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 3a0m_1_E DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXVGPPGPP GPPGP 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 0.463 4.883 4.420 -0.000 0.000 0.267 2 P C 0.469 177.769 177.300 -0.000 0.000 1.200 2 P CA 0.150 63.250 63.100 -0.000 0.000 0.772 2 P CB 0.055 31.755 31.700 -0.000 0.000 0.855 3 G N 2.234 111.034 108.800 -0.000 0.000 2.683 3 G HA2 0.365 4.325 3.960 -0.000 0.000 0.260 3 G HA3 0.365 4.325 3.960 -0.000 0.000 0.260 3 G C -2.103 172.797 174.900 -0.000 0.000 1.238 3 G CA -0.792 44.308 45.100 -0.000 0.000 0.934 3 G HN 0.499 8.789 8.290 -0.000 0.000 0.534 4 P HA 0.330 4.750 4.420 -0.000 0.000 0.276 4 P C -2.469 174.831 177.300 -0.000 0.000 1.252 4 P CA -1.058 62.042 63.100 -0.000 0.000 0.802 4 P CB -0.142 31.558 31.700 -0.000 0.000 1.035 5 P HA 0.127 4.547 4.420 -0.000 0.000 0.266 5 P C 0.666 177.966 177.300 -0.000 0.000 1.193 5 P CA 0.192 63.292 63.100 -0.000 0.000 0.770 5 P CB -0.034 31.666 31.700 -0.000 0.000 0.836 6 G N 2.528 111.328 108.800 -0.000 0.000 2.683 6 G HA2 0.333 4.293 3.960 -0.000 0.000 0.260 6 G HA3 0.333 4.293 3.960 -0.000 0.000 0.260 6 G C -2.077 172.823 174.900 -0.000 0.000 1.238 6 G CA -0.749 44.351 45.100 -0.000 0.000 0.934 6 G HN 0.452 8.742 8.290 -0.000 0.000 0.534 7 P HA 0.291 4.711 4.420 -0.000 0.000 0.274 7 P C -2.411 174.889 177.300 -0.000 0.000 1.246 7 P CA -0.944 62.156 63.100 -0.000 0.000 0.795 7 P CB -0.327 31.373 31.700 -0.000 0.000 1.006 8 P HA 0.142 4.562 4.420 -0.000 0.000 0.267 8 P C 0.651 177.951 177.300 -0.000 0.000 1.201 8 P CA 0.125 63.225 63.100 -0.000 0.000 0.775 8 P CB -0.006 31.694 31.700 -0.000 0.000 0.854 9 G N 2.255 111.055 108.800 -0.000 0.000 2.683 9 G HA2 0.346 4.306 3.960 -0.000 0.000 0.260 9 G HA3 0.346 4.306 3.960 -0.000 0.000 0.260 9 G C -2.053 172.847 174.900 -0.000 0.000 1.238 9 G CA -0.713 44.387 45.100 -0.000 0.000 0.934 9 G HN 0.459 8.749 8.290 -0.000 0.000 0.534 10 P HA 0.336 4.756 4.420 -0.000 0.000 0.276 10 P C -2.432 174.868 177.300 -0.000 0.000 1.252 10 P CA -1.023 62.077 63.100 -0.000 0.000 0.802 10 P CB -0.255 31.445 31.700 -0.000 0.000 1.035 11 P HA 0.171 4.591 4.420 -0.000 0.000 0.268 11 P C 0.605 177.905 177.300 -0.000 0.000 1.208 11 P CA 0.074 63.174 63.100 -0.000 0.000 0.777 11 P CB -0.023 31.677 31.700 -0.000 0.000 0.875 15 G N 3.365 112.165 108.800 -0.000 0.000 2.667 15 G HA2 0.567 4.527 3.960 -0.000 0.000 0.250 15 G HA3 0.567 4.527 3.960 -0.000 0.000 0.250 15 G C -1.949 172.951 174.900 -0.000 0.000 1.212 15 G CA -0.475 44.625 45.100 -0.000 0.000 0.874 15 G HN 0.618 8.908 8.290 -0.000 0.000 0.561 16 P HA 0.349 4.769 4.420 -0.000 0.000 0.276 16 P C -2.470 174.830 177.300 -0.000 0.000 1.252 16 P CA -1.060 62.040 63.100 -0.000 0.000 0.802 16 P CB -0.010 31.690 31.700 -0.000 0.000 1.035 17 P HA 0.194 4.614 4.420 -0.000 0.000 0.269 17 P C 0.580 177.880 177.300 -0.000 0.000 1.215 17 P CA 0.056 63.156 63.100 -0.000 0.000 0.780 17 P CB -0.020 31.680 31.700 -0.000 0.000 0.898 18 G N 2.311 111.111 108.800 -0.000 0.000 2.684 18 G HA2 0.349 4.309 3.960 -0.000 0.000 0.255 18 G HA3 0.349 4.309 3.960 -0.000 0.000 0.255 18 G C -2.058 172.842 174.900 -0.000 0.000 1.219 18 G CA -0.712 44.388 45.100 -0.000 0.000 0.901 18 G HN 0.445 8.735 8.290 -0.000 0.000 0.548 19 P HA 0.334 4.754 4.420 -0.000 0.000 0.274 19 P C -2.426 174.874 177.300 -0.000 0.000 1.256 19 P CA -1.033 62.067 63.100 -0.000 0.000 0.795 19 P CB -0.302 31.398 31.700 -0.000 0.000 1.038 20 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 20 P C 0.609 177.909 177.300 -0.000 0.000 1.208 20 P CA 0.049 63.149 63.100 -0.000 0.000 0.777 20 P CB -0.021 31.679 31.700 -0.000 0.000 0.875 21 G N 2.220 111.020 108.800 -0.000 0.000 2.712 21 G HA2 0.318 4.278 3.960 -0.000 0.000 0.258 21 G HA3 0.318 4.278 3.960 -0.000 0.000 0.258 21 G C -2.048 172.852 174.900 -0.000 0.000 1.241 21 G CA -0.685 44.416 45.100 -0.000 0.000 0.923 21 G HN 0.457 8.747 8.290 -0.000 0.000 0.548 22 P HA 0.347 4.767 4.420 -0.000 0.000 0.276 22 P C -2.405 174.895 177.300 -0.000 0.000 1.261 22 P CA -1.034 62.066 63.100 -0.000 0.000 0.800 22 P CB -0.169 31.531 31.700 -0.000 0.000 1.066 23 P HA 0.196 4.616 4.420 -0.000 0.000 0.270 23 P C 0.537 177.837 177.300 -0.000 0.000 1.223 23 P CA -0.014 63.086 63.100 -0.000 0.000 0.785 23 P CB -0.082 31.618 31.700 -0.000 0.000 0.923 24 G N 1.569 110.369 108.800 -0.000 0.000 2.699 24 G HA2 0.375 4.335 3.960 -0.000 0.000 0.246 24 G HA3 0.375 4.335 3.960 -0.000 0.000 0.246 24 G C -1.840 173.060 174.900 -0.000 0.000 1.219 24 G CA -0.616 44.484 45.100 -0.000 0.000 0.866 24 G HN 0.492 8.782 8.290 -0.000 0.000 0.572 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.000