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 2dai_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDAV ELFKKANAML DEDEDERVDE AALRQLTEMG FPENRATKAL DATA SEQUENCE QLNHMSVPQA MEWLIEHAED PTIDTPLSGP SSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.624 116.325 115.700 0.002 0.000 2.626 2 S HA 0.721 5.192 4.470 0.002 0.000 0.275 2 S C -0.756 173.846 174.600 0.002 0.000 1.175 2 S CA -0.341 57.860 58.200 0.002 0.000 0.982 2 S CB 1.657 64.858 63.200 0.002 0.000 1.093 2 S HN 0.932 9.243 8.310 0.002 0.000 0.472 3 S N 1.118 116.819 115.700 0.002 0.000 2.688 3 S HA 0.186 4.658 4.470 0.003 0.000 0.266 3 S C -1.135 173.466 174.600 0.002 0.000 1.061 3 S CA 0.130 58.332 58.200 0.002 0.000 0.844 3 S CB 0.745 63.947 63.200 0.003 0.000 1.103 3 S HN 0.096 8.408 8.310 0.002 0.000 0.471 4 G N 1.286 110.087 108.800 0.003 0.000 2.711 4 G HA2 0.030 3.991 3.960 0.002 0.000 0.186 4 G HA3 0.030 3.992 3.960 0.003 0.000 0.186 4 G C -0.722 174.179 174.900 0.002 0.000 1.635 4 G CA 0.347 45.449 45.100 0.002 0.000 1.065 4 G HN 0.164 8.456 8.290 0.003 0.000 0.545 5 S N -3.804 111.898 115.700 0.002 0.000 5.361 5 S HA -0.068 4.403 4.470 0.002 0.000 0.140 5 S C -0.728 173.873 174.600 0.002 0.000 1.100 5 S CA 0.461 58.662 58.200 0.002 0.000 1.373 5 S CB -0.046 63.155 63.200 0.002 0.000 1.803 5 S HN 0.188 8.499 8.310 0.002 0.000 0.495 6 S N 4.804 120.505 115.700 0.002 0.000 2.503 6 S HA 0.051 4.521 4.470 0.001 0.000 0.317 6 S C 0.827 175.428 174.600 0.002 0.000 1.162 6 S CA 0.528 58.729 58.200 0.001 0.000 1.124 6 S CB -1.031 62.169 63.200 0.001 0.000 1.207 6 S HN -0.006 8.305 8.310 0.002 0.000 0.538 7 G N 5.790 114.592 108.800 0.002 0.000 2.801 7 G HA2 -0.345 3.617 3.960 0.003 0.000 0.244 7 G HA3 -0.345 3.617 3.960 0.002 0.000 0.244 7 G C -1.838 173.064 174.900 0.003 0.000 1.385 7 G CA -0.172 44.929 45.100 0.003 0.000 0.894 7 G HN -0.093 8.198 8.290 0.002 0.000 0.562 8 D N -2.328 118.074 120.400 0.004 0.000 2.151 8 D HA -0.095 4.548 4.640 0.005 0.000 0.260 8 D C -1.109 175.195 176.300 0.007 0.000 1.358 8 D CA 0.156 54.159 54.000 0.005 0.000 1.309 8 D CB 1.170 41.973 40.800 0.006 0.000 2.149 8 D HN 0.137 8.510 8.370 0.004 0.000 0.379 9 A N -0.113 122.711 122.820 0.008 0.000 2.583 9 A HA 0.207 4.533 4.320 0.009 0.000 0.292 9 A C -2.255 175.335 177.584 0.010 0.000 1.045 9 A CA 0.188 52.231 52.037 0.010 0.000 0.672 9 A CB 1.435 20.443 19.000 0.012 0.000 1.283 9 A HN -0.328 7.826 8.150 0.007 0.000 0.419 10 V N -1.004 118.917 119.914 0.012 0.000 4.877 10 V HA 0.123 4.252 4.120 0.014 0.000 0.465 10 V C -1.824 174.279 176.094 0.015 0.000 1.436 10 V CA 1.175 63.482 62.300 0.012 0.000 2.375 10 V CB -0.212 31.616 31.823 0.008 0.000 0.492 10 V HN 0.170 8.368 8.190 0.013 0.000 0.500 11 E N 4.248 124.463 120.200 0.024 0.000 2.400 11 E HA 0.240 4.609 4.350 0.032 0.000 0.285 11 E C -2.244 174.390 176.600 0.056 0.000 1.005 11 E CA 0.200 56.621 56.400 0.034 0.000 0.816 11 E CB 1.765 31.479 29.700 0.023 0.000 1.220 11 E HN -0.096 8.279 8.360 0.026 0.000 0.426 12 L N 4.583 125.858 121.223 0.087 0.000 2.526 12 L HA 0.595 4.997 4.340 0.103 0.000 0.263 12 L C -2.071 174.931 176.870 0.220 0.000 0.943 12 L CA -0.442 54.465 54.840 0.113 0.000 0.859 12 L CB 1.961 44.063 42.059 0.071 0.000 1.313 12 L HN 0.525 8.809 8.230 0.090 0.000 0.406 13 F N 5.254 125.207 119.950 0.005 0.000 2.773 13 F HA 0.599 5.129 4.527 0.006 0.000 0.314 13 F C -1.853 173.950 175.800 0.005 0.000 1.160 13 F CA -0.303 57.700 58.000 0.005 0.000 0.920 13 F CB 2.318 41.321 39.000 0.005 0.000 1.323 13 F HN 0.352 8.762 8.300 0.184 0.000 0.457 14 K N 2.047 121.852 120.400 -0.992 0.000 2.598 14 K HA 0.303 4.404 4.320 -0.365 0.000 0.271 14 K C -2.624 173.473 176.600 -0.839 0.000 0.947 14 K CA -0.994 54.915 56.287 -0.630 0.000 0.854 14 K CB 3.212 35.536 32.500 -0.293 0.000 1.401 14 K HN 0.282 7.212 8.250 -2.200 0.000 0.415 15 K N 1.145 121.298 120.400 -0.411 0.000 2.865 15 K HA 0.171 4.323 4.320 -0.279 0.000 0.215 15 K C -1.723 174.810 176.600 -0.112 0.000 1.120 15 K CA -0.137 56.001 56.287 -0.249 0.000 1.037 15 K CB 1.052 33.480 32.500 -0.119 0.000 1.233 15 K HN 0.237 8.338 8.250 -0.248 0.000 0.577 16 A N 2.303 125.060 122.820 -0.105 0.000 2.309 16 A HA 0.144 4.435 4.320 -0.048 0.000 0.290 16 A C -0.426 177.135 177.584 -0.038 0.000 1.206 16 A CA -0.079 51.922 52.037 -0.060 0.000 0.850 16 A CB 0.307 19.272 19.000 -0.058 0.000 1.118 16 A HN 0.132 8.203 8.150 -0.131 0.000 0.523 17 N N 0.958 119.645 118.700 -0.022 0.000 2.497 17 N HA -0.373 4.363 4.740 -0.005 0.000 0.289 17 N C -1.834 173.672 175.510 -0.006 0.000 1.565 17 N CA 0.827 53.871 53.050 -0.011 0.000 0.887 17 N CB -0.521 37.960 38.487 -0.011 0.000 0.952 17 N HN 0.392 8.761 8.380 -0.019 0.000 0.465 18 A N 1.204 124.026 122.820 0.004 0.000 2.771 18 A HA 0.164 4.491 4.320 0.011 0.000 0.301 18 A C -1.696 175.900 177.584 0.019 0.000 1.194 18 A CA -0.110 51.935 52.037 0.014 0.000 0.837 18 A CB 0.688 19.700 19.000 0.021 0.000 1.438 18 A HN 0.080 8.234 8.150 0.006 0.000 0.436 19 M N 3.438 123.048 119.600 0.016 0.000 2.413 19 M HA 0.799 5.291 4.480 0.020 0.000 0.287 19 M C -2.102 174.206 176.300 0.014 0.000 1.186 19 M CA -0.141 55.168 55.300 0.016 0.000 0.927 19 M CB 1.673 34.281 32.600 0.013 0.000 1.715 19 M HN 0.240 8.537 8.290 0.013 0.000 0.478 20 L N 1.210 122.442 121.223 0.015 0.000 3.054 20 L HA 0.683 5.030 4.340 0.010 0.000 0.223 20 L C -1.667 175.209 176.870 0.010 0.000 1.669 20 L CA -0.289 54.558 54.840 0.012 0.000 2.378 20 L CB 1.683 43.751 42.059 0.014 0.000 2.242 20 L HN 0.444 8.684 8.230 0.017 0.000 0.692 21 D N -1.067 119.339 120.400 0.010 0.000 2.836 21 D HA 0.140 4.785 4.640 0.007 0.000 0.215 21 D C -1.693 174.611 176.300 0.006 0.000 1.255 21 D CA -0.127 53.877 54.000 0.006 0.000 0.822 21 D CB 1.624 42.426 40.800 0.003 0.000 1.656 21 D HN -0.252 8.125 8.370 0.012 0.000 0.511 22 E N 3.276 123.479 120.200 0.004 0.000 2.222 22 E HA 0.196 4.550 4.350 0.007 0.000 0.272 22 E C -1.772 174.820 176.600 -0.013 0.000 0.982 22 E CA -0.875 55.526 56.400 0.002 0.000 0.842 22 E CB 1.545 31.250 29.700 0.009 0.000 1.144 22 E HN 0.045 8.407 8.360 0.003 0.000 0.397 23 D N 1.039 121.425 120.400 -0.022 0.000 2.575 23 D HA 0.129 4.750 4.640 -0.032 0.000 0.250 23 D C -1.548 174.715 176.300 -0.061 0.000 1.279 23 D CA 0.628 54.607 54.000 -0.035 0.000 0.925 23 D CB 1.518 42.301 40.800 -0.029 0.000 1.261 23 D HN 0.131 8.490 8.370 -0.018 0.000 0.567 24 E N 3.963 124.118 120.200 -0.074 0.000 2.227 24 E HA 0.122 4.392 4.350 -0.133 0.000 0.268 24 E C -0.450 176.099 176.600 -0.084 0.000 0.907 24 E CA -0.195 56.139 56.400 -0.110 0.000 0.786 24 E CB 1.616 31.232 29.700 -0.140 0.000 1.191 24 E HN 0.005 8.329 8.360 -0.060 0.000 0.411 25 D N 1.113 121.458 120.400 -0.091 0.000 9.601 25 D HA -0.329 4.269 4.640 -0.069 0.000 0.351 25 D C -1.259 175.009 176.300 -0.053 0.000 2.917 25 D CA 1.282 55.242 54.000 -0.067 0.000 2.218 25 D CB 0.232 40.999 40.800 -0.056 0.000 1.166 25 D HN 0.020 8.321 8.370 -0.115 0.000 1.105 26 E N -2.021 118.154 120.200 -0.043 0.000 9.124 26 E HA -0.398 3.933 4.350 -0.030 0.000 0.465 26 E C -0.057 176.521 176.600 -0.037 0.000 1.360 26 E CA 0.635 57.015 56.400 -0.035 0.000 2.361 26 E CB 0.355 30.037 29.700 -0.031 0.000 1.026 26 E HN 0.187 8.523 8.360 -0.040 0.000 0.374 27 R N -0.186 120.296 120.500 -0.031 0.000 2.829 27 R HA -0.231 4.090 4.340 -0.032 0.000 0.267 27 R C -0.108 176.170 176.300 -0.036 0.000 0.985 27 R CA 0.544 56.626 56.100 -0.031 0.000 1.128 27 R CB 0.607 30.893 30.300 -0.024 0.000 1.010 27 R HN 0.184 8.439 8.270 -0.026 0.000 0.449 28 V N -1.475 118.416 119.914 -0.039 0.000 3.566 28 V HA -0.183 3.905 4.120 -0.052 0.000 0.301 28 V C 0.089 176.162 176.094 -0.035 0.000 1.105 28 V CA 0.204 62.477 62.300 -0.045 0.000 1.142 28 V CB 0.616 32.407 31.823 -0.053 0.000 1.107 28 V HN -0.101 8.067 8.190 -0.037 0.000 0.481 29 D N -0.574 119.805 120.400 -0.035 0.000 2.225 29 D HA 0.038 4.664 4.640 -0.022 0.000 0.248 29 D C 0.612 176.900 176.300 -0.019 0.000 1.096 29 D CA 0.067 54.052 54.000 -0.025 0.000 0.863 29 D CB 1.653 42.439 40.800 -0.023 0.000 1.156 29 D HN 0.002 8.346 8.370 -0.043 0.000 0.450 30 E N 7.444 127.636 120.200 -0.013 0.000 2.102 30 E HA -0.276 4.070 4.350 -0.007 0.000 0.190 30 E C 1.320 177.919 176.600 -0.001 0.000 0.971 30 E CA 2.517 58.913 56.400 -0.007 0.000 0.821 30 E CB -0.335 29.362 29.700 -0.005 0.000 0.777 30 E HN 0.512 8.865 8.360 -0.012 0.000 0.460 31 A N -0.360 122.459 122.820 -0.002 0.000 1.927 31 A HA -0.253 4.070 4.320 0.005 0.000 0.220 31 A C 2.065 179.652 177.584 0.006 0.000 1.185 31 A CA 2.917 54.956 52.037 0.003 0.000 0.639 31 A CB -1.140 17.861 19.000 0.001 0.000 0.820 31 A HN 0.405 8.552 8.150 -0.004 0.000 0.451 32 A N -2.178 120.643 122.820 0.002 0.000 1.854 32 A HA -0.181 4.146 4.320 0.012 0.000 0.214 32 A C 1.667 179.257 177.584 0.011 0.000 1.192 32 A CA 2.415 54.455 52.037 0.005 0.000 0.611 32 A CB -0.658 18.338 19.000 -0.006 0.000 0.832 32 A HN -0.682 7.627 8.150 -0.004 -0.161 0.442 33 L N -0.347 120.878 121.223 0.002 0.000 2.021 33 L HA -0.442 3.903 4.340 0.008 0.000 0.215 33 L C 1.699 178.587 176.870 0.030 0.000 1.074 33 L CA 3.173 58.019 54.840 0.010 0.000 0.760 33 L CB -0.390 41.669 42.059 -0.001 0.000 0.889 33 L HN -0.643 7.583 8.230 -0.006 0.000 0.433 34 R N -1.779 118.734 120.500 0.022 0.000 2.112 34 R HA -0.393 3.962 4.340 0.026 0.000 0.242 34 R C 2.611 178.933 176.300 0.037 0.000 1.137 34 R CA 3.675 59.791 56.100 0.026 0.000 0.944 34 R CB -0.747 29.563 30.300 0.017 0.000 0.857 34 R HN 0.637 8.806 8.270 0.014 0.110 0.435 35 Q N -1.559 118.264 119.800 0.038 0.000 2.045 35 Q HA -0.367 3.996 4.340 0.040 0.000 0.206 35 Q C 2.685 178.734 176.000 0.082 0.000 0.991 35 Q CA 3.044 58.877 55.803 0.050 0.000 0.851 35 Q CB -0.407 28.360 28.738 0.047 0.000 0.911 35 Q HN -0.576 7.636 8.270 0.031 0.076 0.418 36 L N -1.317 119.971 121.223 0.108 0.000 1.961 36 L HA -0.382 4.128 4.340 0.283 0.000 0.210 36 L C 2.756 179.740 176.870 0.190 0.000 1.072 36 L CA 3.140 58.106 54.840 0.209 0.000 0.749 36 L CB -0.280 41.888 42.059 0.182 0.000 0.889 36 L HN -0.316 7.962 8.230 0.080 0.000 0.432 37 T N -3.906 110.724 114.554 0.127 0.000 2.848 37 T HA -0.421 4.228 4.350 0.117 -0.229 0.269 37 T C 1.873 176.601 174.700 0.047 0.000 1.081 37 T CA 2.797 64.951 62.100 0.089 0.000 1.125 37 T CB -0.317 68.587 68.868 0.060 0.000 0.848 37 T HN 0.424 8.620 8.240 0.101 0.105 0.503 38 E N -0.474 119.752 120.200 0.042 0.000 2.170 38 E HA -0.123 4.232 4.350 0.008 0.000 0.191 38 E C 0.930 177.524 176.600 -0.010 0.000 0.981 38 E CA 1.419 57.829 56.400 0.015 0.000 0.830 38 E CB -0.146 29.566 29.700 0.019 0.000 0.775 38 E HN 0.178 8.323 8.360 0.058 0.251 0.470 39 M N -2.159 117.437 119.600 -0.006 0.000 2.074 39 M HA -0.143 4.303 4.480 -0.056 0.000 0.259 39 M C 1.259 177.435 176.300 -0.207 0.000 1.079 39 M CA 2.006 57.258 55.300 -0.081 0.000 1.119 39 M CB 1.322 33.898 32.600 -0.039 0.000 1.297 39 M HN -0.065 8.112 8.290 0.047 0.141 0.416 40 G N -4.759 103.834 108.800 -0.346 0.000 4.445 40 G HA2 -0.040 3.801 3.960 -0.198 0.000 0.228 40 G HA3 -0.040 3.660 3.960 -0.433 0.000 0.228 40 G C -1.622 172.962 174.900 -0.526 0.000 2.381 40 G CA 0.159 45.021 45.100 -0.396 0.000 0.984 40 G HN -0.591 7.517 8.290 -0.302 0.000 0.427 41 F N -0.135 119.835 119.950 0.033 0.000 2.588 41 F HA 0.465 5.020 4.527 0.047 0.000 0.314 41 F C -2.228 173.593 175.800 0.034 0.000 1.069 41 F CA -3.686 54.339 58.000 0.042 0.000 0.931 41 F CB 1.929 40.961 39.000 0.053 0.000 1.260 41 F HN -0.631 7.689 8.300 0.033 0.000 0.465 42 P HA 0.243 4.730 4.420 0.111 0.000 0.276 42 P C -0.024 177.343 177.300 0.111 0.000 1.230 42 P CA -0.329 62.856 63.100 0.142 0.000 0.776 42 P CB 1.038 32.811 31.700 0.121 0.000 0.888 43 E N 3.851 124.095 120.200 0.072 0.000 2.065 43 E HA -0.549 3.829 4.350 0.047 0.000 0.201 43 E C 1.436 178.049 176.600 0.023 0.000 1.016 43 E CA 4.943 61.368 56.400 0.043 0.000 0.818 43 E CB -0.080 29.637 29.700 0.029 0.000 0.749 43 E HN 0.699 9.098 8.360 0.064 0.000 0.453 44 N N -1.063 117.654 118.700 0.028 0.000 2.023 44 N HA -0.332 4.409 4.740 0.003 0.000 0.200 44 N C 2.061 177.572 175.510 0.002 0.000 1.048 44 N CA 3.328 56.388 53.050 0.017 0.000 0.872 44 N CB -1.459 37.048 38.487 0.034 0.000 1.070 44 N HN 0.233 8.636 8.380 0.037 0.000 0.441 45 R N 0.866 121.389 120.500 0.037 0.000 2.113 45 R HA -0.457 3.913 4.340 0.050 0.000 0.231 45 R C 2.256 178.506 176.300 -0.083 0.000 1.129 45 R CA 3.359 59.481 56.100 0.036 0.000 0.915 45 R CB -0.395 29.977 30.300 0.121 0.000 0.837 45 R HN -0.024 8.286 8.270 0.067 0.000 0.430 46 A N -1.284 121.510 122.820 -0.045 0.000 1.909 46 A HA -0.492 3.734 4.320 -0.156 0.000 0.221 46 A C 2.073 179.567 177.584 -0.149 0.000 1.223 46 A CA 3.497 55.479 52.037 -0.091 0.000 0.658 46 A CB -1.141 17.869 19.000 0.015 0.000 0.831 46 A HN 0.553 8.722 8.150 0.032 0.000 0.462 47 T N 1.409 115.903 114.554 -0.100 0.000 2.622 47 T HA -0.438 3.851 4.350 -0.102 0.000 0.266 47 T C 1.840 176.430 174.700 -0.183 0.000 1.047 47 T CA 4.741 66.775 62.100 -0.110 0.000 1.159 47 T CB -0.593 68.237 68.868 -0.063 0.000 0.863 47 T HN 0.547 8.634 8.240 -0.054 0.120 0.422 48 K N 1.445 121.729 120.400 -0.193 0.000 1.987 48 K HA -0.448 3.755 4.320 -0.194 0.000 0.216 48 K C 2.106 178.389 176.600 -0.528 0.000 1.051 48 K CA 3.433 59.564 56.287 -0.261 0.000 0.942 48 K CB -0.027 32.374 32.500 -0.165 0.000 0.722 48 K HN 0.287 8.343 8.250 -0.135 0.113 0.444 49 A N -0.693 121.624 122.820 -0.838 0.000 1.884 49 A HA -0.328 2.460 4.320 -2.554 0.000 0.219 49 A C 2.392 179.468 177.584 -0.846 0.000 1.197 49 A CA 2.927 54.054 52.037 -1.517 0.000 0.637 49 A CB -0.903 17.309 19.000 -1.314 0.000 0.827 49 A HN 0.475 8.123 8.150 -0.638 0.119 0.450 50 L N -1.398 119.540 121.223 -0.474 0.000 1.978 50 L HA -0.554 3.636 4.340 -0.250 0.000 0.218 50 L C 3.040 179.767 176.870 -0.238 0.000 1.075 50 L CA 3.293 57.966 54.840 -0.278 0.000 0.767 50 L CB -0.453 41.503 42.059 -0.171 0.000 0.890 50 L HN 0.533 8.395 8.230 -0.404 0.126 0.434 51 Q N -3.299 116.364 119.800 -0.229 0.000 2.197 51 Q HA -0.307 3.968 4.340 -0.108 0.000 0.207 51 Q C 2.813 178.727 176.000 -0.143 0.000 0.984 51 Q CA 2.949 58.658 55.803 -0.157 0.000 0.869 51 Q CB -0.252 28.401 28.738 -0.142 0.000 0.906 51 Q HN 0.207 8.331 8.270 -0.243 0.000 0.426 52 L N -3.140 117.902 121.223 -0.302 0.000 2.341 52 L HA -0.070 4.199 4.340 -0.119 0.000 0.214 52 L C 1.199 177.930 176.870 -0.231 0.000 1.115 52 L CA 1.586 56.256 54.840 -0.285 0.000 0.820 52 L CB 0.194 41.946 42.059 -0.512 0.000 0.944 52 L HN -0.177 7.623 8.230 -0.470 0.148 0.452 53 N N -2.103 116.434 118.700 -0.271 0.000 2.453 53 N HA 0.173 4.807 4.740 -0.177 0.000 0.270 53 N C -1.300 174.196 175.510 -0.023 0.000 1.195 53 N CA -0.293 52.653 53.050 -0.173 0.000 0.902 53 N CB -0.333 38.038 38.487 -0.193 0.000 1.186 53 N HN 0.070 7.975 8.380 -0.340 0.271 0.510 54 H N -3.250 115.751 119.070 -0.116 0.000 2.529 54 H HA -0.416 4.091 4.556 -0.081 0.000 0.319 54 H C -1.124 174.156 175.328 -0.079 0.000 1.072 54 H CA 0.853 56.852 56.048 -0.081 0.000 1.126 54 H CB -2.472 27.260 29.762 -0.051 0.000 1.474 54 H HN -0.338 7.999 8.280 0.221 0.076 0.406 55 M N -4.996 114.603 119.600 -0.001 0.000 2.399 55 M HA -0.448 4.019 4.480 -0.074 -0.032 0.191 55 M C -1.758 174.531 176.300 -0.018 0.000 0.732 55 M CA 1.050 56.328 55.300 -0.036 0.000 0.512 55 M CB -0.871 31.709 32.600 -0.033 0.000 1.191 55 M HN 0.598 8.717 8.290 -0.041 0.146 0.894 56 S N -1.493 114.188 115.700 -0.031 0.000 2.475 56 S HA 0.192 4.663 4.470 0.002 0.000 0.298 56 S C 0.370 174.960 174.600 -0.017 0.000 1.119 56 S CA -1.430 56.762 58.200 -0.014 0.000 1.085 56 S CB 1.605 64.799 63.200 -0.010 0.000 1.028 56 S HN -0.594 7.677 8.310 -0.065 0.000 0.489 57 V N 6.905 126.822 119.914 0.006 0.000 2.346 57 V HA -0.068 4.062 4.120 0.016 0.000 0.244 57 V C -0.477 175.640 176.094 0.038 0.000 1.037 57 V CA 4.018 66.332 62.300 0.022 0.000 1.029 57 V CB -1.902 29.939 31.823 0.030 0.000 0.663 57 V HN 0.740 8.938 8.190 0.012 0.000 0.454 58 P HA -0.099 4.360 4.420 0.065 0.000 0.213 58 P C 1.328 178.656 177.300 0.046 0.000 1.176 58 P CA 2.278 65.409 63.100 0.051 0.000 0.894 58 P CB -0.654 31.077 31.700 0.051 0.000 0.771 59 Q N -0.993 118.825 119.800 0.031 0.000 2.047 59 Q HA -0.400 3.965 4.340 0.041 0.000 0.211 59 Q C 2.057 178.079 176.000 0.037 0.000 1.005 59 Q CA 3.283 59.103 55.803 0.028 0.000 0.866 59 Q CB -0.993 27.746 28.738 0.001 0.000 0.938 59 Q HN 0.242 8.527 8.270 0.025 0.000 0.414 60 A N -0.144 122.669 122.820 -0.012 0.000 1.896 60 A HA -0.382 4.064 4.320 -0.082 -0.175 0.220 60 A C 2.097 179.681 177.584 -0.001 0.000 1.206 60 A CA 3.217 55.222 52.037 -0.053 0.000 0.647 60 A CB -1.263 17.664 19.000 -0.121 0.000 0.828 60 A HN -0.455 7.677 8.150 -0.030 0.000 0.455 61 M N -1.372 118.229 119.600 0.003 0.000 2.204 61 M HA -0.506 3.928 4.480 -0.077 0.000 0.255 61 M C 2.185 178.510 176.300 0.042 0.000 1.073 61 M CA 3.948 59.265 55.300 0.028 0.000 1.084 61 M CB -0.550 32.127 32.600 0.130 0.000 1.289 61 M HN -0.542 7.707 8.290 0.023 0.055 0.419 62 E N -1.545 118.704 120.200 0.082 0.000 2.038 62 E HA -0.396 4.001 4.350 0.079 0.000 0.195 62 E C 1.813 178.480 176.600 0.112 0.000 1.000 62 E CA 3.556 60.009 56.400 0.088 0.000 0.803 62 E CB -0.406 29.343 29.700 0.081 0.000 0.750 62 E HN -0.437 7.972 8.360 0.080 0.000 0.448 63 W N 1.499 122.758 121.300 -0.067 0.000 2.325 63 W HA -0.345 4.365 4.660 0.084 0.000 0.299 63 W C 2.446 178.896 176.519 -0.114 0.000 1.215 63 W CA 3.897 61.188 57.345 -0.089 0.000 1.244 63 W CB -0.002 29.304 29.460 -0.256 0.000 1.140 63 W HN -0.112 8.158 8.180 0.247 0.058 0.523 64 L N -2.523 118.831 121.223 0.218 0.000 2.141 64 L HA -0.500 3.931 4.340 0.153 0.000 0.209 64 L C 2.407 179.221 176.870 -0.093 0.000 1.094 64 L CA 2.920 57.728 54.840 -0.053 0.000 0.763 64 L CB -0.100 41.522 42.059 -0.728 0.000 0.908 64 L HN 0.717 8.821 8.230 0.146 0.213 0.437 65 I N -1.366 119.194 120.570 -0.017 0.000 2.193 65 I HA -0.553 3.679 4.170 0.104 0.000 0.240 65 I C 1.784 177.888 176.117 -0.022 0.000 1.084 65 I CA 4.181 65.509 61.300 0.045 0.000 1.365 65 I CB -0.285 37.765 38.000 0.084 0.000 1.064 65 I HN 0.055 8.039 8.210 0.005 0.229 0.410 66 E N -1.987 118.180 120.200 -0.055 0.000 2.051 66 E HA -0.393 3.893 4.350 -0.108 0.000 0.192 66 E C 2.761 179.201 176.600 -0.266 0.000 0.991 66 E CA 3.132 59.452 56.400 -0.134 0.000 0.799 66 E CB 0.361 29.986 29.700 -0.123 0.000 0.748 66 E HN 0.319 8.546 8.360 -0.021 0.120 0.449 67 H N -1.564 117.172 119.070 -0.557 0.000 2.547 67 H HA -0.003 4.380 4.556 -0.539 -0.151 0.272 67 H C 1.302 176.427 175.328 -0.337 0.000 0.989 67 H CA 1.267 56.916 56.048 -0.665 0.000 1.214 67 H CB 0.065 28.913 29.762 -1.524 0.000 1.389 67 H HN 0.471 8.484 8.280 -0.236 0.126 0.577 68 A N -1.495 121.265 122.820 -0.099 0.000 2.009 68 A HA -0.285 4.062 4.320 0.042 -0.002 0.222 68 A C 0.300 177.874 177.584 -0.017 0.000 1.175 68 A CA 2.291 54.326 52.037 -0.003 0.000 0.651 68 A CB -0.217 18.811 19.000 0.047 0.000 0.815 68 A HN -0.649 7.256 8.150 -0.102 0.184 0.459 69 E N -3.541 116.617 120.200 -0.071 0.000 3.659 69 E HA 0.140 4.470 4.350 -0.033 0.000 0.217 69 E C -1.181 175.356 176.600 -0.105 0.000 1.141 69 E CA -1.207 55.154 56.400 -0.065 0.000 1.340 69 E CB -0.110 29.556 29.700 -0.057 0.000 1.295 69 E HN -0.670 7.595 8.360 -0.116 0.025 0.434 70 D N 1.153 121.491 120.400 -0.104 0.000 2.350 70 D HA 0.302 4.854 4.640 -0.147 0.000 0.245 70 D C -0.756 175.518 176.300 -0.042 0.000 1.036 70 D CA -3.566 50.362 54.000 -0.120 0.000 0.848 70 D CB 3.728 44.419 40.800 -0.181 0.000 1.307 70 D HN -0.353 7.974 8.370 -0.070 0.000 0.469 71 P HA 0.013 4.432 4.420 -0.001 0.000 0.215 71 P C 1.279 178.592 177.300 0.021 0.000 1.160 71 P CA 1.767 64.864 63.100 -0.006 0.000 0.869 71 P CB 0.640 32.332 31.700 -0.013 0.000 0.782 72 T N 0.165 114.737 114.554 0.029 0.000 2.680 72 T HA -0.357 4.024 4.350 0.052 0.000 0.268 72 T C 1.700 176.455 174.700 0.093 0.000 1.033 72 T CA 2.780 64.918 62.100 0.064 0.000 1.152 72 T CB -1.184 67.735 68.868 0.085 0.000 0.859 72 T HN 0.268 8.514 8.240 0.010 0.000 0.452 73 I N 0.054 120.691 120.570 0.113 0.000 2.290 73 I HA -0.332 3.964 4.170 0.211 0.000 0.253 73 I C 0.070 176.247 176.117 0.101 0.000 1.112 73 I CA 1.876 63.264 61.300 0.146 0.000 1.377 73 I CB 0.358 38.439 38.000 0.135 0.000 1.060 73 I HN -0.384 7.882 8.210 0.091 -0.002 0.428 74 D N -1.254 119.188 120.400 0.068 0.000 6.013 74 D HA -0.288 4.420 4.640 0.041 -0.044 0.242 74 D C -1.720 174.612 176.300 0.054 0.000 1.609 74 D CA 1.665 55.696 54.000 0.053 0.000 1.473 74 D CB -0.223 40.608 40.800 0.051 0.000 0.711 74 D HN 0.205 8.456 8.370 0.057 0.153 0.388 75 T N 6.844 121.424 114.554 0.043 0.000 2.909 75 T HA 0.347 4.727 4.350 0.049 0.000 0.299 75 T C -1.900 172.820 174.700 0.033 0.000 1.073 75 T CA -2.792 59.334 62.100 0.044 0.000 0.999 75 T CB 1.417 70.314 68.868 0.047 0.000 1.098 75 T HN -0.006 8.256 8.240 0.036 0.000 0.477 76 P HA 0.155 4.589 4.420 0.023 0.000 0.279 76 P C -0.664 176.649 177.300 0.022 0.000 1.282 76 P CA -0.700 62.416 63.100 0.025 0.000 0.788 76 P CB 0.435 32.150 31.700 0.025 0.000 1.139 77 L N -1.831 119.403 121.223 0.018 0.000 2.469 77 L HA 0.131 4.480 4.340 0.016 0.000 0.253 77 L C 0.292 177.171 176.870 0.015 0.000 1.143 77 L CA 0.063 54.913 54.840 0.015 0.000 0.804 77 L CB 0.519 42.585 42.059 0.012 0.000 1.214 77 L HN -0.176 8.064 8.230 0.017 0.000 0.476 78 S N 0.601 116.309 115.700 0.013 0.000 2.399 78 S HA 0.260 4.738 4.470 0.013 0.000 0.215 78 S C 0.390 174.996 174.600 0.009 0.000 1.456 78 S CA -0.518 57.690 58.200 0.012 0.000 1.199 78 S CB 0.298 63.506 63.200 0.013 0.000 1.063 78 S HN 0.048 8.365 8.310 0.012 0.000 0.476 79 G N 3.741 112.546 108.800 0.009 0.000 2.608 79 G HA2 0.225 4.189 3.960 0.007 0.000 0.212 79 G HA3 0.225 4.189 3.960 0.007 0.000 0.212 79 G C -1.323 173.581 174.900 0.006 0.000 1.572 79 G CA -0.839 44.266 45.100 0.007 0.000 1.064 79 G HN 0.100 8.396 8.290 0.010 0.000 0.556 80 P HA -0.020 4.403 4.420 0.004 0.000 0.214 80 P C -0.161 177.142 177.300 0.005 0.000 1.162 80 P CA 0.294 63.397 63.100 0.005 0.000 0.871 80 P CB 0.233 31.936 31.700 0.004 0.000 0.783 81 S N -0.866 114.837 115.700 0.005 0.000 2.563 81 S HA -0.096 4.376 4.470 0.005 0.000 0.269 81 S C -0.226 174.378 174.600 0.006 0.000 1.364 81 S CA 0.841 59.045 58.200 0.005 0.000 1.010 81 S CB 0.464 63.667 63.200 0.006 0.000 0.877 81 S HN -0.385 7.928 8.310 0.005 0.000 0.549 82 S N -1.087 114.616 115.700 0.006 0.000 3.275 82 S HA -0.279 4.194 4.470 0.005 0.000 0.385 82 S C -0.381 174.222 174.600 0.006 0.000 0.887 82 S CA 0.067 58.270 58.200 0.006 0.000 1.346 82 S CB -0.517 62.688 63.200 0.008 0.000 0.955 82 S HN 0.098 8.411 8.310 0.005 0.000 0.587 83 G N 0.000 108.802 108.800 0.004 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 83 G CA 0.000 45.102 45.100 0.003 0.000 0.502 83 G HN 0.000 8.292 8.290 0.003 0.000 0.925