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_D DATA FIRST_RESID 91 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 91 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 91 P C 0.000 177.300 177.300 -0.000 0.000 1.155 91 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 91 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 103 P HA 0.532 4.952 4.420 -0.000 0.000 0.278 103 P C -0.113 177.187 177.300 -0.000 0.000 1.238 103 P CA -0.080 63.020 63.100 -0.000 0.000 0.794 103 P CB 1.477 33.178 31.700 -0.000 0.000 0.955 104 G N 3.116 111.916 108.800 -0.000 0.000 3.288 104 G HA2 0.421 4.381 3.960 -0.000 0.000 0.337 104 G HA3 0.421 4.381 3.960 -0.000 0.000 0.337 104 G C -1.180 173.720 174.900 -0.000 0.000 1.142 104 G CA -0.657 44.443 45.100 -0.000 0.000 1.304 104 G HN 0.564 8.854 8.290 -0.000 0.000 0.475 119 G N 0.000 108.800 108.800 -0.000 0.000 0.000 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 119 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 119 G HN 0.000 8.290 8.290 -0.000 0.000 0.000