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 3abn_1_C DATA FIRST_RESID 4 DATA SEQUENCE PPGPPGPPGX DGPPGPPGPP GPPG 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 P HA 0.499 4.919 4.420 -0.000 0.000 0.272 5 P C 0.387 177.687 177.300 -0.000 0.000 1.230 5 P CA -0.112 62.988 63.100 -0.000 0.000 0.788 5 P CB 0.271 31.971 31.700 -0.000 0.000 0.949 6 G N 1.210 110.010 108.800 -0.000 0.000 2.653 6 G HA2 0.420 4.380 3.960 -0.000 0.000 0.265 6 G HA3 0.420 4.380 3.960 -0.000 0.000 0.265 6 G C -2.120 172.780 174.900 -0.000 0.000 1.237 6 G CA -0.807 44.293 45.100 -0.000 0.000 0.946 6 G HN 0.524 8.814 8.290 -0.000 0.000 0.522 7 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 7 P C -2.457 174.843 177.300 -0.000 0.000 1.246 7 P CA -1.006 62.094 63.100 -0.000 0.000 0.795 7 P CB -0.285 31.415 31.700 -0.000 0.000 1.006 8 P HA 0.133 4.553 4.420 -0.000 0.000 0.266 8 P C 0.616 177.916 177.300 -0.000 0.000 1.193 8 P CA 0.195 63.295 63.100 -0.000 0.000 0.770 8 P CB -0.065 31.635 31.700 -0.000 0.000 0.836 9 G N 2.628 111.428 108.800 -0.000 0.000 2.699 9 G HA2 0.339 4.299 3.960 -0.000 0.000 0.246 9 G HA3 0.339 4.299 3.960 -0.000 0.000 0.246 9 G C -2.172 172.728 174.900 -0.000 0.000 1.219 9 G CA -0.742 44.358 45.100 -0.000 0.000 0.866 9 G HN 0.399 8.689 8.290 -0.000 0.000 0.572 10 P HA 0.290 4.710 4.420 -0.000 0.000 0.272 10 P C -2.219 175.081 177.300 -0.000 0.000 1.230 10 P CA -0.988 62.112 63.100 -0.000 0.000 0.788 10 P CB -0.402 31.298 31.700 -0.000 0.000 0.949 11 P HA 0.163 4.583 4.420 -0.000 0.000 0.266 11 P C 0.615 177.915 177.300 -0.000 0.000 1.193 11 P CA 0.094 63.194 63.100 -0.000 0.000 0.770 11 P CB 0.159 31.859 31.700 -0.000 0.000 0.836 15 G N 0.519 109.320 108.800 -0.000 0.000 2.684 15 G HA2 0.473 4.433 3.960 -0.000 0.000 0.255 15 G HA3 0.473 4.433 3.960 -0.000 0.000 0.255 15 G C -1.972 172.928 174.900 -0.000 0.000 1.219 15 G CA -0.564 44.536 45.100 -0.000 0.000 0.901 15 G HN 0.314 8.604 8.290 -0.000 0.000 0.548 16 P HA 0.207 4.627 4.420 -0.000 0.000 0.269 16 P C -1.912 175.388 177.300 -0.000 0.000 1.217 16 P CA -0.743 62.358 63.100 -0.000 0.000 0.783 16 P CB -0.169 31.531 31.700 -0.000 0.000 0.898 17 P HA 0.126 4.546 4.420 -0.000 0.000 0.269 17 P C 0.272 177.572 177.300 -0.000 0.000 1.215 17 P CA -0.080 63.020 63.100 -0.000 0.000 0.780 17 P CB 0.474 32.174 31.700 -0.000 0.000 0.898 18 G N 2.412 111.212 108.800 -0.000 0.000 2.651 18 G HA2 0.374 4.334 3.960 -0.000 0.000 0.260 18 G HA3 0.374 4.334 3.960 -0.000 0.000 0.260 18 G C -1.994 172.906 174.900 -0.000 0.000 1.216 18 G CA -0.770 44.330 45.100 -0.000 0.000 0.913 18 G HN 0.484 8.774 8.290 -0.000 0.000 0.535 19 P HA 0.332 4.752 4.420 -0.000 0.000 0.274 19 P C -2.428 174.872 177.300 -0.000 0.000 1.256 19 P CA -1.008 62.092 63.100 -0.000 0.000 0.795 19 P CB -0.225 31.475 31.700 -0.000 0.000 1.038 20 P HA 0.187 4.607 4.420 -0.000 0.000 0.268 20 P C 0.578 177.878 177.300 -0.000 0.000 1.208 20 P CA 0.013 63.113 63.100 -0.000 0.000 0.777 20 P CB -0.032 31.668 31.700 -0.000 0.000 0.875 21 G N 1.868 110.668 108.800 -0.000 0.000 2.683 21 G HA2 0.344 4.304 3.960 -0.000 0.000 0.260 21 G HA3 0.344 4.304 3.960 -0.000 0.000 0.260 21 G C -2.076 172.824 174.900 -0.000 0.000 1.238 21 G CA -0.743 44.357 45.100 -0.000 0.000 0.934 21 G HN 0.459 8.749 8.290 -0.000 0.000 0.534 22 P HA 0.281 4.701 4.420 -0.000 0.000 0.272 22 P C -2.458 174.842 177.300 -0.000 0.000 1.240 22 P CA -0.924 62.176 63.100 -0.000 0.000 0.791 22 P CB -0.328 31.372 31.700 -0.000 0.000 0.978 23 P HA 0.165 4.585 4.420 -0.000 0.000 0.267 23 P C 0.552 177.852 177.300 -0.000 0.000 1.200 23 P CA 0.171 63.270 63.100 -0.000 0.000 0.772 23 P CB 0.033 31.733 31.700 -0.000 0.000 0.855 24 G N 2.747 111.547 108.800 -0.000 0.000 2.634 24 G HA2 0.385 4.345 3.960 -0.000 0.000 0.255 24 G HA3 0.385 4.345 3.960 -0.000 0.000 0.255 24 G C -2.093 172.807 174.900 -0.000 0.000 1.205 24 G CA -0.754 44.346 45.100 -0.000 0.000 0.884 24 G HN 0.437 8.727 8.290 -0.000 0.000 0.549 25 P HA 0.330 4.750 4.420 -0.000 0.000 0.274 25 P C -2.452 174.848 177.300 -0.000 0.000 1.246 25 P CA -0.999 62.102 63.100 -0.000 0.000 0.795 25 P CB -0.077 31.623 31.700 -0.000 0.000 1.006 26 P HA 0.180 4.600 4.420 -0.000 0.000 0.269 26 P C 0.007 177.307 177.300 -0.000 0.000 1.209 26 P CA 0.017 63.117 63.100 -0.000 0.000 0.776 26 P CB 0.155 31.855 31.700 -0.000 0.000 0.876 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925