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 2v83_1_D DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARK 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 1.113 121.613 120.500 -0.000 0.000 2.390 2 R HA 0.694 5.034 4.340 -0.000 0.000 0.291 2 R C 0.423 176.723 176.300 -0.000 0.000 1.070 2 R CA 0.592 56.692 56.100 -0.000 0.000 1.014 2 R CB 0.871 31.171 30.300 -0.000 0.000 1.007 2 R HN 1.070 9.340 8.270 -0.000 0.000 0.466 6 T N -3.335 111.219 114.554 -0.000 0.000 3.054 6 T HA 0.507 4.857 4.350 -0.000 0.000 0.255 6 T C 0.904 175.604 174.700 -0.000 0.000 1.035 6 T CA 0.381 62.481 62.100 -0.000 0.000 0.941 6 T CB 0.538 69.406 68.868 -0.000 0.000 1.026 6 T HN 0.293 8.533 8.240 -0.000 0.000 0.533 7 A N 3.512 126.332 122.820 -0.000 0.000 2.477 7 A HA 0.453 4.773 4.320 -0.000 0.000 0.246 7 A C 0.837 178.421 177.584 -0.000 0.000 1.078 7 A CA -0.826 51.211 52.037 -0.000 0.000 0.770 7 A CB 0.129 19.129 19.000 -0.000 0.000 1.011 7 A HN 0.545 8.695 8.150 -0.000 0.000 0.494 8 R N 2.427 122.927 120.500 -0.000 0.000 2.404 8 R HA 0.158 4.498 4.340 -0.000 0.000 0.315 8 R C -0.364 175.936 176.300 -0.000 0.000 1.032 8 R CA -0.053 56.047 56.100 -0.000 0.000 0.992 8 R CB -0.263 30.037 30.300 -0.000 0.000 0.959 8 R HN 0.731 9.001 8.270 -0.000 0.000 0.428 9 K N 0.000 120.400 120.400 -0.000 0.000 2.780 9 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 9 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 9 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 9 K HN 0.000 8.250 8.250 -0.000 0.000 0.543