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 3a0a_1_C DATA FIRST_RESID 4 DATA SEQUENCE PPGPPGPPGX PGPPGPPGPP 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 P HA 0.502 4.922 4.420 -0.000 0.000 0.269 5 P C 0.653 177.953 177.300 -0.000 0.000 1.215 5 P CA 0.048 63.148 63.100 -0.000 0.000 0.780 5 P CB 0.443 32.143 31.700 -0.000 0.000 0.898 6 G N 1.647 110.447 108.800 -0.000 0.000 2.611 6 G HA2 0.374 4.334 3.960 -0.000 0.000 0.273 6 G HA3 0.374 4.334 3.960 -0.000 0.000 0.273 6 G C -2.158 172.742 174.900 -0.000 0.000 1.305 6 G CA -0.785 44.315 45.100 -0.000 0.000 1.010 6 G HN 0.504 8.794 8.290 -0.000 0.000 0.509 7 P HA 0.342 4.762 4.420 -0.000 0.000 0.276 7 P C -2.497 174.803 177.300 -0.000 0.000 1.252 7 P CA -1.000 62.100 63.100 -0.000 0.000 0.802 7 P CB 0.148 31.848 31.700 -0.000 0.000 1.035 8 P HA 0.199 4.619 4.420 -0.000 0.000 0.269 8 P C 0.551 177.851 177.300 -0.000 0.000 1.215 8 P CA 0.040 63.140 63.100 -0.000 0.000 0.780 8 P CB -0.014 31.686 31.700 -0.000 0.000 0.898 9 G N 2.131 110.931 108.800 -0.000 0.000 2.684 9 G HA2 0.374 4.334 3.960 -0.000 0.000 0.255 9 G HA3 0.374 4.334 3.960 -0.000 0.000 0.255 9 G C -2.063 172.837 174.900 -0.000 0.000 1.219 9 G CA -0.750 44.350 45.100 -0.000 0.000 0.901 9 G HN 0.455 8.745 8.290 -0.000 0.000 0.548 10 P HA 0.302 4.722 4.420 -0.000 0.000 0.274 10 P C -2.417 174.883 177.300 -0.000 0.000 1.246 10 P CA -0.962 62.138 63.100 -0.000 0.000 0.795 10 P CB -0.356 31.344 31.700 -0.000 0.000 1.006 11 P HA 0.109 4.529 4.420 -0.000 0.000 0.266 11 P C 0.648 177.948 177.300 -0.000 0.000 1.186 11 P CA 0.279 63.379 63.100 -0.000 0.000 0.767 11 P CB -0.034 31.666 31.700 -0.000 0.000 0.820 15 G N 1.408 110.208 108.800 -0.000 0.000 2.653 15 G HA2 0.552 4.511 3.960 -0.000 0.000 0.265 15 G HA3 0.552 4.511 3.960 -0.000 0.000 0.265 15 G C -2.084 172.816 174.900 -0.000 0.000 1.237 15 G CA -0.693 44.407 45.100 -0.000 0.000 0.946 15 G HN 0.529 8.819 8.290 -0.000 0.000 0.522 16 P HA 0.358 4.778 4.420 -0.000 0.000 0.276 16 P C -2.450 174.850 177.300 -0.000 0.000 1.252 16 P CA -1.063 62.036 63.100 -0.000 0.000 0.802 16 P CB -0.225 31.475 31.700 -0.000 0.000 1.035 17 P HA 0.195 4.615 4.420 -0.000 0.000 0.268 17 P C 0.572 177.872 177.300 -0.000 0.000 1.208 17 P CA 0.054 63.154 63.100 -0.000 0.000 0.777 17 P CB 0.007 31.707 31.700 -0.000 0.000 0.875 18 G N 2.052 110.852 108.800 -0.000 0.000 2.683 18 G HA2 0.355 4.314 3.960 -0.000 0.000 0.260 18 G HA3 0.355 4.314 3.960 -0.000 0.000 0.260 18 G C -2.083 172.817 174.900 -0.000 0.000 1.238 18 G CA -0.719 44.381 45.100 -0.000 0.000 0.934 18 G HN 0.448 8.738 8.290 -0.000 0.000 0.534 19 P HA 0.330 4.750 4.420 -0.000 0.000 0.276 19 P C -2.441 174.859 177.300 -0.000 0.000 1.252 19 P CA -1.021 62.079 63.100 -0.000 0.000 0.802 19 P CB -0.210 31.491 31.700 -0.000 0.000 1.035 20 P HA 0.153 4.573 4.420 -0.000 0.000 0.266 20 P C 0.598 177.898 177.300 -0.000 0.000 1.193 20 P CA 0.181 63.281 63.100 -0.000 0.000 0.770 20 P CB -0.013 31.687 31.700 -0.000 0.000 0.836 21 G N 2.335 111.135 108.800 -0.000 0.000 2.653 21 G HA2 0.389 4.349 3.960 -0.000 0.000 0.265 21 G HA3 0.389 4.349 3.960 -0.000 0.000 0.265 21 G C -2.125 172.775 174.900 -0.000 0.000 1.237 21 G CA -0.756 44.344 45.100 -0.000 0.000 0.946 21 G HN 0.438 8.728 8.290 -0.000 0.000 0.522 22 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 22 P C -2.449 174.851 177.300 -0.000 0.000 1.256 22 P CA -1.000 62.100 63.100 -0.000 0.000 0.795 22 P CB -0.323 31.377 31.700 -0.000 0.000 1.038 23 P HA 0.152 4.572 4.420 -0.000 0.000 0.267 23 P C 0.613 177.913 177.300 -0.000 0.000 1.200 23 P CA 0.166 63.267 63.100 -0.000 0.000 0.772 23 P CB -0.014 31.686 31.700 -0.000 0.000 0.855 24 G N 2.410 111.210 108.800 -0.000 0.000 2.653 24 G HA2 0.380 4.340 3.960 -0.000 0.000 0.265 24 G HA3 0.380 4.340 3.960 -0.000 0.000 0.265 24 G C -2.132 172.768 174.900 -0.000 0.000 1.237 24 G CA -0.763 44.337 45.100 -0.000 0.000 0.946 24 G HN 0.448 8.738 8.290 -0.000 0.000 0.522 25 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 25 P C -2.381 174.919 177.300 -0.000 0.000 1.237 25 P CA -0.938 62.163 63.100 -0.000 0.000 0.793 25 P CB -0.093 31.607 31.700 -0.000 0.000 0.977 26 P HA 0.183 4.603 4.420 -0.000 0.000 0.270 26 P C 0.181 177.481 177.300 -0.000 0.000 1.223 26 P CA -0.040 63.060 63.100 -0.000 0.000 0.785 26 P CB 0.091 31.791 31.700 -0.000 0.000 0.923 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