0.977 0.000 0.888 48 S CB 2.431 64.123 63.200 -2.513 0.000 1.110 48 S HN 0.215 8.257 8.310 -0.446 0.000 0.463 49 R N 6.333 126.617 120.500 -0.359 0.000 2.489 49 R HA -0.139 3.728 4.340 -0.788 0.000 0.287 49 R C 0.705 176.771 176.300 -0.390 0.000 1.053 49 R CA 0.933 56.730 56.100 -0.505 0.000 1.036 49 R CB 0.350 30.381 30.300 -0.448 0.000 0.966 49 R HN 0.714 8.821 8.270 -0.272 0.000 0.432 50 S N 4.712 120.204 115.700 -0.346 0.000 2.421 50 S HA -0.342 4.033 4.470 -0.159 0.000 0.239 50 S C 0.578 175.081 174.600 -0.161 0.000 1.054 50 S CA 3.050 61.129 58.200 -0.202 0.000 1.035 50 S CB 0.191 63.295 63.200 -0.160 0.000 0.840 50 S HN -0.199 7.856 8.310 -0.426 0.000 0.475 51 G N -1.137 107.552 108.800 -0.185 0.000 4.662 51 G HA2 0.191 4.094 3.960 -0.095 0.000 0.328 51 G HA3 0.191 4.082 3.960 -0.114 0.000 0.328 51 G C -2.391 172.431 174.900 -0.129 0.000 1.451 51 G CA -0.439 44.585 45.100 -0.128 0.000 1.154 51 G HN -0.004 8.106 8.290 -0.244 0.034 0.547 52 S N -1.289 114.328 115.700 -0.139 0.000 2.586 52 S HA 0.064 4.484 4.470 -0.084 0.000 0.296 52 S C -0.403 174.119 174.600 -0.130 0.000 1.120 52 S CA 0.108 58.232 58.200 -0.127 0.000 0.927 52 S CB 1.925 65.035 63.200 -0.151 0.000 1.114 52 S HN -0.635 7.589 8.310 -0.144 0.000 0.453 53 K N 5.920 126.291 120.400 -0.048 0.000 2.911 53 K HA 0.040 4.410 4.320 0.084 0.000 0.239 53 K C -1.329 175.297 176.600 0.044 0.000 1.090 53 K CA -0.040 56.266 56.287 0.031 0.000 1.225 53 K CB -0.175 32.354 32.500 0.048 0.000 1.087 53 K HN 0.300 8.528 8.250 -0.037 0.000 0.464 54 M N 0.812 120.367 119.600 -0.074 0.000 2.053 54 M HA 0.164 4.668 4.480 0.040 0.000 0.297 54 M C -1.850 174.340 176.300 -0.183 0.000 0.921 54 M CA -0.893 54.374 55.300 -0.056 0.000 0.918 54 M CB 1.575 34.137 32.600 -0.062 0.000 1.499 54 M HN -0.933 7.132 8.290 -0.181 0.117 0.422 55 W N 3.184 124.394 121.300 -0.150 0.000 2.433 55 W HA 0.386 5.094 4.660 -0.263 -0.206 0.315 55 W C -0.362 175.966 176.519 -0.318 0.000 1.087 55 W CA -1.225 55.976 57.345 -0.241 0.000 1.205 55 W CB 1.506 30.830 29.460 -0.227 0.000 1.288 55 W HN 0.235 8.570 8.180 0.258 0.000 0.504 56 A N 5.696 128.255 122.820 -0.435 0.000 2.273 56 A HA 0.545 4.740 4.320 -0.208 0.000 0.315 56 A C -1.848 175.500 177.584 -0.394 0.000 1.256 56 A CA -1.305 50.424 52.037 -0.514 0.000 0.851 56 A CB 1.685 20.235 19.000 -0.750 0.000 1.172 56 A HN 0.751 8.466 8.150 -0.725 0.000 0.508 57 S N 3.523 119.199 115.700 -0.040 0.000 2.509 57 S HA 0.646 5.476 4.470 0.186 -0.248 0.297 57 S C -0.130 174.569 174.600 0.164 0.000 1.118 57 S CA -1.251 57.023 58.200 0.123 0.000 1.074 57 S CB 1.926 65.219 63.200 0.154 0.000 1.038 57 S HN 0.347 8.644 8.310 -0.020 0.000 0.498 58 Q N 0.908 120.840 119.800 0.219 0.000 2.456 58 Q HA 0.273 4.695 4.340 0.138 0.000 0.284 58 Q C -1.265 174.828 176.000 0.156 0.000 1.061 58 Q CA -1.344 54.566 55.803 0.179 0.000 0.799 58 Q CB 2.822 31.683 28.738 0.206 0.000 1.445 58 Q HN 0.051 8.477 8.270 0.259 0.000 0.411 59 R N 0.016 120.584 120.500 0.112 0.000 2.410 59 R HA 0.086 4.490 4.340 0.108 0.000 0.288 59 R C -0.338 176.026 176.300 0.107 0.000 1.051 59 R CA -1.123 55.036 56.100 0.098 0.000 1.021 59 R CB 0.039 30.373 30.300 0.057 0.000 1.032 59 R HN 0.305 8.633 8.270 0.096 0.000 0.481 60 A N 2.729 125.637 122.820 0.146 0.000 2.353 60 A HA 0.352 4.695 4.320 0.038 0.000 0.299 60 A C -1.125 176.541 177.584 0.136 0.000 1.089 60 A CA -0.818 51.296 52.037 0.129 0.000 0.736 60 A CB 2.829 21.977 19.000 0.247 0.000 1.195 60 A HN -0.036 8.217 8.150 0.171 0.000 0.447 61 A N 5.135 127.968 122.820 0.022 0.000 1.897 61 A HA -0.129 4.238 4.320 0.079 0.000 0.215 61 A C 0.416 178.022 177.584 0.036 0.000 1.181 61 A CA 1.680 53.737 52.037 0.033 0.000 0.620 61 A CB -0.072 18.915 19.000 -0.021 0.000 0.821 61 A HN 0.595 8.721 8.150 -0.040 0.000 0.443 62 S N -2.080 113.537 115.700 -0.138 0.000 2.694 62 S HA 0.159 4.559 4.470 -0.117 0.000 0.278 62 S C -0.180 174.219 174.600 -0.334 0.000 1.152 62 S CA -1.587 56.468 58.200 -0.241 0.000 1.010 62 S CB 1.305 64.244 63.200 -0.434 0.000 1.104 62 S HN -0.212 7.956 8.310 -0.237 0.000 0.547 63 N N -0.494 117.887 118.700 -0.533 0.000 2.362 63 N HA 0.111 4.316 4.740 -0.891 0.000 0.211 63 N C -1.662 172.614 175.510 -2.056 0.000 1.170 63 N CA 0.525 52.933 53.050 -1.071 0.000 0.828 63 N CB -0.229 37.788 38.487 -0.784 0.000 1.034 63 N HN 0.098 8.249 8.380 -0.381 0.000 0.475 64 F N -5.541 113.490 119.950 -1.532 0.000 2.713 64 F HA 0.799 4.010 4.527 -2.403 -0.126 0.311 64 F C -2.683 172.819 175.800 -0.496 0.000 1.141 64 F CA -1.795 55.295 58.000 -1.516 0.000 0.939 64 F CB 3.041 40.962 39.000 -1.798 0.000 1.325 64 F HN -0.757 6.806 8.300 -1.019 0.126 0.453 65 T N -0.702 113.882 114.554 0.050 0.000 2.754 65 T HA 0.320 4.519 4.350 -0.252 0.000 0.296 65 T C -2.329 172.529 174.700 0.265 0.000 1.205 65 T CA -2.438 59.709 62.100 0.078 0.000 1.009 65 T CB 2.826 71.821 68.868 0.213 0.000 1.368 65 T HN 0.351 8.764 8.240 0.288 0.000 0.509 66 E N 2.354 122.634 120.200 0.133 0.000 2.267 66 E HA 0.309 4.859 4.350 0.121 -0.128 0.248 66 E C -0.921 175.658 176.600 -0.036 0.000 0.899 66 E CA -0.638 55.817 56.400 0.093 0.000 0.764 66 E CB 1.239 31.006 29.700 0.112 0.000 1.227 66 E HN 0.295 8.696 8.360 0.068 0.000 0.421 67 I N 6.339 126.820 120.570 -0.149 0.000 2.311 67 I HA 0.007 3.961 4.170 -0.360 0.000 0.297 67 I C -0.907 175.034 176.117 -0.293 0.000 1.131 67 I CA 0.327 61.397 61.300 -0.384 0.000 1.289 67 I CB -1.107 36.413 38.000 -0.800 0.000 1.446 67 I HN 0.938 8.991 8.210 -0.104 0.094 0.524 68 K N 8.787 129.082 120.400 -0.176 0.000 2.419 68 K HA 0.250 4.614 4.320 -0.129 -0.122 0.246 68 K C -0.423 176.117 176.600 -0.101 0.000 1.037 68 K CA -0.876 55.341 56.287 -0.116 0.000 0.982 68 K CB 0.996 33.466 32.500 -0.050 0.000 1.283 68 K HN -0.300 7.870 8.250 -0.133 0.000 0.500 69 N N -4.663 114.001 118.700 -0.059 0.000 2.783 69 N HA -0.399 4.335 4.740 -0.010 0.000 0.247 69 N C -1.232 174.255 175.510 -0.038 0.000 1.089 69 N CA 1.085 54.121 53.050 -0.023 0.000 0.690 69 N CB -2.466 36.030 38.487 0.015 0.000 0.991 69 N HN 0.329 8.679 8.380 -0.051 0.000 0.552 70 L N -4.673 116.491 121.223 -0.098 0.000 2.286 70 L HA 0.348 4.658 4.340 -0.050 0.000 0.265 70 L C -0.521 176.371 176.870 0.037 0.000 1.012 70 L CA -1.613 53.144 54.840 -0.139 0.000 0.818 70 L CB 3.038 44.764 42.059 -0.555 0.000 1.337 70 L HN -0.007 8.073 8.230 -0.100 0.090 0.438 71 L N 0.038 121.403 121.223 0.235 0.000 2.292 71 L HA 0.302 4.707 4.340 0.108 0.000 0.284 71 L C -0.564 176.418 176.870 0.186 0.000 1.065 71 L CA -1.100 53.855 54.840 0.192 0.000 0.806 71 L CB 0.137 42.301 42.059 0.174 0.000 1.175 71 L HN -0.131 8.395 8.230 0.494 0.000 0.431 72 V N 0.410 120.380 119.914 0.094 0.000 2.963 72 V HA -0.171 3.995 4.120 0.076 0.000 0.306 72 V C 0.481 176.615 176.094 0.066 0.000 1.077 72 V CA 0.454 62.796 62.300 0.070 0.000 1.124 72 V CB 0.651 32.496 31.823 0.037 0.000 0.987 72 V HN 0.193 8.424 8.190 0.068 0.000 0.487 73 N N -1.095 117.638 118.700 0.056 0.000 2.725 73 N HA -0.412 4.543 4.740 0.034 -0.195 0.251 73 N C -1.531 173.996 175.510 0.028 0.000 1.031 73 N CA 1.532 54.603 53.050 0.036 0.000 0.720 73 N CB -1.136 37.363 38.487 0.020 0.000 0.930 73 N HN 0.404 8.808 8.380 0.055 0.008 0.543 74 T N -0.742 113.844 114.554 0.053 0.000 2.952 74 T HA 0.131 4.447 4.350 -0.057 0.000 0.305 74 T C -1.145 173.528 174.700 -0.044 0.000 1.064 74 T CA -0.793 61.291 62.100 -0.027 0.000 1.008 74 T CB 3.066 71.890 68.868 -0.072 0.000 1.078 74 T HN 0.179 8.482 8.240 0.104 0.000 0.459 75 L N 7.416 128.562 121.223 -0.128 0.000 2.477 75 L HA -0.044 4.436 4.340 0.001 -0.139 0.272 75 L C -1.731 174.999 176.870 -0.233 0.000 1.157 75 L CA 0.451 55.232 54.840 -0.098 0.000 0.889 75 L CB -0.200 41.808 42.059 -0.085 0.000 1.158 75 L HN 0.651 8.800 8.230 -0.135 0.000 0.473 76 Y N 6.669 126.958 120.300 -0.019 0.000 2.361 76 Y HA 0.211 4.721 4.550 -0.066 0.000 0.337 76 Y C -0.548 175.347 175.900 -0.008 0.000 0.965 76 Y CA -1.066 57.016 58.100 -0.030 0.000 1.091 76 Y CB 3.987 42.440 38.460 -0.013 0.000 1.182 76 Y HN 0.791 9.056 8.280 0.154 0.107 0.450 77 T N 7.447 122.062 114.554 0.101 0.000 2.743 77 T HA 0.432 5.064 4.350 0.140 -0.198 0.293 77 T C -0.859 173.966 174.700 0.207 0.000 0.945 77 T CA -0.414 61.759 62.100 0.121 0.000 1.030 77 T CB 0.115 69.044 68.868 0.102 0.000 0.912 77 T HN 0.166 8.402 8.240 -0.007 0.000 0.483 78 V N 6.456 126.513 119.914 0.238 0.000 2.715 78 V HA 0.774 5.259 4.120 0.352 -0.153 0.310 78 V C -1.563 174.678 176.094 0.244 0.000 1.054 78 V CA -1.891 60.574 62.300 0.275 0.000 0.928 78 V CB 2.877 34.835 31.823 0.225 0.000 1.007 78 V HN 0.824 9.135 8.190 0.201 0.000 0.437 79 R N 1.730 122.367 120.500 0.229 0.000 2.535 79 R HA 0.480 4.900 4.340 0.134 0.000 0.274 79 R C -2.603 173.792 176.300 0.158 0.000 1.090 79 R CA -0.791 55.404 56.100 0.159 0.000 0.930 79 R CB 3.315 33.663 30.300 0.080 0.000 1.223 79 R HN 0.718 9.152 8.270 0.273 0.000 0.441 80 V N 2.558 122.470 119.914 -0.002 0.000 2.630 80 V HA 0.975 5.196 4.120 -0.152 -0.192 0.305 80 V C -1.697 174.341 176.094 -0.093 0.000 1.046 80 V CA -2.504 59.634 62.300 -0.269 0.000 0.934 80 V CB 3.384 34.488 31.823 -1.198 0.000 1.003 80 V HN 0.761 8.943 8.190 -0.013 0.000 0.451 81 A N 3.258 125.951 122.820 -0.211 0.000 2.422 81 A HA 0.581 4.710 4.320 -0.319 0.000 0.302 81 A C -2.637 174.794 177.584 -0.255 0.000 1.041 81 A CA -1.655 50.129 52.037 -0.422 0.000 0.708 81 A CB 3.965 22.196 19.000 -1.281 0.000 1.257 81 A HN 0.729 8.767 8.150 -0.187 0.000 0.414 82 A N 3.087 125.805 122.820 -0.169 0.000 2.354 82 A HA 0.218 4.536 4.320 -0.004 0.000 0.281 82 A C -1.405 176.035 177.584 -0.241 0.000 1.174 82 A CA -0.590 51.390 52.037 -0.095 0.000 0.828 82 A CB 0.645 19.655 19.000 0.018 0.000 1.099 82 A HN 0.648 8.682 8.150 -0.193 0.000 0.516 83 V N 5.480 125.214 119.914 -0.301 0.000 2.539 83 V HA 0.502 4.628 4.120 -0.238 -0.149 0.292 83 V C 0.064 176.022 176.094 -0.226 0.000 1.045 83 V CA -0.872 61.276 62.300 -0.253 0.000 0.945 83 V CB 1.828 33.519 31.823 -0.220 0.000 0.993 83 V HN 0.035 7.982 8.190 -0.405 0.000 0.464 84 T N 1.176 115.631 114.554 -0.165 0.000 2.916 84 T HA 0.532 4.804 4.350 -0.131 0.000 0.292 84 T C -0.125 174.519 174.700 -0.093 0.000 1.064 84 T CA -2.436 59.592 62.100 -0.120 0.000 1.011 84 T CB 3.208 72.026 68.868 -0.083 0.000 1.152 84 T HN 0.607 8.636 8.240 -0.162 0.114 0.510 85 S N 1.507 117.169 115.700 -0.063 0.000 2.422 85 S HA -0.410 4.029 4.470 -0.053 0.000 0.241 85 S C 1.344 175.912 174.600 -0.053 0.000 1.076 85 S CA 3.054 61.225 58.200 -0.047 0.000 1.066 85 S CB -0.097 63.090 63.200 -0.022 0.000 0.890 85 S HN 0.662 8.939 8.310 -0.055 0.000 0.465 86 R N -0.261 120.201 120.500 -0.064 0.000 2.060 86 R HA -0.077 4.224 4.340 -0.065 0.000 0.225 86 R C 0.014 176.262 176.300 -0.087 0.000 1.155 86 R CA 0.552 56.604 56.100 -0.080 0.000 0.930 86 R CB 0.657 30.886 30.300 -0.119 0.000 0.829 86 R HN -0.319 7.892 8.270 -0.060 0.024 0.433 87 G N -4.280 104.455 108.800 -0.109 0.000 2.450 87 G HA2 0.084 3.984 3.960 -0.101 0.000 0.273 87 G HA3 0.084 3.982 3.960 -0.104 0.000 0.273 87 G C -2.668 172.137 174.900 -0.157 0.000 1.221 87 G CA -0.482 44.549 45.100 -0.115 0.000 0.900 87 G HN -0.825 7.393 8.290 -0.120 0.000 0.483 88 I N 0.440 120.902 120.570 -0.181 0.000 2.474 88 I HA -0.088 3.902 4.170 -0.299 0.000 0.287 88 I C 0.598 176.526 176.117 -0.314 0.000 1.048 88 I CA 0.869 61.996 61.300 -0.287 0.000 1.383 88 I CB 0.623 38.416 38.000 -0.346 0.000 1.412 88 I HN 0.210 8.333 8.210 -0.144 0.000 0.531 89 G N 4.468 113.048 108.800 -0.367 0.000 2.736 89 G HA2 0.200 4.018 3.960 -0.236 0.000 0.229 89 G HA3 0.200 4.020 3.960 -0.234 0.000 0.229 89 G C -1.483 173.170 174.900 -0.412 0.000 1.380 89 G CA -2.045 42.873 45.100 -0.303 0.000 1.040 89 G HN -0.302 7.753 8.290 -0.392 0.000 0.568 90 N N -0.993 117.557 118.700 -0.250 0.000 2.265 90 N HA -0.281 4.377 4.740 -0.136 0.000 0.231 90 N C -0.725 174.615 175.510 -0.282 0.000 1.266 90 N CA 1.575 54.514 53.050 -0.185 0.000 0.862 90 N CB 0.731 39.181 38.487 -0.061 0.000 1.100 90 N HN 0.041 8.380 8.380 -0.172 -0.062 0.439 91 W N -1.562 119.702 121.300 -0.061 0.000 2.390 91 W HA -0.075 4.535 4.660 -0.084 0.000 0.312 91 W C 0.231 176.716 176.519 -0.056 0.000 1.123 91 W CA -0.902 56.398 57.345 -0.076 0.000 1.202 91 W CB 1.181 30.578 29.460 -0.105 0.000 1.251 91 W HN 0.069 8.345 8.180 0.161 0.000 0.511 92 S N 1.915 117.730 115.700 0.192 0.000 2.576 92 S HA -0.106 4.412 4.470 0.080 0.000 0.272 92 S C 0.381 175.056 174.600 0.125 0.000 1.352 92 S CA 0.207 58.472 58.200 0.108 0.000 1.021 92 S CB 1.017 64.242 63.200 0.042 0.000 0.887 92 S HN 0.501 8.932 8.310 0.200 0.000 0.542 93 D N 3.087 123.545 120.400 0.096 0.000 2.422 93 D HA -0.175 4.514 4.640 0.082 0.000 0.283 93 D C 0.091 176.448 176.300 0.096 0.000 1.428 93 D CA 1.382 55.435 54.000 0.088 0.000 1.117 93 D CB -0.981 39.865 40.800 0.077 0.000 1.120 93 D HN 0.270 8.692 8.370 0.086 0.000 0.543 94 S N 1.983 117.739 115.700 0.093 0.000 2.599 94 S HA -0.330 4.362 4.470 0.125 -0.147 0.303 94 S C -0.094 174.574 174.600 0.113 0.000 1.267 94 S CA 1.122 59.387 58.200 0.109 0.000 1.055 94 S CB 0.633 63.891 63.200 0.097 0.000 0.790 94 S HN -0.093 8.267 8.310 0.082 0.000 0.500 95 K N 2.273 122.752 120.400 0.132 0.000 2.395 95 K HA 0.406 4.786 4.320 0.099 0.000 0.247 95 K C -1.401 175.272 176.600 0.122 0.000 0.973 95 K CA -1.869 54.489 56.287 0.118 0.000 0.828 95 K CB 4.077 36.650 32.500 0.122 0.000 1.272 95 K HN 0.497 8.839 8.250 0.153 0.000 0.439 96 S N -0.082 115.677 115.700 0.097 0.000 2.513 96 S HA 0.668 5.363 4.470 0.104 -0.162 0.299 96 S C -0.954 173.696 174.600 0.083 0.000 1.087 96 S CA -1.552 56.700 58.200 0.088 0.000 1.012 96 S CB 2.291 65.527 63.200 0.061 0.000 1.044 96 S HN 0.138 8.499 8.310 0.085 0.000 0.485 97 I N 2.327 122.953 120.570 0.094 0.000 2.644 97 I HA 0.309 4.518 4.170 0.065 0.000 0.291 97 I C -2.136 174.038 176.117 0.094 0.000 1.180 97 I CA -0.670 60.681 61.300 0.085 0.000 1.040 97 I CB 3.684 41.737 38.000 0.088 0.000 1.255 97 I HN 0.467 8.744 8.210 0.111 0.000 0.422 98 T N 10.971 125.564 114.554 0.065 0.000 2.749 98 T HA 0.128 4.675 4.350 0.073 -0.153 0.295 98 T C -0.182 174.560 174.700 0.071 0.000 0.936 98 T CA 0.121 62.259 62.100 0.063 0.000 1.060 98 T CB 0.626 69.513 68.868 0.032 0.000 0.904 98 T HN 0.281 8.552 8.240 0.050 0.000 0.500 99 T N 4.637 119.255 114.554 0.107 0.000 2.701 99 T HA 0.030 4.416 4.350 0.061 0.000 0.303 99 T C -1.132 173.598 174.700 0.051 0.000 1.030 99 T CA -0.130 62.021 62.100 0.085 0.000 1.010 99 T CB 1.003 69.946 68.868 0.125 0.000 1.007 99 T HN 0.135 8.363 8.240 0.151 0.102 0.532 100 I N -7.769 112.821 120.570 0.033 0.000 3.074 100 I HA 0.308 4.492 4.170 0.023 0.000 0.310 100 I C -1.338 174.789 176.117 0.017 0.000 1.153 100 I CA -2.514 58.799 61.300 0.021 0.000 0.993 100 I CB 3.965 41.971 38.000 0.010 0.000 1.237 100 I HN -0.095 8.132 8.210 0.028 0.000 0.443 101 K N 3.185 123.593 120.400 0.013 0.000 2.403 101 K HA 0.075 4.403 4.320 0.012 0.000 0.235 101 K C -0.136 176.467 176.600 0.005 0.000 1.142 101 K CA -0.922 55.371 56.287 0.010 0.000 1.114 101 K CB -1.418 31.089 32.500 0.011 0.000 1.777 101 K HN 0.390 8.647 8.250 0.012 0.000 0.424 102 G N 4.155 112.956 108.800 0.002 0.000 2.854 102 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.686 102 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 102 G C -0.379 174.520 174.900 -0.003 0.000 1.202 102 G CA -0.243 44.856 45.100 -0.001 0.000 0.878 102 G HN -0.448 7.844 8.290 0.002 0.000 0.583 103 S N 2.090 117.786 115.700 -0.006 0.000 2.481 103 S HA 0.116 4.583 4.470 -0.006 0.000 0.243 103 S C 0.128 174.723 174.600 -0.007 0.000 1.152 103 S CA -0.960 57.236 58.200 -0.007 0.000 1.168 103 S CB 0.086 63.279 63.200 -0.011 0.000 0.835 103 S HN 0.217 8.523 8.310 -0.007 0.000 0.474 104 G N 1.452 110.249 108.800 -0.005 0.000 2.828 104 G HA2 0.370 4.326 3.960 -0.006 0.000 0.244 104 G HA3 0.370 4.327 3.960 -0.004 0.000 0.244 104 G C -1.797 173.101 174.900 -0.004 0.000 1.365 104 G CA -1.674 43.422 45.100 -0.005 0.000 1.041 104 G HN -0.128 8.080 8.290 -0.004 0.080 0.560 105 P HA 0.138 4.556 4.420 -0.004 0.000 0.273 105 P C -1.281 176.018 177.300 -0.002 0.000 1.250 105 P CA -0.370 62.728 63.100 -0.003 0.000 0.793 105 P CB 1.057 32.755 31.700 -0.003 0.000 1.011 106 S N 0.340 116.039 115.700 -0.002 0.000 2.601 106 S HA 0.196 4.665 4.470 -0.001 0.000 0.312 106 S C -0.607 173.992 174.600 -0.001 0.000 1.107 106 S CA -0.389 57.810 58.200 -0.002 0.000 1.129 106 S CB 0.653 63.852 63.200 -0.002 0.000 0.982 106 S HN -0.010 8.298 8.310 -0.002 0.000 0.469 107 S N 4.182 119.882 115.700 -0.001 0.000 2.500 107 S HA 0.348 4.817 4.470 -0.001 0.000 0.301 107 S C -0.603 173.997 174.600 -0.001 0.000 1.092 107 S CA 0.078 58.277 58.200 -0.001 0.000 1.030 107 S CB 1.388 64.587 63.200 -0.001 0.000 1.031 107 S HN 0.420 8.729 8.310 -0.001 0.000 0.483 108 G N 0.000 108.800 108.800 -0.001 0.000 5.446 108 G HA2 0.000 nan 3.960 nan 0.000 0.244 108 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 108 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 108 G HN 0.000 8.290 8.290 -0.001 0.000 0.925