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 1aa3_1_A DATA FIRST_RESID 268 DATA SEQUENCE INFYGELVDL GVKEKLIEKA GAWYSYKGEK IGQGKANATA WLKDNPETAK DATA SEQUENCE EIEKKVRELL LSN 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 268 I HA 0.000 4.095 4.170 -0.126 0.000 0.288 268 I C 0.000 175.958 176.117 -0.266 0.000 1.063 268 I CA 0.000 61.198 61.300 -0.169 0.000 1.566 268 I CB 0.000 37.906 38.000 -0.157 0.000 1.214 269 N N 1.280 119.745 118.700 -0.392 0.000 1.691 269 N HA -0.356 3.793 4.740 -0.985 0.000 0.146 269 N C -0.268 174.795 175.510 -0.745 0.000 0.436 269 N CA 2.225 54.826 53.050 -0.749 0.000 1.237 269 N CB -0.524 37.623 38.487 -0.568 0.000 1.356 269 N HN 0.026 8.207 8.380 -0.331 0.000 0.422 270 F N -5.859 113.962 119.950 -0.214 0.000 1.938 270 F HA -0.092 4.406 4.527 -0.048 0.000 0.242 270 F C -1.519 174.330 175.800 0.083 0.000 1.304 270 F CA 0.174 58.154 58.000 -0.032 0.000 1.106 270 F CB -0.016 39.031 39.000 0.079 0.000 2.179 270 F HN -0.487 7.688 8.300 -0.207 0.000 0.099 271 Y N -2.687 117.726 120.300 0.188 0.000 4.936 271 Y HA -0.185 4.251 4.550 -0.191 0.000 0.266 271 Y C -0.706 175.158 175.900 -0.060 0.000 0.909 271 Y CA 0.450 58.531 58.100 -0.033 0.000 1.828 271 Y CB -2.066 36.441 38.460 0.078 0.000 1.283 271 Y HN -0.054 8.261 8.280 0.058 0.000 0.511 272 G N -3.637 105.247 108.800 0.140 0.000 2.826 272 G HA2 0.052 4.029 3.960 0.029 0.000 0.197 272 G HA3 0.052 4.057 3.960 0.076 0.000 0.197 272 G C -0.147 174.773 174.900 0.033 0.000 1.072 272 G CA 0.490 45.628 45.100 0.063 0.000 0.733 272 G HN -0.305 8.010 8.290 0.198 0.094 0.674 273 E N 0.291 120.525 120.200 0.057 0.000 2.364 273 E HA 0.027 4.400 4.350 0.038 0.000 0.196 273 E C 1.438 178.006 176.600 -0.053 0.000 0.990 273 E CA 0.704 57.131 56.400 0.046 0.000 0.886 273 E CB 0.088 29.861 29.700 0.122 0.000 0.866 273 E HN -0.038 8.395 8.360 0.121 0.000 0.493 274 L N -0.132 120.926 121.223 -0.275 0.000 1.976 274 L HA -0.180 3.826 4.340 -0.557 0.000 0.209 274 L C 1.114 177.815 176.870 -0.282 0.000 1.071 274 L CA 3.396 57.832 54.840 -0.673 0.000 0.746 274 L CB -0.759 40.241 42.059 -1.766 0.000 0.890 274 L HN -0.392 7.753 8.230 -0.205 -0.037 0.432 275 V N -2.384 117.418 119.914 -0.188 0.000 2.490 275 V HA -0.374 3.745 4.120 -0.001 0.000 0.250 275 V C 2.548 178.669 176.094 0.046 0.000 1.061 275 V CA 3.357 65.642 62.300 -0.024 0.000 1.064 275 V CB -1.423 30.397 31.823 -0.004 0.000 0.670 275 V HN -0.068 7.999 8.190 -0.205 0.000 0.461 276 D N -3.308 117.098 120.400 0.011 0.000 2.317 276 D HA -0.149 4.533 4.640 0.071 0.000 0.211 276 D C 0.749 177.063 176.300 0.025 0.000 0.966 276 D CA 2.457 56.480 54.000 0.038 0.000 0.876 276 D CB 0.316 41.135 40.800 0.031 0.000 0.927 276 D HN -0.602 7.701 8.370 -0.029 0.050 0.519 277 L N -0.556 120.667 121.223 -0.000 0.000 2.221 277 L HA 0.043 4.398 4.340 0.025 0.000 0.202 277 L C 1.454 178.332 176.870 0.014 0.000 1.074 277 L CA 0.950 55.797 54.840 0.013 0.000 0.795 277 L CB 0.746 42.816 42.059 0.017 0.000 0.960 277 L HN -0.279 7.654 8.230 -0.038 0.274 0.458 278 G N -0.733 108.073 108.800 0.010 0.000 2.454 278 G HA2 -0.256 3.762 3.960 0.022 0.000 0.214 278 G HA3 -0.256 3.749 3.960 0.053 -0.013 0.214 278 G C 1.090 175.991 174.900 0.002 0.000 1.217 278 G CA 2.131 47.246 45.100 0.024 0.000 0.799 278 G HN 0.449 8.624 8.290 -0.012 0.107 0.538 279 V N -0.025 119.892 119.914 0.005 0.000 2.527 279 V HA -0.380 3.825 4.120 -0.123 -0.158 0.255 279 V C 1.458 177.527 176.094 -0.041 0.000 1.081 279 V CA 2.810 65.073 62.300 -0.060 0.000 1.092 279 V CB -0.326 31.472 31.823 -0.042 0.000 0.673 279 V HN -0.531 7.684 8.190 0.042 0.000 0.470 280 K N -3.841 116.555 120.400 -0.007 0.000 2.242 280 K HA -0.044 4.270 4.320 -0.010 0.000 0.200 280 K C 0.381 176.977 176.600 -0.006 0.000 1.050 280 K CA 1.871 58.156 56.287 -0.003 0.000 0.981 280 K CB 0.566 33.073 32.500 0.012 0.000 0.795 280 K HN -0.176 7.949 8.250 0.008 0.130 0.477 281 E N -0.996 119.202 120.200 -0.003 0.000 2.062 281 E HA -0.063 4.286 4.350 -0.001 0.000 0.196 281 E C -0.527 176.062 176.600 -0.018 0.000 0.949 281 E CA 1.283 57.682 56.400 -0.002 0.000 0.889 281 E CB 1.040 30.748 29.700 0.013 0.000 0.928 281 E HN 0.138 8.247 8.360 0.001 0.251 0.476 282 K N -6.081 114.307 120.400 -0.021 0.000 3.474 282 K HA 0.016 4.302 4.320 -0.061 -0.002 0.117 282 K C -0.966 175.596 176.600 -0.062 0.000 1.030 282 K CA 0.365 56.624 56.287 -0.048 0.000 0.880 282 K CB -1.021 31.450 32.500 -0.048 0.000 0.736 282 K HN -0.313 7.876 8.250 -0.006 0.058 0.359 283 L N -2.073 119.137 121.223 -0.022 0.000 2.286 283 L HA 0.063 4.312 4.340 -0.150 0.000 0.203 283 L C -0.385 176.485 176.870 0.000 0.000 1.068 283 L CA 1.520 56.350 54.840 -0.017 0.000 0.811 283 L CB 1.088 43.256 42.059 0.181 0.000 0.989 283 L HN -0.053 8.022 8.230 0.004 0.157 0.467 284 I N -2.264 118.358 120.570 0.087 0.000 2.304 284 I HA 0.360 4.860 4.170 0.244 -0.184 0.291 284 I C -0.885 175.166 176.117 -0.110 0.000 1.018 284 I CA -3.410 57.944 61.300 0.090 0.000 1.260 284 I CB -1.366 36.711 38.000 0.129 0.000 1.390 284 I HN -0.557 7.655 8.210 0.057 0.032 0.475 285 E N 8.424 128.552 120.200 -0.120 0.000 2.229 285 E HA 0.064 4.313 4.350 -0.169 0.000 0.283 285 E C -1.311 175.176 176.600 -0.188 0.000 1.030 285 E CA -0.328 55.978 56.400 -0.156 0.000 0.836 285 E CB 0.648 30.271 29.700 -0.127 0.000 1.068 285 E HN 0.256 8.469 8.360 -0.085 0.097 0.401 286 K N 0.034 120.277 120.400 -0.262 0.000 2.508 286 K HA 0.435 4.791 4.320 -0.101 -0.096 0.260 286 K C -1.074 175.445 176.600 -0.136 0.000 0.949 286 K CA -1.298 54.830 56.287 -0.265 0.000 0.834 286 K CB 2.819 34.821 32.500 -0.830 0.000 1.365 286 K HN 0.032 8.132 8.250 -0.251 0.000 0.437 287 A N 1.193 124.005 122.820 -0.013 0.000 2.532 287 A HA 0.224 4.530 4.320 -0.023 0.000 0.273 287 A C -0.309 177.296 177.584 0.034 0.000 1.342 287 A CA -0.883 51.160 52.037 0.011 0.000 0.929 287 A CB -0.443 18.584 19.000 0.045 0.000 1.051 287 A HN 0.414 8.607 8.150 0.073 0.000 0.521 288 G N -1.966 106.841 108.800 0.011 0.000 2.953 288 G HA2 -0.311 3.662 3.960 0.021 0.000 0.201 288 G HA3 -0.311 3.683 3.960 0.057 0.000 0.201 288 G C -0.292 174.693 174.900 0.142 0.000 1.501 288 G CA 0.574 45.705 45.100 0.051 0.000 1.094 288 G HN 0.075 8.228 8.290 -0.064 0.100 0.555 289 A N 0.790 123.719 122.820 0.182 0.000 1.988 289 A HA 0.259 4.704 4.320 0.209 0.000 0.201 289 A C -1.379 176.359 177.584 0.257 0.000 1.410 289 A CA 0.107 52.256 52.037 0.186 0.000 0.832 289 A CB 0.946 19.988 19.000 0.071 0.000 0.981 289 A HN -0.007 8.246 8.150 0.173 0.000 0.492 290 W N -1.820 119.586 121.300 0.177 0.000 2.303 290 W HA -0.022 4.733 4.660 0.158 0.000 0.318 290 W C -0.946 175.749 176.519 0.293 0.000 1.362 290 W CA 0.749 58.201 57.345 0.178 0.000 1.234 290 W CB 0.519 30.021 29.460 0.069 0.000 1.248 290 W HN -0.747 7.669 8.180 0.394 0.000 0.546 291 Y N 4.138 124.556 120.300 0.197 0.000 2.480 291 Y HA 0.118 4.784 4.550 0.080 -0.068 0.323 291 Y C 0.165 176.143 175.900 0.130 0.000 1.267 291 Y CA -1.158 57.002 58.100 0.101 0.000 1.336 291 Y CB 2.909 41.364 38.460 -0.009 0.000 1.361 291 Y HN 0.454 8.892 8.280 0.457 0.116 0.518 292 S N -2.571 113.209 115.700 0.133 0.000 2.570 292 S HA 0.207 4.747 4.470 -0.007 -0.074 0.270 292 S C -2.212 172.367 174.600 -0.035 0.000 1.149 292 S CA -0.981 57.222 58.200 0.005 0.000 0.837 292 S CB 2.495 65.675 63.200 -0.032 0.000 1.124 292 S HN -0.397 7.910 8.310 0.070 0.045 0.465 293 Y N 0.739 120.795 120.300 -0.407 0.000 2.602 293 Y HA 0.323 4.681 4.550 -0.319 0.000 0.342 293 Y C 0.318 176.061 175.900 -0.263 0.000 1.029 293 Y CA -1.512 56.317 58.100 -0.452 0.000 1.080 293 Y CB 4.742 42.601 38.460 -1.002 0.000 1.284 293 Y HN -0.628 7.425 8.280 -0.221 0.095 0.485 294 K N 3.076 123.049 120.400 -0.712 0.000 3.271 294 K HA -0.214 3.935 4.320 -0.286 0.000 0.281 294 K C -0.230 176.298 176.600 -0.120 0.000 1.000 294 K CA 0.518 56.575 56.287 -0.384 0.000 1.087 294 K CB -2.851 29.374 32.500 -0.458 0.000 1.214 294 K HN 0.762 8.018 8.250 -1.657 0.000 0.313 295 G N -1.875 106.894 108.800 -0.051 0.000 3.859 295 G HA2 -0.195 3.786 3.960 0.035 0.000 0.198 295 G HA3 -0.195 3.858 3.960 0.155 0.000 0.198 295 G C -1.918 173.027 174.900 0.076 0.000 0.972 295 G CA -0.052 45.086 45.100 0.064 0.000 0.882 295 G HN 0.469 8.601 8.290 -0.106 0.094 0.364 296 E N -1.049 119.164 120.200 0.021 0.000 2.335 296 E HA 0.145 4.505 4.350 0.017 0.000 0.280 296 E C -1.840 174.562 176.600 -0.330 0.000 0.918 296 E CA -1.798 54.591 56.400 -0.019 0.000 0.765 296 E CB 2.113 32.017 29.700 0.339 0.000 1.218 296 E HN -0.563 7.771 8.360 -0.043 0.000 0.425 297 K N 5.176 125.471 120.400 -0.176 0.000 2.561 297 K HA -0.230 4.016 4.320 -0.123 0.000 0.280 297 K C -0.006 176.387 176.600 -0.344 0.000 0.975 297 K CA 1.443 57.645 56.287 -0.143 0.000 1.024 297 K CB -0.064 32.450 32.500 0.022 0.000 0.883 297 K HN 0.387 8.590 8.250 -0.080 0.000 0.496 298 I N -0.421 119.974 120.570 -0.292 0.000 2.585 298 I HA 0.007 3.777 4.170 -0.667 0.000 0.254 298 I C -0.368 175.817 176.117 0.113 0.000 1.129 298 I CA 0.292 61.415 61.300 -0.295 0.000 1.455 298 I CB 0.631 38.468 38.000 -0.271 0.000 1.111 298 I HN -0.056 8.092 8.210 -0.104 0.000 0.433 299 G N -4.536 104.375 108.800 0.185 0.000 2.361 299 G HA2 -0.188 3.877 3.960 0.175 0.000 0.331 299 G HA3 -0.188 3.818 3.960 -0.073 -0.089 0.331 299 G C -2.336 172.305 174.900 -0.431 0.000 1.324 299 G CA -1.038 44.045 45.100 -0.030 0.000 0.984 299 G HN -1.052 7.402 8.290 0.274 0.000 0.586 300 Q N -0.445 118.760 119.800 -0.992 0.000 2.730 300 Q HA -0.443 3.390 4.340 -0.980 -0.081 0.255 300 Q C 0.746 176.355 176.000 -0.653 0.000 1.155 300 Q CA 1.937 57.218 55.803 -0.870 0.000 1.035 300 Q CB 0.636 28.909 28.738 -0.774 0.000 1.335 300 Q HN 0.246 7.856 8.270 -1.100 0.000 0.556 301 G N -2.086 106.247 108.800 -0.777 0.000 2.430 301 G HA2 -0.169 1.612 3.960 -3.633 0.000 0.216 301 G HA3 -0.169 2.724 3.960 -1.780 0.000 0.216 301 G C -0.259 174.087 174.900 -0.924 0.000 1.146 301 G CA 1.782 45.725 45.100 -1.930 0.000 0.793 301 G HN 0.603 8.554 8.290 -0.439 0.076 0.537 302 K N -3.637 116.453 120.400 -0.516 0.000 2.474 302 K HA 0.039 4.182 4.320 -0.296 0.000 0.204 302 K C -0.202 176.247 176.600 -0.252 0.000 1.220 302 K CA 0.465 56.566 56.287 -0.309 0.000 0.966 302 K CB 0.139 32.519 32.500 -0.199 0.000 1.049 302 K HN -0.247 7.706 8.250 -0.464 0.019 0.554 303 A N -0.313 122.332 122.820 -0.292 0.000 2.030 303 A HA -0.007 4.211 4.320 -0.171 0.000 0.215 303 A C -0.267 177.179 177.584 -0.229 0.000 1.164 303 A CA 1.592 53.488 52.037 -0.235 0.000 0.697 303 A CB -0.054 18.788 19.000 -0.262 0.000 0.827 303 A HN 0.204 8.137 8.150 -0.361 0.000 0.457 304 N N -4.462 114.060 118.700 -0.297 0.000 2.393 304 N HA -0.016 4.648 4.740 -0.126 0.000 0.256 304 N C -0.829 174.560 175.510 -0.203 0.000 1.449 304 N CA 0.051 52.980 53.050 -0.201 0.000 0.887 304 N CB 1.838 40.212 38.487 -0.188 0.000 1.374 304 N HN -0.688 7.350 8.380 -0.393 0.106 0.503 305 A N 0.684 123.316 122.820 -0.313 0.000 1.835 305 A HA -0.167 4.167 4.320 -0.255 -0.167 0.215 305 A C 1.403 178.908 177.584 -0.132 0.000 1.199 305 A CA 3.221 55.068 52.037 -0.316 0.000 0.615 305 A CB -0.038 18.616 19.000 -0.577 0.000 0.838 305 A HN -0.331 7.602 8.150 -0.362 0.000 0.444 306 T N -2.824 111.651 114.554 -0.131 0.000 3.188 306 T HA -0.085 4.151 4.350 -0.189 0.000 0.250 306 T C 0.348 175.017 174.700 -0.052 0.000 1.077 306 T CA -0.097 61.916 62.100 -0.144 0.000 0.967 306 T CB -0.567 68.215 68.868 -0.144 0.000 1.006 306 T HN -0.049 8.102 8.240 -0.147 0.000 0.552 307 A N 2.461 125.285 122.820 0.006 0.000 1.898 307 A HA -0.214 4.130 4.320 0.040 0.000 0.216 307 A C 0.957 178.590 177.584 0.081 0.000 1.181 307 A CA 2.885 54.946 52.037 0.040 0.000 0.620 307 A CB -0.798 18.218 19.000 0.026 0.000 0.819 307 A HN 0.047 7.975 8.150 -0.023 0.208 0.442 308 W N -2.556 118.682 121.300 -0.103 0.000 2.519 308 W HA -0.277 4.357 4.660 -0.044 0.000 0.266 308 W C -0.193 176.216 176.519 -0.182 0.000 1.253 308 W CA 2.278 59.571 57.345 -0.088 0.000 1.274 308 W CB 0.124 29.559 29.460 -0.042 0.000 1.114 308 W HN -0.759 7.587 8.180 0.277 0.000 0.596 309 L N -3.186 118.122 121.223 0.141 0.000 2.509 309 L HA 0.010 4.021 4.340 -0.550 0.000 0.222 309 L C 1.400 177.976 176.870 -0.491 0.000 1.123 309 L CA -0.060 54.574 54.840 -0.344 0.000 0.856 309 L CB -0.227 41.519 42.059 -0.522 0.000 0.985 309 L HN -0.451 7.777 8.230 0.165 0.101 0.456 310 K N -0.458 119.853 120.400 -0.148 0.000 2.062 310 K HA -0.173 4.458 4.320 0.518 0.000 0.205 310 K C 0.752 177.378 176.600 0.043 0.000 1.051 310 K CA 2.614 58.987 56.287 0.144 0.000 0.941 310 K CB 0.010 32.572 32.500 0.105 0.000 0.719 310 K HN 0.015 7.999 8.250 -0.099 0.206 0.440 311 D N -3.446 116.878 120.400 -0.127 0.000 2.427 311 D HA 0.197 4.790 4.640 -0.079 0.000 0.224 311 D C -1.521 174.597 176.300 -0.304 0.000 1.157 311 D CA -0.073 53.831 54.000 -0.160 0.000 0.828 311 D CB 0.195 40.906 40.800 -0.149 0.000 0.974 311 D HN -0.632 7.629 8.370 -0.182 0.000 0.498 312 N N -0.506 117.951 118.700 -0.406 0.000 3.170 312 N HA 0.385 4.799 4.740 -0.543 0.000 0.305 312 N C -1.380 174.003 175.510 -0.211 0.000 1.499 312 N CA -2.924 49.800 53.050 -0.544 0.000 1.110 312 N CB 0.316 38.131 38.487 -1.121 0.000 1.390 312 N HN -0.865 7.117 8.380 -0.324 0.203 0.508 313 P HA -0.024 4.426 4.420 0.051 0.000 0.226 313 P C 0.443 177.742 177.300 -0.002 0.000 1.153 313 P CA 1.381 64.477 63.100 -0.007 0.000 0.777 313 P CB 0.297 31.990 31.700 -0.010 0.000 0.794 314 E N -2.848 117.329 120.200 -0.038 0.000 2.046 314 E HA -0.262 4.096 4.350 0.014 0.000 0.190 314 E C 1.190 177.821 176.600 0.052 0.000 0.982 314 E CA 2.788 59.190 56.400 0.002 0.000 0.800 314 E CB -1.089 28.604 29.700 -0.012 0.000 0.756 314 E HN 0.444 8.690 8.360 -0.095 0.057 0.449 315 T N 0.005 114.594 114.554 0.059 0.000 2.990 315 T HA 0.144 4.602 4.350 0.179 0.000 0.249 315 T C 1.371 176.184 174.700 0.189 0.000 1.039 315 T CA 1.539 63.747 62.100 0.181 0.000 1.036 315 T CB 0.095 69.174 68.868 0.353 0.000 0.994 315 T HN -0.799 7.423 8.240 -0.030 0.000 0.489 316 A N 1.049 123.930 122.820 0.103 0.000 2.117 316 A HA -0.387 4.016 4.320 0.138 0.000 0.224 316 A C 0.786 178.558 177.584 0.312 0.000 1.167 316 A CA 3.529 55.688 52.037 0.203 0.000 0.664 316 A CB -0.415 18.747 19.000 0.270 0.000 0.811 316 A HN 0.453 8.493 8.150 0.002 0.111 0.470 317 K N -5.217 115.315 120.400 0.220 0.000 2.202 317 K HA -0.130 4.319 4.320 0.216 0.000 0.201 317 K C 2.126 178.859 176.600 0.223 0.000 1.051 317 K CA 2.594 59.000 56.287 0.199 0.000 0.977 317 K CB -0.367 32.205 32.500 0.119 0.000 0.792 317 K HN -0.060 8.229 8.250 0.171 0.063 0.469 318 E N 0.774 121.102 120.200 0.214 0.000 2.267 318 E HA -0.268 4.181 4.350 0.166 0.000 0.197 318 E C 2.219 178.979 176.600 0.267 0.000 0.998 318 E CA 3.304 59.831 56.400 0.211 0.000 0.830 318 E CB -0.596 29.231 29.700 0.211 0.000 0.751 318 E HN 0.151 8.529 8.360 0.201 0.103 0.491 319 I N -0.572 120.201 120.570 0.339 0.000 2.086 319 I HA -0.239 4.149 4.170 0.364 0.000 0.233 319 I C 1.959 178.287 176.117 0.352 0.000 1.060 319 I CA 2.479 63.984 61.300 0.343 0.000 1.326 319 I CB -1.651 36.497 38.000 0.247 0.000 1.067 319 I HN -0.230 8.143 8.210 0.338 0.039 0.398 320 E N 0.622 121.194 120.200 0.620 0.000 2.169 320 E HA -0.486 4.354 4.350 0.816 0.000 0.202 320 E C 2.580 179.362 176.600 0.303 0.000 1.016 320 E CA 3.542 60.322 56.400 0.634 0.000 0.817 320 E CB -0.312 29.634 29.700 0.411 0.000 0.736 320 E HN -0.234 8.601 8.360 0.791 0.000 0.462 321 K N -0.766 119.774 120.400 0.233 0.000 2.044 321 K HA -0.184 4.212 4.320 0.126 0.000 0.204 321 K C 2.477 179.156 176.600 0.131 0.000 1.049 321 K CA 2.456 58.832 56.287 0.149 0.000 0.945 321 K CB -0.230 32.345 32.500 0.124 0.000 0.724 321 K HN -0.099 8.206 8.250 0.261 0.102 0.440 322 K N -0.189 120.296 120.400 0.141 0.000 2.160 322 K HA -0.332 4.033 4.320 0.074 0.000 0.206 322 K C 1.468 178.123 176.600 0.091 0.000 1.047 322 K CA 2.885 59.232 56.287 0.100 0.000 0.930 322 K CB -0.260 32.301 32.500 0.102 0.000 0.720 322 K HN 0.296 8.443 8.250 0.176 0.209 0.450 323 V N -4.062 115.926 119.914 0.123 0.000 2.575 323 V HA -0.184 3.983 4.120 0.078 0.000 0.242 323 V C 1.881 178.038 176.094 0.105 0.000 1.045 323 V CA 2.039 64.404 62.300 0.108 0.000 1.065 323 V CB 0.312 32.214 31.823 0.131 0.000 0.717 323 V HN -0.108 8.068 8.190 0.163 0.112 0.467 324 R N -0.225 120.351 120.500 0.126 0.000 2.081 324 R HA -0.314 4.082 4.340 0.092 0.000 0.235 324 R C 2.435 178.777 176.300 0.070 0.000 1.131 324 R CA 2.984 59.142 56.100 0.097 0.000 0.960 324 R CB 0.029 30.388 30.300 0.098 0.000 0.856 324 R HN 0.481 8.644 8.270 0.159 0.202 0.436 325 E N -2.152 118.090 120.200 0.069 0.000 2.435 325 E HA -0.182 4.194 4.350 0.044 0.000 0.195 325 E C 2.041 178.666 176.600 0.042 0.000 1.029 325 E CA 1.607 58.038 56.400 0.050 0.000 0.865 325 E CB -0.195 29.535 29.700 0.049 0.000 0.833 325 E HN 0.330 8.597 8.360 0.082 0.142 0.510 326 L N -1.236 120.016 121.223 0.047 0.000 2.129 326 L HA -0.281 4.076 4.340 0.029 0.000 0.212 326 L C 0.414 177.302 176.870 0.029 0.000 1.087 326 L CA 2.575 57.437 54.840 0.035 0.000 0.757 326 L CB 0.304 42.387 42.059 0.039 0.000 0.896 326 L HN -0.607 7.474 8.230 0.060 0.184 0.434 327 L N -6.167 115.076 121.223 0.033 0.000 3.386 327 L HA 0.107 4.460 4.340 0.022 0.000 0.307 327 L C 0.785 177.672 176.870 0.027 0.000 1.235 327 L CA -1.089 53.767 54.840 0.027 0.000 1.056 327 L CB 1.189 43.264 42.059 0.027 0.000 1.453 327 L HN -0.883 7.351 8.230 0.040 0.021 0.615 328 L N 1.493 122.734 121.223 0.031 0.000 1.965 328 L HA -0.363 3.994 4.340 0.029 0.000 0.226 328 L C 1.125 178.008 176.870 0.022 0.000 1.083 328 L CA 3.751 58.608 54.840 0.028 0.000 0.790 328 L CB -0.110 41.968 42.059 0.031 0.000 0.898 328 L HN -0.671 7.434 8.230 0.035 0.146 0.439 329 S N -1.312 114.400 115.700 0.020 0.000 2.815 329 S HA -0.019 4.460 4.470 0.015 0.000 0.254 329 S C -0.465 174.143 174.600 0.014 0.000 1.197 329 S CA -0.252 57.957 58.200 0.016 0.000 1.216 329 S CB -1.799 61.410 63.200 0.015 0.000 0.871 329 S HN 0.037 8.359 8.310 0.021 0.000 0.473 330 N N 0.000 118.709 118.700 0.015 0.000 1.763 330 N HA 0.000 4.748 4.740 0.013 0.000 0.220 330 N CA 0.000 53.058 53.050 0.013 0.000 0.885 330 N CB 0.000 38.496 38.487 0.015 0.000 1.341 330 N HN 0.000 8.221 8.380 0.017 0.170 0.667