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 1oef_1_A DATA FIRST_RESID 263 DATA SEQUENCE SWFEPLVEDM QRQWAGLVEK VQAA 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 263 S HA 0.000 4.369 4.470 -0.168 0.000 0.327 263 S C 0.000 174.431 174.600 -0.282 0.000 1.055 263 S CA 0.000 58.089 58.200 -0.186 0.000 1.107 263 S CB 0.000 63.200 63.200 0.001 0.000 0.593 264 W N 2.105 123.122 121.300 -0.471 0.000 1.779 264 W HA 0.104 4.619 4.660 -0.241 0.000 0.531 264 W C -0.133 176.048 176.519 -0.564 0.000 2.111 264 W CA 0.007 57.147 57.345 -0.343 0.000 2.396 264 W CB -0.467 28.932 29.460 -0.102 0.000 1.997 264 W HN -0.330 8.005 8.180 0.258 0.000 0.791 265 F N -6.475 113.330 119.950 -0.243 0.000 3.093 265 F HA -0.486 3.786 4.527 -0.426 0.000 0.283 265 F C -0.201 175.430 175.800 -0.282 0.000 0.848 265 F CA -0.050 57.573 58.000 -0.629 0.000 1.059 265 F CB -2.297 35.898 39.000 -1.341 0.000 1.191 265 F HN -0.079 8.580 8.300 0.597 0.000 0.514 266 E N 0.419 120.573 120.200 -0.078 0.000 2.048 266 E HA -0.315 3.998 4.350 -0.062 0.000 0.202 266 E C -0.319 176.317 176.600 0.061 0.000 1.021 266 E CA 3.797 60.182 56.400 -0.025 0.000 0.825 266 E CB -1.867 27.812 29.700 -0.035 0.000 0.756 266 E HN 0.483 8.738 8.360 -0.090 0.051 0.454 267 P HA 0.041 4.487 4.420 0.043 0.000 0.226 267 P C 1.057 178.383 177.300 0.043 0.000 1.161 267 P CA 1.422 64.552 63.100 0.050 0.000 0.804 267 P CB -0.064 31.666 31.700 0.050 0.000 0.829 268 L N -1.213 120.034 121.223 0.039 0.000 2.191 268 L HA -0.224 4.122 4.340 0.011 0.000 0.212 268 L C 1.917 178.764 176.870 -0.038 0.000 1.103 268 L CA 2.783 57.621 54.840 -0.005 0.000 0.769 268 L CB -0.388 41.640 42.059 -0.051 0.000 0.908 268 L HN -0.277 7.988 8.230 0.059 0.000 0.438 269 V N -1.733 118.171 119.914 -0.016 0.000 2.407 269 V HA -0.474 3.567 4.120 -0.132 0.000 0.248 269 V C 1.528 177.627 176.094 0.009 0.000 1.055 269 V CA 4.402 66.679 62.300 -0.039 0.000 1.049 269 V CB -0.213 31.630 31.823 0.034 0.000 0.662 269 V HN -0.423 7.774 8.190 0.053 0.025 0.455 270 E N -0.768 119.449 120.200 0.028 0.000 2.072 270 E HA -0.306 4.071 4.350 0.045 0.000 0.190 270 E C 2.188 178.810 176.600 0.037 0.000 0.982 270 E CA 2.720 59.142 56.400 0.037 0.000 0.803 270 E CB -0.399 29.321 29.700 0.033 0.000 0.755 270 E HN -0.649 7.593 8.360 0.032 0.137 0.453 271 D N -0.212 120.205 120.400 0.028 0.000 2.178 271 D HA -0.200 4.459 4.640 0.032 0.000 0.202 271 D C 1.803 178.128 176.300 0.041 0.000 0.974 271 D CA 3.051 57.069 54.000 0.030 0.000 0.841 271 D CB 0.260 41.074 40.800 0.023 0.000 0.953 271 D HN -0.804 7.580 8.370 0.023 0.000 0.478 272 M N -1.063 118.557 119.600 0.032 0.000 2.279 272 M HA -0.381 4.132 4.480 0.055 0.000 0.264 272 M C 1.696 178.105 176.300 0.182 0.000 1.062 272 M CA 3.193 58.527 55.300 0.058 0.000 1.099 272 M CB -0.043 32.534 32.600 -0.038 0.000 1.394 272 M HN -0.678 7.517 8.290 0.009 0.101 0.426 273 Q N -1.712 118.178 119.800 0.151 0.000 2.172 273 Q HA -0.271 4.247 4.340 0.296 0.000 0.200 273 Q C 2.588 178.635 176.000 0.079 0.000 0.964 273 Q CA 3.116 59.016 55.803 0.161 0.000 0.855 273 Q CB -0.340 28.453 28.738 0.092 0.000 0.918 273 Q HN -0.354 7.815 8.270 0.090 0.155 0.444 274 R N -1.019 119.518 120.500 0.062 0.000 2.070 274 R HA -0.321 4.024 4.340 0.010 0.000 0.232 274 R C 2.431 178.750 176.300 0.031 0.000 1.138 274 R CA 3.359 59.478 56.100 0.031 0.000 0.936 274 R CB -0.208 30.110 30.300 0.029 0.000 0.839 274 R HN -0.623 7.548 8.270 0.068 0.139 0.429 275 Q N -2.746 117.096 119.800 0.070 0.000 2.163 275 Q HA -0.122 4.241 4.340 0.039 0.000 0.198 275 Q C 2.154 178.226 176.000 0.119 0.000 0.954 275 Q CA 2.284 58.132 55.803 0.075 0.000 0.851 275 Q CB 0.055 28.840 28.738 0.080 0.000 0.928 275 Q HN -0.605 7.717 8.270 0.086 0.000 0.459 276 W N 0.218 121.503 121.300 -0.025 0.000 2.518 276 W HA -0.131 4.514 4.660 -0.026 0.000 0.273 276 W C 0.222 176.726 176.519 -0.024 0.000 1.247 276 W CA 1.017 58.345 57.345 -0.028 0.000 1.288 276 W CB 0.527 29.963 29.460 -0.039 0.000 1.107 276 W HN -0.312 8.030 8.180 0.271 0.000 0.586 277 A N -0.814 121.751 122.820 -0.426 0.000 1.969 277 A HA -0.237 3.498 4.320 -0.974 0.000 0.218 277 A C 1.808 179.170 177.584 -0.370 0.000 1.169 277 A CA 2.768 54.465 52.037 -0.566 0.000 0.635 277 A CB -1.037 17.786 19.000 -0.296 0.000 0.810 277 A HN -0.455 7.631 8.150 -0.106 0.000 0.445 278 G N -1.955 106.724 108.800 -0.202 0.000 2.432 278 G HA2 -0.288 3.596 3.960 -0.126 0.000 0.219 278 G HA3 -0.288 3.627 3.960 -0.075 0.000 0.219 278 G C 1.162 175.980 174.900 -0.138 0.000 1.135 278 G CA 1.522 46.544 45.100 -0.131 0.000 0.767 278 G HN -0.525 7.582 8.290 -0.140 0.099 0.550 279 L N 0.522 121.657 121.223 -0.147 0.000 2.141 279 L HA -0.200 4.115 4.340 -0.041 0.000 0.209 279 L C 1.484 178.221 176.870 -0.222 0.000 1.094 279 L CA 2.280 57.061 54.840 -0.097 0.000 0.763 279 L CB 0.194 42.314 42.059 0.102 0.000 0.908 279 L HN -0.776 7.241 8.230 -0.141 0.128 0.437 280 V N -1.660 117.958 119.914 -0.492 0.000 2.515 280 V HA -0.487 3.379 4.120 -0.423 0.000 0.250 280 V C 2.069 178.013 176.094 -0.251 0.000 1.058 280 V CA 3.672 65.673 62.300 -0.497 0.000 1.064 280 V CB -0.712 30.663 31.823 -0.746 0.000 0.675 280 V HN -0.484 7.186 8.190 -0.612 0.152 0.461 281 E N -0.522 119.554 120.200 -0.207 0.000 2.158 281 E HA -0.287 3.991 4.350 -0.119 0.000 0.191 281 E C 1.950 178.498 176.600 -0.087 0.000 0.982 281 E CA 2.737 59.060 56.400 -0.128 0.000 0.823 281 E CB -0.639 28.993 29.700 -0.113 0.000 0.766 281 E HN -0.545 7.646 8.360 -0.244 0.022 0.468 282 K N -0.169 120.183 120.400 -0.080 0.000 2.057 282 K HA -0.216 4.080 4.320 -0.039 0.000 0.206 282 K C 2.307 178.887 176.600 -0.033 0.000 1.050 282 K CA 2.904 59.164 56.287 -0.045 0.000 0.935 282 K CB 0.141 32.622 32.500 -0.031 0.000 0.715 282 K HN -0.882 7.190 8.250 -0.104 0.116 0.439 283 V N -0.494 119.398 119.914 -0.036 0.000 2.488 283 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 283 V C 1.953 178.036 176.094 -0.019 0.000 1.046 283 V CA 2.763 65.055 62.300 -0.014 0.000 1.053 283 V CB -0.274 31.554 31.823 0.009 0.000 0.679 283 V HN -0.525 7.613 8.190 -0.060 0.017 0.458 284 Q N -0.811 118.966 119.800 -0.038 0.000 2.181 284 Q HA -0.275 4.051 4.340 -0.023 0.000 0.205 284 Q C 1.115 177.100 176.000 -0.025 0.000 0.980 284 Q CA 2.703 58.485 55.803 -0.034 0.000 0.862 284 Q CB 0.268 28.975 28.738 -0.052 0.000 0.905 284 Q HN -0.406 7.828 8.270 -0.060 0.000 0.429 285 A N -2.651 120.153 122.820 -0.027 0.000 1.862 285 A HA -0.022 4.286 4.320 -0.021 0.000 0.211 285 A C -0.736 176.840 177.584 -0.014 0.000 1.220 285 A CA 0.041 52.065 52.037 -0.022 0.000 0.616 285 A CB 0.549 19.534 19.000 -0.025 0.000 0.878 285 A HN -0.516 7.572 8.150 -0.033 0.042 0.453 286 A N 0.000 122.813 122.820 -0.012 0.000 2.254 286 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 286 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 286 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 286 A HN 0.000 8.141 8.150 -0.016 0.000 0.486