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 3o0e_1_O DATA FIRST_RESID 2 DATA SEQUENCE SGGDGRGHNT G 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 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 2 S C 0.000 174.600 174.600 -0.000 0.000 1.055 2 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 G N 1.554 110.354 108.800 -0.000 0.000 2.677 3 G HA2 0.225 4.185 3.960 -0.000 0.000 0.321 3 G HA3 0.225 4.185 3.960 -0.000 0.000 0.321 3 G C 0.688 175.588 174.900 -0.000 0.000 1.181 3 G CA 0.687 45.786 45.100 -0.000 0.000 0.965 3 G HN 2.341 10.631 8.290 -0.000 0.000 0.548 4 G N -2.943 105.857 108.800 -0.000 0.000 2.359 4 G HA2 0.601 4.561 3.960 -0.000 0.000 0.314 4 G HA3 0.601 4.561 3.960 -0.000 0.000 0.314 4 G C -0.326 174.574 174.900 -0.000 0.000 1.364 4 G CA 1.184 46.284 45.100 -0.000 0.000 0.978 4 G HN 2.897 11.187 8.290 -0.000 0.000 0.615 5 D N -2.430 117.970 120.400 -0.000 0.000 2.125 5 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 5 D C 1.967 178.267 176.300 -0.000 0.000 0.851 5 D CA 1.742 55.742 54.000 -0.000 0.000 1.521 5 D CB -1.583 39.217 40.800 -0.000 0.000 1.397 5 D HN 2.710 11.080 8.370 -0.000 0.000 0.720 6 G N -1.498 107.302 108.800 -0.000 0.000 2.500 6 G HA2 0.687 4.647 3.960 -0.000 0.000 0.299 6 G HA3 0.687 4.647 3.960 -0.000 0.000 0.299 6 G C -0.826 174.074 174.900 -0.000 0.000 1.242 6 G CA 0.701 45.801 45.100 -0.000 0.000 0.859 6 G HN 0.872 9.162 8.290 -0.000 0.000 0.481 7 R N -2.589 117.911 120.500 -0.000 0.000 3.270 7 R HA 0.776 5.116 4.340 -0.000 0.000 0.252 7 R C 0.412 176.712 176.300 -0.000 0.000 1.331 7 R CA 0.251 56.351 56.100 -0.000 0.000 1.028 7 R CB 1.099 31.399 30.300 -0.000 0.000 1.450 7 R HN 1.505 9.775 8.270 -0.000 0.000 0.471 8 G N -2.210 106.590 108.800 -0.000 0.000 4.681 8 G HA2 0.200 4.160 3.960 -0.000 0.000 0.220 8 G HA3 0.200 4.160 3.960 -0.000 0.000 0.220 8 G C -1.064 173.836 174.900 -0.000 0.000 0.713 8 G CA 0.138 45.238 45.100 -0.000 0.000 1.021 8 G HN 0.761 9.051 8.290 -0.000 0.000 0.751 9 H N -0.487 118.583 119.070 -0.000 0.000 2.505 9 H HA 0.897 5.453 4.556 -0.000 0.000 0.338 9 H C -0.541 174.787 175.328 -0.000 0.000 1.057 9 H CA -0.285 55.763 56.048 -0.000 0.000 1.202 9 H CB 1.859 31.621 29.762 -0.000 0.000 1.466 9 H HN 0.448 8.728 8.280 -0.000 0.000 0.499 10 N N 0.639 119.339 118.700 -0.000 0.000 3.171 10 N HA 0.558 5.298 4.740 -0.000 0.000 0.239 10 N C -0.320 175.190 175.510 -0.000 0.000 1.275 10 N CA 0.692 53.742 53.050 -0.000 0.000 0.920 10 N CB 1.766 40.253 38.487 -0.000 0.000 1.554 10 N HN 1.295 9.675 8.380 -0.000 0.000 0.504 11 T N -0.147 114.407 114.554 -0.000 0.000 5.348 11 T HA 0.586 4.936 4.350 -0.000 0.000 0.212 11 T C 0.312 175.012 174.700 -0.000 0.000 0.882 11 T CA 0.467 62.567 62.100 -0.000 0.000 0.602 11 T CB -1.338 67.530 68.868 -0.000 0.000 0.562 11 T HN 1.287 9.527 8.240 -0.000 0.000 0.265 12 G N 0.000 108.800 108.800 -0.000 0.000 0.000 12 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 12 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 12 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 12 G HN 0.000 8.290 8.290 -0.000 0.000 0.000