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 2dkx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLKD IETACKLLNI TADPMDWSPS NVQKWLLWTE HQYRLPPMGK DATA SEQUENCE AFQELAGKEL CAMSEEQFRQ RSPLGGDVLH AHLDIWKSAA 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 3.953 3.960 -0.012 0.000 0.244 1 G C 0.000 174.890 174.900 -0.016 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 1.305 116.995 115.700 -0.017 0.000 2.341 2 S HA 0.081 4.539 4.470 -0.019 0.000 0.216 2 S C 0.117 174.701 174.600 -0.027 0.000 1.034 2 S CA 0.524 58.712 58.200 -0.020 0.000 0.964 2 S CB 0.448 63.637 63.200 -0.018 0.000 0.882 2 S HN 0.009 8.310 8.310 -0.015 0.000 0.469 3 S N 0.996 116.680 115.700 -0.026 0.000 2.576 3 S HA -0.065 4.382 4.470 -0.039 0.000 0.276 3 S C 0.030 174.611 174.600 -0.031 0.000 1.339 3 S CA -0.072 58.109 58.200 -0.032 0.000 1.039 3 S CB 0.798 63.981 63.200 -0.028 0.000 0.902 3 S HN -0.348 7.948 8.310 -0.022 0.000 0.516 4 G N 3.361 112.139 108.800 -0.037 0.000 3.387 4 G HA2 0.181 4.124 3.960 -0.029 0.000 0.194 4 G HA3 0.181 4.118 3.960 -0.039 0.000 0.194 4 G C -1.827 173.053 174.900 -0.034 0.000 1.417 4 G CA -0.862 44.217 45.100 -0.035 0.000 0.777 4 G HN 0.041 8.304 8.290 -0.044 0.000 0.721 5 S N -0.101 115.576 115.700 -0.037 0.000 2.616 5 S HA 0.181 4.634 4.470 -0.029 0.000 0.277 5 S C 0.558 175.134 174.600 -0.040 0.000 1.234 5 S CA -1.251 56.929 58.200 -0.034 0.000 1.028 5 S CB 1.062 64.243 63.200 -0.031 0.000 0.988 5 S HN -0.138 8.148 8.310 -0.040 0.000 0.522 6 S N 2.595 118.275 115.700 -0.034 0.000 2.537 6 S HA -0.151 4.297 4.470 -0.037 0.000 0.280 6 S C 1.215 175.788 174.600 -0.045 0.000 1.335 6 S CA 1.426 59.605 58.200 -0.035 0.000 1.025 6 S CB 0.055 63.240 63.200 -0.026 0.000 0.836 6 S HN 0.228 8.522 8.310 -0.028 0.000 0.523 7 G N 0.926 109.696 108.800 -0.050 0.000 3.047 7 G HA2 -0.252 3.677 3.960 -0.052 0.000 0.203 7 G HA3 -0.252 3.670 3.960 -0.063 0.000 0.203 7 G C 0.413 175.253 174.900 -0.099 0.000 1.444 7 G CA 0.385 45.447 45.100 -0.064 0.000 1.020 7 G HN 0.636 8.899 8.290 -0.045 0.000 0.563 8 L N -0.222 120.930 121.223 -0.119 0.000 2.376 8 L HA 0.024 4.216 4.340 -0.247 0.000 0.219 8 L C 0.813 177.589 176.870 -0.156 0.000 1.133 8 L CA 1.589 56.322 54.840 -0.179 0.000 0.816 8 L CB -0.847 41.110 42.059 -0.170 0.000 0.933 8 L HN -0.402 7.769 8.230 -0.098 0.000 0.449 9 K N -0.992 119.349 120.400 -0.099 0.000 2.173 9 K HA -0.457 3.821 4.320 -0.071 0.000 0.207 9 K C 2.145 178.703 176.600 -0.070 0.000 1.046 9 K CA 3.060 59.303 56.287 -0.072 0.000 0.929 9 K CB -0.931 31.542 32.500 -0.045 0.000 0.720 9 K HN 0.245 8.390 8.250 -0.085 0.054 0.453 10 D N -2.801 117.554 120.400 -0.075 0.000 2.249 10 D HA -0.019 4.618 4.640 -0.006 0.000 0.205 10 D C 1.936 178.184 176.300 -0.087 0.000 0.962 10 D CA 3.023 57.000 54.000 -0.039 0.000 0.860 10 D CB 0.359 41.159 40.800 0.001 0.000 0.955 10 D HN -0.799 7.492 8.370 -0.087 0.026 0.505 11 I N 0.101 120.524 120.570 -0.246 0.000 2.142 11 I HA -0.570 3.257 4.170 -0.572 0.000 0.240 11 I C 1.654 177.565 176.117 -0.343 0.000 1.078 11 I CA 3.830 64.817 61.300 -0.522 0.000 1.343 11 I CB 0.005 37.507 38.000 -0.829 0.000 1.046 11 I HN -0.091 7.835 8.210 -0.240 0.140 0.405 12 E N -1.256 118.813 120.200 -0.219 0.000 2.097 12 E HA -0.453 3.834 4.350 -0.105 0.000 0.196 12 E C 1.958 178.512 176.600 -0.077 0.000 1.000 12 E CA 3.065 59.395 56.400 -0.118 0.000 0.804 12 E CB -0.885 28.765 29.700 -0.083 0.000 0.740 12 E HN -0.225 8.007 8.360 -0.214 0.000 0.454 13 T N 0.893 115.411 114.554 -0.060 0.000 2.897 13 T HA -0.343 3.987 4.350 -0.033 0.000 0.271 13 T C 0.975 175.632 174.700 -0.073 0.000 1.084 13 T CA 4.143 66.225 62.100 -0.030 0.000 1.123 13 T CB -0.495 68.387 68.868 0.024 0.000 0.865 13 T HN -0.423 7.768 8.240 -0.067 0.010 0.496 14 A N -0.912 121.861 122.820 -0.078 0.000 2.195 14 A HA 0.203 4.169 4.320 -0.589 0.000 0.210 14 A C 0.353 177.801 177.584 -0.226 0.000 1.165 14 A CA 1.241 53.121 52.037 -0.262 0.000 0.806 14 A CB -0.251 18.818 19.000 0.115 0.000 0.847 14 A HN 0.012 7.949 8.150 -0.056 0.180 0.482 15 C N -2.267 117.009 119.300 -0.039 0.000 2.780 15 C HA -0.015 4.501 4.460 0.093 0.000 0.267 15 C C 1.025 175.997 174.990 -0.029 0.000 1.266 15 C CA 0.582 59.629 59.018 0.049 0.000 1.709 15 C CB 0.965 28.789 27.740 0.139 0.000 1.975 15 C HN -0.285 7.719 8.230 -0.052 0.195 0.582 16 K N 0.415 120.768 120.400 -0.077 0.000 2.007 16 K HA -0.153 4.146 4.320 -0.035 0.000 0.206 16 K C 1.358 177.907 176.600 -0.084 0.000 1.047 16 K CA 3.020 59.269 56.287 -0.064 0.000 0.937 16 K CB -0.436 32.031 32.500 -0.056 0.000 0.718 16 K HN -0.436 7.707 8.250 -0.100 0.047 0.438 17 L N -4.723 116.411 121.223 -0.147 0.000 2.552 17 L HA -0.044 4.246 4.340 -0.084 0.000 0.227 17 L C 0.371 177.151 176.870 -0.150 0.000 1.146 17 L CA 1.259 56.015 54.840 -0.141 0.000 0.858 17 L CB -0.777 41.180 42.059 -0.170 0.000 0.969 17 L HN -0.454 7.657 8.230 -0.198 0.000 0.451 18 L N -3.772 117.350 121.223 -0.168 0.000 2.556 18 L HA 0.059 4.328 4.340 -0.117 0.000 0.226 18 L C -0.154 176.685 176.870 -0.051 0.000 1.089 18 L CA -0.554 54.210 54.840 -0.127 0.000 0.864 18 L CB 0.639 42.599 42.059 -0.165 0.000 1.067 18 L HN -0.631 7.312 8.230 -0.174 0.183 0.477 19 N N -1.630 117.053 118.700 -0.029 0.000 2.740 19 N HA -0.342 4.426 4.740 0.007 -0.023 0.248 19 N C -1.198 174.336 175.510 0.040 0.000 1.062 19 N CA 1.192 54.244 53.050 0.004 0.000 0.704 19 N CB -1.502 36.983 38.487 -0.003 0.000 0.968 19 N HN -0.364 7.804 8.380 -0.047 0.184 0.547 20 I N -8.844 111.775 120.570 0.082 0.000 3.436 20 I HA 0.376 4.630 4.170 0.140 0.000 0.300 20 I C -1.413 174.839 176.117 0.225 0.000 1.131 20 I CA -2.523 58.878 61.300 0.168 0.000 1.001 20 I CB 2.113 40.235 38.000 0.203 0.000 1.305 20 I HN -0.613 7.634 8.210 0.073 0.007 0.494 21 T N -0.393 114.349 114.554 0.314 0.000 2.799 21 T HA 0.124 4.566 4.350 0.154 0.000 0.286 21 T C 0.651 175.531 174.700 0.300 0.000 0.973 21 T CA -1.931 60.306 62.100 0.228 0.000 1.035 21 T CB 1.559 70.511 68.868 0.140 0.000 0.932 21 T HN -0.018 8.467 8.240 0.409 0.000 0.469 22 A N 7.366 130.288 122.820 0.170 0.000 1.997 22 A HA -0.228 4.194 4.320 0.171 0.000 0.221 22 A C -0.643 177.006 177.584 0.108 0.000 1.172 22 A CA 1.838 53.943 52.037 0.113 0.000 0.645 22 A CB -0.146 18.823 19.000 -0.053 0.000 0.813 22 A HN 0.456 8.666 8.150 0.100 0.000 0.454 23 D N -2.295 118.090 120.400 -0.025 0.000 2.339 23 D HA 0.195 4.730 4.640 -0.175 0.000 0.256 23 D C 0.423 176.365 176.300 -0.596 0.000 1.214 23 D CA -2.985 50.895 54.000 -0.199 0.000 0.877 23 D CB 1.109 41.818 40.800 -0.151 0.000 1.111 23 D HN -0.823 7.516 8.370 0.002 0.032 0.478 24 P HA -0.067 1.608 4.420 -4.575 0.000 0.219 24 P C 1.046 177.671 177.300 -1.125 0.000 1.150 24 P CA 1.672 63.471 63.100 -2.168 0.000 0.814 24 P CB 0.832 31.476 31.700 -1.760 0.000 0.787 25 M N -2.644 116.618 119.600 -0.564 0.000 2.630 25 M HA -0.195 4.302 4.480 -0.218 -0.148 0.254 25 M C -0.303 175.894 176.300 -0.172 0.000 1.092 25 M CA 2.445 57.582 55.300 -0.271 0.000 1.087 25 M CB -0.314 32.181 32.600 -0.176 0.000 1.453 25 M HN 0.101 8.310 8.290 -0.506 -0.223 0.509 26 D N -2.831 117.438 120.400 -0.219 0.000 2.407 26 D HA 0.063 4.686 4.640 -0.029 0.000 0.208 26 D C -0.554 175.790 176.300 0.073 0.000 1.083 26 D CA 0.339 54.301 54.000 -0.063 0.000 0.844 26 D CB 1.049 41.817 40.800 -0.053 0.000 0.967 26 D HN -0.739 7.265 8.370 -0.403 0.124 0.506 27 W N 2.311 123.602 121.300 -0.014 0.000 2.812 27 W HA -0.298 4.365 4.660 0.005 0.000 0.366 27 W C -1.067 175.455 176.519 0.005 0.000 1.373 27 W CA 1.627 58.966 57.345 -0.011 0.000 1.374 27 W CB -2.260 27.170 29.460 -0.050 0.000 1.500 27 W HN -0.477 7.420 8.180 -0.176 0.178 0.568 28 S N 1.807 117.643 115.700 0.226 0.000 2.567 28 S HA 0.249 4.795 4.470 0.126 0.000 0.270 28 S C -1.888 172.769 174.600 0.095 0.000 1.152 28 S CA -2.857 55.422 58.200 0.132 0.000 0.835 28 S CB 1.800 65.059 63.200 0.098 0.000 1.115 28 S HN -0.528 7.925 8.310 0.238 0.000 0.459 29 P HA 0.044 4.503 4.420 0.064 0.000 0.215 29 P C -0.803 176.538 177.300 0.068 0.000 1.157 29 P CA 1.571 64.708 63.100 0.061 0.000 0.859 29 P CB 0.369 32.094 31.700 0.042 0.000 0.786 30 S N -5.184 110.548 115.700 0.052 0.000 2.661 30 S HA 0.102 4.609 4.470 0.061 0.000 0.245 30 S C 0.785 175.391 174.600 0.011 0.000 1.117 30 S CA -0.819 57.407 58.200 0.043 0.000 1.091 30 S CB 0.445 63.663 63.200 0.029 0.000 0.887 30 S HN -0.366 7.970 8.310 0.043 0.000 0.491 31 N N 2.749 121.462 118.700 0.022 0.000 2.205 31 N HA -0.298 4.396 4.740 -0.077 0.000 0.186 31 N C 1.558 176.897 175.510 -0.284 0.000 1.015 31 N CA 2.834 55.837 53.050 -0.077 0.000 0.862 31 N CB -0.740 37.767 38.487 0.034 0.000 0.986 31 N HN 0.187 8.546 8.380 0.077 0.067 0.429 32 V N 0.755 120.567 119.914 -0.171 0.000 2.277 32 V HA -0.461 3.286 4.120 -0.622 0.000 0.253 32 V C 1.655 177.629 176.094 -0.200 0.000 1.067 32 V CA 3.963 66.127 62.300 -0.227 0.000 1.047 32 V CB -0.676 31.205 31.823 0.097 0.000 0.649 32 V HN -0.117 8.065 8.190 0.021 0.021 0.447 33 Q N -3.145 116.594 119.800 -0.102 0.000 2.152 33 Q HA -0.446 3.851 4.340 -0.072 0.000 0.206 33 Q C 2.552 178.470 176.000 -0.137 0.000 0.985 33 Q CA 2.950 58.701 55.803 -0.087 0.000 0.863 33 Q CB -0.867 27.847 28.738 -0.040 0.000 0.904 33 Q HN -0.455 7.778 8.270 -0.055 0.004 0.422 34 K N -0.518 119.777 120.400 -0.176 0.000 2.001 34 K HA -0.292 3.968 4.320 -0.100 0.000 0.208 34 K C 2.142 178.629 176.600 -0.188 0.000 1.048 34 K CA 2.999 59.188 56.287 -0.163 0.000 0.932 34 K CB -0.294 32.104 32.500 -0.171 0.000 0.715 34 K HN 0.014 8.017 8.250 -0.193 0.131 0.437 35 W N 0.043 120.966 121.300 -0.627 0.000 2.468 35 W HA -0.303 4.092 4.660 -0.441 0.000 0.262 35 W C 1.374 177.645 176.519 -0.414 0.000 1.241 35 W CA 3.757 60.678 57.345 -0.705 0.000 1.232 35 W CB -0.186 28.257 29.460 -1.694 0.000 1.124 35 W HN -0.650 7.224 8.180 -0.511 0.000 0.597 36 L N -0.980 119.981 121.223 -0.437 0.000 2.056 36 L HA -0.379 3.420 4.340 -0.902 0.000 0.202 36 L C 1.902 178.535 176.870 -0.396 0.000 1.086 36 L CA 2.941 57.458 54.840 -0.539 0.000 0.758 36 L CB -0.154 41.704 42.059 -0.334 0.000 0.912 36 L HN -0.299 7.599 8.230 -0.278 0.165 0.446 37 L N -4.811 116.287 121.223 -0.209 0.000 2.270 37 L HA -0.307 3.958 4.340 -0.124 0.000 0.217 37 L C 1.761 178.593 176.870 -0.064 0.000 1.107 37 L CA 3.006 57.778 54.840 -0.112 0.000 0.772 37 L CB -1.150 40.880 42.059 -0.049 0.000 0.902 37 L HN -0.385 7.738 8.230 -0.179 0.000 0.439 38 W N 0.380 121.506 121.300 -0.291 0.000 2.338 38 W HA -0.372 4.188 4.660 -0.168 0.000 0.325 38 W C 1.731 178.095 176.519 -0.257 0.000 1.206 38 W CA 2.672 59.870 57.345 -0.244 0.000 1.257 38 W CB 0.132 29.449 29.460 -0.239 0.000 1.184 38 W HN -0.346 7.769 8.180 -0.031 0.046 0.456 39 T N 1.335 115.454 114.554 -0.726 0.000 2.867 39 T HA -0.511 3.245 4.350 -0.990 0.000 0.268 39 T C 1.415 175.779 174.700 -0.560 0.000 1.057 39 T CA 4.925 66.477 62.100 -0.914 0.000 1.136 39 T CB -0.192 67.876 68.868 -1.334 0.000 0.874 39 T HN -0.687 7.216 8.240 -0.562 0.000 0.466 40 E N 1.046 120.963 120.200 -0.471 0.000 2.219 40 E HA -0.450 3.718 4.350 -0.304 0.000 0.198 40 E C 1.044 177.554 176.600 -0.152 0.000 0.998 40 E CA 3.106 59.332 56.400 -0.290 0.000 0.818 40 E CB -0.000 29.552 29.700 -0.246 0.000 0.741 40 E HN 0.419 8.445 8.360 -0.523 0.020 0.477 41 H N -2.890 116.027 119.070 -0.256 0.000 2.544 41 H HA -0.036 4.434 4.556 -0.143 0.000 0.269 41 H C 0.797 175.999 175.328 -0.210 0.000 0.970 41 H CA 1.501 57.430 56.048 -0.198 0.000 1.219 41 H CB 0.389 30.042 29.762 -0.182 0.000 1.421 41 H HN -0.638 7.420 8.280 -0.143 0.136 0.555 42 Q N -2.625 117.116 119.800 -0.100 0.000 2.408 42 Q HA -0.166 4.111 4.340 -0.106 0.000 0.205 42 Q C 0.862 176.828 176.000 -0.056 0.000 0.919 42 Q CA 1.222 56.968 55.803 -0.094 0.000 0.932 42 Q CB 0.941 29.569 28.738 -0.184 0.000 1.058 42 Q HN -0.130 7.833 8.270 -0.185 0.196 0.517 43 Y N -3.439 116.707 120.300 -0.258 0.000 2.527 43 Y HA 0.042 4.500 4.550 -0.153 0.000 0.247 43 Y C -1.536 174.261 175.900 -0.171 0.000 1.138 43 Y CA -0.647 57.339 58.100 -0.190 0.000 1.228 43 Y CB 0.681 39.031 38.460 -0.183 0.000 1.252 43 Y HN -0.434 7.858 8.280 0.091 0.043 0.531 44 R N -4.213 116.243 120.500 -0.073 0.000 3.336 44 R HA -0.310 3.934 4.340 -0.161 0.000 0.260 44 R C -1.051 175.211 176.300 -0.063 0.000 1.032 44 R CA 0.467 56.502 56.100 -0.109 0.000 0.693 44 R CB -3.687 26.546 30.300 -0.113 0.000 1.134 44 R HN -0.336 7.867 8.270 -0.111 0.000 0.433 45 L N -2.278 118.906 121.223 -0.065 0.000 2.399 45 L HA 0.336 4.656 4.340 -0.033 0.000 0.265 45 L C -1.269 175.565 176.870 -0.061 0.000 1.089 45 L CA -2.770 52.034 54.840 -0.060 0.000 0.802 45 L CB -0.015 41.984 42.059 -0.101 0.000 1.180 45 L HN -0.017 8.054 8.230 -0.083 0.109 0.454 46 P HA 0.168 4.574 4.420 -0.023 0.000 0.274 46 P C -2.352 174.933 177.300 -0.024 0.000 1.260 46 P CA -2.090 60.998 63.100 -0.020 0.000 0.793 46 P CB -0.724 30.978 31.700 0.004 0.000 1.048 47 P HA 0.025 4.607 4.420 -0.024 -0.176 0.268 47 P C -0.695 176.625 177.300 0.034 0.000 1.282 47 P CA 0.179 63.277 63.100 -0.002 0.000 0.880 47 P CB -0.155 31.549 31.700 0.006 0.000 0.971 48 M N 3.756 123.371 119.600 0.025 0.000 2.534 48 M HA 0.129 4.740 4.480 0.219 0.000 0.263 48 M C 1.669 178.093 176.300 0.207 0.000 1.152 48 M CA 2.003 57.389 55.300 0.143 0.000 1.145 48 M CB 0.521 33.120 32.600 -0.000 0.000 1.333 48 M HN -0.283 8.142 8.290 -0.041 -0.160 0.477 49 G N 0.438 109.278 108.800 0.066 0.000 2.596 49 G HA2 -0.437 3.580 3.960 0.083 0.000 0.223 49 G HA3 -0.437 3.609 3.960 0.031 -0.068 0.223 49 G C 0.350 175.325 174.900 0.125 0.000 1.120 49 G CA 2.557 47.704 45.100 0.079 0.000 0.752 49 G HN 0.482 8.770 8.290 -0.003 0.000 0.596 50 K N 0.672 121.136 120.400 0.106 0.000 2.103 50 K HA -0.149 4.207 4.320 0.061 0.000 0.204 50 K C 1.027 177.679 176.600 0.086 0.000 1.052 50 K CA 2.134 58.468 56.287 0.078 0.000 0.945 50 K CB -0.482 32.049 32.500 0.051 0.000 0.722 50 K HN -0.121 8.158 8.250 0.093 0.027 0.443 51 A N -2.323 120.583 122.820 0.144 0.000 1.970 51 A HA -0.097 4.207 4.320 -0.026 0.000 0.216 51 A C 1.581 179.122 177.584 -0.073 0.000 1.170 51 A CA 2.461 54.523 52.037 0.042 0.000 0.645 51 A CB 0.178 19.216 19.000 0.065 0.000 0.816 51 A HN 0.018 8.179 8.150 0.204 0.111 0.447 52 F N -4.198 115.752 119.950 0.000 0.000 2.695 52 F HA 0.044 4.560 4.527 -0.018 0.000 0.303 52 F C 1.681 177.487 175.800 0.010 0.000 1.091 52 F CA -0.022 57.981 58.000 0.005 0.000 1.300 52 F CB -0.056 38.971 39.000 0.045 0.000 1.071 52 F HN 0.244 8.768 8.300 0.543 0.102 0.578 53 Q N 0.704 120.599 119.800 0.159 0.000 2.197 53 Q HA -0.419 3.972 4.340 0.098 0.008 0.211 53 Q C 0.191 176.230 176.000 0.066 0.000 0.993 53 Q CA 3.158 59.017 55.803 0.093 0.000 0.883 53 Q CB -0.852 27.921 28.738 0.057 0.000 0.916 53 Q HN -0.344 7.837 8.270 0.156 0.184 0.418 54 E N -3.705 116.517 120.200 0.037 0.000 2.250 54 E HA -0.111 4.252 4.350 0.022 0.000 0.192 54 E C -0.098 176.517 176.600 0.026 0.000 0.986 54 E CA -0.183 56.227 56.400 0.016 0.000 0.849 54 E CB -0.121 29.568 29.700 -0.017 0.000 0.797 54 E HN 0.248 8.603 8.360 0.021 0.018 0.482 55 L N 0.689 121.937 121.223 0.042 0.000 2.467 55 L HA -0.067 4.286 4.340 0.021 0.000 0.270 55 L C -1.205 175.743 176.870 0.131 0.000 1.205 55 L CA -0.261 54.621 54.840 0.070 0.000 0.828 55 L CB 0.548 42.666 42.059 0.099 0.000 1.101 55 L HN -0.668 7.457 8.230 0.043 0.130 0.479 56 A N -0.090 122.806 122.820 0.127 0.000 2.443 56 A HA 0.291 4.712 4.320 0.168 0.000 0.278 56 A C 0.285 177.989 177.584 0.200 0.000 1.252 56 A CA -1.508 50.620 52.037 0.152 0.000 0.816 56 A CB 2.821 21.882 19.000 0.102 0.000 1.369 56 A HN -0.263 7.945 8.150 0.097 0.000 0.446 57 G N -1.729 107.208 108.800 0.228 0.000 2.491 57 G HA2 -0.428 3.755 3.960 0.374 0.000 0.218 57 G HA3 -0.428 3.806 3.960 0.146 -0.186 0.218 57 G C 0.858 175.777 174.900 0.032 0.000 1.180 57 G CA 2.589 47.805 45.100 0.194 0.000 0.774 57 G HN 0.250 8.672 8.290 0.219 0.000 0.562 58 K N 1.426 121.839 120.400 0.022 0.000 1.991 58 K HA -0.433 3.864 4.320 -0.039 0.000 0.212 58 K C 2.092 178.709 176.600 0.028 0.000 1.049 58 K CA 3.154 59.441 56.287 -0.001 0.000 0.932 58 K CB -1.238 31.264 32.500 0.004 0.000 0.717 58 K HN -0.080 8.195 8.250 0.042 0.000 0.441 59 E N 1.207 121.436 120.200 0.047 0.000 2.026 59 E HA -0.361 4.004 4.350 0.025 0.000 0.206 59 E C 2.473 179.122 176.600 0.083 0.000 1.028 59 E CA 2.594 59.020 56.400 0.043 0.000 0.845 59 E CB -0.862 28.855 29.700 0.027 0.000 0.772 59 E HN -0.527 7.863 8.360 0.051 0.000 0.462 60 L N -1.675 119.640 121.223 0.153 0.000 2.011 60 L HA -0.366 4.109 4.340 0.226 0.000 0.225 60 L C 3.016 180.130 176.870 0.407 0.000 1.084 60 L CA 3.586 58.629 54.840 0.338 0.000 0.791 60 L CB -0.410 41.904 42.059 0.425 0.000 0.898 60 L HN 0.016 8.343 8.230 0.161 0.000 0.440 61 C N -0.516 118.877 119.300 0.156 0.000 2.432 61 C HA -0.378 4.131 4.460 0.082 0.000 0.280 61 C C 1.017 176.076 174.990 0.116 0.000 1.353 61 C CA 2.128 61.189 59.018 0.071 0.000 1.766 61 C CB -1.436 26.254 27.740 -0.084 0.000 1.924 61 C HN -0.325 7.948 8.230 0.072 0.000 0.509 62 A N -1.589 121.292 122.820 0.102 0.000 2.208 62 A HA -0.131 4.231 4.320 0.069 0.000 0.209 62 A C 0.011 177.662 177.584 0.113 0.000 1.161 62 A CA 0.888 52.973 52.037 0.081 0.000 0.782 62 A CB -0.251 18.773 19.000 0.041 0.000 0.816 62 A HN 0.155 8.108 8.150 0.090 0.252 0.477 63 M N -2.427 117.285 119.600 0.187 0.000 2.154 63 M HA -0.004 4.524 4.480 0.080 0.000 0.251 63 M C -1.897 174.606 176.300 0.338 0.000 1.200 63 M CA 0.086 55.496 55.300 0.184 0.000 0.967 63 M CB 2.003 34.602 32.600 -0.002 0.000 1.362 63 M HN -0.458 7.777 8.290 0.241 0.200 0.522 64 S N -3.666 112.202 115.700 0.280 0.000 2.542 64 S HA 0.368 4.964 4.470 0.209 0.000 0.293 64 S C 0.414 175.064 174.600 0.084 0.000 1.089 64 S CA -1.639 56.660 58.200 0.165 0.000 0.961 64 S CB 3.312 66.540 63.200 0.047 0.000 1.062 64 S HN -0.150 8.265 8.310 0.176 0.000 0.483 65 E N 4.884 124.686 120.200 -0.663 0.000 2.119 65 E HA -0.520 3.570 4.350 -0.434 0.000 0.221 65 E C 1.748 178.343 176.600 -0.008 0.000 1.062 65 E CA 4.429 60.478 56.400 -0.585 0.000 0.894 65 E CB 0.123 29.404 29.700 -0.699 0.000 0.785 65 E HN 0.602 8.248 8.360 -1.189 0.000 0.472 66 E N -2.966 117.211 120.200 -0.039 0.000 2.114 66 E HA -0.393 3.977 4.350 0.033 0.000 0.199 66 E C 2.537 179.176 176.600 0.064 0.000 1.008 66 E CA 3.033 59.447 56.400 0.023 0.000 0.810 66 E CB -0.470 29.230 29.700 0.001 0.000 0.739 66 E HN 0.240 8.534 8.360 -0.110 0.000 0.456 67 Q N -2.160 117.683 119.800 0.071 0.000 2.061 67 Q HA -0.261 4.257 4.340 -0.026 -0.194 0.204 67 Q C 2.965 178.976 176.000 0.020 0.000 0.984 67 Q CA 2.380 58.189 55.803 0.010 0.000 0.846 67 Q CB -0.388 28.327 28.738 -0.039 0.000 0.902 67 Q HN -0.163 8.044 8.270 0.068 0.105 0.421 68 F N -3.165 116.846 119.950 0.102 0.000 2.269 68 F HA -0.260 4.452 4.527 0.309 0.000 0.301 68 F C 2.309 178.222 175.800 0.189 0.000 1.082 68 F CA 3.535 61.680 58.000 0.241 0.000 1.360 68 F CB -0.378 38.817 39.000 0.324 0.000 1.041 68 F HN -0.313 8.227 8.300 0.528 0.077 0.512 69 R N -3.094 117.563 120.500 0.261 0.000 2.246 69 R HA -0.042 4.641 4.340 0.191 -0.228 0.199 69 R C 1.451 177.807 176.300 0.092 0.000 0.984 69 R CA 1.435 57.633 56.100 0.164 0.000 1.015 69 R CB -0.181 30.189 30.300 0.117 0.000 0.930 69 R HN -0.706 7.548 8.270 0.238 0.159 0.475 70 Q N -1.211 118.618 119.800 0.049 0.000 2.297 70 Q HA -0.216 4.129 4.340 0.008 0.000 0.204 70 Q C 1.646 177.632 176.000 -0.024 0.000 0.962 70 Q CA 2.509 58.311 55.803 -0.002 0.000 0.879 70 Q CB 0.012 28.728 28.738 -0.037 0.000 0.947 70 Q HN -0.270 7.862 8.270 0.056 0.172 0.462 71 R N -4.706 115.776 120.500 -0.030 0.000 2.195 71 R HA 0.141 4.442 4.340 -0.065 0.000 0.197 71 R C 0.467 176.814 176.300 0.078 0.000 0.990 71 R CA 0.330 56.397 56.100 -0.054 0.000 1.048 71 R CB 1.270 31.399 30.300 -0.285 0.000 0.997 71 R HN -0.712 7.524 8.270 -0.001 0.033 0.502 72 S N -0.153 115.644 115.700 0.162 0.000 2.664 72 S HA 0.466 5.016 4.470 0.133 0.000 0.262 72 S C -1.450 173.230 174.600 0.134 0.000 1.229 72 S CA -3.663 54.644 58.200 0.178 0.000 1.151 72 S CB 2.152 65.516 63.200 0.273 0.000 1.054 72 S HN -0.671 7.743 8.310 0.172 0.000 0.483 73 P HA -0.014 4.449 4.420 0.072 0.000 0.215 73 P C 0.325 177.663 177.300 0.063 0.000 1.157 73 P CA 1.500 64.640 63.100 0.068 0.000 0.859 73 P CB 0.330 32.058 31.700 0.046 0.000 0.786 74 L N -4.261 116.994 121.223 0.053 0.000 2.265 74 L HA -0.034 4.328 4.340 0.036 0.000 0.215 74 L C 0.828 177.726 176.870 0.046 0.000 1.117 74 L CA 1.380 56.244 54.840 0.041 0.000 0.782 74 L CB -0.550 41.525 42.059 0.026 0.000 0.914 74 L HN -0.136 8.125 8.230 0.052 0.000 0.441 75 G N -5.476 103.362 108.800 0.063 0.000 2.463 75 G HA2 0.234 4.218 3.960 0.040 0.000 0.211 75 G HA3 0.234 4.216 3.960 0.037 0.000 0.211 75 G C 0.343 175.306 174.900 0.104 0.000 1.881 75 G CA -0.206 44.928 45.100 0.058 0.000 0.722 75 G HN -0.766 7.430 8.290 0.079 0.142 0.709 76 G N 2.588 111.497 108.800 0.182 0.000 3.133 76 G HA2 -0.571 3.764 3.960 0.447 0.000 0.357 76 G HA3 -0.571 3.568 3.960 0.233 -0.039 0.357 76 G C 0.907 175.936 174.900 0.214 0.000 1.229 76 G CA 2.075 47.341 45.100 0.276 0.000 1.018 76 G HN -0.695 7.713 8.290 0.197 0.000 0.635 77 D N 4.691 125.182 120.400 0.151 0.000 2.218 77 D HA -0.340 4.386 4.640 0.143 0.000 0.194 77 D C 2.287 178.643 176.300 0.093 0.000 1.007 77 D CA 2.813 56.888 54.000 0.125 0.000 0.879 77 D CB -0.254 40.607 40.800 0.103 0.000 0.918 77 D HN -0.317 8.135 8.370 0.138 0.000 0.449 78 V N -1.002 118.945 119.914 0.053 0.000 2.255 78 V HA -0.523 3.598 4.120 0.002 0.000 0.247 78 V C 1.747 177.785 176.094 -0.093 0.000 1.051 78 V CA 3.599 65.876 62.300 -0.039 0.000 1.018 78 V CB -0.239 31.516 31.823 -0.114 0.000 0.641 78 V HN -0.494 7.606 8.190 0.068 0.131 0.445 79 L N -1.237 119.947 121.223 -0.065 0.000 1.961 79 L HA -0.537 3.741 4.340 -0.104 0.000 0.210 79 L C 1.847 178.628 176.870 -0.149 0.000 1.072 79 L CA 3.341 58.163 54.840 -0.030 0.000 0.749 79 L CB -0.744 41.435 42.059 0.199 0.000 0.889 79 L HN -0.227 7.924 8.230 0.004 0.081 0.432 80 H N -1.728 116.953 119.070 -0.649 0.000 2.492 80 H HA -0.421 3.482 4.556 -1.089 0.000 0.296 80 H C 1.770 176.974 175.328 -0.207 0.000 1.095 80 H CA 3.345 58.970 56.048 -0.704 0.000 1.281 80 H CB 0.359 29.840 29.762 -0.469 0.000 1.374 80 H HN -0.537 7.540 8.280 -0.338 0.000 0.545 81 A N 0.385 123.164 122.820 -0.070 0.000 1.843 81 A HA -0.267 4.017 4.320 -0.061 0.000 0.213 81 A C 1.035 178.655 177.584 0.060 0.000 1.239 81 A CA 2.601 54.633 52.037 -0.007 0.000 0.606 81 A CB -0.649 18.396 19.000 0.075 0.000 0.903 81 A HN -0.299 7.675 8.150 -0.018 0.165 0.455 82 H N -0.904 118.190 119.070 0.040 0.000 2.541 82 H HA -0.274 4.413 4.556 0.217 0.000 0.289 82 H C 1.275 176.877 175.328 0.456 0.000 1.054 82 H CA 3.237 59.397 56.048 0.187 0.000 1.250 82 H CB 0.174 29.904 29.762 -0.054 0.000 1.369 82 H HN 0.033 8.393 8.280 0.134 0.000 0.578 83 L N -3.377 118.085 121.223 0.398 0.000 2.168 83 L HA -0.169 4.240 4.340 0.114 0.000 0.203 83 L C 0.909 177.812 176.870 0.056 0.000 1.078 83 L CA 1.933 56.859 54.840 0.144 0.000 0.780 83 L CB 0.285 42.234 42.059 -0.184 0.000 0.939 83 L HN -0.220 8.065 8.230 0.224 0.080 0.451 84 D N -0.358 119.993 120.400 -0.082 0.000 2.170 84 D HA -0.385 4.156 4.640 -0.164 0.000 0.193 84 D C 2.078 178.387 176.300 0.016 0.000 1.004 84 D CA 3.705 57.640 54.000 -0.108 0.000 0.860 84 D CB -0.229 40.476 40.800 -0.158 0.000 0.931 84 D HN -0.592 7.600 8.370 -0.158 0.083 0.448 85 I N -1.685 118.948 120.570 0.105 0.000 2.264 85 I HA -0.428 3.748 4.170 0.009 0.000 0.248 85 I C 1.947 178.110 176.117 0.076 0.000 1.111 85 I CA 3.860 65.209 61.300 0.080 0.000 1.382 85 I CB -0.362 37.677 38.000 0.065 0.000 1.060 85 I HN -0.808 7.472 8.210 0.128 0.007 0.418 86 W N -1.332 119.928 121.300 -0.067 0.000 2.423 86 W HA -0.305 4.311 4.660 -0.073 0.000 0.321 86 W C 1.882 178.279 176.519 -0.203 0.000 1.180 86 W CA 3.885 61.154 57.345 -0.126 0.000 1.322 86 W CB -0.908 28.434 29.460 -0.197 0.000 1.174 86 W HN -0.066 8.379 8.180 0.653 0.126 0.470 87 K N -1.040 119.362 120.400 0.004 0.000 2.089 87 K HA -0.531 3.700 4.320 -0.148 0.000 0.210 87 K C 2.688 179.249 176.600 -0.064 0.000 1.048 87 K CA 3.276 59.505 56.287 -0.097 0.000 0.926 87 K CB -0.926 31.501 32.500 -0.122 0.000 0.714 87 K HN -0.213 8.047 8.250 0.017 0.000 0.448 88 S N -0.657 115.018 115.700 -0.042 0.000 2.368 88 S HA -0.262 4.184 4.470 -0.041 0.000 0.225 88 S C 1.586 176.156 174.600 -0.050 0.000 1.030 88 S CA 2.882 61.057 58.200 -0.041 0.000 0.999 88 S CB -0.442 62.738 63.200 -0.033 0.000 0.844 88 S HN 0.024 8.205 8.310 -0.025 0.114 0.459 89 A N -0.196 122.586 122.820 -0.062 0.000 2.014 89 A HA -0.117 4.161 4.320 -0.070 0.000 0.218 89 A C 1.252 178.788 177.584 -0.079 0.000 1.163 89 A CA 2.045 54.033 52.037 -0.080 0.000 0.652 89 A CB -0.093 18.834 19.000 -0.123 0.000 0.808 89 A HN -0.400 7.631 8.150 -0.055 0.086 0.449 90 A N -2.889 119.883 122.820 -0.080 0.000 2.123 90 A HA -0.011 4.259 4.320 -0.083 0.000 0.214 90 A C 1.025 178.565 177.584 -0.073 0.000 1.152 90 A CA 1.440 53.424 52.037 -0.087 0.000 0.728 90 A CB -0.178 18.750 19.000 -0.121 0.000 0.814 90 A HN 0.139 8.109 8.150 -0.075 0.134 0.464 91 S N -0.461 115.202 115.700 -0.062 0.000 2.767 91 S HA -0.060 4.380 4.470 -0.050 0.000 0.253 91 S C -0.060 174.516 174.600 -0.040 0.000 1.082 91 S CA -0.989 57.182 58.200 -0.049 0.000 1.148 91 S CB -0.557 62.617 63.200 -0.042 0.000 0.808 91 S HN -0.570 7.542 8.310 -0.062 0.160 0.466 92 G N 1.229 110.004 108.800 -0.043 0.000 2.728 92 G HA2 -0.260 3.678 3.960 -0.037 0.000 0.686 92 G HA3 -0.260 3.682 3.960 -0.031 0.000 0.686 92 G C -1.891 172.988 174.900 -0.036 0.000 1.337 92 G CA -0.782 44.296 45.100 -0.036 0.000 0.861 92 G HN -0.782 7.363 8.290 -0.050 0.115 0.597 93 P HA -0.013 4.385 4.420 -0.037 0.000 0.216 93 P C -0.055 177.229 177.300 -0.026 0.000 1.153 93 P CA 1.208 64.289 63.100 -0.032 0.000 0.844 93 P CB 0.759 32.440 31.700 -0.030 0.000 0.787 94 S N -3.505 112.182 115.700 -0.022 0.000 2.891 94 S HA 0.067 4.527 4.470 -0.017 0.000 0.247 94 S C 0.115 174.706 174.600 -0.016 0.000 1.063 94 S CA 0.680 58.869 58.200 -0.018 0.000 0.857 94 S CB 0.818 64.009 63.200 -0.015 0.000 0.800 94 S HN -0.299 7.998 8.310 -0.023 0.000 0.540 95 S N 2.023 117.713 115.700 -0.017 0.000 2.557 95 S HA 0.258 4.719 4.470 -0.014 0.000 0.291 95 S C -0.630 173.959 174.600 -0.018 0.000 1.116 95 S CA -0.285 57.906 58.200 -0.015 0.000 0.992 95 S CB 0.854 64.047 63.200 -0.012 0.000 1.028 95 S HN -0.245 8.054 8.310 -0.018 0.000 0.484 96 G N 0.000 108.789 108.800 -0.018 0.000 5.446 96 G HA2 0.000 nan 3.960 nan 0.000 0.244 96 G HA3 0.000 4.057 3.960 -0.025 -0.112 0.244 96 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 96 G HN 0.000 8.280 8.290 -0.016 0.000 0.925