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 1fyr_1_I DATA FIRST_RESID 1 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 1 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 1 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 2 N N 0.968 119.668 118.700 -0.000 0.000 2.279 2 N HA 0.234 4.974 4.740 -0.000 0.000 0.226 2 N C -0.270 175.240 175.510 -0.000 0.000 1.126 2 N CA 0.269 53.319 53.050 -0.000 0.000 0.846 2 N CB 1.251 39.738 38.487 -0.000 0.000 1.050 2 N HN 0.401 8.781 8.380 -0.000 0.000 0.502 3 V N 0.000 119.914 119.914 -0.000 0.000 2.409 3 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 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 3 V HN 0.000 8.190 8.190 -0.000 0.000 0.556