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_F DATA FIRST_RESID 5 DATA SEQUENCE PGPPGPPGXX GPPGPPGPPG PPG 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 G N 1.000 109.800 108.800 -0.000 0.000 2.621 6 G HA2 0.594 4.554 3.960 -0.000 0.000 0.271 6 G HA3 0.594 4.554 3.960 -0.000 0.000 0.271 6 G C -2.127 172.773 174.900 -0.000 0.000 1.236 6 G CA -0.720 44.380 45.100 -0.000 0.000 0.958 6 G HN 0.569 8.859 8.290 -0.000 0.000 0.512 7 P HA 0.391 4.811 4.420 -0.000 0.000 0.278 7 P C -2.545 174.755 177.300 -0.000 0.000 1.266 7 P CA -1.050 62.050 63.100 -0.000 0.000 0.807 7 P CB 0.183 31.883 31.700 -0.000 0.000 1.094 8 P HA 0.218 4.638 4.420 -0.000 0.000 0.269 8 P C 0.529 177.829 177.300 -0.000 0.000 1.215 8 P CA -0.008 63.092 63.100 -0.000 0.000 0.780 8 P CB -0.025 31.675 31.700 -0.000 0.000 0.898 9 G N 2.082 110.882 108.800 -0.000 0.000 2.653 9 G HA2 0.376 4.336 3.960 -0.000 0.000 0.265 9 G HA3 0.376 4.336 3.960 -0.000 0.000 0.265 9 G C -2.083 172.817 174.900 -0.000 0.000 1.237 9 G CA -0.761 44.339 45.100 -0.000 0.000 0.946 9 G HN 0.454 8.744 8.290 -0.000 0.000 0.522 10 P HA 0.311 4.731 4.420 -0.000 0.000 0.274 10 P C -2.459 174.841 177.300 -0.000 0.000 1.246 10 P CA -0.935 62.165 63.100 -0.000 0.000 0.795 10 P CB -0.295 31.405 31.700 -0.000 0.000 1.006 11 P HA 0.197 4.617 4.420 -0.000 0.000 0.267 11 P C 0.577 177.877 177.300 -0.000 0.000 1.200 11 P CA 0.094 63.194 63.100 -0.000 0.000 0.772 11 P CB 0.088 31.788 31.700 -0.000 0.000 0.855 16 P HA 0.533 4.953 4.420 -0.000 0.000 0.273 16 P C -2.430 174.870 177.300 -0.000 0.000 1.250 16 P CA -0.751 62.349 63.100 -0.000 0.000 0.793 16 P CB -0.456 31.244 31.700 -0.000 0.000 1.011 17 P HA 0.203 4.623 4.420 -0.000 0.000 0.268 17 P C 0.516 177.816 177.300 -0.000 0.000 1.208 17 P CA -0.045 63.055 63.100 -0.000 0.000 0.777 17 P CB 0.049 31.749 31.700 -0.000 0.000 0.875 18 G N 1.847 110.647 108.800 -0.000 0.000 2.683 18 G HA2 0.365 4.325 3.960 -0.000 0.000 0.260 18 G HA3 0.365 4.325 3.960 -0.000 0.000 0.260 18 G C -2.086 172.814 174.900 -0.000 0.000 1.238 18 G CA -0.710 44.390 45.100 -0.000 0.000 0.934 18 G HN 0.447 8.737 8.290 -0.000 0.000 0.534 19 P HA 0.335 4.755 4.420 -0.000 0.000 0.274 19 P C -2.452 174.848 177.300 -0.000 0.000 1.246 19 P CA -1.039 62.061 63.100 -0.000 0.000 0.795 19 P CB -0.314 31.386 31.700 -0.000 0.000 1.006 20 P HA 0.202 4.622 4.420 -0.000 0.000 0.267 20 P C 0.558 177.858 177.300 -0.000 0.000 1.200 20 P CA 0.060 63.160 63.100 -0.000 0.000 0.772 20 P CB 0.069 31.769 31.700 -0.000 0.000 0.855 21 G N 2.572 111.372 108.800 -0.000 0.000 2.684 21 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 21 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 21 G C -2.073 172.827 174.900 -0.000 0.000 1.219 21 G CA -0.755 44.345 45.100 -0.000 0.000 0.901 21 G HN 0.449 8.739 8.290 -0.000 0.000 0.548 22 P HA 0.320 4.740 4.420 -0.000 0.000 0.274 22 P C -2.429 174.871 177.300 -0.000 0.000 1.246 22 P CA -0.964 62.136 63.100 -0.000 0.000 0.795 22 P CB -0.131 31.569 31.700 -0.000 0.000 1.006 23 P HA 0.173 4.593 4.420 -0.000 0.000 0.268 23 P C 0.590 177.890 177.300 -0.000 0.000 1.208 23 P CA 0.040 63.140 63.100 -0.000 0.000 0.777 23 P CB -0.022 31.678 31.700 -0.000 0.000 0.875 24 G N 1.899 110.699 108.800 -0.000 0.000 2.684 24 G HA2 0.354 4.314 3.960 -0.000 0.000 0.255 24 G HA3 0.354 4.314 3.960 -0.000 0.000 0.255 24 G C -2.067 172.833 174.900 -0.000 0.000 1.219 24 G CA -0.752 44.348 45.100 -0.000 0.000 0.901 24 G HN 0.477 8.767 8.290 -0.000 0.000 0.548 25 P HA 0.300 4.720 4.420 -0.000 0.000 0.274 25 P C -2.344 174.956 177.300 -0.000 0.000 1.237 25 P CA -0.888 62.212 63.100 -0.000 0.000 0.793 25 P CB 0.137 31.837 31.700 -0.000 0.000 0.977 26 P HA 0.199 4.619 4.420 -0.000 0.000 0.272 26 P C -0.066 177.234 177.300 -0.000 0.000 1.230 26 P CA -0.041 63.059 63.100 -0.000 0.000 0.788 26 P CB 0.219 31.919 31.700 -0.000 0.000 0.949 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