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 1k6f_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPPGPPGPP GPPGPPGPP 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 0.370 4.790 4.420 -0.000 0.000 0.266 2 P C 0.559 177.859 177.300 -0.000 0.000 1.186 2 P CA 0.315 63.415 63.100 -0.000 0.000 0.767 2 P CB -0.028 31.672 31.700 -0.000 0.000 0.820 3 G N 2.020 110.820 108.800 -0.000 0.000 2.653 3 G HA2 0.414 4.374 3.960 -0.000 0.000 0.265 3 G HA3 0.414 4.374 3.960 -0.000 0.000 0.265 3 G C -2.154 172.746 174.900 -0.000 0.000 1.237 3 G CA -0.824 44.276 45.100 -0.000 0.000 0.946 3 G HN 0.464 8.754 8.290 -0.000 0.000 0.522 4 P HA 0.307 4.727 4.420 -0.000 0.000 0.272 4 P C -2.315 174.985 177.300 -0.000 0.000 1.240 4 P CA -1.016 62.084 63.100 -0.000 0.000 0.791 4 P CB -0.523 31.177 31.700 -0.000 0.000 0.978 5 P HA 0.168 4.588 4.420 -0.000 0.000 0.268 5 P C 0.559 177.859 177.300 -0.000 0.000 1.208 5 P CA 0.078 63.178 63.100 -0.000 0.000 0.777 5 P CB 0.049 31.749 31.700 -0.000 0.000 0.875 6 G N 2.335 111.135 108.800 -0.000 0.000 2.684 6 G HA2 0.354 4.314 3.960 -0.000 0.000 0.255 6 G HA3 0.354 4.314 3.960 -0.000 0.000 0.255 6 G C -2.055 172.845 174.900 -0.000 0.000 1.219 6 G CA -0.730 44.370 45.100 -0.000 0.000 0.901 6 G HN 0.459 8.749 8.290 -0.000 0.000 0.548 7 P HA 0.316 4.736 4.420 -0.000 0.000 0.274 7 P C -2.385 174.915 177.300 -0.000 0.000 1.246 7 P CA -0.980 62.120 63.100 -0.000 0.000 0.795 7 P CB -0.237 31.463 31.700 -0.000 0.000 1.006 8 P HA 0.212 4.632 4.420 -0.000 0.000 0.269 8 P C 0.542 177.842 177.300 -0.000 0.000 1.215 8 P CA -0.018 63.082 63.100 -0.000 0.000 0.780 8 P CB 0.051 31.752 31.700 -0.000 0.000 0.898 9 G N 1.843 110.643 108.800 -0.000 0.000 2.653 9 G HA2 0.417 4.377 3.960 -0.000 0.000 0.265 9 G HA3 0.417 4.377 3.960 -0.000 0.000 0.265 9 G C -2.084 172.816 174.900 -0.000 0.000 1.237 9 G CA -0.744 44.356 45.100 -0.000 0.000 0.946 9 G HN 0.474 8.764 8.290 -0.000 0.000 0.522 10 P HA 0.372 4.792 4.420 -0.000 0.000 0.277 10 P C -2.464 174.836 177.300 -0.000 0.000 1.271 10 P CA -1.022 62.078 63.100 -0.000 0.000 0.795 10 P CB -0.214 31.486 31.700 -0.000 0.000 1.101 11 P HA 0.230 4.650 4.420 -0.000 0.000 0.269 11 P C 0.487 177.787 177.300 -0.000 0.000 1.215 11 P CA -0.026 63.074 63.100 -0.000 0.000 0.780 11 P CB -0.033 31.668 31.700 -0.000 0.000 0.898 12 G N 1.556 110.356 108.800 -0.000 0.000 2.588 12 G HA2 0.450 4.410 3.960 -0.000 0.000 0.278 12 G HA3 0.450 4.410 3.960 -0.000 0.000 0.278 12 G C -2.183 172.717 174.900 -0.000 0.000 1.307 12 G CA -0.796 44.304 45.100 -0.000 0.000 1.016 12 G HN 0.446 8.736 8.290 -0.000 0.000 0.503 13 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 13 P C -2.493 174.807 177.300 -0.000 0.000 1.261 13 P CA -1.065 62.035 63.100 -0.000 0.000 0.800 13 P CB -0.240 31.460 31.700 -0.000 0.000 1.066 14 P HA 0.190 4.610 4.420 -0.000 0.000 0.267 14 P C 0.568 177.868 177.300 -0.000 0.000 1.200 14 P CA 0.078 63.178 63.100 -0.000 0.000 0.772 14 P CB 0.024 31.724 31.700 -0.000 0.000 0.855 15 G N 2.501 111.301 108.800 -0.000 0.000 2.683 15 G HA2 0.363 4.323 3.960 -0.000 0.000 0.260 15 G HA3 0.363 4.323 3.960 -0.000 0.000 0.260 15 G C -2.054 172.846 174.900 -0.000 0.000 1.238 15 G CA -0.761 44.339 45.100 -0.000 0.000 0.934 15 G HN 0.456 8.746 8.290 -0.000 0.000 0.534 16 P HA 0.309 4.729 4.420 -0.000 0.000 0.274 16 P C -2.410 174.890 177.300 -0.000 0.000 1.246 16 P CA -0.924 62.176 63.100 -0.000 0.000 0.795 16 P CB -0.244 31.456 31.700 -0.000 0.000 1.006 17 P HA 0.186 4.606 4.420 -0.000 0.000 0.269 17 P C 0.573 177.873 177.300 -0.000 0.000 1.215 17 P CA 0.004 63.104 63.100 -0.000 0.000 0.780 17 P CB -0.004 31.696 31.700 -0.000 0.000 0.898 18 G N 1.717 110.517 108.800 -0.000 0.000 2.653 18 G HA2 0.395 4.355 3.960 -0.000 0.000 0.265 18 G HA3 0.395 4.355 3.960 -0.000 0.000 0.265 18 G C -2.095 172.805 174.900 -0.000 0.000 1.237 18 G CA -0.742 44.358 45.100 -0.000 0.000 0.946 18 G HN 0.465 8.755 8.290 -0.000 0.000 0.522 19 P HA 0.329 4.749 4.420 -0.000 0.000 0.276 19 P C -2.389 174.911 177.300 -0.000 0.000 1.252 19 P CA -0.994 62.106 63.100 -0.000 0.000 0.802 19 P CB -0.216 31.484 31.700 -0.000 0.000 1.035 20 P HA 0.173 4.593 4.420 -0.000 0.000 0.268 20 P C 0.549 177.849 177.300 -0.000 0.000 1.208 20 P CA 0.077 63.177 63.100 -0.000 0.000 0.777 20 P CB -0.019 31.681 31.700 -0.000 0.000 0.875 21 G N 2.121 110.921 108.800 -0.000 0.000 2.651 21 G HA2 0.418 4.378 3.960 -0.000 0.000 0.260 21 G HA3 0.418 4.378 3.960 -0.000 0.000 0.260 21 G C -2.097 172.803 174.900 -0.000 0.000 1.216 21 G CA -0.769 44.331 45.100 -0.000 0.000 0.913 21 G HN 0.476 8.766 8.290 -0.000 0.000 0.535 22 P HA 0.347 4.767 4.420 -0.000 0.000 0.276 22 P C -2.490 174.810 177.300 -0.000 0.000 1.252 22 P CA -1.054 62.046 63.100 -0.000 0.000 0.802 22 P CB -0.148 31.552 31.700 -0.000 0.000 1.035 23 P HA 0.183 4.603 4.420 -0.000 0.000 0.267 23 P C 0.589 177.889 177.300 -0.000 0.000 1.200 23 P CA 0.079 63.179 63.100 -0.000 0.000 0.772 23 P CB 0.018 31.718 31.700 -0.000 0.000 0.855 24 G N 2.368 111.168 108.800 -0.000 0.000 2.683 24 G HA2 0.368 4.328 3.960 -0.000 0.000 0.260 24 G HA3 0.368 4.328 3.960 -0.000 0.000 0.260 24 G C -2.078 172.822 174.900 -0.000 0.000 1.238 24 G CA -0.727 44.373 45.100 -0.000 0.000 0.934 24 G HN 0.447 8.737 8.290 -0.000 0.000 0.534 25 P HA 0.350 4.770 4.420 -0.000 0.000 0.276 25 P C -2.443 174.857 177.300 -0.000 0.000 1.261 25 P CA -1.030 62.071 63.100 -0.000 0.000 0.800 25 P CB -0.141 31.559 31.700 -0.000 0.000 1.066 26 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 26 P C 0.572 177.872 177.300 -0.000 0.000 1.215 26 P CA -0.011 63.089 63.100 -0.000 0.000 0.780 26 P CB -0.007 31.692 31.700 -0.000 0.000 0.898 27 G N 2.062 110.862 108.800 -0.000 0.000 2.716 27 G HA2 0.323 4.283 3.960 -0.000 0.000 0.251 27 G HA3 0.323 4.283 3.960 -0.000 0.000 0.251 27 G C -2.070 172.830 174.900 -0.000 0.000 1.224 27 G CA -0.700 44.400 45.100 -0.000 0.000 0.891 27 G HN 0.455 8.745 8.290 -0.000 0.000 0.561 28 P HA 0.299 4.719 4.420 -0.000 0.000 0.274 28 P C -1.949 175.351 177.300 -0.000 0.000 1.237 28 P CA -0.934 62.166 63.100 -0.000 0.000 0.793 28 P CB -0.375 31.325 31.700 -0.000 0.000 0.977 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000