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_C DATA FIRST_RESID 2 DATA SEQUENCE PGPPGPPGPP GXSGPPGPPG PPGPPG 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 G N 2.079 110.879 108.800 -0.000 0.000 2.562 3 G HA2 0.644 4.604 3.960 -0.000 0.000 0.275 3 G HA3 0.644 4.604 3.960 -0.000 0.000 0.275 3 G C -2.274 172.626 174.900 -0.000 0.000 1.196 3 G CA -0.959 44.141 45.100 -0.000 0.000 0.908 3 G HN 0.426 8.716 8.290 -0.000 0.000 0.524 4 P HA 0.334 4.754 4.420 -0.000 0.000 0.274 4 P C -2.165 175.135 177.300 -0.000 0.000 1.237 4 P CA -1.075 62.025 63.100 -0.000 0.000 0.793 4 P CB -0.082 31.618 31.700 -0.000 0.000 0.977 5 P HA 0.170 4.590 4.420 -0.000 0.000 0.269 5 P C 0.402 177.702 177.300 -0.000 0.000 1.215 5 P CA -0.058 63.042 63.100 -0.000 0.000 0.780 5 P CB 0.277 31.977 31.700 -0.000 0.000 0.898 6 G N 2.374 111.174 108.800 -0.000 0.000 2.699 6 G HA2 0.341 4.301 3.960 -0.000 0.000 0.246 6 G HA3 0.341 4.301 3.960 -0.000 0.000 0.246 6 G C -1.989 172.911 174.900 -0.000 0.000 1.219 6 G CA -0.718 44.382 45.100 -0.000 0.000 0.866 6 G HN 0.494 8.784 8.290 -0.000 0.000 0.572 7 P HA 0.327 4.747 4.420 -0.000 0.000 0.276 7 P C -2.446 174.854 177.300 -0.000 0.000 1.261 7 P CA -1.034 62.066 63.100 -0.000 0.000 0.800 7 P CB -0.173 31.527 31.700 -0.000 0.000 1.066 8 P HA 0.179 4.599 4.420 -0.000 0.000 0.268 8 P C 0.576 177.876 177.300 -0.000 0.000 1.208 8 P CA 0.085 63.185 63.100 -0.000 0.000 0.777 8 P CB -0.014 31.686 31.700 -0.000 0.000 0.875 9 G N 2.026 110.826 108.800 -0.000 0.000 2.653 9 G HA2 0.386 4.346 3.960 -0.000 0.000 0.265 9 G HA3 0.386 4.346 3.960 -0.000 0.000 0.265 9 G C -2.108 172.792 174.900 -0.000 0.000 1.237 9 G CA -0.717 44.383 45.100 -0.000 0.000 0.946 9 G HN 0.434 8.724 8.290 -0.000 0.000 0.522 10 P HA 0.350 4.770 4.420 -0.000 0.000 0.276 10 P C -2.451 174.849 177.300 -0.000 0.000 1.261 10 P CA -1.072 62.028 63.100 -0.000 0.000 0.800 10 P CB -0.360 31.340 31.700 -0.000 0.000 1.066 11 P HA 0.196 4.616 4.420 -0.000 0.000 0.267 11 P C 0.568 177.868 177.300 -0.000 0.000 1.200 11 P CA 0.093 63.193 63.100 -0.000 0.000 0.772 11 P CB 0.023 31.723 31.700 -0.000 0.000 0.855 15 G N 1.518 110.318 108.800 -0.000 0.000 2.651 15 G HA2 0.597 4.557 3.960 -0.000 0.000 0.260 15 G HA3 0.597 4.557 3.960 -0.000 0.000 0.260 15 G C -2.287 172.613 174.900 -0.000 0.000 1.216 15 G CA -0.858 44.242 45.100 -0.000 0.000 0.913 15 G HN 0.514 8.804 8.290 -0.000 0.000 0.535 16 P HA 0.329 4.749 4.420 -0.000 0.000 0.274 16 P C -2.441 174.859 177.300 -0.000 0.000 1.246 16 P CA -0.984 62.116 63.100 -0.000 0.000 0.795 16 P CB -0.302 31.398 31.700 -0.000 0.000 1.006 17 P HA 0.195 4.615 4.420 -0.000 0.000 0.268 17 P C 0.563 177.863 177.300 -0.000 0.000 1.208 17 P CA 0.037 63.137 63.100 -0.000 0.000 0.777 17 P CB 0.028 31.728 31.700 -0.000 0.000 0.875 18 G N 2.158 110.958 108.800 -0.000 0.000 2.683 18 G HA2 0.353 4.313 3.960 -0.000 0.000 0.260 18 G HA3 0.353 4.313 3.960 -0.000 0.000 0.260 18 G C -2.078 172.822 174.900 -0.000 0.000 1.238 18 G CA -0.728 44.372 45.100 -0.000 0.000 0.934 18 G HN 0.449 8.739 8.290 -0.000 0.000 0.534 19 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 19 P C -2.448 174.852 177.300 -0.000 0.000 1.246 19 P CA -0.966 62.134 63.100 -0.000 0.000 0.795 19 P CB -0.186 31.514 31.700 -0.000 0.000 1.006 20 P HA 0.204 4.624 4.420 -0.000 0.000 0.269 20 P C 0.548 177.848 177.300 -0.000 0.000 1.215 20 P CA -0.002 63.098 63.100 -0.000 0.000 0.780 20 P CB 0.020 31.720 31.700 -0.000 0.000 0.898 21 G N 2.042 110.842 108.800 -0.000 0.000 2.684 21 G HA2 0.350 4.310 3.960 -0.000 0.000 0.255 21 G HA3 0.350 4.310 3.960 -0.000 0.000 0.255 21 G C -2.050 172.850 174.900 -0.000 0.000 1.219 21 G CA -0.718 44.382 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 0.319 4.739 4.420 -0.000 0.000 0.274 22 P C -2.419 174.881 177.300 -0.000 0.000 1.246 22 P CA -0.985 62.115 63.100 -0.000 0.000 0.795 22 P CB -0.203 31.497 31.700 -0.000 0.000 1.006 23 P HA 0.169 4.589 4.420 -0.000 0.000 0.268 23 P C 0.612 177.912 177.300 -0.000 0.000 1.208 23 P CA 0.064 63.164 63.100 -0.000 0.000 0.777 23 P CB -0.027 31.673 31.700 -0.000 0.000 0.875 24 G N 2.050 110.850 108.800 -0.000 0.000 2.611 24 G HA2 0.384 4.344 3.960 -0.000 0.000 0.273 24 G HA3 0.384 4.344 3.960 -0.000 0.000 0.273 24 G C -2.117 172.783 174.900 -0.000 0.000 1.305 24 G CA -0.765 44.335 45.100 -0.000 0.000 1.010 24 G HN 0.464 8.754 8.290 -0.000 0.000 0.509 25 P HA 0.287 4.707 4.420 -0.000 0.000 0.274 25 P C -2.236 175.064 177.300 -0.000 0.000 1.237 25 P CA -0.907 62.193 63.100 -0.000 0.000 0.793 25 P CB 0.099 31.799 31.700 -0.000 0.000 0.977 26 P HA 0.142 4.562 4.420 -0.000 0.000 0.272 26 P C -0.092 177.208 177.300 -0.000 0.000 1.223 26 P CA -0.041 63.059 63.100 -0.000 0.000 0.784 26 P CB 0.521 32.221 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