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 1zl1_1_C DATA FIRST_RESID 1 DATA SEQUENCE WHW 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 W HA 0.000 nan 4.660 nan 0.000 0.303 1 W C 0.000 176.622 176.519 0.172 0.000 1.175 1 W CA 0.000 57.407 57.345 0.103 0.000 1.226 1 W CB 0.000 29.514 29.460 0.089 0.000 1.126 2 H N 1.452 120.676 119.070 0.257 0.000 2.967 2 H HA 0.324 4.880 4.556 -0.000 0.000 0.318 2 H C -1.110 174.335 175.328 0.195 0.000 1.375 2 H CA -0.753 55.395 56.048 0.165 0.000 1.132 2 H CB 1.752 31.518 29.762 0.006 0.000 1.848 2 H HN 0.500 nan 8.280 nan 0.000 0.524 3 W N 0.000 121.217 121.300 -0.138 0.000 2.388 3 W HA 0.000 4.661 4.660 0.002 0.000 0.303 3 W CA 0.000 57.226 57.345 -0.198 0.000 1.226 3 W CB 0.000 29.425 29.460 -0.058 0.000 1.126 3 W HN 0.000 nan 8.180 nan 0.000 0.535