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 1p04_1_P DATA FIRST_RESID 2 DATA SEQUENCE PAA 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 2 P C 0.000 177.300 177.300 -0.000 0.000 0.000 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.000 3 A N 0.600 123.420 122.820 -0.000 0.000 2.228 3 A HA -0.075 4.245 4.320 -0.000 0.000 0.340 3 A C 1.382 178.966 177.584 -0.000 0.000 1.466 3 A CA 1.787 53.824 52.037 -0.000 0.000 1.308 3 A CB -1.513 17.487 19.000 -0.000 0.000 0.673 3 A HN 1.180 9.330 8.150 -0.000 0.000 0.363 4 A N 0.000 122.820 122.820 -0.000 0.000 2.254 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 4 A HN 0.000 8.150 8.150 -0.000 0.000 0.486