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 1bjr_1_I DATA FIRST_RESID 280 DATA SEQUENCE VAQGGAAGLA 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 280 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 280 V C 0.000 176.094 176.094 -0.000 0.000 1.182 280 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 280 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 281 A N -1.565 121.255 122.820 -0.000 0.000 3.426 281 A HA 0.647 4.967 4.320 -0.000 0.000 0.185 281 A C 0.173 177.757 177.584 -0.000 0.000 1.057 281 A CA 0.271 52.308 52.037 -0.000 0.000 1.261 281 A CB -0.386 18.614 19.000 -0.000 0.000 1.676 281 A HN 0.744 8.894 8.150 -0.000 0.000 0.658 282 Q N -0.815 118.985 119.800 -0.000 0.000 2.748 282 Q HA -0.168 4.172 4.340 -0.000 0.000 0.364 282 Q C 0.790 176.790 176.000 -0.000 0.000 1.651 282 Q CA 1.335 57.138 55.803 -0.000 0.000 0.649 282 Q CB -0.459 28.279 28.738 -0.000 0.000 1.378 282 Q HN 1.782 10.052 8.270 -0.000 0.000 0.608 283 G N 1.308 110.108 108.800 -0.000 0.000 2.741 283 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.341 283 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.341 283 G C 1.142 176.042 174.900 -0.000 0.000 0.174 283 G CA 1.154 46.254 45.100 -0.000 0.000 1.200 283 G HN 1.406 9.696 8.290 -0.000 0.000 0.461 284 G N 2.678 111.478 108.800 -0.000 0.000 4.861 284 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.226 284 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.226 284 G C 1.776 176.676 174.900 -0.000 0.000 1.350 284 G CA 2.239 47.339 45.100 -0.000 0.000 1.018 284 G HN 2.496 10.786 8.290 -0.000 0.000 0.712 285 A N 0.139 122.959 122.820 -0.000 0.000 2.882 285 A HA 0.382 4.702 4.320 -0.000 0.000 1.026 285 A C 1.255 178.839 177.584 -0.000 0.000 2.010 285 A CA 3.575 55.612 52.037 -0.000 0.000 3.416 285 A CB -0.785 18.215 19.000 -0.000 0.000 1.710 285 A HN 2.769 10.919 8.150 -0.000 0.000 1.034 286 A N -4.277 118.543 122.820 -0.000 0.000 2.593 286 A HA 0.903 5.223 4.320 -0.000 0.000 0.304 286 A C 0.363 177.947 177.584 -0.000 0.000 1.233 286 A CA 0.397 52.434 52.037 -0.000 0.000 0.661 286 A CB 0.352 19.352 19.000 -0.000 0.000 1.338 286 A HN 2.698 10.848 8.150 -0.000 0.000 0.495 287 G N -2.976 105.824 108.800 -0.000 0.000 2.565 287 G HA2 0.595 4.555 3.960 -0.000 0.000 0.142 287 G HA3 0.595 4.555 3.960 -0.000 0.000 0.142 287 G C -0.100 174.800 174.900 -0.000 0.000 1.181 287 G CA 0.611 45.711 45.100 -0.000 0.000 1.066 287 G HN 2.150 10.440 8.290 -0.000 0.000 0.530 288 L N -1.468 119.755 121.223 -0.000 0.000 4.586 288 L HA 0.252 4.592 4.340 -0.000 0.000 0.401 288 L C 0.315 177.186 176.870 -0.000 0.000 0.854 288 L CA 2.352 57.192 54.840 -0.000 0.000 1.918 288 L CB -1.227 40.833 42.059 -0.000 0.000 1.631 288 L HN 2.659 10.889 8.230 -0.000 0.000 0.579 289 A N 0.000 122.820 122.820 -0.000 0.000 2.254 289 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 289 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 289 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 289 A HN 0.000 8.150 8.150 -0.000 0.000 0.486