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 3a08_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XXGPPGPPGP PGP 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 0.512 4.932 4.420 -0.000 0.000 0.274 4 P C -2.292 175.008 177.300 -0.000 0.000 1.256 4 P CA -0.830 62.270 63.100 -0.000 0.000 0.795 4 P CB -0.139 31.561 31.700 -0.000 0.000 1.038 5 P HA 0.156 4.576 4.420 -0.000 0.000 0.269 5 P C 0.409 177.709 177.300 -0.000 0.000 1.209 5 P CA -0.049 63.051 63.100 -0.000 0.000 0.776 5 P CB 0.184 31.884 31.700 -0.000 0.000 0.876 6 G N 2.640 111.440 108.800 -0.000 0.000 2.699 6 G HA2 0.322 4.282 3.960 -0.000 0.000 0.246 6 G HA3 0.322 4.282 3.960 -0.000 0.000 0.246 6 G C -1.933 172.967 174.900 -0.000 0.000 1.219 6 G CA -0.699 44.401 45.100 -0.000 0.000 0.866 6 G HN 0.503 8.793 8.290 -0.000 0.000 0.572 7 P HA 0.343 4.763 4.420 -0.000 0.000 0.276 7 P C -2.477 174.823 177.300 -0.000 0.000 1.261 7 P CA -1.061 62.038 63.100 -0.000 0.000 0.800 7 P CB -0.151 31.549 31.700 -0.000 0.000 1.066 8 P HA 0.192 4.612 4.420 -0.000 0.000 0.268 8 P C 0.527 177.827 177.300 -0.000 0.000 1.208 8 P CA 0.054 63.154 63.100 -0.000 0.000 0.777 8 P CB -0.032 31.668 31.700 -0.000 0.000 0.875 9 G N 2.257 111.057 108.800 -0.000 0.000 2.699 9 G HA2 0.345 4.305 3.960 -0.000 0.000 0.246 9 G HA3 0.345 4.305 3.960 -0.000 0.000 0.246 9 G C -2.047 172.853 174.900 -0.000 0.000 1.219 9 G CA -0.681 44.419 45.100 -0.000 0.000 0.866 9 G HN 0.429 8.719 8.290 -0.000 0.000 0.572 10 P HA 0.357 4.777 4.420 -0.000 0.000 0.276 10 P C -2.420 174.880 177.300 -0.000 0.000 1.261 10 P CA -1.129 61.971 63.100 -0.000 0.000 0.800 10 P CB -0.410 31.290 31.700 -0.000 0.000 1.066 11 P HA 0.208 4.628 4.420 -0.000 0.000 0.268 11 P C 0.534 177.834 177.300 -0.000 0.000 1.208 11 P CA 0.043 63.143 63.100 -0.000 0.000 0.777 11 P CB 0.001 31.701 31.700 -0.000 0.000 0.875 16 P HA 0.631 5.051 4.420 -0.000 0.000 0.277 16 P C -2.549 174.751 177.300 -0.000 0.000 1.271 16 P CA -0.912 62.188 63.100 -0.000 0.000 0.795 16 P CB -0.458 31.242 31.700 -0.000 0.000 1.101 17 P HA 0.240 4.660 4.420 -0.000 0.000 0.269 17 P C 0.430 177.730 177.300 -0.000 0.000 1.215 17 P CA -0.070 63.030 63.100 -0.000 0.000 0.780 17 P CB 0.054 31.754 31.700 -0.000 0.000 0.898 18 G N 2.168 110.968 108.800 -0.000 0.000 2.683 18 G HA2 0.362 4.322 3.960 -0.000 0.000 0.260 18 G HA3 0.362 4.322 3.960 -0.000 0.000 0.260 18 G C -2.110 172.790 174.900 -0.000 0.000 1.238 18 G CA -0.742 44.358 45.100 -0.000 0.000 0.934 18 G HN 0.449 8.739 8.290 -0.000 0.000 0.534 19 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 19 P C -2.435 174.865 177.300 -0.000 0.000 1.246 19 P CA -0.979 62.121 63.100 -0.000 0.000 0.795 19 P CB -0.120 31.580 31.700 -0.000 0.000 1.006 20 P HA 0.184 4.604 4.420 -0.000 0.000 0.269 20 P C 0.595 177.895 177.300 -0.000 0.000 1.217 20 P CA 0.022 63.122 63.100 -0.000 0.000 0.783 20 P CB -0.027 31.673 31.700 -0.000 0.000 0.898 21 G N 1.839 110.639 108.800 -0.000 0.000 2.716 21 G HA2 0.339 4.299 3.960 -0.000 0.000 0.251 21 G HA3 0.339 4.299 3.960 -0.000 0.000 0.251 21 G C -2.083 172.817 174.900 -0.000 0.000 1.224 21 G CA -0.693 44.407 45.100 -0.000 0.000 0.891 21 G HN 0.426 8.716 8.290 -0.000 0.000 0.561 22 P HA 0.312 4.732 4.420 -0.000 0.000 0.274 22 P C -2.339 174.961 177.300 -0.000 0.000 1.246 22 P CA -1.050 62.050 63.100 -0.000 0.000 0.795 22 P CB -0.535 31.165 31.700 -0.000 0.000 1.006 23 P HA 0.138 4.558 4.420 -0.000 0.000 0.266 23 P C 0.556 177.856 177.300 -0.000 0.000 1.193 23 P CA 0.201 63.301 63.100 -0.000 0.000 0.770 23 P CB -0.043 31.657 31.700 -0.000 0.000 0.836 24 G N 2.978 111.778 108.800 -0.000 0.000 2.647 24 G HA2 0.232 4.192 3.960 -0.000 0.000 0.234 24 G HA3 0.232 4.192 3.960 -0.000 0.000 0.234 24 G C -1.562 173.338 174.900 -0.000 0.000 1.252 24 G CA -0.737 44.363 45.100 -0.000 0.000 0.846 24 G HN 0.488 8.778 8.290 -0.000 0.000 0.589 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.726