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 2co0_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTKQT 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 1.250 121.750 120.500 -0.000 0.000 2.159 2 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 2 R C 1.916 178.216 176.300 -0.000 0.000 1.131 2 R CA 2.391 58.492 56.100 -0.000 0.000 0.982 2 R CB -0.446 29.854 30.300 -0.000 0.000 0.868 2 R HN 0.569 8.839 8.270 -0.000 0.000 0.453 3 T N -1.985 112.569 114.554 -0.000 0.000 3.051 3 T HA 0.021 4.371 4.350 -0.000 0.000 0.269 3 T C 0.655 175.355 174.700 -0.000 0.000 1.127 3 T CA 0.647 62.747 62.100 -0.000 0.000 1.107 3 T CB 0.051 68.919 68.868 -0.000 0.000 0.898 3 T HN 0.135 8.375 8.240 -0.000 0.000 0.517 4 K N 0.892 121.292 120.400 -0.000 0.000 2.221 4 K HA 0.376 4.696 4.320 -0.000 0.000 0.243 4 K C -0.466 176.134 176.600 -0.000 0.000 0.968 4 K CA -0.784 55.503 56.287 -0.000 0.000 0.846 4 K CB 1.732 34.232 32.500 -0.000 0.000 1.141 4 K HN 0.166 8.416 8.250 -0.000 0.000 0.434 5 Q N 1.296 121.096 119.800 -0.000 0.000 2.256 5 Q HA 0.455 4.795 4.340 -0.000 0.000 0.254 5 Q C -0.899 175.101 176.000 -0.000 0.000 0.916 5 Q CA 0.185 55.988 55.803 -0.000 0.000 0.932 5 Q CB 1.219 29.957 28.738 -0.000 0.000 1.207 5 Q HN 0.893 9.163 8.270 -0.000 0.000 0.426 6 T N 0.000 114.554 114.554 -0.000 0.000 3.816 6 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 6 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 6 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 6 T HN 0.000 8.240 8.240 -0.000 0.000 0.658