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 1kug_1_B DATA FIRST_RESID 251 DATA SEQUENCE ENW 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 0.000 176.554 176.600 -0.077 0.000 1.382 251 E CA 0.000 56.338 56.400 -0.103 0.000 0.976 251 E CB 0.000 29.587 29.700 -0.189 0.000 0.812 252 N N 2.356 121.059 118.700 0.005 0.000 2.438 252 N HA 0.597 5.341 4.740 0.007 0.000 0.282 252 N C -0.728 174.912 175.510 0.216 0.000 1.037 252 N CA -0.320 52.789 53.050 0.098 0.000 0.942 252 N CB 1.258 39.794 38.487 0.082 0.000 1.136 252 N HN 0.608 nan 8.380 nan 0.000 0.481 253 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