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_B 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 0.437 4.857 4.420 -0.000 0.000 0.268 2 P C 0.547 177.847 177.300 -0.000 0.000 1.208 2 P CA 0.128 63.228 63.100 -0.000 0.000 0.777 2 P CB 0.142 31.842 31.700 -0.000 0.000 0.875 3 G N 1.722 110.522 108.800 -0.000 0.000 2.683 3 G HA2 0.388 4.348 3.960 -0.000 0.000 0.260 3 G HA3 0.388 4.348 3.960 -0.000 0.000 0.260 3 G C -2.167 172.733 174.900 -0.000 0.000 1.238 3 G CA -0.802 44.298 45.100 -0.000 0.000 0.934 3 G HN 0.506 8.796 8.290 -0.000 0.000 0.534 4 P HA 0.320 4.740 4.420 -0.000 0.000 0.274 4 P C -2.377 174.923 177.300 -0.000 0.000 1.237 4 P CA -1.025 62.075 63.100 -0.000 0.000 0.793 4 P CB -0.172 31.528 31.700 -0.000 0.000 0.977 5 P HA 0.164 4.584 4.420 -0.000 0.000 0.267 5 P C 0.616 177.916 177.300 -0.000 0.000 1.201 5 P CA 0.098 63.198 63.100 -0.000 0.000 0.775 5 P CB 0.050 31.750 31.700 -0.000 0.000 0.854 6 G N 1.711 110.511 108.800 -0.000 0.000 2.653 6 G HA2 0.408 4.368 3.960 -0.000 0.000 0.265 6 G HA3 0.408 4.368 3.960 -0.000 0.000 0.265 6 G C -2.119 172.781 174.900 -0.000 0.000 1.237 6 G CA -0.762 44.339 45.100 -0.000 0.000 0.946 6 G HN 0.455 8.745 8.290 -0.000 0.000 0.522 7 P HA 0.333 4.753 4.420 -0.000 0.000 0.274 7 P C -2.457 174.843 177.300 -0.000 0.000 1.256 7 P CA -0.951 62.149 63.100 -0.000 0.000 0.795 7 P CB -0.227 31.473 31.700 -0.000 0.000 1.038 8 P HA 0.200 4.620 4.420 -0.000 0.000 0.269 8 P C 0.569 177.869 177.300 -0.000 0.000 1.215 8 P CA -0.003 63.097 63.100 -0.000 0.000 0.780 8 P CB -0.019 31.681 31.700 -0.000 0.000 0.898 9 G N 1.896 110.696 108.800 -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 -2.037 172.863 174.900 -0.000 0.000 1.238 9 G CA -0.723 44.377 45.100 -0.000 0.000 0.934 9 G HN 0.456 8.746 8.290 -0.000 0.000 0.534 10 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 10 P C -2.451 174.849 177.300 -0.000 0.000 1.256 10 P CA -0.944 62.156 63.100 -0.000 0.000 0.795 10 P CB -0.386 31.314 31.700 -0.000 0.000 1.038 11 P HA 0.173 4.593 4.420 -0.000 0.000 0.267 11 P C 0.590 177.890 177.300 -0.000 0.000 1.200 11 P CA 0.114 63.214 63.100 -0.000 0.000 0.772 11 P CB -0.035 31.665 31.700 -0.000 0.000 0.855 16 P HA 0.491 4.911 4.420 -0.000 0.000 0.274 16 P C -2.163 175.137 177.300 -0.000 0.000 1.246 16 P CA -0.766 62.334 63.100 -0.000 0.000 0.795 16 P CB -0.109 31.591 31.700 -0.000 0.000 1.006 17 P HA 0.130 4.550 4.420 -0.000 0.000 0.271 17 P C 0.407 177.707 177.300 -0.000 0.000 1.233 17 P CA -0.153 62.947 63.100 -0.000 0.000 0.789 17 P CB 0.214 31.914 31.700 -0.000 0.000 0.951 18 G N 1.080 109.880 108.800 -0.000 0.000 2.611 18 G HA2 0.352 4.312 3.960 -0.000 0.000 0.273 18 G HA3 0.352 4.312 3.960 -0.000 0.000 0.273 18 G C -2.022 172.878 174.900 -0.000 0.000 1.305 18 G CA -0.775 44.325 45.100 -0.000 0.000 1.010 18 G HN 0.532 8.822 8.290 -0.000 0.000 0.509 19 P HA 0.307 4.727 4.420 -0.000 0.000 0.276 19 P C -2.276 175.025 177.300 -0.000 0.000 1.252 19 P CA -0.921 62.179 63.100 -0.000 0.000 0.802 19 P CB 0.281 31.981 31.700 -0.000 0.000 1.035 20 P HA 0.097 4.517 4.420 -0.000 0.000 0.269 20 P C 0.498 177.798 177.300 -0.000 0.000 1.211 20 P CA 0.148 63.248 63.100 -0.000 0.000 0.781 20 P CB -0.003 31.698 31.700 -0.000 0.000 0.877 21 G N 1.631 110.431 108.800 -0.000 0.000 2.599 21 G HA2 0.435 4.395 3.960 -0.000 0.000 0.264 21 G HA3 0.435 4.395 3.960 -0.000 0.000 0.264 21 G C -1.997 172.903 174.900 -0.000 0.000 1.200 21 G CA -0.816 44.284 45.100 -0.000 0.000 0.896 21 G HN 0.493 8.783 8.290 -0.000 0.000 0.536 22 P HA 0.320 4.740 4.420 -0.000 0.000 0.275 22 P C -2.343 174.957 177.300 -0.000 0.000 1.266 22 P CA -0.893 62.207 63.100 -0.000 0.000 0.793 22 P CB -0.182 31.518 31.700 -0.000 0.000 1.074 23 P HA 0.174 4.594 4.420 -0.000 0.000 0.270 23 P C -0.268 177.032 177.300 -0.000 0.000 1.223 23 P CA -0.019 63.081 63.100 -0.000 0.000 0.785 23 P CB 0.097 31.797 31.700 -0.000 0.000 0.923 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