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 2d3f_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP 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 0.441 4.861 4.420 -0.000 0.000 0.269 2 P C 0.430 177.730 177.300 -0.000 0.000 1.215 2 P CA 0.151 63.251 63.100 -0.000 0.000 0.780 2 P CB 0.295 31.995 31.700 -0.000 0.000 0.898 3 G N 1.638 110.438 108.800 -0.000 0.000 2.616 3 G HA2 0.453 4.413 3.960 -0.000 0.000 0.268 3 G HA3 0.453 4.413 3.960 -0.000 0.000 0.268 3 G C -2.112 172.788 174.900 -0.000 0.000 1.213 3 G CA -0.846 44.254 45.100 -0.000 0.000 0.926 3 G HN 0.539 8.829 8.290 -0.000 0.000 0.523 4 P HA 0.334 4.754 4.420 -0.000 0.000 0.274 4 P C -2.455 174.845 177.300 -0.000 0.000 1.246 4 P CA -0.983 62.117 63.100 -0.000 0.000 0.795 4 P CB -0.223 31.477 31.700 -0.000 0.000 1.006 5 P HA 0.182 4.602 4.420 -0.000 0.000 0.267 5 P C 0.590 177.890 177.300 -0.000 0.000 1.200 5 P CA 0.075 63.175 63.100 -0.000 0.000 0.772 5 P CB -0.006 31.694 31.700 -0.000 0.000 0.855 6 G N 2.354 111.154 108.800 -0.000 0.000 2.684 6 G HA2 0.354 4.314 3.960 -0.000 0.000 0.255 6 G HA3 0.354 4.314 3.960 -0.000 0.000 0.255 6 G C -2.090 172.810 174.900 -0.000 0.000 1.219 6 G CA -0.701 44.399 45.100 -0.000 0.000 0.901 6 G HN 0.420 8.710 8.290 -0.000 0.000 0.548 7 P HA 0.344 4.764 4.420 -0.000 0.000 0.274 7 P C -2.366 174.934 177.300 -0.000 0.000 1.256 7 P CA -1.103 61.998 63.100 -0.000 0.000 0.795 7 P CB -0.447 31.253 31.700 -0.000 0.000 1.038 8 P HA 0.206 4.626 4.420 -0.000 0.000 0.268 8 P C 0.509 177.809 177.300 -0.000 0.000 1.208 8 P CA 0.045 63.145 63.100 -0.000 0.000 0.777 8 P CB 0.060 31.761 31.700 -0.000 0.000 0.875 9 G N 2.087 110.887 108.800 -0.000 0.000 2.653 9 G HA2 0.383 4.343 3.960 -0.000 0.000 0.265 9 G HA3 0.383 4.343 3.960 -0.000 0.000 0.265 9 G C -2.091 172.809 174.900 -0.000 0.000 1.237 9 G CA -0.762 44.338 45.100 -0.000 0.000 0.946 9 G HN 0.452 8.742 8.290 -0.000 0.000 0.522 10 P HA 0.320 4.740 4.420 -0.000 0.000 0.274 10 P C -2.450 174.850 177.300 -0.000 0.000 1.246 10 P CA -0.928 62.172 63.100 -0.000 0.000 0.795 10 P CB -0.150 31.550 31.700 -0.000 0.000 1.006 11 P HA 0.208 4.628 4.420 -0.000 0.000 0.269 11 P C 0.520 177.820 177.300 -0.000 0.000 1.215 11 P CA -0.016 63.084 63.100 -0.000 0.000 0.780 11 P CB 0.023 31.723 31.700 -0.000 0.000 0.898 12 G N 1.860 110.660 108.800 -0.000 0.000 2.684 12 G HA2 0.394 4.354 3.960 -0.000 0.000 0.255 12 G HA3 0.394 4.354 3.960 -0.000 0.000 0.255 12 G C -1.814 173.086 174.900 -0.000 0.000 1.219 12 G CA -0.684 44.416 45.100 -0.000 0.000 0.901 12 G HN 0.491 8.781 8.290 -0.000 0.000 0.548 16 P HA 0.539 4.959 4.420 -0.000 0.000 0.274 16 P C -2.467 174.833 177.300 -0.000 0.000 1.246 16 P CA -0.771 62.329 63.100 -0.000 0.000 0.795 16 P CB -0.319 31.381 31.700 -0.000 0.000 1.006 17 P HA 0.233 4.653 4.420 -0.000 0.000 0.269 17 P C 0.489 177.789 177.300 -0.000 0.000 1.215 17 P CA -0.131 62.969 63.100 -0.000 0.000 0.780 17 P CB 0.129 31.829 31.700 -0.000 0.000 0.898 18 G N 2.127 110.927 108.800 -0.000 0.000 2.716 18 G HA2 0.321 4.281 3.960 -0.000 0.000 0.251 18 G HA3 0.321 4.281 3.960 -0.000 0.000 0.251 18 G C -2.049 172.851 174.900 -0.000 0.000 1.224 18 G CA -0.696 44.404 45.100 -0.000 0.000 0.891 18 G HN 0.451 8.741 8.290 -0.000 0.000 0.561 19 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 19 P C -2.395 174.905 177.300 -0.000 0.000 1.246 19 P CA -1.019 62.081 63.100 -0.000 0.000 0.795 19 P CB -0.302 31.398 31.700 -0.000 0.000 1.006 20 P HA 0.203 4.623 4.420 -0.000 0.000 0.268 20 P C 0.523 177.823 177.300 -0.000 0.000 1.208 20 P CA 0.053 63.154 63.100 -0.000 0.000 0.777 20 P CB 0.047 31.747 31.700 -0.000 0.000 0.875 21 G N 1.849 110.649 108.800 -0.000 0.000 2.621 21 G HA2 0.420 4.380 3.960 -0.000 0.000 0.271 21 G HA3 0.420 4.380 3.960 -0.000 0.000 0.271 21 G C -2.117 172.783 174.900 -0.000 0.000 1.236 21 G CA -0.795 44.305 45.100 -0.000 0.000 0.958 21 G HN 0.456 8.746 8.290 -0.000 0.000 0.512 22 P HA 0.303 4.723 4.420 -0.000 0.000 0.274 22 P C -2.282 175.018 177.300 -0.000 0.000 1.237 22 P CA -0.858 62.242 63.100 -0.000 0.000 0.793 22 P CB 0.147 31.847 31.700 -0.000 0.000 0.977 23 P HA 0.177 4.597 4.420 -0.000 0.000 0.272 23 P C 0.488 177.788 177.300 -0.000 0.000 1.230 23 P CA -0.038 63.062 63.100 -0.000 0.000 0.788 23 P CB 0.185 31.885 31.700 -0.000 0.000 0.949 24 G N 1.867 110.667 108.800 -0.000 0.000 2.716 24 G HA2 0.351 4.311 3.960 -0.000 0.000 0.251 24 G HA3 0.351 4.311 3.960 -0.000 0.000 0.251 24 G C -1.926 172.974 174.900 -0.000 0.000 1.224 24 G CA -0.678 44.422 45.100 -0.000 0.000 0.891 24 G HN 0.487 8.777 8.290 -0.000 0.000 0.561 25 P HA 0.403 4.823 4.420 -0.000 0.000 0.289 25 P C -2.135 175.165 177.300 -0.000 0.000 1.299 25 P CA -0.833 62.267 63.100 -0.000 0.000 0.766 25 P CB -0.196 31.504 31.700 -0.000 0.000 1.226 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