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 1wqj_1_I DATA FIRST_RESID 2 DATA SEQUENCE PETLcGAELV DALQFVcGDR GFYFNKPTGY GSSSRRAPQT GIVDEccFRS DATA SEQUENCE cDLRRLEMYc AP 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.292 177.300 -0.013 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 E N -0.494 119.694 120.200 -0.019 0.000 2.423 3 E HA 0.684 5.034 4.350 0.000 0.000 0.280 3 E C -1.160 175.414 176.600 -0.042 0.000 1.030 3 E CA -0.989 55.392 56.400 -0.031 0.000 0.812 3 E CB 1.650 31.331 29.700 -0.032 0.000 1.313 3 E HN 0.052 8.412 8.360 -0.000 0.000 0.456 4 T N -0.718 113.799 114.554 -0.062 0.000 2.906 4 T HA 0.743 5.093 4.350 0.000 0.000 0.295 4 T C -0.574 174.067 174.700 -0.099 0.000 1.075 4 T CA -0.909 61.138 62.100 -0.090 0.000 1.005 4 T CB 1.068 69.859 68.868 -0.128 0.000 1.136 4 T HN 0.434 8.674 8.240 -0.000 0.000 0.498 5 L N 0.555 121.708 121.223 -0.116 0.000 2.401 5 L HA 0.744 5.084 4.340 0.000 0.000 0.266 5 L C -0.862 175.925 176.870 -0.140 0.000 0.991 5 L CA -0.809 53.962 54.840 -0.114 0.000 0.818 5 L CB 2.340 44.340 42.059 -0.097 0.000 1.321 5 L HN 0.846 9.076 8.230 -0.000 0.000 0.413 6 c N 1.224 119.748 118.600 -0.128 0.000 2.889 6 c HA 0.902 5.472 4.570 0.000 0.000 0.307 6 c C 0.913 174.962 174.090 -0.067 0.000 1.251 6 c CA 0.084 56.334 56.329 -0.131 0.000 1.593 6 c CB 1.123 43.524 42.510 -0.181 0.000 2.104 6 c HN 1.117 9.347 8.230 -0.000 0.000 0.476 7 G N 1.575 110.358 108.800 -0.028 0.000 2.566 7 G HA2 0.021 3.981 3.960 0.000 0.000 0.280 7 G HA3 0.021 3.981 3.960 0.000 0.000 0.280 7 G C 1.086 176.000 174.900 0.023 0.000 1.225 7 G CA 0.476 45.581 45.100 0.008 0.000 0.966 7 G HN 1.779 10.069 8.290 -0.000 0.000 0.560 8 A N -0.871 121.961 122.820 0.020 0.000 1.940 8 A HA 0.035 4.355 4.320 0.000 0.000 0.219 8 A C 2.168 179.749 177.584 -0.005 0.000 1.176 8 A CA 2.437 54.489 52.037 0.025 0.000 0.631 8 A CB -0.542 18.469 19.000 0.019 0.000 0.814 8 A HN 0.779 8.929 8.150 -0.000 0.000 0.446 9 E N -0.894 119.290 120.200 -0.027 0.000 2.110 9 E HA -0.183 4.167 4.350 0.000 0.000 0.193 9 E C 1.932 178.490 176.600 -0.070 0.000 0.988 9 E CA 1.166 57.535 56.400 -0.052 0.000 0.804 9 E CB -0.224 29.440 29.700 -0.060 0.000 0.745 9 E HN 0.527 8.887 8.360 -0.000 0.000 0.458 10 L N 0.659 121.839 121.223 -0.070 0.000 2.017 10 L HA -0.149 4.191 4.340 0.000 0.000 0.208 10 L C 2.187 178.964 176.870 -0.155 0.000 1.073 10 L CA 1.432 56.210 54.840 -0.102 0.000 0.745 10 L CB -0.470 41.539 42.059 -0.084 0.000 0.894 10 L HN -0.068 8.162 8.230 -0.000 0.000 0.432 11 V N 0.195 120.042 119.914 -0.111 0.000 2.343 11 V HA -0.290 3.830 4.120 0.000 0.000 0.247 11 V C 2.323 178.324 176.094 -0.155 0.000 1.051 11 V CA 1.930 64.120 62.300 -0.183 0.000 1.036 11 V CB -0.888 30.953 31.823 0.030 0.000 0.654 11 V HN 0.461 8.651 8.190 -0.000 0.000 0.451 12 D N 0.604 120.963 120.400 -0.069 0.000 2.123 12 D HA -0.161 4.479 4.640 0.000 0.000 0.196 12 D C 2.226 178.503 176.300 -0.038 0.000 0.992 12 D CA 1.766 55.742 54.000 -0.039 0.000 0.833 12 D CB -0.359 40.417 40.800 -0.039 0.000 0.954 12 D HN 0.467 8.837 8.370 -0.000 0.000 0.455 13 A N 0.637 123.414 122.820 -0.072 0.000 1.898 13 A HA -0.094 4.226 4.320 0.000 0.000 0.216 13 A C 2.416 180.003 177.584 0.005 0.000 1.181 13 A CA 0.768 52.794 52.037 -0.019 0.000 0.620 13 A CB -0.782 18.184 19.000 -0.058 0.000 0.819 13 A HN 0.188 8.338 8.150 -0.000 0.000 0.442 14 L N -0.638 120.475 121.223 -0.184 0.000 2.046 14 L HA -0.268 4.072 4.340 0.000 0.000 0.208 14 L C 2.929 179.675 176.870 -0.207 0.000 1.077 14 L CA 1.580 56.227 54.840 -0.322 0.000 0.747 14 L CB -0.448 41.117 42.059 -0.824 0.000 0.896 14 L HN 0.508 8.738 8.230 -0.000 0.000 0.432 15 Q N -1.051 118.668 119.800 -0.136 0.000 2.119 15 Q HA -0.235 4.105 4.340 0.000 0.000 0.201 15 Q C 2.137 178.183 176.000 0.078 0.000 0.972 15 Q CA 1.675 57.493 55.803 0.025 0.000 0.847 15 Q CB -0.218 28.562 28.738 0.071 0.000 0.903 15 Q HN 0.487 8.757 8.270 -0.000 0.000 0.433 16 F N 0.620 120.538 119.950 -0.053 0.000 2.216 16 F HA -0.168 4.358 4.527 -0.000 0.000 0.300 16 F C 1.782 177.563 175.800 -0.031 0.000 1.085 16 F CA 0.886 58.864 58.000 -0.036 0.000 1.326 16 F CB 0.036 39.012 39.000 -0.041 0.000 1.027 16 F HN -0.215 8.085 8.300 -0.000 0.000 0.497 17 V N -0.712 119.148 119.914 -0.090 0.000 2.379 17 V HA -0.242 3.878 4.120 0.000 0.000 0.243 17 V C 2.369 178.383 176.094 -0.133 0.000 1.035 17 V CA 1.799 63.986 62.300 -0.188 0.000 1.035 17 V CB -0.586 31.211 31.823 -0.044 0.000 0.673 17 V HN 0.544 8.734 8.190 -0.000 0.000 0.457 18 c N -0.351 118.217 118.600 -0.053 0.000 2.533 18 c HA 0.461 5.031 4.570 0.000 0.000 0.272 18 c C 1.950 176.033 174.090 -0.013 0.000 1.371 18 c CA -0.064 56.261 56.329 -0.007 0.000 1.758 18 c CB -1.133 41.417 42.510 0.066 0.000 1.972 18 c HN 0.795 9.025 8.230 -0.000 0.000 0.522 19 G N 1.715 110.504 108.800 -0.020 0.000 2.614 19 G HA2 -0.329 3.631 3.960 0.000 0.000 0.303 19 G HA3 -0.329 3.631 3.960 0.000 0.000 0.303 19 G C 0.308 175.212 174.900 0.007 0.000 1.270 19 G CA 0.869 45.961 45.100 -0.014 0.000 0.988 19 G HN 0.368 8.658 8.290 -0.000 0.000 0.551 20 D N 0.754 121.151 120.400 -0.006 0.000 2.371 20 D HA 0.022 4.662 4.640 0.000 0.000 0.221 20 D C 2.571 178.863 176.300 -0.013 0.000 0.986 20 D CA 0.664 54.660 54.000 -0.007 0.000 0.899 20 D CB -0.133 40.661 40.800 -0.010 0.000 0.902 20 D HN 0.481 8.851 8.370 -0.000 0.000 0.530 21 R N 0.515 121.010 120.500 -0.008 0.000 2.127 21 R HA 0.070 4.410 4.340 0.000 0.000 0.238 21 R C 1.476 177.755 176.300 -0.035 0.000 1.134 21 R CA 0.887 56.980 56.100 -0.012 0.000 0.975 21 R CB -0.308 29.994 30.300 0.004 0.000 0.865 21 R HN 0.164 8.434 8.270 -0.000 0.000 0.447 22 G N -0.094 108.698 108.800 -0.014 0.000 2.796 22 G HA2 -0.219 3.742 3.960 0.000 0.000 0.226 22 G HA3 -0.219 3.742 3.960 0.000 0.000 0.226 22 G C -0.321 174.577 174.900 -0.004 0.000 1.381 22 G CA -0.118 44.941 45.100 -0.067 0.000 0.867 22 G HN 0.357 8.647 8.290 -0.000 0.000 0.552 23 F N -2.912 116.888 119.950 -0.249 0.000 2.685 23 F HA 0.849 5.376 4.527 0.000 0.000 0.315 23 F C -0.971 174.623 175.800 -0.344 0.000 1.126 23 F CA -2.175 55.696 58.000 -0.215 0.000 0.950 23 F CB 0.992 39.895 39.000 -0.162 0.000 1.360 23 F HN 0.637 8.937 8.300 -0.000 0.000 0.469 24 Y N 0.499 120.939 120.300 0.233 0.000 2.468 24 Y HA 0.481 5.031 4.550 0.000 0.000 0.342 24 Y C 0.218 176.330 175.900 0.353 0.000 1.021 24 Y CA -0.652 57.551 58.100 0.171 0.000 1.079 24 Y CB 1.913 40.471 38.460 0.162 0.000 1.226 24 Y HN 0.646 8.926 8.280 -0.000 0.000 0.460 25 F N 0.625 120.861 119.950 0.478 0.000 2.416 25 F HA 0.037 4.564 4.527 0.000 0.000 0.296 25 F C 0.110 176.106 175.800 0.327 0.000 1.099 25 F CA 0.745 58.954 58.000 0.349 0.000 1.427 25 F CB 0.196 39.343 39.000 0.245 0.000 1.079 25 F HN 0.475 8.775 8.300 -0.000 0.000 0.536 26 N N -1.793 117.240 118.700 0.554 0.000 2.277 26 N HA 0.368 5.108 4.740 0.000 0.000 0.286 26 N C -1.479 174.213 175.510 0.303 0.000 1.140 26 N CA -0.726 52.579 53.050 0.426 0.000 0.799 26 N CB 2.066 40.713 38.487 0.267 0.000 1.596 26 N HN -0.391 7.989 8.380 -0.000 0.000 0.473 27 K N 0.963 121.487 120.400 0.206 0.000 2.482 27 K HA 0.586 4.906 4.320 0.000 0.000 0.251 27 K C -2.848 173.762 176.600 0.017 0.000 0.936 27 K CA -1.567 54.730 56.287 0.017 0.000 0.791 27 K CB 2.146 34.570 32.500 -0.126 0.000 1.213 27 K HN 0.488 8.738 8.250 -0.000 0.000 0.428 28 P HA 0.053 4.473 4.420 -0.000 0.000 0.271 28 P C 0.818 178.122 177.300 0.008 0.000 1.218 28 P CA -0.003 63.095 63.100 -0.002 0.000 0.780 28 P CB 0.783 32.464 31.700 -0.032 0.000 0.901 29 T N -1.577 113.006 114.554 0.048 0.000 2.995 29 T HA 0.075 4.425 4.350 0.000 0.000 0.269 29 T C 1.465 176.238 174.700 0.122 0.000 1.091 29 T CA 1.138 63.298 62.100 0.100 0.000 1.128 29 T CB -1.031 67.927 68.868 0.150 0.000 0.891 29 T HN 0.688 8.928 8.240 -0.000 0.000 0.492 30 G N -0.053 108.754 108.800 0.011 0.000 2.195 30 G HA2 -0.203 3.757 3.960 0.000 0.000 0.246 30 G HA3 -0.203 3.757 3.960 0.000 0.000 0.246 30 G C -0.104 174.567 174.900 -0.381 0.000 0.984 30 G CA 0.164 45.164 45.100 -0.166 0.000 0.633 30 G HN 0.638 8.928 8.290 -0.000 0.000 0.525 31 Y N 0.219 120.514 120.300 -0.008 0.000 2.598 31 Y HA 0.623 5.173 4.550 0.000 0.000 0.340 31 Y C 1.118 177.017 175.900 -0.002 0.000 1.038 31 Y CA -0.250 57.848 58.100 -0.005 0.000 1.100 31 Y CB 1.458 39.916 38.460 -0.003 0.000 1.281 31 Y HN 0.296 8.576 8.280 -0.000 0.000 0.488 32 G N 0.142 109.033 108.800 0.151 0.000 2.569 32 G HA2 0.275 4.235 3.960 0.000 0.000 0.249 32 G HA3 0.275 4.235 3.960 0.000 0.000 0.249 32 G C -0.312 174.636 174.900 0.081 0.000 1.216 32 G CA -0.522 44.627 45.100 0.082 0.000 0.845 32 G HN 0.494 8.784 8.290 -0.000 0.000 0.568 33 S N -0.188 115.544 115.700 0.052 0.000 2.533 33 S HA 0.359 4.829 4.470 0.000 0.000 0.282 33 S C 0.591 175.212 174.600 0.035 0.000 1.304 33 S CA -0.209 58.016 58.200 0.042 0.000 1.063 33 S CB 0.487 63.706 63.200 0.031 0.000 0.881 33 S HN 0.631 8.941 8.310 -0.000 0.000 0.493 34 S N 2.994 118.712 115.700 0.031 0.000 2.638 34 S HA 0.399 4.869 4.470 0.000 0.000 0.298 34 S C 1.334 175.944 174.600 0.016 0.000 1.111 34 S CA -0.755 57.458 58.200 0.021 0.000 1.027 34 S CB 1.377 64.586 63.200 0.016 0.000 1.064 34 S HN 0.826 9.136 8.310 -0.000 0.000 0.525 35 S N 1.929 117.635 115.700 0.011 0.000 2.387 35 S HA -0.188 4.282 4.470 0.000 0.000 0.230 35 S C 1.625 176.230 174.600 0.008 0.000 1.035 35 S CA 1.670 59.875 58.200 0.009 0.000 1.014 35 S CB -0.310 62.893 63.200 0.006 0.000 0.836 35 S HN 0.783 9.093 8.310 -0.000 0.000 0.466 36 R N 0.266 120.770 120.500 0.008 0.000 2.359 36 R HA 0.381 4.721 4.340 0.000 0.000 0.231 36 R C 0.287 176.594 176.300 0.011 0.000 0.913 36 R CA 0.053 56.157 56.100 0.007 0.000 1.075 36 R CB -0.039 30.262 30.300 0.003 0.000 1.087 36 R HN 0.203 8.473 8.270 -0.000 0.000 0.515 37 R N 0.886 121.395 120.500 0.016 0.000 2.542 37 R HA 0.603 4.943 4.340 0.000 0.000 0.284 37 R C -0.712 175.608 176.300 0.032 0.000 1.167 37 R CA -0.198 55.916 56.100 0.023 0.000 1.000 37 R CB 0.397 30.708 30.300 0.018 0.000 1.229 37 R HN 0.348 8.618 8.270 -0.000 0.000 0.416 38 A N 3.214 126.056 122.820 0.037 0.000 2.448 38 A HA 0.602 4.922 4.320 0.000 0.000 0.239 38 A C -1.139 176.477 177.584 0.052 0.000 1.080 38 A CA -0.509 51.553 52.037 0.042 0.000 0.779 38 A CB 0.310 19.337 19.000 0.045 0.000 1.026 38 A HN 0.675 8.825 8.150 -0.000 0.000 0.499 39 P HA 0.069 4.489 4.420 -0.000 0.000 0.245 39 P C -0.046 177.288 177.300 0.056 0.000 1.203 39 P CA 0.779 63.913 63.100 0.056 0.000 0.792 39 P CB 0.489 32.214 31.700 0.041 0.000 0.997 40 Q N -0.339 119.498 119.800 0.062 0.000 2.423 40 Q HA 0.446 4.787 4.340 0.000 0.000 0.278 40 Q C -0.440 175.623 176.000 0.105 0.000 1.097 40 Q CA -0.587 55.262 55.803 0.078 0.000 0.809 40 Q CB 2.562 31.349 28.738 0.081 0.000 1.391 40 Q HN -0.037 8.233 8.270 -0.000 0.000 0.428 41 T N -2.086 112.554 114.554 0.144 0.000 2.888 41 T HA 0.800 5.150 4.350 0.000 0.000 0.284 41 T C 0.009 174.895 174.700 0.310 0.000 1.017 41 T CA -0.813 61.410 62.100 0.205 0.000 1.022 41 T CB 1.710 70.717 68.868 0.232 0.000 1.013 41 T HN 0.627 8.867 8.240 -0.000 0.000 0.465 42 G N 0.894 109.849 108.800 0.258 0.000 2.495 42 G HA2 0.535 4.495 3.960 0.000 0.000 0.318 42 G HA3 0.535 4.495 3.960 0.000 0.000 0.318 42 G C 0.356 175.263 174.900 0.011 0.000 1.257 42 G CA -0.875 44.353 45.100 0.214 0.000 0.962 42 G HN 0.735 9.025 8.290 -0.000 0.000 0.483 43 I N 2.752 123.120 120.570 -0.336 0.000 2.394 43 I HA -0.109 4.061 4.170 0.000 0.000 0.251 43 I C 2.422 178.443 176.117 -0.160 0.000 1.136 43 I CA 1.181 62.129 61.300 -0.586 0.000 1.425 43 I CB 0.149 37.606 38.000 -0.905 0.000 1.079 43 I HN 0.269 8.479 8.210 -0.000 0.000 0.425 44 V N 0.418 120.343 119.914 0.019 0.000 2.295 44 V HA -0.311 3.809 4.120 0.000 0.000 0.246 44 V C 2.267 178.455 176.094 0.157 0.000 1.049 44 V CA 2.314 64.669 62.300 0.091 0.000 1.024 44 V CB -0.866 31.055 31.823 0.164 0.000 0.648 44 V HN 0.428 8.618 8.190 -0.000 0.000 0.447 45 D N -0.268 120.243 120.400 0.185 0.000 2.123 45 D HA -0.179 4.461 4.640 0.000 0.000 0.196 45 D C 2.249 178.649 176.300 0.168 0.000 0.992 45 D CA 1.426 55.566 54.000 0.233 0.000 0.833 45 D CB -0.009 40.882 40.800 0.152 0.000 0.954 45 D HN 0.535 8.905 8.370 -0.000 0.000 0.455 46 E N -1.224 119.028 120.200 0.087 0.000 2.170 46 E HA -0.029 4.321 4.350 0.000 0.000 0.191 46 E C 1.772 178.386 176.600 0.024 0.000 0.981 46 E CA 0.373 56.815 56.400 0.069 0.000 0.830 46 E CB 0.208 29.961 29.700 0.088 0.000 0.775 46 E HN 0.342 8.702 8.360 -0.000 0.000 0.470 47 c N -0.697 117.887 118.600 -0.028 0.000 2.609 47 c HA 0.121 4.691 4.570 0.000 0.000 0.305 47 c C 2.677 176.699 174.090 -0.112 0.000 1.319 47 c CA -0.391 55.900 56.329 -0.064 0.000 1.793 47 c CB -0.373 42.080 42.510 -0.095 0.000 2.260 47 c HN 0.594 8.824 8.230 -0.000 0.000 0.535 48 c N -0.397 118.101 118.600 -0.170 0.000 2.518 48 c HA 0.229 4.799 4.570 0.000 0.000 0.283 48 c C 1.988 175.717 174.090 -0.602 0.000 1.351 48 c CA 0.636 56.717 56.329 -0.413 0.000 1.745 48 c CB -1.207 40.973 42.510 -0.550 0.000 2.107 48 c HN 0.558 8.788 8.230 -0.000 0.000 0.502 49 F N 0.612 120.561 119.950 -0.002 0.000 2.721 49 F HA 0.356 4.883 4.527 0.000 0.000 0.301 49 F C 2.342 178.146 175.800 0.005 0.000 1.096 49 F CA 0.196 58.197 58.000 0.003 0.000 1.308 49 F CB -0.170 38.833 39.000 0.005 0.000 1.086 49 F HN 0.138 8.438 8.300 -0.000 0.000 0.587 50 R N -0.408 120.152 120.500 0.100 0.000 2.242 50 R HA 0.398 4.738 4.340 0.000 0.000 0.138 50 R C -0.209 176.109 176.300 0.030 0.000 2.004 50 R CA 0.628 56.772 56.100 0.074 0.000 1.618 50 R CB 0.109 30.457 30.300 0.079 0.000 1.371 50 R HN 0.073 8.343 8.270 -0.000 0.000 0.480 51 S N -0.430 115.282 115.700 0.020 0.000 2.562 51 S HA 0.375 4.845 4.470 0.000 0.000 0.274 51 S C -1.061 173.540 174.600 0.002 0.000 1.160 51 S CA -1.015 57.189 58.200 0.006 0.000 0.933 51 S CB 1.564 64.774 63.200 0.016 0.000 1.100 51 S HN 0.394 8.704 8.310 -0.000 0.000 0.468 52 c N 2.839 121.431 118.600 -0.014 0.000 2.411 52 c HA 0.956 5.526 4.570 0.000 0.000 0.330 52 c C -1.068 173.020 174.090 -0.003 0.000 1.224 52 c CA 0.111 56.431 56.329 -0.015 0.000 1.770 52 c CB 0.394 42.879 42.510 -0.042 0.000 2.297 52 c HN 1.162 9.392 8.230 -0.000 0.000 0.507 53 D N 2.357 122.763 120.400 0.010 0.000 2.643 53 D HA 0.246 4.886 4.640 0.000 0.000 0.283 53 D C 0.431 176.748 176.300 0.029 0.000 1.242 53 D CA -0.802 53.208 54.000 0.017 0.000 0.863 53 D CB 0.517 41.330 40.800 0.021 0.000 1.382 53 D HN 0.293 8.663 8.370 -0.000 0.000 0.444 54 L N -0.506 120.740 121.223 0.037 0.000 2.083 54 L HA -0.101 4.239 4.340 0.000 0.000 0.209 54 L C 2.582 179.478 176.870 0.043 0.000 1.083 54 L CA 0.939 55.807 54.840 0.048 0.000 0.752 54 L CB -0.420 41.671 42.059 0.054 0.000 0.899 54 L HN 0.507 8.737 8.230 -0.000 0.000 0.433 55 R N 0.978 121.502 120.500 0.040 0.000 2.083 55 R HA -0.231 4.109 4.340 0.000 0.000 0.237 55 R C 2.291 178.631 176.300 0.066 0.000 1.137 55 R CA 1.918 58.044 56.100 0.043 0.000 0.951 55 R CB -0.350 29.972 30.300 0.036 0.000 0.851 55 R HN 0.160 8.430 8.270 -0.000 0.000 0.434 56 R N 0.694 121.241 120.500 0.078 0.000 2.075 56 R HA 0.024 4.364 4.340 0.000 0.000 0.232 56 R C 2.501 178.908 176.300 0.178 0.000 1.126 56 R CA 1.398 57.577 56.100 0.131 0.000 0.963 56 R CB -0.670 29.691 30.300 0.100 0.000 0.858 56 R HN 0.326 8.597 8.270 -0.000 0.000 0.435 57 L N 0.228 121.507 121.223 0.093 0.000 2.012 57 L HA -0.162 4.178 4.340 0.000 0.000 0.210 57 L C 2.380 179.318 176.870 0.113 0.000 1.073 57 L CA 1.744 56.625 54.840 0.068 0.000 0.748 57 L CB -0.618 41.448 42.059 0.012 0.000 0.891 57 L HN 0.240 8.470 8.230 -0.000 0.000 0.431 58 E N 0.600 120.849 120.200 0.082 0.000 2.153 58 E HA -0.222 4.128 4.350 0.000 0.000 0.194 58 E C 2.121 178.766 176.600 0.076 0.000 0.988 58 E CA 1.429 57.865 56.400 0.059 0.000 0.811 58 E CB -0.214 29.504 29.700 0.030 0.000 0.746 58 E HN 0.378 8.738 8.360 -0.000 0.000 0.466 59 M N -0.930 118.730 119.600 0.100 0.000 2.460 59 M HA -0.105 4.375 4.480 0.000 0.000 0.263 59 M C 0.742 176.987 176.300 -0.091 0.000 1.071 59 M CA 0.998 56.302 55.300 0.007 0.000 1.096 59 M CB 0.012 32.607 32.600 -0.009 0.000 1.408 59 M HN 0.134 8.424 8.290 -0.000 0.000 0.463 60 Y N -1.391 118.947 120.300 0.063 0.000 2.458 60 Y HA 0.150 4.700 4.550 0.000 0.000 0.256 60 Y C 0.997 176.985 175.900 0.146 0.000 1.159 60 Y CA -0.881 57.286 58.100 0.112 0.000 1.261 60 Y CB -0.010 38.505 38.460 0.092 0.000 1.119 60 Y HN 0.083 8.363 8.280 -0.000 0.000 0.524 61 c N 1.541 120.256 118.600 0.191 0.000 2.662 61 c HA 0.547 5.117 4.570 0.000 0.000 0.420 61 c C 1.217 175.388 174.090 0.136 0.000 1.314 61 c CA -1.147 55.273 56.329 0.150 0.000 1.963 61 c CB -0.517 42.041 42.510 0.081 0.000 2.686 61 c HN 0.512 8.742 8.230 -0.000 0.000 0.609 62 A N 4.472 127.353 122.820 0.101 0.000 2.313 62 A HA 0.580 4.900 4.320 0.000 0.000 0.261 62 A C -1.720 175.906 177.584 0.071 0.000 1.090 62 A CA -0.742 51.360 52.037 0.108 0.000 0.807 62 A CB -0.551 18.443 19.000 -0.010 0.000 1.055 62 A HN 0.773 8.923 8.150 -0.000 0.000 0.492 63 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 63 P CA 0.000 63.127 63.100 0.045 0.000 0.000 63 P CB 0.000 31.730 31.700 0.050 0.000 0.000