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 1bdw_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 0.000 176.117 176.094 0.038 0.000 1.182 1 V CA 0.000 62.321 62.300 0.035 0.000 1.235 1 V CB 0.000 31.841 31.823 0.029 0.000 1.184 2 G N 2.491 111.320 108.800 0.048 0.000 2.553 2 G HA2 0.757 4.904 3.960 0.311 0.000 0.106 2 G HA3 0.757 4.904 3.960 0.311 0.000 0.106 2 G C -0.582 174.358 174.900 0.065 0.000 1.126 2 G CA 0.546 45.677 45.100 0.052 0.000 1.075 2 G HN 1.880 nan 8.290 nan 0.000 0.472 15 W N 0.000 121.345 121.300 0.074 0.000 0.000 15 W HA 0.000 4.839 4.660 0.299 0.000 0.000 15 W CA 0.000 57.378 57.345 0.056 0.000 0.000 15 W CB 0.000 29.490 29.460 0.050 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000