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 2c1j_1_C DATA FIRST_RESID 7 DATA SEQUENCE ARXXTGGK 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 7 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 7 A C 0.000 177.584 177.584 -0.000 0.000 1.274 7 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 7 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 G N 1.332 110.132 108.800 -0.000 0.000 2.625 12 G HA2 0.336 4.296 3.960 -0.000 0.000 0.214 12 G HA3 0.336 4.296 3.960 -0.000 0.000 0.214 12 G C 0.743 175.643 174.900 -0.000 0.000 1.132 12 G CA 0.739 45.839 45.100 -0.000 0.000 0.782 12 G HN 0.674 8.964 8.290 -0.000 0.000 0.538 13 G N 0.086 108.886 108.800 -0.000 0.000 2.476 13 G HA2 0.506 4.466 3.960 -0.000 0.000 0.269 13 G HA3 0.506 4.466 3.960 -0.000 0.000 0.269 13 G C 0.025 174.925 174.900 -0.000 0.000 1.195 13 G CA -0.460 44.640 45.100 -0.000 0.000 0.843 13 G HN 0.357 8.647 8.290 -0.000 0.000 0.545 14 K N 0.000 120.400 120.400 -0.000 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 K HN 0.000 8.250 8.250 -0.000 0.000 0.543