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_A DATA FIRST_RESID 1 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 1 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 13 P HA 0.368 4.788 4.420 -0.000 0.000 0.199 13 P C 0.986 178.286 177.300 -0.000 0.000 1.118 13 P CA 1.526 64.626 63.100 -0.000 0.000 0.913 13 P CB -0.520 31.180 31.700 -0.000 0.000 0.738 14 G N 1.493 110.293 108.800 -0.000 0.000 3.383 14 G HA2 0.117 4.077 3.960 -0.000 0.000 0.685 14 G HA3 0.117 4.077 3.960 -0.000 0.000 0.685 14 G C -2.376 172.524 174.900 -0.000 0.000 1.104 14 G CA -0.444 44.656 45.100 -0.000 0.000 0.957 14 G HN 0.581 8.871 8.290 -0.000 0.000 0.461 29 G N 0.000 108.800 108.800 -0.000 0.000 0.000 29 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 29 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 29 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 29 G HN 0.000 8.290 8.290 -0.000 0.000 0.000