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 1d0j_1_H DATA FIRST_RESID 232 DATA SEQUENCE AAQEE 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 232 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 232 A C 0.000 177.584 177.584 -0.000 0.000 1.274 232 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 232 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 233 A N 0.968 123.788 122.820 -0.000 0.000 2.319 233 A HA 0.660 4.980 4.320 -0.000 0.000 0.310 233 A C -0.145 177.439 177.584 -0.000 0.000 1.152 233 A CA -0.432 51.605 52.037 -0.000 0.000 0.783 233 A CB 0.441 19.441 19.000 -0.000 0.000 1.184 233 A HN 0.812 8.962 8.150 -0.000 0.000 0.474 234 Q N 1.535 121.335 119.800 -0.000 0.000 2.386 234 Q HA 0.103 4.443 4.340 -0.000 0.000 0.282 234 Q C 0.363 176.363 176.000 -0.000 0.000 1.050 234 Q CA 0.381 56.184 55.803 -0.000 0.000 0.918 234 Q CB 0.716 29.454 28.738 -0.000 0.000 1.266 234 Q HN 0.851 9.121 8.270 -0.000 0.000 0.423 235 E N 0.207 120.407 120.200 -0.000 0.000 2.390 235 E HA 0.289 4.639 4.350 -0.000 0.000 0.261 235 E C -0.197 176.403 176.600 -0.000 0.000 1.076 235 E CA -0.151 56.249 56.400 -0.000 0.000 0.905 235 E CB 0.517 30.217 29.700 -0.000 0.000 0.984 235 E HN 0.601 8.961 8.360 -0.000 0.000 0.427 236 E N 0.000 120.200 120.200 -0.000 0.000 0.000 236 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 236 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 236 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 236 E HN 0.000 8.360 8.360 -0.000 0.000 0.000