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_E 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 0.442 4.862 4.420 -0.000 0.000 0.267 2 P C 0.562 177.862 177.300 -0.000 0.000 1.200 2 P CA -0.035 63.065 63.100 -0.000 0.000 0.772 2 P CB 0.420 32.120 31.700 -0.000 0.000 0.855 3 G N 2.180 110.980 108.800 -0.000 0.000 2.683 3 G HA2 0.382 4.342 3.960 -0.000 0.000 0.260 3 G HA3 0.382 4.342 3.960 -0.000 0.000 0.260 3 G C -2.177 172.723 174.900 -0.000 0.000 1.238 3 G CA -0.784 44.316 45.100 -0.000 0.000 0.934 3 G HN 0.422 8.712 8.290 -0.000 0.000 0.534 4 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 4 P C -2.312 174.988 177.300 -0.000 0.000 1.261 4 P CA -1.140 61.960 63.100 -0.000 0.000 0.800 4 P CB -0.420 31.280 31.700 -0.000 0.000 1.066 5 P HA 0.207 4.627 4.420 -0.000 0.000 0.268 5 P C 0.502 177.802 177.300 -0.000 0.000 1.208 5 P CA 0.030 63.130 63.100 -0.000 0.000 0.777 5 P CB 0.105 31.805 31.700 -0.000 0.000 0.875 6 G N 2.080 110.880 108.800 -0.000 0.000 2.611 6 G HA2 0.422 4.382 3.960 -0.000 0.000 0.273 6 G HA3 0.422 4.382 3.960 -0.000 0.000 0.273 6 G C -2.106 172.794 174.900 -0.000 0.000 1.305 6 G CA -0.727 44.373 45.100 -0.000 0.000 1.010 6 G HN 0.472 8.762 8.290 -0.000 0.000 0.509 7 P HA 0.407 4.827 4.420 -0.000 0.000 0.278 7 P C -2.531 174.769 177.300 -0.000 0.000 1.266 7 P CA -1.062 62.038 63.100 -0.000 0.000 0.807 7 P CB 0.060 31.760 31.700 -0.000 0.000 1.094 8 P HA 0.273 4.693 4.420 -0.000 0.000 0.269 8 P C 0.428 177.728 177.300 -0.000 0.000 1.215 8 P CA -0.067 63.033 63.100 -0.000 0.000 0.780 8 P CB 0.035 31.735 31.700 -0.000 0.000 0.898 9 G N 1.709 110.509 108.800 -0.000 0.000 2.563 9 G HA2 0.443 4.403 3.960 -0.000 0.000 0.283 9 G HA3 0.443 4.403 3.960 -0.000 0.000 0.283 9 G C -2.201 172.699 174.900 -0.000 0.000 1.309 9 G CA -0.871 44.229 45.100 -0.000 0.000 1.022 9 G HN 0.417 8.707 8.290 -0.000 0.000 0.501 10 P HA 0.240 4.660 4.420 -0.000 0.000 0.271 10 P C -2.093 175.207 177.300 -0.000 0.000 1.233 10 P CA -0.805 62.295 63.100 -0.000 0.000 0.789 10 P CB -0.300 31.400 31.700 -0.000 0.000 0.951 11 P HA 0.139 4.559 4.420 -0.000 0.000 0.272 11 P C 0.437 177.737 177.300 -0.000 0.000 1.223 11 P CA -0.023 63.077 63.100 -0.000 0.000 0.784 11 P CB 0.363 32.063 31.700 -0.000 0.000 0.923 16 P HA 0.586 5.006 4.420 -0.000 0.000 0.275 16 P C -2.533 174.767 177.300 -0.000 0.000 1.266 16 P CA -0.800 62.300 63.100 -0.000 0.000 0.793 16 P CB -0.541 31.159 31.700 -0.000 0.000 1.074 17 P HA 0.234 4.654 4.420 -0.000 0.000 0.269 17 P C 0.425 177.725 177.300 -0.000 0.000 1.209 17 P CA -0.066 63.034 63.100 -0.000 0.000 0.776 17 P CB 0.060 31.760 31.700 -0.000 0.000 0.876 18 G N 2.482 111.282 108.800 -0.000 0.000 2.684 18 G HA2 0.320 4.280 3.960 -0.000 0.000 0.255 18 G HA3 0.320 4.280 3.960 -0.000 0.000 0.255 18 G C -2.009 172.891 174.900 -0.000 0.000 1.219 18 G CA -0.748 44.352 45.100 -0.000 0.000 0.901 18 G HN 0.468 8.758 8.290 -0.000 0.000 0.548 19 P HA 0.275 4.695 4.420 -0.000 0.000 0.272 19 P C -2.470 174.830 177.300 -0.000 0.000 1.240 19 P CA -0.862 62.238 63.100 -0.000 0.000 0.791 19 P CB -0.140 31.560 31.700 -0.000 0.000 0.978 20 P HA 0.178 4.598 4.420 -0.000 0.000 0.269 20 P C 0.584 177.884 177.300 -0.000 0.000 1.215 20 P CA 0.053 63.153 63.100 -0.000 0.000 0.780 20 P CB 0.033 31.733 31.700 -0.000 0.000 0.898 21 G N 2.131 110.932 108.800 -0.000 0.000 2.653 21 G HA2 0.385 4.345 3.960 -0.000 0.000 0.265 21 G HA3 0.385 4.345 3.960 -0.000 0.000 0.265 21 G C -2.091 172.809 174.900 -0.000 0.000 1.237 21 G CA -0.736 44.364 45.100 -0.000 0.000 0.946 21 G HN 0.452 8.742 8.290 -0.000 0.000 0.522 22 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 22 P C -2.457 174.843 177.300 -0.000 0.000 1.252 22 P CA -0.984 62.116 63.100 -0.000 0.000 0.802 22 P CB -0.084 31.616 31.700 -0.000 0.000 1.035 23 P HA 0.192 4.612 4.420 -0.000 0.000 0.269 23 P C 0.597 177.897 177.300 -0.000 0.000 1.217 23 P CA -0.016 63.084 63.100 -0.000 0.000 0.783 23 P CB -0.018 31.682 31.700 -0.000 0.000 0.898 24 G N 1.577 110.377 108.800 -0.000 0.000 2.611 24 G HA2 0.367 4.327 3.960 -0.000 0.000 0.273 24 G HA3 0.367 4.327 3.960 -0.000 0.000 0.273 24 G C -2.135 172.765 174.900 -0.000 0.000 1.305 24 G CA -0.753 44.347 45.100 -0.000 0.000 1.010 24 G HN 0.453 8.743 8.290 -0.000 0.000 0.509 25 P HA 0.291 4.711 4.420 -0.000 0.000 0.274 25 P C -1.999 175.301 177.300 -0.000 0.000 1.231 25 P CA -0.875 62.225 63.100 -0.000 0.000 0.790 25 P CB -0.292 31.408 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