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 1g1h_1_B DATA FIRST_RESID 1160 DATA SEQUENCE TDXXRKG 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 1160 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1160 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1160 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1160 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 1165 K N 0.972 121.372 120.400 -0.000 0.000 2.457 1165 K HA 0.533 4.853 4.320 -0.000 0.000 0.226 1165 K C 0.530 177.130 176.600 -0.000 0.000 1.114 1165 K CA 0.063 56.350 56.287 -0.000 0.000 1.089 1165 K CB 1.118 33.618 32.500 -0.000 0.000 1.739 1165 K HN 0.657 8.907 8.250 -0.000 0.000 0.473 1166 G N 0.000 108.800 108.800 -0.000 0.000 5.446 1166 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1166 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1166 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1166 G HN 0.000 8.290 8.290 -0.000 0.000 0.925