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 1fdn_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVINEACIS CGACEPECPV NAISSGDDRY VIDADTCIDC GACAGVCPVD DATA SEQUENCE APVQA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.704 177.584 0.200 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 Y N -0.074 120.231 120.300 0.010 0.000 2.354 2 Y HA 0.645 5.195 4.550 0.000 0.000 0.322 2 Y C 0.529 176.437 175.900 0.014 0.000 1.253 2 Y CA -0.507 57.599 58.100 0.010 0.000 1.272 2 Y CB 1.879 40.345 38.460 0.011 0.000 1.255 2 Y HN 0.837 nan 8.280 nan 0.000 0.500 3 V N 4.193 124.179 119.914 0.120 0.000 2.760 3 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 3 V C -0.864 175.282 176.094 0.087 0.000 1.077 3 V CA -0.928 61.422 62.300 0.084 0.000 0.910 3 V CB 1.633 33.476 31.823 0.034 0.000 1.008 3 V HN 0.628 nan 8.190 nan 0.000 0.424 4 I N 6.998 127.622 120.570 0.090 0.000 2.396 4 I HA 0.280 4.450 4.170 -0.000 0.000 0.289 4 I C 0.468 176.621 176.117 0.059 0.000 1.056 4 I CA -0.166 61.185 61.300 0.085 0.000 1.365 4 I CB 0.978 39.041 38.000 0.104 0.000 1.407 4 I HN 0.893 nan 8.210 nan 0.000 0.509 5 N N 4.897 123.623 118.700 0.044 0.000 2.431 5 N HA 0.093 4.833 4.740 -0.000 0.000 0.289 5 N C 0.442 175.971 175.510 0.032 0.000 1.277 5 N CA -0.427 52.641 53.050 0.030 0.000 0.972 5 N CB 0.295 38.792 38.487 0.016 0.000 1.143 5 N HN 0.433 nan 8.380 nan 0.000 0.578 6 E N -1.349 118.865 120.200 0.024 0.000 2.409 6 E HA -0.024 4.326 4.350 -0.000 0.000 0.198 6 E C 1.297 177.912 176.600 0.024 0.000 1.024 6 E CA 0.699 57.114 56.400 0.024 0.000 0.861 6 E CB -0.235 29.475 29.700 0.017 0.000 0.788 6 E HN 0.649 nan 8.360 nan 0.000 0.521 7 A N 0.849 123.681 122.820 0.021 0.000 2.121 7 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 7 A C 1.322 178.918 177.584 0.020 0.000 1.154 7 A CA 0.095 52.142 52.037 0.017 0.000 0.679 7 A CB -0.605 18.403 19.000 0.013 0.000 0.795 7 A HN 0.414 nan 8.150 nan 0.000 0.458 8 C N 1.283 120.601 119.300 0.030 0.000 2.523 8 C HA 0.213 4.673 4.460 -0.000 0.000 0.406 8 C C 1.623 176.634 174.990 0.035 0.000 1.449 8 C CA 0.370 59.408 59.018 0.033 0.000 1.588 8 C CB -1.382 26.399 27.740 0.068 0.000 2.514 8 C HN 0.625 nan 8.230 nan 0.000 0.606 9 I N 2.889 123.468 120.570 0.015 0.000 3.904 9 I HA 0.252 4.421 4.170 -0.000 0.000 0.333 9 I C 0.963 177.101 176.117 0.034 0.000 1.361 9 I CA 0.059 61.371 61.300 0.020 0.000 1.116 9 I CB -0.541 37.461 38.000 0.003 0.000 1.028 9 I HN 0.680 nan 8.210 nan 0.000 0.398 10 S N 0.979 116.712 115.700 0.055 0.000 3.614 10 S HA -0.224 4.246 4.470 -0.000 0.000 0.360 10 S C 1.501 176.116 174.600 0.025 0.000 1.023 10 S CA 0.887 59.170 58.200 0.139 0.000 1.114 10 S CB -2.148 61.206 63.200 0.257 0.000 0.907 10 S HN 0.913 nan 8.310 nan 0.000 0.470 11 C N -0.369 118.858 119.300 -0.122 0.000 2.448 11 C HA 0.435 4.895 4.460 -0.000 0.000 0.280 11 C C 2.454 177.341 174.990 -0.171 0.000 1.398 11 C CA 0.767 59.719 59.018 -0.110 0.000 1.774 11 C CB -1.455 26.224 27.740 -0.102 0.000 1.888 11 C HN 1.887 nan 8.230 nan 0.000 0.519 12 G N 0.264 108.786 108.800 -0.463 0.000 2.179 12 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.260 12 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.260 12 G C 1.246 175.993 174.900 -0.255 0.000 0.977 12 G CA 0.842 45.678 45.100 -0.439 0.000 0.641 12 G HN 1.450 nan 8.290 nan 0.000 0.533 13 A N -0.023 122.668 122.820 -0.214 0.000 2.019 13 A HA 0.089 4.409 4.320 -0.000 0.000 0.219 13 A C 2.771 180.288 177.584 -0.111 0.000 1.164 13 A CA 2.559 54.522 52.037 -0.124 0.000 0.644 13 A CB -1.043 17.898 19.000 -0.098 0.000 0.805 13 A HN 1.724 nan 8.150 nan 0.000 0.449 14 C N -1.353 117.854 119.300 -0.156 0.000 2.467 14 C HA 0.096 4.556 4.460 -0.000 0.000 0.279 14 C C 2.321 177.280 174.990 -0.053 0.000 1.347 14 C CA 0.747 59.705 59.018 -0.100 0.000 1.748 14 C CB -1.235 26.444 27.740 -0.101 0.000 1.977 14 C HN 0.705 nan 8.230 nan 0.000 0.501 15 E N 2.723 122.903 120.200 -0.034 0.000 2.049 15 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 15 E C -0.497 176.120 176.600 0.028 0.000 1.007 15 E CA 2.057 58.490 56.400 0.055 0.000 0.809 15 E CB -0.785 29.013 29.700 0.162 0.000 0.749 15 E HN 0.493 nan 8.360 nan 0.000 0.450 16 P HA -0.119 nan 4.420 nan 0.000 0.222 16 P C 0.575 177.870 177.300 -0.008 0.000 1.147 16 P CA 1.032 64.135 63.100 0.005 0.000 0.790 16 P CB 0.081 31.781 31.700 0.001 0.000 0.780 17 E N -1.354 118.835 120.200 -0.018 0.000 2.442 17 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 17 E C 0.496 177.076 176.600 -0.033 0.000 1.030 17 E CA 0.011 56.395 56.400 -0.028 0.000 0.869 17 E CB -0.923 28.755 29.700 -0.037 0.000 0.857 17 E HN 0.166 nan 8.360 nan 0.000 0.505 18 C N 4.380 123.663 119.300 -0.029 0.000 2.651 18 C HA 0.080 4.540 4.460 -0.000 0.000 0.410 18 C C -0.587 174.387 174.990 -0.028 0.000 1.372 18 C CA -1.413 57.584 59.018 -0.036 0.000 1.707 18 C CB 0.176 27.903 27.740 -0.021 0.000 2.501 18 C HN 0.187 nan 8.230 nan 0.000 0.598 19 P HA -0.082 nan 4.420 nan 0.000 0.225 19 P C 0.727 178.017 177.300 -0.018 0.000 1.148 19 P CA 1.704 64.789 63.100 -0.025 0.000 0.779 19 P CB -0.156 31.526 31.700 -0.030 0.000 0.780 20 V N -5.039 114.864 119.914 -0.018 0.000 3.176 20 V HA 0.366 4.486 4.120 -0.000 0.000 0.332 20 V C -0.171 175.920 176.094 -0.004 0.000 1.414 20 V CA -0.486 61.808 62.300 -0.010 0.000 1.133 20 V CB -1.711 30.105 31.823 -0.010 0.000 1.088 20 V HN -0.039 nan 8.190 nan 0.000 0.473 21 N N 0.788 119.487 118.700 -0.002 0.000 2.735 21 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 21 N C 0.943 176.459 175.510 0.011 0.000 1.083 21 N CA 0.793 53.847 53.050 0.006 0.000 0.703 21 N CB -1.145 37.346 38.487 0.006 0.000 1.005 21 N HN 0.839 nan 8.380 nan 0.000 0.550 22 A N -0.532 122.294 122.820 0.009 0.000 2.218 22 A HA 0.250 4.569 4.320 -0.000 0.000 0.209 22 A C 0.731 178.334 177.584 0.032 0.000 1.168 22 A CA 0.303 52.350 52.037 0.016 0.000 0.804 22 A CB 0.287 19.294 19.000 0.011 0.000 0.834 22 A HN 0.425 nan 8.150 nan 0.000 0.482 23 I N 1.200 121.798 120.570 0.046 0.000 2.392 23 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 23 I C 0.163 176.335 176.117 0.092 0.000 0.985 23 I CA -0.335 61.017 61.300 0.087 0.000 1.221 23 I CB 1.901 39.969 38.000 0.114 0.000 1.366 23 I HN 0.268 nan 8.210 nan 0.000 0.467 24 S N 3.026 118.766 115.700 0.068 0.000 2.627 24 S HA 0.460 4.930 4.470 -0.000 0.000 0.283 24 S C -0.587 173.872 174.600 -0.235 0.000 1.127 24 S CA -0.816 57.373 58.200 -0.019 0.000 0.863 24 S CB 1.792 64.966 63.200 -0.043 0.000 1.121 24 S HN 0.491 nan 8.310 nan 0.000 0.479 25 S N 0.036 115.447 115.700 -0.481 0.000 2.528 25 S HA 0.625 5.095 4.470 -0.000 0.000 0.277 25 S C 0.415 174.740 174.600 -0.459 0.000 1.297 25 S CA 0.144 57.776 58.200 -0.946 0.000 1.052 25 S CB -0.381 62.408 63.200 -0.685 0.000 0.917 25 S HN 1.088 nan 8.310 nan 0.000 0.492 26 G N 2.411 110.973 108.800 -0.398 0.000 3.175 26 G HA2 0.410 4.370 3.960 -0.000 0.000 0.255 26 G HA3 0.410 4.370 3.960 -0.000 0.000 0.255 26 G C -1.323 173.500 174.900 -0.128 0.000 1.352 26 G CA -0.669 44.322 45.100 -0.182 0.000 1.037 26 G HN 0.664 nan 8.290 nan 0.000 0.556 27 D N 0.637 120.995 120.400 -0.069 0.000 2.312 27 D HA 0.224 4.864 4.640 -0.000 0.000 0.252 27 D C 0.021 176.310 176.300 -0.019 0.000 1.150 27 D CA 0.286 54.262 54.000 -0.040 0.000 0.870 27 D CB 1.561 42.346 40.800 -0.026 0.000 1.153 27 D HN 0.497 nan 8.370 nan 0.000 0.457 28 D N 0.438 120.836 120.400 -0.003 0.000 3.000 28 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 28 D C 0.549 176.877 176.300 0.048 0.000 1.381 28 D CA 1.344 55.356 54.000 0.020 0.000 2.051 28 D CB -0.071 40.739 40.800 0.017 0.000 1.331 28 D HN 0.671 nan 8.370 nan 0.000 0.502 29 R N -0.763 119.768 120.500 0.053 0.000 2.752 29 R HA 0.542 4.882 4.340 -0.000 0.000 0.271 29 R C -0.993 175.381 176.300 0.124 0.000 1.026 29 R CA -0.820 55.358 56.100 0.130 0.000 0.901 29 R CB 0.625 30.989 30.300 0.107 0.000 1.243 29 R HN -0.079 nan 8.270 nan 0.000 0.463 30 Y N 0.263 120.570 120.300 0.011 0.000 2.357 30 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 30 Y C 0.438 176.348 175.900 0.015 0.000 1.260 30 Y CA 0.085 58.192 58.100 0.012 0.000 1.425 30 Y CB 1.274 39.741 38.460 0.011 0.000 1.326 30 Y HN 0.355 nan 8.280 nan 0.000 0.580 31 V N 2.583 122.558 119.914 0.101 0.000 2.789 31 V HA 0.489 4.609 4.120 -0.000 0.000 0.311 31 V C -0.492 175.646 176.094 0.075 0.000 1.073 31 V CA -1.263 61.077 62.300 0.066 0.000 0.921 31 V CB 2.019 33.852 31.823 0.017 0.000 1.009 31 V HN 0.510 nan 8.190 nan 0.000 0.426 32 I N 2.305 122.918 120.570 0.072 0.000 2.359 32 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 32 I C -0.276 175.869 176.117 0.047 0.000 0.987 32 I CA -0.219 61.121 61.300 0.066 0.000 1.225 32 I CB 1.561 39.613 38.000 0.087 0.000 1.366 32 I HN 0.722 nan 8.210 nan 0.000 0.466 33 D N 5.637 126.059 120.400 0.036 0.000 2.344 33 D HA 0.185 4.825 4.640 -0.000 0.000 0.253 33 D C 0.881 177.200 176.300 0.032 0.000 1.255 33 D CA -0.059 53.957 54.000 0.027 0.000 0.894 33 D CB 1.494 42.306 40.800 0.019 0.000 1.067 33 D HN 0.626 nan 8.370 nan 0.000 0.492 34 A N 4.026 126.867 122.820 0.034 0.000 2.121 34 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 34 A C 1.487 179.090 177.584 0.030 0.000 1.154 34 A CA 0.789 52.849 52.037 0.039 0.000 0.679 34 A CB 0.021 19.041 19.000 0.035 0.000 0.795 34 A HN 0.533 nan 8.150 nan 0.000 0.458 35 D N -1.189 119.224 120.400 0.022 0.000 2.349 35 D HA 0.046 4.686 4.640 -0.000 0.000 0.224 35 D C 0.973 177.283 176.300 0.016 0.000 1.029 35 D CA 1.038 55.049 54.000 0.018 0.000 0.879 35 D CB 0.317 41.125 40.800 0.013 0.000 0.906 35 D HN 0.391 nan 8.370 nan 0.000 0.528 36 T N -0.930 113.635 114.554 0.018 0.000 2.964 36 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 36 T C 0.893 175.601 174.700 0.014 0.000 0.982 36 T CA -0.322 61.786 62.100 0.013 0.000 0.959 36 T CB 0.441 69.315 68.868 0.010 0.000 1.141 36 T HN 0.179 nan 8.240 nan 0.000 0.494 37 C N 4.019 123.332 119.300 0.022 0.000 2.596 37 C HA 0.237 4.697 4.460 -0.000 0.000 0.414 37 C C 1.251 176.256 174.990 0.025 0.000 1.396 37 C CA -0.469 58.562 59.018 0.022 0.000 1.698 37 C CB -1.391 26.382 27.740 0.054 0.000 2.572 37 C HN 0.546 nan 8.230 nan 0.000 0.604 38 I N 1.907 122.480 120.570 0.004 0.000 3.816 38 I HA 0.407 4.577 4.170 -0.000 0.000 0.334 38 I C 0.450 176.577 176.117 0.018 0.000 1.551 38 I CA -0.121 61.187 61.300 0.012 0.000 1.153 38 I CB -0.775 37.224 38.000 -0.001 0.000 1.197 38 I HN 0.565 nan 8.210 nan 0.000 0.439 39 D N 0.629 121.050 120.400 0.035 0.000 2.837 39 D HA -0.242 4.398 4.640 -0.000 0.000 0.230 39 D C 1.532 177.817 176.300 -0.024 0.000 1.152 39 D CA 1.211 55.272 54.000 0.101 0.000 0.736 39 D CB -1.423 39.501 40.800 0.207 0.000 1.084 39 D HN 0.811 nan 8.370 nan 0.000 0.429 40 C N -1.734 117.473 119.300 -0.156 0.000 2.448 40 C HA 0.371 4.831 4.460 -0.000 0.000 0.280 40 C C 2.316 177.193 174.990 -0.188 0.000 1.398 40 C CA 1.044 59.984 59.018 -0.131 0.000 1.774 40 C CB -0.604 27.067 27.740 -0.115 0.000 1.888 40 C HN 0.864 nan 8.230 nan 0.000 0.519 41 G N 0.332 108.845 108.800 -0.477 0.000 2.184 41 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.264 41 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.264 41 G C 1.316 176.073 174.900 -0.239 0.000 0.975 41 G CA 0.989 45.843 45.100 -0.411 0.000 0.642 41 G HN 1.428 nan 8.290 nan 0.000 0.536 42 A N 0.158 122.854 122.820 -0.205 0.000 1.908 42 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 42 A C 2.904 180.425 177.584 -0.105 0.000 1.181 42 A CA 2.782 54.746 52.037 -0.120 0.000 0.627 42 A CB -1.305 17.635 19.000 -0.100 0.000 0.818 42 A HN 1.759 nan 8.150 nan 0.000 0.445 43 C N -1.315 117.901 119.300 -0.139 0.000 2.429 43 C HA 0.209 4.669 4.460 -0.000 0.000 0.277 43 C C 2.886 177.850 174.990 -0.043 0.000 1.262 43 C CA 0.402 59.368 59.018 -0.087 0.000 1.733 43 C CB -1.558 26.132 27.740 -0.083 0.000 2.010 43 C HN 0.684 nan 8.230 nan 0.000 0.483 44 A N 1.648 124.456 122.820 -0.020 0.000 1.972 44 A HA 0.211 4.531 4.320 -0.000 0.000 0.219 44 A C 2.484 180.080 177.584 0.019 0.000 1.169 44 A CA 1.936 54.005 52.037 0.052 0.000 0.635 44 A CB -1.462 17.635 19.000 0.162 0.000 0.810 44 A HN 0.718 nan 8.150 nan 0.000 0.446 45 G N -0.472 108.326 108.800 -0.005 0.000 2.443 45 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.219 45 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.219 45 G C 1.237 176.127 174.900 -0.016 0.000 1.131 45 G CA 1.472 46.567 45.100 -0.008 0.000 0.775 45 G HN 1.063 nan 8.290 nan 0.000 0.547 46 V N -2.688 117.210 119.914 -0.027 0.000 3.483 46 V HA 0.366 4.486 4.120 -0.000 0.000 0.301 46 V C 0.794 176.865 176.094 -0.038 0.000 1.389 46 V CA -1.095 61.185 62.300 -0.033 0.000 1.101 46 V CB -0.777 31.020 31.823 -0.042 0.000 0.971 46 V HN 0.174 nan 8.190 nan 0.000 0.434 47 C N 4.494 123.777 119.300 -0.029 0.000 2.373 47 C HA 0.541 5.001 4.460 -0.000 0.000 0.354 47 C C 0.379 175.356 174.990 -0.022 0.000 1.249 47 C CA -1.032 57.967 59.018 -0.032 0.000 1.784 47 C CB 1.000 28.730 27.740 -0.016 0.000 2.408 47 C HN 0.529 nan 8.230 nan 0.000 0.542 48 P HA -0.119 nan 4.420 nan 0.000 0.218 48 P C 0.946 178.239 177.300 -0.011 0.000 1.148 48 P CA 1.931 65.020 63.100 -0.019 0.000 0.822 48 P CB -0.118 31.568 31.700 -0.023 0.000 0.784 49 V N -4.470 115.438 119.914 -0.011 0.000 3.542 49 V HA 0.300 4.420 4.120 -0.000 0.000 0.296 49 V C 0.410 176.506 176.094 0.004 0.000 1.364 49 V CA 0.351 62.649 62.300 -0.003 0.000 1.118 49 V CB -1.358 30.463 31.823 -0.003 0.000 0.972 49 V HN -0.004 nan 8.190 nan 0.000 0.430 50 D N 0.702 121.106 120.400 0.007 0.000 2.689 50 D HA -0.249 4.391 4.640 -0.000 0.000 0.237 50 D C 1.264 177.581 176.300 0.027 0.000 1.148 50 D CA 0.921 54.933 54.000 0.020 0.000 0.656 50 D CB -0.851 39.959 40.800 0.018 0.000 1.050 50 D HN 0.718 nan 8.370 nan 0.000 0.426 51 A N -0.651 122.185 122.820 0.026 0.000 1.968 51 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 51 A C -1.457 176.162 177.584 0.059 0.000 1.169 51 A CA 0.465 52.522 52.037 0.034 0.000 0.638 51 A CB -0.298 18.719 19.000 0.028 0.000 0.812 51 A HN 0.370 nan 8.150 nan 0.000 0.446 52 P HA 0.313 nan 4.420 nan 0.000 0.271 52 P C -0.684 176.721 177.300 0.175 0.000 1.226 52 P CA 0.127 63.339 63.100 0.186 0.000 0.765 52 P CB 1.214 33.058 31.700 0.239 0.000 0.835 53 V N 1.027 120.956 119.914 0.025 0.000 2.789 53 V HA 0.492 4.612 4.120 -0.000 0.000 0.311 53 V C -0.348 175.411 176.094 -0.558 0.000 1.073 53 V CA -1.288 60.888 62.300 -0.207 0.000 0.921 53 V CB 1.842 33.595 31.823 -0.117 0.000 1.009 53 V HN 0.359 nan 8.190 nan 0.000 0.426 54 Q N 2.028 121.278 119.800 -0.916 0.000 2.297 54 Q HA 0.638 4.978 4.340 -0.000 0.000 0.267 54 Q C -0.000 175.786 176.000 -0.357 0.000 1.006 54 Q CA 0.339 55.604 55.803 -0.897 0.000 0.896 54 Q CB 1.141 29.430 28.738 -0.748 0.000 1.186 54 Q HN 1.231 nan 8.270 nan 0.000 0.392 55 A N 0.000 122.684 122.820 -0.226 0.000 2.254 55 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 55 A CA 0.000 51.972 52.037 -0.109 0.000 0.836 55 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 55 A HN 0.000 nan 8.150 nan 0.000 0.486