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 2v87_1_D DATA FIRST_RESID 1 DATA SEQUENCE AXTXQTARKS 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 6 T N -3.769 110.785 114.554 -0.000 0.000 3.040 6 T HA 0.544 4.894 4.350 -0.000 0.000 0.266 6 T C 0.800 175.500 174.700 -0.000 0.000 1.005 6 T CA 0.352 62.452 62.100 -0.000 0.000 0.906 6 T CB 0.654 69.522 68.868 -0.000 0.000 1.082 6 T HN 0.278 8.518 8.240 -0.000 0.000 0.531 7 A N 1.656 124.476 122.820 -0.000 0.000 2.401 7 A HA 0.725 5.045 4.320 -0.000 0.000 0.259 7 A C 0.929 178.513 177.584 -0.000 0.000 1.103 7 A CA -0.461 51.577 52.037 -0.000 0.000 0.789 7 A CB -0.086 18.914 19.000 -0.000 0.000 1.035 7 A HN 0.866 9.016 8.150 -0.000 0.000 0.491 8 R N 0.924 121.424 120.500 -0.000 0.000 2.643 8 R HA 0.531 4.871 4.340 -0.000 0.000 0.270 8 R C 0.515 176.815 176.300 -0.000 0.000 1.061 8 R CA 0.627 56.727 56.100 -0.000 0.000 1.107 8 R CB -0.793 29.507 30.300 -0.000 0.000 0.999 8 R HN 1.602 9.872 8.270 -0.000 0.000 0.460 9 K N -0.373 120.027 120.400 -0.000 0.000 2.520 9 K HA 0.890 5.210 4.320 -0.000 0.000 0.256 9 K C 0.809 177.409 176.600 -0.000 0.000 1.033 9 K CA 0.369 56.656 56.287 -0.000 0.000 1.007 9 K CB 0.524 33.024 32.500 -0.000 0.000 1.330 9 K HN 2.227 10.477 8.250 -0.000 0.000 0.507 10 S N 0.000 115.700 115.700 -0.000 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 10 S HN 0.000 8.310 8.310 -0.000 0.000 0.517