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 3a0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXVGPPGPP 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 0.397 4.817 4.420 -0.000 0.000 0.270 2 P C 0.491 177.791 177.300 -0.000 0.000 1.223 2 P CA 0.133 63.233 63.100 -0.000 0.000 0.785 2 P CB 0.016 31.716 31.700 -0.000 0.000 0.923 3 G N 1.437 110.237 108.800 -0.000 0.000 2.716 3 G HA2 0.348 4.308 3.960 -0.000 0.000 0.251 3 G HA3 0.348 4.308 3.960 -0.000 0.000 0.251 3 G C -2.003 172.897 174.900 -0.000 0.000 1.224 3 G CA -0.765 44.335 45.100 -0.000 0.000 0.891 3 G HN 0.553 8.843 8.290 -0.000 0.000 0.561 4 P HA 0.308 4.728 4.420 -0.000 0.000 0.274 4 P C -2.407 174.893 177.300 -0.000 0.000 1.256 4 P CA -0.982 62.118 63.100 -0.000 0.000 0.795 4 P CB -0.282 31.418 31.700 -0.000 0.000 1.038 5 P HA 0.170 4.590 4.420 -0.000 0.000 0.268 5 P C 0.578 177.878 177.300 -0.000 0.000 1.208 5 P CA 0.050 63.151 63.100 -0.000 0.000 0.777 5 P CB -0.053 31.647 31.700 -0.000 0.000 0.875 6 G N 1.767 110.567 108.800 -0.000 0.000 2.683 6 G HA2 0.372 4.332 3.960 -0.000 0.000 0.260 6 G HA3 0.372 4.332 3.960 -0.000 0.000 0.260 6 G C -2.071 172.829 174.900 -0.000 0.000 1.238 6 G CA -0.727 44.373 45.100 -0.000 0.000 0.934 6 G HN 0.459 8.749 8.290 -0.000 0.000 0.534 7 P HA 0.318 4.738 4.420 -0.000 0.000 0.274 7 P C -2.414 174.886 177.300 -0.000 0.000 1.256 7 P CA -0.958 62.142 63.100 -0.000 0.000 0.795 7 P CB -0.340 31.360 31.700 -0.000 0.000 1.038 8 P HA 0.193 4.613 4.420 -0.000 0.000 0.268 8 P C 0.570 177.870 177.300 -0.000 0.000 1.208 8 P CA -0.003 63.097 63.100 -0.000 0.000 0.777 8 P CB -0.015 31.685 31.700 -0.000 0.000 0.875 9 G N 1.771 110.571 108.800 -0.000 0.000 2.653 9 G HA2 0.373 4.333 3.960 -0.000 0.000 0.265 9 G HA3 0.373 4.333 3.960 -0.000 0.000 0.265 9 G C -2.066 172.834 174.900 -0.000 0.000 1.237 9 G CA -0.744 44.356 45.100 -0.000 0.000 0.946 9 G HN 0.467 8.757 8.290 -0.000 0.000 0.522 10 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 10 P C -2.429 174.871 177.300 -0.000 0.000 1.256 10 P CA -0.926 62.173 63.100 -0.000 0.000 0.795 10 P CB -0.279 31.421 31.700 -0.000 0.000 1.038 11 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 11 P C 0.572 177.872 177.300 -0.000 0.000 1.215 11 P CA -0.032 63.068 63.100 -0.000 0.000 0.780 11 P CB -0.019 31.681 31.700 -0.000 0.000 0.898 15 G N 2.328 111.128 108.800 -0.000 0.000 2.667 15 G HA2 0.566 4.526 3.960 -0.000 0.000 0.250 15 G HA3 0.566 4.526 3.960 -0.000 0.000 0.250 15 G C -2.039 172.861 174.900 -0.000 0.000 1.212 15 G CA -0.530 44.570 45.100 -0.000 0.000 0.874 15 G HN 0.623 8.913 8.290 -0.000 0.000 0.561 16 P HA 0.313 4.733 4.420 -0.000 0.000 0.274 16 P C -2.450 174.850 177.300 -0.000 0.000 1.246 16 P CA -1.016 62.084 63.100 -0.000 0.000 0.795 16 P CB -0.084 31.616 31.700 -0.000 0.000 1.006 17 P HA 0.164 4.584 4.420 -0.000 0.000 0.268 17 P C 0.621 177.921 177.300 -0.000 0.000 1.208 17 P CA 0.101 63.201 63.100 -0.000 0.000 0.777 17 P CB 0.014 31.714 31.700 -0.000 0.000 0.875 18 G N 2.312 111.112 108.800 -0.000 0.000 2.684 18 G HA2 0.350 4.310 3.960 -0.000 0.000 0.255 18 G HA3 0.350 4.310 3.960 -0.000 0.000 0.255 18 G C -2.072 172.828 174.900 -0.000 0.000 1.219 18 G CA -0.701 44.399 45.100 -0.000 0.000 0.901 18 G HN 0.451 8.741 8.290 -0.000 0.000 0.548 19 P HA 0.358 4.778 4.420 -0.000 0.000 0.276 19 P C -2.494 174.806 177.300 -0.000 0.000 1.261 19 P CA -1.108 61.992 63.100 -0.000 0.000 0.800 19 P CB -0.117 31.583 31.700 -0.000 0.000 1.066 20 P HA 0.161 4.581 4.420 -0.000 0.000 0.267 20 P C 0.636 177.936 177.300 -0.000 0.000 1.200 20 P CA 0.142 63.242 63.100 -0.000 0.000 0.772 20 P CB -0.040 31.660 31.700 -0.000 0.000 0.855 21 G N 2.637 111.437 108.800 -0.000 0.000 2.712 21 G HA2 0.314 4.274 3.960 -0.000 0.000 0.258 21 G HA3 0.314 4.274 3.960 -0.000 0.000 0.258 21 G C -2.046 172.854 174.900 -0.000 0.000 1.241 21 G CA -0.721 44.379 45.100 -0.000 0.000 0.923 21 G HN 0.448 8.738 8.290 -0.000 0.000 0.548 22 P HA 0.317 4.737 4.420 -0.000 0.000 0.274 22 P C -2.415 174.885 177.300 -0.000 0.000 1.246 22 P CA -1.012 62.088 63.100 -0.000 0.000 0.795 22 P CB -0.324 31.376 31.700 -0.000 0.000 1.006 23 P HA 0.154 4.574 4.420 -0.000 0.000 0.268 23 P C 0.612 177.912 177.300 -0.000 0.000 1.208 23 P CA 0.105 63.205 63.100 -0.000 0.000 0.777 23 P CB -0.018 31.682 31.700 -0.000 0.000 0.875 24 G N 2.436 111.236 108.800 -0.000 0.000 2.699 24 G HA2 0.295 4.255 3.960 -0.000 0.000 0.246 24 G HA3 0.295 4.255 3.960 -0.000 0.000 0.246 24 G C -2.063 172.837 174.900 -0.000 0.000 1.219 24 G CA -0.743 44.357 45.100 -0.000 0.000 0.866 24 G HN 0.466 8.756 8.290 -0.000 0.000 0.572 25 P HA 0.243 4.663 4.420 -0.000 0.000 0.272 25 P C -1.776 175.524 177.300 -0.000 0.000 1.223 25 P CA -0.820 62.279 63.100 -0.000 0.000 0.784 25 P CB 0.113 31.813 31.700 -0.000 0.000 0.923 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