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 1grm_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 0.000 176.145 176.094 0.086 0.000 1.182 1 V CA 0.000 62.348 62.300 0.080 0.000 1.235 1 V CB 0.000 31.861 31.823 0.064 0.000 1.184 2 G N 3.059 111.925 108.800 0.111 0.000 2.911 2 G HA2 0.688 4.689 3.960 0.069 0.000 0.103 2 G HA3 0.688 4.689 3.960 0.069 0.000 0.103 2 G C -0.107 174.887 174.900 0.156 0.000 2.154 2 G CA 0.729 45.899 45.100 0.115 0.000 1.076 2 G HN 1.998 nan 8.290 nan 0.000 0.296 15 W N 0.000 121.372 121.300 0.121 0.000 0.000 15 W HA 0.000 4.697 4.660 0.062 0.000 0.000 15 W CA 0.000 57.423 57.345 0.131 0.000 0.000 15 W CB 0.000 29.613 29.460 0.255 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000