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 2xb2_1_F DATA FIRST_RESID 1 DATA SEQUENCE AER 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 2.221 122.421 120.200 -0.000 0.000 2.248 2 E HA 0.503 4.853 4.350 -0.000 0.000 0.267 2 E C -0.528 176.072 176.600 -0.000 0.000 0.877 2 E CA -0.971 55.429 56.400 -0.000 0.000 0.759 2 E CB 2.313 32.013 29.700 -0.000 0.000 1.182 2 E HN 0.638 8.998 8.360 -0.000 0.000 0.418 3 R N 0.000 120.500 120.500 -0.000 0.000 2.786 3 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 3 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 3 R HN 0.000 8.270 8.270 -0.000 0.000 0.535