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 2k2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGVTEAQYVA PTNAVESKLA EIWERVLGVS GIGILDNFFQ IGGHSLKAMA DATA SEQUENCE VAAQVHREYQ VELPLKVLFA QPTIKALAQY VA 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 M HA 0.000 4.507 4.480 0.044 0.000 0.227 1 M C 0.000 176.347 176.300 0.078 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.631 32.600 0.051 0.000 1.302 2 G N 4.367 113.204 108.800 0.063 0.000 2.248 2 G HA2 -0.116 3.871 3.960 0.045 0.000 0.263 2 G HA3 -0.116 3.872 3.960 0.047 0.000 0.263 2 G C -1.316 173.635 174.900 0.086 0.000 1.082 2 G CA -0.067 45.068 45.100 0.058 0.000 0.863 2 G HN 0.349 8.670 8.290 0.051 0.000 0.495 3 V N -4.589 115.389 119.914 0.106 0.000 3.514 3 V HA 0.151 4.381 4.120 0.183 0.000 0.301 3 V C -0.753 175.399 176.094 0.097 0.000 1.346 3 V CA -0.388 62.000 62.300 0.147 0.000 1.156 3 V CB -0.248 31.679 31.823 0.173 0.000 1.029 3 V HN -0.222 8.020 8.190 0.086 0.000 0.428 4 T N -0.536 114.058 114.554 0.066 0.000 2.802 4 T HA -0.142 4.237 4.350 0.048 0.000 0.305 4 T C -0.387 174.343 174.700 0.049 0.000 1.053 4 T CA -0.641 61.489 62.100 0.050 0.000 1.058 4 T CB 0.580 69.470 68.868 0.037 0.000 0.988 4 T HN -0.679 7.512 8.240 0.062 0.087 0.539 5 E N 1.200 121.425 120.200 0.041 0.000 2.406 5 E HA -0.265 4.280 4.350 0.041 -0.170 0.258 5 E C -0.200 176.424 176.600 0.039 0.000 1.043 5 E CA 0.683 57.106 56.400 0.038 0.000 0.929 5 E CB -0.700 29.019 29.700 0.032 0.000 0.969 5 E HN 0.099 8.481 8.360 0.037 0.000 0.462 6 A N 6.241 129.086 122.820 0.042 0.000 2.409 6 A HA 0.069 4.423 4.320 0.056 0.000 0.262 6 A C -0.178 177.444 177.584 0.065 0.000 1.113 6 A CA 0.238 52.308 52.037 0.055 0.000 0.790 6 A CB 0.528 19.561 19.000 0.055 0.000 1.046 6 A HN 0.780 8.839 8.150 0.038 0.113 0.496 7 Q N 1.472 121.322 119.800 0.084 0.000 2.247 7 Q HA -0.042 4.339 4.340 0.068 0.000 0.205 7 Q C -1.479 174.626 176.000 0.175 0.000 0.896 7 Q CA 0.054 55.913 55.803 0.093 0.000 0.950 7 Q CB 0.023 28.804 28.738 0.071 0.000 1.054 7 Q HN 0.393 8.712 8.270 0.081 0.000 0.482 8 Y N 0.135 120.436 120.300 0.001 0.000 2.541 8 Y HA 0.087 4.639 4.550 0.003 0.000 0.350 8 Y C -2.442 173.459 175.900 0.002 0.000 1.075 8 Y CA -1.044 57.057 58.100 0.001 0.000 1.302 8 Y CB 0.106 38.566 38.460 -0.001 0.000 1.094 8 Y HN -0.393 7.876 8.280 0.167 0.111 0.579 9 V N 6.680 126.471 119.914 -0.205 0.000 2.568 9 V HA 0.255 4.227 4.120 -0.246 0.000 0.276 9 V C -1.943 174.029 176.094 -0.204 0.000 1.002 9 V CA 0.373 62.554 62.300 -0.197 0.000 0.879 9 V CB 0.439 32.217 31.823 -0.075 0.000 1.040 9 V HN -0.181 7.924 8.190 -0.143 0.000 0.457 10 A N 8.104 130.758 122.820 -0.277 0.000 2.456 10 A HA 0.420 4.667 4.320 -0.121 0.000 0.288 10 A C -2.735 174.759 177.584 -0.150 0.000 1.042 10 A CA -1.280 50.645 52.037 -0.186 0.000 0.738 10 A CB 0.616 19.503 19.000 -0.188 0.000 1.266 10 A HN -0.155 7.765 8.150 -0.383 0.000 0.407 11 P HA 0.092 4.488 4.420 -0.041 0.000 0.266 11 P C -0.045 177.231 177.300 -0.040 0.000 1.215 11 P CA -0.316 62.755 63.100 -0.048 0.000 0.763 11 P CB 0.665 32.349 31.700 -0.027 0.000 0.806 12 T N 0.765 115.303 114.554 -0.026 0.000 2.708 12 T HA -0.182 4.159 4.350 -0.015 0.000 0.266 12 T C 0.453 175.153 174.700 -0.001 0.000 1.037 12 T CA 1.758 63.853 62.100 -0.009 0.000 1.146 12 T CB 0.176 69.049 68.868 0.009 0.000 0.865 12 T HN 0.027 8.254 8.240 -0.021 0.000 0.435 13 N N -0.586 118.115 118.700 0.003 0.000 2.404 13 N HA 0.055 4.798 4.740 0.005 0.000 0.297 13 N C -0.016 175.494 175.510 0.001 0.000 1.163 13 N CA -1.189 51.864 53.050 0.005 0.000 0.864 13 N CB 2.854 41.348 38.487 0.012 0.000 1.247 13 N HN -0.551 7.832 8.380 0.005 0.000 0.510 14 A N 1.683 124.503 122.820 0.000 0.000 1.978 14 A HA -0.171 4.145 4.320 -0.007 0.000 0.220 14 A C 2.337 179.919 177.584 -0.003 0.000 1.170 14 A CA 2.497 54.532 52.037 -0.003 0.000 0.636 14 A CB 0.097 19.095 19.000 -0.004 0.000 0.810 14 A HN 0.594 8.746 8.150 0.002 0.000 0.448 15 V N -2.139 117.775 119.914 0.001 0.000 2.427 15 V HA -0.362 3.756 4.120 -0.003 0.000 0.248 15 V C 2.165 178.263 176.094 0.006 0.000 1.051 15 V CA 3.624 65.925 62.300 0.002 0.000 1.048 15 V CB -0.930 30.896 31.823 0.005 0.000 0.666 15 V HN 0.051 8.586 8.190 0.004 -0.343 0.456 16 E N -0.695 119.512 120.200 0.011 0.000 2.418 16 E HA -0.138 4.234 4.350 0.037 0.000 0.197 16 E C 2.346 178.953 176.600 0.012 0.000 1.026 16 E CA 1.906 58.319 56.400 0.022 0.000 0.862 16 E CB -0.974 28.739 29.700 0.022 0.000 0.799 16 E HN -0.400 7.850 8.360 0.009 0.115 0.518 17 S N 0.499 116.197 115.700 -0.002 0.000 2.474 17 S HA -0.196 4.266 4.470 -0.013 0.000 0.235 17 S C 0.756 175.347 174.600 -0.016 0.000 0.997 17 S CA 2.736 60.929 58.200 -0.011 0.000 0.949 17 S CB -0.221 62.970 63.200 -0.015 0.000 0.766 17 S HN -0.432 7.689 8.310 -0.003 0.187 0.517 18 K N -0.908 119.483 120.400 -0.016 0.000 2.361 18 K HA 0.031 4.324 4.320 -0.044 0.000 0.196 18 K C 0.460 177.034 176.600 -0.043 0.000 1.039 18 K CA -0.461 55.805 56.287 -0.036 0.000 1.001 18 K CB 0.241 32.716 32.500 -0.041 0.000 0.795 18 K HN -0.734 7.459 8.250 -0.007 0.052 0.495 19 L N -0.340 120.888 121.223 0.008 0.000 2.141 19 L HA -0.306 4.066 4.340 0.053 0.000 0.209 19 L C 1.564 178.460 176.870 0.044 0.000 1.094 19 L CA 3.249 58.133 54.840 0.073 0.000 0.763 19 L CB -0.439 41.718 42.059 0.163 0.000 0.908 19 L HN -0.167 7.904 8.230 0.020 0.171 0.437 20 A N -3.275 119.551 122.820 0.010 0.000 2.067 20 A HA -0.292 4.035 4.320 0.013 0.000 0.219 20 A C 1.694 179.255 177.584 -0.037 0.000 1.158 20 A CA 2.846 54.880 52.037 -0.005 0.000 0.661 20 A CB -0.905 18.087 19.000 -0.013 0.000 0.801 20 A HN 0.175 8.312 8.150 0.005 0.016 0.452 21 E N -0.807 119.352 120.200 -0.069 0.000 2.086 21 E HA -0.176 4.131 4.350 -0.071 0.000 0.190 21 E C 1.792 178.293 176.600 -0.164 0.000 0.975 21 E CA 2.254 58.597 56.400 -0.095 0.000 0.813 21 E CB 0.158 29.804 29.700 -0.089 0.000 0.768 21 E HN -0.644 7.525 8.360 -0.063 0.153 0.457 22 I N -1.889 118.519 120.570 -0.271 0.000 2.193 22 I HA -0.326 3.582 4.170 -0.437 0.000 0.240 22 I C 1.954 177.714 176.117 -0.595 0.000 1.084 22 I CA 3.514 64.488 61.300 -0.542 0.000 1.365 22 I CB 0.373 37.861 38.000 -0.852 0.000 1.064 22 I HN -0.527 7.548 8.210 -0.225 0.000 0.410 23 W N -3.429 117.796 121.300 -0.125 0.000 2.846 23 W HA -0.090 4.463 4.660 -0.177 0.000 0.273 23 W C 2.468 178.873 176.519 -0.189 0.000 1.081 23 W CA 1.721 58.930 57.345 -0.227 0.000 1.692 23 W CB 0.426 29.586 29.460 -0.500 0.000 1.106 23 W HN 0.008 8.050 8.180 -0.229 0.000 0.577 24 E N 0.861 121.098 120.200 0.061 0.000 2.130 24 E HA -0.506 3.851 4.350 0.013 0.000 0.196 24 E C 2.037 178.649 176.600 0.020 0.000 0.998 24 E CA 3.200 59.611 56.400 0.018 0.000 0.806 24 E CB -0.462 29.239 29.700 0.002 0.000 0.738 24 E HN -0.359 8.049 8.360 0.080 0.000 0.459 25 R N -2.726 117.772 120.500 -0.004 0.000 2.280 25 R HA -0.187 4.152 4.340 -0.002 0.000 0.207 25 R C 0.923 177.224 176.300 0.002 0.000 1.043 25 R CA 2.272 58.365 56.100 -0.010 0.000 1.006 25 R CB -0.170 30.107 30.300 -0.037 0.000 0.885 25 R HN -0.381 7.859 8.270 -0.023 0.016 0.467 26 V N -2.269 117.659 119.914 0.023 0.000 3.278 26 V HA -0.060 4.077 4.120 0.029 0.000 0.215 26 V C 0.982 177.127 176.094 0.085 0.000 1.287 26 V CA 1.620 63.945 62.300 0.042 0.000 1.302 26 V CB 1.538 33.380 31.823 0.031 0.000 1.228 26 V HN -0.090 7.929 8.190 0.032 0.190 0.523 27 L N -0.778 120.527 121.223 0.136 0.000 2.131 27 L HA -0.028 4.406 4.340 0.155 0.000 0.206 27 L C 1.355 178.351 176.870 0.210 0.000 1.087 27 L CA 1.974 56.922 54.840 0.181 0.000 0.767 27 L CB -0.077 42.127 42.059 0.240 0.000 0.917 27 L HN 0.156 8.475 8.230 0.148 0.000 0.441 28 G N -3.440 105.455 108.800 0.158 0.000 2.561 28 G HA2 -0.021 4.153 3.960 0.357 0.000 0.208 28 G HA3 -0.021 3.993 3.960 0.091 0.000 0.208 28 G C 0.620 175.606 174.900 0.143 0.000 1.510 28 G CA 0.783 45.992 45.100 0.181 0.000 0.941 28 G HN -0.530 7.823 8.290 0.105 0.000 0.478 29 V N -3.157 116.806 119.914 0.081 0.000 0.497 29 V HA -0.511 3.633 4.120 0.040 0.000 0.072 29 V C 0.340 176.471 176.094 0.062 0.000 2.746 29 V CA 2.564 64.899 62.300 0.057 0.000 3.772 29 V CB -1.211 30.641 31.823 0.048 0.000 1.136 29 V HN 0.285 8.424 8.190 0.061 0.088 1.139 30 S N -0.098 115.659 115.700 0.096 0.000 2.368 30 S HA -0.163 4.349 4.470 0.069 0.000 0.225 30 S C 0.616 175.257 174.600 0.068 0.000 1.030 30 S CA 2.211 60.466 58.200 0.092 0.000 0.999 30 S CB 0.758 64.049 63.200 0.153 0.000 0.844 30 S HN -0.159 8.079 8.310 0.137 0.155 0.459 31 G N -0.045 108.791 108.800 0.061 0.000 2.337 31 G HA2 -0.126 3.850 3.960 0.026 0.000 0.134 31 G HA3 -0.126 3.856 3.960 0.036 0.000 0.134 31 G C -1.749 173.171 174.900 0.032 0.000 1.052 31 G CA -0.637 44.486 45.100 0.038 0.000 0.737 31 G HN 0.323 8.656 8.290 0.072 0.000 0.485 32 I N -4.549 116.034 120.570 0.023 0.000 3.062 32 I HA 0.496 4.676 4.170 0.016 0.000 0.318 32 I C -0.360 175.743 176.117 -0.023 0.000 1.026 32 I CA -2.084 59.214 61.300 -0.003 0.000 1.096 32 I CB 1.578 39.552 38.000 -0.044 0.000 1.348 32 I HN -0.662 7.566 8.210 0.029 0.000 0.543 33 G N -0.919 107.868 108.800 -0.022 0.000 2.976 33 G HA2 0.270 4.211 3.960 -0.031 0.000 0.276 33 G HA3 0.270 4.227 3.960 -0.003 0.000 0.276 33 G C -0.362 174.536 174.900 -0.003 0.000 1.207 33 G CA -0.539 44.552 45.100 -0.016 0.000 0.803 33 G HN -0.343 7.937 8.290 -0.017 0.000 0.572 34 I N 0.855 121.443 120.570 0.029 0.000 2.967 34 I HA -0.040 4.142 4.170 0.020 0.000 0.284 34 I C -0.451 175.711 176.117 0.074 0.000 1.145 34 I CA -0.932 60.398 61.300 0.050 0.000 1.704 34 I CB -2.831 35.213 38.000 0.072 0.000 1.385 34 I HN 0.228 8.447 8.210 0.015 0.000 0.673 35 L N 0.892 122.138 121.223 0.038 0.000 3.288 35 L HA 0.190 4.552 4.340 0.036 0.000 0.293 35 L C -1.242 175.618 176.870 -0.016 0.000 1.294 35 L CA -0.876 53.981 54.840 0.030 0.000 1.006 35 L CB 0.274 42.365 42.059 0.053 0.000 1.407 35 L HN -0.318 7.823 8.230 0.008 0.094 0.592 36 D N -0.948 119.423 120.400 -0.048 0.000 9.995 36 D HA -0.275 4.298 4.640 -0.111 0.000 0.302 36 D C -2.305 173.948 176.300 -0.079 0.000 2.824 36 D CA 0.879 54.833 54.000 -0.076 0.000 2.571 36 D CB 0.803 41.568 40.800 -0.059 0.000 1.084 36 D HN -0.175 8.100 8.370 -0.048 0.066 0.817 37 N N 1.062 119.690 118.700 -0.119 0.000 3.441 37 N HA 0.030 4.751 4.740 -0.031 0.000 0.313 37 N C -0.424 175.010 175.510 -0.126 0.000 1.526 37 N CA -0.787 52.177 53.050 -0.144 0.000 0.871 37 N CB 0.646 38.926 38.487 -0.345 0.000 1.779 37 N HN -0.327 7.970 8.380 -0.139 0.000 0.529 38 F N -5.832 114.137 119.950 0.031 0.000 2.771 38 F HA 0.022 4.540 4.527 -0.014 0.000 0.299 38 F C -1.382 174.451 175.800 0.055 0.000 1.177 38 F CA 0.594 58.608 58.000 0.023 0.000 1.450 38 F CB -0.908 38.111 39.000 0.033 0.000 1.114 38 F HN 0.079 8.182 8.300 -0.327 0.000 0.587 39 F N -0.608 119.100 119.950 -0.402 0.000 2.577 39 F HA 0.143 4.567 4.527 -0.171 0.000 0.276 39 F C 1.622 177.284 175.800 -0.231 0.000 1.032 39 F CA 1.064 58.889 58.000 -0.292 0.000 1.297 39 F CB 2.575 41.336 39.000 -0.398 0.000 1.061 39 F HN -0.757 7.506 8.300 -0.369 -0.184 0.680 40 Q N 1.242 120.946 119.800 -0.160 0.000 2.181 40 Q HA -0.322 3.839 4.340 -0.298 0.000 0.205 40 Q C 1.596 177.276 176.000 -0.534 0.000 0.980 40 Q CA 2.557 58.170 55.803 -0.316 0.000 0.862 40 Q CB -0.460 28.141 28.738 -0.228 0.000 0.905 40 Q HN 0.520 9.170 8.270 -0.145 -0.467 0.429 41 I N -3.831 116.535 120.570 -0.341 0.000 2.830 41 I HA -0.226 3.748 4.170 -0.326 0.000 0.263 41 I C -0.556 175.390 176.117 -0.286 0.000 1.230 41 I CA -0.117 61.008 61.300 -0.292 0.000 1.480 41 I CB 0.338 38.242 38.000 -0.159 0.000 1.095 41 I HN -0.793 7.243 8.210 -0.245 0.027 0.455 42 G N -2.216 106.392 108.800 -0.321 0.000 2.587 42 G HA2 -0.072 3.753 3.960 -0.225 0.000 0.686 42 G HA3 -0.072 3.814 3.960 -0.123 0.000 0.686 42 G C -1.808 172.919 174.900 -0.287 0.000 1.236 42 G CA -0.577 44.378 45.100 -0.241 0.000 0.820 42 G HN -0.490 7.383 8.290 -0.388 0.185 0.645 43 G N -1.390 107.221 108.800 -0.315 0.000 2.495 43 G HA2 0.155 3.986 3.960 -0.214 0.000 0.294 43 G HA3 0.155 3.890 3.960 -0.375 0.000 0.294 43 G C -1.462 173.311 174.900 -0.212 0.000 1.397 43 G CA 0.147 45.068 45.100 -0.297 0.000 0.790 43 G HN -0.121 7.987 8.290 -0.302 0.000 0.486 44 H N -4.169 114.878 119.070 -0.039 0.000 2.548 44 H HA 0.176 4.727 4.556 -0.008 0.000 0.265 44 H C 0.335 175.687 175.328 0.040 0.000 0.969 44 H CA -0.968 55.082 56.048 0.003 0.000 1.155 44 H CB 0.042 29.822 29.762 0.031 0.000 1.394 44 H HN 0.085 7.972 8.280 -0.656 0.000 0.570 45 S N -0.845 114.869 115.700 0.023 0.000 3.849 45 S HA -0.255 4.297 4.470 0.137 0.000 0.654 45 S C -0.804 174.044 174.600 0.414 0.000 1.808 45 S CA 0.311 58.628 58.200 0.195 0.000 1.951 45 S CB 0.597 63.935 63.200 0.230 0.000 0.330 45 S HN -0.453 7.639 8.310 -0.258 0.064 1.627 46 L N 0.051 121.564 121.223 0.484 0.000 3.410 46 L HA 0.180 4.714 4.340 0.323 0.000 0.309 46 L C -1.825 175.227 176.870 0.304 0.000 1.254 46 L CA 0.648 55.708 54.840 0.367 0.000 1.048 46 L CB 0.086 42.333 42.059 0.313 0.000 1.442 46 L HN 0.311 8.967 8.230 0.711 0.000 0.615 47 K N -0.637 119.984 120.400 0.369 0.000 2.395 47 K HA 0.294 4.679 4.320 0.108 0.000 0.245 47 K C 0.290 176.988 176.600 0.164 0.000 1.017 47 K CA -1.051 55.341 56.287 0.174 0.000 0.852 47 K CB 2.324 34.792 32.500 -0.052 0.000 1.311 47 K HN -0.801 7.778 8.250 0.547 0.000 0.452 48 A N 1.304 124.164 122.820 0.066 0.000 2.178 48 A HA -0.131 4.232 4.320 0.073 0.000 0.218 48 A C 2.076 179.706 177.584 0.077 0.000 1.157 48 A CA 2.429 54.501 52.037 0.059 0.000 0.689 48 A CB -0.229 18.781 19.000 0.016 0.000 0.787 48 A HN 0.557 8.715 8.150 0.014 0.000 0.465 49 M N -1.085 118.579 119.600 0.107 0.000 2.460 49 M HA -0.286 4.242 4.480 0.079 0.000 0.263 49 M C 1.024 177.446 176.300 0.203 0.000 1.071 49 M CA 2.023 57.415 55.300 0.154 0.000 1.096 49 M CB -0.272 32.462 32.600 0.224 0.000 1.408 49 M HN -0.099 8.170 8.290 0.081 0.069 0.463 50 A N -1.058 121.900 122.820 0.230 0.000 2.019 50 A HA -0.237 4.181 4.320 0.163 0.000 0.219 50 A C 1.130 178.769 177.584 0.092 0.000 1.164 50 A CA 2.707 54.846 52.037 0.170 0.000 0.644 50 A CB -0.729 18.381 19.000 0.184 0.000 0.805 50 A HN -0.318 7.941 8.150 0.257 0.045 0.449 51 V N -0.652 119.308 119.914 0.076 0.000 2.343 51 V HA -0.452 3.681 4.120 0.022 0.000 0.247 51 V C 1.672 177.781 176.094 0.026 0.000 1.051 51 V CA 3.595 65.917 62.300 0.036 0.000 1.036 51 V CB -0.983 30.858 31.823 0.029 0.000 0.654 51 V HN -0.293 7.814 8.190 0.091 0.138 0.451 52 A N -1.626 121.215 122.820 0.035 0.000 2.024 52 A HA -0.343 3.988 4.320 0.019 0.000 0.220 52 A C 0.891 178.490 177.584 0.026 0.000 1.164 52 A CA 2.616 54.663 52.037 0.017 0.000 0.643 52 A CB -0.912 18.085 19.000 -0.004 0.000 0.806 52 A HN -0.281 7.813 8.150 0.049 0.085 0.451 53 A N -2.451 120.387 122.820 0.030 0.000 1.871 53 A HA -0.245 4.090 4.320 0.025 0.000 0.211 53 A C 2.005 179.600 177.584 0.019 0.000 1.207 53 A CA 2.267 54.317 52.037 0.022 0.000 0.620 53 A CB -0.173 18.827 19.000 0.001 0.000 0.860 53 A HN -0.777 7.248 8.150 0.043 0.150 0.450 54 Q N -0.892 118.907 119.800 -0.001 0.000 2.135 54 Q HA -0.292 4.027 4.340 -0.036 0.000 0.204 54 Q C 2.526 178.442 176.000 -0.141 0.000 0.981 54 Q CA 3.250 59.021 55.803 -0.054 0.000 0.856 54 Q CB 0.081 28.790 28.738 -0.049 0.000 0.902 54 Q HN 0.139 8.418 8.270 0.015 0.000 0.425 55 V N -3.143 116.715 119.914 -0.095 0.000 2.951 55 V HA -0.235 3.732 4.120 -0.255 0.000 0.255 55 V C 1.197 177.264 176.094 -0.045 0.000 1.088 55 V CA 3.125 65.353 62.300 -0.120 0.000 1.109 55 V CB -0.290 31.495 31.823 -0.064 0.000 0.724 55 V HN 0.084 8.239 8.190 -0.037 0.013 0.471 56 H N -0.834 118.190 119.070 -0.076 0.000 2.525 56 H HA 0.004 4.532 4.556 -0.045 0.000 0.275 56 H C 0.704 176.005 175.328 -0.045 0.000 0.984 56 H CA 2.010 58.028 56.048 -0.050 0.000 1.264 56 H CB 0.997 30.738 29.762 -0.036 0.000 1.432 56 H HN -0.758 7.480 8.280 0.108 0.107 0.549 57 R N -0.784 119.726 120.500 0.016 0.000 2.334 57 R HA 0.089 4.425 4.340 -0.007 0.000 0.216 57 R C -1.234 175.054 176.300 -0.021 0.000 0.905 57 R CA -1.997 54.101 56.100 -0.003 0.000 1.064 57 R CB 0.355 30.666 30.300 0.019 0.000 1.046 57 R HN -0.384 7.900 8.270 0.022 0.000 0.508 58 E N -1.779 118.378 120.200 -0.072 0.000 2.414 58 E HA -0.340 3.890 4.350 -0.200 0.000 0.173 58 E C -1.244 175.400 176.600 0.072 0.000 1.551 58 E CA 0.885 57.248 56.400 -0.063 0.000 0.661 58 E CB -1.744 27.966 29.700 0.015 0.000 1.108 58 E HN -0.322 7.800 8.360 -0.101 0.177 0.365 59 Y N -1.839 118.467 120.300 0.011 0.000 2.809 59 Y HA -0.382 4.179 4.550 0.018 0.000 0.077 59 Y C -0.997 174.911 175.900 0.013 0.000 1.945 59 Y CA 1.264 59.372 58.100 0.013 0.000 1.154 59 Y CB -2.494 35.971 38.460 0.008 0.000 1.808 59 Y HN 0.377 8.428 8.280 -0.382 0.000 0.303 60 Q N 1.043 120.915 119.800 0.120 0.000 2.096 60 Q HA -0.189 4.195 4.340 0.073 0.000 0.197 60 Q C 1.665 177.718 176.000 0.088 0.000 0.964 60 Q CA 1.662 57.515 55.803 0.083 0.000 0.838 60 Q CB 1.379 30.148 28.738 0.051 0.000 0.906 60 Q HN 0.584 9.269 8.270 0.085 -0.364 0.444 61 V N -3.766 116.211 119.914 0.105 0.000 0.588 61 V HA -0.567 3.610 4.120 0.096 0.000 0.092 61 V C 0.931 177.062 176.094 0.062 0.000 1.830 61 V CA 3.044 65.395 62.300 0.086 0.000 3.401 61 V CB -1.865 29.999 31.823 0.069 0.000 0.689 61 V HN -0.403 8.060 8.190 0.122 -0.200 0.712 62 E N -0.611 119.618 120.200 0.049 0.000 2.098 62 E HA 0.156 4.530 4.350 0.041 0.000 0.196 62 E C -0.087 176.532 176.600 0.032 0.000 0.955 62 E CA 0.375 56.798 56.400 0.038 0.000 0.936 62 E CB 1.204 30.920 29.700 0.027 0.000 1.054 62 E HN -0.022 8.315 8.360 0.049 0.053 0.482 63 L N -1.364 119.876 121.223 0.028 0.000 2.309 63 L HA 0.447 4.796 4.340 0.016 0.000 0.282 63 L C -1.576 175.313 176.870 0.032 0.000 1.036 63 L CA -2.692 52.162 54.840 0.023 0.000 0.806 63 L CB 0.467 42.537 42.059 0.018 0.000 1.220 63 L HN -0.005 8.242 8.230 0.029 0.000 0.429 64 P HA 0.136 4.658 4.420 0.020 -0.091 0.218 64 P C -1.986 175.340 177.300 0.043 0.000 1.793 64 P CA -1.031 62.084 63.100 0.025 0.000 0.941 64 P CB -1.473 30.224 31.700 -0.005 0.000 1.919 65 L N 1.604 122.854 121.223 0.046 0.000 2.380 65 L HA -0.079 4.311 4.340 0.084 0.000 0.273 65 L C 0.076 176.967 176.870 0.034 0.000 1.138 65 L CA 0.423 55.295 54.840 0.053 0.000 0.832 65 L CB 0.667 42.750 42.059 0.041 0.000 1.124 65 L HN -0.491 7.682 8.230 0.039 0.080 0.454 66 K N 2.051 122.471 120.400 0.035 0.000 3.372 66 K HA -0.319 4.014 4.320 0.021 0.000 0.272 66 K C -1.904 174.704 176.600 0.012 0.000 1.037 66 K CA 1.179 57.479 56.287 0.021 0.000 0.777 66 K CB -1.421 31.091 32.500 0.020 0.000 1.347 66 K HN 0.660 8.942 8.250 0.054 0.000 0.460 67 V N -4.342 115.560 119.914 -0.021 0.000 3.113 67 V HA 0.119 4.245 4.120 0.011 0.000 0.252 67 V C -1.125 174.892 176.094 -0.128 0.000 1.681 67 V CA 0.395 62.671 62.300 -0.040 0.000 1.042 67 V CB 1.089 32.893 31.823 -0.032 0.000 0.922 67 V HN 0.249 8.418 8.190 -0.035 0.000 0.407 68 L N -1.494 119.591 121.223 -0.230 0.000 2.511 68 L HA 0.235 4.425 4.340 -0.250 0.000 0.173 68 L C -0.338 176.328 176.870 -0.339 0.000 1.160 68 L CA 1.614 56.217 54.840 -0.394 0.000 0.964 68 L CB 1.593 43.198 42.059 -0.755 0.000 1.892 68 L HN -0.321 7.799 8.230 -0.184 0.000 0.497 69 F N -0.661 119.273 119.950 -0.026 0.000 2.818 69 F HA 0.011 4.529 4.527 -0.016 0.000 0.303 69 F C -0.373 175.417 175.800 -0.017 0.000 1.250 69 F CA -0.008 57.977 58.000 -0.025 0.000 1.409 69 F CB -2.364 36.609 39.000 -0.045 0.000 1.183 69 F HN 0.113 8.043 8.300 -0.618 0.000 0.534 70 A N -1.348 121.519 122.820 0.078 0.000 2.340 70 A HA 0.140 4.501 4.320 0.070 0.000 0.213 70 A C -0.667 176.935 177.584 0.031 0.000 1.299 70 A CA 0.571 52.640 52.037 0.053 0.000 0.994 70 A CB 1.843 20.861 19.000 0.029 0.000 1.132 70 A HN -0.080 7.949 8.150 0.009 0.127 0.519 71 Q N -1.557 118.256 119.800 0.021 0.000 2.292 71 Q HA 0.429 4.778 4.340 0.015 0.000 0.270 71 Q C -1.689 174.325 176.000 0.023 0.000 1.024 71 Q CA -2.813 52.998 55.803 0.013 0.000 0.768 71 Q CB 2.757 31.491 28.738 -0.007 0.000 1.250 71 Q HN -0.760 7.518 8.270 0.014 0.000 0.447 72 P HA 0.072 4.522 4.420 0.050 0.000 0.231 72 P C -0.412 176.905 177.300 0.029 0.000 1.168 72 P CA 0.488 63.611 63.100 0.038 0.000 0.779 72 P CB 0.918 32.640 31.700 0.038 0.000 0.844 73 T N 2.527 117.093 114.554 0.021 0.000 3.262 73 T HA 0.271 4.634 4.350 0.022 0.000 0.374 73 T C 0.207 174.917 174.700 0.016 0.000 1.504 73 T CA -0.973 61.139 62.100 0.020 0.000 1.158 73 T CB -0.713 68.167 68.868 0.021 0.000 1.157 73 T HN -0.531 7.901 8.240 0.017 -0.182 0.644 74 I N 3.738 124.317 120.570 0.014 0.000 2.361 74 I HA -0.524 3.645 4.170 -0.003 0.000 0.251 74 I C 0.458 176.584 176.117 0.015 0.000 1.133 74 I CA 3.566 64.869 61.300 0.006 0.000 1.413 74 I CB -0.323 37.679 38.000 0.004 0.000 1.073 74 I HN -0.375 7.846 8.210 0.017 0.000 0.424 75 K N -1.082 119.332 120.400 0.022 0.000 2.280 75 K HA -0.293 4.041 4.320 0.023 0.000 0.202 75 K C 0.987 177.620 176.600 0.054 0.000 1.047 75 K CA 2.620 58.925 56.287 0.029 0.000 0.942 75 K CB -1.877 30.638 32.500 0.024 0.000 0.739 75 K HN 0.103 8.346 8.250 0.021 0.019 0.457 76 A N -2.078 120.779 122.820 0.062 0.000 2.119 76 A HA -0.033 4.585 4.320 0.143 -0.213 0.216 76 A C 0.929 178.602 177.584 0.149 0.000 1.152 76 A CA 1.737 53.839 52.037 0.108 0.000 0.708 76 A CB -0.536 18.504 19.000 0.067 0.000 0.805 76 A HN -0.473 7.547 8.150 0.042 0.155 0.460 77 L N -2.894 118.377 121.223 0.079 0.000 2.202 77 L HA -0.036 4.345 4.340 0.068 0.000 0.205 77 L C 1.770 178.699 176.870 0.098 0.000 1.083 77 L CA 1.848 56.728 54.840 0.068 0.000 0.790 77 L CB 0.329 42.387 42.059 -0.001 0.000 0.942 77 L HN -0.422 7.666 8.230 0.048 0.171 0.452 78 A N -1.451 121.405 122.820 0.060 0.000 2.015 78 A HA -0.137 4.195 4.320 0.019 0.000 0.219 78 A C 0.730 178.345 177.584 0.051 0.000 1.163 78 A CA 2.363 54.422 52.037 0.037 0.000 0.646 78 A CB -0.017 18.991 19.000 0.014 0.000 0.806 78 A HN -0.336 7.843 8.150 0.047 0.000 0.448 79 Q N -3.617 116.231 119.800 0.080 0.000 2.322 79 Q HA -0.145 4.184 4.340 -0.018 0.000 0.203 79 Q C 0.123 176.092 176.000 -0.052 0.000 0.923 79 Q CA 1.432 57.245 55.803 0.016 0.000 0.949 79 Q CB -0.216 28.527 28.738 0.008 0.000 1.039 79 Q HN -0.372 7.942 8.270 0.114 0.024 0.496 80 Y N -1.876 118.424 120.300 0.000 0.000 2.921 80 Y HA 0.175 4.730 4.550 0.009 0.000 0.246 80 Y C -0.378 175.530 175.900 0.014 0.000 1.030 80 Y CA 1.478 59.584 58.100 0.009 0.000 1.338 80 Y CB 3.572 42.041 38.460 0.014 0.000 1.493 80 Y HN -0.514 7.670 8.280 0.198 0.215 0.452 81 V N -0.734 119.293 119.914 0.188 0.000 2.409 81 V HA 0.179 4.362 4.120 0.104 0.000 0.290 81 V C -1.185 174.935 176.094 0.043 0.000 1.017 81 V CA -1.403 60.966 62.300 0.115 0.000 0.841 81 V CB 0.352 32.269 31.823 0.155 0.000 1.003 81 V HN 0.078 8.388 8.190 0.200 0.000 0.426 82 A N 0.000 122.837 122.820 0.028 0.000 2.254 82 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 82 A CA 0.000 52.037 52.037 0.000 0.000 0.836 82 A CB 0.000 19.001 19.000 0.001 0.000 0.831 82 A HN 0.000 8.173 8.150 0.038 0.000 0.486