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 1wim_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCKL CLGEYPVEQM TTIAQCQCIF CTLCLKQYVE LLIKEGLETA DATA SEQUENCE ISCPDAACPK QGHLQENEIE CMVAAEIMQR YKKLQFERSG PSSG 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 0.871 116.566 115.700 -0.009 0.000 2.528 2 S HA 0.361 4.826 4.470 -0.009 0.000 0.277 2 S C -0.675 173.919 174.600 -0.010 0.000 1.297 2 S CA 0.666 58.860 58.200 -0.010 0.000 1.052 2 S CB 0.388 63.581 63.200 -0.010 0.000 0.917 2 S HN 0.066 8.371 8.310 -0.008 0.000 0.492 3 S N 2.712 118.406 115.700 -0.010 0.000 2.611 3 S HA 0.157 4.620 4.470 -0.012 0.000 0.268 3 S C -0.211 174.384 174.600 -0.009 0.000 1.156 3 S CA 0.121 58.315 58.200 -0.010 0.000 0.817 3 S CB 1.402 64.596 63.200 -0.010 0.000 1.122 3 S HN -0.181 8.123 8.310 -0.009 0.000 0.466 4 G N 0.595 109.390 108.800 -0.008 0.000 2.981 4 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.199 4 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.199 4 G C -1.118 173.781 174.900 -0.001 0.000 1.586 4 G CA -0.361 44.736 45.100 -0.004 0.000 1.162 4 G HN 0.090 8.374 8.290 -0.010 0.000 0.538 5 S N 2.218 117.915 115.700 -0.005 0.000 2.523 5 S HA 0.173 4.649 4.470 0.011 0.000 0.275 5 S C -0.276 174.322 174.600 -0.004 0.000 1.281 5 S CA 0.263 58.462 58.200 -0.003 0.000 1.050 5 S CB 0.911 64.100 63.200 -0.019 0.000 0.937 5 S HN -0.043 8.261 8.310 -0.009 0.000 0.492 6 S N 4.469 120.174 115.700 0.008 0.000 2.512 6 S HA 0.159 4.618 4.470 -0.019 0.000 0.216 6 S C 0.019 174.622 174.600 0.005 0.000 1.006 6 S CA -0.532 57.664 58.200 -0.007 0.000 0.915 6 S CB 1.236 64.423 63.200 -0.022 0.000 0.824 6 S HN 0.103 8.431 8.310 0.029 0.000 0.497 7 G N 0.594 109.416 108.800 0.036 0.000 2.880 7 G HA2 -0.334 3.720 3.960 0.039 0.000 0.617 7 G HA3 -0.334 3.595 3.960 0.027 0.048 0.617 7 G C -2.123 172.850 174.900 0.122 0.000 1.493 7 G CA -0.021 45.112 45.100 0.054 0.000 0.916 7 G HN -0.525 7.813 8.290 0.039 -0.025 0.553 8 C N 0.551 119.956 119.300 0.174 0.000 2.563 8 C HA 0.268 4.897 4.460 0.281 0.000 0.314 8 C C -0.510 174.605 174.990 0.210 0.000 1.199 8 C CA -1.337 57.836 59.018 0.258 0.000 1.564 8 C CB 2.654 30.602 27.740 0.348 0.000 2.173 8 C HN 0.035 8.345 8.230 0.133 0.000 0.485 9 K N 4.595 125.166 120.400 0.285 0.000 2.372 9 K HA 0.184 4.579 4.320 0.124 0.000 0.200 9 K C 0.103 176.745 176.600 0.070 0.000 1.022 9 K CA 0.830 57.227 56.287 0.185 0.000 1.125 9 K CB -0.117 32.534 32.500 0.252 0.000 0.855 9 K HN 0.570 9.115 8.250 0.492 0.000 0.524 10 L N -2.780 118.463 121.223 0.034 0.000 2.356 10 L HA 0.132 4.406 4.340 -0.110 0.000 0.193 10 L C 1.139 178.008 176.870 -0.002 0.000 1.087 10 L CA 1.252 56.047 54.840 -0.075 0.000 0.817 10 L CB 1.482 43.416 42.059 -0.207 0.000 1.035 10 L HN -0.634 7.599 8.230 0.123 0.071 0.482 11 C N -4.297 115.036 119.300 0.055 0.000 2.791 11 C HA 0.204 4.694 4.460 0.050 0.000 0.270 11 C C 0.340 175.396 174.990 0.110 0.000 1.257 11 C CA -1.971 57.097 59.018 0.084 0.000 1.699 11 C CB -0.030 27.780 27.740 0.116 0.000 1.904 11 C HN -0.188 8.092 8.230 0.082 0.000 0.603 12 L N -0.821 120.465 121.223 0.106 0.000 3.742 12 L HA -0.307 4.278 4.340 0.080 -0.197 0.431 12 L C -0.157 176.751 176.870 0.063 0.000 1.220 12 L CA 0.659 55.545 54.840 0.077 0.000 0.863 12 L CB -2.615 39.470 42.059 0.043 0.000 1.751 12 L HN -0.286 7.934 8.230 0.105 0.073 0.922 13 G N -3.179 105.699 108.800 0.130 0.000 2.481 13 G HA2 0.157 4.030 3.960 -0.145 0.000 0.315 13 G HA3 0.157 4.114 3.960 -0.005 0.000 0.315 13 G C -2.012 172.631 174.900 -0.429 0.000 1.231 13 G CA -1.186 43.857 45.100 -0.094 0.000 0.968 13 G HN -0.910 7.526 8.290 0.260 0.010 0.482 14 E N -0.148 119.627 120.200 -0.708 0.000 2.249 14 E HA 0.046 4.231 4.350 -0.274 0.000 0.280 14 E C -1.155 174.869 176.600 -0.960 0.000 1.016 14 E CA -0.219 55.845 56.400 -0.561 0.000 0.830 14 E CB 0.835 30.364 29.700 -0.285 0.000 1.081 14 E HN 0.052 8.060 8.360 -0.585 0.000 0.395 15 Y N 0.999 121.304 120.300 0.009 0.000 2.552 15 Y HA 0.163 4.717 4.550 0.006 0.000 0.337 15 Y C -2.505 173.396 175.900 0.002 0.000 1.094 15 Y CA -3.252 54.853 58.100 0.008 0.000 1.028 15 Y CB 2.334 40.803 38.460 0.014 0.000 1.321 15 Y HN -0.213 8.065 8.280 -0.004 0.000 0.456 16 P HA 0.118 4.569 4.420 0.052 0.000 0.272 16 P C 0.805 178.147 177.300 0.070 0.000 1.223 16 P CA -0.781 62.366 63.100 0.078 0.000 0.784 16 P CB 1.141 32.876 31.700 0.059 0.000 0.923 17 V N -2.417 117.520 119.914 0.038 0.000 2.794 17 V HA -0.480 3.653 4.120 0.021 0.000 0.260 17 V C 1.709 177.813 176.094 0.018 0.000 1.103 17 V CA 3.533 65.845 62.300 0.021 0.000 1.125 17 V CB -0.762 31.064 31.823 0.005 0.000 0.702 17 V HN 0.175 8.382 8.190 0.029 0.000 0.494 18 E N 0.710 120.924 120.200 0.024 0.000 2.072 18 E HA -0.194 4.162 4.350 0.010 0.000 0.191 18 E C 0.913 177.522 176.600 0.014 0.000 0.985 18 E CA 2.302 58.712 56.400 0.017 0.000 0.801 18 E CB -0.205 29.507 29.700 0.021 0.000 0.750 18 E HN 0.439 8.746 8.360 0.032 0.073 0.452 19 Q N -2.160 117.655 119.800 0.025 0.000 2.375 19 Q HA 0.139 4.473 4.340 -0.009 0.000 0.316 19 Q C -1.448 174.544 176.000 -0.014 0.000 0.927 19 Q CA -0.580 55.224 55.803 0.001 0.000 1.029 19 Q CB -0.100 28.638 28.738 0.001 0.000 1.202 19 Q HN -0.351 7.855 8.270 0.046 0.092 0.431 20 M N -1.385 118.216 119.600 0.001 0.000 2.631 20 M HA 0.553 5.162 4.480 -0.005 -0.133 0.288 20 M C -0.716 175.580 176.300 -0.007 0.000 1.260 20 M CA -1.454 53.846 55.300 0.000 0.000 0.842 20 M CB 4.760 37.368 32.600 0.015 0.000 1.743 20 M HN -0.680 7.526 8.290 0.004 0.086 0.461 21 T N 3.517 118.067 114.554 -0.007 0.000 2.949 21 T HA 0.316 4.655 4.350 -0.018 0.000 0.300 21 T C -1.033 173.640 174.700 -0.045 0.000 0.988 21 T CA -0.505 61.587 62.100 -0.013 0.000 0.993 21 T CB 2.352 71.226 68.868 0.009 0.000 0.984 21 T HN 0.740 8.982 8.240 0.003 0.000 0.442 22 T N 9.160 123.679 114.554 -0.059 0.000 2.723 22 T HA 0.023 4.406 4.350 -0.147 -0.122 0.297 22 T C -0.549 174.112 174.700 -0.064 0.000 0.925 22 T CA 0.872 62.919 62.100 -0.090 0.000 1.030 22 T CB 0.182 69.004 68.868 -0.077 0.000 0.905 22 T HN 0.327 8.541 8.240 -0.043 0.000 0.502 23 I N 7.224 127.751 120.570 -0.072 0.000 2.587 23 I HA -0.242 4.075 4.170 -0.024 -0.162 0.284 23 I C -0.006 176.091 176.117 -0.033 0.000 1.134 23 I CA 0.540 61.819 61.300 -0.035 0.000 1.410 23 I CB 0.366 38.361 38.000 -0.007 0.000 1.392 23 I HN 0.551 8.573 8.210 -0.121 0.116 0.545 24 A N 5.731 128.538 122.820 -0.021 0.000 2.310 24 A HA -0.102 4.207 4.320 -0.018 0.000 0.230 24 A C -0.471 177.113 177.584 0.000 0.000 1.294 24 A CA 1.316 53.346 52.037 -0.012 0.000 0.898 24 A CB -0.697 18.298 19.000 -0.008 0.000 0.917 24 A HN 0.409 8.547 8.150 -0.020 0.000 0.491 25 Q N -4.227 115.576 119.800 0.004 0.000 2.532 25 Q HA 0.150 4.507 4.340 0.028 0.000 0.247 25 Q C -0.310 175.703 176.000 0.022 0.000 0.872 25 Q CA 1.918 57.736 55.803 0.024 0.000 0.963 25 Q CB 1.682 30.445 28.738 0.041 0.000 1.159 25 Q HN -0.093 8.044 8.270 -0.004 0.130 0.598 26 C N -5.214 114.094 119.300 0.012 0.000 2.994 26 C HA 0.496 4.962 4.460 0.010 0.000 0.250 26 C C -0.737 174.238 174.990 -0.024 0.000 1.814 26 C CA -2.476 56.547 59.018 0.008 0.000 1.730 26 C CB -0.720 27.039 27.740 0.031 0.000 3.258 26 C HN -0.605 7.628 8.230 0.005 0.000 0.472 27 Q N -2.448 117.329 119.800 -0.038 0.000 2.385 27 Q HA -0.467 3.925 4.340 -0.069 -0.093 0.311 27 Q C -1.414 174.511 176.000 -0.124 0.000 1.259 27 Q CA 1.224 56.986 55.803 -0.068 0.000 0.921 27 Q CB -2.858 25.849 28.738 -0.052 0.000 1.209 27 Q HN 0.107 8.362 8.270 -0.026 0.000 0.473 28 C N -1.772 117.431 119.300 -0.163 0.000 2.281 28 C HA 0.213 4.449 4.460 -0.372 0.000 0.325 28 C C -0.919 173.710 174.990 -0.603 0.000 1.282 28 C CA -0.355 58.446 59.018 -0.363 0.000 1.640 28 C CB 0.364 27.988 27.740 -0.194 0.000 2.288 28 C HN -0.379 7.777 8.230 -0.108 0.009 0.507 29 I N 4.647 124.756 120.570 -0.767 0.000 2.437 29 I HA 0.682 4.832 4.170 -0.407 -0.224 0.298 29 I C -2.034 173.500 176.117 -0.972 0.000 0.984 29 I CA -1.172 59.758 61.300 -0.616 0.000 1.214 29 I CB 2.439 40.259 38.000 -0.299 0.000 1.365 29 I HN 0.564 8.368 8.210 -0.677 0.000 0.469 30 F N 5.363 125.293 119.950 -0.034 0.000 2.654 30 F HA 0.303 4.816 4.527 -0.022 0.000 0.308 30 F C -1.428 174.334 175.800 -0.062 0.000 1.108 30 F CA -1.976 55.998 58.000 -0.044 0.000 0.957 30 F CB 4.142 43.097 39.000 -0.075 0.000 1.309 30 F HN -0.282 7.949 8.300 -0.115 0.000 0.446 31 C N 0.931 120.294 119.300 0.105 0.000 2.629 31 C HA 0.512 5.101 4.460 -0.080 -0.177 0.410 31 C C 1.805 176.742 174.990 -0.090 0.000 1.339 31 C CA -1.574 57.379 59.018 -0.109 0.000 1.810 31 C CB -0.593 26.849 27.740 -0.497 0.000 2.549 31 C HN 0.688 9.018 8.230 0.167 0.000 0.589 32 T N 7.495 122.004 114.554 -0.074 0.000 2.602 32 T HA -0.528 3.812 4.350 -0.017 0.000 0.264 32 T C 1.405 176.066 174.700 -0.065 0.000 1.085 32 T CA 5.270 67.340 62.100 -0.050 0.000 1.164 32 T CB -0.161 68.677 68.868 -0.050 0.000 0.860 32 T HN 0.048 8.245 8.240 -0.072 0.000 0.442 33 L N -0.453 120.701 121.223 -0.114 0.000 1.987 33 L HA -0.614 3.684 4.340 -0.070 0.000 0.230 33 L C 1.757 178.585 176.870 -0.071 0.000 1.089 33 L CA 3.755 58.534 54.840 -0.101 0.000 0.802 33 L CB -0.459 41.508 42.059 -0.154 0.000 0.905 33 L HN -0.238 7.900 8.230 -0.154 0.000 0.441 34 C N -2.236 117.009 119.300 -0.092 0.000 2.359 34 C HA -0.407 4.024 4.460 -0.048 0.000 0.279 34 C C 2.623 177.598 174.990 -0.025 0.000 1.191 34 C CA 4.135 63.114 59.018 -0.065 0.000 1.764 34 C CB -1.748 25.933 27.740 -0.098 0.000 2.026 34 C HN -0.634 7.509 8.230 -0.145 0.000 0.442 35 L N -0.925 120.284 121.223 -0.024 0.000 2.085 35 L HA -0.631 3.727 4.340 0.030 0.000 0.218 35 L C 2.005 178.917 176.870 0.070 0.000 1.080 35 L CA 3.345 58.207 54.840 0.038 0.000 0.776 35 L CB -0.501 41.594 42.059 0.059 0.000 0.891 35 L HN -0.420 7.794 8.230 -0.028 0.000 0.437 36 K N -1.209 119.203 120.400 0.019 0.000 2.002 36 K HA -0.457 3.861 4.320 -0.003 0.000 0.209 36 K C 2.397 179.000 176.600 0.006 0.000 1.048 36 K CA 3.603 59.892 56.287 0.002 0.000 0.930 36 K CB -0.187 32.303 32.500 -0.016 0.000 0.714 36 K HN 0.316 8.358 8.250 -0.002 0.206 0.438 37 Q N -2.177 117.630 119.800 0.012 0.000 2.226 37 Q HA -0.248 4.089 4.340 -0.005 0.000 0.204 37 Q C 2.779 178.799 176.000 0.033 0.000 0.975 37 Q CA 3.135 58.944 55.803 0.012 0.000 0.866 37 Q CB -0.173 28.570 28.738 0.008 0.000 0.915 37 Q HN -0.180 8.025 8.270 0.004 0.067 0.440 38 Y N 1.631 121.889 120.300 -0.071 0.000 2.092 38 Y HA -0.357 4.152 4.550 -0.069 0.000 0.282 38 Y C 1.508 177.377 175.900 -0.052 0.000 1.126 38 Y CA 3.535 61.590 58.100 -0.076 0.000 1.111 38 Y CB 0.221 38.610 38.460 -0.118 0.000 0.987 38 Y HN 0.245 8.494 8.280 0.145 0.119 0.489 39 V N -3.378 116.427 119.914 -0.182 0.000 2.392 39 V HA -0.558 3.280 4.120 -0.470 0.000 0.249 39 V C 1.683 177.667 176.094 -0.183 0.000 1.059 39 V CA 3.799 65.943 62.300 -0.260 0.000 1.051 39 V CB -1.288 30.472 31.823 -0.105 0.000 0.658 39 V HN 0.032 8.279 8.190 0.096 0.000 0.455 40 E N 0.758 120.893 120.200 -0.108 0.000 2.006 40 E HA -0.311 4.006 4.350 -0.055 0.000 0.192 40 E C 2.465 179.019 176.600 -0.077 0.000 0.993 40 E CA 3.129 59.487 56.400 -0.069 0.000 0.808 40 E CB -0.072 29.604 29.700 -0.039 0.000 0.764 40 E HN -0.436 7.861 8.360 -0.077 0.017 0.449 41 L N -0.974 120.199 121.223 -0.083 0.000 2.051 41 L HA -0.341 3.971 4.340 -0.046 0.000 0.214 41 L C 2.687 179.500 176.870 -0.095 0.000 1.076 41 L CA 3.040 57.836 54.840 -0.073 0.000 0.758 41 L CB -0.995 41.029 42.059 -0.059 0.000 0.890 41 L HN -0.171 7.906 8.230 -0.075 0.108 0.433 42 L N -2.025 119.096 121.223 -0.170 0.000 1.961 42 L HA -0.460 3.805 4.340 -0.125 0.000 0.210 42 L C 2.369 179.197 176.870 -0.070 0.000 1.072 42 L CA 3.229 57.975 54.840 -0.157 0.000 0.749 42 L CB -0.069 41.822 42.059 -0.280 0.000 0.889 42 L HN -0.600 7.472 8.230 -0.245 0.010 0.432 43 I N -1.713 118.829 120.570 -0.046 0.000 2.091 43 I HA -0.628 3.573 4.170 0.052 0.000 0.239 43 I C 1.831 177.952 176.117 0.007 0.000 1.061 43 I CA 3.670 64.984 61.300 0.022 0.000 1.317 43 I CB -0.064 37.974 38.000 0.062 0.000 1.031 43 I HN -0.405 7.755 8.210 -0.084 0.000 0.401 44 K N -3.441 116.954 120.400 -0.009 0.000 2.127 44 K HA -0.493 3.827 4.320 -0.000 0.000 0.212 44 K C 2.648 179.244 176.600 -0.008 0.000 1.050 44 K CA 3.190 59.473 56.287 -0.008 0.000 0.929 44 K CB -0.374 32.116 32.500 -0.016 0.000 0.715 44 K HN 0.064 8.301 8.250 -0.021 0.000 0.457 45 E N -0.428 119.763 120.200 -0.014 0.000 2.021 45 E HA -0.268 4.075 4.350 -0.011 0.000 0.200 45 E C 0.642 177.238 176.600 -0.007 0.000 1.015 45 E CA 2.238 58.631 56.400 -0.012 0.000 0.824 45 E CB 0.140 29.829 29.700 -0.017 0.000 0.762 45 E HN -0.557 7.694 8.360 -0.023 0.095 0.454 46 G N -3.067 105.731 108.800 -0.004 0.000 2.215 46 G HA2 -0.267 3.693 3.960 0.001 0.000 0.198 46 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.198 46 G C -0.297 174.601 174.900 -0.005 0.000 1.047 46 G CA 0.061 45.160 45.100 -0.003 0.000 0.747 46 G HN 0.258 8.545 8.290 -0.004 0.000 0.495 47 L N -5.891 115.330 121.223 -0.004 0.000 2.730 47 L HA 0.324 4.662 4.340 -0.004 0.000 0.236 47 L C -1.952 174.916 176.870 -0.003 0.000 1.061 47 L CA 0.347 55.185 54.840 -0.004 0.000 0.898 47 L CB 1.820 43.877 42.059 -0.004 0.000 1.270 47 L HN -0.347 7.881 8.230 -0.004 0.000 0.500 48 E N -2.770 117.431 120.200 0.001 0.000 2.275 48 E HA 0.243 4.592 4.350 -0.001 0.000 0.270 48 E C -1.157 175.458 176.600 0.024 0.000 0.882 48 E CA -1.099 55.305 56.400 0.007 0.000 0.758 48 E CB 2.051 31.758 29.700 0.013 0.000 1.195 48 E HN -0.426 7.934 8.360 0.001 0.000 0.419 49 T N 3.318 117.880 114.554 0.014 0.000 2.983 49 T HA -0.152 4.238 4.350 0.067 0.000 0.250 49 T C -0.137 174.683 174.700 0.201 0.000 1.037 49 T CA 0.562 62.681 62.100 0.032 0.000 1.142 49 T CB 0.004 68.777 68.868 -0.158 0.000 0.876 49 T HN 0.298 8.534 8.240 -0.007 0.000 0.455 50 A N 1.192 124.084 122.820 0.119 0.000 2.561 50 A HA -0.170 4.272 4.320 0.204 0.000 0.251 50 A C -0.077 177.668 177.584 0.268 0.000 1.062 50 A CA 0.524 52.655 52.037 0.156 0.000 0.761 50 A CB -0.009 18.988 19.000 -0.004 0.000 0.986 50 A HN -0.390 7.785 8.150 0.042 0.000 0.510 51 I N 5.780 126.623 120.570 0.456 0.000 2.257 51 I HA 0.155 4.402 4.170 0.129 0.000 0.290 51 I C -0.500 175.823 176.117 0.343 0.000 1.137 51 I CA -2.285 59.170 61.300 0.258 0.000 1.255 51 I CB -2.217 35.827 38.000 0.074 0.000 1.485 51 I HN -0.063 8.572 8.210 0.708 0.000 0.534 52 S N 5.818 121.711 115.700 0.322 0.000 2.611 52 S HA -0.260 4.397 4.470 0.313 0.000 0.252 52 S C -0.469 174.307 174.600 0.293 0.000 1.369 52 S CA 1.736 60.112 58.200 0.292 0.000 0.975 52 S CB 0.793 64.122 63.200 0.216 0.000 0.937 52 S HN -0.332 8.126 8.310 0.247 0.000 0.584 53 C N 2.533 121.934 119.300 0.169 0.000 2.637 53 C HA 0.173 4.665 4.460 0.053 0.000 0.418 53 C C 0.168 175.061 174.990 -0.161 0.000 1.319 53 C CA -2.005 57.044 59.018 0.051 0.000 1.949 53 C CB -0.325 27.460 27.740 0.075 0.000 2.639 53 C HN -0.098 8.226 8.230 0.157 0.000 0.594 54 P HA -0.125 3.332 4.420 -1.605 0.000 0.239 54 P C -1.776 175.147 177.300 -0.628 0.000 1.184 54 P CA 0.517 62.861 63.100 -1.259 0.000 0.760 54 P CB -0.193 30.465 31.700 -1.737 0.000 0.884 55 D N -0.434 119.789 120.400 -0.294 0.000 2.349 55 D HA 0.092 4.639 4.640 -0.155 0.000 0.232 55 D C -0.078 176.201 176.300 -0.036 0.000 1.071 55 D CA -1.304 52.635 54.000 -0.102 0.000 0.832 55 D CB 1.580 42.444 40.800 0.107 0.000 1.086 55 D HN -0.804 7.331 8.370 -0.199 0.116 0.504 56 A N 5.328 128.130 122.820 -0.031 0.000 2.066 56 A HA -0.161 4.164 4.320 0.007 0.000 0.218 56 A C 0.172 177.765 177.584 0.014 0.000 1.157 56 A CA 1.305 53.341 52.037 -0.001 0.000 0.670 56 A CB 0.116 19.116 19.000 -0.001 0.000 0.804 56 A HN 0.469 8.589 8.150 -0.050 0.000 0.453 57 A N -2.076 120.755 122.820 0.019 0.000 3.012 57 A HA 0.250 4.583 4.320 0.022 0.000 0.295 57 A C -1.065 176.539 177.584 0.034 0.000 1.338 57 A CA -1.035 51.017 52.037 0.026 0.000 0.981 57 A CB -0.463 18.552 19.000 0.025 0.000 1.091 57 A HN -0.542 7.762 8.150 0.017 -0.144 0.602 58 C N 0.979 120.302 119.300 0.038 0.000 2.246 58 C HA 0.344 4.831 4.460 0.045 0.000 0.329 58 C C -0.528 174.483 174.990 0.035 0.000 1.221 58 C CA -3.147 55.897 59.018 0.044 0.000 1.697 58 C CB 0.242 28.016 27.740 0.057 0.000 2.312 58 C HN -0.357 7.805 8.230 0.033 0.089 0.509 59 P HA -0.001 4.432 4.420 0.022 0.000 0.226 59 P C -0.197 177.118 177.300 0.025 0.000 1.153 59 P CA 0.916 64.030 63.100 0.023 0.000 0.777 59 P CB 0.330 32.040 31.700 0.017 0.000 0.794 60 K N -3.306 117.111 120.400 0.029 0.000 2.348 60 K HA 0.028 4.364 4.320 0.028 0.000 0.194 60 K C -1.032 175.594 176.600 0.044 0.000 1.052 60 K CA -0.646 55.661 56.287 0.032 0.000 1.004 60 K CB 0.977 33.495 32.500 0.029 0.000 0.873 60 K HN -0.451 7.768 8.250 0.031 0.050 0.523 61 Q N -3.066 116.764 119.800 0.050 0.000 2.439 61 Q HA -0.340 4.040 4.340 0.066 0.000 0.325 61 Q C -0.195 175.854 176.000 0.083 0.000 1.372 61 Q CA 0.338 56.179 55.803 0.063 0.000 0.909 61 Q CB -2.035 26.736 28.738 0.055 0.000 1.167 61 Q HN -0.500 7.686 8.270 0.046 0.111 0.418 62 G N -3.019 105.832 108.800 0.085 0.000 2.684 62 G HA2 -0.057 3.966 3.960 0.106 0.000 0.255 62 G HA3 -0.057 3.953 3.960 0.084 0.000 0.255 62 G C -2.488 172.507 174.900 0.158 0.000 1.219 62 G CA -0.404 44.759 45.100 0.104 0.000 0.901 62 G HN -0.292 8.042 8.290 0.073 0.000 0.548 63 H N 0.075 119.185 119.070 0.067 0.000 2.771 63 H HA 0.227 4.926 4.556 0.101 -0.083 0.367 63 H C -1.167 174.210 175.328 0.081 0.000 1.172 63 H CA -1.414 54.683 56.048 0.082 0.000 1.186 63 H CB 3.729 33.535 29.762 0.074 0.000 1.790 63 H HN -0.088 8.311 8.280 0.199 0.000 0.556 64 L N 2.340 122.946 121.223 -1.028 0.000 2.259 64 L HA 0.185 4.434 4.340 -0.380 -0.136 0.288 64 L C -0.291 176.003 176.870 -0.960 0.000 1.051 64 L CA -1.416 52.994 54.840 -0.717 0.000 0.824 64 L CB -0.808 41.077 42.059 -0.291 0.000 1.206 64 L HN 0.450 7.999 8.230 -0.952 0.110 0.429 65 Q N 4.161 123.726 119.800 -0.392 0.000 2.614 65 Q HA -0.252 4.226 4.340 0.231 0.000 0.244 65 Q C 0.848 176.826 176.000 -0.037 0.000 1.097 65 Q CA 0.621 56.404 55.803 -0.034 0.000 0.986 65 Q CB 0.631 29.384 28.738 0.026 0.000 1.308 65 Q HN -0.112 8.181 8.270 -0.262 -0.181 0.546 66 E N 1.101 121.346 120.200 0.075 0.000 2.028 66 E HA -0.425 3.857 4.350 -0.113 0.000 0.191 66 E C 1.692 178.268 176.600 -0.040 0.000 0.988 66 E CA 4.099 60.512 56.400 0.023 0.000 0.799 66 E CB -0.046 29.755 29.700 0.168 0.000 0.755 66 E HN 0.491 8.940 8.360 0.149 0.000 0.447 67 N N -1.726 116.974 118.700 -0.000 0.000 2.069 67 N HA -0.438 4.301 4.740 -0.002 0.000 0.196 67 N C 1.931 177.417 175.510 -0.040 0.000 1.024 67 N CA 3.285 56.329 53.050 -0.011 0.000 0.869 67 N CB -1.144 37.344 38.487 0.002 0.000 1.035 67 N HN 0.481 8.878 8.380 0.029 0.000 0.434 68 E N -1.113 119.052 120.200 -0.058 0.000 2.023 68 E HA -0.360 3.962 4.350 -0.047 0.000 0.196 68 E C 2.258 178.802 176.600 -0.093 0.000 1.003 68 E CA 2.878 59.237 56.400 -0.068 0.000 0.809 68 E CB -0.189 29.464 29.700 -0.078 0.000 0.755 68 E HN -0.149 8.175 8.360 -0.055 0.003 0.449 69 I N -0.200 120.275 120.570 -0.158 0.000 2.127 69 I HA -0.614 3.457 4.170 -0.166 0.000 0.241 69 I C 1.543 177.569 176.117 -0.151 0.000 1.075 69 I CA 4.377 65.550 61.300 -0.212 0.000 1.334 69 I CB -0.314 37.413 38.000 -0.455 0.000 1.040 69 I HN -0.694 7.407 8.210 -0.181 0.000 0.405 70 E N 0.074 120.197 120.200 -0.128 0.000 2.149 70 E HA -0.463 3.857 4.350 -0.051 0.000 0.215 70 E C 1.181 177.756 176.600 -0.043 0.000 1.055 70 E CA 3.081 59.446 56.400 -0.060 0.000 0.870 70 E CB -0.002 29.684 29.700 -0.023 0.000 0.764 70 E HN 0.067 8.339 8.360 -0.147 0.000 0.463 71 C N -4.774 114.502 119.300 -0.041 0.000 2.476 71 C HA -0.252 4.195 4.460 -0.021 0.000 0.278 71 C C 1.562 176.532 174.990 -0.033 0.000 1.274 71 C CA 2.959 61.960 59.018 -0.029 0.000 1.713 71 C CB 0.593 28.319 27.740 -0.023 0.000 2.039 71 C HN -0.749 7.458 8.230 -0.046 -0.005 0.484 72 M N -1.368 118.206 119.600 -0.044 0.000 2.113 72 M HA -0.307 4.155 4.480 -0.029 0.000 0.255 72 M C -0.334 175.943 176.300 -0.037 0.000 1.073 72 M CA 2.783 58.059 55.300 -0.040 0.000 1.091 72 M CB 0.792 33.363 32.600 -0.049 0.000 1.309 72 M HN -0.194 8.014 8.290 -0.053 0.050 0.407 73 V N -7.860 112.025 119.914 -0.047 0.000 3.211 73 V HA 0.179 4.282 4.120 -0.028 0.000 0.319 73 V C -1.942 174.139 176.094 -0.023 0.000 1.096 73 V CA -3.104 59.175 62.300 -0.035 0.000 1.029 73 V CB 1.829 33.628 31.823 -0.041 0.000 1.137 73 V HN -0.302 7.849 8.190 -0.065 0.000 0.453 74 A N -2.085 120.728 122.820 -0.013 0.000 2.279 74 A HA 0.213 4.529 4.320 -0.007 0.000 0.303 74 A C 0.972 178.558 177.584 0.002 0.000 1.108 74 A CA -1.442 50.591 52.037 -0.005 0.000 0.830 74 A CB 1.751 20.748 19.000 -0.004 0.000 1.106 74 A HN 0.198 8.340 8.150 -0.013 0.000 0.493 75 A N 1.939 124.763 122.820 0.006 0.000 1.881 75 A HA -0.425 3.907 4.320 0.019 0.000 0.219 75 A C 1.690 179.285 177.584 0.018 0.000 1.215 75 A CA 3.473 55.519 52.037 0.014 0.000 0.648 75 A CB -0.993 18.015 19.000 0.012 0.000 0.832 75 A HN 0.697 8.849 8.150 0.004 0.000 0.455 76 E N -2.105 118.102 120.200 0.012 0.000 2.108 76 E HA -0.343 4.014 4.350 0.012 0.000 0.203 76 E C 2.466 179.076 176.600 0.017 0.000 1.022 76 E CA 2.759 59.166 56.400 0.012 0.000 0.823 76 E CB -0.908 28.795 29.700 0.006 0.000 0.744 76 E HN 0.574 8.938 8.360 0.008 0.000 0.456 77 I N -0.115 120.464 120.570 0.015 0.000 2.162 77 I HA -0.328 3.855 4.170 0.021 0.000 0.238 77 I C 2.362 178.506 176.117 0.046 0.000 1.076 77 I CA 1.176 62.489 61.300 0.021 0.000 1.353 77 I CB -0.788 37.216 38.000 0.006 0.000 1.063 77 I HN -0.461 7.671 8.210 0.010 0.085 0.408 78 M N 0.601 120.226 119.600 0.042 0.000 2.190 78 M HA -0.616 3.913 4.480 0.081 0.000 0.252 78 M C 1.887 178.267 176.300 0.134 0.000 1.076 78 M CA 2.981 58.330 55.300 0.082 0.000 1.079 78 M CB -0.869 31.765 32.600 0.056 0.000 1.303 78 M HN 0.309 8.508 8.290 0.022 0.104 0.412 79 Q N -1.963 117.886 119.800 0.082 0.000 2.103 79 Q HA -0.481 3.900 4.340 0.069 0.000 0.213 79 Q C 1.967 178.007 176.000 0.068 0.000 1.008 79 Q CA 3.777 59.620 55.803 0.065 0.000 0.879 79 Q CB -0.512 28.247 28.738 0.034 0.000 0.946 79 Q HN -0.063 8.245 8.270 0.058 -0.003 0.413 80 R N -1.978 118.562 120.500 0.067 0.000 2.096 80 R HA -0.394 3.963 4.340 0.028 0.000 0.240 80 R C 2.499 178.848 176.300 0.082 0.000 1.139 80 R CA 3.289 59.424 56.100 0.057 0.000 0.952 80 R CB -0.289 30.041 30.300 0.051 0.000 0.854 80 R HN 0.101 8.319 8.270 0.061 0.088 0.436 81 Y N 0.302 120.605 120.300 0.006 0.000 2.263 81 Y HA -0.304 4.252 4.550 0.011 0.000 0.292 81 Y C 1.245 177.164 175.900 0.030 0.000 1.130 81 Y CA 3.022 61.131 58.100 0.014 0.000 1.179 81 Y CB -0.239 38.229 38.460 0.013 0.000 0.998 81 Y HN -0.198 8.133 8.280 0.238 0.092 0.532 82 K N -1.274 119.169 120.400 0.072 0.000 2.032 82 K HA -0.488 3.793 4.320 -0.065 0.000 0.209 82 K C 2.242 178.799 176.600 -0.071 0.000 1.048 82 K CA 4.035 60.317 56.287 -0.009 0.000 0.927 82 K CB -0.114 32.440 32.500 0.090 0.000 0.712 82 K HN 0.262 8.456 8.250 0.220 0.187 0.441 83 K N -1.838 118.539 120.400 -0.039 0.000 2.148 83 K HA -0.232 4.078 4.320 -0.017 0.000 0.204 83 K C 2.256 178.833 176.600 -0.039 0.000 1.050 83 K CA 2.778 59.045 56.287 -0.034 0.000 0.942 83 K CB -0.497 31.979 32.500 -0.039 0.000 0.724 83 K HN -0.145 8.099 8.250 -0.011 0.000 0.446 84 L N 0.021 121.183 121.223 -0.101 0.000 2.093 84 L HA -0.266 4.216 4.340 -0.051 -0.173 0.208 84 L C 2.384 179.171 176.870 -0.139 0.000 1.085 84 L CA 2.596 57.370 54.840 -0.110 0.000 0.755 84 L CB -0.359 41.622 42.059 -0.130 0.000 0.904 84 L HN -0.532 7.505 8.230 -0.117 0.122 0.435 85 Q N -1.408 118.239 119.800 -0.256 0.000 2.030 85 Q HA -0.344 3.854 4.340 -0.236 0.000 0.204 85 Q C 2.871 178.840 176.000 -0.052 0.000 0.986 85 Q CA 2.864 58.538 55.803 -0.216 0.000 0.843 85 Q CB -0.413 28.160 28.738 -0.275 0.000 0.904 85 Q HN -0.428 7.612 8.270 -0.360 0.014 0.420 86 F N 0.858 120.734 119.950 -0.124 0.000 2.065 86 F HA -0.432 4.055 4.527 -0.067 0.000 0.298 86 F C 1.034 176.793 175.800 -0.067 0.000 1.112 86 F CA 2.566 60.520 58.000 -0.077 0.000 1.212 86 F CB -0.007 38.956 39.000 -0.061 0.000 0.975 86 F HN -0.773 7.604 8.300 0.129 0.000 0.476 87 E N -4.427 115.958 120.200 0.309 0.000 2.164 87 E HA -0.434 4.077 4.350 0.267 0.000 0.206 87 E C 1.195 177.840 176.600 0.075 0.000 1.032 87 E CA 2.711 59.221 56.400 0.184 0.000 0.832 87 E CB 0.038 29.779 29.700 0.069 0.000 0.742 87 E HN -0.681 7.825 8.360 0.242 0.000 0.460 88 R N -0.980 119.522 120.500 0.004 0.000 2.666 88 R HA 0.169 4.492 4.340 -0.028 0.000 0.275 88 R C -1.649 174.596 176.300 -0.091 0.000 1.266 88 R CA -1.278 54.798 56.100 -0.040 0.000 1.401 88 R CB -0.811 29.463 30.300 -0.043 0.000 1.145 88 R HN -0.666 7.501 8.270 -0.001 0.102 0.581 89 S N 0.900 116.522 115.700 -0.130 0.000 2.575 89 S HA 0.061 4.440 4.470 -0.151 0.000 0.278 89 S C 0.396 174.902 174.600 -0.155 0.000 1.139 89 S CA -0.688 57.398 58.200 -0.190 0.000 0.954 89 S CB 2.175 65.157 63.200 -0.364 0.000 1.054 89 S HN -0.541 7.706 8.310 -0.105 0.000 0.483 90 G N 3.961 112.690 108.800 -0.119 0.000 2.352 90 G HA2 -0.217 3.699 3.960 -0.073 0.000 0.283 90 G HA3 -0.217 3.684 3.960 -0.098 0.000 0.283 90 G C -0.698 174.162 174.900 -0.067 0.000 0.946 90 G CA -0.447 44.599 45.100 -0.089 0.000 1.317 90 G HN 0.477 8.699 8.290 -0.113 0.000 0.478 91 P HA -0.032 4.369 4.420 -0.033 0.000 0.239 91 P C -0.809 176.475 177.300 -0.028 0.000 1.184 91 P CA 0.524 63.603 63.100 -0.036 0.000 0.760 91 P CB 0.590 32.271 31.700 -0.031 0.000 0.884 92 S N -3.379 112.302 115.700 -0.031 0.000 3.056 92 S HA 0.064 4.523 4.470 -0.019 0.000 0.255 92 S C 0.423 175.008 174.600 -0.025 0.000 1.079 92 S CA 0.160 58.346 58.200 -0.024 0.000 0.810 92 S CB 0.972 64.159 63.200 -0.022 0.000 0.810 92 S HN -0.365 7.836 8.310 -0.038 0.087 0.477 93 S N 3.902 119.583 115.700 -0.031 0.000 2.489 93 S HA 0.125 4.581 4.470 -0.024 0.000 0.277 93 S C -0.305 174.273 174.600 -0.036 0.000 1.230 93 S CA 0.147 58.328 58.200 -0.031 0.000 1.053 93 S CB 0.452 63.631 63.200 -0.034 0.000 0.955 93 S HN -0.268 8.020 8.310 -0.037 0.000 0.488 94 G N 0.000 108.784 108.800 -0.026 0.000 5.446 94 G HA2 0.000 nan 3.960 nan 0.000 0.244 94 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 94 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 94 G HN 0.000 8.278 8.290 -0.021 0.000 0.925