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 3bdu_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSNYVLHTND GRTIVAEGKP KVDDETGXIS YTDAYGQQQQ INRDNVKEXA DATA SEQUENCE KG 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.053 0.000 1.055 2 S CA 0.000 58.230 58.200 0.049 0.000 1.107 2 S CB 0.000 63.239 63.200 0.066 0.000 0.593 3 S N 2.484 118.224 115.700 0.067 0.000 2.568 3 S HA 0.221 4.691 4.470 0.000 0.000 0.282 3 S C 0.271 174.907 174.600 0.061 0.000 1.338 3 S CA -0.317 57.897 58.200 0.023 0.000 1.045 3 S CB -0.016 63.172 63.200 -0.021 0.000 0.873 3 S HN 0.536 nan 8.310 nan 0.000 0.516 4 N N 0.960 119.644 118.700 -0.027 0.000 2.515 4 N HA 0.390 5.130 4.740 0.000 0.000 0.279 4 N C -1.166 174.290 175.510 -0.089 0.000 1.164 4 N CA 0.034 53.092 53.050 0.013 0.000 0.982 4 N CB 0.564 39.034 38.487 -0.029 0.000 1.170 4 N HN 0.527 nan 8.380 nan 0.000 0.474 5 Y N -0.710 119.568 120.300 -0.037 0.000 2.512 5 Y HA 0.405 4.955 4.550 0.000 0.000 0.348 5 Y C -0.281 175.576 175.900 -0.072 0.000 0.990 5 Y CA -0.914 57.161 58.100 -0.042 0.000 1.033 5 Y CB 1.830 40.263 38.460 -0.045 0.000 1.259 5 Y HN 0.062 nan 8.280 nan 0.000 0.461 6 V N 4.928 124.884 119.914 0.071 0.000 2.378 6 V HA 0.354 4.474 4.120 0.000 0.000 0.288 6 V C -0.782 175.292 176.094 -0.033 0.000 1.016 6 V CA -0.686 61.596 62.300 -0.031 0.000 0.840 6 V CB 0.995 32.800 31.823 -0.030 0.000 0.994 6 V HN 0.448 nan 8.190 nan 0.000 0.431 7 L N 5.061 126.186 121.223 -0.163 0.000 2.325 7 L HA 0.588 4.928 4.340 0.000 0.000 0.279 7 L C -0.342 176.373 176.870 -0.259 0.000 1.054 7 L CA -0.178 54.590 54.840 -0.119 0.000 0.804 7 L CB 1.016 42.946 42.059 -0.216 0.000 1.200 7 L HN 0.602 nan 8.230 nan 0.000 0.436 8 H N -0.700 118.344 119.070 -0.043 0.000 2.547 8 H HA 0.570 5.126 4.556 0.000 0.000 0.342 8 H C 0.005 175.320 175.328 -0.023 0.000 1.048 8 H CA -0.799 55.234 56.048 -0.026 0.000 1.204 8 H CB 1.367 31.120 29.762 -0.016 0.000 1.493 8 H HN 0.671 nan 8.280 nan 0.000 0.511 9 T N -0.645 113.948 114.554 0.066 0.000 2.824 9 T HA 0.132 4.482 4.350 0.000 0.000 0.277 9 T C 1.171 175.901 174.700 0.051 0.000 0.975 9 T CA -0.866 61.260 62.100 0.044 0.000 0.966 9 T CB 0.950 69.833 68.868 0.026 0.000 1.054 9 T HN 0.487 nan 8.240 nan 0.000 0.533 10 N N 0.893 119.615 118.700 0.036 0.000 2.396 10 N HA -0.050 4.690 4.740 0.000 0.000 0.180 10 N C 0.793 176.319 175.510 0.027 0.000 1.028 10 N CA 1.090 54.157 53.050 0.029 0.000 0.893 10 N CB -0.262 38.238 38.487 0.022 0.000 0.967 10 N HN 0.825 nan 8.380 nan 0.000 0.440 11 D N -1.121 119.295 120.400 0.027 0.000 2.352 11 D HA 0.206 4.846 4.640 0.000 0.000 0.236 11 D C 1.082 177.398 176.300 0.026 0.000 1.148 11 D CA 0.072 54.087 54.000 0.024 0.000 0.844 11 D CB -0.317 40.496 40.800 0.021 0.000 0.933 11 D HN 0.112 nan 8.370 nan 0.000 0.507 12 G N 0.226 109.047 108.800 0.035 0.000 2.162 12 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 12 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 12 G C 0.254 175.176 174.900 0.036 0.000 0.976 12 G CA -0.084 45.041 45.100 0.040 0.000 0.655 12 G HN 0.465 nan 8.290 nan 0.000 0.533 13 R N -0.141 120.373 120.500 0.023 0.000 2.532 13 R HA 0.632 4.972 4.340 0.000 0.000 0.272 13 R C -0.512 175.762 176.300 -0.044 0.000 1.032 13 R CA -0.224 55.877 56.100 0.001 0.000 1.089 13 R CB 0.896 31.199 30.300 0.005 0.000 1.098 13 R HN 0.124 nan 8.270 nan 0.000 0.526 14 T N 2.161 116.663 114.554 -0.086 0.000 2.807 14 T HA 0.528 4.878 4.350 0.000 0.000 0.279 14 T C -0.177 174.436 174.700 -0.145 0.000 0.993 14 T CA -0.504 61.469 62.100 -0.212 0.000 0.970 14 T CB 0.848 69.585 68.868 -0.218 0.000 0.950 14 T HN 0.328 nan 8.240 nan 0.000 0.441 15 I N 2.668 123.126 120.570 -0.187 0.000 2.499 15 I HA 0.416 4.586 4.170 0.000 0.000 0.288 15 I C -0.538 175.495 176.117 -0.141 0.000 1.048 15 I CA -1.179 60.053 61.300 -0.114 0.000 1.062 15 I CB 2.199 40.135 38.000 -0.107 0.000 1.238 15 I HN 0.257 nan 8.210 nan 0.000 0.426 16 V N 5.189 125.062 119.914 -0.069 0.000 2.432 16 V HA 0.663 4.783 4.120 0.000 0.000 0.275 16 V C 0.422 176.511 176.094 -0.008 0.000 1.043 16 V CA -0.313 61.951 62.300 -0.060 0.000 0.925 16 V CB 1.263 33.045 31.823 -0.069 0.000 0.985 16 V HN 0.832 nan 8.190 nan 0.000 0.466 17 A N 3.906 126.730 122.820 0.007 0.000 2.355 17 A HA 0.718 5.038 4.320 0.000 0.000 0.324 17 A C -0.307 177.347 177.584 0.118 0.000 1.117 17 A CA -0.660 51.438 52.037 0.101 0.000 0.785 17 A CB 1.168 20.186 19.000 0.030 0.000 1.254 17 A HN 0.820 nan 8.150 nan 0.000 0.453 18 E N 1.376 121.646 120.200 0.118 0.000 2.073 18 E HA 0.492 4.842 4.350 0.000 0.000 0.269 18 E C 0.156 176.824 176.600 0.115 0.000 0.917 18 E CA 0.373 56.829 56.400 0.094 0.000 0.757 18 E CB 0.562 30.289 29.700 0.045 0.000 1.111 18 E HN 1.664 nan 8.360 nan 0.000 0.410 19 G N 3.623 112.528 108.800 0.174 0.000 2.629 19 G HA2 -0.203 3.757 3.960 0.000 0.000 0.686 19 G HA3 -0.203 3.757 3.960 0.000 0.000 0.686 19 G C -0.885 174.003 174.900 -0.021 0.000 1.232 19 G CA -0.681 44.493 45.100 0.122 0.000 0.803 19 G HN 0.527 nan 8.290 nan 0.000 0.638 20 K N 1.257 121.499 120.400 -0.264 0.000 2.379 20 K HA 0.426 4.746 4.320 0.000 0.000 0.284 20 K C -2.007 174.356 176.600 -0.396 0.000 1.044 20 K CA -1.193 54.607 56.287 -0.811 0.000 0.974 20 K CB 0.427 32.520 32.500 -0.678 0.000 0.962 20 K HN 0.228 nan 8.250 nan 0.000 0.474 21 P HA 0.088 nan 4.420 nan 0.000 0.275 21 P C -1.395 175.832 177.300 -0.122 0.000 1.227 21 P CA -0.085 62.936 63.100 -0.131 0.000 0.781 21 P CB 0.705 32.320 31.700 -0.142 0.000 0.906 22 K N -0.217 120.159 120.400 -0.042 0.000 2.555 22 K HA 0.556 4.876 4.320 0.000 0.000 0.279 22 K C -1.290 175.308 176.600 -0.003 0.000 0.986 22 K CA -1.108 55.158 56.287 -0.036 0.000 0.880 22 K CB 0.793 33.267 32.500 -0.044 0.000 1.474 22 K HN -0.046 nan 8.250 nan 0.000 0.433 23 V N 1.625 121.537 119.914 -0.004 0.000 2.637 23 V HA 0.016 4.136 4.120 0.000 0.000 0.296 23 V C -0.121 175.974 176.094 0.003 0.000 1.046 23 V CA 0.011 62.313 62.300 0.005 0.000 1.066 23 V CB 0.922 32.746 31.823 0.002 0.000 0.968 23 V HN 0.767 nan 8.190 nan 0.000 0.483 24 D N 3.503 123.907 120.400 0.006 0.000 2.347 24 D HA 0.121 4.761 4.640 0.000 0.000 0.235 24 D C 0.639 176.939 176.300 0.000 0.000 1.149 24 D CA -0.384 53.616 54.000 0.001 0.000 0.850 24 D CB 1.434 42.233 40.800 -0.000 0.000 1.061 24 D HN 0.498 nan 8.370 nan 0.000 0.487 25 D N 2.852 123.251 120.400 -0.001 0.000 2.311 25 D HA -0.145 4.495 4.640 0.000 0.000 0.212 25 D C 1.176 177.475 176.300 -0.001 0.000 0.972 25 D CA 0.933 54.932 54.000 -0.001 0.000 0.887 25 D CB 0.337 41.136 40.800 -0.002 0.000 0.915 25 D HN 0.657 nan 8.370 nan 0.000 0.497 26 E N -0.874 119.325 120.200 -0.002 0.000 2.371 26 E HA -0.036 4.314 4.350 0.000 0.000 0.194 26 E C 1.704 178.303 176.600 -0.002 0.000 1.012 26 E CA 1.087 57.486 56.400 -0.003 0.000 0.860 26 E CB 0.303 30.000 29.700 -0.005 0.000 0.811 26 E HN 0.363 nan 8.360 nan 0.000 0.502 27 T N -3.253 111.300 114.554 -0.001 0.000 2.964 27 T HA 0.391 4.741 4.350 0.000 0.000 0.250 27 T C 0.991 175.693 174.700 0.004 0.000 0.982 27 T CA 0.206 62.306 62.100 0.001 0.000 0.959 27 T CB 0.863 69.731 68.868 -0.000 0.000 1.141 27 T HN 0.232 nan 8.240 nan 0.000 0.494 31 S N 6.820 122.585 115.700 0.108 0.000 2.525 31 S HA 0.918 5.388 4.470 0.000 0.000 0.290 31 S C -1.092 173.614 174.600 0.177 0.000 1.152 31 S CA -0.137 58.116 58.200 0.088 0.000 1.072 31 S CB 1.074 64.283 63.200 0.015 0.000 1.027 31 S HN 0.535 nan 8.310 nan 0.000 0.500 32 Y N -0.229 120.055 120.300 -0.027 0.000 2.713 32 Y HA 0.634 5.184 4.550 0.000 0.000 0.335 32 Y C -1.114 174.778 175.900 -0.013 0.000 1.222 32 Y CA -1.089 56.992 58.100 -0.031 0.000 1.061 32 Y CB 0.680 39.119 38.460 -0.036 0.000 1.314 32 Y HN 0.379 nan 8.280 nan 0.000 0.453 33 T N 2.741 117.336 114.554 0.068 0.000 2.779 33 T HA 0.373 4.723 4.350 0.000 0.000 0.280 33 T C -0.823 173.961 174.700 0.140 0.000 0.987 33 T CA -0.619 61.475 62.100 -0.009 0.000 0.966 33 T CB 0.731 69.610 68.868 0.018 0.000 0.933 33 T HN 0.755 nan 8.240 nan 0.000 0.442 34 D N 2.204 122.660 120.400 0.093 0.000 2.393 34 D HA 0.337 4.977 4.640 0.000 0.000 0.246 34 D C 1.429 177.756 176.300 0.046 0.000 1.275 34 D CA -0.579 53.529 54.000 0.180 0.000 0.979 34 D CB 0.351 41.268 40.800 0.195 0.000 1.101 34 D HN 0.415 nan 8.370 nan 0.000 0.505 35 A N -1.019 121.748 122.820 -0.089 0.000 2.172 35 A HA -0.104 4.216 4.320 0.000 0.000 0.216 35 A C 1.040 178.409 177.584 -0.359 0.000 1.154 35 A CA 0.784 52.656 52.037 -0.275 0.000 0.701 35 A CB -0.894 17.832 19.000 -0.456 0.000 0.789 35 A HN 0.571 nan 8.150 nan 0.000 0.465 36 Y N -0.985 119.336 120.300 0.035 0.000 2.571 36 Y HA 0.396 4.946 4.550 0.000 0.000 0.275 36 Y C 1.721 177.628 175.900 0.011 0.000 1.179 36 Y CA -0.288 57.824 58.100 0.020 0.000 1.242 36 Y CB -0.169 38.300 38.460 0.016 0.000 1.126 36 Y HN 0.371 nan 8.280 nan 0.000 0.524 37 G N 0.374 109.234 108.800 0.099 0.000 2.184 37 G HA2 -0.335 3.625 3.960 0.000 0.000 0.264 37 G HA3 -0.335 3.625 3.960 0.000 0.000 0.264 37 G C 0.268 175.191 174.900 0.039 0.000 0.975 37 G CA 0.249 45.385 45.100 0.060 0.000 0.642 37 G HN 0.430 nan 8.290 nan 0.000 0.536 38 Q N 0.464 120.292 119.800 0.047 0.000 2.256 38 Q HA 0.504 4.844 4.340 0.000 0.000 0.254 38 Q C 0.238 176.194 176.000 -0.074 0.000 0.916 38 Q CA -0.460 55.341 55.803 -0.002 0.000 0.932 38 Q CB 0.428 29.174 28.738 0.014 0.000 1.207 38 Q HN 0.546 nan 8.270 nan 0.000 0.426 39 Q N 2.891 122.636 119.800 -0.092 0.000 2.296 39 Q HA 0.162 4.502 4.340 0.000 0.000 0.262 39 Q C -0.804 175.059 176.000 -0.229 0.000 0.981 39 Q CA 0.317 56.028 55.803 -0.154 0.000 0.905 39 Q CB 1.141 29.820 28.738 -0.098 0.000 1.186 39 Q HN 0.537 nan 8.270 nan 0.000 0.399 40 Q N 1.456 120.994 119.800 -0.437 0.000 2.495 40 Q HA 0.466 4.806 4.340 0.000 0.000 0.287 40 Q C -1.072 174.643 176.000 -0.475 0.000 1.078 40 Q CA -0.847 54.669 55.803 -0.478 0.000 0.793 40 Q CB 2.572 30.943 28.738 -0.612 0.000 1.459 40 Q HN 0.485 nan 8.270 nan 0.000 0.422 41 Q N 0.956 120.633 119.800 -0.206 0.000 2.359 41 Q HA 0.648 4.988 4.340 0.000 0.000 0.274 41 Q C -1.433 174.616 176.000 0.081 0.000 1.074 41 Q CA -0.576 55.209 55.803 -0.029 0.000 0.810 41 Q CB 3.258 31.983 28.738 -0.023 0.000 1.342 41 Q HN 0.597 nan 8.270 nan 0.000 0.427 42 I N 1.279 121.945 120.570 0.160 0.000 2.647 42 I HA 0.332 4.502 4.170 0.000 0.000 0.295 42 I C -0.907 175.259 176.117 0.082 0.000 1.078 42 I CA -0.759 60.622 61.300 0.135 0.000 1.048 42 I CB 1.907 40.019 38.000 0.185 0.000 1.239 42 I HN 0.600 nan 8.210 nan 0.000 0.421 43 N N 5.794 124.527 118.700 0.055 0.000 2.447 43 N HA 0.067 4.807 4.740 0.000 0.000 0.263 43 N C 0.840 176.370 175.510 0.034 0.000 1.226 43 N CA 0.452 53.525 53.050 0.037 0.000 0.906 43 N CB 1.047 39.551 38.487 0.029 0.000 1.060 43 N HN 0.668 nan 8.380 nan 0.000 0.468 44 R N 2.150 122.666 120.500 0.027 0.000 2.117 44 R HA -0.146 4.194 4.340 0.000 0.000 0.243 44 R C 0.623 176.933 176.300 0.018 0.000 1.143 44 R CA 1.487 57.599 56.100 0.021 0.000 0.968 44 R CB 0.032 30.341 30.300 0.015 0.000 0.863 44 R HN 0.614 nan 8.270 nan 0.000 0.444 45 D N -0.325 120.085 120.400 0.017 0.000 2.310 45 D HA -0.124 4.516 4.640 0.000 0.000 0.212 45 D C 0.982 177.293 176.300 0.018 0.000 0.965 45 D CA 0.895 54.904 54.000 0.015 0.000 0.879 45 D CB -0.237 40.571 40.800 0.014 0.000 0.921 45 D HN 0.364 nan 8.370 nan 0.000 0.510 46 N N 0.171 118.884 118.700 0.022 0.000 2.236 46 N HA 0.007 4.747 4.740 0.000 0.000 0.196 46 N C -0.631 174.894 175.510 0.025 0.000 1.114 46 N CA -0.064 53.001 53.050 0.024 0.000 0.859 46 N CB 0.883 39.387 38.487 0.029 0.000 0.982 46 N HN -0.174 nan 8.380 nan 0.000 0.493 47 V N 1.986 121.913 119.914 0.021 0.000 2.350 47 V HA 0.118 4.238 4.120 0.000 0.000 0.276 47 V C 1.080 177.188 176.094 0.023 0.000 1.028 47 V CA -0.326 61.985 62.300 0.019 0.000 0.860 47 V CB 1.427 33.255 31.823 0.007 0.000 0.990 47 V HN 0.170 nan 8.190 nan 0.000 0.453 48 K N 4.426 124.848 120.400 0.036 0.000 2.044 48 K HA 0.080 4.400 4.320 0.000 0.000 0.204 48 K C 0.564 177.175 176.600 0.019 0.000 1.045 48 K CA 1.086 57.389 56.287 0.028 0.000 0.951 48 K CB 0.470 32.991 32.500 0.035 0.000 0.738 48 K HN 0.907 nan 8.250 nan 0.000 0.443 52 K N 1.136 121.432 120.400 -0.173 0.000 2.249 52 K HA 0.581 4.901 4.320 0.000 0.000 0.280 52 K C 0.506 176.901 176.600 -0.343 0.000 1.033 52 K CA 1.117 57.049 56.287 -0.592 0.000 0.946 52 K CB 0.848 33.022 32.500 -0.544 0.000 1.005 52 K HN 2.402 nan 8.250 nan 0.000 0.469 53 G N 0.000 108.582 108.800 -0.363 0.000 5.446 53 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 53 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 53 G CA 0.000 44.985 45.100 -0.191 0.000 0.502 53 G HN 0.000 nan 8.290 nan 0.000 0.925