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 2d3f_1_E 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 0.439 4.859 4.420 -0.000 0.000 0.268 2 P C 0.506 177.806 177.300 -0.000 0.000 1.208 2 P CA 0.197 63.297 63.100 -0.000 0.000 0.777 2 P CB 0.274 31.974 31.700 -0.000 0.000 0.875 3 G N 1.802 110.602 108.800 -0.000 0.000 2.616 3 G HA2 0.479 4.439 3.960 -0.000 0.000 0.268 3 G HA3 0.479 4.439 3.960 -0.000 0.000 0.268 3 G C -2.162 172.738 174.900 -0.000 0.000 1.213 3 G CA -0.842 44.258 45.100 -0.000 0.000 0.926 3 G HN 0.512 8.802 8.290 -0.000 0.000 0.523 4 P HA 0.363 4.783 4.420 -0.000 0.000 0.276 4 P C -2.502 174.798 177.300 -0.000 0.000 1.261 4 P CA -1.060 62.040 63.100 -0.000 0.000 0.800 4 P CB -0.217 31.483 31.700 -0.000 0.000 1.066 5 P HA 0.184 4.604 4.420 -0.000 0.000 0.267 5 P C 0.606 177.906 177.300 -0.000 0.000 1.200 5 P CA 0.099 63.199 63.100 -0.000 0.000 0.772 5 P CB -0.009 31.691 31.700 -0.000 0.000 0.855 6 G N 2.901 111.701 108.800 -0.000 0.000 2.716 6 G HA2 0.285 4.245 3.960 -0.000 0.000 0.251 6 G HA3 0.285 4.245 3.960 -0.000 0.000 0.251 6 G C -2.020 172.880 174.900 -0.000 0.000 1.224 6 G CA -0.709 44.391 45.100 -0.000 0.000 0.891 6 G HN 0.441 8.731 8.290 -0.000 0.000 0.561 7 P HA 0.313 4.733 4.420 -0.000 0.000 0.274 7 P C -2.411 174.889 177.300 -0.000 0.000 1.256 7 P CA -1.023 62.077 63.100 -0.000 0.000 0.795 7 P CB -0.399 31.301 31.700 -0.000 0.000 1.038 8 P HA 0.180 4.600 4.420 -0.000 0.000 0.267 8 P C 0.577 177.877 177.300 -0.000 0.000 1.200 8 P CA 0.115 63.215 63.100 -0.000 0.000 0.772 8 P CB 0.007 31.707 31.700 -0.000 0.000 0.855 9 G N 2.554 111.354 108.800 -0.000 0.000 2.684 9 G HA2 0.348 4.308 3.960 -0.000 0.000 0.255 9 G HA3 0.348 4.308 3.960 -0.000 0.000 0.255 9 G C -2.032 172.868 174.900 -0.000 0.000 1.219 9 G CA -0.725 44.375 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 0.335 4.755 4.420 -0.000 0.000 0.274 10 P C -2.451 174.849 177.300 -0.000 0.000 1.256 10 P CA -0.979 62.121 63.100 -0.000 0.000 0.795 10 P CB -0.141 31.559 31.700 -0.000 0.000 1.038 11 P HA 0.204 4.624 4.420 -0.000 0.000 0.270 11 P C 0.519 177.819 177.300 -0.000 0.000 1.223 11 P CA -0.024 63.076 63.100 -0.000 0.000 0.785 11 P CB -0.017 31.683 31.700 -0.000 0.000 0.923 12 G N 1.676 110.476 108.800 -0.000 0.000 2.684 12 G HA2 0.383 4.343 3.960 -0.000 0.000 0.255 12 G HA3 0.383 4.343 3.960 -0.000 0.000 0.255 12 G C -1.752 173.148 174.900 -0.000 0.000 1.219 12 G CA -0.673 44.427 45.100 -0.000 0.000 0.901 12 G HN 0.506 8.796 8.290 -0.000 0.000 0.548 16 P HA 0.541 4.961 4.420 -0.000 0.000 0.274 16 P C -2.473 174.827 177.300 -0.000 0.000 1.246 16 P CA -0.756 62.344 63.100 -0.000 0.000 0.795 16 P CB -0.299 31.401 31.700 -0.000 0.000 1.006 17 P HA 0.211 4.631 4.420 -0.000 0.000 0.269 17 P C 0.515 177.815 177.300 -0.000 0.000 1.215 17 P CA -0.065 63.035 63.100 -0.000 0.000 0.780 17 P CB 0.082 31.782 31.700 -0.000 0.000 0.898 18 G N 2.076 110.876 108.800 -0.000 0.000 2.684 18 G HA2 0.349 4.309 3.960 -0.000 0.000 0.255 18 G HA3 0.349 4.309 3.960 -0.000 0.000 0.255 18 G C -2.077 172.823 174.900 -0.000 0.000 1.219 18 G CA -0.736 44.364 45.100 -0.000 0.000 0.901 18 G HN 0.454 8.744 8.290 -0.000 0.000 0.548 19 P HA 0.305 4.725 4.420 -0.000 0.000 0.274 19 P C -2.417 174.883 177.300 -0.000 0.000 1.246 19 P CA -0.973 62.127 63.100 -0.000 0.000 0.795 19 P CB -0.287 31.413 31.700 -0.000 0.000 1.006 20 P HA 0.152 4.572 4.420 -0.000 0.000 0.268 20 P C 0.649 177.949 177.300 -0.000 0.000 1.208 20 P CA 0.122 63.222 63.100 -0.000 0.000 0.777 20 P CB -0.016 31.684 31.700 -0.000 0.000 0.875 21 G N 2.363 111.163 108.800 -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 -2.069 172.831 174.900 -0.000 0.000 1.238 21 G CA -0.703 44.397 45.100 -0.000 0.000 0.934 21 G HN 0.451 8.741 8.290 -0.000 0.000 0.534 22 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 22 P C -2.442 174.858 177.300 -0.000 0.000 1.252 22 P CA -1.061 62.039 63.100 -0.000 0.000 0.802 22 P CB -0.191 31.509 31.700 -0.000 0.000 1.035 23 P HA 0.198 4.618 4.420 -0.000 0.000 0.269 23 P C 0.553 177.853 177.300 -0.000 0.000 1.209 23 P CA 0.039 63.139 63.100 -0.000 0.000 0.776 23 P CB 0.022 31.722 31.700 -0.000 0.000 0.876 24 G N 2.503 111.303 108.800 -0.000 0.000 2.699 24 G HA2 0.344 4.304 3.960 -0.000 0.000 0.246 24 G HA3 0.344 4.304 3.960 -0.000 0.000 0.246 24 G C -2.062 172.838 174.900 -0.000 0.000 1.219 24 G CA -0.690 44.410 45.100 -0.000 0.000 0.866 24 G HN 0.445 8.735 8.290 -0.000 0.000 0.572 25 P HA 0.338 4.758 4.420 -0.000 0.000 0.274 25 P C -2.333 174.967 177.300 -0.000 0.000 1.246 25 P CA -1.051 62.049 63.100 -0.000 0.000 0.795 25 P CB -0.284 31.416 31.700 -0.000 0.000 1.006 26 P HA 0.244 4.664 4.420 -0.000 0.000 0.270 26 P C -0.158 177.142 177.300 -0.000 0.000 1.227 26 P CA -0.018 63.082 63.100 -0.000 0.000 0.788 26 P CB 0.106 31.806 31.700 -0.000 0.000 0.926 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