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 2xdc_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 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.307 62.300 0.012 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 G N 2.195 111.004 108.800 0.015 0.000 2.550 2 G HA2 0.407 4.380 3.960 0.020 0.000 0.277 2 G HA3 0.407 4.380 3.960 0.020 0.000 0.277 2 G C 0.342 175.252 174.900 0.017 0.000 1.190 2 G CA 1.137 46.247 45.100 0.017 0.000 0.971 2 G HN 3.014 nan 8.290 nan 0.000 0.559 15 W N 0.000 121.242 121.300 -0.097 0.000 0.000 15 W HA 0.000 4.668 4.660 0.013 0.000 0.000 15 W CA 0.000 57.294 57.345 -0.084 0.000 0.000 15 W CB 0.000 29.417 29.460 -0.071 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000