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 3n84_1_I DATA FIRST_RESID 2 DATA SEQUENCE VNVP 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 2 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 N N 2.145 120.845 118.700 -0.000 0.000 2.356 3 N HA 0.116 4.856 4.740 -0.000 0.000 0.178 3 N C 0.236 175.746 175.510 -0.000 0.000 1.075 3 N CA 1.248 54.298 53.050 -0.000 0.000 0.889 3 N CB 1.293 39.780 38.487 -0.000 0.000 0.999 3 N HN 0.702 9.082 8.380 -0.000 0.000 0.464 4 V N -2.189 117.725 119.914 -0.000 0.000 3.114 4 V HA 0.693 4.813 4.120 -0.000 0.000 0.308 4 V C -2.459 173.635 176.094 -0.000 0.000 1.168 4 V CA -1.612 60.688 62.300 -0.000 0.000 1.015 4 V CB 0.153 31.976 31.823 -0.000 0.000 1.050 4 V HN -0.149 8.041 8.190 -0.000 0.000 0.433 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726