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 1vai_1_C DATA FIRST_RESID 2 DATA SEQUENCE AAPA 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A N 1.137 123.957 122.820 -0.000 0.000 1.897 3 A HA 0.594 4.914 4.320 -0.000 0.000 0.285 3 A C -2.950 174.634 177.584 -0.000 0.000 1.261 3 A CA -0.462 51.575 52.037 -0.000 0.000 0.936 3 A CB -0.513 18.486 19.000 -0.000 0.000 1.240 3 A HN 1.037 9.187 8.150 -0.000 0.000 0.434 4 P HA 0.394 4.814 4.420 -0.000 0.000 0.260 4 P C 0.510 177.810 177.300 -0.000 0.000 1.185 4 P CA 0.655 63.755 63.100 -0.000 0.000 0.763 4 P CB 0.809 32.509 31.700 -0.000 0.000 0.776 5 A N 0.000 122.820 122.820 -0.000 0.000 2.254 5 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 5 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 5 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 A HN 0.000 8.150 8.150 -0.000 0.000 0.486