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 1is0_1_C DATA FIRST_RESID 253 DATA SEQUENCE EEI 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 253 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 253 E C 0.000 176.600 176.600 -0.000 0.000 1.382 253 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 253 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 254 E N 1.052 121.252 120.200 -0.000 0.000 2.227 254 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 254 E C -0.162 176.438 176.600 -0.000 0.000 0.907 254 E CA -0.604 55.796 56.400 -0.000 0.000 0.786 254 E CB 2.139 31.839 29.700 -0.000 0.000 1.191 254 E HN 0.274 8.634 8.360 -0.000 0.000 0.411 255 I N 0.000 120.570 120.570 -0.000 0.000 2.984 255 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 255 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 255 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 255 I HN 0.000 8.210 8.210 -0.000 0.000 0.494