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_D DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXPGPPGPP GP 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 0.535 4.955 4.420 -0.000 0.000 0.274 2 P C 0.273 177.573 177.300 -0.000 0.000 1.246 2 P CA -0.146 62.954 63.100 -0.000 0.000 0.795 2 P CB 0.106 31.806 31.700 -0.000 0.000 1.006 3 G N 0.703 109.503 108.800 -0.000 0.000 2.616 3 G HA2 0.457 4.417 3.960 -0.000 0.000 0.268 3 G HA3 0.457 4.417 3.960 -0.000 0.000 0.268 3 G C -2.115 172.785 174.900 -0.000 0.000 1.213 3 G CA -0.822 44.278 45.100 -0.000 0.000 0.926 3 G HN 0.537 8.827 8.290 -0.000 0.000 0.523 4 P HA 0.348 4.768 4.420 -0.000 0.000 0.276 4 P C -2.462 174.838 177.300 -0.000 0.000 1.261 4 P CA -0.963 62.136 63.100 -0.000 0.000 0.800 4 P CB -0.207 31.492 31.700 -0.000 0.000 1.066 5 P HA 0.196 4.616 4.420 -0.000 0.000 0.269 5 P C 0.519 177.819 177.300 -0.000 0.000 1.217 5 P CA 0.019 63.119 63.100 -0.000 0.000 0.783 5 P CB -0.058 31.642 31.700 -0.000 0.000 0.898 6 G N 1.529 110.329 108.800 -0.000 0.000 2.653 6 G HA2 0.407 4.367 3.960 -0.000 0.000 0.265 6 G HA3 0.407 4.367 3.960 -0.000 0.000 0.265 6 G C -2.194 172.706 174.900 -0.000 0.000 1.237 6 G CA -0.766 44.334 45.100 -0.000 0.000 0.946 6 G HN 0.385 8.675 8.290 -0.000 0.000 0.522 7 P HA 0.313 4.733 4.420 -0.000 0.000 0.272 7 P C -2.265 175.035 177.300 -0.000 0.000 1.240 7 P CA -0.917 62.183 63.100 -0.000 0.000 0.791 7 P CB -0.346 31.354 31.700 -0.000 0.000 0.978 8 P HA 0.205 4.625 4.420 -0.000 0.000 0.269 8 P C 0.524 177.824 177.300 -0.000 0.000 1.215 8 P CA -0.010 63.090 63.100 -0.000 0.000 0.780 8 P CB 0.234 31.934 31.700 -0.000 0.000 0.898 9 G N 2.006 110.806 108.800 -0.000 0.000 2.611 9 G HA2 0.363 4.323 3.960 -0.000 0.000 0.273 9 G HA3 0.363 4.323 3.960 -0.000 0.000 0.273 9 G C -2.195 172.705 174.900 -0.000 0.000 1.305 9 G CA -0.724 44.376 45.100 -0.000 0.000 1.010 9 G HN 0.376 8.666 8.290 -0.000 0.000 0.509 10 P HA 0.313 4.733 4.420 -0.000 0.000 0.272 10 P C -2.200 175.100 177.300 -0.000 0.000 1.230 10 P CA -0.926 62.174 63.100 -0.000 0.000 0.788 10 P CB -0.366 31.334 31.700 -0.000 0.000 0.949 11 P HA 0.184 4.604 4.420 -0.000 0.000 0.268 11 P C 0.603 177.903 177.300 -0.000 0.000 1.208 11 P CA -0.030 63.070 63.100 -0.000 0.000 0.777 11 P CB 0.162 31.862 31.700 -0.000 0.000 0.875 15 G N 1.420 110.220 108.800 -0.000 0.000 2.651 15 G HA2 0.544 4.504 3.960 -0.000 0.000 0.260 15 G HA3 0.544 4.504 3.960 -0.000 0.000 0.260 15 G C -1.980 172.920 174.900 -0.000 0.000 1.216 15 G CA -0.637 44.463 45.100 -0.000 0.000 0.913 15 G HN 0.591 8.881 8.290 -0.000 0.000 0.535 16 P HA 0.343 4.763 4.420 -0.000 0.000 0.276 16 P C -2.459 174.841 177.300 -0.000 0.000 1.252 16 P CA -1.008 62.093 63.100 -0.000 0.000 0.802 16 P CB -0.157 31.544 31.700 -0.000 0.000 1.035 17 P HA 0.209 4.629 4.420 -0.000 0.000 0.269 17 P C 0.590 177.890 177.300 -0.000 0.000 1.209 17 P CA -0.013 63.087 63.100 -0.000 0.000 0.776 17 P CB 0.032 31.732 31.700 -0.000 0.000 0.876 18 G N 2.362 111.162 108.800 -0.000 0.000 2.712 18 G HA2 0.329 4.289 3.960 -0.000 0.000 0.258 18 G HA3 0.329 4.289 3.960 -0.000 0.000 0.258 18 G C -2.028 172.872 174.900 -0.000 0.000 1.241 18 G CA -0.717 44.383 45.100 -0.000 0.000 0.923 18 G HN 0.465 8.755 8.290 -0.000 0.000 0.548 19 P HA 0.323 4.743 4.420 -0.000 0.000 0.274 19 P C -2.429 174.871 177.300 -0.000 0.000 1.246 19 P CA -0.986 62.114 63.100 -0.000 0.000 0.795 19 P CB -0.176 31.524 31.700 -0.000 0.000 1.006 20 P HA 0.179 4.599 4.420 -0.000 0.000 0.269 20 P C 0.586 177.886 177.300 -0.000 0.000 1.215 20 P CA 0.042 63.142 63.100 -0.000 0.000 0.780 20 P CB -0.001 31.699 31.700 -0.000 0.000 0.898 21 G N 2.033 110.833 108.800 -0.000 0.000 2.716 21 G HA2 0.347 4.307 3.960 -0.000 0.000 0.251 21 G HA3 0.347 4.307 3.960 -0.000 0.000 0.251 21 G C -1.708 173.192 174.900 -0.000 0.000 1.224 21 G CA -0.669 44.431 45.100 -0.000 0.000 0.891 21 G HN 0.509 8.799 8.290 -0.000 0.000 0.561 22 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 22 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 22 P CB 0.000 31.700 31.700 -0.000 0.000 0.726