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 3a1h_1_C DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XTGPPGPPGP PGPP 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 P HA 0.639 5.059 4.420 -0.000 0.000 0.278 4 P C -2.482 174.818 177.300 -0.000 0.000 1.266 4 P CA -1.031 62.069 63.100 -0.000 0.000 0.807 4 P CB -0.446 31.254 31.700 -0.000 0.000 1.094 5 P HA 0.200 4.620 4.420 -0.000 0.000 0.267 5 P C 0.480 177.780 177.300 -0.000 0.000 1.201 5 P CA 0.009 63.109 63.100 -0.000 0.000 0.775 5 P CB 0.003 31.703 31.700 -0.000 0.000 0.854 6 G N 1.948 110.748 108.800 -0.000 0.000 2.684 6 G HA2 0.362 4.322 3.960 -0.000 0.000 0.255 6 G HA3 0.362 4.322 3.960 -0.000 0.000 0.255 6 G C -2.111 172.789 174.900 -0.000 0.000 1.219 6 G CA -0.692 44.408 45.100 -0.000 0.000 0.901 6 G HN 0.457 8.747 8.290 -0.000 0.000 0.548 7 P HA 0.361 4.781 4.420 -0.000 0.000 0.276 7 P C -2.388 174.912 177.300 -0.000 0.000 1.252 7 P CA -1.137 61.963 63.100 -0.000 0.000 0.802 7 P CB 0.016 31.716 31.700 -0.000 0.000 1.035 8 P HA 0.207 4.627 4.420 -0.000 0.000 0.270 8 P C 0.527 177.827 177.300 -0.000 0.000 1.223 8 P CA -0.015 63.085 63.100 -0.000 0.000 0.785 8 P CB 0.033 31.733 31.700 -0.000 0.000 0.923 9 G N 1.315 110.115 108.800 -0.000 0.000 2.588 9 G HA2 0.448 4.408 3.960 -0.000 0.000 0.278 9 G HA3 0.448 4.408 3.960 -0.000 0.000 0.278 9 G C -2.144 172.756 174.900 -0.000 0.000 1.307 9 G CA -0.806 44.294 45.100 -0.000 0.000 1.016 9 G HN 0.467 8.757 8.290 -0.000 0.000 0.503 10 P HA 0.341 4.761 4.420 -0.000 0.000 0.274 10 P C -2.385 174.915 177.300 -0.000 0.000 1.246 10 P CA -0.982 62.118 63.100 -0.000 0.000 0.795 10 P CB -0.269 31.431 31.700 -0.000 0.000 1.006 11 P HA 0.176 4.596 4.420 -0.000 0.000 0.269 11 P C 0.621 177.921 177.300 -0.000 0.000 1.217 11 P CA 0.023 63.123 63.100 -0.000 0.000 0.783 11 P CB 0.006 31.706 31.700 -0.000 0.000 0.898 15 G N 2.599 111.399 108.800 -0.000 0.000 2.684 15 G HA2 0.599 4.559 3.960 -0.000 0.000 0.255 15 G HA3 0.599 4.559 3.960 -0.000 0.000 0.255 15 G C -1.946 172.954 174.900 -0.000 0.000 1.219 15 G CA -0.817 44.283 45.100 -0.000 0.000 0.901 15 G HN 0.601 8.891 8.290 -0.000 0.000 0.548 16 P HA 0.248 4.668 4.420 -0.000 0.000 0.272 16 P C -2.172 175.128 177.300 -0.000 0.000 1.240 16 P CA -0.789 62.311 63.100 -0.000 0.000 0.791 16 P CB 0.086 31.786 31.700 -0.000 0.000 0.978 17 P HA 0.166 4.586 4.420 -0.000 0.000 0.274 17 P C 0.405 177.705 177.300 -0.000 0.000 1.246 17 P CA -0.071 63.029 63.100 -0.000 0.000 0.795 17 P CB 0.303 32.003 31.700 -0.000 0.000 1.006 18 G N 1.056 109.856 108.800 -0.000 0.000 2.653 18 G HA2 0.406 4.366 3.960 -0.000 0.000 0.265 18 G HA3 0.406 4.366 3.960 -0.000 0.000 0.265 18 G C -1.981 172.919 174.900 -0.000 0.000 1.237 18 G CA -0.809 44.291 45.100 -0.000 0.000 0.946 18 G HN 0.532 8.822 8.290 -0.000 0.000 0.522 19 P HA 0.312 4.732 4.420 -0.000 0.000 0.276 19 P C -2.332 174.968 177.300 -0.000 0.000 1.252 19 P CA -0.909 62.191 63.100 -0.000 0.000 0.802 19 P CB 0.093 31.793 31.700 -0.000 0.000 1.035 20 P HA 0.141 4.561 4.420 -0.000 0.000 0.269 20 P C 0.561 177.861 177.300 -0.000 0.000 1.209 20 P CA 0.072 63.172 63.100 -0.000 0.000 0.776 20 P CB 0.173 31.873 31.700 -0.000 0.000 0.876 21 G N 3.123 111.923 108.800 -0.000 0.000 2.716 21 G HA2 0.311 4.271 3.960 -0.000 0.000 0.251 21 G HA3 0.311 4.271 3.960 -0.000 0.000 0.251 21 G C -1.929 172.971 174.900 -0.000 0.000 1.224 21 G CA -0.692 44.408 45.100 -0.000 0.000 0.891 21 G HN 0.497 8.787 8.290 -0.000 0.000 0.561 22 P HA 0.359 4.779 4.420 -0.000 0.000 0.276 22 P C -2.495 174.805 177.300 -0.000 0.000 1.261 22 P CA -1.082 62.018 63.100 -0.000 0.000 0.800 22 P CB -0.215 31.485 31.700 -0.000 0.000 1.066 23 P HA 0.216 4.636 4.420 -0.000 0.000 0.269 23 P C 0.557 177.857 177.300 -0.000 0.000 1.209 23 P CA 0.009 63.109 63.100 -0.000 0.000 0.776 23 P CB -0.027 31.673 31.700 -0.000 0.000 0.876 24 G N 2.570 111.370 108.800 -0.000 0.000 2.712 24 G HA2 0.313 4.273 3.960 -0.000 0.000 0.258 24 G HA3 0.313 4.273 3.960 -0.000 0.000 0.258 24 G C -1.973 172.927 174.900 -0.000 0.000 1.241 24 G CA -0.746 44.354 45.100 -0.000 0.000 0.923 24 G HN 0.455 8.745 8.290 -0.000 0.000 0.548 25 P HA 0.271 4.691 4.420 -0.000 0.000 0.271 25 P C -1.925 175.375 177.300 -0.000 0.000 1.233 25 P CA -0.638 62.462 63.100 -0.000 0.000 0.789 25 P CB -0.076 31.625 31.700 -0.000 0.000 0.951 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