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 2fdn_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 4.409 4.320 0.149 0.000 0.244 1 A C 0.000 177.697 177.584 0.189 0.000 1.274 1 A CA 0.000 52.117 52.037 0.133 0.000 0.836 1 A CB 0.000 19.047 19.000 0.078 0.000 0.831 2 Y N 2.724 123.030 120.300 0.010 0.000 2.300 2 Y HA 0.552 5.280 4.550 0.009 -0.173 0.328 2 Y C -0.465 175.443 175.900 0.014 0.000 1.270 2 Y CA 0.266 58.372 58.100 0.011 0.000 1.352 2 Y CB 1.661 40.127 38.460 0.011 0.000 1.286 2 Y HN -0.366 8.171 8.280 0.427 0.000 0.536 3 V N -0.623 119.358 119.914 0.112 0.000 2.789 3 V HA 0.313 4.489 4.120 0.094 0.000 0.311 3 V C -1.842 174.303 176.094 0.085 0.000 1.073 3 V CA -3.273 59.075 62.300 0.079 0.000 0.921 3 V CB 4.244 36.085 31.823 0.031 0.000 1.009 3 V HN 0.488 8.707 8.190 0.047 0.000 0.426 4 I N 6.299 126.921 120.570 0.086 0.000 2.281 4 I HA 0.045 4.268 4.170 0.089 0.000 0.293 4 I C 0.269 176.421 176.117 0.058 0.000 1.085 4 I CA 0.156 61.506 61.300 0.084 0.000 1.257 4 I CB -0.166 37.897 38.000 0.104 0.000 1.430 4 I HN 0.339 8.600 8.210 0.084 0.000 0.489 5 N N 9.402 128.126 118.700 0.040 0.000 2.285 5 N HA -0.037 4.703 4.740 -0.000 0.000 0.262 5 N C 1.606 177.133 175.510 0.029 0.000 1.299 5 N CA -0.242 52.824 53.050 0.025 0.000 0.930 5 N CB -0.015 38.479 38.487 0.012 0.000 1.157 5 N HN 0.278 nan 8.380 nan 0.000 0.532 6 E N -1.060 119.152 120.200 0.021 0.000 2.533 6 E HA -0.141 4.209 4.350 -0.000 0.000 0.201 6 E C -0.522 176.090 176.600 0.021 0.000 1.097 6 E CA 0.236 56.649 56.400 0.021 0.000 0.887 6 E CB -0.477 29.232 29.700 0.015 0.000 0.855 6 E HN 0.462 nan 8.360 nan 0.000 0.540 7 A N -2.012 120.820 122.820 0.020 0.000 2.095 7 A HA 0.056 4.384 4.320 0.014 0.000 0.212 7 A C 0.366 177.961 177.584 0.018 0.000 1.162 7 A CA 0.054 52.100 52.037 0.016 0.000 0.753 7 A CB 0.417 19.424 19.000 0.012 0.000 0.840 7 A HN -0.505 7.737 8.150 0.019 -0.080 0.468 8 C N -0.931 118.385 119.300 0.026 0.000 2.465 8 C HA -0.245 4.219 4.460 0.007 0.000 0.402 8 C C 1.282 176.289 174.990 0.028 0.000 1.448 8 C CA 1.568 60.602 59.018 0.026 0.000 1.589 8 C CB -0.590 27.186 27.740 0.061 0.000 2.535 8 C HN -0.518 7.693 8.230 0.032 0.038 0.600 9 I N 1.768 122.341 120.570 0.005 0.000 3.956 9 I HA 0.079 4.262 4.170 0.022 0.000 0.333 9 I C -0.705 175.422 176.117 0.016 0.000 1.302 9 I CA -0.470 60.835 61.300 0.009 0.000 1.122 9 I CB 0.108 38.105 38.000 -0.005 0.000 1.013 9 I HN 0.123 8.324 8.210 -0.015 0.000 0.405 10 S N -0.253 115.455 115.700 0.014 0.000 3.749 10 S HA -0.255 nan 4.470 nan 0.000 0.348 10 S C 0.906 175.490 174.600 -0.027 0.000 1.045 10 S CA 1.100 59.346 58.200 0.077 0.000 1.051 10 S CB -1.716 61.605 63.200 0.201 0.000 0.898 10 S HN -0.064 8.182 8.310 -0.004 0.061 0.472 11 C N -2.280 116.924 119.300 -0.161 0.000 2.468 11 C HA 0.013 4.435 4.460 -0.063 0.000 0.277 11 C C 1.377 176.252 174.990 -0.192 0.000 1.400 11 C CA -0.732 58.207 59.018 -0.131 0.000 1.770 11 C CB -0.468 27.205 27.740 -0.112 0.000 1.905 11 C HN 0.205 8.321 8.230 -0.191 0.000 0.519 12 G N 0.771 109.282 108.800 -0.482 0.000 2.179 12 G HA2 -0.349 3.100 3.960 -0.851 0.000 0.260 12 G HA3 -0.349 3.517 3.960 -0.157 0.000 0.260 12 G C 0.767 175.516 174.900 -0.252 0.000 0.977 12 G CA 0.368 45.205 45.100 -0.437 0.000 0.641 12 G HN -0.224 7.597 8.290 -0.718 0.038 0.533 13 A N 0.050 122.744 122.820 -0.210 0.000 1.972 13 A HA -0.244 4.027 4.320 -0.082 0.000 0.219 13 A C 0.392 177.918 177.584 -0.095 0.000 1.169 13 A CA 2.596 54.564 52.037 -0.115 0.000 0.635 13 A CB -0.274 18.670 19.000 -0.092 0.000 0.810 13 A HN -0.513 7.444 8.150 -0.241 0.048 0.446 14 C N -5.402 113.820 119.300 -0.130 0.000 2.464 14 C HA -0.179 4.244 4.460 -0.061 0.000 0.278 14 C C 1.179 176.151 174.990 -0.030 0.000 1.375 14 C CA 0.043 59.016 59.018 -0.075 0.000 1.761 14 C CB -1.575 26.120 27.740 -0.075 0.000 1.944 14 C HN 0.040 8.123 8.230 -0.197 0.029 0.509 15 E N 1.947 122.146 120.200 -0.002 0.000 2.058 15 E HA -0.161 4.241 4.350 0.087 0.000 0.194 15 E C -0.355 176.267 176.600 0.037 0.000 0.997 15 E CA 4.144 60.587 56.400 0.072 0.000 0.801 15 E CB -1.381 28.428 29.700 0.181 0.000 0.746 15 E HN -0.595 7.701 8.360 -0.043 0.038 0.450 16 P HA -0.063 4.366 4.420 0.015 0.000 0.229 16 P C -0.042 177.256 177.300 -0.003 0.000 1.160 16 P CA 1.113 64.219 63.100 0.009 0.000 0.777 16 P CB -0.435 31.268 31.700 0.006 0.000 0.814 17 E N -3.039 117.154 120.200 -0.012 0.000 2.447 17 E HA 0.004 nan 4.350 nan 0.000 0.195 17 E C 0.189 176.772 176.600 -0.028 0.000 1.028 17 E CA -0.350 56.037 56.400 -0.022 0.000 0.876 17 E CB 0.159 29.839 29.700 -0.033 0.000 0.885 17 E HN -0.508 7.673 8.360 -0.012 0.172 0.500 18 C N 3.317 122.603 119.300 -0.023 0.000 2.651 18 C HA 0.218 4.649 4.460 -0.049 0.000 0.410 18 C C 0.077 175.052 174.990 -0.025 0.000 1.372 18 C CA -2.235 56.765 59.018 -0.031 0.000 1.707 18 C CB -0.236 27.494 27.740 -0.017 0.000 2.501 18 C HN -0.403 7.777 8.230 -0.013 0.042 0.598 19 P HA -0.033 4.375 4.420 -0.020 0.000 0.226 19 P C -0.842 176.448 177.300 -0.017 0.000 1.153 19 P CA 1.573 64.659 63.100 -0.024 0.000 0.777 19 P CB -0.138 31.545 31.700 -0.029 0.000 0.794 20 V N -7.154 112.751 119.914 -0.016 0.000 3.276 20 V HA 0.239 4.354 4.120 -0.008 0.000 0.319 20 V C -0.983 175.109 176.094 -0.003 0.000 1.427 20 V CA -1.291 61.004 62.300 -0.009 0.000 1.102 20 V CB 0.390 32.207 31.823 -0.010 0.000 1.020 20 V HN -0.746 7.373 8.190 -0.021 0.059 0.456 21 N N 0.340 119.040 118.700 -0.002 0.000 2.727 21 N HA -0.379 nan 4.740 nan 0.000 0.249 21 N C -0.186 175.330 175.510 0.010 0.000 1.048 21 N CA 0.861 53.914 53.050 0.006 0.000 0.714 21 N CB -1.687 36.804 38.487 0.005 0.000 0.959 21 N HN -0.425 7.952 8.380 -0.005 0.000 0.544 22 A N -3.602 119.224 122.820 0.010 0.000 2.275 22 A HA 0.052 4.381 4.320 0.013 0.000 0.212 22 A C -1.658 175.943 177.584 0.029 0.000 1.201 22 A CA 0.216 52.262 52.037 0.015 0.000 0.843 22 A CB 1.231 20.238 19.000 0.011 0.000 0.873 22 A HN -0.453 7.700 8.150 0.005 0.000 0.492 23 I N -2.493 118.102 120.570 0.042 0.000 2.460 23 I HA 0.609 5.028 4.170 0.075 -0.204 0.298 23 I C -0.291 175.870 176.117 0.072 0.000 0.989 23 I CA -1.015 60.332 61.300 0.079 0.000 1.173 23 I CB 2.429 40.499 38.000 0.116 0.000 1.338 23 I HN -0.585 7.589 8.210 0.037 0.059 0.456 24 S N 4.310 120.034 115.700 0.040 0.000 2.588 24 S HA 0.377 nan 4.470 nan 0.000 0.275 24 S C -0.125 174.298 174.600 -0.295 0.000 1.130 24 S CA -0.629 57.534 58.200 -0.061 0.000 0.855 24 S CB 2.153 65.311 63.200 -0.070 0.000 1.116 24 S HN 0.295 8.632 8.310 0.044 0.000 0.472 25 S N 2.698 118.074 115.700 -0.540 0.000 2.488 25 S HA 0.402 4.872 4.470 -0.000 0.000 0.278 25 S C 0.870 175.215 174.600 -0.425 0.000 1.259 25 S CA -0.670 56.953 58.200 -0.961 0.000 1.061 25 S CB -0.360 62.325 63.200 -0.859 0.000 0.910 25 S HN 0.486 nan 8.310 nan 0.000 0.491 26 G N 1.787 110.394 108.800 -0.323 0.000 2.525 26 G HA2 0.038 3.998 3.960 -0.000 0.000 0.287 26 G HA3 0.038 3.998 3.960 -0.000 0.000 0.287 26 G C -0.143 174.688 174.900 -0.115 0.000 1.350 26 G CA -0.676 44.334 45.100 -0.149 0.000 1.039 26 G HN -0.058 nan 8.290 nan 0.000 0.513 27 D N -1.747 118.615 120.400 -0.063 0.000 2.234 27 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 27 D C 0.579 176.863 176.300 -0.026 0.000 0.962 27 D CA 0.336 54.310 54.000 -0.043 0.000 0.855 27 D CB 0.430 41.213 40.800 -0.028 0.000 0.951 27 D HN 0.000 nan 8.370 nan 0.000 0.500 28 D N -0.739 119.652 120.400 -0.016 0.000 2.455 28 D HA 0.096 4.736 4.640 -0.000 0.000 0.228 28 D C -0.022 176.294 176.300 0.027 0.000 1.070 28 D CA 0.112 54.116 54.000 0.006 0.000 0.881 28 D CB 0.869 41.676 40.800 0.011 0.000 1.087 28 D HN 0.110 nan 8.370 nan 0.000 0.498 29 R N -3.805 116.712 120.500 0.029 0.000 2.921 29 R HA 0.189 4.529 4.340 -0.000 0.000 0.268 29 R C -1.855 174.501 176.300 0.094 0.000 1.008 29 R CA -0.754 55.413 56.100 0.112 0.000 0.876 29 R CB 0.846 31.215 30.300 0.116 0.000 1.395 29 R HN -0.702 nan 8.270 nan 0.000 0.443 30 Y N -1.352 118.955 120.300 0.011 0.000 2.298 30 Y HA 0.114 4.770 4.550 0.010 -0.100 0.329 30 Y C -0.207 175.702 175.900 0.015 0.000 1.293 30 Y CA 0.667 58.775 58.100 0.012 0.000 1.388 30 Y CB 1.579 40.046 38.460 0.012 0.000 1.309 30 Y HN -0.032 8.570 8.280 0.537 0.000 0.544 31 V N 1.642 121.617 119.914 0.102 0.000 2.888 31 V HA 0.282 nan 4.120 nan 0.000 0.309 31 V C -1.603 174.530 176.094 0.065 0.000 1.114 31 V CA -1.136 61.202 62.300 0.063 0.000 0.940 31 V CB 4.427 36.249 31.823 -0.001 0.000 1.021 31 V HN 0.574 8.813 8.190 0.081 0.000 0.426 32 I N 3.867 124.477 120.570 0.066 0.000 2.359 32 I HA 0.404 4.782 4.170 0.059 -0.172 0.294 32 I C -0.573 175.569 176.117 0.043 0.000 0.987 32 I CA -1.085 60.252 61.300 0.061 0.000 1.225 32 I CB 2.112 40.161 38.000 0.083 0.000 1.366 32 I HN 0.129 8.379 8.210 0.067 0.000 0.466 33 D N 7.756 128.175 120.400 0.033 0.000 2.359 33 D HA 0.000 4.653 4.640 0.021 0.000 0.250 33 D C -0.072 176.246 176.300 0.029 0.000 1.264 33 D CA -1.273 52.742 54.000 0.024 0.000 0.911 33 D CB 0.473 41.283 40.800 0.016 0.000 1.056 33 D HN 0.285 8.674 8.370 0.033 0.000 0.499 34 A N 5.843 128.682 122.820 0.031 0.000 2.172 34 A HA -0.155 4.192 4.320 0.046 0.000 0.216 34 A C 0.530 178.130 177.584 0.028 0.000 1.154 34 A CA 1.808 53.867 52.037 0.036 0.000 0.701 34 A CB -0.217 18.803 19.000 0.032 0.000 0.789 34 A HN 0.164 8.331 8.150 0.029 0.000 0.465 35 D N -3.431 116.981 120.400 0.020 0.000 2.349 35 D HA 0.014 4.664 4.640 0.017 0.000 0.215 35 D C 0.330 176.639 176.300 0.015 0.000 1.016 35 D CA 1.347 55.356 54.000 0.016 0.000 0.870 35 D CB 0.368 41.175 40.800 0.012 0.000 0.917 35 D HN -0.400 8.182 8.370 0.019 -0.201 0.524 36 T N -0.856 113.708 114.554 0.016 0.000 2.989 36 T HA 0.003 4.359 4.350 0.010 0.000 0.250 36 T C -0.192 174.515 174.700 0.013 0.000 0.981 36 T CA 0.311 62.418 62.100 0.012 0.000 0.980 36 T CB 1.697 70.570 68.868 0.009 0.000 1.133 36 T HN -0.597 7.481 8.240 0.020 0.173 0.489 37 C N 3.995 123.308 119.300 0.021 0.000 2.611 37 C HA -0.176 4.286 4.460 0.003 0.000 0.416 37 C C -0.687 174.317 174.990 0.024 0.000 1.366 37 C CA 1.445 60.476 59.018 0.020 0.000 1.761 37 C CB -0.058 27.711 27.740 0.049 0.000 2.619 37 C HN -0.533 7.712 8.230 0.026 0.000 0.606 38 I N 1.875 122.448 120.570 0.005 0.000 3.936 38 I HA 0.196 4.382 4.170 0.026 0.000 0.330 38 I C -0.976 175.149 176.117 0.013 0.000 1.509 38 I CA -2.458 58.848 61.300 0.011 0.000 1.126 38 I CB -0.094 37.906 38.000 -0.000 0.000 1.115 38 I HN -0.114 8.087 8.210 -0.015 0.000 0.424 39 D N -2.115 118.294 120.400 0.014 0.000 2.981 39 D HA -0.371 4.332 4.640 0.106 0.000 0.223 39 D C 0.165 176.425 176.300 -0.067 0.000 1.151 39 D CA 1.480 55.522 54.000 0.071 0.000 0.827 39 D CB -2.184 38.737 40.800 0.201 0.000 1.101 39 D HN -0.341 8.029 8.370 0.000 0.000 0.426 40 C N -4.024 115.173 119.300 -0.173 0.000 2.432 40 C HA -0.092 4.325 4.460 -0.073 0.000 0.280 40 C C 1.257 176.121 174.990 -0.210 0.000 1.353 40 C CA -0.125 58.807 59.018 -0.143 0.000 1.766 40 C CB -0.757 26.914 27.740 -0.115 0.000 1.924 40 C HN 0.019 8.141 8.230 -0.180 0.000 0.509 41 G N 0.667 109.166 108.800 -0.502 0.000 2.159 41 G HA2 -0.358 3.049 3.960 -0.921 0.000 0.256 41 G HA3 -0.358 3.485 3.960 -0.195 0.000 0.256 41 G C 0.431 175.182 174.900 -0.248 0.000 0.977 41 G CA 0.314 45.132 45.100 -0.471 0.000 0.652 41 G HN -0.174 7.640 8.290 -0.731 0.037 0.531 42 A N -0.458 122.234 122.820 -0.214 0.000 1.969 42 A HA -0.295 3.972 4.320 -0.087 0.000 0.218 42 A C 0.851 178.375 177.584 -0.100 0.000 1.169 42 A CA 2.876 54.842 52.037 -0.118 0.000 0.635 42 A CB -0.285 18.659 19.000 -0.093 0.000 0.810 42 A HN -0.505 7.451 8.150 -0.245 0.047 0.445 43 C N -3.418 115.804 119.300 -0.130 0.000 2.432 43 C HA -0.232 4.190 4.460 -0.063 0.000 0.277 43 C C 2.553 177.521 174.990 -0.036 0.000 1.249 43 C CA 0.889 59.861 59.018 -0.077 0.000 1.725 43 C CB -1.445 26.255 27.740 -0.068 0.000 2.028 43 C HN 0.230 8.347 8.230 -0.189 0.000 0.477 44 A N 2.246 125.058 122.820 -0.013 0.000 1.933 44 A HA -0.170 4.184 4.320 0.056 0.000 0.218 44 A C 2.586 180.181 177.584 0.018 0.000 1.175 44 A CA 2.657 54.725 52.037 0.053 0.000 0.628 44 A CB -1.084 18.015 19.000 0.165 0.000 0.814 44 A HN 0.176 8.289 8.150 -0.061 0.000 0.444 45 G N -2.502 106.295 108.800 -0.006 0.000 2.471 45 G HA2 -0.213 3.749 3.960 0.003 0.000 0.219 45 G HA3 -0.213 3.738 3.960 -0.016 0.000 0.219 45 G C 0.377 175.268 174.900 -0.015 0.000 1.125 45 G CA 1.754 46.849 45.100 -0.008 0.000 0.775 45 G HN -0.114 8.056 8.290 -0.024 0.106 0.548 46 V N -4.134 115.765 119.914 -0.025 0.000 3.376 46 V HA 0.345 4.450 4.120 -0.025 0.000 0.313 46 V C -1.058 175.015 176.094 -0.035 0.000 1.393 46 V CA -1.957 60.325 62.300 -0.030 0.000 1.125 46 V CB -0.011 31.790 31.823 -0.037 0.000 1.037 46 V HN -0.642 7.496 8.190 -0.029 0.034 0.440 47 C N 4.353 123.638 119.300 -0.025 0.000 2.265 47 C HA 0.472 4.904 4.460 -0.046 0.000 0.332 47 C C 0.027 175.006 174.990 -0.020 0.000 1.248 47 C CA -2.736 56.265 59.018 -0.029 0.000 1.727 47 C CB 0.795 28.527 27.740 -0.013 0.000 2.348 47 C HN -0.405 7.642 8.230 -0.015 0.174 0.519 48 P HA -0.092 4.319 4.420 -0.014 0.000 0.223 48 P C -0.615 176.679 177.300 -0.010 0.000 1.151 48 P CA 2.213 65.303 63.100 -0.017 0.000 0.787 48 P CB 0.015 31.702 31.700 -0.022 0.000 0.788 49 V N -7.332 112.576 119.914 -0.010 0.000 3.483 49 V HA 0.236 4.355 4.120 -0.002 0.000 0.301 49 V C -0.845 175.251 176.094 0.004 0.000 1.389 49 V CA -1.832 60.466 62.300 -0.003 0.000 1.101 49 V CB 0.824 32.644 31.823 -0.004 0.000 0.971 49 V HN -0.752 7.385 8.190 -0.015 0.043 0.434 50 D N 0.313 120.718 120.400 0.009 0.000 2.689 50 D HA -0.382 4.276 4.640 0.030 0.000 0.237 50 D C -0.309 176.008 176.300 0.029 0.000 1.148 50 D CA 1.065 55.078 54.000 0.023 0.000 0.656 50 D CB -0.793 40.019 40.800 0.020 0.000 1.050 50 D HN -0.519 7.688 8.370 0.004 0.166 0.426 51 A N -3.439 119.398 122.820 0.029 0.000 1.930 51 A HA 0.017 4.486 4.320 0.027 -0.133 0.215 51 A C -2.206 175.414 177.584 0.060 0.000 1.176 51 A CA 1.514 53.572 52.037 0.035 0.000 0.632 51 A CB -0.040 18.977 19.000 0.029 0.000 0.819 51 A HN -0.438 7.725 8.150 0.021 0.000 0.445 52 P HA 0.046 4.754 4.420 0.154 -0.196 0.282 52 P C -1.241 176.171 177.300 0.186 0.000 1.262 52 P CA -0.402 62.810 63.100 0.186 0.000 0.773 52 P CB 0.430 32.277 31.700 0.244 0.000 0.879 53 V N 0.947 120.870 119.914 0.014 0.000 2.914 53 V HA 0.407 4.356 4.120 -0.285 0.000 0.314 53 V C -1.586 174.060 176.094 -0.745 0.000 1.084 53 V CA -3.391 58.741 62.300 -0.280 0.000 0.963 53 V CB 3.446 35.175 31.823 -0.155 0.000 1.025 53 V HN 0.548 8.756 8.190 0.030 0.000 0.432 54 Q N 4.625 123.753 119.800 -1.119 0.000 2.289 54 Q HA -0.248 3.391 4.340 -1.168 0.000 0.273 54 Q C -1.089 174.691 176.000 -0.366 0.000 1.029 54 Q CA 1.214 56.459 55.803 -0.931 0.000 0.896 54 Q CB 0.211 28.588 28.738 -0.602 0.000 1.182 54 Q HN 0.400 8.101 8.270 -0.948 0.000 0.385 55 A N 0.000 122.690 122.820 -0.217 0.000 2.254 55 A HA 0.000 4.258 4.320 -0.104 0.000 0.244 55 A CA 0.000 51.976 52.037 -0.102 0.000 0.836 55 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 55 A HN 0.000 8.027 8.150 -0.205 0.000 0.486