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_D DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPPGPP 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 0.461 4.881 4.420 -0.000 0.000 0.269 2 P C 0.350 177.650 177.300 -0.000 0.000 1.217 2 P CA 0.067 63.167 63.100 -0.000 0.000 0.783 2 P CB 0.078 31.777 31.700 -0.000 0.000 0.898 3 G N 1.431 110.231 108.800 -0.000 0.000 2.616 3 G HA2 0.441 4.401 3.960 -0.000 0.000 0.268 3 G HA3 0.441 4.401 3.960 -0.000 0.000 0.268 3 G C -2.222 172.678 174.900 -0.000 0.000 1.213 3 G CA -0.839 44.261 45.100 -0.000 0.000 0.926 3 G HN 0.471 8.761 8.290 -0.000 0.000 0.523 4 P HA 0.328 4.748 4.420 -0.000 0.000 0.274 4 P C -2.335 174.965 177.300 -0.000 0.000 1.237 4 P CA -1.006 62.094 63.100 -0.000 0.000 0.793 4 P CB -0.158 31.542 31.700 -0.000 0.000 0.977 5 P HA 0.218 4.638 4.420 -0.000 0.000 0.270 5 P C 0.528 177.828 177.300 -0.000 0.000 1.223 5 P CA -0.065 63.035 63.100 -0.000 0.000 0.785 5 P CB 0.070 31.770 31.700 -0.000 0.000 0.923 6 G N 1.131 109.931 108.800 -0.000 0.000 2.621 6 G HA2 0.438 4.398 3.960 -0.000 0.000 0.271 6 G HA3 0.438 4.398 3.960 -0.000 0.000 0.271 6 G C -2.105 172.795 174.900 -0.000 0.000 1.236 6 G CA -0.779 44.321 45.100 -0.000 0.000 0.958 6 G HN 0.469 8.759 8.290 -0.000 0.000 0.512 7 P HA 0.348 4.768 4.420 -0.000 0.000 0.277 7 P C -2.499 174.801 177.300 -0.000 0.000 1.271 7 P CA -0.972 62.129 63.100 -0.000 0.000 0.795 7 P CB -0.244 31.456 31.700 -0.000 0.000 1.101 8 P HA 0.178 4.598 4.420 -0.000 0.000 0.267 8 P C 0.581 177.881 177.300 -0.000 0.000 1.200 8 P CA 0.096 63.196 63.100 -0.000 0.000 0.772 8 P CB -0.062 31.638 31.700 -0.000 0.000 0.855 9 G N 2.544 111.344 108.800 -0.000 0.000 2.683 9 G HA2 0.337 4.297 3.960 -0.000 0.000 0.260 9 G HA3 0.337 4.297 3.960 -0.000 0.000 0.260 9 G C -2.046 172.854 174.900 -0.000 0.000 1.238 9 G CA -0.716 44.384 45.100 -0.000 0.000 0.934 9 G HN 0.458 8.748 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 -2.482 174.818 177.300 -0.000 0.000 1.256 10 P CA -0.974 62.126 63.100 -0.000 0.000 0.795 10 P CB -0.204 31.496 31.700 -0.000 0.000 1.038 11 P HA 0.202 4.622 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 0.029 63.129 63.100 -0.000 0.000 0.780 11 P CB -0.016 31.684 31.700 -0.000 0.000 0.898 12 G N 2.084 110.884 108.800 -0.000 0.000 2.684 12 G HA2 0.379 4.339 3.960 -0.000 0.000 0.255 12 G HA3 0.379 4.339 3.960 -0.000 0.000 0.255 12 G C -1.821 173.079 174.900 -0.000 0.000 1.219 12 G CA -0.691 44.409 45.100 -0.000 0.000 0.901 12 G HN 0.452 8.742 8.290 -0.000 0.000 0.548 16 P HA 0.519 4.939 4.420 -0.000 0.000 0.274 16 P C -2.461 174.839 177.300 -0.000 0.000 1.246 16 P CA -0.725 62.375 63.100 -0.000 0.000 0.795 16 P CB -0.374 31.326 31.700 -0.000 0.000 1.006 17 P HA 0.213 4.633 4.420 -0.000 0.000 0.268 17 P C 0.503 177.803 177.300 -0.000 0.000 1.208 17 P CA -0.041 63.059 63.100 -0.000 0.000 0.777 17 P CB 0.120 31.820 31.700 -0.000 0.000 0.875 18 G N 2.133 110.933 108.800 -0.000 0.000 2.653 18 G HA2 0.412 4.372 3.960 -0.000 0.000 0.265 18 G HA3 0.412 4.372 3.960 -0.000 0.000 0.265 18 G C -2.122 172.778 174.900 -0.000 0.000 1.237 18 G CA -0.743 44.357 45.100 -0.000 0.000 0.946 18 G HN 0.453 8.742 8.290 -0.000 0.000 0.522 19 P HA 0.363 4.783 4.420 -0.000 0.000 0.276 19 P C -2.485 174.815 177.300 -0.000 0.000 1.252 19 P CA -1.098 62.002 63.100 -0.000 0.000 0.802 19 P CB -0.209 31.491 31.700 -0.000 0.000 1.035 20 P HA 0.171 4.591 4.420 -0.000 0.000 0.267 20 P C 0.595 177.895 177.300 -0.000 0.000 1.200 20 P CA 0.153 63.253 63.100 -0.000 0.000 0.772 20 P CB -0.009 31.691 31.700 -0.000 0.000 0.855 21 G N 2.637 111.437 108.800 -0.000 0.000 2.684 21 G HA2 0.344 4.304 3.960 -0.000 0.000 0.255 21 G HA3 0.344 4.304 3.960 -0.000 0.000 0.255 21 G C -2.048 172.852 174.900 -0.000 0.000 1.219 21 G CA -0.734 44.366 45.100 -0.000 0.000 0.901 21 G HN 0.443 8.733 8.290 -0.000 0.000 0.548 22 P HA 0.318 4.738 4.420 -0.000 0.000 0.274 22 P C -2.436 174.864 177.300 -0.000 0.000 1.256 22 P CA -0.989 62.111 63.100 -0.000 0.000 0.795 22 P CB -0.366 31.334 31.700 -0.000 0.000 1.038 23 P HA 0.184 4.604 4.420 -0.000 0.000 0.267 23 P C 0.573 177.873 177.300 -0.000 0.000 1.200 23 P CA 0.088 63.188 63.100 -0.000 0.000 0.772 23 P CB 0.002 31.702 31.700 -0.000 0.000 0.855 24 G N 2.380 111.180 108.800 -0.000 0.000 2.653 24 G HA2 0.380 4.340 3.960 -0.000 0.000 0.265 24 G HA3 0.380 4.340 3.960 -0.000 0.000 0.265 24 G C -2.092 172.808 174.900 -0.000 0.000 1.237 24 G CA -0.732 44.368 45.100 -0.000 0.000 0.946 24 G HN 0.453 8.743 8.290 -0.000 0.000 0.522 25 P HA 0.339 4.759 4.420 -0.000 0.000 0.276 25 P C -2.485 174.815 177.300 -0.000 0.000 1.252 25 P CA -1.060 62.040 63.100 -0.000 0.000 0.802 25 P CB -0.228 31.472 31.700 -0.000 0.000 1.035 26 P HA 0.105 4.525 4.420 -0.000 0.000 0.265 26 P C -0.057 177.243 177.300 -0.000 0.000 1.187 26 P CA 0.262 63.362 63.100 -0.000 0.000 0.766 26 P CB 0.025 31.725 31.700 -0.000 0.000 0.820 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