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_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXDGPPGPP 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 0.418 4.838 4.420 -0.000 0.000 0.274 2 P C 0.467 177.767 177.300 -0.000 0.000 1.260 2 P CA 0.019 63.119 63.100 -0.000 0.000 0.793 2 P CB -0.218 31.482 31.700 -0.000 0.000 1.048 3 G N 0.866 109.666 108.800 -0.000 0.000 2.720 3 G HA2 0.260 4.220 3.960 -0.000 0.000 0.237 3 G HA3 0.260 4.220 3.960 -0.000 0.000 0.237 3 G C -2.063 172.837 174.900 -0.000 0.000 1.239 3 G CA -0.710 44.390 45.100 -0.000 0.000 0.847 3 G HN 0.538 8.828 8.290 -0.000 0.000 0.593 4 P HA 0.251 4.671 4.420 -0.000 0.000 0.272 4 P C -2.372 174.928 177.300 -0.000 0.000 1.240 4 P CA -0.973 62.127 63.100 -0.000 0.000 0.791 4 P CB -0.154 31.546 31.700 -0.000 0.000 0.978 5 P HA 0.147 4.567 4.420 -0.000 0.000 0.268 5 P C 0.657 177.957 177.300 -0.000 0.000 1.208 5 P CA 0.092 63.192 63.100 -0.000 0.000 0.777 5 P CB -0.015 31.685 31.700 -0.000 0.000 0.875 6 G N 1.883 110.683 108.800 -0.000 0.000 2.683 6 G HA2 0.330 4.290 3.960 -0.000 0.000 0.260 6 G HA3 0.330 4.290 3.960 -0.000 0.000 0.260 6 G C -2.089 172.811 174.900 -0.000 0.000 1.238 6 G CA -0.732 44.368 45.100 -0.000 0.000 0.934 6 G HN 0.443 8.733 8.290 -0.000 0.000 0.534 7 P HA 0.269 4.689 4.420 -0.000 0.000 0.272 7 P C -2.436 174.864 177.300 -0.000 0.000 1.240 7 P CA -0.916 62.184 63.100 -0.000 0.000 0.791 7 P CB -0.388 31.312 31.700 -0.000 0.000 0.978 8 P HA 0.161 4.581 4.420 -0.000 0.000 0.266 8 P C 0.580 177.880 177.300 -0.000 0.000 1.195 8 P CA 0.175 63.275 63.100 -0.000 0.000 0.768 8 P CB 0.058 31.758 31.700 -0.000 0.000 0.838 9 G N 2.923 111.723 108.800 -0.000 0.000 2.667 9 G HA2 0.368 4.328 3.960 -0.000 0.000 0.250 9 G HA3 0.368 4.328 3.960 -0.000 0.000 0.250 9 G C -2.051 172.849 174.900 -0.000 0.000 1.212 9 G CA -0.726 44.374 45.100 -0.000 0.000 0.874 9 G HN 0.442 8.732 8.290 -0.000 0.000 0.561 10 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 10 P C -2.432 174.868 177.300 -0.000 0.000 1.261 10 P CA -1.028 62.072 63.100 -0.000 0.000 0.800 10 P CB -0.180 31.520 31.700 -0.000 0.000 1.066 11 P HA 0.185 4.605 4.420 -0.000 0.000 0.268 11 P C 0.578 177.878 177.300 -0.000 0.000 1.208 11 P CA 0.048 63.148 63.100 -0.000 0.000 0.777 11 P CB -0.033 31.667 31.700 -0.000 0.000 0.875 15 G N 0.680 109.480 108.800 -0.000 0.000 2.684 15 G HA2 0.496 4.456 3.960 -0.000 0.000 0.255 15 G HA3 0.496 4.456 3.960 -0.000 0.000 0.255 15 G C -1.883 173.017 174.900 -0.000 0.000 1.219 15 G CA -0.576 44.524 45.100 -0.000 0.000 0.901 15 G HN 0.380 8.670 8.290 -0.000 0.000 0.548 16 P HA 0.320 4.740 4.420 -0.000 0.000 0.274 16 P C -2.445 174.855 177.300 -0.000 0.000 1.237 16 P CA -0.984 62.116 63.100 -0.000 0.000 0.793 16 P CB -0.015 31.685 31.700 -0.000 0.000 0.977 17 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 17 P C 0.570 177.870 177.300 -0.000 0.000 1.209 17 P CA 0.029 63.129 63.100 -0.000 0.000 0.776 17 P CB 0.050 31.750 31.700 -0.000 0.000 0.876 18 G N 2.285 111.085 108.800 -0.000 0.000 2.651 18 G HA2 0.398 4.358 3.960 -0.000 0.000 0.260 18 G HA3 0.398 4.358 3.960 -0.000 0.000 0.260 18 G C -2.053 172.847 174.900 -0.000 0.000 1.216 18 G CA -0.734 44.366 45.100 -0.000 0.000 0.913 18 G HN 0.465 8.755 8.290 -0.000 0.000 0.535 19 P HA 0.358 4.778 4.420 -0.000 0.000 0.276 19 P C -2.471 174.829 177.300 -0.000 0.000 1.261 19 P CA -1.040 62.060 63.100 -0.000 0.000 0.800 19 P CB -0.195 31.505 31.700 -0.000 0.000 1.066 20 P HA 0.186 4.606 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 0.058 63.158 63.100 -0.000 0.000 0.777 20 P CB -0.036 31.664 31.700 -0.000 0.000 0.875 21 G N 2.293 111.093 108.800 -0.000 0.000 2.683 21 G HA2 0.333 4.293 3.960 -0.000 0.000 0.260 21 G HA3 0.333 4.293 3.960 -0.000 0.000 0.260 21 G C -2.101 172.799 174.900 -0.000 0.000 1.238 21 G CA -0.767 44.333 45.100 -0.000 0.000 0.934 21 G HN 0.458 8.748 8.290 -0.000 0.000 0.534 22 P HA 0.268 4.688 4.420 -0.000 0.000 0.272 22 P C -2.403 174.897 177.300 -0.000 0.000 1.223 22 P CA -0.889 62.211 63.100 -0.000 0.000 0.784 22 P CB -0.105 31.595 31.700 -0.000 0.000 0.923 23 P HA 0.182 4.602 4.420 -0.000 0.000 0.269 23 P C 0.597 177.897 177.300 -0.000 0.000 1.215 23 P CA 0.035 63.135 63.100 -0.000 0.000 0.780 23 P CB 0.098 31.798 31.700 -0.000 0.000 0.898 24 G N 2.250 111.050 108.800 -0.000 0.000 2.667 24 G HA2 0.373 4.333 3.960 -0.000 0.000 0.250 24 G HA3 0.373 4.333 3.960 -0.000 0.000 0.250 24 G C -2.066 172.834 174.900 -0.000 0.000 1.212 24 G CA -0.737 44.363 45.100 -0.000 0.000 0.874 24 G HN 0.463 8.753 8.290 -0.000 0.000 0.561 25 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 25 P C -2.443 174.857 177.300 -0.000 0.000 1.246 25 P CA -0.987 62.113 63.100 -0.000 0.000 0.795 25 P CB -0.053 31.647 31.700 -0.000 0.000 1.006 26 P HA 0.229 4.649 4.420 -0.000 0.000 0.269 26 P C -0.129 177.171 177.300 -0.000 0.000 1.215 26 P CA -0.033 63.067 63.100 -0.000 0.000 0.780 26 P CB 0.197 31.896 31.700 -0.000 0.000 0.898 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