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 1x1k_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 0.511 4.931 4.420 -0.000 0.000 0.272 2 P C 0.473 177.773 177.300 -0.000 0.000 1.230 2 P CA -0.154 62.946 63.100 -0.000 0.000 0.788 2 P CB 0.342 32.042 31.700 -0.000 0.000 0.949 3 G N 1.393 110.193 108.800 -0.000 0.000 2.611 3 G HA2 0.386 4.346 3.960 -0.000 0.000 0.273 3 G HA3 0.386 4.346 3.960 -0.000 0.000 0.273 3 G C -2.122 172.778 174.900 -0.000 0.000 1.305 3 G CA -0.801 44.298 45.100 -0.000 0.000 1.010 3 G HN 0.515 8.805 8.290 -0.000 0.000 0.509 4 P HA 0.322 4.742 4.420 -0.000 0.000 0.274 4 P C -2.469 174.831 177.300 -0.000 0.000 1.246 4 P CA -0.962 62.139 63.100 -0.000 0.000 0.795 4 P CB -0.115 31.585 31.700 -0.000 0.000 1.006 5 P HA 0.197 4.617 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 0.012 63.112 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 1.911 110.711 108.800 -0.000 0.000 2.653 6 G HA2 0.365 4.325 3.960 -0.000 0.000 0.265 6 G HA3 0.365 4.325 3.960 -0.000 0.000 0.265 6 G C -2.087 172.813 174.900 -0.000 0.000 1.237 6 G CA -0.759 44.342 45.100 -0.000 0.000 0.946 6 G HN 0.457 8.747 8.290 -0.000 0.000 0.522 7 P HA 0.297 4.717 4.420 -0.000 0.000 0.274 7 P C -2.400 174.900 177.300 -0.000 0.000 1.246 7 P CA -0.906 62.194 63.100 -0.000 0.000 0.795 7 P CB -0.149 31.551 31.700 -0.000 0.000 1.006 8 P HA 0.156 4.576 4.420 -0.000 0.000 0.268 8 P C 0.646 177.946 177.300 -0.000 0.000 1.208 8 P CA 0.061 63.161 63.100 -0.000 0.000 0.777 8 P CB -0.025 31.675 31.700 -0.000 0.000 0.875 9 G N 1.937 110.737 108.800 -0.000 0.000 2.683 9 G HA2 0.373 4.333 3.960 -0.000 0.000 0.260 9 G HA3 0.373 4.333 3.960 -0.000 0.000 0.260 9 G C -2.070 172.830 174.900 -0.000 0.000 1.238 9 G CA -0.720 44.380 45.100 -0.000 0.000 0.934 9 G HN 0.475 8.765 8.290 -0.000 0.000 0.534 10 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 10 P C -2.410 174.890 177.300 -0.000 0.000 1.252 10 P CA -1.009 62.090 63.100 -0.000 0.000 0.802 10 P CB -0.049 31.651 31.700 -0.000 0.000 1.035 11 P HA 0.200 4.620 4.420 -0.000 0.000 0.269 11 P C 0.533 177.833 177.300 -0.000 0.000 1.215 11 P CA 0.005 63.105 63.100 -0.000 0.000 0.780 11 P CB -0.002 31.698 31.700 -0.000 0.000 0.898 12 G N 1.712 110.512 108.800 -0.000 0.000 2.651 12 G HA2 0.408 4.368 3.960 -0.000 0.000 0.260 12 G HA3 0.408 4.368 3.960 -0.000 0.000 0.260 12 G C -1.777 173.123 174.900 -0.000 0.000 1.216 12 G CA -0.697 44.403 45.100 -0.000 0.000 0.913 12 G HN 0.517 8.807 8.290 -0.000 0.000 0.535 16 P HA 0.612 5.032 4.420 -0.000 0.000 0.276 16 P C -2.509 174.791 177.300 -0.000 0.000 1.261 16 P CA -0.854 62.246 63.100 -0.000 0.000 0.800 16 P CB -0.272 31.428 31.700 -0.000 0.000 1.066 17 P HA 0.240 4.660 4.420 -0.000 0.000 0.269 17 P C 0.440 177.740 177.300 -0.000 0.000 1.215 17 P CA -0.089 63.011 63.100 -0.000 0.000 0.780 17 P CB 0.048 31.747 31.700 -0.000 0.000 0.898 18 G N 1.942 110.742 108.800 -0.000 0.000 2.653 18 G HA2 0.389 4.349 3.960 -0.000 0.000 0.265 18 G HA3 0.389 4.349 3.960 -0.000 0.000 0.265 18 G C -2.082 172.818 174.900 -0.000 0.000 1.237 18 G CA -0.757 44.343 45.100 -0.000 0.000 0.946 18 G HN 0.468 8.758 8.290 -0.000 0.000 0.522 19 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 19 P C -2.470 174.830 177.300 -0.000 0.000 1.246 19 P CA -0.951 62.148 63.100 -0.000 0.000 0.795 19 P CB -0.128 31.573 31.700 -0.000 0.000 1.006 20 P HA 0.214 4.634 4.420 -0.000 0.000 0.269 20 P C 0.527 177.827 177.300 -0.000 0.000 1.215 20 P CA -0.027 63.073 63.100 -0.000 0.000 0.780 20 P CB 0.021 31.721 31.700 -0.000 0.000 0.898 21 G N 1.926 110.726 108.800 -0.000 0.000 2.653 21 G HA2 0.386 4.346 3.960 -0.000 0.000 0.265 21 G HA3 0.386 4.346 3.960 -0.000 0.000 0.265 21 G C -2.079 172.821 174.900 -0.000 0.000 1.237 21 G CA -0.725 44.375 45.100 -0.000 0.000 0.946 21 G HN 0.460 8.750 8.290 -0.000 0.000 0.522 22 P HA 0.367 4.787 4.420 -0.000 0.000 0.278 22 P C -2.531 174.769 177.300 -0.000 0.000 1.266 22 P CA -1.051 62.049 63.100 -0.000 0.000 0.807 22 P CB -0.038 31.662 31.700 -0.000 0.000 1.094 23 P HA 0.190 4.611 4.420 -0.000 0.000 0.269 23 P C 0.579 177.879 177.300 -0.000 0.000 1.209 23 P CA 0.067 63.167 63.100 -0.000 0.000 0.776 23 P CB -0.049 31.651 31.700 -0.000 0.000 0.876 24 G N 2.442 111.242 108.800 -0.000 0.000 2.712 24 G HA2 0.316 4.276 3.960 -0.000 0.000 0.258 24 G HA3 0.316 4.276 3.960 -0.000 0.000 0.258 24 G C -2.085 172.815 174.900 -0.000 0.000 1.241 24 G CA -0.706 44.394 45.100 -0.000 0.000 0.923 24 G HN 0.445 8.735 8.290 -0.000 0.000 0.548 25 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 25 P C -2.414 174.886 177.300 -0.000 0.000 1.237 25 P CA -0.995 62.105 63.100 -0.000 0.000 0.793 25 P CB -0.114 31.586 31.700 -0.000 0.000 0.977 26 P HA 0.151 4.571 4.420 -0.000 0.000 0.268 26 P C 0.195 177.495 177.300 -0.000 0.000 1.208 26 P CA 0.048 63.148 63.100 -0.000 0.000 0.777 26 P CB 0.041 31.741 31.700 -0.000 0.000 0.875 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