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 2ezh_1_A DATA FIRST_RESID 178 DATA SEQUENCE SEFDEDAWQF LIADYLRPEK PAFRKCYERL ELAAREHGWS IPSRATAFRR DATA SEQUENCE IQQLDEAMVV ACREG 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 178 S HA 0.000 4.470 4.470 0.000 0.000 0.327 178 S C 0.000 174.324 174.600 -0.459 0.000 1.055 178 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 178 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 179 E N 7.100 126.649 120.200 -1.086 0.000 2.593 179 E HA 0.316 4.354 4.350 -0.521 0.000 0.232 179 E C -1.443 174.317 176.600 -1.400 0.000 1.026 179 E CA -0.353 55.492 56.400 -0.925 0.000 0.772 179 E CB 0.621 29.943 29.700 -0.629 0.000 1.310 179 E HN 0.195 7.529 8.360 -1.710 0.000 0.413 180 F N -0.631 119.291 119.950 -0.046 0.000 2.643 180 F HA 0.141 4.677 4.527 0.015 0.000 0.314 180 F C -0.842 174.937 175.800 -0.036 0.000 1.096 180 F CA -1.798 56.193 58.000 -0.015 0.000 0.953 180 F CB 2.793 41.793 39.000 0.000 0.000 1.345 180 F HN -0.158 7.965 8.300 -0.295 0.000 0.468 181 D N 1.912 122.421 120.400 0.182 0.000 2.536 181 D HA -0.159 4.470 4.640 -0.018 0.000 0.260 181 D C 0.676 176.892 176.300 -0.141 0.000 1.270 181 D CA 1.510 55.475 54.000 -0.058 0.000 0.934 181 D CB 0.685 41.319 40.800 -0.275 0.000 1.129 181 D HN 0.402 8.958 8.370 0.310 0.000 0.533 182 E N 5.311 125.461 120.200 -0.085 0.000 2.160 182 E HA -0.410 3.986 4.350 0.077 0.000 0.195 182 E C 1.479 177.994 176.600 -0.142 0.000 0.991 182 E CA 3.321 59.705 56.400 -0.027 0.000 0.810 182 E CB 0.034 29.728 29.700 -0.010 0.000 0.742 182 E HN 0.586 8.911 8.360 -0.059 0.000 0.466 183 D N -1.341 118.853 120.400 -0.344 0.000 2.149 183 D HA -0.229 4.245 4.640 -0.277 0.000 0.198 183 D C 1.737 177.481 176.300 -0.928 0.000 0.990 183 D CA 3.299 56.975 54.000 -0.541 0.000 0.839 183 D CB -0.686 39.779 40.800 -0.558 0.000 0.948 183 D HN 0.398 8.562 8.370 -0.309 0.021 0.460 184 A N -0.016 122.030 122.820 -1.290 0.000 1.872 184 A HA -0.124 3.466 4.320 -1.217 0.000 0.214 184 A C 1.660 179.132 177.584 -0.187 0.000 1.187 184 A CA 2.705 54.180 52.037 -0.937 0.000 0.614 184 A CB -0.741 17.937 19.000 -0.537 0.000 0.826 184 A HN -0.367 6.936 8.150 -1.223 0.113 0.442 185 W N -0.403 120.762 121.300 -0.225 0.000 2.335 185 W HA -0.468 4.189 4.660 -0.005 0.000 0.311 185 W C 1.550 178.049 176.519 -0.033 0.000 1.213 185 W CA 3.106 60.415 57.345 -0.060 0.000 1.274 185 W CB 0.316 29.759 29.460 -0.028 0.000 1.148 185 W HN -0.095 8.109 8.180 0.040 0.000 0.498 186 Q N -3.005 116.749 119.800 -0.076 0.000 2.124 186 Q HA -0.409 3.797 4.340 -0.224 0.000 0.202 186 Q C 2.498 178.401 176.000 -0.163 0.000 0.977 186 Q CA 3.051 58.761 55.803 -0.155 0.000 0.850 186 Q CB -0.639 28.058 28.738 -0.068 0.000 0.901 186 Q HN 0.311 8.488 8.270 0.030 0.111 0.429 187 F N 1.758 121.559 119.950 -0.249 0.000 2.095 187 F HA -0.375 4.086 4.527 -0.109 0.000 0.298 187 F C 1.639 177.348 175.800 -0.152 0.000 1.104 187 F CA 3.680 61.584 58.000 -0.161 0.000 1.232 187 F CB -0.053 38.868 39.000 -0.131 0.000 0.987 187 F HN -0.380 7.806 8.300 -0.040 0.091 0.475 188 L N 0.408 121.692 121.223 0.101 0.000 2.012 188 L HA -0.339 4.099 4.340 0.162 0.000 0.210 188 L C 1.703 178.482 176.870 -0.153 0.000 1.073 188 L CA 3.129 57.966 54.840 -0.006 0.000 0.748 188 L CB -0.136 41.848 42.059 -0.125 0.000 0.891 188 L HN -0.016 8.250 8.230 0.060 0.000 0.431 189 I N -1.874 118.467 120.570 -0.380 0.000 2.226 189 I HA -0.576 3.443 4.170 -0.252 0.000 0.245 189 I C 1.764 177.798 176.117 -0.139 0.000 1.100 189 I CA 2.718 63.831 61.300 -0.311 0.000 1.374 189 I CB -1.483 36.249 38.000 -0.445 0.000 1.057 189 I HN -0.144 7.741 8.210 -0.542 0.000 0.413 190 A N -0.215 122.489 122.820 -0.193 0.000 1.902 190 A HA -0.375 3.866 4.320 -0.132 0.000 0.217 190 A C 1.374 178.862 177.584 -0.160 0.000 1.181 190 A CA 3.285 55.209 52.037 -0.188 0.000 0.623 190 A CB -0.818 18.007 19.000 -0.292 0.000 0.818 190 A HN 0.307 8.208 8.150 -0.239 0.105 0.443 191 D N -2.392 117.906 120.400 -0.170 0.000 2.123 191 D HA -0.168 4.393 4.640 -0.132 0.000 0.200 191 D C 2.572 178.865 176.300 -0.011 0.000 0.976 191 D CA 3.566 57.508 54.000 -0.098 0.000 0.831 191 D CB 0.573 41.344 40.800 -0.048 0.000 0.974 191 D HN -0.704 7.536 8.370 -0.207 0.006 0.469 192 Y N 1.983 122.251 120.300 -0.054 0.000 2.274 192 Y HA -0.351 4.224 4.550 0.042 0.000 0.290 192 Y C 1.452 177.340 175.900 -0.020 0.000 1.145 192 Y CA 3.379 61.478 58.100 -0.001 0.000 1.203 192 Y CB 0.265 38.732 38.460 0.012 0.000 0.984 192 Y HN -0.048 8.314 8.280 0.136 0.000 0.533 193 L N -5.515 115.777 121.223 0.114 0.000 2.599 193 L HA -0.042 4.362 4.340 0.107 0.000 0.230 193 L C -0.336 176.517 176.870 -0.027 0.000 1.141 193 L CA -0.080 54.795 54.840 0.058 0.000 0.877 193 L CB -0.857 41.225 42.059 0.038 0.000 1.009 193 L HN -0.268 8.001 8.230 0.093 0.017 0.447 194 R N -0.580 119.882 120.500 -0.064 0.000 2.490 194 R HA 0.173 4.479 4.340 -0.056 0.000 0.278 194 R C -1.165 175.088 176.300 -0.079 0.000 1.069 194 R CA -2.219 53.839 56.100 -0.069 0.000 1.080 194 R CB -0.557 29.698 30.300 -0.075 0.000 1.030 194 R HN -0.719 7.312 8.270 -0.069 0.197 0.491 195 P HA -0.136 4.250 4.420 -0.058 0.000 0.223 195 P C 0.080 177.344 177.300 -0.061 0.000 1.144 195 P CA 1.575 64.642 63.100 -0.055 0.000 0.783 195 P CB 0.004 31.682 31.700 -0.037 0.000 0.771 196 E N -1.887 118.277 120.200 -0.061 0.000 2.031 196 E HA -0.178 4.147 4.350 -0.043 0.000 0.193 196 E C 0.004 176.559 176.600 -0.075 0.000 0.994 196 E CA 1.155 57.523 56.400 -0.055 0.000 0.800 196 E CB -0.265 29.408 29.700 -0.046 0.000 0.752 196 E HN 0.165 8.439 8.360 -0.060 0.050 0.447 197 K N -1.966 118.365 120.400 -0.114 0.000 3.619 197 K HA -0.254 3.901 4.320 -0.275 0.000 0.275 197 K C -2.455 174.079 176.600 -0.110 0.000 0.993 197 K CA -0.464 55.715 56.287 -0.179 0.000 0.787 197 K CB -1.095 31.298 32.500 -0.178 0.000 1.431 197 K HN -0.452 7.730 8.250 -0.114 0.000 0.451 198 P HA 0.023 4.434 4.420 -0.016 0.000 0.273 198 P C -1.307 176.002 177.300 0.014 0.000 1.250 198 P CA -0.508 62.582 63.100 -0.017 0.000 0.793 198 P CB 0.602 32.303 31.700 0.002 0.000 1.011 199 A N -1.165 121.676 122.820 0.036 0.000 2.498 199 A HA -0.069 4.303 4.320 0.086 0.000 0.239 199 A C 1.105 178.774 177.584 0.141 0.000 1.068 199 A CA 0.160 52.245 52.037 0.079 0.000 0.766 199 A CB 0.957 19.989 19.000 0.053 0.000 1.003 199 A HN -0.060 8.104 8.150 0.023 0.000 0.497 200 F N 4.990 124.984 119.950 0.073 0.000 2.134 200 F HA -0.426 4.225 4.527 0.207 0.000 0.299 200 F C 1.268 177.148 175.800 0.133 0.000 1.097 200 F CA 3.522 61.608 58.000 0.144 0.000 1.264 200 F CB 0.264 39.345 39.000 0.135 0.000 1.001 200 F HN 0.366 8.859 8.300 0.321 0.000 0.479 201 R N -1.526 118.989 120.500 0.025 0.000 2.081 201 R HA -0.287 3.942 4.340 -0.185 0.000 0.235 201 R C 2.306 178.574 176.300 -0.053 0.000 1.131 201 R CA 3.972 60.030 56.100 -0.070 0.000 0.960 201 R CB -0.700 29.613 30.300 0.021 0.000 0.856 201 R HN 0.276 8.658 8.270 0.188 0.000 0.436 202 K N 0.378 120.771 120.400 -0.013 0.000 2.031 202 K HA -0.203 4.121 4.320 0.007 0.000 0.205 202 K C 2.250 178.846 176.600 -0.007 0.000 1.049 202 K CA 3.337 59.624 56.287 0.001 0.000 0.939 202 K CB -0.138 32.370 32.500 0.013 0.000 0.717 202 K HN -0.140 8.117 8.250 0.013 0.000 0.438 203 C N -0.322 118.968 119.300 -0.018 0.000 2.413 203 C HA -0.465 4.010 4.460 0.025 0.000 0.276 203 C C 1.277 176.234 174.990 -0.055 0.000 1.248 203 C CA 4.542 63.556 59.018 -0.006 0.000 1.742 203 C CB -0.220 27.541 27.740 0.035 0.000 2.017 203 C HN 0.415 8.531 8.230 -0.010 0.109 0.481 204 Y N 0.259 120.391 120.300 -0.280 0.000 2.181 204 Y HA -0.529 3.905 4.550 -0.194 0.000 0.288 204 Y C 1.499 177.326 175.900 -0.121 0.000 1.146 204 Y CA 4.100 62.043 58.100 -0.262 0.000 1.164 204 Y CB 0.120 38.313 38.460 -0.446 0.000 0.982 204 Y HN 0.103 8.265 8.280 -0.185 0.006 0.515 205 E N -0.799 119.453 120.200 0.087 0.000 2.110 205 E HA -0.422 4.171 4.350 0.116 -0.174 0.193 205 E C 2.622 179.197 176.600 -0.043 0.000 0.988 205 E CA 2.926 59.357 56.400 0.052 0.000 0.804 205 E CB -0.401 29.326 29.700 0.045 0.000 0.745 205 E HN -0.635 7.774 8.360 0.083 0.000 0.458 206 R N -1.024 119.450 120.500 -0.045 0.000 2.096 206 R HA -0.277 4.042 4.340 -0.036 0.000 0.235 206 R C 2.507 178.743 176.300 -0.106 0.000 1.127 206 R CA 3.116 59.190 56.100 -0.043 0.000 0.968 206 R CB -0.028 30.280 30.300 0.014 0.000 0.861 206 R HN -0.482 7.767 8.270 -0.025 0.006 0.440 207 L N -0.230 120.890 121.223 -0.171 0.000 2.083 207 L HA -0.350 3.847 4.340 -0.238 0.000 0.209 207 L C 1.290 178.019 176.870 -0.234 0.000 1.083 207 L CA 3.315 58.009 54.840 -0.242 0.000 0.752 207 L CB -0.289 41.563 42.059 -0.346 0.000 0.899 207 L HN -0.178 7.850 8.230 -0.176 0.096 0.433 208 E N -1.035 119.011 120.200 -0.257 0.000 2.118 208 E HA -0.468 3.799 4.350 -0.138 0.000 0.195 208 E C 2.277 178.808 176.600 -0.114 0.000 0.992 208 E CA 3.426 59.736 56.400 -0.149 0.000 0.804 208 E CB -0.381 29.277 29.700 -0.070 0.000 0.741 208 E HN -0.325 7.753 8.360 -0.302 0.101 0.458 209 L N -0.991 120.164 121.223 -0.114 0.000 2.017 209 L HA -0.308 3.972 4.340 -0.099 0.000 0.208 209 L C 1.475 178.245 176.870 -0.166 0.000 1.073 209 L CA 2.909 57.681 54.840 -0.113 0.000 0.745 209 L CB -0.424 41.583 42.059 -0.087 0.000 0.894 209 L HN -0.882 7.182 8.230 -0.111 0.100 0.432 210 A N -1.254 121.446 122.820 -0.200 0.000 1.898 210 A HA -0.410 3.742 4.320 -0.281 0.000 0.216 210 A C 1.680 179.055 177.584 -0.350 0.000 1.181 210 A CA 3.071 54.937 52.037 -0.285 0.000 0.620 210 A CB -0.756 17.997 19.000 -0.412 0.000 0.819 210 A HN -0.156 7.806 8.150 -0.188 0.075 0.442 211 A N -1.457 121.268 122.820 -0.158 0.000 1.940 211 A HA -0.433 3.882 4.320 -0.008 0.000 0.219 211 A C 1.923 179.378 177.584 -0.216 0.000 1.176 211 A CA 2.951 54.950 52.037 -0.064 0.000 0.631 211 A CB -0.757 18.296 19.000 0.089 0.000 0.814 211 A HN 0.812 8.777 8.150 -0.106 0.122 0.446 212 R N -2.326 118.059 120.500 -0.192 0.000 2.073 212 R HA -0.329 3.934 4.340 -0.128 0.000 0.234 212 R C 2.248 178.388 176.300 -0.267 0.000 1.134 212 R CA 3.168 59.162 56.100 -0.177 0.000 0.952 212 R CB -0.069 30.149 30.300 -0.136 0.000 0.850 212 R HN -0.267 7.795 8.270 -0.168 0.108 0.433 213 E N -3.259 116.726 120.200 -0.358 0.000 2.077 213 E HA -0.242 3.896 4.350 -0.354 0.000 0.193 213 E C 1.901 178.096 176.600 -0.674 0.000 0.989 213 E CA 2.436 58.549 56.400 -0.478 0.000 0.800 213 E CB 0.194 29.576 29.700 -0.530 0.000 0.746 213 E HN -0.641 7.447 8.360 -0.333 0.072 0.452 214 H N -5.359 113.264 119.070 -0.745 0.000 2.553 214 H HA 0.101 4.324 4.556 -0.555 0.000 0.265 214 H C 0.416 175.360 175.328 -0.640 0.000 0.964 214 H CA 0.751 56.251 56.048 -0.913 0.000 1.156 214 H CB 0.909 29.401 29.762 -2.116 0.000 1.411 214 H HN -0.297 7.490 8.280 -0.821 0.000 0.558 215 G N -0.674 107.904 108.800 -0.370 0.000 2.176 215 G HA2 -0.339 3.557 3.960 -0.099 0.000 0.252 215 G HA3 -0.339 3.573 3.960 -0.080 0.000 0.252 215 G C -0.209 174.712 174.900 0.036 0.000 1.024 215 G CA 0.444 45.469 45.100 -0.126 0.000 0.755 215 G HN 0.025 7.814 8.290 -0.414 0.253 0.507 216 W N -0.911 120.427 121.300 0.063 0.000 2.190 216 W HA -0.228 4.739 4.660 0.089 -0.254 0.330 216 W C -0.088 176.462 176.519 0.051 0.000 1.299 216 W CA -1.850 55.535 57.345 0.066 0.000 1.215 216 W CB 0.223 29.710 29.460 0.044 0.000 1.147 216 W HN -0.250 7.679 8.180 -0.228 0.115 0.563 217 S N 2.330 118.230 115.700 0.333 0.000 2.399 217 S HA 0.186 4.732 4.470 0.125 0.000 0.301 217 S C -0.650 173.959 174.600 0.015 0.000 1.093 217 S CA -0.310 58.001 58.200 0.185 0.000 1.077 217 S CB 0.065 63.446 63.200 0.301 0.000 0.980 217 S HN 0.884 9.866 8.310 0.392 -0.437 0.494 218 I N 2.861 123.402 120.570 -0.048 0.000 2.499 218 I HA 0.389 4.511 4.170 -0.080 0.000 0.296 218 I C -1.691 174.225 176.117 -0.335 0.000 0.992 218 I CA -3.430 57.804 61.300 -0.110 0.000 1.297 218 I CB -0.091 37.921 38.000 0.019 0.000 1.410 218 I HN -0.243 7.974 8.210 0.012 0.000 0.507 219 P HA 0.184 4.211 4.420 -0.655 0.000 0.276 219 P C -0.824 176.455 177.300 -0.036 0.000 1.261 219 P CA -0.772 62.100 63.100 -0.380 0.000 0.800 219 P CB 0.982 32.540 31.700 -0.237 0.000 1.066 220 S N -0.705 114.975 115.700 -0.032 0.000 2.560 220 S HA -0.208 4.260 4.470 -0.004 0.000 0.284 220 S C 1.810 176.417 174.600 0.012 0.000 1.327 220 S CA -0.434 57.766 58.200 0.000 0.000 1.055 220 S CB 0.773 63.974 63.200 0.001 0.000 0.868 220 S HN 0.323 8.596 8.310 -0.062 0.000 0.506 221 R N 5.861 126.276 120.500 -0.142 0.000 2.117 221 R HA -0.373 3.797 4.340 -0.283 0.000 0.243 221 R C 1.742 178.095 176.300 0.088 0.000 1.143 221 R CA 3.533 59.490 56.100 -0.238 0.000 0.968 221 R CB -0.312 29.679 30.300 -0.515 0.000 0.863 221 R HN 0.654 8.811 8.270 -0.189 0.000 0.444 222 A N -2.113 120.744 122.820 0.062 0.000 1.940 222 A HA -0.184 4.235 4.320 0.165 0.000 0.219 222 A C 2.071 179.740 177.584 0.141 0.000 1.176 222 A CA 3.113 55.221 52.037 0.118 0.000 0.631 222 A CB -1.064 17.977 19.000 0.067 0.000 0.814 222 A HN -0.307 7.837 8.150 0.004 0.009 0.446 223 T N 1.020 115.638 114.554 0.107 0.000 2.821 223 T HA -0.346 4.037 4.350 0.055 0.000 0.267 223 T C 1.677 176.466 174.700 0.149 0.000 1.046 223 T CA 3.722 65.874 62.100 0.087 0.000 1.139 223 T CB -0.409 68.492 68.868 0.055 0.000 0.871 223 T HN -0.574 7.616 8.240 0.081 0.098 0.454 224 A N 1.794 124.788 122.820 0.290 0.000 1.845 224 A HA -0.224 4.440 4.320 0.573 0.000 0.215 224 A C 1.740 179.602 177.584 0.463 0.000 1.195 224 A CA 3.027 55.391 52.037 0.545 0.000 0.616 224 A CB -0.908 18.552 19.000 0.766 0.000 0.832 224 A HN -0.357 7.872 8.150 0.267 0.082 0.443 225 F N -0.302 119.758 119.950 0.183 0.000 2.171 225 F HA -0.395 3.887 4.527 -0.408 0.000 0.300 225 F C 1.524 177.265 175.800 -0.098 0.000 1.090 225 F CA 2.365 60.234 58.000 -0.218 0.000 1.293 225 F CB 0.142 38.867 39.000 -0.458 0.000 1.013 225 F HN -0.502 8.121 8.300 0.537 0.000 0.486 226 R N -1.172 119.227 120.500 -0.168 0.000 2.094 226 R HA -0.513 3.586 4.340 -0.402 0.000 0.239 226 R C 2.410 178.557 176.300 -0.255 0.000 1.137 226 R CA 4.123 60.068 56.100 -0.259 0.000 0.943 226 R CB -0.260 29.999 30.300 -0.067 0.000 0.850 226 R HN -0.468 7.843 8.270 0.083 0.008 0.433 227 R N -1.743 118.698 120.500 -0.098 0.000 2.115 227 R HA -0.263 4.031 4.340 -0.077 0.000 0.230 227 R C 2.358 178.633 176.300 -0.040 0.000 1.111 227 R CA 3.478 59.559 56.100 -0.032 0.000 0.976 227 R CB -0.323 29.989 30.300 0.020 0.000 0.870 227 R HN -0.616 7.644 8.270 -0.016 0.000 0.445 228 I N -2.638 117.855 120.570 -0.127 0.000 2.361 228 I HA -0.368 3.702 4.170 -0.166 0.000 0.251 228 I C 1.549 177.458 176.117 -0.348 0.000 1.133 228 I CA 2.967 64.101 61.300 -0.276 0.000 1.413 228 I CB -1.111 36.617 38.000 -0.455 0.000 1.073 228 I HN -0.830 7.184 8.210 -0.119 0.124 0.424 229 Q N -2.261 117.248 119.800 -0.485 0.000 2.119 229 Q HA -0.339 3.802 4.340 -0.333 0.000 0.201 229 Q C 2.286 178.167 176.000 -0.197 0.000 0.972 229 Q CA 2.578 58.157 55.803 -0.372 0.000 0.847 229 Q CB -0.322 28.164 28.738 -0.419 0.000 0.903 229 Q HN -0.568 7.211 8.270 -0.616 0.122 0.433 230 Q N -3.726 115.976 119.800 -0.162 0.000 2.364 230 Q HA -0.214 4.075 4.340 -0.086 0.000 0.207 230 Q C 1.553 177.516 176.000 -0.061 0.000 0.970 230 Q CA 1.376 57.124 55.803 -0.092 0.000 0.888 230 Q CB -0.042 28.652 28.738 -0.072 0.000 0.951 230 Q HN -0.653 7.393 8.270 -0.191 0.111 0.469 231 L N -2.190 118.995 121.223 -0.063 0.000 1.913 231 L HA -0.204 4.131 4.340 -0.009 0.000 0.217 231 L C 0.720 177.570 176.870 -0.033 0.000 1.086 231 L CA 1.838 56.658 54.840 -0.033 0.000 0.772 231 L CB 0.432 42.465 42.059 -0.043 0.000 0.887 231 L HN -0.697 7.313 8.230 -0.096 0.162 0.432 232 D N -7.861 112.517 120.400 -0.038 0.000 2.912 232 D HA 0.098 4.721 4.640 -0.029 0.000 0.263 232 D C -0.971 175.321 176.300 -0.012 0.000 1.152 232 D CA -0.468 53.518 54.000 -0.023 0.000 0.728 232 D CB 1.743 42.538 40.800 -0.009 0.000 1.337 232 D HN -0.353 7.986 8.370 -0.052 0.000 0.435 233 E N 0.464 120.661 120.200 -0.005 0.000 2.150 233 E HA -0.309 4.050 4.350 0.014 0.000 0.193 233 E C 1.123 177.736 176.600 0.022 0.000 0.985 233 E CA 2.729 59.135 56.400 0.010 0.000 0.814 233 E CB 0.080 29.785 29.700 0.009 0.000 0.752 233 E HN 0.538 8.893 8.360 -0.009 0.000 0.466 234 A N -1.085 121.744 122.820 0.015 0.000 2.019 234 A HA -0.226 4.106 4.320 0.021 0.000 0.219 234 A C 1.924 179.526 177.584 0.032 0.000 1.164 234 A CA 2.673 54.722 52.037 0.020 0.000 0.644 234 A CB -0.644 18.364 19.000 0.013 0.000 0.805 234 A HN -0.425 7.875 8.150 0.008 -0.144 0.449 235 M N -1.689 117.931 119.600 0.033 0.000 2.108 235 M HA -0.282 4.228 4.480 0.050 0.000 0.261 235 M C 1.647 178.011 176.300 0.106 0.000 1.066 235 M CA 2.820 58.153 55.300 0.055 0.000 1.107 235 M CB -0.796 31.821 32.600 0.028 0.000 1.356 235 M HN -0.476 7.661 8.290 0.020 0.165 0.406 236 V N -1.268 118.711 119.914 0.107 0.000 2.407 236 V HA -0.462 3.794 4.120 0.225 0.000 0.248 236 V C 1.853 177.995 176.094 0.080 0.000 1.055 236 V CA 4.048 66.430 62.300 0.137 0.000 1.049 236 V CB -0.751 31.138 31.823 0.111 0.000 0.662 236 V HN -0.387 7.742 8.190 0.075 0.106 0.455 237 V N -0.555 119.392 119.914 0.054 0.000 2.626 237 V HA -0.453 3.684 4.120 0.028 0.000 0.252 237 V C 1.741 177.853 176.094 0.030 0.000 1.067 237 V CA 2.854 65.174 62.300 0.033 0.000 1.081 237 V CB -1.184 30.653 31.823 0.025 0.000 0.686 237 V HN -0.810 7.316 8.190 0.052 0.095 0.468 238 A N -0.394 122.451 122.820 0.040 0.000 1.940 238 A HA -0.200 4.133 4.320 0.022 0.000 0.219 238 A C 0.675 178.275 177.584 0.026 0.000 1.176 238 A CA 2.611 54.667 52.037 0.033 0.000 0.631 238 A CB -0.659 18.368 19.000 0.045 0.000 0.814 238 A HN 0.072 8.113 8.150 0.051 0.139 0.446 239 C N -2.436 116.883 119.300 0.032 0.000 2.541 239 C HA -0.188 4.427 4.460 -0.007 -0.160 0.282 239 C C 1.333 176.312 174.990 -0.019 0.000 1.263 239 C CA 2.523 61.538 59.018 -0.005 0.000 1.709 239 C CB 1.005 28.719 27.740 -0.045 0.000 2.097 239 C HN -0.636 7.620 8.230 0.058 0.009 0.480 240 R N -1.975 118.515 120.500 -0.016 0.000 2.325 240 R HA -0.078 4.247 4.340 -0.025 0.000 0.214 240 R C -0.478 175.818 176.300 -0.006 0.000 0.961 240 R CA -0.295 55.795 56.100 -0.017 0.000 1.086 240 R CB -0.381 29.911 30.300 -0.014 0.000 1.037 240 R HN -0.584 7.681 8.270 -0.009 0.000 0.493 241 E N 0.943 121.142 120.200 -0.001 0.000 2.395 241 E HA -0.303 4.033 4.350 0.004 0.016 0.237 241 E C -0.518 176.081 176.600 -0.002 0.000 1.254 241 E CA 0.609 57.010 56.400 0.001 0.000 0.965 241 E CB -0.808 28.894 29.700 0.003 0.000 1.068 241 E HN -0.491 7.774 8.360 0.001 0.096 0.471 242 G N 0.000 108.799 108.800 -0.002 0.000 0.000 242 G HA2 0.000 nan 3.960 nan 0.000 0.000 242 G HA3 0.000 3.957 3.960 -0.005 0.000 0.000 242 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 242 G HN 0.000 8.289 8.290 -0.001 0.000 0.000