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 8gch_1_C DATA FIRST_RESID 250 DATA SEQUENCE GAW 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 250 G HA2 0.000 nan 3.960 nan 0.000 0.244 250 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 250 G C 0.000 174.763 174.900 -0.228 0.000 0.946 250 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 251 A N 0.363 123.118 122.820 -0.109 0.000 2.477 251 A HA 0.544 4.864 4.320 0.000 0.000 0.246 251 A C 0.011 177.654 177.584 0.098 0.000 1.078 251 A CA 0.129 52.124 52.037 -0.071 0.000 0.770 251 A CB 0.091 19.086 19.000 -0.009 0.000 1.011 251 A HN 0.587 nan 8.150 nan 0.000 0.494 252 W N 0.000 121.300 121.300 -0.000 0.000 2.388 252 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 252 W CA 0.000 57.345 57.345 -0.000 0.000 1.226 252 W CB 0.000 29.460 29.460 -0.000 0.000 1.126 252 W HN 0.000 nan 8.180 nan 0.000 0.535