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 2jac_1_B DATA FIRST_RESID 1000 DATA SEQUENCE ECG 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 1000 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 1000 E C 0.000 176.600 176.600 -0.000 0.000 0.000 1000 E CA 0.000 56.400 56.400 -0.000 0.000 0.000 1000 E CB 0.000 29.700 29.700 -0.000 0.000 0.000 1001 C N 1.284 120.584 119.300 -0.000 0.000 2.435 1001 C HA 0.828 5.288 4.460 -0.000 0.000 0.333 1001 C C 0.868 175.858 174.990 -0.000 0.000 1.202 1001 C CA 0.074 59.092 59.018 -0.000 0.000 1.830 1001 C CB 0.465 28.205 27.740 -0.000 0.000 2.326 1001 C HN 0.697 8.927 8.230 -0.000 0.000 0.507 1002 G N 0.000 108.800 108.800 -0.000 0.000 5.446 1002 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1002 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1002 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 1002 G HN 0.000 8.290 8.290 -0.000 0.000 0.925