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 3a19_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPPGPP 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 0.438 4.858 4.420 -0.000 0.000 0.266 2 P C 0.396 177.696 177.300 -0.000 0.000 1.193 2 P CA 0.014 63.114 63.100 -0.000 0.000 0.770 2 P CB 0.342 32.042 31.700 -0.000 0.000 0.836 3 G N 2.363 111.163 108.800 -0.000 0.000 2.651 3 G HA2 0.395 4.355 3.960 -0.000 0.000 0.260 3 G HA3 0.395 4.355 3.960 -0.000 0.000 0.260 3 G C -2.097 172.803 174.900 -0.000 0.000 1.216 3 G CA -0.837 44.263 45.100 -0.000 0.000 0.913 3 G HN 0.462 8.752 8.290 -0.000 0.000 0.535 4 P HA 0.252 4.672 4.420 -0.000 0.000 0.272 4 P C -2.079 175.221 177.300 -0.000 0.000 1.240 4 P CA -0.870 62.230 63.100 -0.000 0.000 0.791 4 P CB -0.259 31.441 31.700 -0.000 0.000 0.978 5 P HA 0.110 4.530 4.420 -0.000 0.000 0.270 5 P C 0.439 177.739 177.300 -0.000 0.000 1.223 5 P CA -0.033 63.067 63.100 -0.000 0.000 0.785 5 P CB 0.253 31.953 31.700 -0.000 0.000 0.923 6 G N 1.380 110.180 108.800 -0.000 0.000 2.653 6 G HA2 0.363 4.323 3.960 -0.000 0.000 0.265 6 G HA3 0.363 4.323 3.960 -0.000 0.000 0.265 6 G C -2.034 172.866 174.900 -0.000 0.000 1.237 6 G CA -0.799 44.301 45.100 -0.000 0.000 0.946 6 G HN 0.494 8.784 8.290 -0.000 0.000 0.522 7 P HA 0.295 4.715 4.420 -0.000 0.000 0.274 7 P C -2.333 174.967 177.300 -0.000 0.000 1.246 7 P CA -0.908 62.192 63.100 -0.000 0.000 0.795 7 P CB -0.123 31.577 31.700 -0.000 0.000 1.006 8 P HA 0.193 4.613 4.420 -0.000 0.000 0.272 8 P C 0.508 177.808 177.300 -0.000 0.000 1.230 8 P CA -0.009 63.091 63.100 -0.000 0.000 0.788 8 P CB 0.073 31.773 31.700 -0.000 0.000 0.949 9 G N 1.462 110.262 108.800 -0.000 0.000 2.651 9 G HA2 0.429 4.389 3.960 -0.000 0.000 0.260 9 G HA3 0.429 4.389 3.960 -0.000 0.000 0.260 9 G C -2.037 172.863 174.900 -0.000 0.000 1.216 9 G CA -0.769 44.331 45.100 -0.000 0.000 0.913 9 G HN 0.499 8.789 8.290 -0.000 0.000 0.535 10 P HA 0.372 4.792 4.420 -0.000 0.000 0.279 10 P C -2.503 174.797 177.300 -0.000 0.000 1.276 10 P CA -1.005 62.095 63.100 -0.000 0.000 0.801 10 P CB -0.084 31.616 31.700 -0.000 0.000 1.127 11 P HA 0.189 4.609 4.420 -0.000 0.000 0.268 11 P C 0.560 177.860 177.300 -0.000 0.000 1.208 11 P CA 0.048 63.148 63.100 -0.000 0.000 0.777 11 P CB -0.078 31.622 31.700 -0.000 0.000 0.875 16 P HA 0.545 4.965 4.420 -0.000 0.000 0.273 16 P C -2.385 174.915 177.300 -0.000 0.000 1.250 16 P CA -0.718 62.382 63.100 -0.000 0.000 0.793 16 P CB -0.521 31.179 31.700 -0.000 0.000 1.011 17 P HA 0.267 4.687 4.420 -0.000 0.000 0.272 17 P C 0.355 177.655 177.300 -0.000 0.000 1.240 17 P CA -0.244 62.856 63.100 -0.000 0.000 0.791 17 P CB 0.048 31.748 31.700 -0.000 0.000 0.978 18 G N 1.002 109.802 108.800 -0.000 0.000 2.651 18 G HA2 0.408 4.368 3.960 -0.000 0.000 0.260 18 G HA3 0.408 4.368 3.960 -0.000 0.000 0.260 18 G C -2.054 172.846 174.900 -0.000 0.000 1.216 18 G CA -0.742 44.358 45.100 -0.000 0.000 0.913 18 G HN 0.471 8.761 8.290 -0.000 0.000 0.535 19 P HA 0.334 4.754 4.420 -0.000 0.000 0.275 19 P C -2.476 174.824 177.300 -0.000 0.000 1.266 19 P CA -0.983 62.117 63.100 -0.000 0.000 0.793 19 P CB -0.346 31.354 31.700 -0.000 0.000 1.074 20 P HA 0.164 4.584 4.420 -0.000 0.000 0.267 20 P C 0.558 177.858 177.300 -0.000 0.000 1.200 20 P CA 0.128 63.228 63.100 -0.000 0.000 0.772 20 P CB -0.072 31.628 31.700 -0.000 0.000 0.855 21 G N 2.343 111.143 108.800 -0.000 0.000 2.684 21 G HA2 0.347 4.307 3.960 -0.000 0.000 0.255 21 G HA3 0.347 4.307 3.960 -0.000 0.000 0.255 21 G C -2.244 172.656 174.900 -0.000 0.000 1.219 21 G CA -0.740 44.360 45.100 -0.000 0.000 0.901 21 G HN 0.371 8.661 8.290 -0.000 0.000 0.548 22 P HA 0.308 4.728 4.420 -0.000 0.000 0.274 22 P C -2.147 175.153 177.300 -0.000 0.000 1.237 22 P CA -0.904 62.196 63.100 -0.000 0.000 0.793 22 P CB -0.175 31.525 31.700 -0.000 0.000 0.977 23 P HA 0.196 4.616 4.420 -0.000 0.000 0.268 23 P C 0.471 177.771 177.300 -0.000 0.000 1.208 23 P CA -0.037 63.063 63.100 -0.000 0.000 0.777 23 P CB 0.232 31.932 31.700 -0.000 0.000 0.875 24 G N 1.665 110.465 108.800 -0.000 0.000 2.621 24 G HA2 0.411 4.371 3.960 -0.000 0.000 0.271 24 G HA3 0.411 4.371 3.960 -0.000 0.000 0.271 24 G C -2.051 172.849 174.900 -0.000 0.000 1.236 24 G CA -0.787 44.313 45.100 -0.000 0.000 0.958 24 G HN 0.476 8.766 8.290 -0.000 0.000 0.512 25 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 25 P C -2.091 175.209 177.300 -0.000 0.000 1.256 25 P CA -0.758 62.342 63.100 -0.000 0.000 0.795 25 P CB -0.373 31.327 31.700 -0.000 0.000 1.038 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726