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 2d3h_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPPG 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 0.266 2 P C 0.513 177.813 177.300 -0.000 0.000 1.193 2 P CA 0.211 63.311 63.100 -0.000 0.000 0.770 2 P CB 0.046 31.746 31.700 -0.000 0.000 0.836 3 G N 2.090 110.890 108.800 -0.000 0.000 2.683 3 G HA2 0.377 4.337 3.960 -0.000 0.000 0.260 3 G HA3 0.377 4.337 3.960 -0.000 0.000 0.260 3 G C -2.100 172.800 174.900 -0.000 0.000 1.238 3 G CA -0.799 44.301 45.100 -0.000 0.000 0.934 3 G HN 0.495 8.785 8.290 -0.000 0.000 0.534 4 P HA 0.330 4.750 4.420 -0.000 0.000 0.274 4 P C -2.443 174.857 177.300 -0.000 0.000 1.246 4 P CA -1.015 62.085 63.100 -0.000 0.000 0.795 4 P CB -0.303 31.397 31.700 -0.000 0.000 1.006 5 P HA 0.186 4.606 4.420 -0.000 0.000 0.268 5 P C 0.555 177.855 177.300 -0.000 0.000 1.208 5 P CA 0.056 63.156 63.100 -0.000 0.000 0.777 5 P CB 0.001 31.701 31.700 -0.000 0.000 0.875 6 G N 2.068 110.868 108.800 -0.000 0.000 2.684 6 G HA2 0.372 4.332 3.960 -0.000 0.000 0.255 6 G HA3 0.372 4.332 3.960 -0.000 0.000 0.255 6 G C -2.126 172.774 174.900 -0.000 0.000 1.219 6 G CA -0.729 44.371 45.100 -0.000 0.000 0.901 6 G HN 0.415 8.705 8.290 -0.000 0.000 0.548 7 P HA 0.314 4.734 4.420 -0.000 0.000 0.272 7 P C -2.357 174.943 177.300 -0.000 0.000 1.240 7 P CA -1.033 62.067 63.100 -0.000 0.000 0.791 7 P CB -0.483 31.217 31.700 -0.000 0.000 0.978 8 P HA 0.203 4.623 4.420 -0.000 0.000 0.268 8 P C 0.541 177.841 177.300 -0.000 0.000 1.208 8 P CA 0.030 63.130 63.100 -0.000 0.000 0.777 8 P CB 0.098 31.798 31.700 -0.000 0.000 0.875 9 G N 2.135 110.936 108.800 -0.000 0.000 2.653 9 G HA2 0.380 4.340 3.960 -0.000 0.000 0.265 9 G HA3 0.380 4.340 3.960 -0.000 0.000 0.265 9 G C -2.101 172.799 174.900 -0.000 0.000 1.237 9 G CA -0.777 44.323 45.100 -0.000 0.000 0.946 9 G HN 0.450 8.740 8.290 -0.000 0.000 0.522 10 P HA 0.300 4.720 4.420 -0.000 0.000 0.274 10 P C -2.393 174.907 177.300 -0.000 0.000 1.246 10 P CA -0.894 62.206 63.100 -0.000 0.000 0.795 10 P CB -0.307 31.393 31.700 -0.000 0.000 1.006 11 P HA 0.192 4.612 4.420 -0.000 0.000 0.269 11 P C 0.620 177.920 177.300 -0.000 0.000 1.209 11 P CA 0.012 63.112 63.100 -0.000 0.000 0.776 11 P CB 0.028 31.727 31.700 -0.000 0.000 0.876 16 P HA 0.578 4.998 4.420 -0.000 0.000 0.274 16 P C -2.506 174.794 177.300 -0.000 0.000 1.246 16 P CA -0.795 62.305 63.100 -0.000 0.000 0.795 16 P CB -0.333 31.367 31.700 -0.000 0.000 1.006 17 P HA 0.240 4.660 4.420 -0.000 0.000 0.269 17 P C 0.440 177.740 177.300 -0.000 0.000 1.215 17 P CA -0.091 63.009 63.100 -0.000 0.000 0.780 17 P CB 0.098 31.798 31.700 -0.000 0.000 0.898 18 G N 2.240 111.040 108.800 -0.000 0.000 2.684 18 G HA2 0.376 4.336 3.960 -0.000 0.000 0.255 18 G HA3 0.376 4.336 3.960 -0.000 0.000 0.255 18 G C -2.071 172.829 174.900 -0.000 0.000 1.219 18 G CA -0.740 44.359 45.100 -0.000 0.000 0.901 18 G HN 0.450 8.740 8.290 -0.000 0.000 0.548 19 P HA 0.335 4.755 4.420 -0.000 0.000 0.274 19 P C -2.404 174.896 177.300 -0.000 0.000 1.256 19 P CA -0.990 62.110 63.100 -0.000 0.000 0.795 19 P CB -0.170 31.530 31.700 -0.000 0.000 1.038 20 P HA 0.228 4.648 4.420 -0.000 0.000 0.272 20 P C 0.532 177.832 177.300 -0.000 0.000 1.223 20 P CA -0.057 63.043 63.100 -0.000 0.000 0.784 20 P CB 0.071 31.771 31.700 -0.000 0.000 0.923 21 G N 2.077 110.877 108.800 -0.000 0.000 2.683 21 G HA2 0.366 4.326 3.960 -0.000 0.000 0.260 21 G HA3 0.366 4.326 3.960 -0.000 0.000 0.260 21 G C -2.048 172.852 174.900 -0.000 0.000 1.238 21 G CA -0.726 44.374 45.100 -0.000 0.000 0.934 21 G HN 0.480 8.770 8.290 -0.000 0.000 0.534 22 P HA 0.339 4.760 4.420 -0.000 0.000 0.276 22 P C -2.373 174.927 177.300 -0.000 0.000 1.252 22 P CA -0.981 62.119 63.100 -0.000 0.000 0.802 22 P CB -0.175 31.525 31.700 -0.000 0.000 1.035 23 P HA 0.162 4.582 4.420 -0.000 0.000 0.270 23 P C 0.107 177.407 177.300 -0.000 0.000 1.227 23 P CA -0.050 63.050 63.100 -0.000 0.000 0.788 23 P CB -0.059 31.641 31.700 -0.000 0.000 0.926 24 G N 0.000 108.800 108.800 -0.000 0.000 5.446 24 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 G HN 0.000 8.290 8.290 -0.000 0.000 0.925