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 1jo3_1_A DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX FXWXW 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 4.195 4.120 0.126 0.000 0.244 1 V C 0.000 176.167 176.094 0.121 0.000 1.182 1 V CA 0.000 62.366 62.300 0.110 0.000 1.235 1 V CB 0.000 31.871 31.823 0.080 0.000 1.184 2 G N 7.614 116.508 108.800 0.156 0.000 2.793 2 G HA2 -0.123 3.937 3.960 0.166 0.000 0.197 2 G HA3 -0.123 3.916 3.960 0.131 0.000 0.197 2 G C -1.929 173.107 174.900 0.227 0.000 2.112 2 G CA 0.538 45.737 45.100 0.166 0.000 1.556 2 G HN 0.735 9.131 8.290 0.176 0.000 0.534 15 W N 0.000 121.322 121.300 0.037 0.000 0.000 15 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 15 W CA 0.000 57.357 57.345 0.020 0.000 0.000 15 W CB 0.000 29.552 29.460 0.153 0.000 0.000 15 W HN 0.000 8.288 8.180 0.180 0.000 0.000