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 2dew_1_A DATA FIRST_RESID 1 DATA SEQUENCE TARKS 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 A N 1.197 124.017 122.820 -0.000 0.000 2.313 2 A HA 0.681 5.001 4.320 -0.000 0.000 0.261 2 A C 1.221 178.805 177.584 -0.000 0.000 1.090 2 A CA -0.150 51.887 52.037 -0.000 0.000 0.807 2 A CB 0.329 19.329 19.000 -0.000 0.000 1.055 2 A HN 0.439 8.589 8.150 -0.000 0.000 0.492 3 R N -0.330 120.170 120.500 -0.000 0.000 2.193 3 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 3 R C 1.671 177.971 176.300 -0.000 0.000 1.110 3 R CA 1.320 57.420 56.100 -0.000 0.000 0.988 3 R CB -0.006 30.294 30.300 -0.000 0.000 0.871 3 R HN 0.695 8.965 8.270 -0.000 0.000 0.458 4 K N 0.435 120.835 120.400 -0.000 0.000 2.007 4 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 4 K C 1.029 177.629 176.600 -0.000 0.000 1.047 4 K CA 0.671 56.958 56.287 -0.000 0.000 0.937 4 K CB -0.363 32.137 32.500 -0.000 0.000 0.718 4 K HN 0.046 8.296 8.250 -0.000 0.000 0.438 5 S N 0.000 115.700 115.700 -0.000 0.000 0.000 5 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 5 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 5 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 5 S HN 0.000 8.310 8.310 -0.000 0.000 0.000