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 1ghb_1_P DATA FIRST_RESID 571 DATA SEQUENCE PGA 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 571 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 571 P C 0.000 177.300 177.300 -0.000 0.000 0.000 571 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 571 P CB 0.000 31.700 31.700 -0.000 0.000 0.000 572 G N -1.689 107.111 108.800 -0.000 0.000 3.751 572 G HA2 0.445 4.405 3.960 -0.000 0.000 0.216 572 G HA3 0.445 4.405 3.960 -0.000 0.000 0.216 572 G C -0.038 174.862 174.900 -0.000 0.000 0.911 572 G CA 0.935 46.035 45.100 -0.000 0.000 0.869 572 G HN 0.728 9.018 8.290 -0.000 0.000 0.462 573 A N 0.000 122.820 122.820 -0.000 0.000 2.254 573 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 573 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 573 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 573 A HN 0.000 8.150 8.150 -0.000 0.000 0.486