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 1mag_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 4.170 4.120 0.083 0.000 0.244 1 V C 0.000 176.172 176.094 0.130 0.000 1.182 1 V CA 0.000 62.356 62.300 0.093 0.000 1.235 1 V CB 0.000 31.874 31.823 0.085 0.000 1.184 2 G N 5.477 114.373 108.800 0.160 0.000 2.591 2 G HA2 0.124 4.260 3.960 0.293 0.000 0.104 2 G HA3 0.124 4.192 3.960 0.179 0.000 0.104 2 G C -2.529 172.526 174.900 0.259 0.000 1.097 2 G CA 0.701 45.934 45.100 0.222 0.000 1.076 2 G HN 0.072 8.443 8.290 0.135 0.000 0.485 15 W N 0.000 121.115 121.300 -0.309 0.000 0.000 15 W HA 0.000 4.587 4.660 -0.122 0.000 0.000 15 W CA 0.000 57.212 57.345 -0.222 0.000 0.000 15 W CB 0.000 29.312 29.460 -0.247 0.000 0.000 15 W HN 0.000 8.003 8.180 -0.295 0.000 0.000