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_B DATA FIRST_RESID 31 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 31 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 31 P C 0.000 177.300 177.300 -0.000 0.000 1.155 31 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 31 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 43 P HA 0.367 4.787 4.420 -0.000 0.000 0.262 43 P C 0.916 178.216 177.300 -0.000 0.000 1.182 43 P CA 0.286 63.386 63.100 -0.000 0.000 0.761 43 P CB 1.215 32.915 31.700 -0.000 0.000 0.795 44 G N 3.513 112.313 108.800 -0.000 0.000 2.553 44 G HA2 0.437 4.397 3.960 -0.000 0.000 0.278 44 G HA3 0.437 4.397 3.960 -0.000 0.000 0.278 44 G C -1.608 173.292 174.900 -0.000 0.000 1.349 44 G CA -0.730 44.370 45.100 -0.000 0.000 1.037 44 G HN 0.622 8.912 8.290 -0.000 0.000 0.508 59 G N 0.000 108.800 108.800 -0.000 0.000 0.000 59 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 59 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 59 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 59 G HN 0.000 8.290 8.290 -0.000 0.000 0.000