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 7pcy_1_A DATA FIRST_RESID 0 DATA SEQUENCE AAIVKLGGDD GSLAFVPNNI TVGAGESIEF INNAGFPHNI VFDEDAVPAG DATA SEQUENCE VDADAISAXE XDYLNSKGQT VVRKLTTPGT YGVYCDPHSG AGMKMTITVQ 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 0 A HA 0.000 4.291 4.320 -0.048 0.000 0.244 0 A C 0.000 177.549 177.584 -0.059 0.000 1.274 0 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 0 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 1 A N 3.912 126.681 122.820 -0.085 0.000 2.309 1 A HA 0.466 4.734 4.320 -0.087 0.000 0.298 1 A C -1.853 175.638 177.584 -0.156 0.000 1.165 1 A CA -0.986 50.984 52.037 -0.111 0.000 0.821 1 A CB 1.765 20.688 19.000 -0.127 0.000 1.102 1 A HN 0.529 8.624 8.150 -0.092 0.000 0.500 2 I N 2.291 122.784 120.570 -0.128 0.000 2.404 2 I HA 0.668 4.925 4.170 -0.160 -0.184 0.293 2 I C -0.479 175.558 176.117 -0.133 0.000 0.992 2 I CA -0.771 60.452 61.300 -0.129 0.000 1.149 2 I CB 2.320 40.282 38.000 -0.064 0.000 1.315 2 I HN 0.206 8.358 8.210 -0.097 0.000 0.446 3 V N 8.410 128.221 119.914 -0.172 0.000 2.531 3 V HA 0.288 4.548 4.120 -0.026 -0.156 0.301 3 V C -1.608 174.515 176.094 0.049 0.000 1.034 3 V CA -1.440 60.816 62.300 -0.074 0.000 0.865 3 V CB 3.440 35.178 31.823 -0.142 0.000 0.995 3 V HN 0.754 8.818 8.190 -0.210 0.000 0.424 4 K N 6.050 126.491 120.400 0.068 0.000 2.143 4 K HA 0.575 5.128 4.320 0.078 -0.186 0.272 4 K C -0.754 175.868 176.600 0.037 0.000 1.001 4 K CA -1.305 55.021 56.287 0.064 0.000 0.915 4 K CB 1.868 34.388 32.500 0.034 0.000 1.047 4 K HN 0.487 8.771 8.250 0.057 0.000 0.458 5 L N 1.688 122.904 121.223 -0.011 0.000 2.272 5 L HA 0.114 4.168 4.340 -0.477 0.000 0.284 5 L C -0.735 175.968 176.870 -0.278 0.000 1.045 5 L CA -0.836 53.833 54.840 -0.285 0.000 0.842 5 L CB -0.744 41.172 42.059 -0.237 0.000 1.224 5 L HN 0.275 8.539 8.230 0.056 0.000 0.430 6 G N 3.490 112.081 108.800 -0.349 0.000 2.788 6 G HA2 -0.314 3.712 3.960 -0.187 0.000 0.686 6 G HA3 -0.314 3.908 3.960 -0.050 -0.291 0.686 6 G C -1.089 173.755 174.900 -0.094 0.000 1.147 6 G CA -0.728 44.272 45.100 -0.167 0.000 0.755 6 G HN 0.411 8.459 8.290 -0.405 0.000 0.634 7 G N -0.364 108.383 108.800 -0.087 0.000 2.476 7 G HA2 0.156 4.091 3.960 -0.042 0.000 0.286 7 G HA3 0.156 4.207 3.960 -0.056 -0.125 0.286 7 G C 0.298 175.165 174.900 -0.055 0.000 1.177 7 G CA -1.448 43.618 45.100 -0.057 0.000 0.870 7 G HN -0.017 8.212 8.290 -0.102 0.000 0.528 8 D N 2.514 122.893 120.400 -0.035 0.000 2.221 8 D HA -0.217 4.406 4.640 -0.029 0.000 0.204 8 D C 0.392 176.667 176.300 -0.042 0.000 0.982 8 D CA 2.806 56.788 54.000 -0.030 0.000 0.857 8 D CB -0.206 40.585 40.800 -0.016 0.000 0.934 8 D HN 0.384 8.739 8.370 -0.026 0.000 0.475 9 D N -3.912 116.461 120.400 -0.045 0.000 2.340 9 D HA -0.037 4.577 4.640 -0.044 0.000 0.220 9 D C 0.980 177.240 176.300 -0.067 0.000 1.039 9 D CA -0.472 53.499 54.000 -0.048 0.000 0.866 9 D CB -0.829 39.948 40.800 -0.039 0.000 0.913 9 D HN -0.358 7.957 8.370 -0.042 0.029 0.523 10 G N 0.823 109.571 108.800 -0.086 0.000 2.141 10 G HA2 -0.384 3.548 3.960 -0.141 0.000 0.242 10 G HA3 -0.384 3.503 3.960 -0.122 0.000 0.242 10 G C -0.378 174.449 174.900 -0.121 0.000 0.982 10 G CA -0.068 44.961 45.100 -0.119 0.000 0.662 10 G HN 0.103 8.128 8.290 -0.082 0.217 0.527 11 S N -0.278 115.363 115.700 -0.098 0.000 2.562 11 S HA -0.058 4.352 4.470 -0.100 0.000 0.281 11 S C 0.551 175.072 174.600 -0.131 0.000 1.333 11 S CA -0.180 57.961 58.200 -0.099 0.000 1.052 11 S CB 1.143 64.302 63.200 -0.068 0.000 0.884 11 S HN -0.759 7.688 8.310 -0.083 -0.187 0.506 12 L N 4.481 125.610 121.223 -0.157 0.000 2.423 12 L HA 0.086 4.307 4.340 -0.198 0.000 0.249 12 L C -1.737 175.041 176.870 -0.154 0.000 1.276 12 L CA -0.638 54.080 54.840 -0.203 0.000 1.199 12 L CB -2.315 39.551 42.059 -0.322 0.000 1.407 12 L HN 0.492 8.636 8.230 -0.143 0.000 0.410 13 A N -0.464 122.245 122.820 -0.184 0.000 2.515 13 A HA 0.421 4.710 4.320 -0.052 0.000 0.296 13 A C -2.282 175.173 177.584 -0.216 0.000 1.094 13 A CA -1.464 50.498 52.037 -0.124 0.000 0.718 13 A CB 3.426 22.411 19.000 -0.025 0.000 1.307 13 A HN -0.492 7.492 8.150 -0.203 0.044 0.408 14 F N -0.707 119.216 119.950 -0.045 0.000 2.420 14 F HA 0.531 5.215 4.527 -0.033 -0.177 0.352 14 F C 0.119 175.910 175.800 -0.016 0.000 1.108 14 F CA 0.123 58.109 58.000 -0.024 0.000 1.162 14 F CB 1.274 40.284 39.000 0.016 0.000 1.118 14 F HN 0.379 8.842 8.300 0.271 0.000 0.510 15 V N 4.143 124.144 119.914 0.146 0.000 2.349 15 V HA 0.352 4.517 4.120 0.075 0.000 0.284 15 V C -1.998 174.132 176.094 0.061 0.000 1.014 15 V CA -4.591 57.754 62.300 0.075 0.000 0.826 15 V CB 1.009 32.849 31.823 0.028 0.000 1.009 15 V HN 0.597 8.870 8.190 0.139 0.000 0.431 16 P HA 0.334 4.784 4.420 0.050 0.000 0.279 16 P C -1.629 175.720 177.300 0.082 0.000 1.276 16 P CA -0.994 62.135 63.100 0.050 0.000 0.801 16 P CB 1.303 33.015 31.700 0.021 0.000 1.127 17 N N -5.690 113.053 118.700 0.072 0.000 2.230 17 N HA -0.097 4.698 4.740 0.091 0.000 0.202 17 N C -1.354 174.165 175.510 0.015 0.000 1.119 17 N CA -0.110 52.983 53.050 0.071 0.000 0.851 17 N CB 0.593 39.143 38.487 0.106 0.000 0.990 17 N HN 0.193 8.608 8.380 0.058 0.000 0.497 18 N N -0.672 118.035 118.700 0.012 0.000 2.397 18 N HA 0.716 5.638 4.740 0.000 -0.181 0.291 18 N C -1.841 173.668 175.510 -0.002 0.000 1.065 18 N CA -0.711 52.341 53.050 0.005 0.000 0.884 18 N CB 2.249 40.744 38.487 0.012 0.000 1.551 18 N HN -0.482 7.835 8.380 0.018 0.074 0.487 19 I N -2.944 117.622 120.570 -0.007 0.000 2.913 19 I HA 0.510 4.671 4.170 -0.014 0.000 0.302 19 I C -2.166 173.948 176.117 -0.005 0.000 1.246 19 I CA -1.280 60.010 61.300 -0.017 0.000 1.010 19 I CB 4.146 42.119 38.000 -0.045 0.000 1.259 19 I HN 0.148 8.357 8.210 -0.001 0.000 0.434 20 T N 7.354 121.904 114.554 -0.007 0.000 2.809 20 T HA 0.800 5.358 4.350 0.012 -0.200 0.284 20 T C -0.962 173.731 174.700 -0.012 0.000 0.992 20 T CA -0.948 61.153 62.100 0.001 0.000 0.957 20 T CB 0.960 69.832 68.868 0.007 0.000 0.942 20 T HN 0.056 8.287 8.240 -0.014 0.000 0.439 21 V N 3.472 123.379 119.914 -0.012 0.000 3.102 21 V HA 0.563 4.668 4.120 -0.024 0.000 0.312 21 V C -2.382 173.705 176.094 -0.011 0.000 1.135 21 V CA -3.481 58.805 62.300 -0.023 0.000 1.022 21 V CB 3.841 35.636 31.823 -0.046 0.000 1.056 21 V HN 0.602 8.791 8.190 -0.002 0.000 0.436 22 G N -1.597 107.195 108.800 -0.014 0.000 2.504 22 G HA2 0.362 4.470 3.960 0.001 0.000 0.288 22 G HA3 0.362 4.318 3.960 -0.007 0.000 0.288 22 G C -1.782 173.112 174.900 -0.010 0.000 1.182 22 G CA -2.084 43.012 45.100 -0.006 0.000 0.894 22 G HN 0.092 8.703 8.290 -0.020 -0.333 0.521 23 A N 0.798 123.617 122.820 -0.001 0.000 2.488 23 A HA -0.182 4.285 4.320 -0.006 -0.151 0.249 23 A C 0.925 178.503 177.584 -0.010 0.000 1.083 23 A CA 0.198 52.233 52.037 -0.002 0.000 0.768 23 A CB -0.183 18.824 19.000 0.011 0.000 1.017 23 A HN -0.464 7.689 8.150 0.005 0.000 0.496 24 G N 3.492 112.281 108.800 -0.019 0.000 2.179 24 G HA2 -0.542 3.404 3.960 -0.022 0.000 0.260 24 G HA3 -0.542 3.410 3.960 -0.013 0.000 0.260 24 G C -1.353 173.535 174.900 -0.020 0.000 0.977 24 G CA -0.185 44.904 45.100 -0.018 0.000 0.641 24 G HN 0.731 9.005 8.290 -0.026 0.000 0.533 25 E N 0.856 121.040 120.200 -0.026 0.000 2.313 25 E HA 0.073 4.409 4.350 -0.023 0.000 0.276 25 E C -0.629 175.950 176.600 -0.034 0.000 1.031 25 E CA -1.019 55.364 56.400 -0.028 0.000 0.857 25 E CB 1.057 30.737 29.700 -0.032 0.000 1.040 25 E HN -0.637 7.644 8.360 -0.028 0.063 0.408 26 S N 4.668 120.350 115.700 -0.030 0.000 2.533 26 S HA 0.058 4.641 4.470 -0.020 -0.125 0.282 26 S C -0.349 174.216 174.600 -0.058 0.000 1.304 26 S CA 1.385 59.567 58.200 -0.030 0.000 1.063 26 S CB 0.299 63.486 63.200 -0.021 0.000 0.881 26 S HN 0.381 8.676 8.310 -0.026 0.000 0.493 27 I N 5.691 126.222 120.570 -0.064 0.000 2.389 27 I HA 0.434 4.676 4.170 -0.205 -0.195 0.288 27 I C -1.274 174.741 176.117 -0.169 0.000 0.999 27 I CA -0.858 60.341 61.300 -0.169 0.000 1.129 27 I CB 2.011 39.893 38.000 -0.196 0.000 1.288 27 I HN 0.745 8.941 8.210 -0.023 0.000 0.444 28 E N 6.408 126.466 120.200 -0.236 0.000 2.113 28 E HA 0.541 5.039 4.350 -0.008 -0.153 0.273 28 E C -1.215 175.251 176.600 -0.224 0.000 0.924 28 E CA -1.724 54.601 56.400 -0.124 0.000 0.764 28 E CB 2.531 32.197 29.700 -0.057 0.000 1.104 28 E HN 0.799 9.003 8.360 -0.260 0.000 0.406 29 F N 5.024 125.004 119.950 0.051 0.000 2.391 29 F HA 0.500 5.251 4.527 0.074 -0.180 0.359 29 F C -0.458 175.375 175.800 0.055 0.000 1.122 29 F CA -0.687 57.354 58.000 0.068 0.000 1.120 29 F CB 1.309 40.364 39.000 0.091 0.000 1.142 29 F HN 0.704 9.192 8.300 0.313 0.000 0.483 30 I N 3.593 124.272 120.570 0.183 0.000 2.382 30 I HA 0.356 4.772 4.170 0.118 -0.176 0.286 30 I C -0.938 175.263 176.117 0.140 0.000 1.002 30 I CA -1.516 59.860 61.300 0.126 0.000 1.135 30 I CB 1.978 40.024 38.000 0.076 0.000 1.288 30 I HN 0.735 9.040 8.210 0.158 0.000 0.448 31 N N 7.687 126.470 118.700 0.138 0.000 2.440 31 N HA -0.182 4.712 4.740 0.257 0.000 0.265 31 N C -1.069 174.609 175.510 0.281 0.000 1.239 31 N CA 1.049 54.221 53.050 0.203 0.000 0.909 31 N CB 0.713 39.234 38.487 0.057 0.000 1.066 31 N HN 0.141 8.585 8.380 0.107 0.000 0.474 32 N N 7.552 126.482 118.700 0.384 0.000 2.684 32 N HA 0.290 5.181 4.740 0.252 0.000 0.220 32 N C -1.873 173.799 175.510 0.269 0.000 1.037 32 N CA 0.686 53.907 53.050 0.285 0.000 0.975 32 N CB 2.770 41.328 38.487 0.119 0.000 1.426 32 N HN 0.141 8.745 8.380 0.374 0.000 0.450 33 A N -5.125 117.722 122.820 0.044 0.000 2.605 33 A HA 0.302 4.099 4.320 -0.872 0.000 0.294 33 A C -1.590 175.691 177.584 -0.505 0.000 1.062 33 A CA -0.129 51.611 52.037 -0.495 0.000 0.682 33 A CB 1.623 20.498 19.000 -0.208 0.000 1.278 33 A HN -0.164 8.074 8.150 0.147 0.000 0.410 34 G N -1.610 106.711 108.800 -0.797 0.000 2.204 34 G HA2 -0.281 3.428 3.960 -0.419 0.000 0.244 34 G HA3 -0.281 3.515 3.960 -0.272 0.000 0.244 34 G C -1.165 173.424 174.900 -0.520 0.000 1.062 34 G CA -0.010 44.809 45.100 -0.469 0.000 0.798 34 G HN 0.129 7.812 8.290 -1.012 0.000 0.496 35 F N -1.717 118.077 119.950 -0.260 0.000 2.595 35 F HA -0.096 4.057 4.527 -0.622 0.000 0.359 35 F C -0.539 175.087 175.800 -0.291 0.000 1.147 35 F CA -1.490 56.289 58.000 -0.369 0.000 1.341 35 F CB -0.049 38.849 39.000 -0.171 0.000 1.104 35 F HN -0.523 6.926 8.300 -1.417 0.000 0.603 36 P HA 0.362 4.863 4.420 -0.149 -0.171 0.285 36 P C -1.899 175.006 177.300 -0.658 0.000 1.269 36 P CA -0.983 61.902 63.100 -0.359 0.000 0.844 36 P CB 2.143 33.532 31.700 -0.518 0.000 1.094 37 H N -1.809 117.177 119.070 -0.141 0.000 2.894 37 H HA 0.581 4.989 4.556 -0.246 0.000 0.368 37 H C -0.929 174.315 175.328 -0.141 0.000 1.181 37 H CA -1.101 54.850 56.048 -0.162 0.000 1.146 37 H CB 5.097 34.827 29.762 -0.054 0.000 1.839 37 H HN -0.039 8.151 8.280 -0.150 0.000 0.557 38 N N -1.418 117.305 118.700 0.039 0.000 2.853 38 N HA 0.147 4.909 4.740 0.037 0.000 0.258 38 N C -2.119 173.370 175.510 -0.035 0.000 1.444 38 N CA -0.717 52.347 53.050 0.023 0.000 0.837 38 N CB 2.943 41.487 38.487 0.094 0.000 1.489 38 N HN -0.107 8.299 8.380 0.045 0.000 0.529 39 I N -1.229 119.266 120.570 -0.124 0.000 2.466 39 I HA 0.189 4.204 4.170 -0.258 0.000 0.279 39 I C -2.036 173.892 176.117 -0.315 0.000 1.033 39 I CA -1.474 59.657 61.300 -0.283 0.000 1.123 39 I CB 0.019 37.718 38.000 -0.502 0.000 1.237 39 I HN 0.062 8.211 8.210 -0.102 0.000 0.460 40 V N 6.787 126.425 119.914 -0.461 0.000 2.384 40 V HA 0.314 4.286 4.120 -0.246 0.000 0.287 40 V C -1.220 174.558 176.094 -0.527 0.000 1.020 40 V CA -2.334 59.670 62.300 -0.494 0.000 0.850 40 V CB 0.586 31.962 31.823 -0.745 0.000 0.987 40 V HN 0.679 8.563 8.190 -0.509 0.000 0.436 41 F N 7.079 126.916 119.950 -0.187 0.000 2.424 41 F HA 0.001 4.621 4.527 -0.035 -0.114 0.356 41 F C -0.025 175.796 175.800 0.034 0.000 1.110 41 F CA 0.561 58.540 58.000 -0.036 0.000 1.161 41 F CB 1.045 40.069 39.000 0.041 0.000 1.115 41 F HN 0.263 8.664 8.300 0.169 0.000 0.507 42 D N 4.899 125.460 120.400 0.269 0.000 2.358 42 D HA -0.066 4.804 4.640 0.383 0.000 0.258 42 D C 1.047 177.467 176.300 0.201 0.000 1.223 42 D CA -0.597 53.583 54.000 0.300 0.000 0.886 42 D CB 0.822 41.795 40.800 0.289 0.000 1.120 42 D HN 0.126 8.640 8.370 0.241 0.000 0.482 43 E N 5.533 125.832 120.200 0.165 0.000 2.160 43 E HA -0.301 4.108 4.350 0.098 0.000 0.195 43 E C 0.900 177.540 176.600 0.066 0.000 0.991 43 E CA 2.864 59.325 56.400 0.101 0.000 0.810 43 E CB -0.099 29.650 29.700 0.082 0.000 0.742 43 E HN 0.515 8.986 8.360 0.185 0.000 0.466 44 D N -2.430 118.011 120.400 0.069 0.000 2.349 44 D HA -0.058 4.597 4.640 0.026 0.000 0.224 44 D C -0.304 176.014 176.300 0.029 0.000 1.029 44 D CA 1.182 55.205 54.000 0.038 0.000 0.879 44 D CB 0.200 41.019 40.800 0.032 0.000 0.906 44 D HN -0.348 8.266 8.370 0.091 -0.190 0.528 45 A N -0.518 122.330 122.820 0.047 0.000 3.365 45 A HA 0.332 4.651 4.320 -0.002 0.000 0.258 45 A C -2.521 175.063 177.584 0.000 0.000 0.964 45 A CA -0.733 51.320 52.037 0.027 0.000 0.988 45 A CB 0.987 20.017 19.000 0.050 0.000 1.193 45 A HN -0.105 7.702 8.150 0.074 0.387 0.508 46 V N -3.989 115.879 119.914 -0.077 0.000 3.078 46 V HA 0.896 4.745 4.120 -0.452 0.000 0.311 46 V C -2.777 173.148 176.094 -0.282 0.000 1.138 46 V CA -4.531 57.608 62.300 -0.267 0.000 1.007 46 V CB 1.741 33.492 31.823 -0.120 0.000 1.045 46 V HN -0.615 7.540 8.190 -0.059 0.000 0.432 47 P HA 0.080 4.383 4.420 -0.195 0.000 0.269 47 P C -0.915 176.303 177.300 -0.138 0.000 1.215 47 P CA -0.198 62.751 63.100 -0.252 0.000 0.780 47 P CB 0.540 32.078 31.700 -0.270 0.000 0.898 48 A N 2.101 124.869 122.820 -0.087 0.000 2.540 48 A HA -0.209 4.083 4.320 -0.047 0.000 0.239 48 A C 1.343 178.902 177.584 -0.042 0.000 1.061 48 A CA 1.417 53.423 52.037 -0.051 0.000 0.758 48 A CB 0.051 19.030 19.000 -0.036 0.000 0.991 48 A HN 0.082 8.183 8.150 -0.083 0.000 0.502 49 G N 1.509 110.291 108.800 -0.030 0.000 2.253 49 G HA2 -0.215 3.736 3.960 -0.015 0.000 0.251 49 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.251 49 G C -0.568 174.321 174.900 -0.019 0.000 0.998 49 G CA 0.085 45.173 45.100 -0.020 0.000 0.621 49 G HN 0.246 8.520 8.290 -0.027 0.000 0.524 50 V N 1.337 121.233 119.914 -0.031 0.000 2.583 50 V HA 0.100 4.214 4.120 -0.010 0.000 0.287 50 V C -0.749 175.335 176.094 -0.017 0.000 1.051 50 V CA -0.405 61.884 62.300 -0.019 0.000 1.010 50 V CB 0.803 32.626 31.823 -0.000 0.000 0.988 50 V HN -0.578 7.498 8.190 -0.047 0.087 0.478 51 D N 7.748 128.138 120.400 -0.016 0.000 2.441 51 D HA 0.030 4.669 4.640 -0.002 0.000 0.221 51 D C -0.136 176.156 176.300 -0.013 0.000 1.156 51 D CA -1.551 52.443 54.000 -0.010 0.000 0.896 51 D CB 0.180 40.973 40.800 -0.010 0.000 1.028 51 D HN 0.180 8.539 8.370 -0.019 0.000 0.509 52 A N 6.165 128.994 122.820 0.014 0.000 1.948 52 A HA -0.380 3.961 4.320 0.035 0.000 0.220 52 A C 1.239 178.856 177.584 0.055 0.000 1.177 52 A CA 2.745 54.813 52.037 0.052 0.000 0.636 52 A CB -0.037 19.027 19.000 0.107 0.000 0.815 52 A HN 0.355 8.518 8.150 0.021 0.000 0.449 53 D N -3.154 117.269 120.400 0.039 0.000 2.178 53 D HA -0.214 4.456 4.640 0.050 0.000 0.202 53 D C 1.003 177.314 176.300 0.019 0.000 0.974 53 D CA 2.471 56.493 54.000 0.036 0.000 0.841 53 D CB -0.424 40.393 40.800 0.028 0.000 0.953 53 D HN -0.466 8.033 8.370 0.033 -0.110 0.478 54 A N -2.530 120.289 122.820 -0.002 0.000 1.970 54 A HA -0.129 4.188 4.320 -0.005 0.000 0.216 54 A C 1.174 178.738 177.584 -0.033 0.000 1.170 54 A CA 2.219 54.246 52.037 -0.016 0.000 0.645 54 A CB 0.543 19.530 19.000 -0.022 0.000 0.816 54 A HN -0.567 7.639 8.150 -0.007 -0.061 0.447 55 I N -8.309 112.213 120.570 -0.080 0.000 3.226 55 I HA -0.068 4.038 4.170 -0.107 0.000 0.277 55 I C 0.284 176.424 176.117 0.039 0.000 1.243 55 I CA -0.018 61.183 61.300 -0.166 0.000 1.459 55 I CB 0.124 37.818 38.000 -0.511 0.000 1.093 55 I HN -0.763 7.395 8.210 -0.088 0.000 0.453 56 S N 2.114 117.901 115.700 0.144 0.000 2.608 56 S HA -0.002 4.770 4.470 0.380 -0.075 0.261 56 S C -0.748 173.901 174.600 0.083 0.000 1.314 56 S CA 1.566 59.894 58.200 0.213 0.000 0.992 56 S CB 0.780 64.055 63.200 0.124 0.000 0.935 56 S HN -0.672 7.657 8.310 0.084 0.032 0.564 62 Y N -0.720 119.562 120.300 -0.029 0.000 2.610 62 Y HA -0.123 4.554 4.550 -0.029 -0.144 0.332 62 Y C 0.629 176.507 175.900 -0.036 0.000 1.201 62 Y CA -1.474 56.607 58.100 -0.033 0.000 1.465 62 Y CB 0.507 38.942 38.460 -0.040 0.000 1.283 62 Y HN 0.084 8.423 8.280 0.099 0.000 0.563 63 L N 3.387 124.668 121.223 0.097 0.000 2.255 63 L HA 0.113 4.479 4.340 -0.003 -0.027 0.289 63 L C -0.997 175.814 176.870 -0.099 0.000 1.046 63 L CA -0.433 54.407 54.840 -0.001 0.000 0.816 63 L CB -0.196 41.877 42.059 0.023 0.000 1.197 63 L HN 0.620 8.893 8.230 0.072 0.000 0.427 64 N N 3.409 122.014 118.700 -0.159 0.000 2.204 64 N HA 0.165 4.796 4.740 -0.181 0.000 0.219 64 N C -1.015 174.178 175.510 -0.529 0.000 1.151 64 N CA -0.607 52.303 53.050 -0.233 0.000 0.867 64 N CB 1.160 39.617 38.487 -0.050 0.000 1.043 64 N HN 0.501 8.858 8.380 -0.116 -0.047 0.516 65 S N 0.355 115.648 115.700 -0.679 0.000 2.549 65 S HA 0.186 4.232 4.470 -0.707 0.000 0.280 65 S C -1.476 172.700 174.600 -0.708 0.000 1.109 65 S CA -0.692 57.108 58.200 -0.667 0.000 0.905 65 S CB 3.256 66.294 63.200 -0.271 0.000 1.081 65 S HN -0.302 7.992 8.310 -0.538 -0.306 0.477 66 K N 3.781 123.913 120.400 -0.447 0.000 2.451 66 K HA -0.438 4.027 4.320 0.014 -0.137 0.280 66 K C 1.580 178.158 176.600 -0.038 0.000 1.020 66 K CA 1.476 57.728 56.287 -0.058 0.000 1.008 66 K CB -0.041 32.561 32.500 0.169 0.000 0.917 66 K HN 0.567 8.630 8.250 -0.310 0.000 0.478 67 G N 5.628 114.434 108.800 0.011 0.000 2.217 67 G HA2 -0.470 3.513 3.960 0.038 0.000 0.246 67 G HA3 -0.470 3.498 3.960 0.013 0.000 0.246 67 G C -0.168 174.734 174.900 0.004 0.000 0.990 67 G CA -0.292 44.818 45.100 0.016 0.000 0.627 67 G HN 0.642 8.963 8.290 0.053 0.000 0.522 68 Q N 1.093 120.876 119.800 -0.029 0.000 2.349 68 Q HA -0.048 4.286 4.340 -0.011 0.000 0.287 68 Q C -0.896 175.124 176.000 0.034 0.000 1.044 68 Q CA 1.072 56.866 55.803 -0.016 0.000 0.918 68 Q CB 0.491 29.195 28.738 -0.056 0.000 1.242 68 Q HN -0.486 7.673 8.270 -0.072 0.068 0.405 69 T N -0.519 114.063 114.554 0.047 0.000 2.876 69 T HA 0.954 5.597 4.350 0.110 -0.227 0.289 69 T C -1.025 173.733 174.700 0.098 0.000 1.014 69 T CA -2.645 59.505 62.100 0.084 0.000 0.986 69 T CB 2.296 71.204 68.868 0.066 0.000 1.021 69 T HN -0.012 8.248 8.240 0.033 0.000 0.458 70 V N 5.655 125.665 119.914 0.160 0.000 2.487 70 V HA 0.207 4.400 4.120 0.122 0.000 0.298 70 V C -2.070 174.173 176.094 0.248 0.000 1.028 70 V CA -1.380 61.024 62.300 0.174 0.000 0.860 70 V CB 3.227 35.139 31.823 0.148 0.000 0.991 70 V HN 0.390 8.709 8.190 0.214 0.000 0.427 71 V N 6.987 127.005 119.914 0.173 0.000 2.487 71 V HA 0.709 5.124 4.120 0.171 -0.192 0.298 71 V C -0.269 175.914 176.094 0.148 0.000 1.028 71 V CA -2.069 60.322 62.300 0.151 0.000 0.860 71 V CB 1.645 33.514 31.823 0.078 0.000 0.991 71 V HN 0.055 8.323 8.190 0.130 0.000 0.427 72 R N 7.071 127.676 120.500 0.175 0.000 2.807 72 R HA 0.504 4.898 4.340 0.091 0.000 0.276 72 R C -1.868 174.465 176.300 0.054 0.000 0.979 72 R CA -2.238 53.942 56.100 0.133 0.000 0.928 72 R CB 4.163 34.614 30.300 0.252 0.000 1.191 72 R HN 0.553 8.934 8.270 0.185 0.000 0.471 73 K N 1.603 122.004 120.400 0.002 0.000 2.471 73 K HA 0.486 4.927 4.320 -0.034 -0.142 0.252 73 K C -0.768 175.785 176.600 -0.077 0.000 0.938 73 K CA -0.886 55.382 56.287 -0.032 0.000 0.796 73 K CB 2.310 34.797 32.500 -0.022 0.000 1.161 73 K HN 0.098 8.342 8.250 -0.009 0.000 0.425 74 L N 4.834 125.990 121.223 -0.111 0.000 2.329 74 L HA 0.460 4.703 4.340 -0.161 0.000 0.279 74 L C 0.071 176.900 176.870 -0.067 0.000 1.014 74 L CA -0.813 53.928 54.840 -0.163 0.000 0.814 74 L CB 1.904 43.736 42.059 -0.378 0.000 1.257 74 L HN 0.618 8.790 8.230 -0.097 0.000 0.424 75 T N -1.204 113.341 114.554 -0.015 0.000 2.955 75 T HA 0.157 4.511 4.350 0.006 0.000 0.251 75 T C 0.523 175.255 174.700 0.053 0.000 1.002 75 T CA -0.310 61.798 62.100 0.014 0.000 0.970 75 T CB 0.804 69.676 68.868 0.006 0.000 1.091 75 T HN 0.498 8.732 8.240 -0.010 0.000 0.495 76 T N 6.713 121.329 114.554 0.104 0.000 2.729 76 T HA 0.299 4.693 4.350 0.073 0.000 0.296 76 T C -1.808 173.001 174.700 0.181 0.000 0.928 76 T CA -1.380 60.791 62.100 0.118 0.000 1.045 76 T CB 0.785 69.713 68.868 0.099 0.000 0.902 76 T HN -0.297 8.018 8.240 0.124 0.000 0.500 77 P HA -0.316 4.307 4.420 0.158 -0.108 0.268 77 P C -0.732 176.627 177.300 0.098 0.000 1.205 77 P CA -0.630 62.539 63.100 0.115 0.000 0.771 77 P CB 0.354 32.091 31.700 0.061 0.000 0.858 78 G N 0.937 109.813 108.800 0.127 0.000 2.362 78 G HA2 -0.143 3.826 3.960 0.015 0.000 0.288 78 G HA3 -0.143 3.780 3.960 -0.062 0.000 0.288 78 G C -2.700 172.272 174.900 0.120 0.000 1.305 78 G CA -0.130 44.993 45.100 0.039 0.000 0.910 78 G HN -0.182 8.210 8.290 0.169 0.000 0.518 79 T N -1.191 113.377 114.554 0.023 0.000 2.895 79 T HA 0.722 5.361 4.350 0.234 -0.148 0.283 79 T C -1.301 173.429 174.700 0.050 0.000 1.014 79 T CA -1.301 60.873 62.100 0.123 0.000 1.037 79 T CB 2.218 71.126 68.868 0.067 0.000 1.006 79 T HN -0.123 8.087 8.240 -0.050 0.000 0.468 80 Y N 0.551 120.910 120.300 0.098 0.000 2.373 80 Y HA 0.446 5.299 4.550 0.167 -0.202 0.336 80 Y C -0.278 175.692 175.900 0.116 0.000 0.979 80 Y CA -1.802 56.398 58.100 0.167 0.000 1.080 80 Y CB 3.306 41.957 38.460 0.319 0.000 1.190 80 Y HN 0.462 8.990 8.280 0.413 0.000 0.446 81 G N 2.085 111.023 108.800 0.229 0.000 2.325 81 G HA2 0.486 4.636 3.960 0.072 0.000 0.298 81 G HA3 0.486 4.516 3.960 0.116 0.000 0.298 81 G C -2.544 172.392 174.900 0.060 0.000 1.134 81 G CA -0.945 44.225 45.100 0.116 0.000 0.876 81 G HN 0.703 9.124 8.290 0.219 0.000 0.452 82 V N 5.460 125.297 119.914 -0.129 0.000 2.769 82 V HA 1.025 5.070 4.120 -0.479 -0.213 0.312 82 V C -1.062 174.928 176.094 -0.172 0.000 1.061 82 V CA -1.921 60.134 62.300 -0.408 0.000 0.931 82 V CB 3.627 34.954 31.823 -0.825 0.000 1.010 82 V HN 0.184 8.298 8.190 -0.126 0.000 0.433 83 Y N 0.715 120.919 120.300 -0.160 0.000 2.625 83 Y HA 0.683 5.490 4.550 0.225 -0.122 0.338 83 Y C -2.619 173.409 175.900 0.213 0.000 1.123 83 Y CA -2.994 55.165 58.100 0.098 0.000 1.046 83 Y CB 2.720 41.226 38.460 0.076 0.000 1.299 83 Y HN 0.604 8.607 8.280 -0.462 0.000 0.464 84 C N 2.636 122.186 119.300 0.416 0.000 2.264 84 C HA 0.586 5.357 4.460 0.086 -0.260 0.324 84 C C 1.000 176.134 174.990 0.241 0.000 1.267 84 C CA -2.006 57.128 59.018 0.194 0.000 1.618 84 C CB 0.052 27.851 27.740 0.100 0.000 2.278 84 C HN 0.165 8.719 8.230 0.540 0.000 0.499 85 D N 9.140 129.625 120.400 0.143 0.000 2.103 85 D HA -0.157 4.759 4.640 0.459 0.000 0.190 85 D C -0.380 175.981 176.300 0.101 0.000 0.997 85 D CA 5.550 59.694 54.000 0.240 0.000 0.833 85 D CB -1.345 39.573 40.800 0.197 0.000 0.961 85 D HN 0.200 8.856 8.370 0.028 -0.269 0.447 86 P HA -0.160 4.161 4.420 -0.165 0.000 0.217 86 P C -0.058 177.063 177.300 -0.298 0.000 1.151 86 P CA 1.868 64.771 63.100 -0.328 0.000 0.849 86 P CB -0.174 31.025 31.700 -0.835 0.000 0.787 87 H N -4.115 114.984 119.070 0.049 0.000 2.469 87 H HA 0.333 4.904 4.556 0.026 0.000 0.286 87 H C 0.678 176.054 175.328 0.080 0.000 1.106 87 H CA -1.724 54.354 56.048 0.049 0.000 1.055 87 H CB 0.253 30.042 29.762 0.044 0.000 1.618 87 H HN -0.349 7.835 8.280 -0.126 0.020 0.559 88 S N 1.385 117.197 115.700 0.185 0.000 2.368 88 S HA -0.241 4.336 4.470 0.179 0.000 0.225 88 S C 2.380 177.025 174.600 0.076 0.000 1.030 88 S CA 3.460 61.742 58.200 0.137 0.000 0.999 88 S CB -0.149 63.100 63.200 0.082 0.000 0.844 88 S HN -0.490 7.842 8.310 0.151 0.068 0.459 89 G N 1.474 110.318 108.800 0.072 0.000 2.462 89 G HA2 -0.232 3.744 3.960 0.028 0.000 0.220 89 G HA3 -0.232 3.758 3.960 0.051 0.000 0.220 89 G C -0.229 174.702 174.900 0.051 0.000 1.121 89 G CA 1.159 46.288 45.100 0.049 0.000 0.758 89 G HN 0.646 8.987 8.290 0.085 0.000 0.559 90 A N 0.083 122.948 122.820 0.075 0.000 2.251 90 A HA 0.239 4.575 4.320 0.027 0.000 0.209 90 A C 0.320 177.931 177.584 0.046 0.000 1.187 90 A CA -0.659 51.407 52.037 0.048 0.000 0.823 90 A CB 0.108 19.128 19.000 0.032 0.000 0.846 90 A HN -0.800 7.263 8.150 0.114 0.155 0.486 91 G N -1.671 107.169 108.800 0.066 0.000 2.137 91 G HA2 -0.297 3.701 3.960 0.063 0.000 0.237 91 G HA3 -0.297 3.694 3.960 0.052 0.000 0.237 91 G C -0.519 174.450 174.900 0.115 0.000 1.002 91 G CA -0.015 45.128 45.100 0.071 0.000 0.702 91 G HN -0.439 7.720 8.290 0.072 0.174 0.515 92 M N 2.934 122.625 119.600 0.151 0.000 2.557 92 M HA -0.052 4.591 4.480 0.164 -0.064 0.328 92 M C -2.245 174.315 176.300 0.434 0.000 1.423 92 M CA 0.586 56.006 55.300 0.199 0.000 1.418 92 M CB -0.836 31.814 32.600 0.084 0.000 1.381 92 M HN -0.806 7.543 8.290 0.150 0.031 0.467 93 K N 2.589 123.253 120.400 0.439 0.000 2.533 93 K HA 0.525 5.180 4.320 0.422 -0.081 0.272 93 K C -1.709 174.963 176.600 0.120 0.000 0.985 93 K CA -1.604 54.876 56.287 0.323 0.000 0.876 93 K CB 3.594 36.216 32.500 0.202 0.000 1.452 93 K HN -0.427 8.028 8.250 0.343 0.000 0.439 94 M N -3.819 115.656 119.600 -0.208 0.000 2.755 94 M HA 0.566 5.113 4.480 -0.085 -0.119 0.273 94 M C -2.349 173.857 176.300 -0.157 0.000 1.278 94 M CA -0.306 54.853 55.300 -0.235 0.000 0.819 94 M CB 4.633 36.937 32.600 -0.494 0.000 1.694 94 M HN 0.734 8.856 8.290 -0.280 0.000 0.460 95 T N 1.787 116.293 114.554 -0.079 0.000 2.881 95 T HA 0.740 5.305 4.350 0.019 -0.203 0.290 95 T C -1.269 173.442 174.700 0.017 0.000 1.000 95 T CA -0.338 61.761 62.100 -0.001 0.000 0.978 95 T CB 2.524 71.409 68.868 0.028 0.000 0.997 95 T HN 0.114 8.312 8.240 -0.071 0.000 0.443 96 I N 7.312 127.933 120.570 0.084 0.000 2.389 96 I HA 0.401 4.751 4.170 0.043 -0.154 0.288 96 I C -1.418 174.799 176.117 0.168 0.000 0.999 96 I CA -1.330 60.026 61.300 0.093 0.000 1.129 96 I CB 2.493 40.549 38.000 0.093 0.000 1.288 96 I HN 0.610 8.907 8.210 0.146 0.000 0.444 97 T N 10.003 124.621 114.554 0.107 0.000 2.771 97 T HA 0.413 5.026 4.350 0.186 -0.151 0.281 97 T C -1.081 173.681 174.700 0.103 0.000 0.982 97 T CA -0.459 61.717 62.100 0.127 0.000 0.978 97 T CB 0.906 69.820 68.868 0.078 0.000 0.930 97 T HN 0.563 8.842 8.240 0.064 0.000 0.447 98 V N 7.126 127.134 119.914 0.157 0.000 2.398 98 V HA 0.657 4.998 4.120 0.053 -0.189 0.286 98 V C -0.682 175.466 176.094 0.090 0.000 1.026 98 V CA -1.914 60.450 62.300 0.107 0.000 0.868 98 V CB 1.071 32.972 31.823 0.131 0.000 0.982 98 V HN 0.826 9.151 8.190 0.225 0.000 0.443 99 Q N 0.000 119.830 119.800 0.051 0.000 2.315 99 Q HA 0.000 4.365 4.340 0.042 0.000 0.214 99 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 99 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 99 Q HN 0.000 8.292 8.270 0.036 0.000 0.481