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 3a19_1_F DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XXGPPGPPGP PGPPG 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 P HA 0.640 5.060 4.420 -0.000 0.000 0.277 4 P C -2.507 174.793 177.300 -0.000 0.000 1.271 4 P CA -0.916 62.184 63.100 -0.000 0.000 0.795 4 P CB -0.080 31.620 31.700 -0.000 0.000 1.101 5 P HA 0.253 4.673 4.420 -0.000 0.000 0.269 5 P C 0.443 177.743 177.300 -0.000 0.000 1.209 5 P CA -0.093 63.007 63.100 -0.000 0.000 0.776 5 P CB 0.120 31.820 31.700 -0.000 0.000 0.876 6 G N 2.483 111.283 108.800 -0.000 0.000 2.611 6 G HA2 0.383 4.343 3.960 -0.000 0.000 0.273 6 G HA3 0.383 4.343 3.960 -0.000 0.000 0.273 6 G C -2.147 172.753 174.900 -0.000 0.000 1.305 6 G CA -0.790 44.310 45.100 -0.000 0.000 1.010 6 G HN 0.434 8.724 8.290 -0.000 0.000 0.509 7 P HA 0.294 4.714 4.420 -0.000 0.000 0.272 7 P C -2.387 174.913 177.300 -0.000 0.000 1.230 7 P CA -0.922 62.178 63.100 -0.000 0.000 0.788 7 P CB -0.381 31.319 31.700 -0.000 0.000 0.949 8 P HA 0.180 4.600 4.420 -0.000 0.000 0.268 8 P C 0.610 177.910 177.300 -0.000 0.000 1.208 8 P CA 0.087 63.187 63.100 -0.000 0.000 0.777 8 P CB 0.108 31.808 31.700 -0.000 0.000 0.875 9 G N 2.172 110.972 108.800 -0.000 0.000 2.653 9 G HA2 0.400 4.360 3.960 -0.000 0.000 0.265 9 G HA3 0.400 4.360 3.960 -0.000 0.000 0.265 9 G C -2.127 172.773 174.900 -0.000 0.000 1.237 9 G CA -0.757 44.343 45.100 -0.000 0.000 0.946 9 G HN 0.444 8.734 8.290 -0.000 0.000 0.522 10 P HA 0.341 4.761 4.420 -0.000 0.000 0.276 10 P C -2.452 174.848 177.300 -0.000 0.000 1.252 10 P CA -0.992 62.108 63.100 -0.000 0.000 0.802 10 P CB -0.186 31.514 31.700 -0.000 0.000 1.035 11 P HA 0.196 4.616 4.420 -0.000 0.000 0.268 11 P C 0.598 177.898 177.300 -0.000 0.000 1.208 11 P CA -0.015 63.085 63.100 -0.000 0.000 0.777 11 P CB 0.012 31.712 31.700 -0.000 0.000 0.875 16 P HA 0.670 5.090 4.420 -0.000 0.000 0.279 16 P C -2.569 174.731 177.300 -0.000 0.000 1.276 16 P CA -1.011 62.089 63.100 -0.000 0.000 0.801 16 P CB -0.372 31.328 31.700 -0.000 0.000 1.127 17 P HA 0.298 4.718 4.420 -0.000 0.000 0.272 17 P C 0.415 177.715 177.300 -0.000 0.000 1.223 17 P CA -0.203 62.897 63.100 -0.000 0.000 0.784 17 P CB 0.181 31.881 31.700 -0.000 0.000 0.923 18 G N 2.046 110.846 108.800 -0.000 0.000 2.611 18 G HA2 0.372 4.332 3.960 -0.000 0.000 0.273 18 G HA3 0.372 4.332 3.960 -0.000 0.000 0.273 18 G C -2.087 172.813 174.900 -0.000 0.000 1.305 18 G CA -0.725 44.375 45.100 -0.000 0.000 1.010 18 G HN 0.440 8.730 8.290 -0.000 0.000 0.509 19 P HA 0.300 4.720 4.420 -0.000 0.000 0.274 19 P C -2.228 175.072 177.300 -0.000 0.000 1.256 19 P CA -0.979 62.120 63.100 -0.000 0.000 0.795 19 P CB -0.224 31.476 31.700 -0.000 0.000 1.038 20 P HA 0.149 4.569 4.420 -0.000 0.000 0.272 20 P C 0.437 177.737 177.300 -0.000 0.000 1.223 20 P CA 0.009 63.109 63.100 -0.000 0.000 0.784 20 P CB 0.233 31.933 31.700 -0.000 0.000 0.923 21 G N 2.408 111.208 108.800 -0.000 0.000 2.699 21 G HA2 0.334 4.294 3.960 -0.000 0.000 0.246 21 G HA3 0.334 4.294 3.960 -0.000 0.000 0.246 21 G C -1.956 172.944 174.900 -0.000 0.000 1.219 21 G CA -0.706 44.394 45.100 -0.000 0.000 0.866 21 G HN 0.494 8.784 8.290 -0.000 0.000 0.572 22 P HA 0.346 4.766 4.420 -0.000 0.000 0.277 22 P C -2.426 174.874 177.300 -0.000 0.000 1.271 22 P CA -1.044 62.056 63.100 -0.000 0.000 0.795 22 P CB -0.225 31.474 31.700 -0.000 0.000 1.101 23 P HA 0.207 4.627 4.420 -0.000 0.000 0.270 23 P C 0.570 177.870 177.300 -0.000 0.000 1.223 23 P CA -0.045 63.055 63.100 -0.000 0.000 0.785 23 P CB -0.054 31.646 31.700 -0.000 0.000 0.923 24 G N 1.544 110.344 108.800 -0.000 0.000 2.611 24 G HA2 0.384 4.344 3.960 -0.000 0.000 0.273 24 G HA3 0.384 4.344 3.960 -0.000 0.000 0.273 24 G C -2.075 172.825 174.900 -0.000 0.000 1.305 24 G CA -0.688 44.412 45.100 -0.000 0.000 1.010 24 G HN 0.459 8.749 8.290 -0.000 0.000 0.509 25 P HA 0.392 4.812 4.420 -0.000 0.000 0.277 25 P C -2.505 174.795 177.300 -0.000 0.000 1.271 25 P CA -1.044 62.056 63.100 -0.000 0.000 0.795 25 P CB -0.236 31.464 31.700 -0.000 0.000 1.101 26 P HA 0.253 4.673 4.420 -0.000 0.000 0.274 26 P C -0.157 177.143 177.300 -0.000 0.000 1.231 26 P CA -0.135 62.965 63.100 -0.000 0.000 0.790 26 P CB 0.228 31.928 31.700 -0.000 0.000 0.951 27 G N 0.000 108.800 108.800 -0.000 0.000 0.000 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.000