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 1x1k_1_F DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGPXGPXGPP GPPGPPGPP 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 0.377 4.797 4.420 -0.000 0.000 0.271 2 P C 0.635 177.935 177.300 -0.000 0.000 1.238 2 P CA 0.144 63.244 63.100 -0.000 0.000 0.794 2 P CB 0.404 32.104 31.700 -0.000 0.000 0.959 3 G N 0.475 109.275 108.800 -0.000 0.000 2.570 3 G HA2 0.396 4.356 3.960 -0.000 0.000 0.276 3 G HA3 0.396 4.356 3.960 -0.000 0.000 0.276 3 G C -2.027 172.873 174.900 -0.000 0.000 1.346 3 G CA -0.763 44.337 45.100 -0.000 0.000 1.034 3 G HN 0.575 8.865 8.290 -0.000 0.000 0.512 4 P HA 0.304 4.724 4.420 -0.000 0.000 0.274 4 P C -2.271 175.029 177.300 -0.000 0.000 1.237 4 P CA -0.951 62.149 63.100 -0.000 0.000 0.793 4 P CB -0.015 31.685 31.700 -0.000 0.000 0.977 5 P HA 0.115 4.535 4.420 -0.000 0.000 0.269 5 P C 0.524 177.824 177.300 -0.000 0.000 1.209 5 P CA 0.077 63.176 63.100 -0.000 0.000 0.776 5 P CB 0.239 31.939 31.700 -0.000 0.000 0.876 6 G N 2.653 111.453 108.800 -0.000 0.000 2.684 6 G HA2 0.356 4.316 3.960 -0.000 0.000 0.255 6 G HA3 0.356 4.316 3.960 -0.000 0.000 0.255 6 G C -2.040 172.860 174.900 -0.000 0.000 1.219 6 G CA -0.725 44.375 45.100 -0.000 0.000 0.901 6 G HN 0.476 8.766 8.290 -0.000 0.000 0.548 7 P HA 0.359 4.779 4.420 -0.000 0.000 0.276 7 P C -2.462 174.838 177.300 -0.000 0.000 1.261 7 P CA -1.127 61.973 63.100 -0.000 0.000 0.800 7 P CB -0.218 31.482 31.700 -0.000 0.000 1.066 8 P HA 0.212 4.632 4.420 -0.000 0.000 0.269 8 P C 0.550 177.850 177.300 -0.000 0.000 1.209 8 P CA 0.032 63.132 63.100 -0.000 0.000 0.776 8 P CB 0.015 31.715 31.700 -0.000 0.000 0.876 9 G N 2.454 111.254 108.800 -0.000 0.000 2.684 9 G HA2 0.346 4.306 3.960 -0.000 0.000 0.255 9 G HA3 0.346 4.306 3.960 -0.000 0.000 0.255 9 G C -2.058 172.842 174.900 -0.000 0.000 1.219 9 G CA -0.731 44.369 45.100 -0.000 0.000 0.901 9 G HN 0.444 8.734 8.290 -0.000 0.000 0.548 10 P HA 0.302 4.722 4.420 -0.000 0.000 0.274 10 P C -2.393 174.907 177.300 -0.000 0.000 1.246 10 P CA -0.983 62.117 63.100 -0.000 0.000 0.795 10 P CB -0.401 31.299 31.700 -0.000 0.000 1.006 11 P HA 0.176 4.596 4.420 -0.000 0.000 0.268 11 P C 0.609 177.909 177.300 -0.000 0.000 1.208 11 P CA 0.066 63.166 63.100 -0.000 0.000 0.777 11 P CB 0.025 31.725 31.700 -0.000 0.000 0.875 12 G N 2.131 110.931 108.800 -0.000 0.000 2.683 12 G HA2 0.385 4.345 3.960 -0.000 0.000 0.260 12 G HA3 0.385 4.345 3.960 -0.000 0.000 0.260 12 G C -1.797 173.103 174.900 -0.000 0.000 1.238 12 G CA -0.682 44.418 45.100 -0.000 0.000 0.934 12 G HN 0.491 8.781 8.290 -0.000 0.000 0.534 19 P HA 0.566 4.986 4.420 -0.000 0.000 0.274 19 P C -2.494 174.806 177.300 -0.000 0.000 1.246 19 P CA -0.769 62.331 63.100 -0.000 0.000 0.795 19 P CB -0.246 31.454 31.700 -0.000 0.000 1.006 20 P HA 0.220 4.640 4.420 -0.000 0.000 0.269 20 P C 0.470 177.770 177.300 -0.000 0.000 1.215 20 P CA -0.076 63.024 63.100 -0.000 0.000 0.780 20 P CB 0.050 31.750 31.700 -0.000 0.000 0.898 21 G N 1.991 110.791 108.800 -0.000 0.000 2.684 21 G HA2 0.363 4.323 3.960 -0.000 0.000 0.255 21 G HA3 0.363 4.323 3.960 -0.000 0.000 0.255 21 G C -2.079 172.821 174.900 -0.000 0.000 1.219 21 G CA -0.732 44.368 45.100 -0.000 0.000 0.901 21 G HN 0.455 8.745 8.290 -0.000 0.000 0.548 22 P HA 0.324 4.744 4.420 -0.000 0.000 0.274 22 P C -2.434 174.866 177.300 -0.000 0.000 1.246 22 P CA -1.002 62.098 63.100 -0.000 0.000 0.795 22 P CB -0.144 31.556 31.700 -0.000 0.000 1.006 23 P HA 0.168 4.588 4.420 -0.000 0.000 0.268 23 P C 0.606 177.906 177.300 -0.000 0.000 1.208 23 P CA 0.066 63.166 63.100 -0.000 0.000 0.777 23 P CB -0.012 31.688 31.700 -0.000 0.000 0.875 24 G N 1.831 110.631 108.800 -0.000 0.000 2.653 24 G HA2 0.389 4.349 3.960 -0.000 0.000 0.265 24 G HA3 0.389 4.349 3.960 -0.000 0.000 0.265 24 G C -2.119 172.781 174.900 -0.000 0.000 1.237 24 G CA -0.744 44.356 45.100 -0.000 0.000 0.946 24 G HN 0.461 8.751 8.290 -0.000 0.000 0.522 25 P HA 0.299 4.719 4.420 -0.000 0.000 0.276 25 P C -2.242 175.058 177.300 -0.000 0.000 1.244 25 P CA -0.955 62.145 63.100 -0.000 0.000 0.801 25 P CB 0.142 31.842 31.700 -0.000 0.000 1.006 26 P HA 0.119 4.539 4.420 -0.000 0.000 0.269 26 P C 0.496 177.796 177.300 -0.000 0.000 1.209 26 P CA 0.077 63.177 63.100 -0.000 0.000 0.776 26 P CB 0.263 31.963 31.700 -0.000 0.000 0.876 27 G N 2.448 111.248 108.800 -0.000 0.000 2.653 27 G HA2 0.402 4.362 3.960 -0.000 0.000 0.265 27 G HA3 0.402 4.362 3.960 -0.000 0.000 0.265 27 G C -2.007 172.893 174.900 -0.000 0.000 1.237 27 G CA -0.759 44.341 45.100 -0.000 0.000 0.946 27 G HN 0.509 8.799 8.290 -0.000 0.000 0.522 28 P HA 0.348 4.768 4.420 -0.000 0.000 0.278 28 P C -1.800 175.500 177.300 -0.000 0.000 1.258 28 P CA -0.936 62.164 63.100 -0.000 0.000 0.811 28 P CB -0.038 31.662 31.700 -0.000 0.000 1.063 29 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 29 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 29 P CB 0.000 31.700 31.700 -0.000 0.000 0.000