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 3p46_1_B DATA FIRST_RESID 2 DATA SEQUENCE GPXGPXGLXG EAGPXGP 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 2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 -0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 12 E N 0.566 120.766 120.200 -0.000 0.000 2.409 12 E HA 0.483 4.833 4.350 -0.000 0.000 0.257 12 E C 0.669 177.269 176.600 -0.000 0.000 1.150 12 E CA 0.211 56.611 56.400 -0.000 0.000 0.942 12 E CB 0.879 30.578 29.700 -0.000 0.000 0.979 12 E HN 1.176 9.536 8.360 -0.000 0.000 0.447 13 A N 1.748 124.568 122.820 -0.000 0.000 2.555 13 A HA 0.372 4.692 4.320 -0.000 0.000 0.233 13 A C 0.864 178.448 177.584 -0.000 0.000 1.060 13 A CA 0.404 52.441 52.037 -0.000 0.000 0.759 13 A CB -0.371 18.629 19.000 -0.000 0.000 0.995 13 A HN 0.696 8.846 8.150 -0.000 0.000 0.506 14 G N 1.334 110.134 108.800 -0.000 0.000 2.683 14 G HA2 0.450 4.410 3.960 -0.000 0.000 0.260 14 G HA3 0.450 4.410 3.960 -0.000 0.000 0.260 14 G C -1.406 173.494 174.900 -0.000 0.000 1.238 14 G CA -0.471 44.629 45.100 -0.000 0.000 0.934 14 G HN 0.791 9.081 8.290 -0.000 0.000 0.534 18 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 18 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 18 P CB 0.000 31.700 31.700 -0.000 0.000 0.000