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_B 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 4.139 4.120 0.032 0.000 0.244 1 V C 0.000 176.112 176.094 0.030 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.835 31.823 0.020 0.000 1.184 2 G N 5.322 114.146 108.800 0.040 0.000 2.491 2 G HA2 -0.062 3.921 3.960 0.039 0.000 0.183 2 G HA3 -0.062 3.924 3.960 0.043 0.000 0.183 2 G C -1.955 172.982 174.900 0.062 0.000 1.221 2 G CA 0.311 45.438 45.100 0.045 0.000 0.996 2 G HN 0.094 8.411 8.290 0.045 0.000 0.474 15 W N 0.000 121.197 121.300 -0.172 0.000 0.000 15 W HA 0.000 4.556 4.660 -0.174 0.000 0.000 15 W CA 0.000 57.261 57.345 -0.139 0.000 0.000 15 W CB 0.000 29.413 29.460 -0.079 0.000 0.000 15 W HN 0.000 8.288 8.180 0.180 0.000 0.000