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_B DATA FIRST_RESID 4 DATA SEQUENCE PPGPPGPPGX VGPPGPPGPP GPPG 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 4 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 4 P C 0.000 177.300 177.300 -0.000 0.000 1.155 4 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 4 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 5 P HA 0.451 4.871 4.420 -0.000 0.000 0.267 5 P C 0.708 178.008 177.300 -0.000 0.000 1.200 5 P CA 0.041 63.141 63.100 -0.000 0.000 0.772 5 P CB 0.598 32.298 31.700 -0.000 0.000 0.855 6 G N 2.261 111.061 108.800 -0.000 0.000 2.684 6 G HA2 0.372 4.332 3.960 -0.000 0.000 0.255 6 G HA3 0.372 4.332 3.960 -0.000 0.000 0.255 6 G C -2.062 172.838 174.900 -0.000 0.000 1.219 6 G CA -0.792 44.308 45.100 -0.000 0.000 0.901 6 G HN 0.492 8.782 8.290 -0.000 0.000 0.548 7 P HA 0.345 4.765 4.420 -0.000 0.000 0.276 7 P C -2.467 174.833 177.300 -0.000 0.000 1.261 7 P CA -1.030 62.069 63.100 -0.000 0.000 0.800 7 P CB -0.164 31.536 31.700 -0.000 0.000 1.066 8 P HA 0.190 4.610 4.420 -0.000 0.000 0.268 8 P C 0.574 177.874 177.300 -0.000 0.000 1.208 8 P CA 0.039 63.139 63.100 -0.000 0.000 0.777 8 P CB -0.037 31.663 31.700 -0.000 0.000 0.875 9 G N 2.099 110.899 108.800 -0.000 0.000 2.683 9 G HA2 0.370 4.330 3.960 -0.000 0.000 0.260 9 G HA3 0.370 4.330 3.960 -0.000 0.000 0.260 9 G C -2.079 172.821 174.900 -0.000 0.000 1.238 9 G CA -0.718 44.382 45.100 -0.000 0.000 0.934 9 G HN 0.458 8.748 8.290 -0.000 0.000 0.534 10 P HA 0.346 4.766 4.420 -0.000 0.000 0.276 10 P C -2.476 174.824 177.300 -0.000 0.000 1.252 10 P CA -1.050 62.050 63.100 -0.000 0.000 0.802 10 P CB -0.220 31.480 31.700 -0.000 0.000 1.035 11 P HA 0.213 4.633 4.420 -0.000 0.000 0.267 11 P C 0.548 177.848 177.300 -0.000 0.000 1.200 11 P CA 0.078 63.178 63.100 -0.000 0.000 0.772 11 P CB 0.061 31.761 31.700 -0.000 0.000 0.855 15 G N 2.660 111.460 108.800 -0.000 0.000 2.667 15 G HA2 0.564 4.524 3.960 -0.000 0.000 0.250 15 G HA3 0.564 4.524 3.960 -0.000 0.000 0.250 15 G C -2.132 172.768 174.900 -0.000 0.000 1.212 15 G CA -0.542 44.557 45.100 -0.000 0.000 0.874 15 G HN 0.596 8.886 8.290 -0.000 0.000 0.561 16 P HA 0.331 4.751 4.420 -0.000 0.000 0.274 16 P C -2.362 174.938 177.300 -0.000 0.000 1.256 16 P CA -1.141 61.959 63.100 -0.000 0.000 0.795 16 P CB -0.406 31.294 31.700 -0.000 0.000 1.038 17 P HA 0.211 4.631 4.420 -0.000 0.000 0.269 17 P C 0.514 177.814 177.300 -0.000 0.000 1.209 17 P CA 0.055 63.155 63.100 -0.000 0.000 0.776 17 P CB 0.127 31.827 31.700 -0.000 0.000 0.876 18 G N 2.577 111.377 108.800 -0.000 0.000 2.684 18 G HA2 0.358 4.318 3.960 -0.000 0.000 0.255 18 G HA3 0.358 4.318 3.960 -0.000 0.000 0.255 18 G C -2.041 172.859 174.900 -0.000 0.000 1.219 18 G CA -0.699 44.401 45.100 -0.000 0.000 0.901 18 G HN 0.442 8.732 8.290 -0.000 0.000 0.548 19 P HA 0.374 4.794 4.420 -0.000 0.000 0.276 19 P C -2.494 174.806 177.300 -0.000 0.000 1.261 19 P CA -1.066 62.035 63.100 -0.000 0.000 0.800 19 P CB -0.096 31.604 31.700 -0.000 0.000 1.066 20 P HA 0.229 4.649 4.420 -0.000 0.000 0.269 20 P C 0.514 177.814 177.300 -0.000 0.000 1.215 20 P CA -0.032 63.068 63.100 -0.000 0.000 0.780 20 P CB 0.009 31.709 31.700 -0.000 0.000 0.898 21 G N 2.085 110.885 108.800 -0.000 0.000 2.684 21 G HA2 0.368 4.328 3.960 -0.000 0.000 0.255 21 G HA3 0.368 4.328 3.960 -0.000 0.000 0.255 21 G C -2.072 172.828 174.900 -0.000 0.000 1.219 21 G CA -0.702 44.398 45.100 -0.000 0.000 0.901 21 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 22 P HA 0.361 4.781 4.420 -0.000 0.000 0.276 22 P C -2.452 174.848 177.300 -0.000 0.000 1.261 22 P CA -1.094 62.006 63.100 -0.000 0.000 0.800 22 P CB -0.281 31.419 31.700 -0.000 0.000 1.066 23 P HA 0.178 4.598 4.420 -0.000 0.000 0.268 23 P C 0.564 177.864 177.300 -0.000 0.000 1.208 23 P CA 0.098 63.198 63.100 -0.000 0.000 0.777 23 P CB -0.051 31.649 31.700 -0.000 0.000 0.875 24 G N 2.033 110.833 108.800 -0.000 0.000 2.653 24 G HA2 0.390 4.350 3.960 -0.000 0.000 0.265 24 G HA3 0.390 4.350 3.960 -0.000 0.000 0.265 24 G C -2.107 172.793 174.900 -0.000 0.000 1.237 24 G CA -0.760 44.340 45.100 -0.000 0.000 0.946 24 G HN 0.462 8.752 8.290 -0.000 0.000 0.522 25 P HA 0.321 4.741 4.420 -0.000 0.000 0.274 25 P C -2.438 174.862 177.300 -0.000 0.000 1.246 25 P CA -0.928 62.172 63.100 -0.000 0.000 0.795 25 P CB -0.135 31.565 31.700 -0.000 0.000 1.006 26 P HA 0.213 4.633 4.420 -0.000 0.000 0.269 26 P C -0.139 177.161 177.300 -0.000 0.000 1.215 26 P CA -0.025 63.075 63.100 -0.000 0.000 0.780 26 P CB 0.231 31.931 31.700 -0.000 0.000 0.898 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