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 1kui_1_B DATA FIRST_RESID 251 DATA SEQUENCE EQW 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.527 176.600 -0.122 0.000 1.382 251 E CA 0.000 56.320 56.400 -0.134 0.000 0.976 251 E CB 0.000 29.563 29.700 -0.229 0.000 0.812 252 Q N 1.802 121.583 119.800 -0.031 0.000 2.293 252 Q HA 0.764 5.109 4.340 0.008 0.000 0.261 252 Q C -0.783 175.340 176.000 0.206 0.000 0.960 252 Q CA -0.851 54.999 55.803 0.078 0.000 0.882 252 Q CB 1.866 30.648 28.738 0.074 0.000 1.275 252 Q HN 0.710 nan 8.270 nan 0.000 0.445 253 W N 0.000 121.300 121.300 -0.000 0.000 2.388 253 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 253 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 253 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 253 W HN 0.000 nan 8.180 nan 0.000 0.535