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 3n8m_1_B DATA FIRST_RESID 3 DATA SEQUENCE VNV 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 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 3 V C 0.000 176.094 176.094 -0.000 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 3 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 4 N N 0.867 119.567 118.700 -0.000 0.000 2.235 4 N HA 0.198 4.938 4.740 -0.000 0.000 0.209 4 N C -0.056 175.454 175.510 -0.000 0.000 1.122 4 N CA 0.312 53.362 53.050 -0.000 0.000 0.845 4 N CB 1.275 39.762 38.487 -0.000 0.000 1.004 4 N HN 0.420 8.800 8.380 -0.000 0.000 0.499 5 V N 0.000 119.914 119.914 -0.000 0.000 2.409 5 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 5 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 5 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 5 V HN 0.000 8.190 8.190 -0.000 0.000 0.556