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 2d9i_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQNV LDLHGLHVDE ALEHLMRVLE KKTEEFKQNG GKPYLSVITG DATA SEQUENCE RGNHSQGGVA RIKPAVIKYL ISHSFRFSEI KPGCLKVMLK SGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N 1.420 117.128 115.700 0.013 0.000 2.572 2 S HA -0.062 4.414 4.470 0.010 0.000 0.262 2 S C -0.222 174.385 174.600 0.013 0.000 1.375 2 S CA 0.096 58.303 58.200 0.012 0.000 0.996 2 S CB 0.806 64.013 63.200 0.012 0.000 0.892 2 S HN -0.079 8.238 8.310 0.013 0.000 0.562 3 S N 0.453 116.159 115.700 0.011 0.000 2.690 3 S HA 0.117 4.594 4.470 0.012 0.000 0.291 3 S C 0.237 174.843 174.600 0.010 0.000 1.138 3 S CA -0.431 57.775 58.200 0.010 0.000 1.013 3 S CB 0.876 64.081 63.200 0.008 0.000 1.053 3 S HN 0.199 8.515 8.310 0.009 0.000 0.539 4 G N 0.313 109.118 108.800 0.009 0.000 3.175 4 G HA2 0.318 4.284 3.960 0.010 0.000 0.255 4 G HA3 0.318 4.283 3.960 0.008 0.000 0.255 4 G C -1.318 173.585 174.900 0.005 0.000 1.352 4 G CA -0.850 44.255 45.100 0.008 0.000 1.037 4 G HN -0.030 8.266 8.290 0.009 0.000 0.556 5 S N 0.733 116.436 115.700 0.005 0.000 2.566 5 S HA -0.050 4.422 4.470 0.003 0.000 0.280 5 S C 0.329 174.930 174.600 0.001 0.000 1.343 5 S CA 0.318 58.520 58.200 0.004 0.000 1.036 5 S CB 1.070 64.273 63.200 0.006 0.000 0.866 5 S HN 0.165 8.479 8.310 0.006 0.000 0.526 6 S N 2.978 118.679 115.700 0.001 0.000 2.626 6 S HA -0.103 4.366 4.470 -0.000 0.000 0.257 6 S C 0.034 174.634 174.600 -0.001 0.000 1.288 6 S CA 0.609 58.809 58.200 -0.000 0.000 0.980 6 S CB 0.789 63.990 63.200 0.000 0.000 0.975 6 S HN 0.033 8.344 8.310 0.002 0.000 0.577 7 G N -1.090 107.709 108.800 -0.002 0.000 3.067 7 G HA2 -0.162 3.796 3.960 -0.003 0.000 0.686 7 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.686 7 G C -1.632 173.263 174.900 -0.008 0.000 1.119 7 G CA -0.777 44.321 45.100 -0.004 0.000 0.790 7 G HN -0.166 8.123 8.290 -0.002 0.000 0.605 8 Q N 1.325 121.119 119.800 -0.010 0.000 2.337 8 Q HA -0.042 4.291 4.340 -0.011 0.000 0.270 8 Q C 0.134 176.121 176.000 -0.021 0.000 1.002 8 Q CA 0.147 55.942 55.803 -0.014 0.000 0.888 8 Q CB 0.758 29.487 28.738 -0.015 0.000 1.222 8 Q HN 0.147 8.412 8.270 -0.009 0.000 0.400 9 N N 3.158 121.843 118.700 -0.025 0.000 2.210 9 N HA 0.028 4.739 4.740 -0.048 0.000 0.203 9 N C -1.282 174.212 175.510 -0.027 0.000 1.175 9 N CA 0.826 53.852 53.050 -0.041 0.000 0.894 9 N CB 0.956 39.405 38.487 -0.064 0.000 1.041 9 N HN 0.400 8.770 8.380 -0.017 0.000 0.506 10 V N 0.512 120.418 119.914 -0.013 0.000 2.370 10 V HA 0.295 4.590 4.120 0.001 -0.174 0.283 10 V C -1.604 174.483 176.094 -0.013 0.000 1.023 10 V CA -1.760 60.538 62.300 -0.003 0.000 0.857 10 V CB 1.666 33.495 31.823 0.009 0.000 0.985 10 V HN -0.722 7.460 8.190 -0.012 0.000 0.443 11 L N 9.176 130.387 121.223 -0.019 0.000 2.287 11 L HA 0.478 4.792 4.340 -0.042 0.000 0.287 11 L C -2.117 174.747 176.870 -0.011 0.000 1.022 11 L CA -1.227 53.592 54.840 -0.034 0.000 0.814 11 L CB 2.812 44.838 42.059 -0.055 0.000 1.217 11 L HN 0.799 8.916 8.230 -0.017 0.103 0.420 12 D N 6.483 126.885 120.400 0.004 0.000 2.347 12 D HA 0.047 4.761 4.640 0.124 0.000 0.235 12 D C -0.705 175.623 176.300 0.046 0.000 1.149 12 D CA -0.141 53.917 54.000 0.097 0.000 0.850 12 D CB 0.370 41.280 40.800 0.183 0.000 1.061 12 D HN 0.272 8.628 8.370 -0.023 0.000 0.487 13 L N 0.888 122.159 121.223 0.081 0.000 2.298 13 L HA 0.127 4.446 4.340 -0.034 0.000 0.209 13 L C 0.488 177.380 176.870 0.035 0.000 1.084 13 L CA 0.235 55.089 54.840 0.023 0.000 0.816 13 L CB 0.818 42.887 42.059 0.017 0.000 0.967 13 L HN 0.839 9.029 8.230 0.113 0.108 0.460 14 H N 0.033 119.093 119.070 -0.018 0.000 3.157 14 H HA -0.293 4.346 4.556 0.001 -0.082 0.299 14 H C 0.984 176.310 175.328 -0.002 0.000 0.961 14 H CA 1.580 57.625 56.048 -0.004 0.000 1.428 14 H CB -0.465 29.298 29.762 0.001 0.000 1.459 14 H HN -0.505 7.982 8.280 0.346 0.000 0.566 15 G N 4.805 113.521 108.800 -0.139 0.000 2.391 15 G HA2 -0.377 3.519 3.960 -0.106 0.000 0.204 15 G HA3 -0.377 3.395 3.960 -0.313 0.000 0.204 15 G C -1.391 173.469 174.900 -0.066 0.000 1.012 15 G CA -0.362 44.636 45.100 -0.171 0.000 0.651 15 G HN 0.389 8.672 8.290 -0.011 0.000 0.494 16 L N -0.552 120.646 121.223 -0.041 0.000 2.448 16 L HA 0.220 4.582 4.340 0.038 0.000 0.258 16 L C -0.846 176.077 176.870 0.088 0.000 1.104 16 L CA -1.151 53.709 54.840 0.033 0.000 0.800 16 L CB 1.335 43.425 42.059 0.051 0.000 1.241 16 L HN -0.594 7.531 8.230 -0.066 0.065 0.472 17 H N -0.412 118.664 119.070 0.010 0.000 2.525 17 H HA 0.073 4.633 4.556 0.007 0.000 0.339 17 H C 1.812 177.147 175.328 0.011 0.000 1.109 17 H CA -0.591 55.462 56.048 0.008 0.000 1.352 17 H CB 2.466 32.231 29.762 0.005 0.000 1.461 17 H HN -0.090 8.307 8.280 0.196 0.000 0.533 18 V N 6.077 125.724 119.914 -0.445 0.000 2.252 18 V HA -0.512 3.511 4.120 -0.161 0.000 0.255 18 V C 1.625 177.637 176.094 -0.135 0.000 1.071 18 V CA 4.818 66.952 62.300 -0.276 0.000 1.050 18 V CB -0.201 31.421 31.823 -0.334 0.000 0.654 18 V HN 0.853 8.583 8.190 -0.767 0.000 0.448 19 D N -1.588 118.758 120.400 -0.090 0.000 2.092 19 D HA -0.379 4.257 4.640 -0.006 0.000 0.193 19 D C 2.168 178.475 176.300 0.012 0.000 0.994 19 D CA 3.538 57.551 54.000 0.022 0.000 0.828 19 D CB -0.539 40.339 40.800 0.131 0.000 0.963 19 D HN -0.620 7.631 8.370 -0.201 -0.002 0.450 20 E N -0.894 119.341 120.200 0.059 0.000 2.017 20 E HA -0.327 3.995 4.350 -0.046 0.000 0.193 20 E C 2.253 178.894 176.600 0.069 0.000 0.997 20 E CA 2.934 59.359 56.400 0.042 0.000 0.804 20 E CB -0.159 29.614 29.700 0.123 0.000 0.757 20 E HN -0.118 8.254 8.360 0.130 0.065 0.448 21 A N 0.101 122.971 122.820 0.084 0.000 1.915 21 A HA -0.388 4.007 4.320 0.125 0.000 0.220 21 A C 2.220 179.802 177.584 -0.004 0.000 1.198 21 A CA 3.303 55.376 52.037 0.061 0.000 0.647 21 A CB -0.726 18.276 19.000 0.004 0.000 0.825 21 A HN 0.322 8.407 8.150 0.068 0.105 0.456 22 L N -1.944 119.242 121.223 -0.062 0.000 1.955 22 L HA -0.579 3.640 4.340 -0.201 0.000 0.213 22 L C 2.371 179.136 176.870 -0.176 0.000 1.072 22 L CA 3.413 58.165 54.840 -0.146 0.000 0.755 22 L CB -0.318 41.676 42.059 -0.110 0.000 0.888 22 L HN -0.049 8.150 8.230 -0.049 0.002 0.432 23 E N -2.379 117.741 120.200 -0.132 0.000 2.114 23 E HA -0.444 3.827 4.350 -0.131 0.000 0.199 23 E C 2.931 179.436 176.600 -0.159 0.000 1.008 23 E CA 3.077 59.385 56.400 -0.154 0.000 0.810 23 E CB -0.559 29.034 29.700 -0.177 0.000 0.739 23 E HN -0.513 7.787 8.360 -0.100 0.000 0.456 24 H N -0.462 118.552 119.070 -0.094 0.000 2.353 24 H HA -0.201 4.315 4.556 -0.068 0.000 0.300 24 H C 2.540 177.794 175.328 -0.123 0.000 1.090 24 H CA 3.338 59.334 56.048 -0.087 0.000 1.327 24 H CB 0.025 29.745 29.762 -0.069 0.000 1.383 24 H HN 0.117 8.342 8.280 -0.081 0.007 0.508 25 L N -1.042 120.152 121.223 -0.048 0.000 2.127 25 L HA -0.304 3.965 4.340 -0.119 0.000 0.211 25 L C 1.896 178.639 176.870 -0.211 0.000 1.089 25 L CA 3.414 58.155 54.840 -0.166 0.000 0.757 25 L CB -0.151 41.744 42.059 -0.274 0.000 0.899 25 L HN -0.027 8.090 8.230 -0.048 0.084 0.434 26 M N -2.819 116.653 119.600 -0.213 0.000 2.216 26 M HA -0.321 4.074 4.480 -0.142 0.000 0.264 26 M C 2.135 178.399 176.300 -0.059 0.000 1.080 26 M CA 3.682 58.897 55.300 -0.142 0.000 1.153 26 M CB -0.105 32.431 32.600 -0.108 0.000 1.356 26 M HN -0.866 7.159 8.290 -0.208 0.140 0.432 27 R N -0.714 119.759 120.500 -0.044 0.000 2.096 27 R HA -0.221 4.114 4.340 -0.008 0.000 0.235 27 R C 2.716 179.018 176.300 0.003 0.000 1.127 27 R CA 3.131 59.225 56.100 -0.010 0.000 0.968 27 R CB -0.269 30.029 30.300 -0.003 0.000 0.861 27 R HN 0.063 8.296 8.270 -0.062 0.000 0.440 28 V N -2.295 117.618 119.914 -0.002 0.000 2.591 28 V HA -0.203 3.919 4.120 0.003 0.000 0.249 28 V C 1.443 177.514 176.094 -0.037 0.000 1.053 28 V CA 3.677 65.969 62.300 -0.013 0.000 1.068 28 V CB -0.568 31.241 31.823 -0.022 0.000 0.689 28 V HN 0.316 8.383 8.190 -0.006 0.120 0.462 29 L N -0.278 120.904 121.223 -0.068 0.000 2.131 29 L HA -0.342 3.931 4.340 -0.113 0.000 0.210 29 L C 2.397 179.257 176.870 -0.017 0.000 1.092 29 L CA 3.200 57.987 54.840 -0.087 0.000 0.759 29 L CB -0.504 41.467 42.059 -0.147 0.000 0.903 29 L HN -0.653 7.440 8.230 -0.078 0.091 0.435 30 E N -2.829 117.374 120.200 0.005 0.000 2.201 30 E HA -0.092 4.290 4.350 0.052 0.000 0.193 30 E C 1.636 178.256 176.600 0.033 0.000 0.957 30 E CA 1.890 58.310 56.400 0.033 0.000 0.858 30 E CB 0.074 29.793 29.700 0.032 0.000 0.816 30 E HN -0.556 7.782 8.360 -0.007 0.018 0.475 31 K N 0.335 120.747 120.400 0.021 0.000 2.148 31 K HA -0.239 4.310 4.320 0.024 -0.214 0.204 31 K C 2.127 178.742 176.600 0.026 0.000 1.050 31 K CA 2.773 59.073 56.287 0.022 0.000 0.942 31 K CB 0.029 32.539 32.500 0.018 0.000 0.724 31 K HN -0.175 7.980 8.250 0.012 0.103 0.446 32 K N -2.849 117.562 120.400 0.019 0.000 2.021 32 K HA -0.103 4.229 4.320 0.020 0.000 0.205 32 K C 1.964 178.607 176.600 0.071 0.000 1.047 32 K CA 2.534 58.834 56.287 0.021 0.000 0.943 32 K CB -0.444 32.046 32.500 -0.016 0.000 0.725 32 K HN 0.210 8.330 8.250 0.008 0.135 0.439 33 T N 0.807 115.415 114.554 0.090 0.000 2.822 33 T HA -0.357 4.172 4.350 0.299 0.000 0.270 33 T C 1.396 176.233 174.700 0.228 0.000 1.064 33 T CA 3.747 65.982 62.100 0.224 0.000 1.131 33 T CB -0.500 68.490 68.868 0.204 0.000 0.858 33 T HN -0.590 7.680 8.240 0.050 0.000 0.483 34 E N 0.721 120.989 120.200 0.112 0.000 2.021 34 E HA -0.480 3.898 4.350 0.046 0.000 0.200 34 E C 2.245 178.869 176.600 0.041 0.000 1.015 34 E CA 3.693 60.128 56.400 0.059 0.000 0.824 34 E CB -0.406 29.316 29.700 0.036 0.000 0.762 34 E HN -0.559 7.815 8.360 0.088 0.039 0.454 35 E N -1.555 118.677 120.200 0.053 0.000 2.204 35 E HA -0.262 4.092 4.350 0.008 0.000 0.195 35 E C 2.476 179.110 176.600 0.056 0.000 0.990 35 E CA 2.176 58.598 56.400 0.037 0.000 0.821 35 E CB -0.801 28.921 29.700 0.037 0.000 0.750 35 E HN -0.437 7.957 8.360 0.057 0.000 0.477 36 F N 1.015 120.948 119.950 -0.027 0.000 2.161 36 F HA -0.365 4.135 4.527 -0.044 0.000 0.300 36 F C 0.858 176.646 175.800 -0.020 0.000 1.089 36 F CA 3.111 61.091 58.000 -0.033 0.000 1.282 36 F CB -0.038 38.940 39.000 -0.038 0.000 1.010 36 F HN -0.554 7.765 8.300 0.234 0.121 0.485 37 K N -2.010 118.087 120.400 -0.505 0.000 2.202 37 K HA -0.151 3.637 4.320 -0.887 0.000 0.201 37 K C 2.105 178.543 176.600 -0.270 0.000 1.051 37 K CA 2.142 58.087 56.287 -0.569 0.000 0.977 37 K CB 0.043 32.322 32.500 -0.368 0.000 0.792 37 K HN -0.573 7.460 8.250 -0.174 0.113 0.469 38 Q N -1.407 118.304 119.800 -0.148 0.000 2.020 38 Q HA -0.218 4.070 4.340 -0.086 0.000 0.202 38 Q C 1.618 177.571 176.000 -0.078 0.000 0.982 38 Q CA 2.576 58.326 55.803 -0.087 0.000 0.838 38 Q CB 0.262 28.973 28.738 -0.046 0.000 0.899 38 Q HN -0.056 8.143 8.270 -0.118 0.000 0.423 39 N N -2.463 116.198 118.700 -0.065 0.000 2.418 39 N HA 0.068 4.785 4.740 -0.040 0.000 0.199 39 N C -0.481 174.997 175.510 -0.052 0.000 1.044 39 N CA -0.080 52.945 53.050 -0.042 0.000 0.943 39 N CB 2.486 40.965 38.487 -0.014 0.000 1.154 39 N HN 0.035 8.259 8.380 -0.058 0.121 0.467 40 G N -0.482 108.298 108.800 -0.034 0.000 2.789 40 G HA2 -0.119 4.011 3.960 -0.065 0.000 0.353 40 G HA3 -0.119 3.830 3.960 -0.018 0.000 0.353 40 G C -2.163 172.791 174.900 0.091 0.000 1.220 40 G CA -0.141 44.957 45.100 -0.003 0.000 1.204 40 G HN -0.447 7.838 8.290 -0.008 0.000 0.574 41 G N 0.346 109.287 108.800 0.236 0.000 3.222 41 G HA2 0.441 4.436 3.960 0.057 0.000 0.263 41 G HA3 0.441 4.451 3.960 0.082 0.000 0.263 41 G C -2.109 172.830 174.900 0.065 0.000 1.312 41 G CA -0.787 44.388 45.100 0.125 0.000 0.934 41 G HN -0.678 7.896 8.290 0.474 0.000 0.577 42 K N 1.047 121.327 120.400 -0.200 0.000 2.448 42 K HA 0.101 4.242 4.320 -0.299 0.000 0.278 42 K C -0.723 175.494 176.600 -0.638 0.000 1.009 42 K CA -1.071 54.905 56.287 -0.519 0.000 0.995 42 K CB 0.119 31.925 32.500 -1.157 0.000 0.917 42 K HN -0.044 8.084 8.250 -0.203 0.000 0.481 43 P HA 0.031 3.745 4.420 -1.177 0.000 0.239 43 P C -1.886 175.221 177.300 -0.322 0.000 1.184 43 P CA 0.857 63.638 63.100 -0.532 0.000 0.760 43 P CB 0.332 31.963 31.700 -0.115 0.000 0.884 44 Y N -6.043 114.121 120.300 -0.226 0.000 2.686 44 Y HA 0.923 5.515 4.550 -0.138 -0.125 0.330 44 Y C -1.599 174.222 175.900 -0.132 0.000 1.082 44 Y CA -3.509 54.507 58.100 -0.141 0.000 1.158 44 Y CB 2.392 40.811 38.460 -0.068 0.000 1.333 44 Y HN -0.841 6.772 8.280 -0.936 0.105 0.519 45 L N -0.376 120.906 121.223 0.098 0.000 2.505 45 L HA 0.256 4.571 4.340 -0.041 0.000 0.266 45 L C -1.532 175.383 176.870 0.074 0.000 0.954 45 L CA -0.192 54.654 54.840 0.011 0.000 0.852 45 L CB 4.719 46.736 42.059 -0.070 0.000 1.282 45 L HN 0.395 8.738 8.230 0.189 0.000 0.403 46 S N 4.340 120.084 115.700 0.073 0.000 2.548 46 S HA 0.278 4.795 4.470 0.078 0.000 0.277 46 S C -1.201 173.408 174.600 0.016 0.000 1.315 46 S CA -0.476 57.760 58.200 0.061 0.000 1.050 46 S CB 0.680 63.917 63.200 0.062 0.000 0.918 46 S HN -0.082 8.259 8.310 0.053 0.000 0.497 47 V N 7.417 127.338 119.914 0.012 0.000 2.567 47 V HA 0.468 4.818 4.120 -0.009 -0.235 0.298 47 V C -1.603 174.493 176.094 0.004 0.000 1.047 47 V CA -0.707 61.589 62.300 -0.006 0.000 0.880 47 V CB 2.816 34.620 31.823 -0.033 0.000 1.009 47 V HN -0.218 7.987 8.190 0.025 0.000 0.429 48 I N 8.036 128.613 120.570 0.011 0.000 2.307 48 I HA 0.312 4.479 4.170 -0.006 0.000 0.289 48 I C 0.597 176.739 176.117 0.041 0.000 1.021 48 I CA -1.296 60.007 61.300 0.005 0.000 1.224 48 I CB 0.321 38.298 38.000 -0.038 0.000 1.376 48 I HN 0.542 8.762 8.210 0.017 0.000 0.470 49 T N 4.730 119.301 114.554 0.029 0.000 2.978 49 T HA -0.077 4.305 4.350 0.054 0.000 0.262 49 T C -0.124 174.627 174.700 0.086 0.000 1.063 49 T CA 1.050 63.179 62.100 0.049 0.000 1.140 49 T CB 0.967 69.850 68.868 0.025 0.000 0.886 49 T HN 0.475 8.724 8.240 0.015 0.000 0.470 50 G N 0.033 108.861 108.800 0.046 0.000 2.343 50 G HA2 -0.048 3.921 3.960 0.016 0.000 0.298 50 G HA3 -0.048 3.973 3.960 0.102 0.000 0.298 50 G C -2.837 172.081 174.900 0.031 0.000 1.644 50 G CA -0.468 44.663 45.100 0.053 0.000 0.958 50 G HN -0.449 7.847 8.290 0.010 0.000 0.702 51 R N 2.254 122.768 120.500 0.023 0.000 2.668 51 R HA 0.258 4.684 4.340 0.143 0.000 0.272 51 R C 0.572 176.930 176.300 0.096 0.000 1.019 51 R CA -0.913 55.235 56.100 0.079 0.000 0.894 51 R CB 1.838 32.150 30.300 0.019 0.000 1.228 51 R HN -0.217 8.045 8.270 -0.013 0.000 0.460 52 G N 3.876 112.793 108.800 0.194 0.000 2.708 52 G HA2 -0.495 3.372 3.960 -0.156 0.000 0.229 52 G HA3 -0.495 3.436 3.960 -0.048 0.000 0.229 52 G C 0.654 175.395 174.900 -0.266 0.000 1.236 52 G CA 1.360 46.414 45.100 -0.077 0.000 0.749 52 G HN 0.562 9.113 8.290 0.436 0.000 0.515 53 N N 2.041 120.712 118.700 -0.048 0.000 2.049 53 N HA -0.416 4.294 4.740 -0.050 0.000 0.198 53 N C 1.313 176.769 175.510 -0.090 0.000 1.030 53 N CA 2.943 55.972 53.050 -0.035 0.000 0.870 53 N CB -0.544 37.975 38.487 0.052 0.000 1.045 53 N HN -0.073 8.215 8.380 0.032 0.112 0.434 54 H N -4.586 114.493 119.070 0.014 0.000 2.368 54 H HA -0.378 4.238 4.556 0.014 -0.052 0.292 54 H C 1.603 176.937 175.328 0.010 0.000 1.117 54 H CA 2.812 58.867 56.048 0.012 0.000 1.231 54 H CB -0.785 28.983 29.762 0.010 0.000 1.359 54 H HN 0.115 8.536 8.280 0.231 -0.001 0.490 55 S N 0.229 115.490 115.700 -0.731 0.000 2.393 55 S HA -0.400 3.914 4.470 -0.261 0.000 0.235 55 S C 2.037 176.558 174.600 -0.131 0.000 1.061 55 S CA 2.506 60.479 58.200 -0.379 0.000 1.129 55 S CB -0.103 62.876 63.200 -0.369 0.000 1.011 55 S HN 0.107 7.417 8.310 -1.470 0.118 0.436 56 Q N -1.623 118.112 119.800 -0.109 0.000 2.036 56 Q HA -0.049 4.269 4.340 -0.037 0.000 0.195 56 Q C 1.591 177.583 176.000 -0.014 0.000 0.971 56 Q CA 1.661 57.437 55.803 -0.046 0.000 0.826 56 Q CB 1.037 29.752 28.738 -0.038 0.000 0.896 56 Q HN -0.284 7.899 8.270 -0.146 0.000 0.449 57 G N -5.760 103.037 108.800 -0.005 0.000 2.371 57 G HA2 0.278 4.254 3.960 0.026 0.000 0.205 57 G HA3 0.278 4.249 3.960 0.019 0.000 0.205 57 G C -0.658 174.269 174.900 0.044 0.000 1.486 57 G CA 0.139 45.252 45.100 0.022 0.000 0.553 57 G HN -0.276 8.002 8.290 -0.019 0.000 1.124 58 G N 2.905 111.731 108.800 0.043 0.000 2.441 58 G HA2 -0.313 3.781 3.960 0.064 0.000 0.298 58 G HA3 -0.313 3.762 3.960 0.111 -0.049 0.298 58 G C 0.388 175.328 174.900 0.066 0.000 0.949 58 G CA 0.918 46.061 45.100 0.072 0.000 1.072 58 G HN -0.481 7.982 8.290 0.021 -0.161 0.512 59 V N -0.712 119.231 119.914 0.049 0.000 3.602 59 V HA -0.185 3.959 4.120 0.040 0.000 0.289 59 V C -0.270 175.845 176.094 0.034 0.000 1.265 59 V CA -0.258 62.066 62.300 0.041 0.000 1.202 59 V CB -0.906 30.939 31.823 0.037 0.000 1.012 59 V HN 0.059 8.273 8.190 0.044 0.003 0.431 60 A N 0.687 123.530 122.820 0.039 0.000 1.873 60 A HA -0.165 4.172 4.320 0.029 0.000 0.218 60 A C 0.381 177.962 177.584 -0.005 0.000 1.193 60 A CA 1.966 54.019 52.037 0.026 0.000 0.629 60 A CB -0.006 19.020 19.000 0.043 0.000 0.826 60 A HN -0.326 7.730 8.150 0.050 0.124 0.447 61 R N -4.094 116.409 120.500 0.004 0.000 3.531 61 R HA -0.380 3.961 4.340 0.002 0.000 0.280 61 R C -0.383 175.899 176.300 -0.030 0.000 1.130 61 R CA 0.699 56.793 56.100 -0.011 0.000 0.757 61 R CB -1.408 28.881 30.300 -0.020 0.000 1.218 61 R HN 0.177 8.461 8.270 0.022 0.000 0.454 62 I N -2.627 117.932 120.570 -0.018 0.000 2.429 62 I HA -0.233 3.906 4.170 -0.052 0.000 0.247 62 I C 1.327 177.434 176.117 -0.016 0.000 1.099 62 I CA 2.186 63.470 61.300 -0.027 0.000 1.422 62 I CB 0.002 37.996 38.000 -0.009 0.000 1.112 62 I HN 0.162 8.360 8.210 0.001 0.013 0.430 63 K N 0.567 120.967 120.400 0.001 0.000 2.044 63 K HA -0.268 4.050 4.320 -0.004 0.000 0.210 63 K C -1.261 175.343 176.600 0.006 0.000 1.049 63 K CA 5.475 61.765 56.287 0.005 0.000 0.927 63 K CB -2.190 30.323 32.500 0.020 0.000 0.713 63 K HN 0.266 8.521 8.250 0.010 0.000 0.443 64 P HA -0.236 4.198 4.420 0.024 0.000 0.215 64 P C 1.213 178.521 177.300 0.013 0.000 1.163 64 P CA 3.079 66.188 63.100 0.014 0.000 0.894 64 P CB -0.705 30.999 31.700 0.007 0.000 0.791 65 A N -3.148 119.673 122.820 0.002 0.000 1.855 65 A HA -0.184 4.151 4.320 0.026 0.000 0.215 65 A C 2.324 179.926 177.584 0.029 0.000 1.191 65 A CA 2.933 54.978 52.037 0.012 0.000 0.613 65 A CB -0.820 18.173 19.000 -0.011 0.000 0.829 65 A HN -0.678 7.466 8.150 -0.010 0.000 0.442 66 V N -0.387 119.522 119.914 -0.009 0.000 2.282 66 V HA -0.603 3.495 4.120 -0.036 0.000 0.249 66 V C 2.131 178.208 176.094 -0.029 0.000 1.057 66 V CA 5.188 67.469 62.300 -0.033 0.000 1.032 66 V CB -0.405 31.373 31.823 -0.076 0.000 0.645 66 V HN -0.262 7.915 8.190 -0.022 0.000 0.447 67 I N -1.455 119.086 120.570 -0.049 0.000 2.264 67 I HA -0.638 3.363 4.170 -0.282 0.000 0.248 67 I C 1.702 177.817 176.117 -0.002 0.000 1.111 67 I CA 4.461 65.714 61.300 -0.078 0.000 1.382 67 I CB -0.685 37.338 38.000 0.039 0.000 1.060 67 I HN 0.506 8.701 8.210 -0.024 0.000 0.418 68 K N -0.078 120.348 120.400 0.042 0.000 2.057 68 K HA -0.374 3.970 4.320 0.040 0.000 0.206 68 K C 2.340 178.981 176.600 0.069 0.000 1.050 68 K CA 3.431 59.749 56.287 0.051 0.000 0.935 68 K CB -0.102 32.426 32.500 0.047 0.000 0.715 68 K HN -0.659 7.515 8.250 0.039 0.099 0.439 69 Y N 0.248 120.543 120.300 -0.008 0.000 2.242 69 Y HA -0.300 4.258 4.550 0.012 0.000 0.291 69 Y C 1.617 177.589 175.900 0.120 0.000 1.137 69 Y CA 3.154 61.279 58.100 0.042 0.000 1.181 69 Y CB 0.041 38.541 38.460 0.067 0.000 0.989 69 Y HN -0.091 8.316 8.280 0.212 0.000 0.527 70 L N -0.908 120.484 121.223 0.282 0.000 1.955 70 L HA -0.501 4.195 4.340 0.594 0.000 0.213 70 L C 2.613 179.576 176.870 0.155 0.000 1.072 70 L CA 3.413 58.401 54.840 0.247 0.000 0.755 70 L CB -0.263 41.676 42.059 -0.200 0.000 0.888 70 L HN 0.011 8.364 8.230 0.204 0.000 0.432 71 I N -1.413 119.199 120.570 0.070 0.000 2.185 71 I HA -0.623 3.637 4.170 0.149 0.000 0.246 71 I C 2.712 178.813 176.117 -0.027 0.000 1.088 71 I CA 3.898 65.247 61.300 0.080 0.000 1.347 71 I CB -0.625 37.428 38.000 0.088 0.000 1.041 71 I HN -0.280 7.946 8.210 0.026 0.000 0.415 72 S N 0.720 116.347 115.700 -0.120 0.000 2.359 72 S HA -0.316 4.033 4.470 -0.202 0.000 0.223 72 S C 1.864 176.247 174.600 -0.362 0.000 1.039 72 S CA 3.376 61.408 58.200 -0.280 0.000 1.042 72 S CB -0.308 62.624 63.200 -0.447 0.000 0.915 72 S HN -0.518 7.727 8.310 -0.091 0.010 0.439 73 H N -0.520 118.385 119.070 -0.275 0.000 2.547 73 H HA -0.004 4.343 4.556 -0.348 0.000 0.274 73 H C -0.771 174.261 175.328 -0.493 0.000 1.024 73 H CA 0.248 56.044 56.048 -0.421 0.000 1.155 73 H CB -0.385 29.050 29.762 -0.546 0.000 1.344 73 H HN -0.651 7.457 8.280 -0.287 0.000 0.598 74 S N -2.984 112.621 115.700 -0.158 0.000 3.614 74 S HA -0.400 4.139 4.470 0.001 -0.068 0.360 74 S C -1.362 173.196 174.600 -0.071 0.000 1.023 74 S CA 1.406 59.554 58.200 -0.087 0.000 1.114 74 S CB -2.236 60.902 63.200 -0.104 0.000 0.907 74 S HN 0.064 8.056 8.310 -0.116 0.249 0.470 75 F N 0.068 120.083 119.950 0.110 0.000 2.413 75 F HA -0.091 4.505 4.527 0.114 0.000 0.359 75 F C 0.240 176.184 175.800 0.240 0.000 1.122 75 F CA -0.035 58.042 58.000 0.127 0.000 1.160 75 F CB 0.180 39.232 39.000 0.087 0.000 1.146 75 F HN -0.363 7.930 8.300 0.179 0.115 0.514 76 R N 5.870 126.620 120.500 0.416 0.000 2.442 76 R HA 0.039 4.609 4.340 0.383 0.000 0.291 76 R C -1.810 174.769 176.300 0.465 0.000 1.069 76 R CA 0.502 56.822 56.100 0.368 0.000 1.022 76 R CB 0.945 31.360 30.300 0.192 0.000 0.976 76 R HN 0.353 8.831 8.270 0.347 0.000 0.443 77 F N 1.161 121.157 119.950 0.077 0.000 2.668 77 F HA 1.035 5.709 4.527 0.036 -0.126 0.309 77 F C -1.759 174.050 175.800 0.016 0.000 1.117 77 F CA -3.155 54.872 58.000 0.045 0.000 0.951 77 F CB 3.293 42.325 39.000 0.053 0.000 1.323 77 F HN -0.100 8.338 8.300 0.229 0.000 0.451 78 S N 0.885 116.553 115.700 -0.053 0.000 2.548 78 S HA 0.285 4.572 4.470 -0.304 0.000 0.286 78 S C -1.709 172.852 174.600 -0.065 0.000 1.098 78 S CA -0.724 57.382 58.200 -0.157 0.000 0.930 78 S CB 3.729 66.861 63.200 -0.114 0.000 1.070 78 S HN 0.409 8.776 8.310 0.094 0.000 0.480 79 E N 5.864 126.010 120.200 -0.089 0.000 2.014 79 E HA 0.215 4.572 4.350 0.011 0.000 0.275 79 E C -0.010 176.565 176.600 -0.040 0.000 0.997 79 E CA -0.824 55.557 56.400 -0.032 0.000 0.804 79 E CB -0.106 29.577 29.700 -0.029 0.000 1.090 79 E HN 0.449 8.724 8.360 -0.141 0.000 0.401 80 I N 0.584 121.135 120.570 -0.032 0.000 3.081 80 I HA 0.198 4.341 4.170 -0.045 0.000 0.274 80 I C 0.201 176.301 176.117 -0.027 0.000 1.178 80 I CA 0.702 61.979 61.300 -0.038 0.000 1.460 80 I CB 0.981 38.952 38.000 -0.049 0.000 1.137 80 I HN 0.497 8.696 8.210 -0.019 0.000 0.443 81 K N -0.494 119.895 120.400 -0.018 0.000 2.385 81 K HA 0.462 4.772 4.320 -0.017 0.000 0.248 81 K C -1.748 174.845 176.600 -0.011 0.000 0.955 81 K CA -3.286 52.992 56.287 -0.014 0.000 0.816 81 K CB 0.723 33.215 32.500 -0.013 0.000 1.250 81 K HN -0.481 7.761 8.250 -0.012 0.000 0.434 82 P HA -0.047 4.360 4.420 -0.022 0.000 0.239 82 P C -1.060 176.232 177.300 -0.012 0.000 1.184 82 P CA 1.002 64.091 63.100 -0.017 0.000 0.760 82 P CB 0.259 31.950 31.700 -0.016 0.000 0.884 83 G N -3.414 105.381 108.800 -0.009 0.000 4.765 83 G HA2 0.086 4.042 3.960 -0.007 0.000 0.276 83 G HA3 0.086 4.034 3.960 -0.021 0.000 0.276 83 G C -2.122 172.768 174.900 -0.017 0.000 0.986 83 G CA -0.102 44.990 45.100 -0.014 0.000 0.755 83 G HN -0.238 7.934 8.290 -0.010 0.113 0.391 84 C N 0.207 119.506 119.300 -0.002 0.000 3.090 84 C HA 0.404 4.865 4.460 0.002 0.000 0.305 84 C C -2.086 172.924 174.990 0.033 0.000 1.292 84 C CA -0.831 58.191 59.018 0.007 0.000 1.482 84 C CB 2.945 30.685 27.740 0.000 0.000 1.897 84 C HN -0.594 7.546 8.230 0.002 0.092 0.469 85 L N 3.321 124.572 121.223 0.047 0.000 2.441 85 L HA 0.245 4.655 4.340 0.117 0.000 0.270 85 L C -2.174 174.752 176.870 0.092 0.000 0.973 85 L CA -0.744 54.154 54.840 0.097 0.000 0.842 85 L CB 3.546 45.671 42.059 0.109 0.000 1.239 85 L HN 0.060 8.310 8.230 0.033 0.000 0.406 86 K N 5.030 125.491 120.400 0.102 0.000 2.248 86 K HA 0.229 4.599 4.320 0.082 0.000 0.281 86 K C -1.545 175.144 176.600 0.149 0.000 1.054 86 K CA -0.595 55.739 56.287 0.078 0.000 0.903 86 K CB 1.459 33.942 32.500 -0.029 0.000 1.077 86 K HN 0.110 8.422 8.250 0.102 0.000 0.474 87 V N 6.385 126.376 119.914 0.130 0.000 2.628 87 V HA 0.402 4.805 4.120 0.229 -0.146 0.306 87 V C -0.933 175.238 176.094 0.128 0.000 1.045 87 V CA -1.218 61.161 62.300 0.130 0.000 0.905 87 V CB 2.969 34.784 31.823 -0.012 0.000 0.997 87 V HN -0.149 8.109 8.190 0.113 0.000 0.436 88 M N 4.466 124.161 119.600 0.159 0.000 2.077 88 M HA 0.189 4.853 4.480 0.133 -0.104 0.348 88 M C -0.957 175.417 176.300 0.123 0.000 1.252 88 M CA -0.570 54.814 55.300 0.140 0.000 1.096 88 M CB -0.180 32.509 32.600 0.149 0.000 1.568 88 M HN 0.174 8.592 8.290 0.213 0.000 0.456 89 L N 5.020 126.242 121.223 -0.000 0.000 2.513 89 L HA -0.165 4.197 4.340 0.037 0.000 0.272 89 L C -0.258 176.665 176.870 0.087 0.000 1.187 89 L CA 0.467 55.296 54.840 -0.018 0.000 0.895 89 L CB 0.011 41.929 42.059 -0.235 0.000 1.147 89 L HN 0.253 8.345 8.230 -0.059 0.102 0.483 90 K N 2.590 123.125 120.400 0.226 0.000 2.298 90 K HA -0.003 4.417 4.320 0.167 0.000 0.280 90 K C -0.508 176.209 176.600 0.195 0.000 1.032 90 K CA 0.066 56.475 56.287 0.203 0.000 0.958 90 K CB 0.659 33.282 32.500 0.205 0.000 0.978 90 K HN 0.025 8.469 8.250 0.323 0.000 0.472 91 S N 1.179 116.988 115.700 0.183 0.000 2.652 91 S HA 0.147 4.794 4.470 0.295 0.000 0.270 91 S C -0.051 174.625 174.600 0.126 0.000 1.243 91 S CA -0.193 58.130 58.200 0.205 0.000 0.999 91 S CB 1.211 64.526 63.200 0.192 0.000 0.973 91 S HN -0.162 8.238 8.310 0.151 0.000 0.544 92 G N -0.165 108.695 108.800 0.099 0.000 2.356 92 G HA2 0.116 4.105 3.960 0.050 0.000 0.281 92 G HA3 0.116 4.113 3.960 0.062 0.000 0.281 92 G C -2.728 172.193 174.900 0.034 0.000 1.246 92 G CA -0.339 44.797 45.100 0.059 0.000 0.889 92 G HN -0.205 8.147 8.290 0.102 0.000 0.486 93 P HA 0.274 4.696 4.420 0.003 0.000 0.288 93 P C -0.906 176.397 177.300 0.004 0.000 1.291 93 P CA -0.524 62.582 63.100 0.010 0.000 0.766 93 P CB 0.931 32.638 31.700 0.012 0.000 1.242 94 S N -2.988 112.710 115.700 -0.004 0.000 2.671 94 S HA 0.297 4.763 4.470 -0.007 0.000 0.299 94 S C 0.760 175.358 174.600 -0.003 0.000 1.116 94 S CA -0.418 57.776 58.200 -0.010 0.000 0.912 94 S CB 2.071 65.255 63.200 -0.026 0.000 1.130 94 S HN -0.141 8.166 8.310 -0.004 0.000 0.501 95 S N 2.804 118.502 115.700 -0.003 0.000 2.369 95 S HA -0.198 4.275 4.470 0.004 0.000 0.225 95 S C 1.072 175.671 174.600 -0.002 0.000 1.043 95 S CA 2.041 60.241 58.200 -0.000 0.000 1.074 95 S CB -0.000 63.199 63.200 -0.001 0.000 0.962 95 S HN 0.542 8.848 8.310 -0.006 0.000 0.433 96 G N 0.000 108.796 108.800 -0.006 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 96 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 96 G HN 0.000 8.284 8.290 -0.010 0.000 0.925