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 1w5u_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 0.000 176.124 176.094 0.049 0.000 1.182 1 V CA 0.000 62.326 62.300 0.043 0.000 1.235 1 V CB 0.000 31.850 31.823 0.045 0.000 1.184 2 G N 4.305 113.142 108.800 0.063 0.000 2.439 2 G HA2 0.719 4.681 3.960 0.002 0.000 0.186 2 G HA3 0.719 4.681 3.960 0.002 0.000 0.186 2 G C -0.295 174.649 174.900 0.074 0.000 1.260 2 G CA 0.170 45.308 45.100 0.063 0.000 1.020 2 G HN 2.037 nan 8.290 nan 0.000 0.470 15 W N 0.000 121.170 121.300 -0.216 0.000 0.000 15 W HA 0.000 4.661 4.660 0.002 0.000 0.000 15 W CA 0.000 57.242 57.345 -0.172 0.000 0.000 15 W CB 0.000 29.388 29.460 -0.119 0.000 0.000 15 W HN 0.000 nan 8.180 nan 0.000 0.000