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 1dfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSCCSCCPVG CSKCAQGCVC KGAADKCTCC A 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 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 1 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 1 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 2 S N 0.313 116.013 115.700 -0.000 0.000 3.128 2 S HA 0.100 4.570 4.470 -0.000 0.000 0.171 2 S C 0.007 174.607 174.600 -0.000 0.000 0.707 2 S CA -0.229 57.971 58.200 -0.000 0.000 0.851 2 S CB 0.190 63.390 63.200 -0.000 0.000 0.872 2 S HN 0.461 8.771 8.310 -0.000 0.000 0.724 3 C N 0.420 119.720 119.300 -0.000 0.000 3.623 3 C HA 0.290 4.750 4.460 -0.000 0.000 0.534 3 C C -0.084 174.906 174.990 -0.000 0.000 1.188 3 C CA -0.441 58.577 59.018 -0.000 0.000 2.519 3 C CB 0.755 28.495 27.740 -0.000 0.000 3.439 3 C HN 0.124 8.354 8.230 -0.000 0.000 0.447 4 C N 3.295 122.595 119.300 -0.000 0.000 2.397 4 C HA 0.152 4.612 4.460 -0.000 0.000 0.343 4 C C 0.465 175.455 174.990 -0.000 0.000 1.188 4 C CA -0.856 58.162 59.018 -0.000 0.000 1.992 4 C CB 3.146 30.886 27.740 -0.000 0.000 2.358 4 C HN -0.432 7.798 8.230 -0.000 0.000 0.518 5 S N 0.606 116.306 115.700 -0.000 0.000 2.524 5 S HA 0.231 4.701 4.470 -0.000 0.000 0.215 5 S C 0.815 175.415 174.600 -0.000 0.000 0.986 5 S CA 0.515 58.715 58.200 -0.000 0.000 0.911 5 S CB 0.664 63.864 63.200 -0.000 0.000 0.805 5 S HN 0.497 8.807 8.310 -0.000 0.000 0.501 6 C N 1.111 120.411 119.300 -0.000 0.000 2.507 6 C HA 0.041 4.501 4.460 -0.000 0.000 0.280 6 C C 0.191 175.181 174.990 -0.000 0.000 1.345 6 C CA -0.383 58.635 59.018 -0.000 0.000 1.736 6 C CB 0.735 28.475 27.740 -0.000 0.000 2.060 6 C HN -0.080 8.150 8.230 -0.000 0.000 0.498 7 C N 1.150 120.450 119.300 -0.000 0.000 2.335 7 C HA 0.324 4.784 4.460 -0.000 0.000 0.363 7 C C -0.856 174.134 174.990 -0.000 0.000 1.198 7 C CA -1.360 57.658 59.018 -0.000 0.000 2.279 7 C CB 1.059 28.799 27.740 -0.000 0.000 2.334 7 C HN -0.104 8.126 8.230 -0.000 0.000 0.559 8 P HA 0.217 4.637 4.420 -0.000 0.000 0.236 8 P C -0.428 176.872 177.300 -0.000 0.000 1.709 8 P CA -0.266 62.834 63.100 -0.000 0.000 0.942 8 P CB -1.166 30.534 31.700 -0.000 0.000 1.615 9 V N -1.255 118.659 119.914 -0.000 0.000 0.550 9 V HA -0.477 3.643 4.120 -0.000 0.000 0.092 9 V C 1.028 177.122 176.094 -0.000 0.000 2.065 9 V CA 2.146 64.446 62.300 -0.000 0.000 3.496 9 V CB -1.359 30.464 31.823 -0.000 0.000 0.788 9 V HN -0.354 7.770 8.190 -0.000 0.066 0.820 10 G N 0.070 108.870 108.800 -0.000 0.000 3.340 10 G HA2 0.001 3.961 3.960 -0.000 0.000 0.240 10 G HA3 0.001 3.961 3.960 -0.000 0.000 0.240 10 G C -0.122 174.778 174.900 -0.000 0.000 1.327 10 G CA -0.859 44.241 45.100 -0.000 0.000 1.170 10 G HN 0.021 8.263 8.290 -0.000 0.048 0.520 11 C N -0.259 119.041 119.300 -0.000 0.000 2.905 11 C HA -0.303 4.157 4.460 -0.000 0.000 0.371 11 C C 0.482 175.472 174.990 -0.000 0.000 1.299 11 C CA 0.572 59.590 59.018 -0.000 0.000 2.016 11 C CB 1.150 28.890 27.740 -0.000 0.000 2.596 11 C HN -0.472 7.676 8.230 -0.000 0.081 0.747 12 S N 1.367 117.067 115.700 -0.000 0.000 2.499 12 S HA 0.088 4.558 4.470 -0.000 0.000 0.225 12 S C 0.523 175.123 174.600 -0.000 0.000 1.050 12 S CA 1.306 59.506 58.200 -0.000 0.000 0.928 12 S CB 0.289 63.489 63.200 -0.000 0.000 0.803 12 S HN 0.266 8.576 8.310 -0.000 0.000 0.506 13 K N 1.134 121.534 120.400 -0.000 0.000 2.128 13 K HA 0.017 4.337 4.320 -0.000 0.000 0.202 13 K C 0.464 177.064 176.600 -0.000 0.000 1.050 13 K CA 0.855 57.142 56.287 -0.000 0.000 0.966 13 K CB 0.479 32.979 32.500 -0.000 0.000 0.759 13 K HN 0.346 8.596 8.250 -0.000 0.000 0.454 14 C N -0.479 118.821 119.300 -0.000 0.000 2.573 14 C HA 0.065 4.674 4.460 -0.000 -0.149 0.273 14 C C 1.188 176.178 174.990 -0.000 0.000 1.346 14 C CA -0.531 58.487 59.018 -0.000 0.000 1.702 14 C CB 0.149 27.889 27.740 -0.000 0.000 1.751 14 C HN 0.118 8.348 8.230 -0.000 0.000 0.583 15 A N -0.507 122.313 122.820 -0.000 0.000 1.908 15 A HA -0.298 4.022 4.320 -0.000 0.000 0.218 15 A C 0.909 178.493 177.584 -0.000 0.000 1.181 15 A CA 2.497 54.534 52.037 -0.000 0.000 0.627 15 A CB -0.355 18.645 19.000 -0.000 0.000 0.818 15 A HN 0.159 8.241 8.150 -0.000 0.068 0.445 16 Q N -2.381 117.419 119.800 -0.000 0.000 2.534 16 Q HA 0.062 4.402 4.340 -0.000 0.000 0.252 16 Q C 0.420 176.420 176.000 -0.000 0.000 0.850 16 Q CA -0.355 55.448 55.803 -0.000 0.000 0.974 16 Q CB 1.393 30.131 28.738 -0.000 0.000 1.205 16 Q HN 0.185 8.455 8.270 -0.000 0.000 0.593 17 G N 0.754 109.554 108.800 -0.000 0.000 2.683 17 G HA2 0.203 4.163 3.960 -0.000 0.000 0.299 17 G HA3 0.203 4.163 3.960 -0.000 0.000 0.299 17 G C -0.678 174.222 174.900 -0.000 0.000 1.432 17 G CA -0.556 44.544 45.100 -0.000 0.000 0.978 17 G HN -0.060 8.230 8.290 -0.000 0.000 0.513 18 C N 4.090 123.390 119.300 -0.000 0.000 2.642 18 C HA -0.035 4.425 4.460 -0.000 0.000 0.420 18 C C 0.170 175.160 174.990 -0.000 0.000 1.349 18 C CA 0.533 59.551 59.018 -0.000 0.000 1.821 18 C CB -0.009 27.731 27.740 -0.000 0.000 2.637 18 C HN 0.558 8.788 8.230 -0.000 0.000 0.605 19 V N 5.718 125.632 119.914 -0.000 0.000 3.523 19 V HA 0.111 4.231 4.120 -0.000 0.000 0.255 19 V C -0.484 175.610 176.094 -0.000 0.000 1.226 19 V CA -0.503 61.797 62.300 -0.000 0.000 1.092 19 V CB 0.739 32.562 31.823 -0.000 0.000 0.817 19 V HN 0.646 8.836 8.190 -0.000 0.000 0.458 20 C N 1.168 120.468 119.300 -0.000 0.000 2.648 20 C HA -0.042 4.418 4.460 -0.000 0.000 0.415 20 C C 0.947 175.937 174.990 -0.000 0.000 1.366 20 C CA 0.995 60.013 59.018 -0.000 0.000 1.756 20 C CB 0.759 28.499 27.740 -0.000 0.000 2.549 20 C HN -0.012 8.218 8.230 -0.000 0.000 0.597 21 K N 6.096 126.496 120.400 -0.000 0.000 2.276 21 K HA 0.052 4.372 4.320 -0.000 0.000 0.198 21 K C 1.658 178.258 176.600 -0.000 0.000 1.052 21 K CA 1.306 57.593 56.287 -0.000 0.000 0.984 21 K CB 0.231 32.731 32.500 -0.000 0.000 0.836 21 K HN 0.479 8.729 8.250 -0.000 0.000 0.490 22 G N -0.079 108.721 108.800 -0.000 0.000 2.404 22 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.215 22 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.215 22 G C 0.371 175.271 174.900 -0.000 0.000 1.174 22 G CA 0.069 45.169 45.100 -0.000 0.000 0.780 22 G HN 0.146 8.436 8.290 -0.000 0.000 0.537 23 A N -0.381 122.439 122.820 -0.000 0.000 2.070 23 A HA -0.443 3.877 4.320 -0.000 0.000 0.231 23 A C -0.355 177.229 177.584 -0.000 0.000 0.501 23 A CA 1.500 53.537 52.037 -0.000 0.000 1.119 23 A CB -1.664 17.336 19.000 -0.000 0.000 1.430 23 A HN 0.412 8.562 8.150 -0.000 0.000 0.706 24 A N -3.510 119.310 122.820 -0.000 0.000 2.470 24 A HA 0.258 4.578 4.320 -0.000 0.000 0.251 24 A C -0.573 177.011 177.584 -0.000 0.000 1.245 24 A CA 0.101 52.138 52.037 -0.000 0.000 0.932 24 A CB 0.291 19.291 19.000 -0.000 0.000 1.037 24 A HN 0.259 8.409 8.150 -0.000 0.000 0.522 25 D N -2.548 117.852 120.400 -0.000 0.000 2.971 25 D HA 0.011 4.651 4.640 -0.000 0.000 0.221 25 D C -1.032 175.268 176.300 -0.000 0.000 1.406 25 D CA 0.436 54.436 54.000 -0.000 0.000 1.328 25 D CB 1.123 41.923 40.800 -0.000 0.000 1.369 25 D HN -0.157 8.213 8.370 -0.000 0.000 0.364 26 K N -0.146 120.254 120.400 -0.000 0.000 2.523 26 K HA 0.337 4.657 4.320 -0.000 0.000 0.257 26 K C -1.820 174.780 176.600 -0.000 0.000 0.932 26 K CA -0.324 55.963 56.287 -0.000 0.000 0.812 26 K CB 1.615 34.115 32.500 -0.000 0.000 1.326 26 K HN -0.219 8.031 8.250 -0.000 0.000 0.433 27 C N 1.085 120.385 119.300 -0.000 0.000 2.667 27 C HA 0.449 4.909 4.460 -0.000 0.000 0.323 27 C C 0.261 175.251 174.990 -0.000 0.000 1.214 27 C CA -0.875 58.143 59.018 -0.000 0.000 1.721 27 C CB 1.876 29.616 27.740 -0.000 0.000 2.275 27 C HN 0.402 8.632 8.230 -0.000 0.000 0.491 28 T N -0.503 114.051 114.554 -0.000 0.000 3.269 28 T HA 0.218 4.568 4.350 -0.000 0.000 0.269 28 T C 0.179 174.879 174.700 -0.000 0.000 0.993 28 T CA 0.622 62.722 62.100 -0.000 0.000 0.909 28 T CB -0.582 68.286 68.868 -0.000 0.000 1.115 28 T HN 0.338 8.578 8.240 -0.000 0.000 0.543 29 C N -0.868 118.432 119.300 -0.000 0.000 3.294 29 C HA 0.370 4.830 4.460 -0.000 0.000 0.441 29 C C 0.752 175.742 174.990 -0.000 0.000 1.364 29 C CA -0.668 58.350 59.018 -0.000 0.000 2.059 29 C CB 1.265 29.005 27.740 -0.000 0.000 2.925 29 C HN -0.348 7.882 8.230 -0.000 0.000 0.633 30 C N 2.873 122.173 119.300 -0.000 0.000 2.563 30 C HA 0.263 4.723 4.460 -0.000 0.000 0.307 30 C C 0.710 175.700 174.990 -0.000 0.000 1.371 30 C CA -0.090 58.928 59.018 -0.000 0.000 1.772 30 C CB 0.870 28.610 27.740 -0.000 0.000 2.283 30 C HN 0.164 8.394 8.230 -0.000 0.000 0.570 31 A N 0.000 122.820 122.820 -0.000 0.000 2.254 31 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 31 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 31 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 31 A HN 0.000 8.150 8.150 -0.000 0.000 0.486