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 3hna_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARTKQTARXS T 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 1.123 121.623 120.500 -0.000 0.000 2.486 2 R HA 0.669 5.009 4.340 -0.000 0.000 0.286 2 R C -0.291 176.009 176.300 -0.000 0.000 0.999 2 R CA -0.581 55.519 56.100 -0.000 0.000 0.993 2 R CB 1.312 31.612 30.300 -0.000 0.000 1.084 2 R HN 0.634 8.904 8.270 -0.000 0.000 0.487 3 T N 2.771 117.325 114.554 -0.000 0.000 2.901 3 T HA 0.125 4.475 4.350 -0.000 0.000 0.301 3 T C 0.392 175.092 174.700 -0.000 0.000 1.012 3 T CA -0.005 62.095 62.100 -0.000 0.000 1.135 3 T CB 0.703 69.571 68.868 -0.000 0.000 0.936 3 T HN 0.323 8.563 8.240 -0.000 0.000 0.539 4 K N 1.341 121.741 120.400 -0.000 0.000 2.531 4 K HA 0.325 4.645 4.320 -0.000 0.000 0.265 4 K C 1.464 178.064 176.600 -0.000 0.000 1.045 4 K CA -0.964 55.323 56.287 -0.000 0.000 1.040 4 K CB 0.415 32.915 32.500 -0.000 0.000 1.436 4 K HN 0.302 8.552 8.250 -0.000 0.000 0.571 5 Q N 0.247 120.047 119.800 -0.000 0.000 2.245 5 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 5 Q C 0.511 176.511 176.000 -0.000 0.000 0.955 5 Q CA 1.026 56.829 55.803 -0.000 0.000 0.870 5 Q CB 0.135 28.873 28.738 -0.000 0.000 0.945 5 Q HN 0.740 9.010 8.270 -0.000 0.000 0.461 6 T N -2.484 112.070 114.554 -0.000 0.000 2.932 6 T HA 0.742 5.092 4.350 -0.000 0.000 0.289 6 T C -0.243 174.457 174.700 -0.000 0.000 1.039 6 T CA -0.757 61.343 62.100 -0.000 0.000 1.024 6 T CB 2.125 70.993 68.868 -0.000 0.000 1.090 6 T HN 0.122 8.362 8.240 -0.000 0.000 0.496 7 A N 2.645 125.465 122.820 -0.000 0.000 2.477 7 A HA 0.609 4.929 4.320 -0.000 0.000 0.246 7 A C 0.434 178.018 177.584 -0.000 0.000 1.078 7 A CA -0.428 51.609 52.037 -0.000 0.000 0.770 7 A CB -0.022 18.978 19.000 -0.000 0.000 1.011 7 A HN 0.778 8.928 8.150 -0.000 0.000 0.494 11 T N 0.000 114.554 114.554 -0.000 0.000 0.000 11 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 11 T CA 0.000 62.100 62.100 -0.000 0.000 0.000 11 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 11 T HN 0.000 8.240 8.240 -0.000 0.000 0.000