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 2d3h_1_D 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 0.562 4.982 4.420 -0.000 0.000 0.274 4 P C -2.485 174.815 177.300 -0.000 0.000 1.237 4 P CA -0.820 62.280 63.100 -0.000 0.000 0.793 4 P CB -0.302 31.398 31.700 -0.000 0.000 0.977 5 P HA 0.201 4.621 4.420 -0.000 0.000 0.268 5 P C 0.517 177.817 177.300 -0.000 0.000 1.208 5 P CA 0.007 63.107 63.100 -0.000 0.000 0.777 5 P CB 0.090 31.790 31.700 -0.000 0.000 0.875 6 G N 2.264 111.064 108.800 -0.000 0.000 2.684 6 G HA2 0.375 4.335 3.960 -0.000 0.000 0.255 6 G HA3 0.375 4.335 3.960 -0.000 0.000 0.255 6 G C -2.105 172.795 174.900 -0.000 0.000 1.219 6 G CA -0.729 44.371 45.100 -0.000 0.000 0.901 6 G HN 0.433 8.723 8.290 -0.000 0.000 0.548 7 P HA 0.335 4.755 4.420 -0.000 0.000 0.274 7 P C -2.386 174.914 177.300 -0.000 0.000 1.256 7 P CA -1.057 62.043 63.100 -0.000 0.000 0.795 7 P CB -0.330 31.370 31.700 -0.000 0.000 1.038 8 P HA 0.199 4.619 4.420 -0.000 0.000 0.269 8 P C 0.591 177.891 177.300 -0.000 0.000 1.215 8 P CA -0.022 63.078 63.100 -0.000 0.000 0.780 8 P CB 0.022 31.722 31.700 -0.000 0.000 0.898 9 G N 2.143 110.943 108.800 -0.000 0.000 2.712 9 G HA2 0.312 4.272 3.960 -0.000 0.000 0.258 9 G HA3 0.312 4.272 3.960 -0.000 0.000 0.258 9 G C -1.999 172.901 174.900 -0.000 0.000 1.241 9 G CA -0.694 44.406 45.100 -0.000 0.000 0.923 9 G HN 0.477 8.767 8.290 -0.000 0.000 0.548 10 P HA 0.316 4.736 4.420 -0.000 0.000 0.274 10 P C -2.417 174.883 177.300 -0.000 0.000 1.246 10 P CA -1.002 62.098 63.100 -0.000 0.000 0.795 10 P CB -0.280 31.420 31.700 -0.000 0.000 1.006 11 P HA 0.186 4.606 4.420 -0.000 0.000 0.267 11 P C 0.628 177.928 177.300 -0.000 0.000 1.200 11 P CA 0.046 63.146 63.100 -0.000 0.000 0.772 11 P CB 0.023 31.724 31.700 -0.000 0.000 0.855 16 P HA 0.578 4.998 4.420 -0.000 0.000 0.276 16 P C -2.558 174.742 177.300 -0.000 0.000 1.252 16 P CA -0.792 62.308 63.100 -0.000 0.000 0.802 16 P CB -0.232 31.468 31.700 -0.000 0.000 1.035 17 P HA 0.234 4.654 4.420 -0.000 0.000 0.268 17 P C 0.499 177.799 177.300 -0.000 0.000 1.205 17 P CA -0.048 63.052 63.100 -0.000 0.000 0.771 17 P CB 0.147 31.847 31.700 -0.000 0.000 0.858 18 G N 2.772 111.572 108.800 -0.000 0.000 2.683 18 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 18 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 18 G C -2.066 172.834 174.900 -0.000 0.000 1.238 18 G CA -0.730 44.370 45.100 -0.000 0.000 0.934 18 G HN 0.452 8.742 8.290 -0.000 0.000 0.534 19 P HA 0.355 4.775 4.420 -0.000 0.000 0.276 19 P C -2.466 174.834 177.300 -0.000 0.000 1.252 19 P CA -1.029 62.071 63.100 -0.000 0.000 0.802 19 P CB -0.059 31.641 31.700 -0.000 0.000 1.035 20 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 20 P C 0.541 177.841 177.300 -0.000 0.000 1.215 20 P CA -0.002 63.098 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 1.974 110.774 108.800 -0.000 0.000 2.684 21 G HA2 0.383 4.343 3.960 -0.000 0.000 0.255 21 G HA3 0.383 4.343 3.960 -0.000 0.000 0.255 21 G C -2.060 172.840 174.900 -0.000 0.000 1.219 21 G CA -0.733 44.367 45.100 -0.000 0.000 0.901 21 G HN 0.464 8.754 8.290 -0.000 0.000 0.548 22 P HA 0.346 4.766 4.420 -0.000 0.000 0.277 22 P C -2.479 174.821 177.300 -0.000 0.000 1.271 22 P CA -1.017 62.083 63.100 -0.000 0.000 0.795 22 P CB -0.254 31.446 31.700 -0.000 0.000 1.101 23 P HA 0.174 4.594 4.420 -0.000 0.000 0.267 23 P C 0.553 177.853 177.300 -0.000 0.000 1.200 23 P CA 0.121 63.221 63.100 -0.000 0.000 0.772 23 P CB -0.084 31.616 31.700 -0.000 0.000 0.855 24 G N 2.520 111.320 108.800 -0.000 0.000 2.684 24 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 24 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 24 G C -2.085 172.815 174.900 -0.000 0.000 1.219 24 G CA -0.743 44.357 45.100 -0.000 0.000 0.901 24 G HN 0.446 8.736 8.290 -0.000 0.000 0.548 25 P HA 0.318 4.738 4.420 -0.000 0.000 0.274 25 P C -2.415 174.885 177.300 -0.000 0.000 1.246 25 P CA -0.968 62.132 63.100 -0.000 0.000 0.795 25 P CB -0.224 31.476 31.700 -0.000 0.000 1.006 26 P HA 0.198 4.618 4.420 -0.000 0.000 0.269 26 P C -0.061 177.239 177.300 -0.000 0.000 1.215 26 P CA -0.043 63.057 63.100 -0.000 0.000 0.780 26 P CB 0.147 31.847 31.700 -0.000 0.000 0.898 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