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_B DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXSGPPGPP 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 0.448 4.868 4.420 -0.000 0.000 0.267 2 P C 0.538 177.838 177.300 -0.000 0.000 1.200 2 P CA 0.232 63.332 63.100 -0.000 0.000 0.772 2 P CB 0.203 31.903 31.700 -0.000 0.000 0.855 3 G N 2.383 111.183 108.800 -0.000 0.000 2.684 3 G HA2 0.357 4.317 3.960 -0.000 0.000 0.255 3 G HA3 0.357 4.317 3.960 -0.000 0.000 0.255 3 G C -2.056 172.844 174.900 -0.000 0.000 1.219 3 G CA -0.809 44.291 45.100 -0.000 0.000 0.901 3 G HN 0.482 8.772 8.290 -0.000 0.000 0.548 4 P HA 0.311 4.731 4.420 -0.000 0.000 0.274 4 P C -2.431 174.869 177.300 -0.000 0.000 1.246 4 P CA -0.959 62.141 63.100 -0.000 0.000 0.795 4 P CB -0.326 31.374 31.700 -0.000 0.000 1.006 5 P HA 0.187 4.607 4.420 -0.000 0.000 0.268 5 P C 0.573 177.873 177.300 -0.000 0.000 1.208 5 P CA 0.032 63.132 63.100 -0.000 0.000 0.777 5 P CB 0.004 31.704 31.700 -0.000 0.000 0.875 6 G N 2.108 110.908 108.800 -0.000 0.000 2.684 6 G HA2 0.353 4.313 3.960 -0.000 0.000 0.255 6 G HA3 0.353 4.313 3.960 -0.000 0.000 0.255 6 G C -2.024 172.876 174.900 -0.000 0.000 1.219 6 G CA -0.703 44.397 45.100 -0.000 0.000 0.901 6 G HN 0.466 8.756 8.290 -0.000 0.000 0.548 7 P HA 0.354 4.774 4.420 -0.000 0.000 0.276 7 P C -2.479 174.821 177.300 -0.000 0.000 1.261 7 P CA -1.011 62.089 63.100 -0.000 0.000 0.800 7 P CB -0.148 31.552 31.700 -0.000 0.000 1.066 8 P HA 0.196 4.616 4.420 -0.000 0.000 0.269 8 P C 0.570 177.870 177.300 -0.000 0.000 1.215 8 P CA 0.024 63.124 63.100 -0.000 0.000 0.780 8 P CB -0.063 31.637 31.700 -0.000 0.000 0.898 9 G N 2.252 111.052 108.800 -0.000 0.000 2.683 9 G HA2 0.353 4.313 3.960 -0.000 0.000 0.260 9 G HA3 0.353 4.313 3.960 -0.000 0.000 0.260 9 G C -2.059 172.841 174.900 -0.000 0.000 1.238 9 G CA -0.734 44.365 45.100 -0.000 0.000 0.934 9 G HN 0.468 8.758 8.290 -0.000 0.000 0.534 10 P HA 0.320 4.740 4.420 -0.000 0.000 0.274 10 P C -2.463 174.837 177.300 -0.000 0.000 1.256 10 P CA -0.967 62.133 63.100 -0.000 0.000 0.795 10 P CB -0.267 31.433 31.700 -0.000 0.000 1.038 11 P HA 0.194 4.614 4.420 -0.000 0.000 0.268 11 P C 0.568 177.868 177.300 -0.000 0.000 1.208 11 P CA 0.054 63.154 63.100 -0.000 0.000 0.777 11 P CB 0.011 31.712 31.700 -0.000 0.000 0.875 15 G N 1.128 109.928 108.800 -0.000 0.000 2.653 15 G HA2 0.628 4.588 3.960 -0.000 0.000 0.265 15 G HA3 0.628 4.588 3.960 -0.000 0.000 0.265 15 G C -2.466 172.434 174.900 -0.000 0.000 1.237 15 G CA -1.325 43.775 45.100 -0.000 0.000 0.946 15 G HN 0.704 8.994 8.290 -0.000 0.000 0.522 16 P HA 0.277 4.697 4.420 -0.000 0.000 0.274 16 P C -2.392 174.908 177.300 -0.000 0.000 1.237 16 P CA -1.004 62.096 63.100 -0.000 0.000 0.793 16 P CB -0.078 31.622 31.700 -0.000 0.000 0.977 17 P HA 0.150 4.570 4.420 -0.000 0.000 0.267 17 P C 0.683 177.983 177.300 -0.000 0.000 1.200 17 P CA 0.142 63.242 63.100 -0.000 0.000 0.772 17 P CB -0.017 31.683 31.700 -0.000 0.000 0.855 18 G N 2.693 111.493 108.800 -0.000 0.000 2.716 18 G HA2 0.334 4.294 3.960 -0.000 0.000 0.251 18 G HA3 0.334 4.294 3.960 -0.000 0.000 0.251 18 G C -2.012 172.888 174.900 -0.000 0.000 1.224 18 G CA -0.697 44.403 45.100 -0.000 0.000 0.891 18 G HN 0.477 8.767 8.290 -0.000 0.000 0.561 19 P HA 0.345 4.765 4.420 -0.000 0.000 0.276 19 P C -2.454 174.846 177.300 -0.000 0.000 1.252 19 P CA -1.074 62.026 63.100 -0.000 0.000 0.802 19 P CB -0.162 31.538 31.700 -0.000 0.000 1.035 20 P HA 0.172 4.592 4.420 -0.000 0.000 0.268 20 P C 0.615 177.915 177.300 -0.000 0.000 1.208 20 P CA 0.098 63.198 63.100 -0.000 0.000 0.777 20 P CB -0.035 31.665 31.700 -0.000 0.000 0.875 21 G N 2.316 111.116 108.800 -0.000 0.000 2.683 21 G HA2 0.330 4.290 3.960 -0.000 0.000 0.260 21 G HA3 0.330 4.290 3.960 -0.000 0.000 0.260 21 G C -2.056 172.844 174.900 -0.000 0.000 1.238 21 G CA -0.719 44.381 45.100 -0.000 0.000 0.934 21 G HN 0.455 8.745 8.290 -0.000 0.000 0.534 22 P HA 0.322 4.742 4.420 -0.000 0.000 0.274 22 P C -2.441 174.859 177.300 -0.000 0.000 1.246 22 P CA -0.998 62.102 63.100 -0.000 0.000 0.795 22 P CB -0.210 31.490 31.700 -0.000 0.000 1.006 23 P HA 0.179 4.599 4.420 -0.000 0.000 0.268 23 P C 0.533 177.833 177.300 -0.000 0.000 1.208 23 P CA 0.096 63.196 63.100 -0.000 0.000 0.777 23 P CB -0.003 31.697 31.700 -0.000 0.000 0.875 24 G N 2.365 111.165 108.800 -0.000 0.000 2.667 24 G HA2 0.371 4.331 3.960 -0.000 0.000 0.250 24 G HA3 0.371 4.331 3.960 -0.000 0.000 0.250 24 G C -2.161 172.739 174.900 -0.000 0.000 1.212 24 G CA -0.769 44.331 45.100 -0.000 0.000 0.874 24 G HN 0.430 8.720 8.290 -0.000 0.000 0.561 25 P HA 0.269 4.689 4.420 -0.000 0.000 0.274 25 P C -2.068 175.232 177.300 -0.000 0.000 1.231 25 P CA -0.906 62.194 63.100 -0.000 0.000 0.790 25 P CB 0.137 31.837 31.700 -0.000 0.000 0.951 26 P HA 0.175 4.595 4.420 -0.000 0.000 0.272 26 P C -0.023 177.277 177.300 -0.000 0.000 1.240 26 P CA -0.084 63.016 63.100 -0.000 0.000 0.791 26 P CB 0.390 32.090 31.700 -0.000 0.000 0.978 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