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_C DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPPGP 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 0.414 4.834 4.420 -0.000 0.000 0.269 2 P C 0.566 177.866 177.300 -0.000 0.000 1.205 2 P CA 0.121 63.221 63.100 -0.000 0.000 0.780 2 P CB 0.249 31.949 31.700 -0.000 0.000 0.858 3 G N 1.432 110.232 108.800 -0.000 0.000 2.684 3 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 3 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 3 G C -2.024 172.876 174.900 -0.000 0.000 1.219 3 G CA -0.783 44.317 45.100 -0.000 0.000 0.901 3 G HN 0.512 8.802 8.290 -0.000 0.000 0.548 4 P HA 0.340 4.760 4.420 -0.000 0.000 0.276 4 P C -2.427 174.873 177.300 -0.000 0.000 1.261 4 P CA -1.008 62.092 63.100 -0.000 0.000 0.800 4 P CB -0.202 31.498 31.700 -0.000 0.000 1.066 5 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 5 P C 0.518 177.818 177.300 -0.000 0.000 1.215 5 P CA -0.018 63.083 63.100 -0.000 0.000 0.780 5 P CB 0.003 31.703 31.700 -0.000 0.000 0.898 6 G N 1.733 110.533 108.800 -0.000 0.000 2.653 6 G HA2 0.407 4.367 3.960 -0.000 0.000 0.265 6 G HA3 0.407 4.367 3.960 -0.000 0.000 0.265 6 G C -2.085 172.815 174.900 -0.000 0.000 1.237 6 G CA -0.734 44.366 45.100 -0.000 0.000 0.946 6 G HN 0.474 8.764 8.290 -0.000 0.000 0.522 7 P HA 0.365 4.785 4.420 -0.000 0.000 0.278 7 P C -2.535 174.765 177.300 -0.000 0.000 1.266 7 P CA -1.080 62.020 63.100 -0.000 0.000 0.807 7 P CB -0.058 31.642 31.700 -0.000 0.000 1.094 8 P HA 0.170 4.590 4.420 -0.000 0.000 0.267 8 P C 0.614 177.914 177.300 -0.000 0.000 1.200 8 P CA 0.140 63.240 63.100 -0.000 0.000 0.772 8 P CB -0.035 31.665 31.700 -0.000 0.000 0.855 9 G N 2.859 111.659 108.800 -0.000 0.000 2.712 9 G HA2 0.331 4.291 3.960 -0.000 0.000 0.258 9 G HA3 0.331 4.291 3.960 -0.000 0.000 0.258 9 G C -2.054 172.846 174.900 -0.000 0.000 1.241 9 G CA -0.691 44.408 45.100 -0.000 0.000 0.923 9 G HN 0.427 8.717 8.290 -0.000 0.000 0.548 10 P HA 0.376 4.796 4.420 -0.000 0.000 0.276 10 P C -2.426 174.874 177.300 -0.000 0.000 1.261 10 P CA -1.148 61.952 63.100 -0.000 0.000 0.800 10 P CB -0.311 31.389 31.700 -0.000 0.000 1.066 11 P HA 0.249 4.669 4.420 -0.000 0.000 0.272 11 P C 0.504 177.804 177.300 -0.000 0.000 1.223 11 P CA -0.067 63.033 63.100 -0.000 0.000 0.784 11 P CB 0.077 31.777 31.700 -0.000 0.000 0.923 16 P HA 0.597 5.017 4.420 -0.000 0.000 0.277 16 P C -2.510 174.790 177.300 -0.000 0.000 1.271 16 P CA -0.850 62.250 63.100 -0.000 0.000 0.795 16 P CB -0.488 31.212 31.700 -0.000 0.000 1.101 17 P HA 0.217 4.637 4.420 -0.000 0.000 0.267 17 P C 0.459 177.759 177.300 -0.000 0.000 1.200 17 P CA -0.008 63.092 63.100 -0.000 0.000 0.772 17 P CB 0.042 31.742 31.700 -0.000 0.000 0.855 18 G N 2.359 111.159 108.800 -0.000 0.000 2.653 18 G HA2 0.374 4.334 3.960 -0.000 0.000 0.265 18 G HA3 0.374 4.334 3.960 -0.000 0.000 0.265 18 G C -2.119 172.781 174.900 -0.000 0.000 1.237 18 G CA -0.765 44.335 45.100 -0.000 0.000 0.946 18 G HN 0.446 8.736 8.290 -0.000 0.000 0.522 19 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 19 P C -2.450 174.850 177.300 -0.000 0.000 1.246 19 P CA -0.961 62.139 63.100 -0.000 0.000 0.795 19 P CB -0.197 31.503 31.700 -0.000 0.000 1.006 20 P HA 0.192 4.612 4.420 -0.000 0.000 0.269 20 P C 0.573 177.873 177.300 -0.000 0.000 1.215 20 P CA 0.022 63.122 63.100 -0.000 0.000 0.780 20 P CB 0.016 31.716 31.700 -0.000 0.000 0.898 21 G N 2.290 111.090 108.800 -0.000 0.000 2.699 21 G HA2 0.321 4.281 3.960 -0.000 0.000 0.246 21 G HA3 0.321 4.281 3.960 -0.000 0.000 0.246 21 G C -2.052 172.848 174.900 -0.000 0.000 1.219 21 G CA -0.697 44.403 45.100 -0.000 0.000 0.866 21 G HN 0.444 8.734 8.290 -0.000 0.000 0.572 22 P HA 0.330 4.750 4.420 -0.000 0.000 0.276 22 P C -2.426 174.874 177.300 -0.000 0.000 1.252 22 P CA -1.064 62.036 63.100 -0.000 0.000 0.802 22 P CB -0.240 31.460 31.700 -0.000 0.000 1.035 23 P HA 0.159 4.579 4.420 -0.000 0.000 0.267 23 P C 0.570 177.870 177.300 -0.000 0.000 1.201 23 P CA 0.155 63.255 63.100 -0.000 0.000 0.775 23 P CB -0.025 31.675 31.700 -0.000 0.000 0.854 24 G N 2.078 110.878 108.800 -0.000 0.000 2.684 24 G HA2 0.348 4.308 3.960 -0.000 0.000 0.255 24 G HA3 0.348 4.308 3.960 -0.000 0.000 0.255 24 G C -1.732 173.168 174.900 -0.000 0.000 1.219 24 G CA -0.722 44.378 45.100 -0.000 0.000 0.901 24 G HN 0.481 8.771 8.290 -0.000 0.000 0.548 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.000