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_C 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 0.016 120.216 120.200 -0.000 0.000 2.404 12 E HA 0.432 4.782 4.350 -0.000 0.000 0.261 12 E C 1.020 177.620 176.600 -0.000 0.000 1.074 12 E CA 0.265 56.665 56.400 -0.000 0.000 0.917 12 E CB 1.351 31.051 29.700 -0.000 0.000 0.965 12 E HN 0.856 9.216 8.360 -0.000 0.000 0.433 13 A N 2.271 125.091 122.820 -0.000 0.000 2.561 13 A HA 0.242 4.562 4.320 -0.000 0.000 0.234 13 A C 0.887 178.471 177.584 -0.000 0.000 1.055 13 A CA 0.647 52.684 52.037 -0.000 0.000 0.756 13 A CB -0.050 18.950 19.000 -0.000 0.000 0.986 13 A HN 0.577 8.727 8.150 -0.000 0.000 0.505 14 G N 2.016 110.816 108.800 -0.000 0.000 2.699 14 G HA2 0.420 4.380 3.960 -0.000 0.000 0.246 14 G HA3 0.420 4.380 3.960 -0.000 0.000 0.246 14 G C -0.926 173.974 174.900 -0.000 0.000 1.219 14 G CA -0.216 44.884 45.100 -0.000 0.000 0.866 14 G HN 0.881 9.171 8.290 -0.000 0.000 0.572 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