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 3adm_1_F DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXSGPPGPP GPPGPPG 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 0.447 4.867 4.420 -0.000 0.000 0.267 2 P C 0.416 177.716 177.300 -0.000 0.000 1.200 2 P CA 0.286 63.386 63.100 -0.000 0.000 0.772 2 P CB 0.234 31.934 31.700 -0.000 0.000 0.855 3 G N 2.028 110.828 108.800 -0.000 0.000 2.653 3 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 3 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 3 G C -2.071 172.829 174.900 -0.000 0.000 1.237 3 G CA -0.791 44.309 45.100 -0.000 0.000 0.946 3 G HN 0.500 8.790 8.290 -0.000 0.000 0.522 4 P HA 0.354 4.774 4.420 -0.000 0.000 0.276 4 P C -2.491 174.809 177.300 -0.000 0.000 1.261 4 P CA -1.042 62.058 63.100 -0.000 0.000 0.800 4 P CB -0.241 31.459 31.700 -0.000 0.000 1.066 5 P HA 0.192 4.612 4.420 -0.000 0.000 0.269 5 P C 0.565 177.865 177.300 -0.000 0.000 1.215 5 P CA 0.053 63.153 63.100 -0.000 0.000 0.780 5 P CB -0.028 31.672 31.700 -0.000 0.000 0.898 6 G N 2.265 111.065 108.800 -0.000 0.000 2.683 6 G HA2 0.332 4.292 3.960 -0.000 0.000 0.260 6 G HA3 0.332 4.292 3.960 -0.000 0.000 0.260 6 G C -2.069 172.831 174.900 -0.000 0.000 1.238 6 G CA -0.708 44.392 45.100 -0.000 0.000 0.934 6 G HN 0.443 8.733 8.290 -0.000 0.000 0.534 7 P HA 0.315 4.735 4.420 -0.000 0.000 0.274 7 P C -2.451 174.849 177.300 -0.000 0.000 1.256 7 P CA -0.994 62.106 63.100 -0.000 0.000 0.795 7 P CB -0.302 31.398 31.700 -0.000 0.000 1.038 8 P HA 0.180 4.600 4.420 -0.000 0.000 0.269 8 P C 0.583 177.883 177.300 -0.000 0.000 1.215 8 P CA 0.075 63.175 63.100 -0.000 0.000 0.780 8 P CB -0.001 31.698 31.700 -0.000 0.000 0.898 9 G N 2.339 111.139 108.800 -0.000 0.000 2.716 9 G HA2 0.329 4.289 3.960 -0.000 0.000 0.251 9 G HA3 0.329 4.289 3.960 -0.000 0.000 0.251 9 G C -2.073 172.827 174.900 -0.000 0.000 1.224 9 G CA -0.693 44.407 45.100 -0.000 0.000 0.891 9 G HN 0.427 8.717 8.290 -0.000 0.000 0.561 10 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 10 P C -2.374 174.926 177.300 -0.000 0.000 1.256 10 P CA -1.051 62.048 63.100 -0.000 0.000 0.795 10 P CB -0.420 31.280 31.700 -0.000 0.000 1.038 11 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 11 P C 0.598 177.898 177.300 -0.000 0.000 1.208 11 P CA 0.068 63.168 63.100 -0.000 0.000 0.777 11 P CB 0.010 31.710 31.700 -0.000 0.000 0.875 15 G N 1.621 110.421 108.800 -0.000 0.000 2.684 15 G HA2 0.557 4.517 3.960 -0.000 0.000 0.255 15 G HA3 0.557 4.517 3.960 -0.000 0.000 0.255 15 G C -2.254 172.646 174.900 -0.000 0.000 1.219 15 G CA -0.743 44.357 45.100 -0.000 0.000 0.901 15 G HN 0.512 8.802 8.290 -0.000 0.000 0.548 16 P HA 0.359 4.779 4.420 -0.000 0.000 0.276 16 P C -2.468 174.832 177.300 -0.000 0.000 1.261 16 P CA -1.058 62.042 63.100 -0.000 0.000 0.800 16 P CB -0.129 31.572 31.700 -0.000 0.000 1.066 17 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 17 P C 0.555 177.855 177.300 -0.000 0.000 1.215 17 P CA 0.021 63.121 63.100 -0.000 0.000 0.780 17 P CB 0.013 31.713 31.700 -0.000 0.000 0.898 18 G N 2.004 110.804 108.800 -0.000 0.000 2.611 18 G HA2 0.385 4.345 3.960 -0.000 0.000 0.273 18 G HA3 0.385 4.345 3.960 -0.000 0.000 0.273 18 G C -2.095 172.805 174.900 -0.000 0.000 1.305 18 G CA -0.744 44.356 45.100 -0.000 0.000 1.010 18 G HN 0.447 8.737 8.290 -0.000 0.000 0.509 19 P HA 0.329 4.749 4.420 -0.000 0.000 0.274 19 P C -2.455 174.845 177.300 -0.000 0.000 1.246 19 P CA -0.970 62.130 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 0.200 4.620 4.420 -0.000 0.000 0.269 20 P C 0.564 177.864 177.300 -0.000 0.000 1.209 20 P CA 0.029 63.129 63.100 -0.000 0.000 0.776 20 P CB 0.034 31.734 31.700 -0.000 0.000 0.876 21 G N 2.471 111.271 108.800 -0.000 0.000 2.684 21 G HA2 0.341 4.301 3.960 -0.000 0.000 0.255 21 G HA3 0.341 4.301 3.960 -0.000 0.000 0.255 21 G C -2.036 172.864 174.900 -0.000 0.000 1.219 21 G CA -0.714 44.386 45.100 -0.000 0.000 0.901 21 G HN 0.454 8.744 8.290 -0.000 0.000 0.548 22 P HA 0.333 4.753 4.420 -0.000 0.000 0.274 22 P C -2.427 174.873 177.300 -0.000 0.000 1.256 22 P CA -0.997 62.103 63.100 -0.000 0.000 0.795 22 P CB -0.216 31.485 31.700 -0.000 0.000 1.038 23 P HA 0.220 4.640 4.420 -0.000 0.000 0.269 23 P C 0.541 177.841 177.300 -0.000 0.000 1.215 23 P CA -0.041 63.059 63.100 -0.000 0.000 0.780 23 P CB 0.012 31.712 31.700 -0.000 0.000 0.898 24 G N 1.854 110.654 108.800 -0.000 0.000 2.653 24 G HA2 0.383 4.343 3.960 -0.000 0.000 0.265 24 G HA3 0.383 4.343 3.960 -0.000 0.000 0.265 24 G C -2.123 172.777 174.900 -0.000 0.000 1.237 24 G CA -0.754 44.346 45.100 -0.000 0.000 0.946 24 G HN 0.451 8.741 8.290 -0.000 0.000 0.522 25 P HA 0.310 4.730 4.420 -0.000 0.000 0.274 25 P C -2.342 174.958 177.300 -0.000 0.000 1.237 25 P CA -0.978 62.122 63.100 -0.000 0.000 0.793 25 P CB -0.179 31.521 31.700 -0.000 0.000 0.977 26 P HA 0.149 4.569 4.420 -0.000 0.000 0.270 26 P C -0.031 177.269 177.300 -0.000 0.000 1.223 26 P CA -0.003 63.097 63.100 -0.000 0.000 0.785 26 P CB 0.112 31.812 31.700 -0.000 0.000 0.923 27 G N 0.000 108.800 108.800 -0.000 0.000 5.446 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.925