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_D 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 1.059 121.559 120.500 -0.000 0.000 2.189 2 R HA -0.101 4.239 4.340 -0.000 0.000 0.223 2 R C 1.797 178.097 176.300 -0.000 0.000 1.092 2 R CA 2.122 58.222 56.100 -0.000 0.000 0.989 2 R CB -0.310 29.990 30.300 -0.000 0.000 0.876 2 R HN 0.529 8.799 8.270 -0.000 0.000 0.457 3 T N -2.000 112.554 114.554 -0.000 0.000 3.163 3 T HA 0.084 4.434 4.350 -0.000 0.000 0.260 3 T C 0.351 175.051 174.700 -0.000 0.000 1.156 3 T CA 0.370 62.470 62.100 -0.000 0.000 1.072 3 T CB 0.032 68.900 68.868 -0.000 0.000 0.937 3 T HN 0.089 8.329 8.240 -0.000 0.000 0.528 4 K N 1.152 121.552 120.400 -0.000 0.000 2.378 4 K HA 0.319 4.639 4.320 -0.000 0.000 0.252 4 K C -0.661 175.939 176.600 -0.000 0.000 0.931 4 K CA -0.702 55.586 56.287 -0.000 0.000 0.794 4 K CB 2.160 34.660 32.500 -0.000 0.000 1.181 4 K HN 0.110 8.360 8.250 -0.000 0.000 0.425 5 Q N 1.810 121.610 119.800 -0.000 0.000 2.239 5 Q HA 0.141 4.481 4.340 -0.000 0.000 0.286 5 Q C -0.467 175.533 176.000 -0.000 0.000 1.102 5 Q CA 1.044 56.847 55.803 -0.000 0.000 0.936 5 Q CB 0.224 28.962 28.738 -0.000 0.000 1.127 5 Q HN 0.896 9.166 8.270 -0.000 0.000 0.380 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