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 1alz_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 4.124 4.120 0.007 0.000 0.244 1 V C 0.000 176.099 176.094 0.008 0.000 1.182 1 V CA 0.000 62.305 62.300 0.008 0.000 1.235 1 V CB 0.000 31.828 31.823 0.009 0.000 1.184 2 G N 3.036 111.840 108.800 0.007 0.000 2.550 2 G HA2 -0.150 3.813 3.960 0.006 0.000 0.277 2 G HA3 -0.150 3.815 3.960 0.008 0.000 0.277 2 G C -1.821 173.083 174.900 0.005 0.000 1.190 2 G CA -0.393 44.711 45.100 0.007 0.000 0.971 2 G HN 0.285 8.579 8.290 0.007 0.000 0.559 15 W N 0.000 121.353 121.300 0.089 0.000 0.000 15 W HA 0.000 4.702 4.660 0.070 0.000 0.000 15 W CA 0.000 57.387 57.345 0.070 0.000 0.000 15 W CB 0.000 29.498 29.460 0.064 0.000 0.000 15 W HN 0.000 8.378 8.180 0.329 0.000 0.000