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 3hda_1_Z DATA FIRST_RESID 1 DATA SEQUENCE AEAAQA 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 1 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 E N 1.057 121.257 120.200 -0.000 0.000 2.204 2 E HA 0.698 5.048 4.350 -0.000 0.000 0.276 2 E C -0.357 176.243 176.600 -0.000 0.000 0.974 2 E CA -0.455 55.945 56.400 -0.000 0.000 0.815 2 E CB 1.688 31.388 29.700 -0.000 0.000 1.119 2 E HN 1.145 9.505 8.360 -0.000 0.000 0.393 3 A N 2.712 125.532 122.820 -0.000 0.000 2.343 3 A HA 0.712 5.032 4.320 -0.000 0.000 0.316 3 A C -0.825 176.759 177.584 -0.000 0.000 1.104 3 A CA -0.402 51.635 52.037 -0.000 0.000 0.768 3 A CB 1.460 20.460 19.000 -0.000 0.000 1.213 3 A HN 0.604 8.754 8.150 -0.000 0.000 0.456 4 A N 1.825 124.645 122.820 -0.000 0.000 2.306 4 A HA 0.694 5.014 4.320 -0.000 0.000 0.330 4 A C -0.125 177.459 177.584 -0.000 0.000 1.146 4 A CA -0.532 51.505 52.037 -0.000 0.000 0.827 4 A CB 0.813 19.813 19.000 -0.000 0.000 1.178 4 A HN 0.772 8.922 8.150 -0.000 0.000 0.490 5 Q N 0.662 120.462 119.800 -0.000 0.000 2.257 5 Q HA 0.520 4.860 4.340 -0.000 0.000 0.255 5 Q C 0.405 176.405 176.000 -0.000 0.000 0.920 5 Q CA -0.212 55.591 55.803 -0.000 0.000 0.927 5 Q CB 1.810 30.548 28.738 -0.000 0.000 1.229 5 Q HN 0.916 9.186 8.270 -0.000 0.000 0.433 6 A N 0.000 122.820 122.820 -0.000 0.000 2.254 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 6 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 6 A HN 0.000 8.150 8.150 -0.000 0.000 0.486