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_D DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XVGPPGPPGP PGPP 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 0.556 4.976 4.420 -0.000 0.000 0.274 4 P C -2.210 175.090 177.300 -0.000 0.000 1.256 4 P CA -0.875 62.225 63.100 -0.000 0.000 0.795 4 P CB 0.257 31.957 31.700 -0.000 0.000 1.038 5 P HA 0.184 4.604 4.420 -0.000 0.000 0.272 5 P C 0.294 177.594 177.300 -0.000 0.000 1.223 5 P CA -0.149 62.951 63.100 -0.000 0.000 0.784 5 P CB 0.444 32.145 31.700 -0.000 0.000 0.923 6 G N 2.032 110.832 108.800 -0.000 0.000 2.653 6 G HA2 0.376 4.336 3.960 -0.000 0.000 0.265 6 G HA3 0.376 4.336 3.960 -0.000 0.000 0.265 6 G C -1.993 172.907 174.900 -0.000 0.000 1.237 6 G CA -0.807 44.293 45.100 -0.000 0.000 0.946 6 G HN 0.501 8.791 8.290 -0.000 0.000 0.522 7 P HA 0.305 4.725 4.420 -0.000 0.000 0.274 7 P C -2.461 174.839 177.300 -0.000 0.000 1.256 7 P CA -0.924 62.176 63.100 -0.000 0.000 0.795 7 P CB -0.329 31.371 31.700 -0.000 0.000 1.038 8 P HA 0.171 4.591 4.420 -0.000 0.000 0.267 8 P C 0.608 177.908 177.300 -0.000 0.000 1.200 8 P CA 0.098 63.198 63.100 -0.000 0.000 0.772 8 P CB -0.035 31.665 31.700 -0.000 0.000 0.855 9 G N 2.485 111.285 108.800 -0.000 0.000 2.683 9 G HA2 0.331 4.291 3.960 -0.000 0.000 0.260 9 G HA3 0.331 4.291 3.960 -0.000 0.000 0.260 9 G C -2.072 172.828 174.900 -0.000 0.000 1.238 9 G CA -0.715 44.385 45.100 -0.000 0.000 0.934 9 G HN 0.444 8.734 8.290 -0.000 0.000 0.534 10 P HA 0.328 4.748 4.420 -0.000 0.000 0.276 10 P C -2.460 174.840 177.300 -0.000 0.000 1.252 10 P CA -1.028 62.072 63.100 -0.000 0.000 0.802 10 P CB -0.197 31.503 31.700 -0.000 0.000 1.035 11 P HA 0.176 4.596 4.420 -0.000 0.000 0.267 11 P C 0.616 177.916 177.300 -0.000 0.000 1.200 11 P CA 0.114 63.214 63.100 -0.000 0.000 0.772 11 P CB 0.049 31.749 31.700 -0.000 0.000 0.855 15 G N 5.088 113.888 108.800 -0.000 0.000 2.667 15 G HA2 0.592 4.552 3.960 -0.000 0.000 0.250 15 G HA3 0.592 4.552 3.960 -0.000 0.000 0.250 15 G C -2.138 172.762 174.900 -0.000 0.000 1.212 15 G CA -0.456 44.644 45.100 -0.000 0.000 0.874 15 G HN 0.781 9.071 8.290 -0.000 0.000 0.561 16 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 16 P C -2.452 174.848 177.300 -0.000 0.000 1.256 16 P CA -1.023 62.077 63.100 -0.000 0.000 0.795 16 P CB -0.194 31.506 31.700 -0.000 0.000 1.038 17 P HA 0.201 4.621 4.420 -0.000 0.000 0.269 17 P C 0.577 177.877 177.300 -0.000 0.000 1.209 17 P CA 0.030 63.130 63.100 -0.000 0.000 0.776 17 P CB -0.013 31.687 31.700 -0.000 0.000 0.876 18 G N 2.491 111.291 108.800 -0.000 0.000 2.716 18 G HA2 0.318 4.278 3.960 -0.000 0.000 0.251 18 G HA3 0.318 4.278 3.960 -0.000 0.000 0.251 18 G C -2.023 172.877 174.900 -0.000 0.000 1.224 18 G CA -0.686 44.414 45.100 -0.000 0.000 0.891 18 G HN 0.458 8.748 8.290 -0.000 0.000 0.561 19 P HA 0.341 4.761 4.420 -0.000 0.000 0.276 19 P C -2.435 174.865 177.300 -0.000 0.000 1.252 19 P CA -1.039 62.061 63.100 -0.000 0.000 0.802 19 P CB -0.199 31.501 31.700 -0.000 0.000 1.035 20 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 20 P C 0.557 177.857 177.300 -0.000 0.000 1.215 20 P CA -0.008 63.092 63.100 -0.000 0.000 0.780 20 P CB -0.015 31.685 31.700 -0.000 0.000 0.898 21 G N 2.002 110.802 108.800 -0.000 0.000 2.684 21 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 21 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 21 G C -2.060 172.840 174.900 -0.000 0.000 1.219 21 G CA -0.722 44.378 45.100 -0.000 0.000 0.901 21 G HN 0.452 8.742 8.290 -0.000 0.000 0.548 22 P HA 0.327 4.747 4.420 -0.000 0.000 0.274 22 P C -2.429 174.871 177.300 -0.000 0.000 1.256 22 P CA -1.007 62.093 63.100 -0.000 0.000 0.795 22 P CB -0.302 31.398 31.700 -0.000 0.000 1.038 23 P HA 0.191 4.611 4.420 -0.000 0.000 0.269 23 P C 0.566 177.866 177.300 -0.000 0.000 1.215 23 P CA 0.028 63.128 63.100 -0.000 0.000 0.780 23 P CB -0.010 31.690 31.700 -0.000 0.000 0.898 24 G N 2.066 110.866 108.800 -0.000 0.000 2.683 24 G HA2 0.359 4.319 3.960 -0.000 0.000 0.260 24 G HA3 0.359 4.319 3.960 -0.000 0.000 0.260 24 G C -2.044 172.856 174.900 -0.000 0.000 1.238 24 G CA -0.737 44.363 45.100 -0.000 0.000 0.934 24 G HN 0.470 8.760 8.290 -0.000 0.000 0.534 25 P HA 0.338 4.758 4.420 -0.000 0.000 0.274 25 P C -1.999 175.301 177.300 -0.000 0.000 1.256 25 P CA -0.775 62.325 63.100 -0.000 0.000 0.795 25 P CB 0.166 31.866 31.700 -0.000 0.000 1.038 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726