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 1nrm_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX WXWXW 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 V HA 0.000 4.221 4.120 0.169 0.000 0.244 1 V C 0.000 176.182 176.094 0.147 0.000 1.182 1 V CA 0.000 62.386 62.300 0.143 0.000 1.235 1 V CB 0.000 31.890 31.823 0.111 0.000 1.184 2 G N 4.461 113.363 108.800 0.170 0.000 3.662 2 G HA2 -0.225 3.824 3.960 0.148 0.000 0.251 2 G HA3 -0.225 3.811 3.960 0.126 0.000 0.251 2 G C -2.114 172.919 174.900 0.221 0.000 1.815 2 G CA 0.232 45.429 45.100 0.161 0.000 1.373 2 G HN 0.593 8.904 8.290 0.189 0.093 0.571 15 W N 0.000 121.338 121.300 0.063 0.000 0.000 15 W HA 0.000 4.679 4.660 0.031 0.000 0.000 15 W CA 0.000 57.373 57.345 0.047 0.000 0.000 15 W CB 0.000 29.564 29.460 0.173 0.000 0.000 15 W HN 0.000 8.402 8.180 0.370 0.000 0.000