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_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 -0.215 120.285 120.500 -0.000 0.000 2.170 2 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 2 R C 1.701 178.001 176.300 -0.000 0.000 1.145 2 R CA 2.679 58.779 56.100 -0.000 0.000 0.984 2 R CB -0.464 29.836 30.300 -0.000 0.000 0.869 2 R HN 0.947 9.217 8.270 -0.000 0.000 0.455 3 T N -2.261 112.293 114.554 -0.000 0.000 3.118 3 T HA 0.074 4.424 4.350 -0.000 0.000 0.260 3 T C 0.424 175.124 174.700 -0.000 0.000 1.139 3 T CA 0.437 62.537 62.100 -0.000 0.000 1.085 3 T CB 0.080 68.948 68.868 -0.000 0.000 0.934 3 T HN 0.119 8.359 8.240 -0.000 0.000 0.518 4 K N 1.311 121.711 120.400 -0.000 0.000 2.324 4 K HA 0.345 4.665 4.320 -0.000 0.000 0.253 4 K C -0.514 176.086 176.600 -0.000 0.000 0.932 4 K CA -0.691 55.596 56.287 -0.000 0.000 0.799 4 K CB 2.156 34.656 32.500 -0.000 0.000 1.154 4 K HN 0.153 8.403 8.250 -0.000 0.000 0.425 5 Q N 1.477 121.277 119.800 -0.000 0.000 2.364 5 Q HA 0.233 4.573 4.340 -0.000 0.000 0.267 5 Q C -0.561 175.439 176.000 -0.000 0.000 0.999 5 Q CA 0.741 56.544 55.803 -0.000 0.000 0.886 5 Q CB 0.758 29.496 28.738 -0.000 0.000 1.243 5 Q HN 0.893 9.163 8.270 -0.000 0.000 0.415 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