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 2d3f_1_F DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP GPPGPPG 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 P HA 0.445 4.865 4.420 -0.000 0.000 0.270 2 P C 0.168 177.468 177.300 -0.000 0.000 1.227 2 P CA -0.086 63.014 63.100 -0.000 0.000 0.788 2 P CB -0.234 31.466 31.700 -0.000 0.000 0.926 3 G N 0.640 109.440 108.800 -0.000 0.000 2.588 3 G HA2 0.432 4.392 3.960 -0.000 0.000 0.278 3 G HA3 0.432 4.392 3.960 -0.000 0.000 0.278 3 G C -2.149 172.751 174.900 -0.000 0.000 1.307 3 G CA -0.864 44.236 45.100 -0.000 0.000 1.016 3 G HN 0.542 8.832 8.290 -0.000 0.000 0.503 4 P HA 0.257 4.677 4.420 -0.000 0.000 0.272 4 P C -2.370 174.930 177.300 -0.000 0.000 1.230 4 P CA -0.785 62.315 63.100 -0.000 0.000 0.788 4 P CB -0.270 31.430 31.700 -0.000 0.000 0.949 5 P HA 0.140 4.560 4.420 -0.000 0.000 0.269 5 P C 0.611 177.911 177.300 -0.000 0.000 1.217 5 P CA 0.089 63.189 63.100 -0.000 0.000 0.783 5 P CB 0.007 31.707 31.700 -0.000 0.000 0.898 6 G N 1.637 110.437 108.800 -0.000 0.000 2.651 6 G HA2 0.399 4.359 3.960 -0.000 0.000 0.260 6 G HA3 0.399 4.359 3.960 -0.000 0.000 0.260 6 G C -2.125 172.775 174.900 -0.000 0.000 1.216 6 G CA -0.771 44.329 45.100 -0.000 0.000 0.913 6 G HN 0.447 8.737 8.290 -0.000 0.000 0.535 7 P HA 0.306 4.726 4.420 -0.000 0.000 0.274 7 P C -2.414 174.886 177.300 -0.000 0.000 1.246 7 P CA -0.940 62.160 63.100 -0.000 0.000 0.795 7 P CB -0.242 31.458 31.700 -0.000 0.000 1.006 8 P HA 0.179 4.599 4.420 -0.000 0.000 0.268 8 P C 0.600 177.900 177.300 -0.000 0.000 1.208 8 P CA 0.035 63.135 63.100 -0.000 0.000 0.777 8 P CB 0.036 31.736 31.700 -0.000 0.000 0.875 9 G N 1.918 110.718 108.800 -0.000 0.000 2.653 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.265 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.265 9 G C -2.097 172.803 174.900 -0.000 0.000 1.237 9 G CA -0.725 44.376 45.100 -0.000 0.000 0.946 9 G HN 0.448 8.738 8.290 -0.000 0.000 0.522 10 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 10 P C -2.468 174.832 177.300 -0.000 0.000 1.261 10 P CA -1.029 62.071 63.100 -0.000 0.000 0.800 10 P CB -0.279 31.421 31.700 -0.000 0.000 1.066 11 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 11 P C 0.549 177.849 177.300 -0.000 0.000 1.209 11 P CA 0.043 63.143 63.100 -0.000 0.000 0.776 11 P CB 0.015 31.715 31.700 -0.000 0.000 0.876 12 G N 2.380 111.180 108.800 -0.000 0.000 2.684 12 G HA2 0.393 4.353 3.960 -0.000 0.000 0.255 12 G HA3 0.393 4.353 3.960 -0.000 0.000 0.255 12 G C -1.825 173.075 174.900 -0.000 0.000 1.219 12 G CA -0.681 44.419 45.100 -0.000 0.000 0.901 12 G HN 0.479 8.769 8.290 -0.000 0.000 0.548 16 P HA 0.568 4.988 4.420 -0.000 0.000 0.274 16 P C -2.476 174.824 177.300 -0.000 0.000 1.256 16 P CA -0.845 62.255 63.100 -0.000 0.000 0.795 16 P CB -0.374 31.326 31.700 -0.000 0.000 1.038 17 P HA 0.222 4.642 4.420 -0.000 0.000 0.269 17 P C 0.454 177.754 177.300 -0.000 0.000 1.215 17 P CA -0.063 63.037 63.100 -0.000 0.000 0.780 17 P CB 0.072 31.772 31.700 -0.000 0.000 0.898 18 G N 2.289 111.089 108.800 -0.000 0.000 2.667 18 G HA2 0.362 4.322 3.960 -0.000 0.000 0.250 18 G HA3 0.362 4.322 3.960 -0.000 0.000 0.250 18 G C -2.074 172.826 174.900 -0.000 0.000 1.212 18 G CA -0.729 44.371 45.100 -0.000 0.000 0.874 18 G HN 0.453 8.743 8.290 -0.000 0.000 0.561 19 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 19 P C -2.405 174.895 177.300 -0.000 0.000 1.246 19 P CA -1.013 62.087 63.100 -0.000 0.000 0.795 19 P CB -0.215 31.485 31.700 -0.000 0.000 1.006 20 P HA 0.208 4.628 4.420 -0.000 0.000 0.269 20 P C 0.526 177.826 177.300 -0.000 0.000 1.215 20 P CA -0.007 63.093 63.100 -0.000 0.000 0.780 20 P CB 0.017 31.717 31.700 -0.000 0.000 0.898 21 G N 2.022 110.822 108.800 -0.000 0.000 2.684 21 G HA2 0.373 4.333 3.960 -0.000 0.000 0.255 21 G HA3 0.373 4.333 3.960 -0.000 0.000 0.255 21 G C -2.051 172.849 174.900 -0.000 0.000 1.219 21 G CA -0.715 44.385 45.100 -0.000 0.000 0.901 21 G HN 0.457 8.747 8.290 -0.000 0.000 0.548 22 P HA 0.335 4.755 4.420 -0.000 0.000 0.276 22 P C -2.452 174.848 177.300 -0.000 0.000 1.261 22 P CA -1.028 62.072 63.100 -0.000 0.000 0.800 22 P CB -0.338 31.362 31.700 -0.000 0.000 1.066 23 P HA 0.188 4.608 4.420 -0.000 0.000 0.267 23 P C 0.519 177.819 177.300 -0.000 0.000 1.200 23 P CA 0.104 63.203 63.100 -0.000 0.000 0.772 23 P CB -0.051 31.649 31.700 -0.000 0.000 0.855 24 G N 2.442 111.242 108.800 -0.000 0.000 2.684 24 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 24 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 24 G C -2.073 172.827 174.900 -0.000 0.000 1.219 24 G CA -0.737 44.363 45.100 -0.000 0.000 0.901 24 G HN 0.441 8.731 8.290 -0.000 0.000 0.548 25 P HA 0.309 4.729 4.420 -0.000 0.000 0.274 25 P C -2.422 174.878 177.300 -0.000 0.000 1.256 25 P CA -0.985 62.115 63.100 -0.000 0.000 0.795 25 P CB -0.333 31.367 31.700 -0.000 0.000 1.038 26 P HA 0.129 4.549 4.420 -0.000 0.000 0.268 26 P C -0.040 177.260 177.300 -0.000 0.000 1.208 26 P CA 0.096 63.196 63.100 -0.000 0.000 0.777 26 P CB 0.033 31.733 31.700 -0.000 0.000 0.875 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