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_E 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 0.299 4.719 4.420 -0.000 0.000 0.268 2 P C 0.528 177.828 177.300 -0.000 0.000 1.208 2 P CA 0.444 63.544 63.100 -0.000 0.000 0.777 2 P CB 0.372 32.072 31.700 -0.000 0.000 0.875 3 G N 2.295 111.095 108.800 -0.000 0.000 2.611 3 G HA2 0.346 4.306 3.960 -0.000 0.000 0.273 3 G HA3 0.346 4.306 3.960 -0.000 0.000 0.273 3 G C -2.411 172.489 174.900 -0.000 0.000 1.305 3 G CA -1.136 43.964 45.100 -0.000 0.000 1.010 3 G HN 0.354 8.644 8.290 -0.000 0.000 0.509 4 P HA 0.252 4.672 4.420 -0.000 0.000 0.274 4 P C -2.707 174.593 177.300 -0.000 0.000 1.246 4 P CA -1.404 61.696 63.100 -0.000 0.000 0.795 4 P CB 0.577 32.277 31.700 -0.000 0.000 1.006 5 P HA 0.070 4.490 4.420 -0.000 0.000 0.269 5 P C 0.631 177.931 177.300 -0.000 0.000 1.215 5 P CA 0.447 63.547 63.100 -0.000 0.000 0.780 5 P CB 0.028 31.728 31.700 -0.000 0.000 0.898 6 G N 2.475 111.275 108.800 -0.000 0.000 2.684 6 G HA2 0.302 4.262 3.960 -0.000 0.000 0.255 6 G HA3 0.302 4.262 3.960 -0.000 0.000 0.255 6 G C -2.385 172.515 174.900 -0.000 0.000 1.219 6 G CA -0.975 44.126 45.100 -0.000 0.000 0.901 6 G HN 0.349 8.639 8.290 -0.000 0.000 0.548 7 P HA 0.243 4.663 4.420 -0.000 0.000 0.274 7 P C -2.709 174.591 177.300 -0.000 0.000 1.246 7 P CA -1.502 61.598 63.100 -0.000 0.000 0.795 7 P CB 0.477 32.177 31.700 -0.000 0.000 1.006 8 P HA 0.037 4.457 4.420 -0.000 0.000 0.267 8 P C 0.720 178.020 177.300 -0.000 0.000 1.200 8 P CA 0.641 63.741 63.100 -0.000 0.000 0.772 8 P CB 0.018 31.718 31.700 -0.000 0.000 0.855 9 G N 3.387 112.187 108.800 -0.000 0.000 2.631 9 G HA2 0.285 4.245 3.960 -0.000 0.000 0.271 9 G HA3 0.285 4.245 3.960 -0.000 0.000 0.271 9 G C -2.367 172.533 174.900 -0.000 0.000 1.302 9 G CA -0.926 44.174 45.100 -0.000 0.000 1.002 9 G HN 0.347 8.637 8.290 -0.000 0.000 0.519 10 P HA 0.269 4.689 4.420 -0.000 0.000 0.276 10 P C -2.718 174.582 177.300 -0.000 0.000 1.261 10 P CA -1.525 61.575 63.100 -0.000 0.000 0.800 10 P CB 0.594 32.294 31.700 -0.000 0.000 1.066 11 P HA 0.070 4.490 4.420 -0.000 0.000 0.269 11 P C 0.679 177.979 177.300 -0.000 0.000 1.209 11 P CA 0.494 63.594 63.100 -0.000 0.000 0.776 11 P CB -0.028 31.672 31.700 -0.000 0.000 0.876 15 G N 1.455 110.255 108.800 -0.000 0.000 2.684 15 G HA2 0.550 4.510 3.960 -0.000 0.000 0.255 15 G HA3 0.550 4.510 3.960 -0.000 0.000 0.255 15 G C -2.673 172.227 174.900 -0.000 0.000 1.219 15 G CA -1.057 44.043 45.100 -0.000 0.000 0.901 15 G HN 0.458 8.748 8.290 -0.000 0.000 0.548 16 P HA 0.285 4.705 4.420 -0.000 0.000 0.279 16 P C -2.757 174.543 177.300 -0.000 0.000 1.276 16 P CA -1.620 61.480 63.100 -0.000 0.000 0.801 16 P CB 0.632 32.332 31.700 -0.000 0.000 1.127 17 P HA 0.068 4.488 4.420 -0.000 0.000 0.269 17 P C 0.647 177.947 177.300 -0.000 0.000 1.209 17 P CA 0.517 63.617 63.100 -0.000 0.000 0.776 17 P CB -0.060 31.640 31.700 -0.000 0.000 0.876 18 G N 3.054 111.854 108.800 -0.000 0.000 2.683 18 G HA2 0.295 4.255 3.960 -0.000 0.000 0.260 18 G HA3 0.295 4.255 3.960 -0.000 0.000 0.260 18 G C -2.382 172.518 174.900 -0.000 0.000 1.238 18 G CA -0.986 44.114 45.100 -0.000 0.000 0.934 18 G HN 0.355 8.645 8.290 -0.000 0.000 0.534 19 P HA 0.263 4.683 4.420 -0.000 0.000 0.276 19 P C -2.716 174.584 177.300 -0.000 0.000 1.252 19 P CA -1.512 61.588 63.100 -0.000 0.000 0.802 19 P CB 0.732 32.432 31.700 -0.000 0.000 1.035 20 P HA 0.075 4.495 4.420 -0.000 0.000 0.269 20 P C 0.652 177.952 177.300 -0.000 0.000 1.215 20 P CA 0.443 63.543 63.100 -0.000 0.000 0.780 20 P CB 0.039 31.739 31.700 -0.000 0.000 0.898 21 G N 2.409 111.209 108.800 -0.000 0.000 2.653 21 G HA2 0.332 4.292 3.960 -0.000 0.000 0.265 21 G HA3 0.332 4.292 3.960 -0.000 0.000 0.265 21 G C -2.431 172.469 174.900 -0.000 0.000 1.237 21 G CA -1.105 43.995 45.100 -0.000 0.000 0.946 21 G HN 0.339 8.629 8.290 -0.000 0.000 0.522 22 P HA 0.227 4.647 4.420 -0.000 0.000 0.272 22 P C -2.590 174.710 177.300 -0.000 0.000 1.230 22 P CA -1.324 61.776 63.100 -0.000 0.000 0.788 22 P CB 0.348 32.048 31.700 -0.000 0.000 0.949 23 P HA 0.073 4.493 4.420 -0.000 0.000 0.270 23 P C 0.636 177.936 177.300 -0.000 0.000 1.223 23 P CA 0.276 63.376 63.100 -0.000 0.000 0.785 23 P CB 0.074 31.774 31.700 -0.000 0.000 0.923 24 G N 1.695 110.495 108.800 -0.000 0.000 2.664 24 G HA2 0.165 4.125 3.960 -0.000 0.000 0.242 24 G HA3 0.165 4.125 3.960 -0.000 0.000 0.242 24 G C -1.912 172.988 174.900 -0.000 0.000 1.225 24 G CA -0.996 44.104 45.100 -0.000 0.000 0.849 24 G HN 0.389 8.679 8.290 -0.000 0.000 0.581 25 P HA 0.164 4.584 4.420 -0.000 0.000 0.262 25 P C -2.336 174.964 177.300 -0.000 0.000 1.647 25 P CA -0.747 62.353 63.100 -0.000 0.000 0.865 25 P CB -0.755 30.945 31.700 -0.000 0.000 1.834 26 P HA -0.253 4.167 4.420 -0.000 0.000 0.295 26 P C -0.673 176.627 177.300 -0.000 0.000 1.893 26 P CA 0.835 63.935 63.100 -0.000 0.000 1.650 26 P CB -0.213 31.487 31.700 -0.000 0.000 0.353 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