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 2fyu_1_J DATA FIRST_RESID 2 DATA SEQUENCE APTLTARLYS LLFRRTSTFA LTIVVGALFF ERAFDQGADA IYEHINEGKL DATA SEQUENCE WKHIKHKYEN 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 P HA 0.589 5.009 4.420 -0.000 0.000 0.281 3 P C -0.276 177.028 177.300 0.007 0.000 1.249 3 P CA 0.134 63.238 63.100 0.006 0.000 0.810 3 P CB 0.843 32.547 31.700 0.008 0.000 1.008 4 T N 0.927 115.487 114.554 0.011 0.000 2.860 4 T HA 0.119 4.469 4.350 -0.000 0.000 0.299 4 T C 1.443 176.150 174.700 0.012 0.000 1.045 4 T CA -0.476 61.631 62.100 0.013 0.000 1.071 4 T CB 0.542 69.421 68.868 0.017 0.000 0.985 4 T HN 0.236 8.476 8.240 -0.000 0.000 0.537 5 L N 1.358 122.587 121.223 0.011 0.000 2.156 5 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 5 L C 3.052 179.926 176.870 0.008 0.000 1.095 5 L CA 1.298 56.139 54.840 0.002 0.000 0.770 5 L CB -0.946 41.115 42.059 0.002 0.000 0.914 5 L HN 0.949 9.179 8.230 -0.000 0.000 0.439 6 T N -2.607 111.969 114.554 0.038 0.000 2.720 6 T HA -0.216 4.134 4.350 -0.000 0.000 0.268 6 T C 1.963 176.720 174.700 0.094 0.000 1.037 6 T CA 1.068 63.215 62.100 0.079 0.000 1.144 6 T CB -0.572 68.349 68.868 0.090 0.000 0.864 6 T HN 0.307 8.547 8.240 -0.000 0.000 0.444 7 A N 1.954 124.816 122.820 0.069 0.000 1.902 7 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 7 A C 2.635 180.268 177.584 0.081 0.000 1.181 7 A CA 1.273 53.363 52.037 0.089 0.000 0.623 7 A CB -0.576 18.455 19.000 0.051 0.000 0.818 7 A HN 0.467 8.617 8.150 -0.000 0.000 0.443 8 R N -0.893 119.615 120.500 0.013 0.000 2.062 8 R HA 0.022 4.361 4.340 -0.000 0.000 0.229 8 R C 2.111 178.337 176.300 -0.122 0.000 1.128 8 R CA 1.224 57.301 56.100 -0.039 0.000 0.960 8 R CB -0.577 29.696 30.300 -0.044 0.000 0.855 8 R HN 0.509 8.779 8.270 -0.000 0.000 0.432 9 L N -0.223 120.892 121.223 -0.179 0.000 2.079 9 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 9 L C 2.404 178.842 176.870 -0.720 0.000 1.081 9 L CA 1.310 55.868 54.840 -0.469 0.000 0.752 9 L CB -0.475 41.310 42.059 -0.457 0.000 0.896 9 L HN 0.176 8.406 8.230 -0.000 0.000 0.433 10 Y N -0.328 119.782 120.300 -0.317 0.000 2.089 10 Y HA -0.321 4.229 4.550 -0.000 0.000 0.282 10 Y C 2.991 178.858 175.900 -0.053 0.000 1.139 10 Y CA 1.903 59.972 58.100 -0.050 0.000 1.123 10 Y CB -0.493 38.027 38.460 0.100 0.000 0.980 10 Y HN 0.099 8.379 8.280 -0.000 0.000 0.493 11 S N -0.486 115.123 115.700 -0.150 0.000 2.370 11 S HA -0.174 4.295 4.470 -0.000 0.000 0.226 11 S C 1.897 176.375 174.600 -0.204 0.000 1.033 11 S CA 1.811 59.917 58.200 -0.157 0.000 1.011 11 S CB -0.547 62.648 63.200 -0.008 0.000 0.852 11 S HN 0.414 8.724 8.310 -0.000 0.000 0.457 12 L N -0.027 121.080 121.223 -0.194 0.000 2.249 12 L HA 0.325 4.665 4.340 -0.000 0.000 0.207 12 L C 1.777 178.547 176.870 -0.168 0.000 1.090 12 L CA 0.964 55.709 54.840 -0.159 0.000 0.802 12 L CB -0.009 41.965 42.059 -0.141 0.000 0.947 12 L HN 0.322 8.552 8.230 -0.000 0.000 0.453 13 L N -3.961 117.117 121.223 -0.240 0.000 2.815 13 L HA 0.139 4.479 4.340 -0.000 0.000 0.241 13 L C 1.492 178.411 176.870 0.083 0.000 1.047 13 L CA -0.082 54.669 54.840 -0.150 0.000 0.939 13 L CB 0.016 41.920 42.059 -0.259 0.000 1.490 13 L HN -0.017 8.213 8.230 -0.000 0.000 0.510 14 F N 0.343 120.238 119.950 -0.091 0.000 2.473 14 F HA 0.156 4.683 4.527 -0.000 0.000 0.294 14 F C 2.523 178.150 175.800 -0.289 0.000 1.103 14 F CA 0.302 58.280 58.000 -0.037 0.000 1.442 14 F CB -0.641 38.422 39.000 0.105 0.000 1.097 14 F HN -0.082 8.218 8.300 -0.000 0.000 0.547 15 R N 0.730 120.991 120.500 -0.398 0.000 2.070 15 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 15 R C 0.537 176.764 176.300 -0.122 0.000 1.137 15 R CA 1.052 56.918 56.100 -0.390 0.000 0.945 15 R CB -0.002 30.020 30.300 -0.464 0.000 0.845 15 R HN 0.097 8.367 8.270 -0.000 0.000 0.430 16 R N 0.093 120.554 120.500 -0.065 0.000 2.298 16 R HA 0.086 4.426 4.340 -0.000 0.000 0.310 16 R C 1.012 177.350 176.300 0.064 0.000 1.068 16 R CA -0.074 56.025 56.100 -0.002 0.000 0.957 16 R CB 1.246 31.549 30.300 0.004 0.000 1.003 16 R HN 0.162 8.432 8.270 -0.000 0.000 0.454 17 T N 0.238 114.824 114.554 0.054 0.000 2.833 17 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 17 T C 1.831 176.637 174.700 0.176 0.000 1.054 17 T CA 1.328 63.503 62.100 0.125 0.000 1.135 17 T CB -0.022 68.886 68.868 0.067 0.000 0.869 17 T HN 0.454 8.694 8.240 -0.000 0.000 0.466 18 S N 1.502 117.265 115.700 0.104 0.000 2.359 18 S HA -0.178 4.292 4.470 -0.000 0.000 0.222 18 S C 2.591 177.247 174.600 0.093 0.000 1.038 18 S CA 2.050 60.299 58.200 0.082 0.000 1.051 18 S CB -0.709 62.519 63.200 0.048 0.000 0.944 18 S HN 0.866 9.176 8.310 -0.000 0.000 0.433 19 T N -0.513 114.101 114.554 0.100 0.000 2.821 19 T HA -0.047 4.303 4.350 -0.000 0.000 0.267 19 T C 1.592 176.399 174.700 0.178 0.000 1.046 19 T CA 1.087 63.246 62.100 0.098 0.000 1.139 19 T CB -0.697 68.206 68.868 0.057 0.000 0.871 19 T HN 0.324 8.564 8.240 -0.000 0.000 0.454 20 F N 2.952 122.950 119.950 0.081 0.000 2.095 20 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 20 F C 2.646 178.487 175.800 0.068 0.000 1.104 20 F CA 1.142 59.217 58.000 0.125 0.000 1.232 20 F CB -0.891 38.153 39.000 0.073 0.000 0.987 20 F HN 0.263 8.563 8.300 -0.000 0.000 0.475 21 A N 0.131 122.995 122.820 0.073 0.000 1.902 21 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 21 A C 2.127 179.681 177.584 -0.049 0.000 1.181 21 A CA 1.635 53.645 52.037 -0.046 0.000 0.623 21 A CB -1.288 17.737 19.000 0.042 0.000 0.818 21 A HN 0.502 8.652 8.150 -0.000 0.000 0.443 22 L N -0.127 121.099 121.223 0.005 0.000 2.042 22 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 22 L C 2.510 179.375 176.870 -0.007 0.000 1.076 22 L CA 2.697 57.541 54.840 0.007 0.000 0.749 22 L CB -0.813 41.260 42.059 0.022 0.000 0.893 22 L HN 0.396 8.626 8.230 -0.000 0.000 0.432 23 T N 0.245 114.793 114.554 -0.009 0.000 2.708 23 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 23 T C 1.855 176.521 174.700 -0.057 0.000 1.037 23 T CA 2.053 64.147 62.100 -0.009 0.000 1.146 23 T CB -0.572 68.348 68.868 0.086 0.000 0.865 23 T HN 0.612 8.852 8.240 -0.000 0.000 0.435 24 I N 0.311 120.785 120.570 -0.160 0.000 2.286 24 I HA -0.079 4.091 4.170 -0.000 0.000 0.248 24 I C 2.147 178.220 176.117 -0.073 0.000 1.115 24 I CA 1.300 62.493 61.300 -0.179 0.000 1.392 24 I CB -0.608 37.197 38.000 -0.325 0.000 1.065 24 I HN 0.016 8.226 8.210 -0.000 0.000 0.418 25 V N 0.420 120.310 119.914 -0.040 0.000 2.379 25 V HA -0.124 3.996 4.120 -0.000 0.000 0.243 25 V C 2.655 178.789 176.094 0.067 0.000 1.035 25 V CA 1.529 63.834 62.300 0.009 0.000 1.035 25 V CB -0.247 31.579 31.823 0.006 0.000 0.673 25 V HN 0.394 8.584 8.190 -0.000 0.000 0.457 26 V N 1.283 121.242 119.914 0.075 0.000 2.324 26 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 26 V C 2.666 178.881 176.094 0.202 0.000 1.060 26 V CA 2.356 64.744 62.300 0.146 0.000 1.042 26 V CB -1.493 30.366 31.823 0.060 0.000 0.650 26 V HN 0.619 8.809 8.190 -0.000 0.000 0.450 27 G N -0.635 108.225 108.800 0.099 0.000 2.442 27 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.219 27 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.219 27 G C 1.718 176.733 174.900 0.192 0.000 1.141 27 G CA 1.109 46.276 45.100 0.110 0.000 0.763 27 G HN 0.635 8.925 8.290 -0.000 0.000 0.554 28 A N 0.149 123.054 122.820 0.141 0.000 1.898 28 A HA 0.221 4.541 4.320 -0.000 0.000 0.214 28 A C 2.328 180.034 177.584 0.204 0.000 1.183 28 A CA 1.415 53.549 52.037 0.161 0.000 0.622 28 A CB -0.376 18.666 19.000 0.071 0.000 0.824 28 A HN 0.394 8.544 8.150 -0.000 0.000 0.444 29 L N -1.488 119.840 121.223 0.176 0.000 2.017 29 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 29 L C 2.203 179.110 176.870 0.061 0.000 1.073 29 L CA 2.021 56.923 54.840 0.103 0.000 0.745 29 L CB -0.557 41.551 42.059 0.082 0.000 0.894 29 L HN 0.348 8.578 8.230 -0.000 0.000 0.432 30 F N -1.658 118.343 119.950 0.086 0.000 2.234 30 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 30 F C 2.176 178.047 175.800 0.117 0.000 1.087 30 F CA 1.587 59.638 58.000 0.086 0.000 1.340 30 F CB -0.584 38.465 39.000 0.082 0.000 1.031 30 F HN 0.121 8.421 8.300 -0.000 0.000 0.500 31 F N 0.969 121.039 119.950 0.200 0.000 2.113 31 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 31 F C 2.504 178.389 175.800 0.141 0.000 1.103 31 F CA 1.712 59.798 58.000 0.143 0.000 1.248 31 F CB -0.589 38.462 39.000 0.084 0.000 0.999 31 F HN -0.018 8.282 8.300 -0.000 0.000 0.475 32 E N -0.084 120.176 120.200 0.099 0.000 2.070 32 E HA -0.339 4.011 4.350 -0.000 0.000 0.197 32 E C 2.398 178.971 176.600 -0.045 0.000 1.004 32 E CA 1.451 57.870 56.400 0.031 0.000 0.805 32 E CB -0.150 29.589 29.700 0.065 0.000 0.744 32 E HN 0.209 8.569 8.360 -0.000 0.000 0.451 33 R N 0.331 120.790 120.500 -0.069 0.000 2.080 33 R HA -0.118 4.222 4.340 -0.000 0.000 0.236 33 R C 2.071 178.307 176.300 -0.106 0.000 1.137 33 R CA 1.913 57.953 56.100 -0.100 0.000 0.943 33 R CB -0.649 29.562 30.300 -0.148 0.000 0.846 33 R HN 0.206 8.476 8.270 -0.000 0.000 0.431 34 A N -0.816 121.940 122.820 -0.108 0.000 1.929 34 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 34 A C 2.112 179.584 177.584 -0.187 0.000 1.176 34 A CA 1.146 53.118 52.037 -0.108 0.000 0.628 34 A CB -0.726 18.255 19.000 -0.032 0.000 0.816 34 A HN 0.467 8.617 8.150 -0.000 0.000 0.444 35 F N 1.184 120.833 119.950 -0.502 0.000 2.084 35 F HA -0.126 4.401 4.527 -0.000 0.000 0.296 35 F C 1.845 177.498 175.800 -0.245 0.000 1.111 35 F CA 1.944 59.645 58.000 -0.497 0.000 1.224 35 F CB -0.185 38.292 39.000 -0.871 0.000 0.991 35 F HN 0.210 8.510 8.300 -0.000 0.000 0.471 36 D N 0.018 120.267 120.400 -0.253 0.000 2.123 36 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 36 D C 2.229 178.390 176.300 -0.232 0.000 0.992 36 D CA 1.277 55.134 54.000 -0.239 0.000 0.833 36 D CB -0.491 40.250 40.800 -0.097 0.000 0.954 36 D HN 0.459 8.829 8.370 -0.000 0.000 0.455 37 Q N -0.075 119.616 119.800 -0.182 0.000 2.084 37 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 37 Q C 2.164 178.079 176.000 -0.141 0.000 0.978 37 Q CA 1.510 57.233 55.803 -0.135 0.000 0.844 37 Q CB -0.227 28.450 28.738 -0.101 0.000 0.898 37 Q HN 0.286 8.556 8.270 -0.000 0.000 0.426 38 G N 0.092 108.779 108.800 -0.188 0.000 2.404 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.215 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.215 38 G C 1.416 176.188 174.900 -0.213 0.000 1.174 38 G CA 0.810 45.804 45.100 -0.176 0.000 0.780 38 G HN 0.446 8.736 8.290 -0.000 0.000 0.537 39 A N 0.885 123.464 122.820 -0.402 0.000 2.015 39 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 39 A C 2.045 179.532 177.584 -0.162 0.000 1.163 39 A CA 1.953 53.759 52.037 -0.385 0.000 0.646 39 A CB -0.284 18.261 19.000 -0.759 0.000 0.806 39 A HN 0.282 8.432 8.150 -0.000 0.000 0.448 40 D N 0.425 120.745 120.400 -0.133 0.000 2.084 40 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 40 D C 2.247 178.597 176.300 0.084 0.000 0.990 40 D CA 1.662 55.659 54.000 -0.006 0.000 0.826 40 D CB -0.502 40.276 40.800 -0.037 0.000 0.971 40 D HN 0.415 8.785 8.370 -0.000 0.000 0.453 41 A N 1.064 123.901 122.820 0.027 0.000 1.969 41 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 41 A C 2.224 179.872 177.584 0.107 0.000 1.169 41 A CA 0.732 52.808 52.037 0.065 0.000 0.635 41 A CB -0.413 18.590 19.000 0.005 0.000 0.810 41 A HN 0.112 8.262 8.150 -0.000 0.000 0.445 42 I N -1.660 118.954 120.570 0.074 0.000 2.142 42 I HA -0.227 3.943 4.170 -0.000 0.000 0.240 42 I C 2.381 178.596 176.117 0.163 0.000 1.078 42 I CA 1.601 62.963 61.300 0.103 0.000 1.343 42 I CB -1.517 36.514 38.000 0.052 0.000 1.046 42 I HN 0.563 8.773 8.210 -0.000 0.000 0.405 43 Y N 1.757 122.080 120.300 0.038 0.000 2.224 43 Y HA -0.272 4.278 4.550 -0.000 0.000 0.289 43 Y C 2.638 178.604 175.900 0.110 0.000 1.146 43 Y CA 1.924 60.055 58.100 0.051 0.000 1.182 43 Y CB -0.015 38.459 38.460 0.024 0.000 0.983 43 Y HN 0.196 8.476 8.280 -0.000 0.000 0.524 44 E N -1.176 119.158 120.200 0.224 0.000 2.051 44 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 44 E C 1.923 178.689 176.600 0.276 0.000 0.991 44 E CA 1.549 58.163 56.400 0.356 0.000 0.799 44 E CB -0.231 29.744 29.700 0.458 0.000 0.748 44 E HN 0.509 8.869 8.360 -0.000 0.000 0.449 45 H N -0.332 118.793 119.070 0.092 0.000 2.457 45 H HA 0.013 4.569 4.556 -0.000 0.000 0.294 45 H C 1.664 176.912 175.328 -0.134 0.000 1.064 45 H CA 1.198 57.227 56.048 -0.032 0.000 1.330 45 H CB 0.052 29.821 29.762 0.011 0.000 1.395 45 H HN 0.137 8.417 8.280 -0.000 0.000 0.541 46 I N -0.279 120.212 120.570 -0.131 0.000 2.394 46 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 46 I C 1.801 177.736 176.117 -0.304 0.000 1.136 46 I CA 0.948 62.120 61.300 -0.214 0.000 1.425 46 I CB -0.039 37.877 38.000 -0.139 0.000 1.079 46 I HN 0.336 8.546 8.210 -0.000 0.000 0.425 47 N N -0.161 118.323 118.700 -0.360 0.000 2.638 47 N HA -0.004 4.736 4.740 -0.000 0.000 0.220 47 N C 0.821 176.085 175.510 -0.410 0.000 1.031 47 N CA 0.408 53.237 53.050 -0.369 0.000 1.062 47 N CB 0.248 38.477 38.487 -0.430 0.000 1.406 47 N HN 0.021 8.401 8.380 -0.000 0.000 0.495 48 E N -0.803 119.021 120.200 -0.627 0.000 3.799 48 E HA -0.157 4.193 4.350 -0.000 0.000 0.320 48 E C 0.029 176.333 176.600 -0.493 0.000 0.760 48 E CA 0.892 56.657 56.400 -1.058 0.000 1.153 48 E CB -1.218 27.861 29.700 -1.035 0.000 1.589 48 E HN 0.458 8.818 8.360 -0.000 0.000 0.448 49 G N -0.114 108.556 108.800 -0.216 0.000 4.829 49 G HA2 0.351 4.311 3.960 -0.000 0.000 0.320 49 G HA3 0.351 4.311 3.960 -0.000 0.000 0.320 49 G C 0.184 175.121 174.900 0.062 0.000 1.445 49 G CA -0.317 44.758 45.100 -0.041 0.000 1.151 49 G HN -0.030 8.260 8.290 -0.000 0.000 0.572 50 K N -0.069 120.455 120.400 0.206 0.000 4.623 50 K HA 0.452 4.772 4.320 -0.000 0.000 0.211 50 K C 0.484 177.168 176.600 0.140 0.000 1.111 50 K CA -0.423 55.988 56.287 0.206 0.000 1.955 50 K CB 0.306 32.985 32.500 0.298 0.000 2.808 50 K HN 0.084 8.334 8.250 -0.000 0.000 0.599 51 L N 1.463 122.744 121.223 0.096 0.000 3.096 51 L HA 0.221 4.561 4.340 -0.000 0.000 0.247 51 L C 0.320 177.229 176.870 0.064 0.000 1.321 51 L CA -0.368 54.485 54.840 0.021 0.000 1.044 51 L CB -0.099 41.825 42.059 -0.225 0.000 1.434 51 L HN 0.500 8.730 8.230 -0.000 0.000 0.533 52 W N 1.201 122.512 121.300 0.018 0.000 2.402 52 W HA -0.145 4.515 4.660 -0.000 0.000 0.286 52 W C 2.462 179.010 176.519 0.048 0.000 1.221 52 W CA 0.968 58.328 57.345 0.025 0.000 1.257 52 W CB 0.052 29.515 29.460 0.004 0.000 1.120 52 W HN 0.314 8.494 8.180 -0.000 0.000 0.551 53 K N -0.842 119.740 120.400 0.304 0.000 2.283 53 K HA -0.174 4.145 4.320 -0.000 0.000 0.202 53 K C 1.336 178.066 176.600 0.217 0.000 1.048 53 K CA 1.636 58.060 56.287 0.228 0.000 0.948 53 K CB -0.715 31.926 32.500 0.235 0.000 0.742 53 K HN 0.149 8.399 8.250 -0.000 0.000 0.458 54 H N 1.367 120.501 119.070 0.106 0.000 2.563 54 H HA 0.054 4.610 4.556 -0.000 0.000 0.272 54 H C 1.593 176.950 175.328 0.048 0.000 1.005 54 H CA 0.694 56.811 56.048 0.114 0.000 1.171 54 H CB -0.343 29.480 29.762 0.101 0.000 1.351 54 H HN 0.451 8.731 8.280 -0.000 0.000 0.602 55 I N -1.161 119.444 120.570 0.059 0.000 2.315 55 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 55 I C 2.032 178.091 176.117 -0.096 0.000 1.125 55 I CA 1.541 62.829 61.300 -0.021 0.000 1.392 55 I CB -0.290 37.698 38.000 -0.020 0.000 1.065 55 I HN -0.057 8.153 8.210 -0.000 0.000 0.424 56 K N 0.141 120.413 120.400 -0.213 0.000 2.063 56 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 56 K C 1.841 178.172 176.600 -0.448 0.000 1.048 56 K CA 2.342 58.363 56.287 -0.444 0.000 0.928 56 K CB -0.363 31.635 32.500 -0.836 0.000 0.713 56 K HN 0.618 8.868 8.250 -0.000 0.000 0.442 57 H N -1.363 117.638 119.070 -0.115 0.000 2.695 57 H HA 0.198 4.754 4.556 -0.000 0.000 0.267 57 H C 0.288 175.526 175.328 -0.149 0.000 0.973 57 H CA -0.333 55.619 56.048 -0.160 0.000 1.223 57 H CB 0.609 30.214 29.762 -0.261 0.000 1.442 57 H HN -0.119 8.161 8.280 -0.000 0.000 0.478 58 K N -0.174 120.185 120.400 -0.068 0.000 2.118 58 K HA 0.014 4.334 4.320 -0.000 0.000 0.240 58 K C -0.163 176.506 176.600 0.115 0.000 1.035 58 K CA 0.123 56.417 56.287 0.012 0.000 0.899 58 K CB 0.486 33.004 32.500 0.031 0.000 1.085 58 K HN 0.165 8.415 8.250 -0.000 0.000 0.498 59 Y N -0.795 119.489 120.300 -0.026 0.000 3.299 59 Y HA -0.432 4.118 4.550 -0.000 0.000 0.448 59 Y C 1.260 177.149 175.900 -0.019 0.000 1.224 59 Y CA 2.367 60.455 58.100 -0.020 0.000 2.431 59 Y CB -1.128 37.319 38.460 -0.021 0.000 0.866 59 Y HN 0.864 9.144 8.280 -0.000 0.000 0.499 60 E N 1.428 121.638 120.200 0.017 0.000 2.114 60 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 60 E C 0.914 177.464 176.600 -0.084 0.000 1.008 60 E CA 1.428 57.803 56.400 -0.042 0.000 0.810 60 E CB -0.232 29.470 29.700 0.003 0.000 0.739 60 E HN 0.573 8.933 8.360 -0.000 0.000 0.456 61 N N 0.000 118.662 118.700 -0.064 0.000 1.763 61 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 61 N CA 0.000 53.011 53.050 -0.066 0.000 0.885 61 N CB 0.000 38.468 38.487 -0.031 0.000 1.341 61 N HN 0.000 8.380 8.380 -0.000 0.000 0.667