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 1av2_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 4.147 4.120 0.045 0.000 0.244 1 V C 0.000 176.124 176.094 0.050 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 5.414 114.252 108.800 0.063 0.000 2.491 2 G HA2 -0.047 3.953 3.960 0.066 0.000 0.183 2 G HA3 -0.047 3.945 3.960 0.053 0.000 0.183 2 G C -1.933 173.012 174.900 0.075 0.000 1.221 2 G CA 0.292 45.431 45.100 0.063 0.000 0.996 2 G HN 0.171 8.503 8.290 0.070 0.000 0.474 15 W N 0.000 121.183 121.300 -0.196 0.000 0.000 15 W HA 0.000 4.545 4.660 -0.191 0.000 0.000 15 W CA 0.000 57.248 57.345 -0.162 0.000 0.000 15 W CB 0.000 29.391 29.460 -0.114 0.000 0.000 15 W HN 0.000 8.260 8.180 0.133 0.000 0.000