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 1x1k_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP GPPGPPG 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 0.380 4.800 4.420 -0.000 0.000 0.269 2 P C 0.586 177.886 177.300 -0.000 0.000 1.211 2 P CA 0.233 63.333 63.100 -0.000 0.000 0.781 2 P CB 0.339 32.039 31.700 -0.000 0.000 0.877 3 G N 1.356 110.156 108.800 -0.000 0.000 2.621 3 G HA2 0.449 4.409 3.960 -0.000 0.000 0.271 3 G HA3 0.449 4.409 3.960 -0.000 0.000 0.271 3 G C -2.067 172.833 174.900 -0.000 0.000 1.236 3 G CA -0.815 44.285 45.100 -0.000 0.000 0.958 3 G HN 0.563 8.853 8.290 -0.000 0.000 0.512 4 P HA 0.359 4.779 4.420 -0.000 0.000 0.276 4 P C -2.500 174.800 177.300 -0.000 0.000 1.261 4 P CA -0.995 62.105 63.100 -0.000 0.000 0.800 4 P CB -0.171 31.529 31.700 -0.000 0.000 1.066 5 P HA 0.192 4.612 4.420 -0.000 0.000 0.267 5 P C 0.582 177.882 177.300 -0.000 0.000 1.200 5 P CA 0.062 63.162 63.100 -0.000 0.000 0.772 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.855 6 G N 2.396 111.196 108.800 -0.000 0.000 2.683 6 G HA2 0.354 4.314 3.960 -0.000 0.000 0.260 6 G HA3 0.354 4.314 3.960 -0.000 0.000 0.260 6 G C -2.086 172.814 174.900 -0.000 0.000 1.238 6 G CA -0.714 44.386 45.100 -0.000 0.000 0.934 6 G HN 0.429 8.719 8.290 -0.000 0.000 0.534 7 P HA 0.337 4.757 4.420 -0.000 0.000 0.276 7 P C -2.390 174.910 177.300 -0.000 0.000 1.261 7 P CA -1.048 62.051 63.100 -0.000 0.000 0.800 7 P CB -0.367 31.333 31.700 -0.000 0.000 1.066 8 P HA 0.185 4.605 4.420 -0.000 0.000 0.269 8 P C 0.524 177.824 177.300 -0.000 0.000 1.215 8 P CA 0.063 63.163 63.100 -0.000 0.000 0.780 8 P CB -0.003 31.697 31.700 -0.000 0.000 0.898 9 G N 2.162 110.962 108.800 -0.000 0.000 2.653 9 G HA2 0.388 4.348 3.960 -0.000 0.000 0.265 9 G HA3 0.388 4.348 3.960 -0.000 0.000 0.265 9 G C -2.094 172.806 174.900 -0.000 0.000 1.237 9 G CA -0.779 44.321 45.100 -0.000 0.000 0.946 9 G HN 0.465 8.755 8.290 -0.000 0.000 0.522 10 P HA 0.297 4.717 4.420 -0.000 0.000 0.272 10 P C -2.404 174.896 177.300 -0.000 0.000 1.240 10 P CA -0.921 62.179 63.100 -0.000 0.000 0.791 10 P CB -0.287 31.413 31.700 -0.000 0.000 0.978 11 P HA 0.190 4.610 4.420 -0.000 0.000 0.269 11 P C 0.558 177.858 177.300 -0.000 0.000 1.217 11 P CA 0.023 63.123 63.100 -0.000 0.000 0.783 11 P CB 0.035 31.735 31.700 -0.000 0.000 0.898 12 G N 1.537 110.337 108.800 -0.000 0.000 2.653 12 G HA2 0.413 4.373 3.960 -0.000 0.000 0.265 12 G HA3 0.413 4.373 3.960 -0.000 0.000 0.265 12 G C -1.884 173.016 174.900 -0.000 0.000 1.237 12 G CA -0.682 44.418 45.100 -0.000 0.000 0.946 12 G HN 0.474 8.764 8.290 -0.000 0.000 0.522 16 P HA 0.542 4.962 4.420 -0.000 0.000 0.274 16 P C -2.442 174.858 177.300 -0.000 0.000 1.256 16 P CA -0.748 62.352 63.100 -0.000 0.000 0.795 16 P CB -0.374 31.326 31.700 -0.000 0.000 1.038 17 P HA 0.211 4.631 4.420 -0.000 0.000 0.269 17 P C 0.480 177.780 177.300 -0.000 0.000 1.215 17 P CA -0.079 63.021 63.100 -0.000 0.000 0.780 17 P CB 0.025 31.724 31.700 -0.000 0.000 0.898 18 G N 2.083 110.883 108.800 -0.000 0.000 2.684 18 G HA2 0.352 4.312 3.960 -0.000 0.000 0.255 18 G HA3 0.352 4.312 3.960 -0.000 0.000 0.255 18 G C -2.042 172.858 174.900 -0.000 0.000 1.219 18 G CA -0.720 44.380 45.100 -0.000 0.000 0.901 18 G HN 0.472 8.762 8.290 -0.000 0.000 0.548 19 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 19 P C -2.401 174.899 177.300 -0.000 0.000 1.246 19 P CA -0.997 62.103 63.100 -0.000 0.000 0.795 19 P CB -0.274 31.426 31.700 -0.000 0.000 1.006 20 P HA 0.165 4.585 4.420 -0.000 0.000 0.268 20 P C 0.618 177.918 177.300 -0.000 0.000 1.208 20 P CA 0.072 63.172 63.100 -0.000 0.000 0.777 20 P CB -0.021 31.679 31.700 -0.000 0.000 0.875 21 G N 1.981 110.781 108.800 -0.000 0.000 2.683 21 G HA2 0.339 4.299 3.960 -0.000 0.000 0.260 21 G HA3 0.339 4.299 3.960 -0.000 0.000 0.260 21 G C -2.042 172.858 174.900 -0.000 0.000 1.238 21 G CA -0.729 44.371 45.100 -0.000 0.000 0.934 21 G HN 0.474 8.764 8.290 -0.000 0.000 0.534 22 P HA 0.306 4.726 4.420 -0.000 0.000 0.274 22 P C -2.442 174.858 177.300 -0.000 0.000 1.246 22 P CA -0.918 62.182 63.100 -0.000 0.000 0.795 22 P CB -0.078 31.622 31.700 -0.000 0.000 1.006 23 P HA 0.191 4.611 4.420 -0.000 0.000 0.269 23 P C 0.586 177.886 177.300 -0.000 0.000 1.215 23 P CA 0.011 63.111 63.100 -0.000 0.000 0.780 23 P CB 0.011 31.711 31.700 -0.000 0.000 0.898 24 G N 2.154 110.954 108.800 -0.000 0.000 2.684 24 G HA2 0.384 4.344 3.960 -0.000 0.000 0.255 24 G HA3 0.384 4.344 3.960 -0.000 0.000 0.255 24 G C -2.060 172.840 174.900 -0.000 0.000 1.219 24 G CA -0.697 44.403 45.100 -0.000 0.000 0.901 24 G HN 0.468 8.758 8.290 -0.000 0.000 0.548 25 P HA 0.393 4.813 4.420 -0.000 0.000 0.278 25 P C -2.480 174.820 177.300 -0.000 0.000 1.266 25 P CA -1.115 61.985 63.100 -0.000 0.000 0.807 25 P CB -0.120 31.580 31.700 -0.000 0.000 1.094 26 P HA 0.206 4.626 4.420 -0.000 0.000 0.269 26 P C 0.060 177.360 177.300 -0.000 0.000 1.215 26 P CA -0.037 63.063 63.100 -0.000 0.000 0.780 26 P CB 0.053 31.753 31.700 -0.000 0.000 0.898 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925