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 3a08_1_D DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XXGPPGPPGP PGPPG 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 0.447 4.867 4.420 -0.000 0.000 0.270 4 P C -2.384 174.916 177.300 -0.000 0.000 1.223 4 P CA -0.617 62.483 63.100 -0.000 0.000 0.785 4 P CB -0.394 31.306 31.700 -0.000 0.000 0.923 5 P HA 0.167 4.587 4.420 -0.000 0.000 0.268 5 P C 0.556 177.856 177.300 -0.000 0.000 1.208 5 P CA 0.004 63.103 63.100 -0.000 0.000 0.777 5 P CB 0.086 31.786 31.700 -0.000 0.000 0.875 6 G N 1.953 110.753 108.800 -0.000 0.000 2.653 6 G HA2 0.379 4.339 3.960 -0.000 0.000 0.265 6 G HA3 0.379 4.339 3.960 -0.000 0.000 0.265 6 G C -2.081 172.819 174.900 -0.000 0.000 1.237 6 G CA -0.770 44.330 45.100 -0.000 0.000 0.946 6 G HN 0.471 8.761 8.290 -0.000 0.000 0.522 7 P HA 0.301 4.721 4.420 -0.000 0.000 0.274 7 P C -2.448 174.852 177.300 -0.000 0.000 1.246 7 P CA -0.887 62.213 63.100 -0.000 0.000 0.795 7 P CB -0.173 31.527 31.700 -0.000 0.000 1.006 8 P HA 0.200 4.620 4.420 -0.000 0.000 0.269 8 P C 0.623 177.923 177.300 -0.000 0.000 1.215 8 P CA -0.032 63.068 63.100 -0.000 0.000 0.780 8 P CB 0.046 31.746 31.700 -0.000 0.000 0.898 9 G N 2.269 111.069 108.800 -0.000 0.000 2.712 9 G HA2 0.308 4.268 3.960 -0.000 0.000 0.258 9 G HA3 0.308 4.268 3.960 -0.000 0.000 0.258 9 G C -2.012 172.888 174.900 -0.000 0.000 1.241 9 G CA -0.682 44.418 45.100 -0.000 0.000 0.923 9 G HN 0.464 8.754 8.290 -0.000 0.000 0.548 10 P HA 0.338 4.758 4.420 -0.000 0.000 0.276 10 P C -2.441 174.859 177.300 -0.000 0.000 1.252 10 P CA -1.050 62.050 63.100 -0.000 0.000 0.802 10 P CB -0.214 31.486 31.700 -0.000 0.000 1.035 11 P HA 0.192 4.612 4.420 -0.000 0.000 0.268 11 P C 0.586 177.886 177.300 -0.000 0.000 1.208 11 P CA 0.075 63.175 63.100 -0.000 0.000 0.777 11 P CB 0.041 31.741 31.700 -0.000 0.000 0.875 16 P HA 0.580 5.000 4.420 -0.000 0.000 0.274 16 P C -2.509 174.791 177.300 -0.000 0.000 1.256 16 P CA -0.823 62.276 63.100 -0.000 0.000 0.795 16 P CB -0.452 31.248 31.700 -0.000 0.000 1.038 17 P HA 0.277 4.697 4.420 -0.000 0.000 0.271 17 P C 0.372 177.672 177.300 -0.000 0.000 1.218 17 P CA -0.129 62.971 63.100 -0.000 0.000 0.780 17 P CB 0.214 31.913 31.700 -0.000 0.000 0.901 18 G N 2.295 111.095 108.800 -0.000 0.000 2.651 18 G HA2 0.419 4.379 3.960 -0.000 0.000 0.260 18 G HA3 0.419 4.379 3.960 -0.000 0.000 0.260 18 G C -2.129 172.771 174.900 -0.000 0.000 1.216 18 G CA -0.775 44.325 45.100 -0.000 0.000 0.913 18 G HN 0.453 8.743 8.290 -0.000 0.000 0.535 19 P HA 0.351 4.771 4.420 -0.000 0.000 0.276 19 P C -2.489 174.811 177.300 -0.000 0.000 1.252 19 P CA -1.045 62.055 63.100 -0.000 0.000 0.802 19 P CB -0.003 31.697 31.700 -0.000 0.000 1.035 20 P HA 0.191 4.611 4.420 -0.000 0.000 0.267 20 P C 0.551 177.851 177.300 -0.000 0.000 1.200 20 P CA 0.058 63.158 63.100 -0.000 0.000 0.772 20 P CB 0.001 31.701 31.700 -0.000 0.000 0.855 21 G N 2.388 111.188 108.800 -0.000 0.000 2.667 21 G HA2 0.358 4.318 3.960 -0.000 0.000 0.250 21 G HA3 0.358 4.318 3.960 -0.000 0.000 0.250 21 G C -2.032 172.868 174.900 -0.000 0.000 1.212 21 G CA -0.719 44.380 45.100 -0.000 0.000 0.874 21 G HN 0.466 8.756 8.290 -0.000 0.000 0.561 22 P HA 0.345 4.765 4.420 -0.000 0.000 0.276 22 P C -2.477 174.823 177.300 -0.000 0.000 1.261 22 P CA -1.002 62.097 63.100 -0.000 0.000 0.800 22 P CB -0.068 31.632 31.700 -0.000 0.000 1.066 23 P HA 0.191 4.611 4.420 -0.000 0.000 0.268 23 P C 0.542 177.842 177.300 -0.000 0.000 1.208 23 P CA 0.053 63.153 63.100 -0.000 0.000 0.777 23 P CB -0.082 31.618 31.700 -0.000 0.000 0.875 24 G N 2.232 111.032 108.800 -0.000 0.000 2.684 24 G HA2 0.342 4.302 3.960 -0.000 0.000 0.255 24 G HA3 0.342 4.302 3.960 -0.000 0.000 0.255 24 G C -2.092 172.808 174.900 -0.000 0.000 1.219 24 G CA -0.762 44.338 45.100 -0.000 0.000 0.901 24 G HN 0.434 8.724 8.290 -0.000 0.000 0.548 25 P HA 0.252 4.672 4.420 -0.000 0.000 0.270 25 P C -2.367 174.933 177.300 -0.000 0.000 1.223 25 P CA -0.846 62.254 63.100 -0.000 0.000 0.785 25 P CB -0.446 31.254 31.700 -0.000 0.000 0.923 26 P HA 0.186 4.606 4.420 -0.000 0.000 0.269 26 P C -0.077 177.223 177.300 -0.000 0.000 1.209 26 P CA 0.047 63.147 63.100 -0.000 0.000 0.776 26 P CB 0.324 32.024 31.700 -0.000 0.000 0.876 27 G N 0.000 108.800 108.800 -0.000 0.000 0.000 27 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 27 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 27 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 27 G HN 0.000 8.290 8.290 -0.000 0.000 0.000