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_E DATA FIRST_RESID 3 DATA SEQUENCE GPPGPPGPPG XPGPPGPPGP PG 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 0.664 5.084 4.420 -0.000 0.000 0.278 4 P C -2.556 174.744 177.300 -0.000 0.000 1.266 4 P CA -0.966 62.133 63.100 -0.000 0.000 0.807 4 P CB -0.063 31.637 31.700 -0.000 0.000 1.094 5 P HA 0.232 4.652 4.420 -0.000 0.000 0.268 5 P C 0.509 177.809 177.300 -0.000 0.000 1.208 5 P CA -0.070 63.029 63.100 -0.000 0.000 0.777 5 P CB 0.025 31.725 31.700 -0.000 0.000 0.875 6 G N 2.095 110.895 108.800 -0.000 0.000 2.631 6 G HA2 0.361 4.321 3.960 -0.000 0.000 0.271 6 G HA3 0.361 4.321 3.960 -0.000 0.000 0.271 6 G C -2.060 172.840 174.900 -0.000 0.000 1.302 6 G CA -0.706 44.394 45.100 -0.000 0.000 1.002 6 G HN 0.457 8.747 8.290 -0.000 0.000 0.519 7 P HA 0.353 4.773 4.420 -0.000 0.000 0.276 7 P C -2.460 174.840 177.300 -0.000 0.000 1.261 7 P CA -1.064 62.036 63.100 -0.000 0.000 0.800 7 P CB -0.334 31.366 31.700 -0.000 0.000 1.066 8 P HA 0.194 4.614 4.420 -0.000 0.000 0.269 8 P C 0.549 177.849 177.300 -0.000 0.000 1.215 8 P CA 0.068 63.168 63.100 -0.000 0.000 0.780 8 P CB -0.002 31.698 31.700 -0.000 0.000 0.898 9 G N 2.256 111.056 108.800 -0.000 0.000 2.684 9 G HA2 0.357 4.317 3.960 -0.000 0.000 0.255 9 G HA3 0.357 4.317 3.960 -0.000 0.000 0.255 9 G C -2.043 172.857 174.900 -0.000 0.000 1.219 9 G CA -0.709 44.391 45.100 -0.000 0.000 0.901 9 G HN 0.461 8.751 8.290 -0.000 0.000 0.548 10 P HA 0.356 4.776 4.420 -0.000 0.000 0.276 10 P C -2.453 174.847 177.300 -0.000 0.000 1.261 10 P CA -0.966 62.135 63.100 -0.000 0.000 0.800 10 P CB 0.002 31.702 31.700 -0.000 0.000 1.066 11 P HA 0.250 4.670 4.420 -0.000 0.000 0.272 11 P C 0.462 177.762 177.300 -0.000 0.000 1.240 11 P CA -0.131 62.969 63.100 -0.000 0.000 0.791 11 P CB -0.007 31.693 31.700 -0.000 0.000 0.978 15 G N 1.183 109.983 108.800 -0.000 0.000 2.651 15 G HA2 0.539 4.499 3.960 -0.000 0.000 0.260 15 G HA3 0.539 4.499 3.960 -0.000 0.000 0.260 15 G C -2.124 172.776 174.900 -0.000 0.000 1.216 15 G CA -0.718 44.382 45.100 -0.000 0.000 0.913 15 G HN 0.458 8.748 8.290 -0.000 0.000 0.535 16 P HA 0.317 4.737 4.420 -0.000 0.000 0.272 16 P C -2.295 175.005 177.300 -0.000 0.000 1.240 16 P CA -0.990 62.110 63.100 -0.000 0.000 0.791 16 P CB -0.428 31.273 31.700 -0.000 0.000 0.978 17 P HA 0.206 4.626 4.420 -0.000 0.000 0.269 17 P C 0.539 177.839 177.300 -0.000 0.000 1.215 17 P CA -0.009 63.092 63.100 -0.000 0.000 0.780 17 P CB 0.153 31.853 31.700 -0.000 0.000 0.898 18 G N 1.979 110.779 108.800 -0.000 0.000 2.683 18 G HA2 0.358 4.318 3.960 -0.000 0.000 0.260 18 G HA3 0.358 4.318 3.960 -0.000 0.000 0.260 18 G C -2.129 172.771 174.900 -0.000 0.000 1.238 18 G CA -0.724 44.376 45.100 -0.000 0.000 0.934 18 G HN 0.438 8.728 8.290 -0.000 0.000 0.534 19 P HA 0.326 4.746 4.420 -0.000 0.000 0.274 19 P C -2.424 174.876 177.300 -0.000 0.000 1.237 19 P CA -1.010 62.090 63.100 -0.000 0.000 0.793 19 P CB -0.072 31.628 31.700 -0.000 0.000 0.977 20 P HA 0.160 4.580 4.420 -0.000 0.000 0.268 20 P C 0.671 177.971 177.300 -0.000 0.000 1.208 20 P CA 0.060 63.160 63.100 -0.000 0.000 0.777 20 P CB 0.008 31.708 31.700 -0.000 0.000 0.875 21 G N 2.220 111.020 108.800 -0.000 0.000 2.750 21 G HA2 0.269 4.229 3.960 -0.000 0.000 0.250 21 G HA3 0.269 4.229 3.960 -0.000 0.000 0.250 21 G C -2.024 172.876 174.900 -0.000 0.000 1.230 21 G CA -0.674 44.426 45.100 -0.000 0.000 0.883 21 G HN 0.458 8.748 8.290 -0.000 0.000 0.573 22 P HA 0.312 4.732 4.420 -0.000 0.000 0.276 22 P C -2.140 175.160 177.300 -0.000 0.000 1.252 22 P CA -1.022 62.078 63.100 -0.000 0.000 0.802 22 P CB 0.043 31.743 31.700 -0.000 0.000 1.035 23 P HA 0.124 4.544 4.420 -0.000 0.000 0.270 23 P C -0.054 177.246 177.300 -0.000 0.000 1.223 23 P CA -0.015 63.085 63.100 -0.000 0.000 0.785 23 P CB 0.249 31.949 31.700 -0.000 0.000 0.923 24 G N 0.000 108.800 108.800 -0.000 0.000 5.446 24 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 24 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 24 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 24 G HN 0.000 8.290 8.290 -0.000 0.000 0.925