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_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 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.074 176.094 -0.033 0.000 1.182 1 V CA 0.000 62.286 62.300 -0.024 0.000 1.235 1 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 2 G N 3.195 111.970 108.800 -0.041 0.000 2.568 2 G HA2 0.428 4.405 3.960 0.028 0.000 0.222 2 G HA3 0.428 4.405 3.960 0.028 0.000 0.222 2 G C -0.102 174.782 174.900 -0.026 0.000 1.321 2 G CA 0.057 45.128 45.100 -0.050 0.000 0.893 2 G HN 2.265 nan 8.290 nan 0.000 0.569 15 W N 0.000 121.289 121.300 -0.018 0.000 0.000 15 W HA 0.000 4.677 4.660 0.028 0.000 0.000 15 W CA 0.000 57.301 57.345 -0.074 0.000 0.000 15 W CB 0.000 29.416 29.460 -0.073 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000