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_B 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 0.496 4.916 4.420 -0.000 0.000 0.272 2 P C 0.372 177.672 177.300 -0.000 0.000 1.240 2 P CA -0.006 63.094 63.100 -0.000 0.000 0.791 2 P CB 0.103 31.803 31.700 -0.000 0.000 0.978 3 G N 0.835 109.635 108.800 -0.000 0.000 2.616 3 G HA2 0.461 4.421 3.960 -0.000 0.000 0.268 3 G HA3 0.461 4.421 3.960 -0.000 0.000 0.268 3 G C -2.080 172.820 174.900 -0.000 0.000 1.213 3 G CA -0.814 44.286 45.100 -0.000 0.000 0.926 3 G HN 0.532 8.822 8.290 -0.000 0.000 0.523 4 P HA 0.345 4.765 4.420 -0.000 0.000 0.275 4 P C -2.485 174.815 177.300 -0.000 0.000 1.266 4 P CA -0.973 62.127 63.100 -0.000 0.000 0.793 4 P CB -0.326 31.374 31.700 -0.000 0.000 1.074 5 P HA 0.203 4.623 4.420 -0.000 0.000 0.269 5 P C 0.546 177.846 177.300 -0.000 0.000 1.215 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.780 5 P CB -0.045 31.655 31.700 -0.000 0.000 0.898 6 G N 2.236 111.036 108.800 -0.000 0.000 2.683 6 G HA2 0.325 4.285 3.960 -0.000 0.000 0.260 6 G HA3 0.325 4.285 3.960 -0.000 0.000 0.260 6 G C -2.065 172.835 174.900 -0.000 0.000 1.238 6 G CA -0.712 44.388 45.100 -0.000 0.000 0.934 6 G HN 0.458 8.748 8.290 -0.000 0.000 0.534 7 P HA 0.326 4.746 4.420 -0.000 0.000 0.276 7 P C -2.489 174.811 177.300 -0.000 0.000 1.252 7 P CA -0.984 62.115 63.100 -0.000 0.000 0.802 7 P CB -0.046 31.654 31.700 -0.000 0.000 1.035 8 P HA 0.195 4.615 4.420 -0.000 0.000 0.269 8 P C 0.569 177.869 177.300 -0.000 0.000 1.215 8 P CA 0.038 63.138 63.100 -0.000 0.000 0.780 8 P CB 0.027 31.727 31.700 -0.000 0.000 0.898 9 G N 2.209 111.009 108.800 -0.000 0.000 2.684 9 G HA2 0.334 4.294 3.960 -0.000 0.000 0.255 9 G HA3 0.334 4.294 3.960 -0.000 0.000 0.255 9 G C -2.079 172.821 174.900 -0.000 0.000 1.219 9 G CA -0.714 44.386 45.100 -0.000 0.000 0.901 9 G HN 0.433 8.723 8.290 -0.000 0.000 0.548 10 P HA 0.309 4.729 4.420 -0.000 0.000 0.274 10 P C -2.361 174.939 177.300 -0.000 0.000 1.246 10 P CA -0.975 62.125 63.100 -0.000 0.000 0.795 10 P CB -0.290 31.410 31.700 -0.000 0.000 1.006 11 P HA 0.182 4.602 4.420 -0.000 0.000 0.269 11 P C 0.571 177.871 177.300 -0.000 0.000 1.217 11 P CA 0.024 63.124 63.100 -0.000 0.000 0.783 11 P CB -0.002 31.698 31.700 -0.000 0.000 0.898 12 G N 1.507 110.307 108.800 -0.000 0.000 2.621 12 G HA2 0.428 4.388 3.960 -0.000 0.000 0.271 12 G HA3 0.428 4.388 3.960 -0.000 0.000 0.271 12 G C -1.809 173.091 174.900 -0.000 0.000 1.236 12 G CA -0.711 44.389 45.100 -0.000 0.000 0.958 12 G HN 0.502 8.792 8.290 -0.000 0.000 0.512 16 P HA 0.601 5.021 4.420 -0.000 0.000 0.276 16 P C -2.498 174.802 177.300 -0.000 0.000 1.261 16 P CA -0.855 62.245 63.100 -0.000 0.000 0.800 16 P CB -0.261 31.439 31.700 -0.000 0.000 1.066 17 P HA 0.204 4.624 4.420 -0.000 0.000 0.268 17 P C 0.511 177.811 177.300 -0.000 0.000 1.208 17 P CA -0.039 63.061 63.100 -0.000 0.000 0.777 17 P CB 0.015 31.715 31.700 -0.000 0.000 0.875 18 G N 2.077 110.877 108.800 -0.000 0.000 2.683 18 G HA2 0.357 4.317 3.960 -0.000 0.000 0.260 18 G HA3 0.357 4.317 3.960 -0.000 0.000 0.260 18 G C -2.046 172.854 174.900 -0.000 0.000 1.238 18 G CA -0.751 44.349 45.100 -0.000 0.000 0.934 18 G HN 0.475 8.765 8.290 -0.000 0.000 0.534 19 P HA 0.311 4.731 4.420 -0.000 0.000 0.274 19 P C -2.409 174.891 177.300 -0.000 0.000 1.256 19 P CA -0.930 62.170 63.100 -0.000 0.000 0.795 19 P CB -0.223 31.477 31.700 -0.000 0.000 1.038 20 P HA 0.174 4.594 4.420 -0.000 0.000 0.268 20 P C 0.569 177.869 177.300 -0.000 0.000 1.208 20 P CA 0.065 63.165 63.100 -0.000 0.000 0.777 20 P CB -0.031 31.669 31.700 -0.000 0.000 0.875 21 G N 2.236 111.036 108.800 -0.000 0.000 2.653 21 G HA2 0.381 4.341 3.960 -0.000 0.000 0.265 21 G HA3 0.381 4.341 3.960 -0.000 0.000 0.265 21 G C -2.067 172.833 174.900 -0.000 0.000 1.237 21 G CA -0.771 44.329 45.100 -0.000 0.000 0.946 21 G HN 0.479 8.769 8.290 -0.000 0.000 0.522 22 P HA 0.303 4.723 4.420 -0.000 0.000 0.274 22 P C -2.438 174.862 177.300 -0.000 0.000 1.246 22 P CA -0.935 62.165 63.100 -0.000 0.000 0.795 22 P CB -0.262 31.438 31.700 -0.000 0.000 1.006 23 P HA 0.164 4.584 4.420 -0.000 0.000 0.268 23 P C 0.582 177.882 177.300 -0.000 0.000 1.208 23 P CA 0.140 63.239 63.100 -0.000 0.000 0.777 23 P CB -0.008 31.692 31.700 -0.000 0.000 0.875 24 G N 2.131 110.931 108.800 -0.000 0.000 2.653 24 G HA2 0.396 4.356 3.960 -0.000 0.000 0.265 24 G HA3 0.396 4.356 3.960 -0.000 0.000 0.265 24 G C -2.230 172.670 174.900 -0.000 0.000 1.237 24 G CA -0.775 44.325 45.100 -0.000 0.000 0.946 24 G HN 0.395 8.685 8.290 -0.000 0.000 0.522 25 P HA 0.307 4.727 4.420 -0.000 0.000 0.272 25 P C -2.300 175.000 177.300 -0.000 0.000 1.230 25 P CA -1.021 62.079 63.100 -0.000 0.000 0.788 25 P CB -0.309 31.391 31.700 -0.000 0.000 0.949 26 P HA 0.190 4.610 4.420 -0.000 0.000 0.269 26 P C -0.111 177.189 177.300 -0.000 0.000 1.209 26 P CA 0.051 63.151 63.100 -0.000 0.000 0.776 26 P CB 0.364 32.064 31.700 -0.000 0.000 0.876 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