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 2h9m_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTKQ 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 2 R N -0.128 120.372 120.500 -0.000 0.000 2.185 2 R HA -0.179 4.161 4.340 -0.000 0.000 0.247 2 R C 1.669 177.969 176.300 -0.000 0.000 1.159 2 R CA 2.625 58.725 56.100 -0.000 0.000 0.988 2 R CB -0.468 29.832 30.300 -0.000 0.000 0.871 2 R HN 0.949 9.219 8.270 -0.000 0.000 0.458 3 T N -2.386 112.168 114.554 -0.000 0.000 3.160 3 T HA 0.077 4.427 4.350 -0.000 0.000 0.257 3 T C 0.444 175.144 174.700 -0.000 0.000 1.147 3 T CA 0.418 62.518 62.100 -0.000 0.000 1.064 3 T CB 0.084 68.952 68.868 -0.000 0.000 0.949 3 T HN 0.118 8.358 8.240 -0.000 0.000 0.526 4 K N 1.637 122.037 120.400 -0.000 0.000 2.259 4 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 4 K C 0.022 176.622 176.600 -0.000 0.000 0.936 4 K CA -0.870 55.417 56.287 -0.000 0.000 0.810 4 K CB 2.058 34.558 32.500 -0.000 0.000 1.143 4 K HN 0.452 8.702 8.250 -0.000 0.000 0.427 5 Q N 0.000 119.800 119.800 -0.000 0.000 0.000 5 Q HA 0.000 4.340 4.340 -0.000 0.000 0.000 5 Q CA 0.000 55.803 55.803 -0.000 0.000 0.000 5 Q CB 0.000 28.738 28.738 -0.000 0.000 0.000 5 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000