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 1koy_1_A DATA FIRST_RESID 239 DATA SEQUENCE SHILTALREK QAPELSLSSQ DLELVTKEDP KALAVALNWD IKKTETVQEA DATA SEQUENCE CERELALRLQ QT 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 239 S HA 0.000 4.437 4.470 -0.055 0.000 0.327 239 S C 0.000 174.536 174.600 -0.107 0.000 1.055 239 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 239 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 240 H N 3.372 122.447 119.070 0.009 0.000 2.421 240 H HA -0.093 4.472 4.556 0.015 0.000 0.298 240 H C 2.351 177.688 175.328 0.015 0.000 1.087 240 H CA 2.969 59.024 56.048 0.012 0.000 1.330 240 H CB -0.123 29.645 29.762 0.010 0.000 1.388 240 H HN 0.335 8.620 8.280 0.008 0.000 0.526 241 I N -0.760 119.889 120.570 0.133 0.000 2.480 241 I HA -0.212 4.006 4.170 0.080 0.000 0.251 241 I C 2.013 178.159 176.117 0.048 0.000 1.124 241 I CA 1.978 63.324 61.300 0.078 0.000 1.444 241 I CB -0.528 37.506 38.000 0.058 0.000 1.098 241 I HN -0.208 8.068 8.210 0.143 0.020 0.428 242 L N -0.284 120.956 121.223 0.028 0.000 2.093 242 L HA -0.413 3.927 4.340 -0.001 0.000 0.208 242 L C 1.678 178.561 176.870 0.022 0.000 1.085 242 L CA 3.279 58.123 54.840 0.007 0.000 0.755 242 L CB -0.232 41.818 42.059 -0.014 0.000 0.904 242 L HN -0.370 7.804 8.230 0.030 0.074 0.435 243 T N -0.306 114.259 114.554 0.019 0.000 2.684 243 T HA -0.462 3.908 4.350 0.034 0.000 0.267 243 T C 1.500 176.243 174.700 0.070 0.000 1.036 243 T CA 4.780 66.899 62.100 0.032 0.000 1.148 243 T CB 0.025 68.894 68.868 0.002 0.000 0.863 243 T HN 0.514 8.641 8.240 0.004 0.116 0.436 244 A N -0.261 122.602 122.820 0.072 0.000 1.968 244 A HA -0.228 4.143 4.320 0.085 0.000 0.217 244 A C 1.469 179.127 177.584 0.123 0.000 1.169 244 A CA 2.554 54.643 52.037 0.087 0.000 0.638 244 A CB -0.434 18.610 19.000 0.074 0.000 0.812 244 A HN -0.574 7.614 8.150 0.063 0.000 0.446 245 L N -2.774 118.512 121.223 0.105 0.000 2.027 245 L HA -0.288 4.133 4.340 0.135 0.000 0.206 245 L C 2.349 179.351 176.870 0.219 0.000 1.074 245 L CA 2.455 57.362 54.840 0.113 0.000 0.745 245 L CB 0.074 42.145 42.059 0.020 0.000 0.898 245 L HN -0.339 7.810 8.230 0.074 0.126 0.433 246 R N -4.441 116.167 120.500 0.180 0.000 2.285 246 R HA -0.212 4.220 4.340 0.103 -0.029 0.213 246 R C 0.743 177.457 176.300 0.689 0.000 1.068 246 R CA 2.100 58.397 56.100 0.328 0.000 1.004 246 R CB -0.368 30.030 30.300 0.163 0.000 0.873 246 R HN 0.295 8.518 8.270 0.106 0.111 0.467 247 E N -0.423 120.015 120.200 0.396 0.000 2.949 247 E HA 0.066 4.499 4.350 0.137 0.000 0.182 247 E C -0.396 176.274 176.600 0.116 0.000 1.154 247 E CA 0.906 57.424 56.400 0.197 0.000 1.205 247 E CB 1.930 31.693 29.700 0.104 0.000 1.865 247 E HN -0.642 7.699 8.360 0.292 0.194 0.516 248 K N -1.366 119.096 120.400 0.104 0.000 3.253 248 K HA 0.301 4.657 4.320 0.060 0.000 0.174 248 K C -1.658 174.990 176.600 0.081 0.000 1.071 248 K CA -1.424 54.903 56.287 0.067 0.000 0.836 248 K CB -0.913 31.601 32.500 0.022 0.000 0.922 248 K HN -0.551 7.708 8.250 0.106 0.054 0.565 249 Q N 1.217 121.087 119.800 0.117 0.000 2.279 249 Q HA -0.109 4.273 4.340 0.070 0.000 0.256 249 Q C -1.123 174.924 176.000 0.079 0.000 0.937 249 Q CA -0.583 55.274 55.803 0.089 0.000 0.933 249 Q CB 1.488 30.280 28.738 0.090 0.000 1.189 249 Q HN -0.132 8.242 8.270 0.172 0.000 0.417 250 A N 7.200 130.053 122.820 0.055 0.000 2.650 250 A HA 0.606 5.175 4.320 0.052 -0.218 0.320 250 A C -2.189 175.419 177.584 0.040 0.000 1.466 250 A CA -3.255 48.809 52.037 0.045 0.000 1.099 250 A CB 0.126 19.145 19.000 0.032 0.000 1.136 250 A HN 0.307 8.486 8.150 0.048 0.000 0.532 251 P HA 0.159 4.597 4.420 0.029 0.000 0.244 251 P C -1.065 176.253 177.300 0.030 0.000 1.632 251 P CA -0.354 62.767 63.100 0.035 0.000 0.944 251 P CB 0.033 31.756 31.700 0.039 0.000 1.569 252 E N -3.777 116.440 120.200 0.028 0.000 2.329 252 E HA -0.022 4.600 4.350 0.022 -0.259 0.189 252 E C 0.060 176.670 176.600 0.017 0.000 0.997 252 E CA 0.969 57.383 56.400 0.022 0.000 1.062 252 E CB -0.201 29.513 29.700 0.023 0.000 1.260 252 E HN -0.699 7.548 8.360 0.029 0.130 0.490 253 L N -2.322 118.911 121.223 0.017 0.000 2.803 253 L HA 0.184 4.531 4.340 0.012 0.000 0.246 253 L C 0.776 177.655 176.870 0.014 0.000 1.100 253 L CA 0.899 55.747 54.840 0.013 0.000 0.919 253 L CB 0.501 42.567 42.059 0.011 0.000 1.285 253 L HN -0.223 8.018 8.230 0.019 0.000 0.522 254 S N -1.036 114.674 115.700 0.017 0.000 2.428 254 S HA -0.165 4.314 4.470 0.014 0.000 0.230 254 S C 0.436 175.046 174.600 0.017 0.000 1.014 254 S CA 1.711 59.921 58.200 0.017 0.000 0.957 254 S CB 0.139 63.352 63.200 0.021 0.000 0.784 254 S HN -0.429 7.892 8.310 0.019 0.000 0.499 255 L N -0.068 121.165 121.223 0.018 0.000 2.475 255 L HA -0.050 4.299 4.340 0.016 0.000 0.253 255 L C -0.721 176.156 176.870 0.012 0.000 1.198 255 L CA 0.120 54.970 54.840 0.016 0.000 0.814 255 L CB 1.071 43.141 42.059 0.018 0.000 1.134 255 L HN -0.613 7.607 8.230 0.019 0.022 0.478 256 S N -2.514 113.192 115.700 0.010 0.000 2.618 256 S HA 0.214 4.689 4.470 0.007 0.000 0.284 256 S C 1.218 175.822 174.600 0.007 0.000 1.102 256 S CA -0.334 57.870 58.200 0.007 0.000 0.984 256 S CB 1.284 64.487 63.200 0.005 0.000 1.280 256 S HN -0.181 8.135 8.310 0.010 0.000 0.525 257 S N 0.911 116.614 115.700 0.005 0.000 2.343 257 S HA -0.249 4.224 4.470 0.005 0.000 0.219 257 S C 1.848 176.451 174.600 0.004 0.000 1.033 257 S CA 3.972 62.175 58.200 0.004 0.000 1.014 257 S CB -0.253 62.949 63.200 0.003 0.000 0.915 257 S HN 0.477 8.790 8.310 0.004 0.000 0.435 258 Q N 0.663 120.466 119.800 0.004 0.000 2.187 258 Q HA -0.103 4.239 4.340 0.003 0.000 0.199 258 Q C 1.894 177.897 176.000 0.004 0.000 0.957 258 Q CA 3.099 58.904 55.803 0.003 0.000 0.857 258 Q CB -0.441 28.299 28.738 0.002 0.000 0.929 258 Q HN 0.378 8.650 8.270 0.003 0.000 0.453 259 D N 0.682 121.085 120.400 0.006 0.000 2.084 259 D HA -0.168 4.477 4.640 0.007 0.000 0.196 259 D C 2.294 178.599 176.300 0.009 0.000 0.985 259 D CA 3.033 57.038 54.000 0.008 0.000 0.826 259 D CB -0.336 40.470 40.800 0.010 0.000 0.978 259 D HN 0.063 8.436 8.370 0.006 0.000 0.456 260 L N -1.435 119.794 121.223 0.009 0.000 2.131 260 L HA -0.367 3.981 4.340 0.013 0.000 0.210 260 L C 2.118 178.992 176.870 0.007 0.000 1.092 260 L CA 3.433 58.279 54.840 0.010 0.000 0.759 260 L CB 0.045 42.110 42.059 0.010 0.000 0.903 260 L HN -0.112 8.014 8.230 0.009 0.109 0.435 261 E N -0.024 120.179 120.200 0.005 0.000 2.015 261 E HA -0.329 4.023 4.350 0.004 0.000 0.191 261 E C 2.552 179.153 176.600 0.002 0.000 0.991 261 E CA 3.373 59.775 56.400 0.003 0.000 0.802 261 E CB 0.051 29.753 29.700 0.003 0.000 0.759 261 E HN -0.712 7.540 8.360 0.005 0.111 0.447 262 L N -1.111 120.113 121.223 0.001 0.000 2.127 262 L HA -0.277 4.062 4.340 -0.002 0.000 0.211 262 L C 2.723 179.592 176.870 -0.002 0.000 1.089 262 L CA 2.832 57.672 54.840 -0.001 0.000 0.757 262 L CB 0.228 42.287 42.059 -0.000 0.000 0.899 262 L HN 0.281 8.398 8.230 0.002 0.115 0.434 263 V N -0.871 119.044 119.914 0.001 0.000 2.453 263 V HA -0.278 3.994 4.120 -0.005 -0.155 0.247 263 V C 1.768 177.862 176.094 -0.000 0.000 1.048 263 V CA 3.805 66.105 62.300 0.001 0.000 1.049 263 V CB 0.389 32.217 31.823 0.008 0.000 0.672 263 V HN 0.136 8.130 8.190 0.004 0.198 0.457 264 T N 0.190 114.745 114.554 0.002 0.000 2.977 264 T HA -0.270 4.083 4.350 0.005 0.000 0.271 264 T C 0.027 174.726 174.700 -0.002 0.000 1.105 264 T CA 3.745 65.847 62.100 0.002 0.000 1.116 264 T CB 0.078 68.948 68.868 0.004 0.000 0.878 264 T HN -0.194 7.840 8.240 0.003 0.209 0.509 265 K N -1.836 118.561 120.400 -0.004 0.000 2.358 265 K HA 0.100 4.416 4.320 -0.007 0.000 0.197 265 K C -0.507 176.085 176.600 -0.013 0.000 1.025 265 K CA -0.734 55.549 56.287 -0.008 0.000 1.104 265 K CB 0.514 33.010 32.500 -0.007 0.000 0.855 265 K HN -0.829 7.230 8.250 -0.004 0.188 0.531 266 E N 1.756 121.946 120.200 -0.016 0.000 2.053 266 E HA -0.157 4.176 4.350 -0.029 0.000 0.297 266 E C -0.950 175.631 176.600 -0.031 0.000 1.173 266 E CA -0.071 56.313 56.400 -0.027 0.000 1.219 266 E CB -1.021 28.661 29.700 -0.031 0.000 1.103 266 E HN -0.343 7.779 8.360 -0.011 0.231 0.476 267 D N 3.518 123.901 120.400 -0.027 0.000 2.419 267 D HA -0.104 4.524 4.640 -0.019 0.000 0.236 267 D C -0.176 176.101 176.300 -0.038 0.000 1.165 267 D CA 1.120 55.104 54.000 -0.026 0.000 0.882 267 D CB 0.233 41.020 40.800 -0.021 0.000 1.201 267 D HN 0.029 8.330 8.370 -0.024 0.054 0.443 268 P HA -0.306 4.085 4.420 -0.049 0.000 0.218 268 P C 0.772 178.040 177.300 -0.054 0.000 1.147 268 P CA 2.701 65.777 63.100 -0.041 0.000 0.827 268 P CB 0.195 31.881 31.700 -0.022 0.000 0.778 269 K N -2.952 117.422 120.400 -0.045 0.000 2.103 269 K HA -0.188 4.105 4.320 -0.046 0.000 0.204 269 K C 1.828 178.391 176.600 -0.061 0.000 1.052 269 K CA 2.877 59.136 56.287 -0.046 0.000 0.945 269 K CB -0.653 31.827 32.500 -0.033 0.000 0.722 269 K HN 0.207 8.394 8.250 -0.036 0.042 0.443 270 A N -1.107 121.675 122.820 -0.063 0.000 1.871 270 A HA 0.124 4.403 4.320 -0.069 0.000 0.211 270 A C 1.764 179.282 177.584 -0.110 0.000 1.207 270 A CA 2.655 54.649 52.037 -0.073 0.000 0.620 270 A CB -0.509 18.458 19.000 -0.055 0.000 0.860 270 A HN -0.225 7.795 8.150 -0.055 0.098 0.450 271 L N -3.368 117.785 121.223 -0.118 0.000 2.081 271 L HA -0.393 3.839 4.340 -0.179 0.000 0.212 271 L C 1.725 178.430 176.870 -0.276 0.000 1.080 271 L CA 2.965 57.697 54.840 -0.180 0.000 0.754 271 L CB -1.480 40.491 42.059 -0.147 0.000 0.893 271 L HN -0.180 7.996 8.230 -0.090 0.000 0.433 272 A N -1.598 121.096 122.820 -0.210 0.000 1.859 272 A HA -0.431 3.722 4.320 -0.278 0.000 0.218 272 A C 1.908 179.332 177.584 -0.267 0.000 1.209 272 A CA 2.945 54.845 52.037 -0.227 0.000 0.639 272 A CB -0.902 18.024 19.000 -0.124 0.000 0.835 272 A HN -0.485 7.467 8.150 -0.147 0.110 0.450 273 V N -0.879 118.928 119.914 -0.179 0.000 2.220 273 V HA -0.482 3.555 4.120 -0.138 0.000 0.246 273 V C 1.876 177.850 176.094 -0.199 0.000 1.049 273 V CA 3.482 65.690 62.300 -0.153 0.000 1.003 273 V CB -0.114 31.651 31.823 -0.097 0.000 0.634 273 V HN -0.844 7.262 8.190 -0.140 0.000 0.444 274 A N -1.384 121.321 122.820 -0.191 0.000 2.139 274 A HA -0.181 4.062 4.320 -0.128 0.000 0.221 274 A C 0.820 178.221 177.584 -0.304 0.000 1.159 274 A CA 2.704 54.631 52.037 -0.184 0.000 0.662 274 A CB -0.188 18.730 19.000 -0.137 0.000 0.796 274 A HN -0.309 7.744 8.150 -0.161 0.000 0.463 275 L N -5.676 115.203 121.223 -0.572 0.000 3.288 275 L HA 0.106 3.921 4.340 -0.875 0.000 0.293 275 L C -0.665 175.247 176.870 -1.597 0.000 1.294 275 L CA -0.881 53.193 54.840 -1.277 0.000 1.006 275 L CB -0.377 40.587 42.059 -1.826 0.000 1.407 275 L HN -0.477 7.253 8.230 -0.495 0.203 0.592 276 N N 2.785 121.110 118.700 -0.625 0.000 2.102 276 N HA -0.372 4.330 4.740 -0.243 -0.107 0.279 276 N C -1.274 174.218 175.510 -0.029 0.000 1.369 276 N CA 1.758 54.642 53.050 -0.277 0.000 1.045 276 N CB -0.824 37.617 38.487 -0.077 0.000 1.470 276 N HN 0.048 8.019 8.380 -0.408 0.165 0.481 277 W N 3.468 124.767 121.300 -0.002 0.000 3.163 277 W HA 0.169 4.828 4.660 -0.002 0.000 0.395 277 W C -1.469 175.050 176.519 -0.001 0.000 1.100 277 W CA -1.782 55.562 57.345 -0.001 0.000 1.134 277 W CB 0.246 29.705 29.460 -0.001 0.000 1.496 277 W HN -0.527 7.532 8.180 -0.204 -0.001 0.605 278 D N 0.064 120.635 120.400 0.285 0.000 2.372 278 D HA 0.066 4.771 4.640 0.108 0.000 0.243 278 D C 1.576 177.963 176.300 0.145 0.000 1.121 278 D CA -0.321 53.771 54.000 0.154 0.000 0.898 278 D CB 1.707 42.575 40.800 0.114 0.000 1.202 278 D HN -0.057 8.508 8.370 0.325 0.000 0.428 279 I N 5.976 126.593 120.570 0.078 0.000 2.179 279 I HA -0.430 3.764 4.170 0.040 0.000 0.242 279 I C 0.966 177.128 176.117 0.074 0.000 1.088 279 I CA 3.604 64.936 61.300 0.055 0.000 1.357 279 I CB 0.393 38.408 38.000 0.025 0.000 1.051 279 I HN 0.411 8.657 8.210 0.060 0.000 0.409 280 K N -0.314 120.127 120.400 0.068 0.000 2.152 280 K HA -0.439 3.912 4.320 0.052 0.000 0.206 280 K C 1.758 178.412 176.600 0.090 0.000 1.048 280 K CA 3.558 59.882 56.287 0.063 0.000 0.933 280 K CB -0.553 31.975 32.500 0.046 0.000 0.721 280 K HN -0.050 8.349 8.250 0.060 -0.113 0.447 281 K N -2.878 117.600 120.400 0.129 0.000 2.076 281 K HA -0.186 4.197 4.320 0.105 0.000 0.204 281 K C 2.459 179.254 176.600 0.324 0.000 1.051 281 K CA 2.704 59.093 56.287 0.171 0.000 0.949 281 K CB -0.304 32.293 32.500 0.163 0.000 0.726 281 K HN -0.357 7.843 8.250 0.129 0.127 0.443 282 T N 0.819 115.616 114.554 0.405 0.000 2.904 282 T HA -0.266 4.630 4.350 0.910 0.000 0.267 282 T C 1.712 176.526 174.700 0.190 0.000 1.059 282 T CA 4.269 66.611 62.100 0.403 0.000 1.137 282 T CB -0.075 68.776 68.868 -0.029 0.000 0.879 282 T HN 0.631 8.854 8.240 0.297 0.195 0.467 283 E N 0.169 120.440 120.200 0.118 0.000 2.152 283 E HA -0.234 4.145 4.350 0.048 0.000 0.192 283 E C 1.948 178.598 176.600 0.084 0.000 0.983 283 E CA 3.102 59.545 56.400 0.071 0.000 0.818 283 E CB -0.219 29.509 29.700 0.046 0.000 0.758 283 E HN 0.673 8.986 8.360 0.119 0.118 0.467 284 T N 2.810 117.426 114.554 0.103 0.000 2.746 284 T HA -0.280 4.105 4.350 0.058 0.000 0.267 284 T C 2.070 176.825 174.700 0.092 0.000 1.039 284 T CA 4.776 66.924 62.100 0.080 0.000 1.142 284 T CB -0.469 68.439 68.868 0.066 0.000 0.866 284 T HN -0.560 7.650 8.240 0.121 0.103 0.444 285 V N 1.169 121.175 119.914 0.155 0.000 2.407 285 V HA -0.515 3.668 4.120 0.106 0.000 0.248 285 V C 1.377 177.546 176.094 0.126 0.000 1.055 285 V CA 4.176 66.575 62.300 0.166 0.000 1.049 285 V CB -0.337 31.690 31.823 0.339 0.000 0.662 285 V HN -0.655 7.664 8.190 0.215 0.000 0.455 286 Q N -0.862 119.006 119.800 0.112 0.000 2.187 286 Q HA -0.326 4.053 4.340 0.064 0.000 0.199 286 Q C 2.186 178.215 176.000 0.048 0.000 0.957 286 Q CA 3.234 59.077 55.803 0.066 0.000 0.857 286 Q CB -0.222 28.541 28.738 0.041 0.000 0.929 286 Q HN -0.461 7.782 8.270 0.131 0.106 0.453 287 E N 0.510 120.739 120.200 0.049 0.000 2.106 287 E HA -0.267 4.100 4.350 0.028 0.000 0.192 287 E C 1.899 178.517 176.600 0.031 0.000 0.984 287 E CA 2.941 59.362 56.400 0.035 0.000 0.806 287 E CB 0.019 29.739 29.700 0.034 0.000 0.750 287 E HN 0.363 8.550 8.360 0.061 0.210 0.458 288 A N -1.171 121.672 122.820 0.037 0.000 1.929 288 A HA -0.139 4.195 4.320 0.024 0.000 0.216 288 A C 1.928 179.530 177.584 0.029 0.000 1.176 288 A CA 3.253 55.308 52.037 0.030 0.000 0.628 288 A CB -0.848 18.171 19.000 0.031 0.000 0.816 288 A HN 0.184 8.347 8.150 0.048 0.015 0.444 289 C N -1.524 117.798 119.300 0.037 0.000 2.413 289 C HA -0.249 4.388 4.460 0.032 -0.158 0.276 289 C C 2.425 177.429 174.990 0.024 0.000 1.248 289 C CA 3.218 62.256 59.018 0.033 0.000 1.742 289 C CB -0.943 26.821 27.740 0.040 0.000 2.017 289 C HN -0.423 7.752 8.230 0.046 0.083 0.481 290 E N 1.872 122.086 120.200 0.022 0.000 2.046 290 E HA -0.297 4.062 4.350 0.015 0.000 0.190 290 E C 1.840 178.448 176.600 0.014 0.000 0.982 290 E CA 2.928 59.338 56.400 0.016 0.000 0.800 290 E CB -0.359 29.350 29.700 0.015 0.000 0.756 290 E HN -0.520 7.845 8.360 0.025 0.011 0.449 291 R N -1.520 118.989 120.500 0.015 0.000 2.139 291 R HA -0.343 4.004 4.340 0.011 0.000 0.243 291 R C 2.586 178.893 176.300 0.012 0.000 1.145 291 R CA 3.014 59.121 56.100 0.013 0.000 0.976 291 R CB -0.358 29.950 30.300 0.013 0.000 0.866 291 R HN -0.572 7.709 8.270 0.018 0.000 0.449 292 E N -0.688 119.520 120.200 0.013 0.000 2.112 292 E HA -0.206 4.150 4.350 0.010 0.000 0.190 292 E C 2.088 178.695 176.600 0.011 0.000 0.979 292 E CA 3.089 59.496 56.400 0.012 0.000 0.814 292 E CB -0.291 29.418 29.700 0.014 0.000 0.762 292 E HN -0.602 7.741 8.360 0.016 0.027 0.460 293 L N 1.082 122.312 121.223 0.012 0.000 1.997 293 L HA -0.340 4.006 4.340 0.010 0.000 0.216 293 L C 1.872 178.747 176.870 0.008 0.000 1.074 293 L CA 3.412 58.258 54.840 0.010 0.000 0.763 293 L CB -0.494 41.572 42.059 0.010 0.000 0.890 293 L HN -0.548 7.594 8.230 0.013 0.096 0.434 294 A N -2.903 119.922 122.820 0.008 0.000 1.970 294 A HA -0.194 4.129 4.320 0.006 0.000 0.216 294 A C 1.900 179.487 177.584 0.006 0.000 1.170 294 A CA 2.668 54.708 52.037 0.006 0.000 0.645 294 A CB -0.695 18.309 19.000 0.006 0.000 0.816 294 A HN -0.448 7.707 8.150 0.009 0.000 0.447 295 L N -0.547 120.680 121.223 0.007 0.000 2.046 295 L HA -0.338 4.005 4.340 0.005 0.000 0.208 295 L C 1.979 178.852 176.870 0.006 0.000 1.077 295 L CA 3.257 58.101 54.840 0.006 0.000 0.747 295 L CB 0.089 42.151 42.059 0.007 0.000 0.896 295 L HN -0.633 7.527 8.230 0.008 0.075 0.432 296 R N -2.320 118.184 120.500 0.006 0.000 2.153 296 R HA -0.202 4.141 4.340 0.005 0.000 0.218 296 R C 2.281 178.584 176.300 0.005 0.000 1.072 296 R CA 1.850 57.954 56.100 0.006 0.000 0.990 296 R CB -0.401 29.903 30.300 0.007 0.000 0.889 296 R HN 0.235 8.403 8.270 0.007 0.107 0.452 297 L N -1.342 119.884 121.223 0.005 0.000 2.109 297 L HA -0.072 4.270 4.340 0.004 0.000 0.207 297 L C 2.371 179.243 176.870 0.004 0.000 1.086 297 L CA 2.574 57.416 54.840 0.004 0.000 0.760 297 L CB -0.070 41.992 42.059 0.004 0.000 0.910 297 L HN -0.662 7.436 8.230 0.006 0.135 0.437 298 Q N -1.628 118.174 119.800 0.004 0.000 2.435 298 Q HA -0.204 4.138 4.340 0.003 0.000 0.207 298 Q C 1.819 177.821 176.000 0.003 0.000 0.956 298 Q CA 2.018 57.823 55.803 0.003 0.000 0.917 298 Q CB -0.480 28.260 28.738 0.003 0.000 0.997 298 Q HN 0.227 8.397 8.270 0.004 0.102 0.497 299 Q N -2.087 117.715 119.800 0.003 0.000 2.226 299 Q HA -0.165 4.177 4.340 0.003 0.000 0.204 299 Q C 0.361 176.362 176.000 0.003 0.000 0.975 299 Q CA 1.713 57.518 55.803 0.003 0.000 0.866 299 Q CB 0.505 29.245 28.738 0.003 0.000 0.915 299 Q HN -0.265 7.848 8.270 0.004 0.160 0.440 300 T N 0.000 114.556 114.554 0.003 0.000 0.000 300 T HA 0.000 4.351 4.350 0.002 0.000 0.000 300 T CA 0.000 62.101 62.100 0.002 0.000 0.000 300 T CB 0.000 68.869 68.868 0.002 0.000 0.000 300 T HN 0.000 8.207 8.240 0.003 0.034 0.000