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 1ei8_1_F DATA FIRST_RESID 151 DATA SEQUENCE PXGPXGPXGP XGPGPXGPXG PXGPXGPXG 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 151 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 151 P C 0.000 177.300 177.300 -0.000 0.000 1.155 151 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 151 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 163 P HA 0.349 4.769 4.420 -0.000 0.000 0.263 163 P C 1.022 178.322 177.300 -0.000 0.000 1.162 163 P CA 0.566 63.666 63.100 -0.000 0.000 0.758 163 P CB 0.746 32.446 31.700 -0.000 0.000 0.773 164 G N 2.646 111.446 108.800 -0.000 0.000 2.616 164 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 164 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 164 G C -1.782 173.118 174.900 -0.000 0.000 1.213 164 G CA -0.880 44.220 45.100 -0.000 0.000 0.926 164 G HN 0.430 8.720 8.290 -0.000 0.000 0.523 179 G N 0.000 108.800 108.800 -0.000 0.000 0.000 179 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 179 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 179 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 179 G HN 0.000 8.290 8.290 -0.000 0.000 0.000