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_A 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 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 G N 2.937 111.731 108.800 -0.010 0.000 2.530 2 G HA2 0.755 5.134 3.960 0.699 0.000 0.081 2 G HA3 0.755 5.134 3.960 0.699 0.000 0.081 2 G C -0.523 174.334 174.900 -0.071 0.000 1.062 2 G CA 0.577 45.660 45.100 -0.029 0.000 1.108 2 G HN 1.840 nan 8.290 nan 0.000 0.466 15 W N 0.000 121.330 121.300 0.050 0.000 0.000 15 W HA 0.000 5.133 4.660 0.788 0.000 0.000 15 W CA 0.000 57.364 57.345 0.032 0.000 0.000 15 W CB 0.000 29.479 29.460 0.032 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000