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_B DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPPG 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 0.435 4.855 4.420 -0.000 0.000 0.267 2 P C 0.467 177.767 177.300 -0.000 0.000 1.201 2 P CA 0.196 63.296 63.100 -0.000 0.000 0.775 2 P CB 0.062 31.762 31.700 -0.000 0.000 0.854 3 G N 1.976 110.776 108.800 -0.000 0.000 2.651 3 G HA2 0.393 4.353 3.960 -0.000 0.000 0.260 3 G HA3 0.393 4.353 3.960 -0.000 0.000 0.260 3 G C -2.094 172.806 174.900 -0.000 0.000 1.216 3 G CA -0.819 44.281 45.100 -0.000 0.000 0.913 3 G HN 0.495 8.785 8.290 -0.000 0.000 0.535 4 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 4 P C -2.416 174.884 177.300 -0.000 0.000 1.246 4 P CA -0.946 62.154 63.100 -0.000 0.000 0.795 4 P CB -0.271 31.429 31.700 -0.000 0.000 1.006 5 P HA 0.207 4.627 4.420 -0.000 0.000 0.269 5 P C 0.581 177.881 177.300 -0.000 0.000 1.215 5 P CA -0.030 63.070 63.100 -0.000 0.000 0.780 5 P CB 0.056 31.756 31.700 -0.000 0.000 0.898 6 G N 2.088 110.888 108.800 -0.000 0.000 2.716 6 G HA2 0.333 4.293 3.960 -0.000 0.000 0.251 6 G HA3 0.333 4.293 3.960 -0.000 0.000 0.251 6 G C -2.022 172.878 174.900 -0.000 0.000 1.224 6 G CA -0.695 44.405 45.100 -0.000 0.000 0.891 6 G HN 0.460 8.750 8.290 -0.000 0.000 0.561 7 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 7 P C -2.460 174.840 177.300 -0.000 0.000 1.256 7 P CA -1.015 62.085 63.100 -0.000 0.000 0.795 7 P CB -0.272 31.428 31.700 -0.000 0.000 1.038 8 P HA 0.193 4.613 4.420 -0.000 0.000 0.269 8 P C 0.564 177.864 177.300 -0.000 0.000 1.215 8 P CA 0.035 63.135 63.100 -0.000 0.000 0.780 8 P CB -0.009 31.691 31.700 -0.000 0.000 0.898 9 G N 2.203 111.003 108.800 -0.000 0.000 2.683 9 G HA2 0.337 4.297 3.960 -0.000 0.000 0.260 9 G HA3 0.337 4.297 3.960 -0.000 0.000 0.260 9 G C -2.054 172.846 174.900 -0.000 0.000 1.238 9 G CA -0.725 44.375 45.100 -0.000 0.000 0.934 9 G HN 0.450 8.740 8.290 -0.000 0.000 0.534 10 P HA 0.304 4.724 4.420 -0.000 0.000 0.274 10 P C -2.447 174.853 177.300 -0.000 0.000 1.246 10 P CA -0.956 62.144 63.100 -0.000 0.000 0.795 10 P CB -0.333 31.367 31.700 -0.000 0.000 1.006 11 P HA 0.169 4.589 4.420 -0.000 0.000 0.267 11 P C 0.645 177.945 177.300 -0.000 0.000 1.200 11 P CA 0.085 63.185 63.100 -0.000 0.000 0.772 11 P CB 0.003 31.703 31.700 -0.000 0.000 0.855 16 P HA 0.533 4.953 4.420 -0.000 0.000 0.274 16 P C -2.432 174.868 177.300 -0.000 0.000 1.246 16 P CA -0.755 62.345 63.100 -0.000 0.000 0.795 16 P CB -0.249 31.451 31.700 -0.000 0.000 1.006 17 P HA 0.215 4.635 4.420 -0.000 0.000 0.269 17 P C 0.466 177.766 177.300 -0.000 0.000 1.215 17 P CA -0.081 63.019 63.100 -0.000 0.000 0.780 17 P CB 0.110 31.810 31.700 -0.000 0.000 0.898 18 G N 1.988 110.788 108.800 -0.000 0.000 2.684 18 G HA2 0.398 4.358 3.960 -0.000 0.000 0.255 18 G HA3 0.398 4.358 3.960 -0.000 0.000 0.255 18 G C -2.075 172.825 174.900 -0.000 0.000 1.219 18 G CA -0.725 44.375 45.100 -0.000 0.000 0.901 18 G HN 0.476 8.766 8.290 -0.000 0.000 0.548 19 P HA 0.356 4.777 4.420 -0.000 0.000 0.276 19 P C -2.502 174.798 177.300 -0.000 0.000 1.261 19 P CA -1.082 62.018 63.100 -0.000 0.000 0.800 19 P CB -0.165 31.535 31.700 -0.000 0.000 1.066 20 P HA 0.171 4.591 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 0.137 63.237 63.100 -0.000 0.000 0.772 20 P CB -0.048 31.652 31.700 -0.000 0.000 0.855 21 G N 2.817 111.617 108.800 -0.000 0.000 2.712 21 G HA2 0.315 4.275 3.960 -0.000 0.000 0.258 21 G HA3 0.315 4.275 3.960 -0.000 0.000 0.258 21 G C -2.122 172.778 174.900 -0.000 0.000 1.241 21 G CA -0.704 44.396 45.100 -0.000 0.000 0.923 21 G HN 0.390 8.680 8.290 -0.000 0.000 0.548 22 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 22 P C -2.159 175.141 177.300 -0.000 0.000 1.256 22 P CA -1.038 62.062 63.100 -0.000 0.000 0.795 22 P CB -0.383 31.317 31.700 -0.000 0.000 1.038 23 P HA 0.170 4.590 4.420 -0.000 0.000 0.267 23 P C -0.164 177.136 177.300 -0.000 0.000 1.200 23 P CA 0.049 63.149 63.100 -0.000 0.000 0.772 23 P CB 0.319 32.019 31.700 -0.000 0.000 0.855 24 G N 0.000 108.800 108.800 -0.000 0.000 5.446 24 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 G HN 0.000 8.290 8.290 -0.000 0.000 0.925