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 1mic_1_B 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 4.131 4.120 0.019 0.000 0.244 1 V C 0.000 176.104 176.094 0.016 0.000 1.182 1 V CA 0.000 62.310 62.300 0.016 0.000 1.235 1 V CB 0.000 31.831 31.823 0.014 0.000 1.184 2 G N 2.339 111.149 108.800 0.016 0.000 2.981 2 G HA2 -0.083 3.885 3.960 0.013 0.000 0.199 2 G HA3 -0.083 3.887 3.960 0.015 0.000 0.199 2 G C -0.581 174.332 174.900 0.020 0.000 1.434 2 G CA 0.238 45.347 45.100 0.016 0.000 0.800 2 G HN -0.072 8.227 8.290 0.015 0.000 0.702 15 W N 0.000 121.266 121.300 -0.057 0.000 0.000 15 W HA 0.000 4.659 4.660 -0.002 0.000 0.000 15 W CA 0.000 57.338 57.345 -0.012 0.000 0.000 15 W CB 0.000 29.444 29.460 -0.026 0.000 0.000 15 W HN 0.000 8.275 8.180 0.159 0.000 0.000