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 3a08_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPP 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 0.451 4.871 4.420 -0.000 0.000 0.269 2 P C 0.454 177.754 177.300 -0.000 0.000 1.217 2 P CA 0.103 63.203 63.100 -0.000 0.000 0.783 2 P CB 0.063 31.762 31.700 -0.000 0.000 0.898 3 G N 1.246 110.046 108.800 -0.000 0.000 2.588 3 G HA2 0.449 4.409 3.960 -0.000 0.000 0.278 3 G HA3 0.449 4.409 3.960 -0.000 0.000 0.278 3 G C -2.166 172.734 174.900 -0.000 0.000 1.307 3 G CA -0.849 44.251 45.100 -0.000 0.000 1.016 3 G HN 0.521 8.811 8.290 -0.000 0.000 0.503 4 P HA 0.311 4.731 4.420 -0.000 0.000 0.272 4 P C -2.438 174.862 177.300 -0.000 0.000 1.240 4 P CA -0.873 62.227 63.100 -0.000 0.000 0.791 4 P CB -0.249 31.451 31.700 -0.000 0.000 0.978 5 P HA 0.207 4.627 4.420 -0.000 0.000 0.269 5 P C 0.553 177.853 177.300 -0.000 0.000 1.215 5 P CA -0.008 63.092 63.100 -0.000 0.000 0.780 5 P CB 0.063 31.763 31.700 -0.000 0.000 0.898 6 G N 1.992 110.792 108.800 -0.000 0.000 2.684 6 G HA2 0.355 4.315 3.960 -0.000 0.000 0.255 6 G HA3 0.355 4.315 3.960 -0.000 0.000 0.255 6 G C -2.054 172.846 174.900 -0.000 0.000 1.219 6 G CA -0.710 44.390 45.100 -0.000 0.000 0.901 6 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 7 P HA 0.327 4.747 4.420 -0.000 0.000 0.274 7 P C -2.454 174.846 177.300 -0.000 0.000 1.256 7 P CA -1.007 62.093 63.100 -0.000 0.000 0.795 7 P CB -0.301 31.399 31.700 -0.000 0.000 1.038 8 P HA 0.182 4.602 4.420 -0.000 0.000 0.268 8 P C 0.585 177.885 177.300 -0.000 0.000 1.208 8 P CA 0.060 63.160 63.100 -0.000 0.000 0.777 8 P CB -0.008 31.692 31.700 -0.000 0.000 0.875 9 G N 2.305 111.105 108.800 -0.000 0.000 2.683 9 G HA2 0.329 4.289 3.960 -0.000 0.000 0.260 9 G HA3 0.329 4.289 3.960 -0.000 0.000 0.260 9 G C -2.049 172.851 174.900 -0.000 0.000 1.238 9 G CA -0.707 44.393 45.100 -0.000 0.000 0.934 9 G HN 0.447 8.737 8.290 -0.000 0.000 0.534 10 P HA 0.328 4.748 4.420 -0.000 0.000 0.274 10 P C -2.462 174.838 177.300 -0.000 0.000 1.256 10 P CA -1.004 62.096 63.100 -0.000 0.000 0.795 10 P CB -0.321 31.379 31.700 -0.000 0.000 1.038 11 P HA 0.193 4.613 4.420 -0.000 0.000 0.269 11 P C 0.588 177.888 177.300 -0.000 0.000 1.209 11 P CA 0.044 63.144 63.100 -0.000 0.000 0.776 11 P CB -0.015 31.686 31.700 -0.000 0.000 0.876 16 P HA 0.545 4.965 4.420 -0.000 0.000 0.274 16 P C -2.513 174.787 177.300 -0.000 0.000 1.246 16 P CA -0.769 62.331 63.100 -0.000 0.000 0.795 16 P CB -0.361 31.339 31.700 -0.000 0.000 1.006 17 P HA 0.169 4.589 4.420 -0.000 0.000 0.266 17 P C 0.582 177.882 177.300 -0.000 0.000 1.193 17 P CA 0.134 63.234 63.100 -0.000 0.000 0.770 17 P CB 0.070 31.770 31.700 -0.000 0.000 0.836 18 G N 2.961 111.761 108.800 -0.000 0.000 2.716 18 G HA2 0.313 4.273 3.960 -0.000 0.000 0.251 18 G HA3 0.313 4.273 3.960 -0.000 0.000 0.251 18 G C -2.037 172.863 174.900 -0.000 0.000 1.224 18 G CA -0.693 44.407 45.100 -0.000 0.000 0.891 18 G HN 0.440 8.730 8.290 -0.000 0.000 0.561 19 P HA 0.354 4.774 4.420 -0.000 0.000 0.276 19 P C -2.458 174.842 177.300 -0.000 0.000 1.261 19 P CA -1.109 61.991 63.100 -0.000 0.000 0.800 19 P CB -0.266 31.434 31.700 -0.000 0.000 1.066 20 P HA 0.183 4.603 4.420 -0.000 0.000 0.267 20 P C 0.567 177.867 177.300 -0.000 0.000 1.200 20 P CA 0.098 63.198 63.100 -0.000 0.000 0.772 20 P CB -0.048 31.652 31.700 -0.000 0.000 0.855 21 G N 2.461 111.261 108.800 -0.000 0.000 2.684 21 G HA2 0.358 4.318 3.960 -0.000 0.000 0.255 21 G HA3 0.358 4.318 3.960 -0.000 0.000 0.255 21 G C -2.089 172.811 174.900 -0.000 0.000 1.219 21 G CA -0.733 44.367 45.100 -0.000 0.000 0.901 21 G HN 0.417 8.707 8.290 -0.000 0.000 0.548 22 P HA 0.326 4.746 4.420 -0.000 0.000 0.272 22 P C -1.936 175.364 177.300 -0.000 0.000 1.240 22 P CA -0.925 62.175 63.100 -0.000 0.000 0.791 22 P CB -0.489 31.210 31.700 -0.000 0.000 0.978 23 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 23 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 23 P CB 0.000 31.700 31.700 -0.000 0.000 0.726