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 3g6n_1_F DATA FIRST_RESID 1 DATA SEQUENCE MAS 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 1 M C 0.000 176.300 176.300 -0.000 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 A N 0.291 123.111 122.820 -0.000 0.000 2.469 2 A HA 0.866 5.186 4.320 -0.000 0.000 0.299 2 A C -0.277 177.307 177.584 -0.000 0.000 1.098 2 A CA 0.031 52.068 52.037 -0.000 0.000 0.737 2 A CB 1.298 20.298 19.000 -0.000 0.000 1.312 2 A HN 0.908 9.058 8.150 -0.000 0.000 0.414 3 S N 0.000 115.700 115.700 -0.000 0.000 2.498 3 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 3 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 3 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 S HN 0.000 8.310 8.310 -0.000 0.000 0.517