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 2kgo_1_A DATA FIRST_RESID 21 DATA SEQUENCE MASGWANDDA VNEQINSTIE DAIARARGEI PRGESLDECE ECGAPIPQAR DATA SEQUENCE REAIPGVRLC IHCQQEKDLQ KPAYTGYNRR GSKDSQLR 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 21 M HA 0.000 4.431 4.480 -0.081 0.000 0.227 21 M C 0.000 176.252 176.300 -0.081 0.000 1.140 21 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 21 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 22 A N 5.903 128.624 122.820 -0.166 0.000 2.785 22 A HA 0.193 4.296 4.320 -0.362 0.000 0.294 22 A C -1.100 176.517 177.584 0.055 0.000 1.597 22 A CA 0.187 52.045 52.037 -0.299 0.000 1.283 22 A CB -0.998 17.601 19.000 -0.668 0.000 1.088 22 A HN 0.299 8.348 8.150 -0.169 0.000 0.568 23 S N 0.904 116.724 115.700 0.199 0.000 2.720 23 S HA 0.099 4.738 4.470 0.281 0.000 0.278 23 S C 0.201 174.941 174.600 0.234 0.000 1.172 23 S CA 0.028 58.365 58.200 0.229 0.000 1.019 23 S CB 1.591 64.856 63.200 0.108 0.000 1.049 23 S HN -0.410 7.990 8.310 0.149 0.000 0.483 24 G N 5.537 114.466 108.800 0.215 0.000 2.272 24 G HA2 -0.153 3.825 3.960 0.029 0.000 0.280 24 G HA3 -0.153 3.857 3.960 0.083 0.000 0.280 24 G C 0.226 175.212 174.900 0.144 0.000 1.067 24 G CA -0.028 45.136 45.100 0.106 0.000 0.902 24 G HN 0.471 8.892 8.290 0.217 0.000 0.500 25 W N -4.130 117.171 121.300 0.002 0.000 2.842 25 W HA 0.530 5.191 4.660 0.001 0.000 0.267 25 W C 0.167 176.687 176.519 0.002 0.000 1.219 25 W CA 2.276 59.622 57.345 0.002 0.000 1.458 25 W CB 0.393 29.854 29.460 0.002 0.000 1.006 25 W HN 0.313 8.590 8.180 0.162 0.000 0.603 26 A N -1.736 120.608 122.820 -0.793 0.000 2.011 26 A HA -0.010 4.067 4.320 -0.404 0.000 0.170 26 A C -1.345 175.880 177.584 -0.599 0.000 1.938 26 A CA -0.166 51.414 52.037 -0.762 0.000 1.498 26 A CB 0.427 18.723 19.000 -1.174 0.000 1.619 26 A HN -0.335 7.263 8.150 -0.919 0.000 0.343 27 N N 1.584 119.892 118.700 -0.653 0.000 2.434 27 N HA -0.076 4.481 4.740 -0.305 0.000 0.273 27 N C -1.228 174.165 175.510 -0.195 0.000 1.210 27 N CA 0.824 53.670 53.050 -0.340 0.000 0.992 27 N CB -0.599 37.749 38.487 -0.232 0.000 1.355 27 N HN -0.030 7.795 8.380 -0.925 0.000 0.495 28 D N 3.392 123.696 120.400 -0.160 0.000 2.374 28 D HA 0.209 4.800 4.640 -0.082 0.000 0.239 28 D C -0.462 175.794 176.300 -0.073 0.000 0.991 28 D CA -0.946 52.994 54.000 -0.099 0.000 0.960 28 D CB 3.269 44.014 40.800 -0.093 0.000 1.284 28 D HN -0.590 7.671 8.370 -0.181 0.000 0.512 29 D N 0.978 121.347 120.400 -0.051 0.000 2.117 29 D HA -0.175 4.443 4.640 -0.037 0.000 0.198 29 D C 1.108 177.386 176.300 -0.038 0.000 0.982 29 D CA 2.946 56.923 54.000 -0.038 0.000 0.828 29 D CB 0.088 40.872 40.800 -0.027 0.000 0.967 29 D HN 0.151 8.494 8.370 -0.046 0.000 0.464 30 A N -3.433 119.364 122.820 -0.039 0.000 2.276 30 A HA -0.012 4.291 4.320 -0.029 0.000 0.212 30 A C -0.460 177.099 177.584 -0.042 0.000 1.230 30 A CA 1.533 53.549 52.037 -0.035 0.000 0.844 30 A CB -0.749 18.233 19.000 -0.030 0.000 0.860 30 A HN 0.207 8.332 8.150 -0.041 0.000 0.486 31 V N -3.245 116.638 119.914 -0.053 0.000 3.480 31 V HA 0.072 4.163 4.120 -0.049 0.000 0.263 31 V C 0.020 176.080 176.094 -0.056 0.000 1.442 31 V CA 1.024 63.288 62.300 -0.060 0.000 1.053 31 V CB 2.167 33.939 31.823 -0.085 0.000 0.846 31 V HN -0.698 7.360 8.190 -0.057 0.098 0.440 32 N N 0.632 119.299 118.700 -0.055 0.000 2.354 32 N HA -0.233 4.478 4.740 -0.048 0.000 0.179 32 N C 1.419 176.910 175.510 -0.031 0.000 1.021 32 N CA 2.892 55.915 53.050 -0.045 0.000 0.887 32 N CB 0.387 38.848 38.487 -0.043 0.000 0.974 32 N HN -0.579 7.669 8.380 -0.056 0.098 0.437 33 E N -1.457 118.726 120.200 -0.028 0.000 2.268 33 E HA -0.310 4.029 4.350 -0.018 0.000 0.195 33 E C 1.056 177.645 176.600 -0.020 0.000 0.995 33 E CA 2.092 58.480 56.400 -0.021 0.000 0.836 33 E CB -1.289 28.399 29.700 -0.020 0.000 0.763 33 E HN -0.569 7.740 8.360 -0.032 0.031 0.491 34 Q N -1.533 118.253 119.800 -0.023 0.000 2.096 34 Q HA -0.160 4.170 4.340 -0.017 0.000 0.197 34 Q C 1.435 177.424 176.000 -0.018 0.000 0.964 34 Q CA 1.841 57.632 55.803 -0.020 0.000 0.838 34 Q CB -0.141 28.584 28.738 -0.023 0.000 0.906 34 Q HN -0.609 7.618 8.270 -0.028 0.027 0.444 35 I N -3.631 116.926 120.570 -0.021 0.000 2.493 35 I HA -0.311 3.850 4.170 -0.015 0.000 0.254 35 I C 0.417 176.526 176.117 -0.013 0.000 1.160 35 I CA 1.520 62.810 61.300 -0.018 0.000 1.445 35 I CB 0.023 38.010 38.000 -0.022 0.000 1.086 35 I HN -0.817 7.295 8.210 -0.026 0.082 0.433 36 N N 0.144 118.836 118.700 -0.014 0.000 2.479 36 N HA -0.074 4.660 4.740 -0.010 0.000 0.257 36 N C 0.891 176.395 175.510 -0.010 0.000 1.232 36 N CA 0.484 53.528 53.050 -0.011 0.000 0.920 36 N CB 1.695 40.175 38.487 -0.012 0.000 1.105 36 N HN -0.596 7.633 8.380 -0.017 0.141 0.444 37 S N 3.775 119.470 115.700 -0.009 0.000 2.595 37 S HA -0.148 4.411 4.470 -0.008 -0.095 0.235 37 S C 1.372 175.967 174.600 -0.008 0.000 0.974 37 S CA 2.140 60.335 58.200 -0.008 0.000 0.942 37 S CB -0.216 62.979 63.200 -0.009 0.000 0.766 37 S HN 0.466 8.771 8.310 -0.008 0.000 0.536 38 T N 5.547 120.096 114.554 -0.009 0.000 2.759 38 T HA -0.235 4.111 4.350 -0.008 0.000 0.269 38 T C 1.384 176.079 174.700 -0.008 0.000 1.042 38 T CA 4.190 66.285 62.100 -0.008 0.000 1.140 38 T CB -0.203 68.660 68.868 -0.009 0.000 0.864 38 T HN -0.643 7.687 8.240 -0.009 -0.096 0.455 39 I N -0.786 119.779 120.570 -0.009 0.000 2.202 39 I HA -0.335 3.830 4.170 -0.008 0.000 0.242 39 I C 1.401 177.513 176.117 -0.007 0.000 1.091 39 I CA 2.552 63.847 61.300 -0.008 0.000 1.368 39 I CB -1.156 36.838 38.000 -0.009 0.000 1.058 39 I HN -0.628 7.559 8.210 -0.009 0.017 0.410 40 E N -1.000 119.196 120.200 -0.007 0.000 2.152 40 E HA -0.360 3.986 4.350 -0.006 0.000 0.192 40 E C 1.676 178.272 176.600 -0.006 0.000 0.983 40 E CA 2.653 59.049 56.400 -0.006 0.000 0.818 40 E CB -0.575 29.121 29.700 -0.007 0.000 0.758 40 E HN 0.103 8.458 8.360 -0.008 0.000 0.467 41 D N 1.068 121.464 120.400 -0.007 0.000 2.144 41 D HA -0.305 4.331 4.640 -0.006 0.000 0.200 41 D C 1.693 177.989 176.300 -0.006 0.000 0.978 41 D CA 3.132 57.129 54.000 -0.006 0.000 0.833 41 D CB -0.081 40.715 40.800 -0.007 0.000 0.961 41 D HN -0.245 8.121 8.370 -0.007 0.000 0.470 42 A N -0.154 122.662 122.820 -0.006 0.000 1.877 42 A HA -0.201 4.116 4.320 -0.005 0.000 0.216 42 A C 2.407 179.988 177.584 -0.005 0.000 1.186 42 A CA 3.046 55.080 52.037 -0.006 0.000 0.620 42 A CB -0.427 18.570 19.000 -0.006 0.000 0.822 42 A HN -0.334 7.813 8.150 -0.006 0.000 0.443 43 I N -2.815 117.752 120.570 -0.005 0.000 2.394 43 I HA -0.356 3.812 4.170 -0.004 0.000 0.251 43 I C 1.967 178.082 176.117 -0.004 0.000 1.136 43 I CA 1.133 62.430 61.300 -0.005 0.000 1.425 43 I CB -1.604 36.394 38.000 -0.005 0.000 1.079 43 I HN -0.174 8.033 8.210 -0.006 0.000 0.425 44 A N 0.666 123.483 122.820 -0.005 0.000 1.902 44 A HA -0.253 4.065 4.320 -0.004 0.000 0.217 44 A C 1.489 179.070 177.584 -0.004 0.000 1.181 44 A CA 3.190 55.224 52.037 -0.004 0.000 0.623 44 A CB -0.368 18.629 19.000 -0.005 0.000 0.818 44 A HN 0.091 8.127 8.150 -0.005 0.111 0.443 45 R N -3.177 117.321 120.500 -0.004 0.000 2.246 45 R HA -0.058 4.279 4.340 -0.004 0.000 0.199 45 R C 1.451 177.749 176.300 -0.004 0.000 0.984 45 R CA 1.760 57.858 56.100 -0.004 0.000 1.015 45 R CB -0.041 30.256 30.300 -0.004 0.000 0.930 45 R HN -0.393 7.875 8.270 -0.005 0.000 0.475 46 A N 1.724 124.542 122.820 -0.004 0.000 1.854 46 A HA -0.091 4.227 4.320 -0.003 0.000 0.214 46 A C 1.037 178.619 177.584 -0.003 0.000 1.192 46 A CA 2.054 54.089 52.037 -0.003 0.000 0.611 46 A CB 0.436 19.434 19.000 -0.004 0.000 0.832 46 A HN 0.054 8.054 8.150 -0.004 0.147 0.442 47 R N -5.722 114.776 120.500 -0.003 0.000 2.517 47 R HA 0.113 4.451 4.340 -0.003 0.000 0.265 47 R C 0.356 176.655 176.300 -0.003 0.000 0.921 47 R CA -0.288 55.810 56.100 -0.003 0.000 1.054 47 R CB 1.253 31.551 30.300 -0.003 0.000 1.340 47 R HN -0.384 7.884 8.270 -0.003 0.000 0.551 48 G N 0.546 109.345 108.800 -0.003 0.000 2.182 48 G HA2 -0.295 3.846 3.960 -0.003 0.000 0.248 48 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.248 48 G C -0.475 174.424 174.900 -0.003 0.000 1.042 48 G CA 0.494 45.593 45.100 -0.003 0.000 0.775 48 G HN -0.414 7.874 8.290 -0.003 0.000 0.501 49 E N -0.449 119.749 120.200 -0.003 0.000 2.016 49 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 49 E C 0.193 176.792 176.600 -0.003 0.000 0.985 49 E CA 1.751 58.149 56.400 -0.002 0.000 0.802 49 E CB 0.659 30.357 29.700 -0.003 0.000 0.762 49 E HN -0.560 7.799 8.360 -0.003 0.000 0.448 50 I N 1.289 121.857 120.570 -0.003 0.000 2.618 50 I HA 0.104 4.272 4.170 -0.003 0.000 0.284 50 I C -1.091 175.024 176.117 -0.004 0.000 1.146 50 I CA -3.006 58.291 61.300 -0.004 0.000 1.425 50 I CB -1.197 36.800 38.000 -0.005 0.000 1.383 50 I HN -0.145 8.062 8.210 -0.004 0.000 0.562 51 P HA 0.029 4.447 4.420 -0.003 0.000 0.275 51 P C 0.063 177.360 177.300 -0.005 0.000 1.270 51 P CA -0.717 62.380 63.100 -0.004 0.000 0.791 51 P CB 0.732 32.430 31.700 -0.004 0.000 1.089 52 R N 0.073 120.571 120.500 -0.005 0.000 4.556 52 R HA -0.120 4.217 4.340 -0.005 0.000 0.197 52 R C 0.588 176.884 176.300 -0.006 0.000 1.791 52 R CA -0.569 55.528 56.100 -0.005 0.000 1.526 52 R CB -2.735 27.562 30.300 -0.005 0.000 1.410 52 R HN 0.354 8.621 8.270 -0.004 0.000 0.826 53 G N -0.291 108.505 108.800 -0.007 0.000 2.180 53 G HA2 -0.347 3.608 3.960 -0.009 0.000 0.263 53 G HA3 -0.347 3.608 3.960 -0.009 0.000 0.263 53 G C -1.245 173.650 174.900 -0.009 0.000 0.989 53 G CA 0.804 45.899 45.100 -0.009 0.000 0.692 53 G HN 0.020 8.229 8.290 -0.007 0.077 0.526 54 E N -3.576 116.619 120.200 -0.008 0.000 2.586 54 E HA 0.322 4.667 4.350 -0.009 0.000 0.232 54 E C -0.647 175.949 176.600 -0.007 0.000 0.854 54 E CA -1.774 54.621 56.400 -0.008 0.000 0.938 54 E CB 1.599 31.295 29.700 -0.007 0.000 1.518 54 E HN -0.552 7.758 8.360 -0.007 0.047 0.400 55 S N -0.378 115.318 115.700 -0.006 0.000 2.600 55 S HA 0.083 4.550 4.470 -0.006 0.000 0.265 55 S C 0.123 174.721 174.600 -0.004 0.000 1.325 55 S CA 1.016 59.213 58.200 -0.005 0.000 1.002 55 S CB 0.815 64.012 63.200 -0.006 0.000 0.921 55 S HN 0.127 8.433 8.310 -0.007 0.000 0.554 56 L N -2.414 118.808 121.223 -0.002 0.000 2.421 56 L HA 0.312 4.652 4.340 -0.001 0.000 0.267 56 L C -1.199 175.672 176.870 0.001 0.000 1.036 56 L CA -1.550 53.290 54.840 -0.000 0.000 0.829 56 L CB 1.003 43.062 42.059 0.001 0.000 1.437 56 L HN -0.366 7.863 8.230 -0.002 0.000 0.488 57 D N -5.511 114.891 120.400 0.003 0.000 2.503 57 D HA 0.027 4.670 4.640 0.005 0.000 0.218 57 D C -0.825 175.480 176.300 0.008 0.000 1.183 57 D CA -0.013 53.990 54.000 0.005 0.000 0.827 57 D CB 0.815 41.617 40.800 0.004 0.000 1.034 57 D HN -0.120 8.252 8.370 0.003 0.000 0.510 58 E N -0.933 119.272 120.200 0.009 0.000 2.302 58 E HA 0.127 4.618 4.350 0.015 -0.132 0.263 58 E C -1.334 175.273 176.600 0.012 0.000 0.897 58 E CA -1.495 54.911 56.400 0.011 0.000 0.809 58 E CB 2.286 31.991 29.700 0.008 0.000 1.270 58 E HN -0.667 7.697 8.360 0.007 0.000 0.410 59 C N 8.339 127.650 119.300 0.018 0.000 2.523 59 C HA -0.229 4.376 4.460 0.018 -0.134 0.406 59 C C 1.667 176.666 174.990 0.015 0.000 1.449 59 C CA 0.107 59.137 59.018 0.020 0.000 1.588 59 C CB 0.601 28.360 27.740 0.033 0.000 2.514 59 C HN 0.360 8.603 8.230 0.023 0.000 0.606 60 E N 7.913 128.120 120.200 0.012 0.000 2.409 60 E HA -0.281 4.073 4.350 0.008 0.000 0.198 60 E C 0.467 177.073 176.600 0.010 0.000 1.024 60 E CA 1.919 58.324 56.400 0.009 0.000 0.861 60 E CB -0.152 29.552 29.700 0.007 0.000 0.788 60 E HN 0.365 8.731 8.360 0.011 0.000 0.521 61 E N -0.423 119.785 120.200 0.013 0.000 2.045 61 E HA -0.058 4.299 4.350 0.011 0.000 0.190 61 E C 0.636 177.243 176.600 0.010 0.000 0.968 61 E CA 1.222 57.630 56.400 0.013 0.000 0.813 61 E CB 0.668 30.379 29.700 0.018 0.000 0.780 61 E HN 0.004 8.305 8.360 0.016 0.069 0.455 62 C N -5.060 114.248 119.300 0.012 0.000 3.512 62 C HA 0.542 5.003 4.460 0.003 0.000 0.276 62 C C 0.740 175.734 174.990 0.006 0.000 1.592 62 C CA -1.670 57.352 59.018 0.006 0.000 1.803 62 C CB 1.598 29.339 27.740 0.002 0.000 2.996 62 C HN -0.559 7.682 8.230 0.017 0.000 0.590 63 G N 2.070 110.876 108.800 0.010 0.000 2.212 63 G HA2 -0.446 3.637 3.960 0.011 0.000 0.267 63 G HA3 -0.446 3.517 3.960 0.006 0.000 0.267 63 G C -0.374 174.534 174.900 0.014 0.000 1.002 63 G CA 0.859 45.965 45.100 0.010 0.000 0.729 63 G HN -0.079 8.217 8.290 0.011 0.000 0.517 64 A N 0.427 123.260 122.820 0.022 0.000 2.407 64 A HA 0.120 4.452 4.320 0.020 0.000 0.248 64 A C -2.437 175.172 177.584 0.042 0.000 1.082 64 A CA -1.948 50.108 52.037 0.033 0.000 0.785 64 A CB -0.170 18.861 19.000 0.053 0.000 1.020 64 A HN -0.581 7.531 8.150 0.024 0.053 0.489 65 P HA -0.164 4.271 4.420 0.025 0.000 0.257 65 P C -1.325 175.999 177.300 0.040 0.000 1.189 65 P CA 0.069 63.191 63.100 0.036 0.000 0.780 65 P CB -0.701 31.020 31.700 0.036 0.000 0.772 66 I N 5.268 125.853 120.570 0.025 0.000 2.517 66 I HA -0.055 4.125 4.170 0.017 0.000 0.285 66 I C -0.421 175.701 176.117 0.008 0.000 1.106 66 I CA -2.686 58.623 61.300 0.015 0.000 1.402 66 I CB -1.171 36.835 38.000 0.009 0.000 1.399 66 I HN -0.536 7.686 8.210 0.021 0.000 0.535 67 P HA 0.225 4.645 4.420 0.000 0.000 0.278 67 P C 0.147 177.442 177.300 -0.007 0.000 1.238 67 P CA -0.740 62.357 63.100 -0.005 0.000 0.794 67 P CB 0.540 32.230 31.700 -0.016 0.000 0.955 68 Q N 2.507 122.303 119.800 -0.005 0.000 2.291 68 Q HA -0.465 3.872 4.340 -0.005 0.000 0.206 68 Q C 1.841 177.835 176.000 -0.009 0.000 0.976 68 Q CA 2.994 58.794 55.803 -0.006 0.000 0.875 68 Q CB -1.406 27.330 28.738 -0.004 0.000 0.927 68 Q HN 0.572 8.840 8.270 -0.004 0.000 0.450 69 A N -0.031 122.782 122.820 -0.012 0.000 1.877 69 A HA -0.222 4.090 4.320 -0.013 0.000 0.216 69 A C 2.256 179.830 177.584 -0.017 0.000 1.186 69 A CA 2.818 54.846 52.037 -0.015 0.000 0.620 69 A CB -1.163 17.825 19.000 -0.020 0.000 0.822 69 A HN 0.389 8.481 8.150 -0.012 0.050 0.443 70 R N -3.073 117.416 120.500 -0.019 0.000 2.115 70 R HA -0.258 4.069 4.340 -0.021 0.000 0.230 70 R C 2.820 179.112 176.300 -0.013 0.000 1.111 70 R CA 2.113 58.202 56.100 -0.019 0.000 0.976 70 R CB -0.635 29.652 30.300 -0.022 0.000 0.870 70 R HN -0.551 7.706 8.270 -0.021 0.000 0.445 71 R N -1.956 118.538 120.500 -0.011 0.000 2.075 71 R HA -0.202 4.133 4.340 -0.008 0.000 0.232 71 R C 2.804 179.099 176.300 -0.009 0.000 1.126 71 R CA 3.493 59.588 56.100 -0.008 0.000 0.963 71 R CB -0.022 30.274 30.300 -0.006 0.000 0.858 71 R HN -0.552 7.591 8.270 -0.011 0.120 0.435 72 E N -0.600 119.594 120.200 -0.009 0.000 2.250 72 E HA -0.076 4.269 4.350 -0.008 0.000 0.192 72 E C 1.099 177.694 176.600 -0.009 0.000 0.986 72 E CA 2.041 58.436 56.400 -0.008 0.000 0.849 72 E CB -0.893 28.803 29.700 -0.007 0.000 0.797 72 E HN -0.204 8.150 8.360 -0.009 0.000 0.482 73 A N -0.291 122.522 122.820 -0.011 0.000 1.872 73 A HA -0.076 4.238 4.320 -0.010 0.000 0.214 73 A C 0.354 177.932 177.584 -0.011 0.000 1.187 73 A CA 1.778 53.808 52.037 -0.011 0.000 0.614 73 A CB 0.837 19.829 19.000 -0.013 0.000 0.826 73 A HN -0.414 7.729 8.150 -0.011 0.000 0.442 74 I N -0.607 119.955 120.570 -0.012 0.000 2.371 74 I HA 0.306 4.468 4.170 -0.013 0.000 0.282 74 I C -2.383 173.727 176.117 -0.012 0.000 1.031 74 I CA -3.662 57.631 61.300 -0.013 0.000 1.180 74 I CB 1.040 39.032 38.000 -0.013 0.000 1.336 74 I HN -0.454 7.749 8.210 -0.012 0.000 0.467 75 P HA -0.077 4.337 4.420 -0.010 0.000 0.267 75 P C 0.123 177.416 177.300 -0.013 0.000 1.328 75 P CA 0.073 63.166 63.100 -0.012 0.000 0.990 75 P CB -1.184 30.509 31.700 -0.013 0.000 1.168 76 G N 4.964 113.757 108.800 -0.011 0.000 2.226 76 G HA2 -0.381 3.705 3.960 -0.009 0.000 0.176 76 G HA3 -0.381 3.571 3.960 -0.012 0.000 0.176 76 G C -1.387 173.507 174.900 -0.010 0.000 1.042 76 G CA -0.442 44.652 45.100 -0.011 0.000 0.732 76 G HN 0.196 8.481 8.290 -0.010 0.000 0.494 77 V N -0.921 118.988 119.914 -0.009 0.000 2.715 77 V HA -0.013 4.102 4.120 -0.009 0.000 0.299 77 V C -0.933 175.159 176.094 -0.004 0.000 1.054 77 V CA -0.108 62.188 62.300 -0.008 0.000 1.077 77 V CB 1.071 32.889 31.823 -0.008 0.000 0.972 77 V HN -0.592 7.593 8.190 -0.009 0.000 0.484 78 R N 4.132 124.630 120.500 -0.002 0.000 2.566 78 R HA 0.119 4.460 4.340 0.002 0.000 0.388 78 R C -1.971 174.332 176.300 0.006 0.000 0.989 78 R CA -0.807 55.294 56.100 0.001 0.000 1.164 78 R CB -0.647 29.653 30.300 0.000 0.000 1.459 78 R HN 0.288 8.556 8.270 -0.003 0.000 0.553 79 L N -1.696 119.531 121.223 0.006 0.000 2.409 79 L HA 0.447 4.798 4.340 0.019 0.000 0.272 79 L C -0.630 176.248 176.870 0.014 0.000 0.980 79 L CA -2.295 52.553 54.840 0.013 0.000 0.826 79 L CB 2.916 44.980 42.059 0.009 0.000 1.268 79 L HN -0.524 7.707 8.230 0.002 0.000 0.407 80 C N 1.773 121.093 119.300 0.034 0.000 2.700 80 C HA 0.087 4.560 4.460 0.022 0.000 0.397 80 C C 1.147 176.138 174.990 0.002 0.000 1.301 80 C CA -1.179 57.865 59.018 0.044 0.000 2.219 80 C CB 1.474 29.285 27.740 0.119 0.000 2.699 80 C HN 0.074 8.330 8.230 0.044 0.000 0.669 81 I N 1.275 121.786 120.570 -0.098 0.000 2.399 81 I HA -0.502 3.600 4.170 -0.113 0.000 0.254 81 I C 0.598 176.576 176.117 -0.233 0.000 1.146 81 I CA 3.483 64.664 61.300 -0.198 0.000 1.412 81 I CB 0.173 38.003 38.000 -0.283 0.000 1.076 81 I HN 0.654 8.812 8.210 -0.086 0.000 0.432 82 H N -1.770 117.301 119.070 0.001 0.000 2.284 82 H HA -0.174 4.383 4.556 0.001 0.000 0.304 82 H C 2.101 177.430 175.328 0.001 0.000 1.069 82 H CA 3.707 59.756 56.048 0.001 0.000 1.327 82 H CB -0.393 29.370 29.762 0.001 0.000 1.387 82 H HN -0.353 7.743 8.280 -0.235 0.043 0.498 83 C N -1.890 117.486 119.300 0.126 0.000 2.456 83 C HA 0.160 4.854 4.460 0.062 -0.196 0.279 83 C C 2.180 177.189 174.990 0.031 0.000 1.427 83 C CA 1.545 60.602 59.018 0.065 0.000 1.778 83 C CB -1.962 25.810 27.740 0.054 0.000 1.842 83 C HN -0.344 7.982 8.230 0.161 0.000 0.531 84 Q N 0.682 120.490 119.800 0.014 0.000 2.089 84 Q HA -0.198 4.143 4.340 0.002 0.000 0.195 84 Q C 1.937 177.933 176.000 -0.006 0.000 0.963 84 Q CA 2.656 58.457 55.803 -0.003 0.000 0.834 84 Q CB -0.284 28.443 28.738 -0.018 0.000 0.906 84 Q HN 0.227 8.348 8.270 0.011 0.156 0.452 85 Q N -1.705 118.087 119.800 -0.014 0.000 2.181 85 Q HA -0.343 3.987 4.340 -0.016 0.000 0.205 85 Q C 2.252 178.253 176.000 0.001 0.000 0.980 85 Q CA 2.932 58.727 55.803 -0.012 0.000 0.862 85 Q CB -0.503 28.223 28.738 -0.022 0.000 0.905 85 Q HN -0.352 7.904 8.270 -0.023 0.000 0.429 86 E N -1.183 119.024 120.200 0.011 0.000 2.072 86 E HA -0.222 4.136 4.350 0.014 0.000 0.190 86 E C 2.155 178.761 176.600 0.010 0.000 0.982 86 E CA 2.412 58.821 56.400 0.014 0.000 0.803 86 E CB -0.464 29.249 29.700 0.021 0.000 0.755 86 E HN -0.461 7.890 8.360 0.015 0.018 0.453 87 K N -1.755 118.650 120.400 0.008 0.000 2.296 87 K HA -0.133 4.190 4.320 0.006 0.000 0.200 87 K C 2.014 178.614 176.600 0.001 0.000 1.048 87 K CA 1.073 57.362 56.287 0.004 0.000 0.966 87 K CB -0.685 31.817 32.500 0.003 0.000 0.754 87 K HN -0.609 7.556 8.250 0.009 0.090 0.466 88 D N -0.055 120.345 120.400 -0.000 0.000 2.178 88 D HA -0.226 4.411 4.640 -0.004 0.000 0.201 88 D C 1.439 177.741 176.300 0.003 0.000 0.980 88 D CA 2.799 56.798 54.000 -0.002 0.000 0.842 88 D CB -0.019 40.778 40.800 -0.005 0.000 0.948 88 D HN -0.292 8.050 8.370 -0.000 0.028 0.472 89 L N -4.019 117.208 121.223 0.007 0.000 2.093 89 L HA -0.229 4.119 4.340 0.014 0.000 0.208 89 L C 1.414 178.292 176.870 0.014 0.000 1.085 89 L CA 2.162 57.009 54.840 0.012 0.000 0.755 89 L CB -0.144 41.923 42.059 0.013 0.000 0.904 89 L HN -0.879 7.336 8.230 0.006 0.019 0.435 90 Q N -4.828 114.978 119.800 0.009 0.000 2.432 90 Q HA -0.057 4.291 4.340 0.014 0.000 0.205 90 Q C 0.436 176.434 176.000 -0.004 0.000 0.945 90 Q CA -0.402 55.405 55.803 0.007 0.000 0.924 90 Q CB 0.029 28.770 28.738 0.005 0.000 1.016 90 Q HN -0.419 7.702 8.270 0.007 0.153 0.503 91 K N 2.050 122.446 120.400 -0.008 0.000 2.436 91 K HA -0.003 4.295 4.320 -0.038 0.000 0.282 91 K C -0.727 175.859 176.600 -0.023 0.000 1.044 91 K CA -0.916 55.357 56.287 -0.023 0.000 1.028 91 K CB 0.040 32.531 32.500 -0.016 0.000 0.919 91 K HN -0.656 7.445 8.250 -0.002 0.148 0.474 92 P HA -0.123 4.301 4.420 0.005 0.000 0.221 92 P C -0.182 177.140 177.300 0.037 0.000 1.150 92 P CA 0.584 63.618 63.100 -0.110 0.000 0.800 92 P CB 0.266 31.657 31.700 -0.513 0.000 0.787 93 A N -4.068 118.752 122.820 0.000 0.000 2.847 93 A HA -0.233 4.106 4.320 0.032 0.000 0.263 93 A C -0.605 177.080 177.584 0.168 0.000 1.391 93 A CA 2.154 54.234 52.037 0.072 0.000 0.866 93 A CB -2.894 16.160 19.000 0.091 0.000 1.057 93 A HN 0.387 8.468 8.150 -0.051 0.038 0.673 94 Y N -6.872 113.447 120.300 0.031 0.000 2.670 94 Y HA 0.660 5.232 4.550 0.037 0.000 0.334 94 Y C 0.168 176.111 175.900 0.072 0.000 1.185 94 Y CA -0.089 58.037 58.100 0.043 0.000 1.053 94 Y CB 0.863 39.347 38.460 0.039 0.000 1.298 94 Y HN -0.042 8.081 8.280 -0.167 0.056 0.459 95 T N -2.749 111.936 114.554 0.218 0.000 3.138 95 T HA 0.001 4.426 4.350 0.124 0.000 0.245 95 T C 0.556 175.505 174.700 0.415 0.000 0.982 95 T CA -0.463 61.787 62.100 0.250 0.000 1.134 95 T CB 1.086 70.088 68.868 0.224 0.000 1.032 95 T HN 0.204 8.636 8.240 0.320 0.000 0.442 96 G N 3.644 112.676 108.800 0.385 0.000 2.249 96 G HA2 -0.273 3.794 3.960 0.179 0.000 0.273 96 G HA3 -0.273 3.843 3.960 0.260 0.000 0.273 96 G C -0.733 174.253 174.900 0.144 0.000 1.036 96 G CA 0.645 45.892 45.100 0.245 0.000 0.824 96 G HN -0.007 8.490 8.290 0.344 0.000 0.504 97 Y N -1.449 118.895 120.300 0.072 0.000 2.374 97 Y HA -0.017 4.559 4.550 0.043 0.000 0.322 97 Y C -0.282 175.638 175.900 0.033 0.000 1.275 97 Y CA 0.472 58.598 58.100 0.044 0.000 1.307 97 Y CB 1.276 39.753 38.460 0.029 0.000 1.282 97 Y HN -0.650 7.825 8.280 0.337 0.008 0.509 98 N N 1.474 120.278 118.700 0.174 0.000 2.621 98 N HA 0.008 4.821 4.740 0.120 0.000 0.271 98 N C -1.358 174.233 175.510 0.135 0.000 1.181 98 N CA 0.121 53.242 53.050 0.118 0.000 0.805 98 N CB 0.664 39.181 38.487 0.049 0.000 1.351 98 N HN 0.132 8.590 8.380 0.131 0.000 0.539 99 R N 2.975 123.565 120.500 0.150 0.000 2.396 99 R HA 0.264 4.667 4.340 0.105 0.000 0.292 99 R C -0.341 175.998 176.300 0.065 0.000 1.240 99 R CA -0.966 55.203 56.100 0.115 0.000 1.270 99 R CB -0.210 30.166 30.300 0.126 0.000 1.108 99 R HN 0.208 8.567 8.270 0.147 0.000 0.573 100 R N 1.556 122.087 120.500 0.051 0.000 2.421 100 R HA 0.103 4.463 4.340 0.033 0.000 0.305 100 R C -0.288 176.028 176.300 0.027 0.000 1.039 100 R CA 0.404 56.525 56.100 0.034 0.000 1.003 100 R CB -0.185 30.131 30.300 0.028 0.000 0.959 100 R HN 0.405 8.707 8.270 0.053 0.000 0.427 101 G N 2.626 111.439 108.800 0.021 0.000 2.378 101 G HA2 -0.142 3.826 3.960 0.014 0.000 0.302 101 G HA3 -0.142 3.827 3.960 0.016 0.000 0.302 101 G C -1.658 173.249 174.900 0.011 0.000 1.669 101 G CA -0.642 44.467 45.100 0.015 0.000 0.920 101 G HN 0.021 8.324 8.290 0.021 0.000 0.697 102 S N 0.628 116.333 115.700 0.008 0.000 2.690 102 S HA 0.285 4.758 4.470 0.005 0.000 0.291 102 S C -0.761 173.840 174.600 0.003 0.000 1.138 102 S CA -0.250 57.953 58.200 0.005 0.000 1.013 102 S CB 1.178 64.380 63.200 0.005 0.000 1.053 102 S HN 0.121 8.436 8.310 0.008 0.000 0.539 103 K N 2.449 122.849 120.400 0.001 0.000 2.533 103 K HA 0.146 4.465 4.320 -0.001 0.000 0.284 103 K C -1.707 174.892 176.600 -0.002 0.000 1.025 103 K CA -0.186 56.100 56.287 -0.002 0.000 0.900 103 K CB 1.253 33.751 32.500 -0.004 0.000 1.519 103 K HN 0.154 8.405 8.250 0.001 0.000 0.432 104 D N 1.370 121.768 120.400 -0.003 0.000 2.435 104 D HA 0.077 4.716 4.640 -0.003 0.000 0.230 104 D C -0.843 175.455 176.300 -0.005 0.000 1.215 104 D CA 0.523 54.521 54.000 -0.003 0.000 0.947 104 D CB -0.021 40.777 40.800 -0.003 0.000 1.048 104 D HN 0.211 8.579 8.370 -0.003 0.000 0.512 105 S N 3.905 119.602 115.700 -0.005 0.000 2.080 105 S HA 0.239 4.704 4.470 -0.007 0.000 0.162 105 S C -0.960 173.637 174.600 -0.005 0.000 1.618 105 S CA -0.401 57.796 58.200 -0.006 0.000 1.200 105 S CB 0.036 63.231 63.200 -0.007 0.000 1.135 105 S HN 0.099 8.407 8.310 -0.004 0.000 0.455 106 Q N 1.947 121.744 119.800 -0.004 0.000 2.854 106 Q HA 0.392 4.730 4.340 -0.003 0.000 0.331 106 Q C -1.647 174.351 176.000 -0.003 0.000 0.859 106 Q CA -0.789 55.012 55.803 -0.003 0.000 0.787 106 Q CB 1.037 29.774 28.738 -0.002 0.000 1.410 106 Q HN 0.112 8.379 8.270 -0.005 0.000 0.510 107 L N -3.568 117.653 121.223 -0.003 0.000 2.725 107 L HA 0.629 4.967 4.340 -0.003 0.000 0.270 107 L C -1.369 175.499 176.870 -0.002 0.000 1.422 107 L CA -0.517 54.321 54.840 -0.003 0.000 0.770 107 L CB 0.852 42.909 42.059 -0.003 0.000 1.081 107 L HN 0.390 8.618 8.230 -0.002 0.000 0.527 108 R N 0.000 120.499 120.500 -0.002 0.000 2.786 108 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 108 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 108 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 108 R HN 0.000 8.269 8.270 -0.002 0.000 0.535