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 2agg_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAPK 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 2 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2 A C 0.000 177.584 177.584 -0.000 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 A N 2.366 125.186 122.820 -0.000 0.000 2.594 3 A HA 0.940 5.260 4.320 -0.000 0.000 0.295 3 A C -2.996 174.588 177.584 -0.000 0.000 1.071 3 A CA -1.151 50.886 52.037 -0.000 0.000 0.685 3 A CB 0.368 19.368 19.000 -0.000 0.000 1.285 3 A HN 0.810 8.960 8.150 -0.000 0.000 0.405 4 P HA 0.430 4.850 4.420 -0.000 0.000 0.269 4 P C -0.377 176.923 177.300 -0.000 0.000 1.215 4 P CA -0.006 63.094 63.100 -0.000 0.000 0.780 4 P CB 0.468 32.168 31.700 -0.000 0.000 0.898 5 K N 0.000 120.400 120.400 -0.000 0.000 2.780 5 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 5 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 5 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 5 K HN 0.000 8.250 8.250 -0.000 0.000 0.543