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 2d3h_1_F DATA FIRST_RESID 4 DATA SEQUENCE PPGPPGPPGX XGPPGPPGPP GPPG 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 P HA 0.513 4.933 4.420 -0.000 0.000 0.272 5 P C 0.372 177.672 177.300 -0.000 0.000 1.230 5 P CA -0.101 62.999 63.100 -0.000 0.000 0.788 5 P CB 0.322 32.022 31.700 -0.000 0.000 0.949 6 G N 1.212 110.012 108.800 -0.000 0.000 2.621 6 G HA2 0.454 4.414 3.960 -0.000 0.000 0.271 6 G HA3 0.454 4.414 3.960 -0.000 0.000 0.271 6 G C -2.088 172.812 174.900 -0.000 0.000 1.236 6 G CA -0.803 44.297 45.100 -0.000 0.000 0.958 6 G HN 0.552 8.842 8.290 -0.000 0.000 0.512 7 P HA 0.382 4.802 4.420 -0.000 0.000 0.279 7 P C -2.526 174.774 177.300 -0.000 0.000 1.276 7 P CA -1.031 62.069 63.100 -0.000 0.000 0.801 7 P CB -0.072 31.628 31.700 -0.000 0.000 1.127 8 P HA 0.215 4.635 4.420 -0.000 0.000 0.269 8 P C 0.492 177.792 177.300 -0.000 0.000 1.215 8 P CA 0.014 63.114 63.100 -0.000 0.000 0.780 8 P CB -0.037 31.663 31.700 -0.000 0.000 0.898 9 G N 2.150 110.950 108.800 -0.000 0.000 2.653 9 G HA2 0.368 4.328 3.960 -0.000 0.000 0.265 9 G HA3 0.368 4.328 3.960 -0.000 0.000 0.265 9 G C -2.078 172.822 174.900 -0.000 0.000 1.237 9 G CA -0.737 44.363 45.100 -0.000 0.000 0.946 9 G HN 0.437 8.727 8.290 -0.000 0.000 0.522 10 P HA 0.332 4.752 4.420 -0.000 0.000 0.274 10 P C -2.411 174.889 177.300 -0.000 0.000 1.256 10 P CA -0.967 62.133 63.100 -0.000 0.000 0.795 10 P CB -0.307 31.393 31.700 -0.000 0.000 1.038 11 P HA 0.236 4.656 4.420 -0.000 0.000 0.269 11 P C 0.483 177.783 177.300 -0.000 0.000 1.215 11 P CA -0.045 63.056 63.100 -0.000 0.000 0.780 11 P CB 0.045 31.745 31.700 -0.000 0.000 0.898 16 P HA 0.579 4.999 4.420 -0.000 0.000 0.274 16 P C -2.476 174.824 177.300 -0.000 0.000 1.256 16 P CA -0.800 62.300 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 0.201 4.621 4.420 -0.000 0.000 0.268 17 P C 0.481 177.781 177.300 -0.000 0.000 1.208 17 P CA -0.024 63.076 63.100 -0.000 0.000 0.777 17 P CB 0.018 31.718 31.700 -0.000 0.000 0.875 18 G N 1.808 110.608 108.800 -0.000 0.000 2.653 18 G HA2 0.387 4.347 3.960 -0.000 0.000 0.265 18 G HA3 0.387 4.347 3.960 -0.000 0.000 0.265 18 G C -2.129 172.771 174.900 -0.000 0.000 1.237 18 G CA -0.742 44.358 45.100 -0.000 0.000 0.946 18 G HN 0.452 8.742 8.290 -0.000 0.000 0.522 19 P HA 0.332 4.752 4.420 -0.000 0.000 0.276 19 P C -2.453 174.847 177.300 -0.000 0.000 1.252 19 P CA -1.011 62.089 63.100 -0.000 0.000 0.802 19 P CB -0.167 31.533 31.700 -0.000 0.000 1.035 20 P HA 0.182 4.602 4.420 -0.000 0.000 0.268 20 P C 0.595 177.895 177.300 -0.000 0.000 1.208 20 P CA 0.063 63.163 63.100 -0.000 0.000 0.777 20 P CB -0.003 31.697 31.700 -0.000 0.000 0.875 21 G N 2.274 111.074 108.800 -0.000 0.000 2.684 21 G HA2 0.366 4.326 3.960 -0.000 0.000 0.255 21 G HA3 0.366 4.326 3.960 -0.000 0.000 0.255 21 G C -2.061 172.839 174.900 -0.000 0.000 1.219 21 G CA -0.741 44.359 45.100 -0.000 0.000 0.901 21 G HN 0.463 8.753 8.290 -0.000 0.000 0.548 22 P HA 0.332 4.752 4.420 -0.000 0.000 0.274 22 P C -2.467 174.833 177.300 -0.000 0.000 1.246 22 P CA -0.990 62.110 63.100 -0.000 0.000 0.795 22 P CB -0.162 31.538 31.700 -0.000 0.000 1.006 23 P HA 0.193 4.613 4.420 -0.000 0.000 0.269 23 P C 0.605 177.905 177.300 -0.000 0.000 1.215 23 P CA 0.001 63.101 63.100 -0.000 0.000 0.780 23 P CB -0.014 31.686 31.700 -0.000 0.000 0.898 24 G N 2.408 111.208 108.800 -0.000 0.000 2.750 24 G HA2 0.273 4.233 3.960 -0.000 0.000 0.250 24 G HA3 0.273 4.233 3.960 -0.000 0.000 0.250 24 G C -1.992 172.908 174.900 -0.000 0.000 1.230 24 G CA -0.705 44.395 45.100 -0.000 0.000 0.883 24 G HN 0.472 8.762 8.290 -0.000 0.000 0.573 25 P HA 0.286 4.706 4.420 -0.000 0.000 0.274 25 P C -2.339 174.961 177.300 -0.000 0.000 1.237 25 P CA -0.946 62.154 63.100 -0.000 0.000 0.793 25 P CB -0.130 31.570 31.700 -0.000 0.000 0.977 26 P HA 0.146 4.566 4.420 -0.000 0.000 0.269 26 P C 0.065 177.365 177.300 -0.000 0.000 1.215 26 P CA 0.054 63.154 63.100 -0.000 0.000 0.780 26 P CB 0.142 31.842 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