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_C DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XVGPPGPPGP 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 0.552 4.972 4.420 -0.000 0.000 0.274 4 P C -2.460 174.840 177.300 -0.000 0.000 1.246 4 P CA -0.774 62.326 63.100 -0.000 0.000 0.795 4 P CB -0.055 31.645 31.700 -0.000 0.000 1.006 5 P HA 0.235 4.655 4.420 -0.000 0.000 0.269 5 P C 0.440 177.740 177.300 -0.000 0.000 1.215 5 P CA -0.107 62.993 63.100 -0.000 0.000 0.780 5 P CB 0.115 31.815 31.700 -0.000 0.000 0.898 6 G N 1.772 110.572 108.800 -0.000 0.000 2.651 6 G HA2 0.371 4.331 3.960 -0.000 0.000 0.260 6 G HA3 0.371 4.331 3.960 -0.000 0.000 0.260 6 G C -2.100 172.800 174.900 -0.000 0.000 1.216 6 G CA -0.718 44.382 45.100 -0.000 0.000 0.913 6 G HN 0.430 8.720 8.290 -0.000 0.000 0.535 7 P HA 0.332 4.752 4.420 -0.000 0.000 0.274 7 P C -2.434 174.866 177.300 -0.000 0.000 1.256 7 P CA -1.023 62.077 63.100 -0.000 0.000 0.795 7 P CB -0.293 31.407 31.700 -0.000 0.000 1.038 8 P HA 0.185 4.605 4.420 -0.000 0.000 0.268 8 P C 0.565 177.865 177.300 -0.000 0.000 1.208 8 P CA 0.055 63.155 63.100 -0.000 0.000 0.777 8 P CB 0.010 31.710 31.700 -0.000 0.000 0.875 9 G N 1.868 110.668 108.800 -0.000 0.000 2.653 9 G HA2 0.390 4.350 3.960 -0.000 0.000 0.265 9 G HA3 0.390 4.350 3.960 -0.000 0.000 0.265 9 G C -2.102 172.798 174.900 -0.000 0.000 1.237 9 G CA -0.736 44.364 45.100 -0.000 0.000 0.946 9 G HN 0.449 8.739 8.290 -0.000 0.000 0.522 10 P HA 0.338 4.758 4.420 -0.000 0.000 0.274 10 P C -2.459 174.841 177.300 -0.000 0.000 1.246 10 P CA -1.002 62.098 63.100 -0.000 0.000 0.795 10 P CB -0.258 31.442 31.700 -0.000 0.000 1.006 11 P HA 0.184 4.604 4.420 -0.000 0.000 0.267 11 P C 0.605 177.905 177.300 -0.000 0.000 1.200 11 P CA 0.084 63.184 63.100 -0.000 0.000 0.772 11 P CB 0.023 31.724 31.700 -0.000 0.000 0.855 15 G N 3.345 112.145 108.800 -0.000 0.000 2.684 15 G HA2 0.608 4.568 3.960 -0.000 0.000 0.255 15 G HA3 0.608 4.568 3.960 -0.000 0.000 0.255 15 G C -2.077 172.823 174.900 -0.000 0.000 1.219 15 G CA -0.610 44.490 45.100 -0.000 0.000 0.901 15 G HN 0.604 8.894 8.290 -0.000 0.000 0.548 16 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 16 P C -2.445 174.855 177.300 -0.000 0.000 1.244 16 P CA -1.042 62.058 63.100 -0.000 0.000 0.801 16 P CB 0.009 31.709 31.700 -0.000 0.000 1.006 17 P HA 0.204 4.624 4.420 -0.000 0.000 0.269 17 P C 0.590 177.890 177.300 -0.000 0.000 1.215 17 P CA 0.024 63.124 63.100 -0.000 0.000 0.780 17 P CB 0.058 31.758 31.700 -0.000 0.000 0.898 18 G N 2.184 110.984 108.800 -0.000 0.000 2.683 18 G HA2 0.377 4.337 3.960 -0.000 0.000 0.260 18 G HA3 0.377 4.337 3.960 -0.000 0.000 0.260 18 G C -2.053 172.847 174.900 -0.000 0.000 1.238 18 G CA -0.741 44.359 45.100 -0.000 0.000 0.934 18 G HN 0.466 8.756 8.290 -0.000 0.000 0.534 19 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 19 P C -2.441 174.859 177.300 -0.000 0.000 1.252 19 P CA -0.969 62.131 63.100 -0.000 0.000 0.802 19 P CB -0.128 31.572 31.700 -0.000 0.000 1.035 20 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 20 P C 0.547 177.847 177.300 -0.000 0.000 1.215 20 P CA -0.039 63.061 63.100 -0.000 0.000 0.780 20 P CB -0.009 31.691 31.700 -0.000 0.000 0.898 21 G N 1.963 110.763 108.800 -0.000 0.000 2.684 21 G HA2 0.344 4.304 3.960 -0.000 0.000 0.255 21 G HA3 0.344 4.304 3.960 -0.000 0.000 0.255 21 G C -2.024 172.876 174.900 -0.000 0.000 1.219 21 G CA -0.716 44.384 45.100 -0.000 0.000 0.901 21 G HN 0.470 8.760 8.290 -0.000 0.000 0.548 22 P HA 0.322 4.742 4.420 -0.000 0.000 0.274 22 P C -2.464 174.836 177.300 -0.000 0.000 1.256 22 P CA -0.984 62.116 63.100 -0.000 0.000 0.795 22 P CB -0.263 31.437 31.700 -0.000 0.000 1.038 23 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 23 P C 0.526 177.826 177.300 -0.000 0.000 1.215 23 P CA 0.021 63.121 63.100 -0.000 0.000 0.780 23 P CB -0.019 31.681 31.700 -0.000 0.000 0.898 24 G N 2.158 110.958 108.800 -0.000 0.000 2.653 24 G HA2 0.383 4.343 3.960 -0.000 0.000 0.265 24 G HA3 0.383 4.343 3.960 -0.000 0.000 0.265 24 G C -2.135 172.765 174.900 -0.000 0.000 1.237 24 G CA -0.773 44.327 45.100 -0.000 0.000 0.946 24 G HN 0.436 8.726 8.290 -0.000 0.000 0.522 25 P HA 0.301 4.721 4.420 -0.000 0.000 0.272 25 P C -2.429 174.871 177.300 -0.000 0.000 1.230 25 P CA -0.976 62.124 63.100 -0.000 0.000 0.788 25 P CB -0.275 31.425 31.700 -0.000 0.000 0.949 26 P HA 0.122 4.542 4.420 -0.000 0.000 0.267 26 P C 0.172 177.472 177.300 -0.000 0.000 1.200 26 P CA 0.122 63.222 63.100 -0.000 0.000 0.772 26 P CB 0.140 31.840 31.700 -0.000 0.000 0.855 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