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 2ff3_1_C DATA FIRST_RESID 153 DATA SEQUENCE ADG 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 153 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 153 A C 0.000 177.584 177.584 -0.000 0.000 0.000 153 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 153 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 154 D N 0.767 121.167 120.400 -0.000 0.000 2.502 154 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 154 D C 0.778 177.078 176.300 -0.000 0.000 1.188 154 D CA 2.842 56.842 54.000 -0.000 0.000 0.890 154 D CB 0.321 41.121 40.800 -0.000 0.000 1.140 154 D HN 1.631 10.001 8.370 -0.000 0.000 0.505 155 G N 0.000 108.800 108.800 -0.000 0.000 5.446 155 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 155 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 155 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 155 G HN 0.000 8.290 8.290 -0.000 0.000 0.925