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_C DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP GPPGPP 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 0.482 4.902 4.420 -0.000 0.000 0.269 2 P C 0.406 177.706 177.300 -0.000 0.000 1.215 2 P CA 0.052 63.152 63.100 -0.000 0.000 0.780 2 P CB 0.127 31.827 31.700 -0.000 0.000 0.898 3 G N 1.822 110.622 108.800 -0.000 0.000 2.611 3 G HA2 0.397 4.357 3.960 -0.000 0.000 0.273 3 G HA3 0.397 4.357 3.960 -0.000 0.000 0.273 3 G C -2.147 172.753 174.900 -0.000 0.000 1.305 3 G CA -0.817 44.283 45.100 -0.000 0.000 1.010 3 G HN 0.498 8.788 8.290 -0.000 0.000 0.509 4 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 4 P C -2.456 174.844 177.300 -0.000 0.000 1.246 4 P CA -0.921 62.179 63.100 -0.000 0.000 0.795 4 P CB -0.159 31.541 31.700 -0.000 0.000 1.006 5 P HA 0.179 4.599 4.420 -0.000 0.000 0.268 5 P C 0.597 177.897 177.300 -0.000 0.000 1.208 5 P CA 0.058 63.158 63.100 -0.000 0.000 0.777 5 P CB -0.004 31.696 31.700 -0.000 0.000 0.875 6 G N 2.115 110.915 108.800 -0.000 0.000 2.684 6 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 6 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 6 G C -2.103 172.797 174.900 -0.000 0.000 1.219 6 G CA -0.720 44.380 45.100 -0.000 0.000 0.901 6 G HN 0.436 8.726 8.290 -0.000 0.000 0.548 7 P HA 0.324 4.744 4.420 -0.000 0.000 0.274 7 P C -2.407 174.893 177.300 -0.000 0.000 1.246 7 P CA -1.023 62.077 63.100 -0.000 0.000 0.795 7 P CB -0.308 31.392 31.700 -0.000 0.000 1.006 8 P HA 0.193 4.613 4.420 -0.000 0.000 0.268 8 P C 0.578 177.878 177.300 -0.000 0.000 1.208 8 P CA 0.013 63.113 63.100 -0.000 0.000 0.777 8 P CB 0.026 31.726 31.700 -0.000 0.000 0.875 9 G N 1.966 110.766 108.800 -0.000 0.000 2.683 9 G HA2 0.334 4.294 3.960 -0.000 0.000 0.260 9 G HA3 0.334 4.294 3.960 -0.000 0.000 0.260 9 G C -2.042 172.858 174.900 -0.000 0.000 1.238 9 G CA -0.727 44.373 45.100 -0.000 0.000 0.934 9 G HN 0.452 8.742 8.290 -0.000 0.000 0.534 10 P HA 0.292 4.712 4.420 -0.000 0.000 0.272 10 P C -2.407 174.893 177.300 -0.000 0.000 1.240 10 P CA -0.902 62.198 63.100 -0.000 0.000 0.791 10 P CB -0.326 31.374 31.700 -0.000 0.000 0.978 11 P HA 0.208 4.628 4.420 -0.000 0.000 0.269 11 P C 0.530 177.830 177.300 -0.000 0.000 1.215 11 P CA -0.010 63.090 63.100 -0.000 0.000 0.780 11 P CB 0.062 31.762 31.700 -0.000 0.000 0.898 12 G N 1.897 110.697 108.800 -0.000 0.000 2.684 12 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 12 G HA3 0.398 4.358 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 -0.667 44.433 45.100 -0.000 0.000 0.901 12 G HN 0.477 8.767 8.290 -0.000 0.000 0.548 16 P HA 0.533 4.953 4.420 -0.000 0.000 0.274 16 P C -2.490 174.810 177.300 -0.000 0.000 1.256 16 P CA -0.709 62.391 63.100 -0.000 0.000 0.795 16 P CB -0.316 31.384 31.700 -0.000 0.000 1.038 17 P HA 0.216 4.636 4.420 -0.000 0.000 0.269 17 P C 0.470 177.770 177.300 -0.000 0.000 1.209 17 P CA -0.036 63.064 63.100 -0.000 0.000 0.776 17 P CB 0.083 31.784 31.700 -0.000 0.000 0.876 18 G N 2.311 111.111 108.800 -0.000 0.000 2.684 18 G HA2 0.371 4.331 3.960 -0.000 0.000 0.255 18 G HA3 0.371 4.331 3.960 -0.000 0.000 0.255 18 G C -2.085 172.815 174.900 -0.000 0.000 1.219 18 G CA -0.735 44.365 45.100 -0.000 0.000 0.901 18 G HN 0.446 8.736 8.290 -0.000 0.000 0.548 19 P HA 0.335 4.755 4.420 -0.000 0.000 0.274 19 P C -2.456 174.844 177.300 -0.000 0.000 1.256 19 P CA -0.995 62.105 63.100 -0.000 0.000 0.795 19 P CB -0.162 31.538 31.700 -0.000 0.000 1.038 20 P HA 0.202 4.622 4.420 -0.000 0.000 0.269 20 P C 0.555 177.855 177.300 -0.000 0.000 1.215 20 P CA -0.001 63.099 63.100 -0.000 0.000 0.780 20 P CB -0.005 31.695 31.700 -0.000 0.000 0.898 21 G N 2.064 110.864 108.800 -0.000 0.000 2.716 21 G HA2 0.350 4.310 3.960 -0.000 0.000 0.251 21 G HA3 0.350 4.310 3.960 -0.000 0.000 0.251 21 G C -2.115 172.785 174.900 -0.000 0.000 1.224 21 G CA -0.672 44.428 45.100 -0.000 0.000 0.891 21 G HN 0.433 8.723 8.290 -0.000 0.000 0.561 22 P HA 0.368 4.788 4.420 -0.000 0.000 0.278 22 P C -2.435 174.865 177.300 -0.000 0.000 1.266 22 P CA -1.195 61.905 63.100 -0.000 0.000 0.807 22 P CB -0.239 31.461 31.700 -0.000 0.000 1.094 23 P HA 0.162 4.582 4.420 -0.000 0.000 0.267 23 P C 0.576 177.876 177.300 -0.000 0.000 1.201 23 P CA 0.143 63.243 63.100 -0.000 0.000 0.775 23 P CB -0.058 31.642 31.700 -0.000 0.000 0.854 24 G N 2.012 110.812 108.800 -0.000 0.000 2.684 24 G HA2 0.372 4.332 3.960 -0.000 0.000 0.255 24 G HA3 0.372 4.332 3.960 -0.000 0.000 0.255 24 G C -2.122 172.778 174.900 -0.000 0.000 1.219 24 G CA -0.721 44.380 45.100 -0.000 0.000 0.901 24 G HN 0.438 8.728 8.290 -0.000 0.000 0.548 25 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 25 P C -2.010 175.290 177.300 -0.000 0.000 1.252 25 P CA -0.965 62.135 63.100 -0.000 0.000 0.802 25 P CB -0.423 31.277 31.700 -0.000 0.000 1.035 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726