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 3a0a_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XPGPPGPPGP PGP 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 3 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.900 174.900 -0.000 0.000 0.946 3 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 4 P HA 0.608 5.028 4.420 -0.000 0.000 0.276 4 P C -2.416 174.884 177.300 -0.000 0.000 1.261 4 P CA -0.931 62.169 63.100 -0.000 0.000 0.800 4 P CB -0.087 31.613 31.700 -0.000 0.000 1.066 5 P HA 0.228 4.648 4.420 -0.000 0.000 0.268 5 P C 0.445 177.745 177.300 -0.000 0.000 1.208 5 P CA -0.072 63.028 63.100 -0.000 0.000 0.777 5 P CB 0.065 31.765 31.700 -0.000 0.000 0.875 6 G N 2.012 110.812 108.800 -0.000 0.000 2.653 6 G HA2 0.403 4.363 3.960 -0.000 0.000 0.265 6 G HA3 0.403 4.363 3.960 -0.000 0.000 0.265 6 G C -2.140 172.760 174.900 -0.000 0.000 1.237 6 G CA -0.770 44.330 45.100 -0.000 0.000 0.946 6 G HN 0.431 8.721 8.290 -0.000 0.000 0.522 7 P HA 0.308 4.728 4.420 -0.000 0.000 0.272 7 P C -2.379 174.921 177.300 -0.000 0.000 1.240 7 P CA -1.015 62.085 63.100 -0.000 0.000 0.791 7 P CB -0.458 31.242 31.700 -0.000 0.000 0.978 8 P HA 0.167 4.587 4.420 -0.000 0.000 0.267 8 P C 0.601 177.901 177.300 -0.000 0.000 1.200 8 P CA 0.155 63.255 63.100 -0.000 0.000 0.772 8 P CB 0.088 31.788 31.700 -0.000 0.000 0.855 9 G N 2.561 111.361 108.800 -0.000 0.000 2.683 9 G HA2 0.364 4.324 3.960 -0.000 0.000 0.260 9 G HA3 0.364 4.324 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 0.442 8.732 8.290 -0.000 0.000 0.534 10 P HA 0.341 4.761 4.420 -0.000 0.000 0.276 10 P C -2.448 174.852 177.300 -0.000 0.000 1.261 10 P CA -0.994 62.106 63.100 -0.000 0.000 0.800 10 P CB -0.279 31.421 31.700 -0.000 0.000 1.066 11 P HA 0.212 4.632 4.420 -0.000 0.000 0.269 11 P C 0.528 177.828 177.300 -0.000 0.000 1.215 11 P CA 0.019 63.118 63.100 -0.000 0.000 0.780 11 P CB 0.005 31.705 31.700 -0.000 0.000 0.898 15 G N 1.400 110.200 108.800 -0.000 0.000 2.684 15 G HA2 0.538 4.498 3.960 -0.000 0.000 0.255 15 G HA3 0.538 4.498 3.960 -0.000 0.000 0.255 15 G C -2.060 172.840 174.900 -0.000 0.000 1.219 15 G CA -0.692 44.408 45.100 -0.000 0.000 0.901 15 G HN 0.488 8.778 8.290 -0.000 0.000 0.548 16 P HA 0.319 4.739 4.420 -0.000 0.000 0.274 16 P C -2.367 174.933 177.300 -0.000 0.000 1.246 16 P CA -1.058 62.042 63.100 -0.000 0.000 0.795 16 P CB -0.504 31.196 31.700 -0.000 0.000 1.006 17 P HA 0.118 4.538 4.420 -0.000 0.000 0.266 17 P C 0.650 177.950 177.300 -0.000 0.000 1.186 17 P CA 0.275 63.375 63.100 -0.000 0.000 0.767 17 P CB 0.006 31.706 31.700 -0.000 0.000 0.820 18 G N 2.502 111.302 108.800 -0.000 0.000 2.631 18 G HA2 0.356 4.316 3.960 -0.000 0.000 0.271 18 G HA3 0.356 4.316 3.960 -0.000 0.000 0.271 18 G C -2.091 172.809 174.900 -0.000 0.000 1.302 18 G CA -0.720 44.380 45.100 -0.000 0.000 1.002 18 G HN 0.450 8.740 8.290 -0.000 0.000 0.519 19 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 19 P C -2.453 174.847 177.300 -0.000 0.000 1.237 19 P CA -0.996 62.104 63.100 -0.000 0.000 0.793 19 P CB -0.190 31.510 31.700 -0.000 0.000 0.977 20 P HA 0.197 4.617 4.420 -0.000 0.000 0.268 20 P C 0.587 177.887 177.300 -0.000 0.000 1.208 20 P CA 0.072 63.172 63.100 -0.000 0.000 0.777 20 P CB 0.093 31.793 31.700 -0.000 0.000 0.875 21 G N 2.165 110.965 108.800 -0.000 0.000 2.653 21 G HA2 0.418 4.378 3.960 -0.000 0.000 0.265 21 G HA3 0.418 4.378 3.960 -0.000 0.000 0.265 21 G C -2.183 172.717 174.900 -0.000 0.000 1.237 21 G CA -0.737 44.363 45.100 -0.000 0.000 0.946 21 G HN 0.426 8.716 8.290 -0.000 0.000 0.522 22 P HA 0.380 4.800 4.420 -0.000 0.000 0.278 22 P C -2.449 174.851 177.300 -0.000 0.000 1.258 22 P CA -1.128 61.972 63.100 -0.000 0.000 0.811 22 P CB -0.201 31.500 31.700 -0.000 0.000 1.063 23 P HA 0.206 4.626 4.420 -0.000 0.000 0.268 23 P C 0.564 177.864 177.300 -0.000 0.000 1.208 23 P CA 0.058 63.157 63.100 -0.000 0.000 0.777 23 P CB -0.006 31.694 31.700 -0.000 0.000 0.875 24 G N 1.818 110.618 108.800 -0.000 0.000 2.611 24 G HA2 0.431 4.391 3.960 -0.000 0.000 0.273 24 G HA3 0.431 4.391 3.960 -0.000 0.000 0.273 24 G C -1.816 173.084 174.900 -0.000 0.000 1.305 24 G CA -0.691 44.409 45.100 -0.000 0.000 1.010 24 G HN 0.501 8.791 8.290 -0.000 0.000 0.509 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.726