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 3muk_1_D DATA FIRST_RESID 1 DATA SEQUENCE ATXAARK 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 A N 0.002 122.822 122.820 -0.000 0.000 2.520 5 A HA 0.574 4.894 4.320 -0.000 0.000 0.235 5 A C 1.003 178.587 177.584 -0.000 0.000 1.065 5 A CA 0.868 52.905 52.037 -0.000 0.000 0.764 5 A CB -0.331 18.669 19.000 -0.000 0.000 1.002 5 A HN 2.477 10.627 8.150 -0.000 0.000 0.502 6 R N 2.560 123.060 120.500 -0.000 0.000 2.484 6 R HA 0.265 4.605 4.340 -0.000 0.000 0.293 6 R C 0.308 176.608 176.300 -0.000 0.000 1.023 6 R CA 0.699 56.799 56.100 -0.000 0.000 1.037 6 R CB -0.707 29.593 30.300 -0.000 0.000 0.951 6 R HN 0.877 9.147 8.270 -0.000 0.000 0.418 7 K N 0.000 120.400 120.400 -0.000 0.000 2.780 7 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 7 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 7 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 7 K HN 0.000 8.250 8.250 -0.000 0.000 0.543