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 1gmk_1_D 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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.118 176.094 0.041 0.000 1.182 1 V CA 0.000 62.317 62.300 0.028 0.000 1.235 1 V CB 0.000 31.836 31.823 0.021 0.000 1.184 2 G N 3.317 112.149 108.800 0.054 0.000 2.632 2 G HA2 0.435 4.386 3.960 -0.015 0.000 0.224 2 G HA3 0.435 4.386 3.960 -0.015 0.000 0.224 2 G C -0.122 174.818 174.900 0.067 0.000 1.341 2 G CA 0.041 45.185 45.100 0.074 0.000 0.880 2 G HN 2.244 nan 8.290 nan 0.000 0.566 15 W N 0.000 121.297 121.300 -0.005 0.000 0.000 15 W HA 0.000 4.653 4.660 -0.012 0.000 0.000 15 W CA 0.000 57.335 57.345 -0.017 0.000 0.000 15 W CB 0.000 29.455 29.460 -0.008 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000