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 3abn_1_B DATA FIRST_RESID 2 DATA SEQUENCE PGPPGPPGPP GXDGPPGPPG PPGPP 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 2 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 G N 1.573 110.373 108.800 -0.000 0.000 2.684 3 G HA2 0.534 4.494 3.960 -0.000 0.000 0.255 3 G HA3 0.534 4.494 3.960 -0.000 0.000 0.255 3 G C -2.020 172.880 174.900 -0.000 0.000 1.219 3 G CA -0.648 44.452 45.100 -0.000 0.000 0.901 3 G HN 0.540 8.830 8.290 -0.000 0.000 0.548 4 P HA 0.363 4.783 4.420 -0.000 0.000 0.276 4 P C -2.483 174.817 177.300 -0.000 0.000 1.261 4 P CA -1.102 61.998 63.100 -0.000 0.000 0.800 4 P CB -0.204 31.496 31.700 -0.000 0.000 1.066 5 P HA 0.158 4.578 4.420 -0.000 0.000 0.266 5 P C 0.622 177.922 177.300 -0.000 0.000 1.193 5 P CA 0.130 63.230 63.100 -0.000 0.000 0.770 5 P CB -0.063 31.637 31.700 -0.000 0.000 0.836 6 G N 2.584 111.384 108.800 -0.000 0.000 2.712 6 G HA2 0.306 4.266 3.960 -0.000 0.000 0.258 6 G HA3 0.306 4.266 3.960 -0.000 0.000 0.258 6 G C -2.076 172.824 174.900 -0.000 0.000 1.241 6 G CA -0.753 44.347 45.100 -0.000 0.000 0.923 6 G HN 0.460 8.750 8.290 -0.000 0.000 0.548 7 P HA 0.272 4.692 4.420 -0.000 0.000 0.272 7 P C -2.387 174.913 177.300 -0.000 0.000 1.223 7 P CA -0.910 62.190 63.100 -0.000 0.000 0.784 7 P CB -0.128 31.572 31.700 -0.000 0.000 0.923 8 P HA 0.173 4.593 4.420 -0.000 0.000 0.268 8 P C 0.614 177.914 177.300 -0.000 0.000 1.208 8 P CA 0.057 63.157 63.100 -0.000 0.000 0.777 8 P CB 0.078 31.778 31.700 -0.000 0.000 0.875 9 G N 1.994 110.795 108.800 -0.000 0.000 2.651 9 G HA2 0.407 4.367 3.960 -0.000 0.000 0.260 9 G HA3 0.407 4.367 3.960 -0.000 0.000 0.260 9 G C -2.048 172.852 174.900 -0.000 0.000 1.216 9 G CA -0.727 44.373 45.100 -0.000 0.000 0.913 9 G HN 0.472 8.762 8.290 -0.000 0.000 0.535 10 P HA 0.379 4.799 4.420 -0.000 0.000 0.279 10 P C -2.477 174.823 177.300 -0.000 0.000 1.276 10 P CA -1.009 62.091 63.100 -0.000 0.000 0.801 10 P CB -0.135 31.565 31.700 -0.000 0.000 1.127 11 P HA 0.219 4.639 4.420 -0.000 0.000 0.269 11 P C 0.526 177.826 177.300 -0.000 0.000 1.215 11 P CA -0.038 63.062 63.100 -0.000 0.000 0.780 11 P CB -0.082 31.618 31.700 -0.000 0.000 0.898 15 G N 0.644 109.444 108.800 -0.000 0.000 2.667 15 G HA2 0.504 4.464 3.960 -0.000 0.000 0.250 15 G HA3 0.504 4.464 3.960 -0.000 0.000 0.250 15 G C -2.047 172.853 174.900 -0.000 0.000 1.212 15 G CA -0.523 44.577 45.100 -0.000 0.000 0.874 15 G HN 0.258 8.548 8.290 -0.000 0.000 0.561 16 P HA 0.263 4.683 4.420 -0.000 0.000 0.272 16 P C -2.070 175.230 177.300 -0.000 0.000 1.230 16 P CA -0.925 62.175 63.100 -0.000 0.000 0.788 16 P CB -0.279 31.421 31.700 -0.000 0.000 0.949 17 P HA 0.165 4.585 4.420 -0.000 0.000 0.270 17 P C 0.442 177.742 177.300 -0.000 0.000 1.223 17 P CA -0.057 63.042 63.100 -0.000 0.000 0.785 17 P CB 0.260 31.960 31.700 -0.000 0.000 0.923 18 G N 1.780 110.580 108.800 -0.000 0.000 2.684 18 G HA2 0.365 4.325 3.960 -0.000 0.000 0.255 18 G HA3 0.365 4.325 3.960 -0.000 0.000 0.255 18 G C -2.046 172.854 174.900 -0.000 0.000 1.219 18 G CA -0.764 44.336 45.100 -0.000 0.000 0.901 18 G HN 0.497 8.787 8.290 -0.000 0.000 0.548 19 P HA 0.297 4.717 4.420 -0.000 0.000 0.274 19 P C -2.444 174.856 177.300 -0.000 0.000 1.246 19 P CA -0.971 62.129 63.100 -0.000 0.000 0.795 19 P CB -0.264 31.436 31.700 -0.000 0.000 1.006 20 P HA 0.125 4.545 4.420 -0.000 0.000 0.266 20 P C 0.626 177.926 177.300 -0.000 0.000 1.193 20 P CA 0.212 63.312 63.100 -0.000 0.000 0.770 20 P CB -0.050 31.650 31.700 -0.000 0.000 0.836 21 G N 2.551 111.351 108.800 -0.000 0.000 2.667 21 G HA2 0.337 4.297 3.960 -0.000 0.000 0.250 21 G HA3 0.337 4.297 3.960 -0.000 0.000 0.250 21 G C -2.201 172.699 174.900 -0.000 0.000 1.212 21 G CA -0.754 44.346 45.100 -0.000 0.000 0.874 21 G HN 0.381 8.671 8.290 -0.000 0.000 0.561 22 P HA 0.266 4.686 4.420 -0.000 0.000 0.270 22 P C -2.150 175.150 177.300 -0.000 0.000 1.223 22 P CA -0.842 62.258 63.100 -0.000 0.000 0.785 22 P CB -0.319 31.381 31.700 -0.000 0.000 0.923 23 P HA 0.166 4.586 4.420 -0.000 0.000 0.267 23 P C 0.518 177.818 177.300 -0.000 0.000 1.200 23 P CA 0.051 63.151 63.100 -0.000 0.000 0.772 23 P CB 0.226 31.926 31.700 -0.000 0.000 0.855 24 G N 2.484 111.284 108.800 -0.000 0.000 2.684 24 G HA2 0.365 4.325 3.960 -0.000 0.000 0.255 24 G HA3 0.365 4.325 3.960 -0.000 0.000 0.255 24 G C -2.127 172.773 174.900 -0.000 0.000 1.219 24 G CA -0.753 44.347 45.100 -0.000 0.000 0.901 24 G HN 0.431 8.721 8.290 -0.000 0.000 0.548 25 P HA 0.305 4.725 4.420 -0.000 0.000 0.274 25 P C -1.915 175.385 177.300 -0.000 0.000 1.237 25 P CA -0.861 62.239 63.100 -0.000 0.000 0.793 25 P CB -0.022 31.678 31.700 -0.000 0.000 0.977 26 P HA 0.000 4.420 4.420 -0.000 0.000 0.000 26 P CA 0.000 63.100 63.100 -0.000 0.000 0.000 26 P CB 0.000 31.700 31.700 -0.000 0.000 0.000