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 1tch_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDccTXXKKc KDAQcKXQRc cA 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 D N -0.537 119.863 120.400 -0.000 0.000 2.732 2 D HA 0.298 4.938 4.640 -0.000 0.000 0.292 2 D C -0.405 175.895 176.300 -0.000 0.000 1.135 2 D CA -1.109 52.891 54.000 -0.000 0.000 1.071 2 D CB 3.111 43.911 40.800 -0.000 0.000 1.457 2 D HN 0.293 8.663 8.370 -0.000 0.000 0.547 3 c N -2.031 116.569 118.600 -0.000 0.000 2.563 3 c HA 0.162 4.875 4.570 -0.000 -0.143 0.268 3 c C 1.255 175.345 174.090 -0.000 0.000 1.365 3 c CA -0.263 56.066 56.329 -0.000 0.000 1.754 3 c CB -0.713 41.797 42.510 -0.000 0.000 1.932 3 c HN 0.522 8.752 8.230 -0.000 0.000 0.536 4 c N -3.408 115.192 118.600 -0.000 0.000 3.724 4 c HA 0.231 4.801 4.570 -0.000 0.000 0.327 4 c C -0.520 173.570 174.090 -0.000 0.000 1.490 4 c CA -0.006 56.323 56.329 -0.000 0.000 1.825 4 c CB 0.468 42.978 42.510 -0.000 0.000 2.613 4 c HN 0.135 8.327 8.230 -0.000 0.038 0.692 9 K N 1.653 122.053 120.400 -0.000 0.000 2.637 9 K HA 0.238 4.558 4.320 -0.000 0.000 0.248 9 K C -1.388 175.212 176.600 -0.000 0.000 0.971 9 K CA 0.315 56.602 56.287 -0.000 0.000 0.858 9 K CB 1.955 34.455 32.500 -0.000 0.000 1.170 9 K HN 0.374 8.447 8.250 -0.000 0.178 0.443 10 c N 3.246 121.846 118.600 -0.000 0.000 3.245 10 c HA 0.306 4.876 4.570 -0.000 0.000 0.254 10 c C 0.106 174.196 174.090 -0.000 0.000 1.931 10 c CA -0.291 56.038 56.329 -0.000 0.000 1.726 10 c CB -0.782 41.728 42.510 -0.000 0.000 3.348 10 c HN 0.679 8.909 8.230 -0.000 0.000 0.458 11 K N 0.044 120.444 120.400 -0.000 0.000 2.287 11 K HA 0.007 4.327 4.320 -0.000 0.000 0.199 11 K C -0.799 175.801 176.600 -0.000 0.000 1.061 11 K CA 0.947 57.234 56.287 -0.000 0.000 0.976 11 K CB 0.582 33.082 32.500 -0.000 0.000 0.898 11 K HN -0.011 8.239 8.250 -0.000 0.000 0.492 12 D N -1.434 118.966 120.400 -0.000 0.000 2.346 12 D HA -0.048 4.592 4.640 -0.000 0.000 0.249 12 D C 0.206 176.506 176.300 -0.000 0.000 1.308 12 D CA 0.651 54.651 54.000 -0.000 0.000 0.987 12 D CB 1.338 42.138 40.800 -0.000 0.000 1.114 12 D HN -0.701 7.669 8.370 -0.000 0.000 0.529 13 A N -0.886 121.934 122.820 -0.000 0.000 1.844 13 A HA -0.121 4.199 4.320 -0.000 0.000 0.212 13 A C 1.563 179.147 177.584 -0.000 0.000 1.221 13 A CA 2.633 54.670 52.037 -0.000 0.000 0.607 13 A CB 0.257 19.257 19.000 -0.000 0.000 0.878 13 A HN 0.250 8.400 8.150 -0.000 0.000 0.451 14 Q N -1.498 118.302 119.800 -0.000 0.000 2.585 14 Q HA -0.237 4.103 4.340 -0.000 0.000 0.219 14 Q C 0.095 176.095 176.000 -0.000 0.000 0.984 14 Q CA 2.040 57.843 55.803 -0.000 0.000 0.915 14 Q CB -0.737 28.001 28.738 -0.000 0.000 0.967 14 Q HN 0.262 8.532 8.270 -0.000 0.000 0.530 15 c N -5.326 113.274 118.600 -0.000 0.000 3.230 15 c HA 0.179 4.749 4.570 -0.000 0.000 0.300 15 c C 0.738 174.829 174.090 -0.000 0.000 1.292 15 c CA -0.841 55.488 56.329 -0.000 0.000 1.707 15 c CB 0.219 42.729 42.510 -0.000 0.000 2.181 15 c HN -0.079 8.025 8.230 -0.000 0.126 0.655 19 R N -0.264 120.236 120.500 -0.000 0.000 2.244 19 R HA -0.314 4.026 4.340 -0.000 0.000 0.252 19 R C -0.010 176.290 176.300 -0.000 0.000 1.177 19 R CA 2.160 58.260 56.100 -0.000 0.000 1.004 19 R CB -0.590 29.710 30.300 -0.000 0.000 0.873 19 R HN 0.350 8.620 8.270 -0.000 0.000 0.469 20 c N -5.824 112.776 118.600 -0.000 0.000 2.377 20 c HA 0.185 4.755 4.570 -0.000 0.000 0.341 20 c C -0.494 173.596 174.090 -0.000 0.000 1.304 20 c CA -1.193 55.136 56.329 -0.000 0.000 1.690 20 c CB -1.991 40.519 42.510 -0.000 0.000 1.808 20 c HN 0.037 8.203 8.230 -0.000 0.064 0.592 21 c N -1.932 116.668 118.600 -0.000 0.000 3.478 21 c HA 0.079 4.649 4.570 -0.000 0.000 0.456 21 c C -0.281 173.809 174.090 -0.000 0.000 1.344 21 c CA -0.112 56.217 56.329 -0.000 0.000 2.265 21 c CB 0.490 43.000 42.510 -0.000 0.000 2.855 21 c HN 0.418 8.466 8.230 -0.000 0.182 0.464 22 A N 0.000 122.820 122.820 -0.000 0.000 2.254 22 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 22 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 22 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 22 A HN 0.000 8.150 8.150 -0.000 0.000 0.486