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 2izq_1_D DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX YXWXW 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 4.153 4.120 0.055 0.000 0.244 1 V C 0.000 176.125 176.094 0.051 0.000 1.182 1 V CA 0.000 62.329 62.300 0.048 0.000 1.235 1 V CB 0.000 31.852 31.823 0.049 0.000 1.184 2 G N 5.656 114.495 108.800 0.065 0.000 2.439 2 G HA2 -0.108 3.882 3.960 0.050 0.000 0.186 2 G HA3 -0.108 3.890 3.960 0.063 0.000 0.186 2 G C -1.792 173.151 174.900 0.071 0.000 1.260 2 G CA 0.107 45.244 45.100 0.062 0.000 1.020 2 G HN 0.114 8.449 8.290 0.075 0.000 0.470 15 W N 0.000 121.161 121.300 -0.232 0.000 2.388 15 W HA 0.000 4.541 4.660 -0.199 0.000 0.303 15 W CA 0.000 57.238 57.345 -0.178 0.000 1.226 15 W CB 0.000 29.381 29.460 -0.132 0.000 1.126 15 W HN 0.000 8.229 8.180 0.082 0.000 0.535