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 3kv4_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARTXQTARXS TGGK 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 1.037 121.537 120.500 -0.000 0.000 2.457 2 R HA 0.440 4.780 4.340 -0.000 0.000 0.335 2 R C 0.469 176.769 176.300 -0.000 0.000 1.003 2 R CA 1.590 57.690 56.100 -0.000 0.000 1.003 2 R CB -0.584 29.716 30.300 -0.000 0.000 0.950 2 R HN 1.223 9.493 8.270 -0.000 0.000 0.428 6 T N -3.278 111.276 114.554 -0.000 0.000 3.004 6 T HA 0.377 4.727 4.350 -0.000 0.000 0.266 6 T C 0.734 175.434 174.700 -0.000 0.000 0.986 6 T CA 0.493 62.593 62.100 -0.000 0.000 0.902 6 T CB 0.470 69.338 68.868 -0.000 0.000 1.118 6 T HN 0.535 8.775 8.240 -0.000 0.000 0.522 7 A N 2.494 125.314 122.820 -0.000 0.000 3.091 7 A HA 0.622 4.942 4.320 -0.000 0.000 0.264 7 A C 0.347 177.931 177.584 -0.000 0.000 1.673 7 A CA -0.611 51.426 52.037 -0.000 0.000 1.362 7 A CB -0.327 18.673 19.000 -0.000 0.000 1.137 7 A HN 0.302 8.452 8.150 -0.000 0.000 0.617 11 T N -2.756 111.798 114.554 -0.000 0.000 3.004 11 T HA 0.598 4.948 4.350 -0.000 0.000 0.266 11 T C 1.576 176.276 174.700 -0.000 0.000 0.986 11 T CA 0.881 62.981 62.100 -0.000 0.000 0.902 11 T CB 0.101 68.969 68.868 -0.000 0.000 1.118 11 T HN 2.458 10.698 8.240 -0.000 0.000 0.522 12 G N 1.122 109.922 108.800 -0.000 0.000 2.299 12 G HA2 0.054 4.014 3.960 -0.000 0.000 0.237 12 G HA3 0.054 4.014 3.960 -0.000 0.000 0.237 12 G C 1.381 176.281 174.900 -0.000 0.000 1.027 12 G CA 0.553 45.653 45.100 -0.000 0.000 0.619 12 G HN 1.626 9.916 8.290 -0.000 0.000 0.513 13 G N 1.727 110.527 108.800 -0.000 0.000 2.651 13 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.315 13 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.315 13 G C 0.758 175.658 174.900 -0.000 0.000 1.258 13 G CA 2.440 47.540 45.100 -0.000 0.000 1.002 13 G HN 2.080 10.370 8.290 -0.000 0.000 0.551 14 K N 0.000 120.400 120.400 -0.000 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 14 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 14 K HN 0.000 8.250 8.250 -0.000 0.000 0.543