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 3a0a_1_B DATA FIRST_RESID 6 DATA SEQUENCE GPPGPPGXPG PPGPPGPPGP PG 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.000 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 7 P HA 0.583 5.003 4.420 -0.000 0.000 0.274 7 P C -2.443 174.857 177.300 -0.000 0.000 1.246 7 P CA -0.869 62.231 63.100 -0.000 0.000 0.795 7 P CB -0.030 31.670 31.700 -0.000 0.000 1.006 8 P HA 0.236 4.656 4.420 -0.000 0.000 0.269 8 P C 0.476 177.776 177.300 -0.000 0.000 1.215 8 P CA -0.082 63.018 63.100 -0.000 0.000 0.780 8 P CB 0.121 31.821 31.700 -0.000 0.000 0.898 9 G N 2.022 110.822 108.800 -0.000 0.000 2.651 9 G HA2 0.391 4.351 3.960 -0.000 0.000 0.260 9 G HA3 0.391 4.351 3.960 -0.000 0.000 0.260 9 G C -2.149 172.751 174.900 -0.000 0.000 1.216 9 G CA -0.743 44.357 45.100 -0.000 0.000 0.913 9 G HN 0.443 8.733 8.290 -0.000 0.000 0.535 10 P HA 0.344 4.764 4.420 -0.000 0.000 0.276 10 P C -2.443 174.857 177.300 -0.000 0.000 1.252 10 P CA -1.064 62.036 63.100 -0.000 0.000 0.802 10 P CB -0.201 31.499 31.700 -0.000 0.000 1.035 11 P HA 0.178 4.598 4.420 -0.000 0.000 0.267 11 P C 0.625 177.925 177.300 -0.000 0.000 1.200 11 P CA 0.102 63.203 63.100 -0.000 0.000 0.772 11 P CB 0.004 31.704 31.700 -0.000 0.000 0.855 15 G N 1.389 110.189 108.800 -0.000 0.000 2.651 15 G HA2 0.536 4.496 3.960 -0.000 0.000 0.260 15 G HA3 0.536 4.496 3.960 -0.000 0.000 0.260 15 G C -2.096 172.804 174.900 -0.000 0.000 1.216 15 G CA -0.724 44.376 45.100 -0.000 0.000 0.913 15 G HN 0.472 8.762 8.290 -0.000 0.000 0.535 16 P HA 0.282 4.702 4.420 -0.000 0.000 0.272 16 P C -2.301 174.999 177.300 -0.000 0.000 1.240 16 P CA -0.966 62.134 63.100 -0.000 0.000 0.791 16 P CB -0.469 31.231 31.700 -0.000 0.000 0.978 17 P HA 0.176 4.596 4.420 -0.000 0.000 0.268 17 P C 0.580 177.880 177.300 -0.000 0.000 1.208 17 P CA 0.050 63.150 63.100 -0.000 0.000 0.777 17 P CB 0.104 31.804 31.700 -0.000 0.000 0.875 18 G N 1.851 110.651 108.800 -0.000 0.000 2.611 18 G HA2 0.405 4.365 3.960 -0.000 0.000 0.273 18 G HA3 0.405 4.365 3.960 -0.000 0.000 0.273 18 G C -2.085 172.815 174.900 -0.000 0.000 1.305 18 G CA -0.760 44.340 45.100 -0.000 0.000 1.010 18 G HN 0.462 8.752 8.290 -0.000 0.000 0.509 19 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 19 P C -2.481 174.819 177.300 -0.000 0.000 1.256 19 P CA -0.943 62.157 63.100 -0.000 0.000 0.795 19 P CB -0.325 31.375 31.700 -0.000 0.000 1.038 20 P HA 0.206 4.626 4.420 -0.000 0.000 0.269 20 P C 0.582 177.882 177.300 -0.000 0.000 1.209 20 P CA 0.031 63.131 63.100 -0.000 0.000 0.776 20 P CB 0.026 31.726 31.700 -0.000 0.000 0.876 21 G N 2.574 111.374 108.800 -0.000 0.000 2.631 21 G HA2 0.365 4.325 3.960 -0.000 0.000 0.271 21 G HA3 0.365 4.325 3.960 -0.000 0.000 0.271 21 G C -2.130 172.770 174.900 -0.000 0.000 1.302 21 G CA -0.741 44.359 45.100 -0.000 0.000 1.002 21 G HN 0.452 8.742 8.290 -0.000 0.000 0.519 22 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 22 P C -2.493 174.807 177.300 -0.000 0.000 1.252 22 P CA -1.041 62.059 63.100 -0.000 0.000 0.802 22 P CB -0.018 31.682 31.700 -0.000 0.000 1.035 23 P HA 0.181 4.601 4.420 -0.000 0.000 0.268 23 P C 0.583 177.883 177.300 -0.000 0.000 1.208 23 P CA 0.097 63.197 63.100 -0.000 0.000 0.777 23 P CB -0.002 31.698 31.700 -0.000 0.000 0.875 24 G N 2.396 111.196 108.800 -0.000 0.000 2.684 24 G HA2 0.335 4.295 3.960 -0.000 0.000 0.255 24 G HA3 0.335 4.295 3.960 -0.000 0.000 0.255 24 G C -2.067 172.833 174.900 -0.000 0.000 1.219 24 G CA -0.716 44.384 45.100 -0.000 0.000 0.901 24 G HN 0.438 8.728 8.290 -0.000 0.000 0.548 25 P HA 0.313 4.733 4.420 -0.000 0.000 0.274 25 P C -2.412 174.888 177.300 -0.000 0.000 1.246 25 P CA -1.038 62.062 63.100 -0.000 0.000 0.795 25 P CB -0.364 31.336 31.700 -0.000 0.000 1.006 26 P HA 0.090 4.510 4.420 -0.000 0.000 0.266 26 P C 0.023 177.323 177.300 -0.000 0.000 1.186 26 P CA 0.270 63.370 63.100 -0.000 0.000 0.767 26 P CB 0.025 31.725 31.700 -0.000 0.000 0.820 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