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 3a1h_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XTGPPGPPGP PGPP 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 0.706 5.126 4.420 -0.000 0.000 0.284 4 P C -2.448 174.852 177.300 -0.000 0.000 1.258 4 P CA -1.199 61.901 63.100 -0.000 0.000 0.824 4 P CB 0.552 32.252 31.700 -0.000 0.000 1.038 5 P HA 0.312 4.732 4.420 -0.000 0.000 0.269 5 P C 0.418 177.718 177.300 -0.000 0.000 1.215 5 P CA -0.205 62.895 63.100 -0.000 0.000 0.780 5 P CB 0.238 31.938 31.700 -0.000 0.000 0.898 6 G N 2.105 110.905 108.800 -0.000 0.000 2.667 6 G HA2 0.358 4.318 3.960 -0.000 0.000 0.250 6 G HA3 0.358 4.318 3.960 -0.000 0.000 0.250 6 G C -2.058 172.842 174.900 -0.000 0.000 1.212 6 G CA -0.728 44.372 45.100 -0.000 0.000 0.874 6 G HN 0.442 8.732 8.290 -0.000 0.000 0.561 7 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 7 P C -2.388 174.912 177.300 -0.000 0.000 1.246 7 P CA -1.092 62.008 63.100 -0.000 0.000 0.795 7 P CB -0.424 31.276 31.700 -0.000 0.000 1.006 8 P HA 0.093 4.513 4.420 -0.000 0.000 0.266 8 P C 0.703 178.003 177.300 -0.000 0.000 1.186 8 P CA 0.356 63.456 63.100 -0.000 0.000 0.767 8 P CB 0.019 31.719 31.700 -0.000 0.000 0.820 9 G N 2.712 111.512 108.800 -0.000 0.000 2.516 9 G HA2 0.387 4.347 3.960 -0.000 0.000 0.276 9 G HA3 0.387 4.347 3.960 -0.000 0.000 0.276 9 G C -2.119 172.781 174.900 -0.000 0.000 1.390 9 G CA -0.683 44.417 45.100 -0.000 0.000 1.050 9 G HN 0.460 8.750 8.290 -0.000 0.000 0.519 10 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 10 P C -2.357 174.943 177.300 -0.000 0.000 1.237 10 P CA -0.954 62.146 63.100 -0.000 0.000 0.793 10 P CB -0.103 31.597 31.700 -0.000 0.000 0.977 11 P HA 0.120 4.540 4.420 -0.000 0.000 0.266 11 P C 0.679 177.979 177.300 -0.000 0.000 1.193 11 P CA 0.131 63.231 63.100 -0.000 0.000 0.770 11 P CB 0.029 31.729 31.700 -0.000 0.000 0.836 15 G N 2.552 111.352 108.800 -0.000 0.000 2.716 15 G HA2 0.569 4.529 3.960 -0.000 0.000 0.251 15 G HA3 0.569 4.529 3.960 -0.000 0.000 0.251 15 G C -2.042 172.858 174.900 -0.000 0.000 1.224 15 G CA -0.698 44.402 45.100 -0.000 0.000 0.891 15 G HN 0.598 8.888 8.290 -0.000 0.000 0.561 16 P HA 0.342 4.762 4.420 -0.000 0.000 0.278 16 P C -2.284 175.016 177.300 -0.000 0.000 1.258 16 P CA -1.131 61.969 63.100 -0.000 0.000 0.811 16 P CB 0.209 31.909 31.700 -0.000 0.000 1.063 17 P HA 0.146 4.566 4.420 -0.000 0.000 0.268 17 P C 0.450 177.750 177.300 -0.000 0.000 1.205 17 P CA 0.110 63.210 63.100 -0.000 0.000 0.771 17 P CB 0.258 31.958 31.700 -0.000 0.000 0.858 18 G N 3.023 111.823 108.800 -0.000 0.000 2.651 18 G HA2 0.383 4.343 3.960 -0.000 0.000 0.260 18 G HA3 0.383 4.343 3.960 -0.000 0.000 0.260 18 G C -2.058 172.842 174.900 -0.000 0.000 1.216 18 G CA -0.815 44.285 45.100 -0.000 0.000 0.913 18 G HN 0.463 8.753 8.290 -0.000 0.000 0.535 19 P HA 0.253 4.673 4.420 -0.000 0.000 0.272 19 P C -2.050 175.250 177.300 -0.000 0.000 1.230 19 P CA -0.888 62.212 63.100 -0.000 0.000 0.788 19 P CB -0.159 31.541 31.700 -0.000 0.000 0.949 20 P HA 0.088 4.508 4.420 -0.000 0.000 0.268 20 P C 0.490 177.790 177.300 -0.000 0.000 1.208 20 P CA 0.036 63.136 63.100 -0.000 0.000 0.777 20 P CB 0.256 31.956 31.700 -0.000 0.000 0.875 21 G N 2.423 111.223 108.800 -0.000 0.000 2.732 21 G HA2 0.309 4.269 3.960 -0.000 0.000 0.244 21 G HA3 0.309 4.269 3.960 -0.000 0.000 0.244 21 G C -1.878 173.022 174.900 -0.000 0.000 1.226 21 G CA -0.682 44.418 45.100 -0.000 0.000 0.860 21 G HN 0.532 8.822 8.290 -0.000 0.000 0.583 22 P HA 0.378 4.798 4.420 -0.000 0.000 0.278 22 P C -2.512 174.788 177.300 -0.000 0.000 1.266 22 P CA -1.167 61.933 63.100 -0.000 0.000 0.807 22 P CB 0.050 31.750 31.700 -0.000 0.000 1.094 23 P HA 0.192 4.612 4.420 -0.000 0.000 0.269 23 P C 0.598 177.898 177.300 -0.000 0.000 1.209 23 P CA 0.081 63.181 63.100 -0.000 0.000 0.776 23 P CB -0.054 31.646 31.700 -0.000 0.000 0.876 24 G N 2.845 111.645 108.800 -0.000 0.000 2.712 24 G HA2 0.316 4.276 3.960 -0.000 0.000 0.258 24 G HA3 0.316 4.276 3.960 -0.000 0.000 0.258 24 G C -2.038 172.862 174.900 -0.000 0.000 1.241 24 G CA -0.729 44.371 45.100 -0.000 0.000 0.923 24 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 25 P HA 0.324 4.744 4.420 -0.000 0.000 0.272 25 P C -2.104 175.196 177.300 -0.000 0.000 1.240 25 P CA -0.741 62.359 63.100 -0.000 0.000 0.791 25 P CB -0.166 31.534 31.700 -0.000 0.000 0.978 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726