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 3adm_1_D DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXSGPPGPP GPPGPP 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 0.469 4.889 4.420 -0.000 0.000 0.268 2 P C 0.422 177.722 177.300 -0.000 0.000 1.208 2 P CA 0.122 63.222 63.100 -0.000 0.000 0.777 2 P CB 0.027 31.727 31.700 -0.000 0.000 0.875 3 G N 1.897 110.697 108.800 -0.000 0.000 2.653 3 G HA2 0.389 4.349 3.960 -0.000 0.000 0.265 3 G HA3 0.389 4.349 3.960 -0.000 0.000 0.265 3 G C -2.095 172.805 174.900 -0.000 0.000 1.237 3 G CA -0.793 44.307 45.100 -0.000 0.000 0.946 3 G HN 0.491 8.781 8.290 -0.000 0.000 0.522 4 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 4 P C -2.471 174.829 177.300 -0.000 0.000 1.246 4 P CA -1.010 62.090 63.100 -0.000 0.000 0.795 4 P CB -0.288 31.412 31.700 -0.000 0.000 1.006 5 P HA 0.179 4.599 4.420 -0.000 0.000 0.267 5 P C 0.614 177.914 177.300 -0.000 0.000 1.200 5 P CA 0.101 63.201 63.100 -0.000 0.000 0.772 5 P CB 0.030 31.730 31.700 -0.000 0.000 0.855 6 G N 2.597 111.397 108.800 -0.000 0.000 2.683 6 G HA2 0.345 4.305 3.960 -0.000 0.000 0.260 6 G HA3 0.345 4.305 3.960 -0.000 0.000 0.260 6 G C -2.080 172.820 174.900 -0.000 0.000 1.238 6 G CA -0.732 44.368 45.100 -0.000 0.000 0.934 6 G HN 0.442 8.732 8.290 -0.000 0.000 0.534 7 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 7 P C -2.423 174.877 177.300 -0.000 0.000 1.246 7 P CA -0.984 62.116 63.100 -0.000 0.000 0.795 7 P CB -0.278 31.422 31.700 -0.000 0.000 1.006 8 P HA 0.186 4.606 4.420 -0.000 0.000 0.268 8 P C 0.578 177.878 177.300 -0.000 0.000 1.208 8 P CA 0.053 63.153 63.100 -0.000 0.000 0.777 8 P CB 0.046 31.746 31.700 -0.000 0.000 0.875 9 G N 2.098 110.898 108.800 -0.000 0.000 2.684 9 G HA2 0.379 4.339 3.960 -0.000 0.000 0.255 9 G HA3 0.379 4.339 3.960 -0.000 0.000 0.255 9 G C -2.050 172.850 174.900 -0.000 0.000 1.219 9 G CA -0.718 44.383 45.100 -0.000 0.000 0.901 9 G HN 0.454 8.744 8.290 -0.000 0.000 0.548 10 P HA 0.357 4.777 4.420 -0.000 0.000 0.277 10 P C -2.463 174.837 177.300 -0.000 0.000 1.271 10 P CA -0.998 62.102 63.100 -0.000 0.000 0.795 10 P CB -0.258 31.442 31.700 -0.000 0.000 1.101 11 P HA 0.227 4.647 4.420 -0.000 0.000 0.269 11 P C 0.496 177.796 177.300 -0.000 0.000 1.215 11 P CA -0.041 63.059 63.100 -0.000 0.000 0.780 11 P CB -0.028 31.672 31.700 -0.000 0.000 0.898 15 G N 1.783 110.583 108.800 -0.000 0.000 2.667 15 G HA2 0.559 4.519 3.960 -0.000 0.000 0.250 15 G HA3 0.559 4.519 3.960 -0.000 0.000 0.250 15 G C -2.224 172.676 174.900 -0.000 0.000 1.212 15 G CA -0.766 44.334 45.100 -0.000 0.000 0.874 15 G HN 0.509 8.799 8.290 -0.000 0.000 0.561 16 P HA 0.334 4.754 4.420 -0.000 0.000 0.274 16 P C -2.443 174.857 177.300 -0.000 0.000 1.246 16 P CA -1.008 62.092 63.100 -0.000 0.000 0.795 16 P CB -0.140 31.560 31.700 -0.000 0.000 1.006 17 P HA 0.169 4.589 4.420 -0.000 0.000 0.268 17 P C 0.609 177.909 177.300 -0.000 0.000 1.208 17 P CA 0.068 63.168 63.100 -0.000 0.000 0.777 17 P CB -0.018 31.682 31.700 -0.000 0.000 0.875 18 G N 2.021 110.821 108.800 -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 -2.074 172.826 174.900 -0.000 0.000 1.238 18 G CA -0.738 44.362 45.100 -0.000 0.000 0.934 18 G HN 0.456 8.746 8.290 -0.000 0.000 0.534 19 P HA 0.282 4.702 4.420 -0.000 0.000 0.274 19 P C -2.231 175.069 177.300 -0.000 0.000 1.246 19 P CA -0.903 62.197 63.100 -0.000 0.000 0.795 19 P CB -0.114 31.586 31.700 -0.000 0.000 1.006 20 P HA 0.135 4.555 4.420 -0.000 0.000 0.269 20 P C 0.498 177.798 177.300 -0.000 0.000 1.215 20 P CA 0.054 63.154 63.100 -0.000 0.000 0.780 20 P CB 0.180 31.880 31.700 -0.000 0.000 0.898 21 G N 2.202 111.002 108.800 -0.000 0.000 2.684 21 G HA2 0.388 4.348 3.960 -0.000 0.000 0.255 21 G HA3 0.388 4.348 3.960 -0.000 0.000 0.255 21 G C -2.028 172.872 174.900 -0.000 0.000 1.219 21 G CA -0.736 44.364 45.100 -0.000 0.000 0.901 21 G HN 0.491 8.781 8.290 -0.000 0.000 0.548 22 P HA 0.370 4.790 4.420 -0.000 0.000 0.276 22 P C -2.475 174.825 177.300 -0.000 0.000 1.261 22 P CA -1.116 61.984 63.100 -0.000 0.000 0.800 22 P CB -0.176 31.524 31.700 -0.000 0.000 1.066 23 P HA 0.199 4.619 4.420 -0.000 0.000 0.268 23 P C 0.529 177.829 177.300 -0.000 0.000 1.208 23 P CA 0.061 63.160 63.100 -0.000 0.000 0.777 23 P CB -0.017 31.683 31.700 -0.000 0.000 0.875 24 G N 2.449 111.249 108.800 -0.000 0.000 2.699 24 G HA2 0.321 4.281 3.960 -0.000 0.000 0.246 24 G HA3 0.321 4.281 3.960 -0.000 0.000 0.246 24 G C -2.058 172.842 174.900 -0.000 0.000 1.219 24 G CA -0.743 44.357 45.100 -0.000 0.000 0.866 24 G HN 0.444 8.734 8.290 -0.000 0.000 0.572 25 P HA 0.265 4.685 4.420 -0.000 0.000 0.272 25 P C -1.818 175.482 177.300 -0.000 0.000 1.230 25 P CA -0.799 62.301 63.100 -0.000 0.000 0.788 25 P CB -0.019 31.681 31.700 -0.000 0.000 0.949 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