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_F DATA FIRST_RESID 5 DATA SEQUENCE PGPPGPPGXP GPPGPPGPPG PP 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 5 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 G N 1.474 110.274 108.800 -0.000 0.000 2.684 6 G HA2 0.533 4.493 3.960 -0.000 0.000 0.255 6 G HA3 0.533 4.493 3.960 -0.000 0.000 0.255 6 G C -2.071 172.829 174.900 -0.000 0.000 1.219 6 G CA -0.701 44.399 45.100 -0.000 0.000 0.901 6 G HN 0.520 8.810 8.290 -0.000 0.000 0.548 7 P HA 0.314 4.734 4.420 -0.000 0.000 0.274 7 P C -2.397 174.903 177.300 -0.000 0.000 1.237 7 P CA -0.996 62.104 63.100 -0.000 0.000 0.793 7 P CB -0.135 31.565 31.700 -0.000 0.000 0.977 8 P HA 0.169 4.589 4.420 -0.000 0.000 0.268 8 P C 0.662 177.962 177.300 -0.000 0.000 1.208 8 P CA 0.041 63.141 63.100 -0.000 0.000 0.777 8 P CB 0.034 31.733 31.700 -0.000 0.000 0.875 9 G N 2.181 110.981 108.800 -0.000 0.000 2.712 9 G HA2 0.325 4.285 3.960 -0.000 0.000 0.258 9 G HA3 0.325 4.285 3.960 -0.000 0.000 0.258 9 G C -2.046 172.854 174.900 -0.000 0.000 1.241 9 G CA -0.682 44.418 45.100 -0.000 0.000 0.923 9 G HN 0.462 8.752 8.290 -0.000 0.000 0.548 10 P HA 0.326 4.746 4.420 -0.000 0.000 0.276 10 P C -2.240 175.060 177.300 -0.000 0.000 1.261 10 P CA -1.038 62.062 63.100 -0.000 0.000 0.800 10 P CB -0.021 31.679 31.700 -0.000 0.000 1.066 11 P HA 0.135 4.555 4.420 -0.000 0.000 0.269 11 P C 0.515 177.815 177.300 -0.000 0.000 1.215 11 P CA 0.054 63.154 63.100 -0.000 0.000 0.780 11 P CB 0.151 31.851 31.700 -0.000 0.000 0.898 15 G N 1.197 109.997 108.800 -0.000 0.000 2.570 15 G HA2 0.566 4.526 3.960 -0.000 0.000 0.276 15 G HA3 0.566 4.526 3.960 -0.000 0.000 0.276 15 G C -2.073 172.827 174.900 -0.000 0.000 1.346 15 G CA -0.705 44.395 45.100 -0.000 0.000 1.034 15 G HN 0.548 8.838 8.290 -0.000 0.000 0.512 16 P HA 0.361 4.781 4.420 -0.000 0.000 0.274 16 P C -2.479 174.821 177.300 -0.000 0.000 1.256 16 P CA -1.045 62.054 63.100 -0.000 0.000 0.795 16 P CB -0.286 31.414 31.700 -0.000 0.000 1.038 17 P HA 0.230 4.650 4.420 -0.000 0.000 0.272 17 P C 0.507 177.807 177.300 -0.000 0.000 1.223 17 P CA -0.034 63.066 63.100 -0.000 0.000 0.784 17 P CB 0.087 31.787 31.700 -0.000 0.000 0.923 18 G N 2.292 111.092 108.800 -0.000 0.000 2.684 18 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 18 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 18 G C -2.042 172.858 174.900 -0.000 0.000 1.219 18 G CA -0.705 44.395 45.100 -0.000 0.000 0.901 18 G HN 0.458 8.748 8.290 -0.000 0.000 0.548 19 P HA 0.358 4.778 4.420 -0.000 0.000 0.276 19 P C -2.471 174.829 177.300 -0.000 0.000 1.261 19 P CA -1.009 62.091 63.100 -0.000 0.000 0.800 19 P CB -0.022 31.678 31.700 -0.000 0.000 1.066 20 P HA 0.255 4.675 4.420 -0.000 0.000 0.272 20 P C 0.423 177.723 177.300 -0.000 0.000 1.230 20 P CA -0.126 62.974 63.100 -0.000 0.000 0.788 20 P CB 0.042 31.742 31.700 -0.000 0.000 0.949 21 G N 1.472 110.272 108.800 -0.000 0.000 2.651 21 G HA2 0.397 4.357 3.960 -0.000 0.000 0.260 21 G HA3 0.397 4.357 3.960 -0.000 0.000 0.260 21 G C -2.079 172.821 174.900 -0.000 0.000 1.216 21 G CA -0.714 44.386 45.100 -0.000 0.000 0.913 21 G HN 0.434 8.724 8.290 -0.000 0.000 0.535 22 P HA 0.365 4.785 4.420 -0.000 0.000 0.277 22 P C -2.459 174.841 177.300 -0.000 0.000 1.271 22 P CA -1.038 62.062 63.100 -0.000 0.000 0.795 22 P CB -0.275 31.425 31.700 -0.000 0.000 1.101 23 P HA 0.219 4.639 4.420 -0.000 0.000 0.270 23 P C 0.446 177.746 177.300 -0.000 0.000 1.223 23 P CA -0.014 63.086 63.100 -0.000 0.000 0.785 23 P CB -0.056 31.644 31.700 -0.000 0.000 0.923 24 G N 1.421 110.221 108.800 -0.000 0.000 2.616 24 G HA2 0.429 4.389 3.960 -0.000 0.000 0.268 24 G HA3 0.429 4.389 3.960 -0.000 0.000 0.268 24 G C -2.187 172.713 174.900 -0.000 0.000 1.213 24 G CA -0.783 44.317 45.100 -0.000 0.000 0.926 24 G HN 0.386 8.675 8.290 -0.000 0.000 0.523 25 P HA 0.310 4.730 4.420 -0.000 0.000 0.273 25 P C -1.938 175.362 177.300 -0.000 0.000 1.250 25 P CA -0.872 62.228 63.100 -0.000 0.000 0.793 25 P CB -0.498 31.202 31.700 -0.000 0.000 1.011 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.726