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 1alx_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 4.111 4.120 -0.015 0.000 0.244 1 V C 0.000 176.083 176.094 -0.019 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 2 G N 5.576 114.365 108.800 -0.018 0.000 2.527 2 G HA2 -0.152 3.797 3.960 -0.020 0.000 0.268 2 G HA3 -0.152 3.796 3.960 -0.021 0.000 0.268 2 G C -1.631 173.252 174.900 -0.028 0.000 1.175 2 G CA -0.361 44.726 45.100 -0.021 0.000 0.962 2 G HN 0.290 8.570 8.290 -0.016 0.000 0.560 15 W N 0.000 121.162 121.300 -0.229 0.000 0.000 15 W HA 0.000 4.580 4.660 -0.134 0.000 0.000 15 W CA 0.000 57.252 57.345 -0.155 0.000 0.000 15 W CB 0.000 29.366 29.460 -0.157 0.000 0.000 15 W HN 0.000 8.169 8.180 -0.019 0.000 0.000