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 3a08_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPP 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 0.476 4.896 4.420 -0.000 0.000 0.269 2 P C 0.438 177.738 177.300 -0.000 0.000 1.217 2 P CA 0.073 63.173 63.100 -0.000 0.000 0.783 2 P CB 0.067 31.767 31.700 -0.000 0.000 0.898 3 G N 1.427 110.227 108.800 -0.000 0.000 2.653 3 G HA2 0.414 4.374 3.960 -0.000 0.000 0.265 3 G HA3 0.414 4.374 3.960 -0.000 0.000 0.265 3 G C -2.136 172.764 174.900 -0.000 0.000 1.237 3 G CA -0.795 44.304 45.100 -0.000 0.000 0.946 3 G HN 0.510 8.800 8.290 -0.000 0.000 0.522 4 P HA 0.354 4.774 4.420 -0.000 0.000 0.276 4 P C -2.513 174.787 177.300 -0.000 0.000 1.261 4 P CA -1.013 62.087 63.100 -0.000 0.000 0.800 4 P CB -0.053 31.647 31.700 -0.000 0.000 1.066 5 P HA 0.197 4.617 4.420 -0.000 0.000 0.269 5 P C 0.527 177.827 177.300 -0.000 0.000 1.215 5 P CA 0.055 63.156 63.100 -0.000 0.000 0.780 5 P CB -0.035 31.666 31.700 -0.000 0.000 0.898 6 G N 2.042 110.842 108.800 -0.000 0.000 2.684 6 G HA2 0.372 4.332 3.960 -0.000 0.000 0.255 6 G HA3 0.372 4.332 3.960 -0.000 0.000 0.255 6 G C -2.180 172.720 174.900 -0.000 0.000 1.219 6 G CA -0.744 44.356 45.100 -0.000 0.000 0.901 6 G HN 0.373 8.663 8.290 -0.000 0.000 0.548 7 P HA 0.301 4.721 4.420 -0.000 0.000 0.272 7 P C -2.200 175.100 177.300 -0.000 0.000 1.240 7 P CA -0.868 62.232 63.100 -0.000 0.000 0.791 7 P CB -0.317 31.383 31.700 -0.000 0.000 0.978 8 P HA 0.185 4.605 4.420 -0.000 0.000 0.267 8 P C 0.481 177.781 177.300 -0.000 0.000 1.200 8 P CA 0.004 63.104 63.100 -0.000 0.000 0.772 8 P CB 0.207 31.907 31.700 -0.000 0.000 0.855 9 G N 2.392 111.192 108.800 -0.000 0.000 2.683 9 G HA2 0.328 4.288 3.960 -0.000 0.000 0.260 9 G HA3 0.328 4.288 3.960 -0.000 0.000 0.260 9 G C -2.064 172.836 174.900 -0.000 0.000 1.238 9 G CA -0.744 44.356 45.100 -0.000 0.000 0.934 9 G HN 0.451 8.741 8.290 -0.000 0.000 0.534 10 P HA 0.289 4.709 4.420 -0.000 0.000 0.272 10 P C -2.405 174.895 177.300 -0.000 0.000 1.230 10 P CA -0.882 62.218 63.100 -0.000 0.000 0.788 10 P CB -0.264 31.436 31.700 -0.000 0.000 0.949 11 P HA 0.196 4.616 4.420 -0.000 0.000 0.269 11 P C 0.641 177.941 177.300 -0.000 0.000 1.209 11 P CA 0.012 63.112 63.100 -0.000 0.000 0.776 11 P CB 0.063 31.764 31.700 -0.000 0.000 0.876 16 P HA 0.593 5.013 4.420 -0.000 0.000 0.276 16 P C -2.542 174.758 177.300 -0.000 0.000 1.261 16 P CA -0.826 62.274 63.100 -0.000 0.000 0.800 16 P CB -0.257 31.443 31.700 -0.000 0.000 1.066 17 P HA 0.236 4.656 4.420 -0.000 0.000 0.269 17 P C 0.473 177.773 177.300 -0.000 0.000 1.209 17 P CA -0.072 63.028 63.100 -0.000 0.000 0.776 17 P CB 0.110 31.810 31.700 -0.000 0.000 0.876 18 G N 2.582 111.382 108.800 -0.000 0.000 2.684 18 G HA2 0.351 4.311 3.960 -0.000 0.000 0.255 18 G HA3 0.351 4.311 3.960 -0.000 0.000 0.255 18 G C -2.020 172.880 174.900 -0.000 0.000 1.219 18 G CA -0.736 44.364 45.100 -0.000 0.000 0.901 18 G HN 0.463 8.753 8.290 -0.000 0.000 0.548 19 P HA 0.303 4.723 4.420 -0.000 0.000 0.274 19 P C -2.243 175.057 177.300 -0.000 0.000 1.256 19 P CA -0.906 62.194 63.100 -0.000 0.000 0.795 19 P CB -0.124 31.576 31.700 -0.000 0.000 1.038 20 P HA 0.151 4.571 4.420 -0.000 0.000 0.269 20 P C 0.473 177.773 177.300 -0.000 0.000 1.215 20 P CA 0.056 63.156 63.100 -0.000 0.000 0.780 20 P CB 0.143 31.843 31.700 -0.000 0.000 0.898 21 G N 2.178 110.978 108.800 -0.000 0.000 2.653 21 G HA2 0.412 4.372 3.960 -0.000 0.000 0.265 21 G HA3 0.412 4.372 3.960 -0.000 0.000 0.265 21 G C -2.007 172.893 174.900 -0.000 0.000 1.237 21 G CA -0.800 44.300 45.100 -0.000 0.000 0.946 21 G HN 0.508 8.798 8.290 -0.000 0.000 0.522 22 P HA 0.355 4.775 4.420 -0.000 0.000 0.276 22 P C -2.117 175.183 177.300 -0.000 0.000 1.261 22 P CA -0.856 62.244 63.100 -0.000 0.000 0.800 22 P CB -0.260 31.440 31.700 -0.000 0.000 1.066 23 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 23 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 23 P CB 0.000 31.700 31.700 -0.000 0.000 0.726