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_F 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 0.428 4.848 4.420 -0.000 0.000 0.267 2 P C 0.291 177.591 177.300 -0.000 0.000 1.200 2 P CA 0.031 63.131 63.100 -0.000 0.000 0.772 2 P CB 0.052 31.752 31.700 -0.000 0.000 0.855 3 G N 2.408 111.208 108.800 -0.000 0.000 2.653 3 G HA2 0.406 4.366 3.960 -0.000 0.000 0.265 3 G HA3 0.406 4.366 3.960 -0.000 0.000 0.265 3 G C -2.098 172.802 174.900 -0.000 0.000 1.237 3 G CA -0.806 44.294 45.100 -0.000 0.000 0.946 3 G HN 0.507 8.797 8.290 -0.000 0.000 0.522 4 P HA 0.341 4.761 4.420 -0.000 0.000 0.274 4 P C -2.408 174.892 177.300 -0.000 0.000 1.246 4 P CA -1.010 62.090 63.100 -0.000 0.000 0.795 4 P CB -0.199 31.501 31.700 -0.000 0.000 1.006 5 P HA 0.237 4.657 4.420 -0.000 0.000 0.272 5 P C 0.519 177.819 177.300 -0.000 0.000 1.223 5 P CA -0.087 63.013 63.100 -0.000 0.000 0.784 5 P CB 0.099 31.799 31.700 -0.000 0.000 0.923 6 G N 1.584 110.384 108.800 -0.000 0.000 2.653 6 G HA2 0.417 4.377 3.960 -0.000 0.000 0.265 6 G HA3 0.417 4.377 3.960 -0.000 0.000 0.265 6 G C -2.099 172.801 174.900 -0.000 0.000 1.237 6 G CA -0.745 44.355 45.100 -0.000 0.000 0.946 6 G HN 0.477 8.767 8.290 -0.000 0.000 0.522 7 P HA 0.378 4.798 4.420 -0.000 0.000 0.278 7 P C -2.502 174.798 177.300 -0.000 0.000 1.266 7 P CA -1.040 62.060 63.100 -0.000 0.000 0.807 7 P CB -0.051 31.649 31.700 -0.000 0.000 1.094 8 P HA 0.216 4.636 4.420 -0.000 0.000 0.269 8 P C 0.530 177.830 177.300 -0.000 0.000 1.215 8 P CA -0.023 63.077 63.100 -0.000 0.000 0.780 8 P CB -0.043 31.657 31.700 -0.000 0.000 0.898 9 G N 1.768 110.568 108.800 -0.000 0.000 2.653 9 G HA2 0.381 4.341 3.960 -0.000 0.000 0.265 9 G HA3 0.381 4.341 3.960 -0.000 0.000 0.265 9 G C -2.103 172.797 174.900 -0.000 0.000 1.237 9 G CA -0.722 44.378 45.100 -0.000 0.000 0.946 9 G HN 0.447 8.737 8.290 -0.000 0.000 0.522 10 P HA 0.344 4.764 4.420 -0.000 0.000 0.276 10 P C -2.452 174.848 177.300 -0.000 0.000 1.261 10 P CA -1.040 62.060 63.100 -0.000 0.000 0.800 10 P CB -0.243 31.457 31.700 -0.000 0.000 1.066 11 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 11 P C 0.500 177.800 177.300 -0.000 0.000 1.215 11 P CA 0.031 63.131 63.100 -0.000 0.000 0.780 11 P CB 0.014 31.714 31.700 -0.000 0.000 0.898 12 G N 1.983 110.783 108.800 -0.000 0.000 2.667 12 G HA2 0.366 4.326 3.960 -0.000 0.000 0.250 12 G HA3 0.366 4.326 3.960 -0.000 0.000 0.250 12 G C -2.080 172.820 174.900 -0.000 0.000 1.212 12 G CA -0.741 44.359 45.100 -0.000 0.000 0.874 12 G HN 0.446 8.736 8.290 -0.000 0.000 0.561 13 P HA 0.290 4.710 4.420 -0.000 0.000 0.272 13 P C -2.373 174.927 177.300 -0.000 0.000 1.230 13 P CA -0.919 62.181 63.100 -0.000 0.000 0.788 13 P CB -0.222 31.478 31.700 -0.000 0.000 0.949 14 P HA 0.189 4.609 4.420 -0.000 0.000 0.269 14 P C 0.568 177.868 177.300 -0.000 0.000 1.217 14 P CA 0.008 63.108 63.100 -0.000 0.000 0.783 14 P CB 0.029 31.729 31.700 -0.000 0.000 0.898 15 G N 1.482 110.282 108.800 -0.000 0.000 2.621 15 G HA2 0.428 4.388 3.960 -0.000 0.000 0.271 15 G HA3 0.428 4.388 3.960 -0.000 0.000 0.271 15 G C -2.142 172.758 174.900 -0.000 0.000 1.236 15 G CA -0.764 44.336 45.100 -0.000 0.000 0.958 15 G HN 0.442 8.732 8.290 -0.000 0.000 0.512 16 P HA 0.337 4.757 4.420 -0.000 0.000 0.274 16 P C -2.386 174.914 177.300 -0.000 0.000 1.256 16 P CA -1.000 62.100 63.100 -0.000 0.000 0.795 16 P CB -0.284 31.416 31.700 -0.000 0.000 1.038 17 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 17 P C 0.494 177.794 177.300 -0.000 0.000 1.215 17 P CA 0.016 63.116 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 2.090 110.890 108.800 -0.000 0.000 2.651 18 G HA2 0.411 4.371 3.960 -0.000 0.000 0.260 18 G HA3 0.411 4.371 3.960 -0.000 0.000 0.260 18 G C -2.099 172.801 174.900 -0.000 0.000 1.216 18 G CA -0.766 44.334 45.100 -0.000 0.000 0.913 18 G HN 0.464 8.754 8.290 -0.000 0.000 0.535 19 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 19 P C -2.439 174.861 177.300 -0.000 0.000 1.246 19 P CA -1.015 62.085 63.100 -0.000 0.000 0.795 19 P CB -0.252 31.448 31.700 -0.000 0.000 1.006 20 P HA 0.179 4.599 4.420 -0.000 0.000 0.267 20 P C 0.597 177.897 177.300 -0.000 0.000 1.200 20 P CA 0.080 63.180 63.100 -0.000 0.000 0.772 20 P CB 0.021 31.721 31.700 -0.000 0.000 0.855 21 G N 2.274 111.074 108.800 -0.000 0.000 2.653 21 G HA2 0.374 4.334 3.960 -0.000 0.000 0.265 21 G HA3 0.374 4.334 3.960 -0.000 0.000 0.265 21 G C -2.052 172.848 174.900 -0.000 0.000 1.237 21 G CA -0.745 44.355 45.100 -0.000 0.000 0.946 21 G HN 0.462 8.752 8.290 -0.000 0.000 0.522 22 P HA 0.330 4.750 4.420 -0.000 0.000 0.274 22 P C -2.450 174.850 177.300 -0.000 0.000 1.246 22 P CA -0.975 62.125 63.100 -0.000 0.000 0.795 22 P CB -0.223 31.477 31.700 -0.000 0.000 1.006 23 P HA 0.183 4.603 4.420 -0.000 0.000 0.269 23 P C 0.587 177.887 177.300 -0.000 0.000 1.209 23 P CA 0.059 63.159 63.100 -0.000 0.000 0.776 23 P CB -0.010 31.689 31.700 -0.000 0.000 0.876 24 G N 2.400 111.200 108.800 -0.000 0.000 2.684 24 G HA2 0.347 4.307 3.960 -0.000 0.000 0.255 24 G HA3 0.347 4.307 3.960 -0.000 0.000 0.255 24 G C -2.081 172.819 174.900 -0.000 0.000 1.219 24 G CA -0.723 44.377 45.100 -0.000 0.000 0.901 24 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 25 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 25 P C -2.390 174.910 177.300 -0.000 0.000 1.237 25 P CA -1.013 62.087 63.100 -0.000 0.000 0.793 25 P CB -0.287 31.413 31.700 -0.000 0.000 0.977 26 P HA 0.193 4.613 4.420 -0.000 0.000 0.268 26 P C 0.568 177.868 177.300 -0.000 0.000 1.208 26 P CA 0.058 63.158 63.100 -0.000 0.000 0.777 26 P CB 0.092 31.792 31.700 -0.000 0.000 0.875 27 G N 2.246 111.046 108.800 -0.000 0.000 2.651 27 G HA2 0.385 4.345 3.960 -0.000 0.000 0.260 27 G HA3 0.385 4.345 3.960 -0.000 0.000 0.260 27 G C -2.070 172.830 174.900 -0.000 0.000 1.216 27 G CA -0.739 44.361 45.100 -0.000 0.000 0.913 27 G HN 0.451 8.741 8.290 -0.000 0.000 0.535 28 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 28 P C -2.047 175.253 177.300 -0.000 0.000 1.261 28 P CA -0.880 62.220 63.100 -0.000 0.000 0.800 28 P CB -0.225 31.475 31.700 -0.000 0.000 1.066 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