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 1bda_1_D DATA FIRST_RESID 2 DATA SEQUENCE EGR 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 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 2 E C 0.000 176.600 176.600 -0.000 0.000 1.382 2 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 2 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 3 G N 1.071 109.871 108.800 -0.000 0.000 2.651 3 G HA2 0.233 4.193 3.960 -0.000 0.000 0.260 3 G HA3 0.233 4.193 3.960 -0.000 0.000 0.260 3 G C -0.827 174.073 174.900 -0.000 0.000 1.216 3 G CA -0.261 44.839 45.100 -0.000 0.000 0.913 3 G HN -0.062 8.228 8.290 -0.000 0.000 0.535 4 R N 0.000 120.500 120.500 -0.000 0.000 2.786 4 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 4 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 4 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 4 R HN 0.000 8.270 8.270 -0.000 0.000 0.535