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 1heg_1_I DATA FIRST_RESID 201 DATA SEQUENCE AAXXXXXXGV V 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 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A C 0.000 177.584 177.584 -0.000 0.000 1.274 201 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 201 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 210 V N 0.250 120.164 119.914 -0.000 0.000 2.459 210 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 210 V C 1.095 177.189 176.094 -0.000 0.000 1.029 210 V CA 0.125 62.425 62.300 -0.000 0.000 0.874 210 V CB 0.357 32.180 31.823 -0.000 0.000 0.985 210 V HN 2.579 10.769 8.190 -0.000 0.000 0.438 211 V N 0.000 119.914 119.914 -0.000 0.000 0.000 211 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 211 V CA 0.000 62.300 62.300 -0.000 0.000 0.000 211 V CB 0.000 31.823 31.823 -0.000 0.000 0.000 211 V HN 0.000 8.190 8.190 -0.000 0.000 0.000