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 3a19_1_A DATA FIRST_RESID 1 DATA SEQUENCE PPGPPGPPGP PGXXGPPGPP GPPGP 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 0.525 4.945 4.420 -0.000 0.000 0.274 2 P C 0.393 177.693 177.300 -0.000 0.000 1.237 2 P CA -0.117 62.983 63.100 -0.000 0.000 0.793 2 P CB 0.261 31.961 31.700 -0.000 0.000 0.977 3 G N 1.323 110.123 108.800 -0.000 0.000 2.667 3 G HA2 0.371 4.331 3.960 -0.000 0.000 0.250 3 G HA3 0.371 4.331 3.960 -0.000 0.000 0.250 3 G C -2.008 172.892 174.900 -0.000 0.000 1.212 3 G CA -0.763 44.337 45.100 -0.000 0.000 0.874 3 G HN 0.515 8.805 8.290 -0.000 0.000 0.561 4 P HA 0.327 4.747 4.420 -0.000 0.000 0.274 4 P C -2.477 174.823 177.300 -0.000 0.000 1.256 4 P CA -1.024 62.076 63.100 -0.000 0.000 0.795 4 P CB -0.295 31.405 31.700 -0.000 0.000 1.038 5 P HA 0.169 4.589 4.420 -0.000 0.000 0.267 5 P C 0.569 177.869 177.300 -0.000 0.000 1.200 5 P CA 0.134 63.234 63.100 -0.000 0.000 0.772 5 P CB -0.054 31.646 31.700 -0.000 0.000 0.855 6 G N 2.725 111.525 108.800 -0.000 0.000 2.716 6 G HA2 0.341 4.301 3.960 -0.000 0.000 0.251 6 G HA3 0.341 4.301 3.960 -0.000 0.000 0.251 6 G C -2.214 172.686 174.900 -0.000 0.000 1.224 6 G CA -0.738 44.362 45.100 -0.000 0.000 0.891 6 G HN 0.373 8.663 8.290 -0.000 0.000 0.561 7 P HA 0.288 4.708 4.420 -0.000 0.000 0.272 7 P C -2.171 175.129 177.300 -0.000 0.000 1.230 7 P CA -0.863 62.237 63.100 -0.000 0.000 0.788 7 P CB -0.204 31.496 31.700 -0.000 0.000 0.949 8 P HA 0.180 4.600 4.420 -0.000 0.000 0.268 8 P C 0.522 177.822 177.300 -0.000 0.000 1.208 8 P CA 0.019 63.119 63.100 -0.000 0.000 0.777 8 P CB 0.264 31.965 31.700 -0.000 0.000 0.875 9 G N 2.172 110.972 108.800 -0.000 0.000 2.611 9 G HA2 0.394 4.354 3.960 -0.000 0.000 0.273 9 G HA3 0.394 4.354 3.960 -0.000 0.000 0.273 9 G C -2.128 172.772 174.900 -0.000 0.000 1.305 9 G CA -0.729 44.371 45.100 -0.000 0.000 1.010 9 G HN 0.429 8.719 8.290 -0.000 0.000 0.509 10 P HA 0.303 4.723 4.420 -0.000 0.000 0.274 10 P C -2.143 175.157 177.300 -0.000 0.000 1.256 10 P CA -0.957 62.144 63.100 -0.000 0.000 0.795 10 P CB -0.223 31.477 31.700 -0.000 0.000 1.038 11 P HA 0.125 4.545 4.420 -0.000 0.000 0.270 11 P C 0.491 177.791 177.300 -0.000 0.000 1.223 11 P CA -0.015 63.085 63.100 -0.000 0.000 0.785 11 P CB 0.176 31.876 31.700 -0.000 0.000 0.923 16 P HA 0.601 5.021 4.420 -0.000 0.000 0.276 16 P C -2.505 174.796 177.300 -0.000 0.000 1.261 16 P CA -0.806 62.294 63.100 -0.000 0.000 0.800 16 P CB -0.276 31.424 31.700 -0.000 0.000 1.066 17 P HA 0.208 4.628 4.420 -0.000 0.000 0.268 17 P C 0.468 177.768 177.300 -0.000 0.000 1.208 17 P CA -0.019 63.081 63.100 -0.000 0.000 0.777 17 P CB 0.010 31.710 31.700 -0.000 0.000 0.875 18 G N 2.283 111.083 108.800 -0.000 0.000 2.684 18 G HA2 0.337 4.297 3.960 -0.000 0.000 0.255 18 G HA3 0.337 4.297 3.960 -0.000 0.000 0.255 18 G C -2.078 172.822 174.900 -0.000 0.000 1.219 18 G CA -0.779 44.321 45.100 -0.000 0.000 0.901 18 G HN 0.459 8.749 8.290 -0.000 0.000 0.548 19 P HA 0.239 4.659 4.420 -0.000 0.000 0.272 19 P C -2.235 175.065 177.300 -0.000 0.000 1.223 19 P CA -0.838 62.262 63.100 -0.000 0.000 0.784 19 P CB -0.145 31.555 31.700 -0.000 0.000 0.923 20 P HA 0.110 4.530 4.420 -0.000 0.000 0.269 20 P C 0.585 177.885 177.300 -0.000 0.000 1.211 20 P CA 0.110 63.211 63.100 -0.000 0.000 0.781 20 P CB 0.072 31.771 31.700 -0.000 0.000 0.877 21 G N 1.436 110.236 108.800 -0.000 0.000 2.616 21 G HA2 0.453 4.413 3.960 -0.000 0.000 0.268 21 G HA3 0.453 4.413 3.960 -0.000 0.000 0.268 21 G C -2.113 172.787 174.900 -0.000 0.000 1.213 21 G CA -0.822 44.278 45.100 -0.000 0.000 0.926 21 G HN 0.475 8.765 8.290 -0.000 0.000 0.523 22 P HA 0.341 4.761 4.420 -0.000 0.000 0.274 22 P C -2.359 174.941 177.300 -0.000 0.000 1.256 22 P CA -0.897 62.203 63.100 -0.000 0.000 0.795 22 P CB -0.087 31.613 31.700 -0.000 0.000 1.038 23 P HA 0.247 4.667 4.420 -0.000 0.000 0.274 23 P C 0.417 177.717 177.300 -0.000 0.000 1.237 23 P CA -0.121 62.979 63.100 -0.000 0.000 0.793 23 P CB 0.053 31.753 31.700 -0.000 0.000 0.977 24 G N 1.125 109.925 108.800 -0.000 0.000 2.651 24 G HA2 0.423 4.383 3.960 -0.000 0.000 0.260 24 G HA3 0.423 4.383 3.960 -0.000 0.000 0.260 24 G C -1.874 173.026 174.900 -0.000 0.000 1.216 24 G CA -0.696 44.404 45.100 -0.000 0.000 0.913 24 G HN 0.418 8.708 8.290 -0.000 0.000 0.535 25 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 25 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 25 P CB 0.000 31.700 31.700 -0.000 0.000 0.000