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_A 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 0.473 4.893 4.420 -0.000 0.000 0.269 2 P C 0.379 177.679 177.300 -0.000 0.000 1.209 2 P CA 0.074 63.174 63.100 -0.000 0.000 0.776 2 P CB 0.095 31.795 31.700 -0.000 0.000 0.876 3 G N 1.953 110.753 108.800 -0.000 0.000 2.653 3 G HA2 0.413 4.373 3.960 -0.000 0.000 0.265 3 G HA3 0.413 4.373 3.960 -0.000 0.000 0.265 3 G C -2.130 172.770 174.900 -0.000 0.000 1.237 3 G CA -0.828 44.272 45.100 -0.000 0.000 0.946 3 G HN 0.499 8.789 8.290 -0.000 0.000 0.522 4 P HA 0.318 4.738 4.420 -0.000 0.000 0.274 4 P C -2.419 174.881 177.300 -0.000 0.000 1.246 4 P CA -0.950 62.150 63.100 -0.000 0.000 0.795 4 P CB -0.251 31.449 31.700 -0.000 0.000 1.006 5 P HA 0.199 4.619 4.420 -0.000 0.000 0.269 5 P C 0.548 177.848 177.300 -0.000 0.000 1.215 5 P CA -0.002 63.098 63.100 -0.000 0.000 0.780 5 P CB 0.025 31.725 31.700 -0.000 0.000 0.898 6 G N 1.883 110.683 108.800 -0.000 0.000 2.684 6 G HA2 0.351 4.311 3.960 -0.000 0.000 0.255 6 G HA3 0.351 4.311 3.960 -0.000 0.000 0.255 6 G C -2.026 172.874 174.900 -0.000 0.000 1.219 6 G CA -0.687 44.413 45.100 -0.000 0.000 0.901 6 G HN 0.448 8.738 8.290 -0.000 0.000 0.548 7 P HA 0.351 4.771 4.420 -0.000 0.000 0.277 7 P C -2.487 174.813 177.300 -0.000 0.000 1.271 7 P CA -1.059 62.041 63.100 -0.000 0.000 0.795 7 P CB -0.308 31.392 31.700 -0.000 0.000 1.101 8 P HA 0.185 4.605 4.420 -0.000 0.000 0.267 8 P C 0.539 177.839 177.300 -0.000 0.000 1.200 8 P CA 0.111 63.211 63.100 -0.000 0.000 0.772 8 P CB -0.047 31.653 31.700 -0.000 0.000 0.855 9 G N 2.388 111.188 108.800 -0.000 0.000 2.683 9 G HA2 0.352 4.312 3.960 -0.000 0.000 0.260 9 G HA3 0.352 4.312 3.960 -0.000 0.000 0.260 9 G C -2.087 172.813 174.900 -0.000 0.000 1.238 9 G CA -0.718 44.382 45.100 -0.000 0.000 0.934 9 G HN 0.441 8.731 8.290 -0.000 0.000 0.534 10 P HA 0.337 4.757 4.420 -0.000 0.000 0.276 10 P C -2.480 174.820 177.300 -0.000 0.000 1.261 10 P CA -1.022 62.078 63.100 -0.000 0.000 0.800 10 P CB -0.165 31.535 31.700 -0.000 0.000 1.066 11 P HA 0.181 4.601 4.420 -0.000 0.000 0.268 11 P C 0.543 177.843 177.300 -0.000 0.000 1.208 11 P CA 0.100 63.200 63.100 -0.000 0.000 0.777 11 P CB -0.009 31.691 31.700 -0.000 0.000 0.875 12 G N 2.003 110.803 108.800 -0.000 0.000 2.653 12 G HA2 0.398 4.358 3.960 -0.000 0.000 0.265 12 G HA3 0.398 4.358 3.960 -0.000 0.000 0.265 12 G C -1.870 173.030 174.900 -0.000 0.000 1.237 12 G CA -0.715 44.385 45.100 -0.000 0.000 0.946 12 G HN 0.448 8.738 8.290 -0.000 0.000 0.522 16 P HA 0.542 4.962 4.420 -0.000 0.000 0.274 16 P C -2.418 174.882 177.300 -0.000 0.000 1.246 16 P CA -0.790 62.310 63.100 -0.000 0.000 0.795 16 P CB -0.166 31.534 31.700 -0.000 0.000 1.006 17 P HA 0.228 4.648 4.420 -0.000 0.000 0.269 17 P C 0.413 177.713 177.300 -0.000 0.000 1.215 17 P CA -0.103 62.998 63.100 -0.000 0.000 0.780 17 P CB 0.142 31.842 31.700 -0.000 0.000 0.898 18 G N 1.718 110.518 108.800 -0.000 0.000 2.621 18 G HA2 0.445 4.405 3.960 -0.000 0.000 0.271 18 G HA3 0.445 4.405 3.960 -0.000 0.000 0.271 18 G C -2.113 172.787 174.900 -0.000 0.000 1.236 18 G CA -0.789 44.311 45.100 -0.000 0.000 0.958 18 G HN 0.484 8.774 8.290 -0.000 0.000 0.512 19 P HA 0.353 4.773 4.420 -0.000 0.000 0.276 19 P C -2.429 174.871 177.300 -0.000 0.000 1.252 19 P CA -1.045 62.055 63.100 -0.000 0.000 0.802 19 P CB -0.114 31.586 31.700 -0.000 0.000 1.035 20 P HA 0.176 4.596 4.420 -0.000 0.000 0.267 20 P C 0.609 177.909 177.300 -0.000 0.000 1.200 20 P CA 0.063 63.163 63.100 -0.000 0.000 0.772 20 P CB -0.016 31.684 31.700 -0.000 0.000 0.855 21 G N 2.378 111.178 108.800 -0.000 0.000 2.683 21 G HA2 0.364 4.324 3.960 -0.000 0.000 0.260 21 G HA3 0.364 4.324 3.960 -0.000 0.000 0.260 21 G C -2.064 172.836 174.900 -0.000 0.000 1.238 21 G CA -0.728 44.371 45.100 -0.000 0.000 0.934 21 G HN 0.456 8.746 8.290 -0.000 0.000 0.534 22 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 22 P C -2.323 174.977 177.300 -0.000 0.000 1.246 22 P CA -1.033 62.067 63.100 -0.000 0.000 0.795 22 P CB -0.403 31.297 31.700 -0.000 0.000 1.006 23 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 23 P C 0.516 177.816 177.300 -0.000 0.000 1.208 23 P CA 0.065 63.165 63.100 -0.000 0.000 0.777 23 P CB 0.017 31.717 31.700 -0.000 0.000 0.875 24 G N 1.763 110.563 108.800 -0.000 0.000 2.616 24 G HA2 0.422 4.382 3.960 -0.000 0.000 0.268 24 G HA3 0.422 4.382 3.960 -0.000 0.000 0.268 24 G C -2.075 172.825 174.900 -0.000 0.000 1.213 24 G CA -0.801 44.299 45.100 -0.000 0.000 0.926 24 G HN 0.471 8.761 8.290 -0.000 0.000 0.523 25 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 25 P C -2.111 175.189 177.300 -0.000 0.000 1.256 25 P CA -0.786 62.314 63.100 -0.000 0.000 0.795 25 P CB -0.345 31.355 31.700 -0.000 0.000 1.038 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