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 3a1h_1_A DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XTGPPGPPGP PGP 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 0.518 4.938 4.420 -0.000 0.000 0.274 4 P C -2.286 175.014 177.300 -0.000 0.000 1.246 4 P CA -0.925 62.175 63.100 -0.000 0.000 0.795 4 P CB 0.066 31.766 31.700 -0.000 0.000 1.006 5 P HA 0.140 4.560 4.420 -0.000 0.000 0.269 5 P C 0.488 177.788 177.300 -0.000 0.000 1.209 5 P CA -0.002 63.098 63.100 -0.000 0.000 0.776 5 P CB 0.183 31.883 31.700 -0.000 0.000 0.876 6 G N 3.362 112.162 108.800 -0.000 0.000 2.720 6 G HA2 0.249 4.209 3.960 -0.000 0.000 0.237 6 G HA3 0.249 4.209 3.960 -0.000 0.000 0.237 6 G C -1.947 172.953 174.900 -0.000 0.000 1.239 6 G CA -0.640 44.460 45.100 -0.000 0.000 0.847 6 G HN 0.468 8.758 8.290 -0.000 0.000 0.593 7 P HA 0.345 4.765 4.420 -0.000 0.000 0.277 7 P C -2.414 174.886 177.300 -0.000 0.000 1.271 7 P CA -1.175 61.925 63.100 -0.000 0.000 0.795 7 P CB -0.337 31.363 31.700 -0.000 0.000 1.101 8 P HA 0.177 4.597 4.420 -0.000 0.000 0.269 8 P C 0.495 177.795 177.300 -0.000 0.000 1.215 8 P CA 0.090 63.190 63.100 -0.000 0.000 0.780 8 P CB -0.066 31.634 31.700 -0.000 0.000 0.898 9 G N 2.527 111.327 108.800 -0.000 0.000 2.647 9 G HA2 0.237 4.197 3.960 -0.000 0.000 0.234 9 G HA3 0.237 4.197 3.960 -0.000 0.000 0.234 9 G C -1.912 172.988 174.900 -0.000 0.000 1.252 9 G CA -0.670 44.430 45.100 -0.000 0.000 0.846 9 G HN 0.443 8.733 8.290 -0.000 0.000 0.589 10 P HA 0.308 4.728 4.420 -0.000 0.000 0.275 10 P C -2.380 174.920 177.300 -0.000 0.000 1.266 10 P CA -1.010 62.090 63.100 -0.000 0.000 0.793 10 P CB -0.409 31.291 31.700 -0.000 0.000 1.074 11 P HA 0.231 4.651 4.420 -0.000 0.000 0.269 11 P C 0.497 177.797 177.300 -0.000 0.000 1.215 11 P CA -0.027 63.073 63.100 -0.000 0.000 0.780 11 P CB 0.038 31.738 31.700 -0.000 0.000 0.898 15 G N 2.545 111.345 108.800 -0.000 0.000 2.636 15 G HA2 0.568 4.528 3.960 -0.000 0.000 0.246 15 G HA3 0.568 4.528 3.960 -0.000 0.000 0.246 15 G C -1.937 172.963 174.900 -0.000 0.000 1.216 15 G CA -0.768 44.332 45.100 -0.000 0.000 0.854 15 G HN 0.605 8.895 8.290 -0.000 0.000 0.572 16 P HA 0.286 4.706 4.420 -0.000 0.000 0.274 16 P C -2.410 174.890 177.300 -0.000 0.000 1.246 16 P CA -0.965 62.135 63.100 -0.000 0.000 0.795 16 P CB -0.176 31.524 31.700 -0.000 0.000 1.006 17 P HA 0.132 4.552 4.420 -0.000 0.000 0.266 17 P C 0.700 178.000 177.300 -0.000 0.000 1.193 17 P CA 0.146 63.246 63.100 -0.000 0.000 0.770 17 P CB -0.052 31.648 31.700 -0.000 0.000 0.836 18 G N 2.395 111.195 108.800 -0.000 0.000 2.631 18 G HA2 0.357 4.317 3.960 -0.000 0.000 0.271 18 G HA3 0.357 4.317 3.960 -0.000 0.000 0.271 18 G C -2.082 172.818 174.900 -0.000 0.000 1.302 18 G CA -0.692 44.408 45.100 -0.000 0.000 1.002 18 G HN 0.484 8.774 8.290 -0.000 0.000 0.519 19 P HA 0.375 4.795 4.420 -0.000 0.000 0.278 19 P C -2.512 174.788 177.300 -0.000 0.000 1.258 19 P CA -1.060 62.040 63.100 -0.000 0.000 0.811 19 P CB 0.220 31.920 31.700 -0.000 0.000 1.063 20 P HA 0.191 4.611 4.420 -0.000 0.000 0.268 20 P C 0.616 177.916 177.300 -0.000 0.000 1.208 20 P CA 0.029 63.130 63.100 -0.000 0.000 0.777 20 P CB -0.026 31.674 31.700 -0.000 0.000 0.875 21 G N 2.284 111.084 108.800 -0.000 0.000 2.750 21 G HA2 0.299 4.259 3.960 -0.000 0.000 0.250 21 G HA3 0.299 4.259 3.960 -0.000 0.000 0.250 21 G C -2.021 172.879 174.900 -0.000 0.000 1.230 21 G CA -0.685 44.415 45.100 -0.000 0.000 0.883 21 G HN 0.461 8.751 8.290 -0.000 0.000 0.573 22 P HA 0.376 4.796 4.420 -0.000 0.000 0.278 22 P C -2.495 174.805 177.300 -0.000 0.000 1.266 22 P CA -1.089 62.011 63.100 -0.000 0.000 0.807 22 P CB 0.121 31.821 31.700 -0.000 0.000 1.094 23 P HA 0.246 4.666 4.420 -0.000 0.000 0.274 23 P C 0.624 177.924 177.300 -0.000 0.000 1.231 23 P CA -0.162 62.938 63.100 -0.000 0.000 0.790 23 P CB 0.107 31.807 31.700 -0.000 0.000 0.951 24 G N 1.659 110.459 108.800 -0.000 0.000 2.447 24 G HA2 0.319 4.279 3.960 -0.000 0.000 0.269 24 G HA3 0.319 4.279 3.960 -0.000 0.000 0.269 24 G C -1.825 173.075 174.900 -0.000 0.000 1.455 24 G CA -0.572 44.528 45.100 -0.000 0.000 1.061 24 G HN 0.493 8.783 8.290 -0.000 0.000 0.545 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.726