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 1hkd_1_D DATA FIRST_RESID 1 DATA SEQUENCE VTSYTLSDVV SLKDVVPEWV RIGFSATTGA EYAAHEVLSW SFHSELSGT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 1 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 2 T N 3.274 117.808 114.554 -0.033 0.000 2.809 2 T HA 0.632 4.980 4.350 -0.005 0.000 0.296 2 T C -0.178 174.440 174.700 -0.136 0.000 1.015 2 T CA -0.396 61.643 62.100 -0.102 0.000 0.954 2 T CB 1.343 70.196 68.868 -0.025 0.000 0.950 2 T HN 0.932 nan 8.240 nan 0.000 0.450 3 S N 2.832 118.371 115.700 -0.268 0.000 2.503 3 S HA 0.799 5.266 4.470 -0.005 0.000 0.301 3 S C -1.396 172.966 174.600 -0.398 0.000 1.087 3 S CA -0.854 57.234 58.200 -0.187 0.000 1.042 3 S CB 1.056 64.212 63.200 -0.073 0.000 1.043 3 S HN 0.538 nan 8.310 nan 0.000 0.489 4 Y N 0.286 120.593 120.300 0.012 0.000 2.425 4 Y HA 0.713 5.260 4.550 -0.005 0.000 0.344 4 Y C 0.505 176.414 175.900 0.015 0.000 0.969 4 Y CA -0.713 57.394 58.100 0.012 0.000 1.052 4 Y CB 2.457 40.924 38.460 0.012 0.000 1.215 4 Y HN 0.815 nan 8.280 nan 0.000 0.451 5 T N 3.760 118.400 114.554 0.143 0.000 2.893 5 T HA 0.769 5.116 4.350 -0.005 0.000 0.291 5 T C -2.022 172.728 174.700 0.083 0.000 1.028 5 T CA -0.512 61.644 62.100 0.093 0.000 0.995 5 T CB 0.999 69.898 68.868 0.052 0.000 1.051 5 T HN 0.555 nan 8.240 nan 0.000 0.470 6 L N 3.549 124.812 121.223 0.067 0.000 2.505 6 L HA 0.848 5.185 4.340 -0.005 0.000 0.259 6 L C -1.144 175.751 176.870 0.042 0.000 0.952 6 L CA -0.036 54.836 54.840 0.053 0.000 0.840 6 L CB 2.212 44.302 42.059 0.052 0.000 1.358 6 L HN 0.813 nan 8.230 nan 0.000 0.409 7 S N 2.041 117.761 115.700 0.034 0.000 2.556 7 S HA 0.926 5.393 4.470 -0.005 0.000 0.271 7 S C -1.626 172.989 174.600 0.024 0.000 1.135 7 S CA -0.668 57.550 58.200 0.029 0.000 0.858 7 S CB 2.315 65.531 63.200 0.026 0.000 1.114 7 S HN 0.773 nan 8.310 nan 0.000 0.468 8 D N -0.072 120.341 120.400 0.021 0.000 2.653 8 D HA 0.369 5.006 4.640 -0.005 0.000 0.258 8 D C -1.355 174.954 176.300 0.015 0.000 1.252 8 D CA -0.340 53.670 54.000 0.017 0.000 0.777 8 D CB 2.284 43.094 40.800 0.017 0.000 1.339 8 D HN 0.521 nan 8.370 nan 0.000 0.422 9 V N 1.477 121.398 119.914 0.012 0.000 2.432 9 V HA 0.454 4.571 4.120 -0.005 0.000 0.271 9 V C 0.031 176.130 176.094 0.010 0.000 1.046 9 V CA -0.369 61.937 62.300 0.010 0.000 0.945 9 V CB 1.204 33.031 31.823 0.008 0.000 0.992 9 V HN 0.322 nan 8.190 nan 0.000 0.471 10 V N 4.427 124.347 119.914 0.010 0.000 2.482 10 V HA 0.325 4.442 4.120 -0.005 0.000 0.295 10 V C 0.189 176.287 176.094 0.006 0.000 1.026 10 V CA -0.541 61.764 62.300 0.009 0.000 0.856 10 V CB 2.314 34.145 31.823 0.013 0.000 1.001 10 V HN 0.938 nan 8.190 nan 0.000 0.424 11 S N 5.405 121.107 115.700 0.004 0.000 3.036 11 S HA 0.342 4.809 4.470 -0.005 0.000 0.301 11 S C 1.125 175.725 174.600 -0.000 0.000 1.205 11 S CA -0.477 57.724 58.200 0.001 0.000 0.999 11 S CB 0.060 63.260 63.200 -0.000 0.000 1.337 11 S HN 0.605 nan 8.310 nan 0.000 0.515 12 L N 2.064 123.286 121.223 -0.001 0.000 2.021 12 L HA -0.212 4.125 4.340 -0.005 0.000 0.215 12 L C 2.842 179.707 176.870 -0.008 0.000 1.074 12 L CA 1.825 56.663 54.840 -0.003 0.000 0.760 12 L CB -0.431 41.626 42.059 -0.004 0.000 0.889 12 L HN 0.666 nan 8.230 nan 0.000 0.433 13 K N -0.142 120.251 120.400 -0.012 0.000 2.173 13 K HA -0.236 4.082 4.320 -0.005 0.000 0.207 13 K C 1.206 177.801 176.600 -0.008 0.000 1.046 13 K CA 1.894 58.172 56.287 -0.015 0.000 0.929 13 K CB -0.016 32.474 32.500 -0.017 0.000 0.720 13 K HN 0.405 nan 8.250 nan 0.000 0.453 14 D N -0.438 119.960 120.400 -0.004 0.000 2.350 14 D HA -0.019 4.618 4.640 -0.005 0.000 0.213 14 D C 1.507 177.808 176.300 0.002 0.000 1.031 14 D CA 0.402 54.401 54.000 -0.000 0.000 0.861 14 D CB 0.717 41.517 40.800 0.000 0.000 0.926 14 D HN 0.084 nan 8.370 nan 0.000 0.520 15 V N 0.367 120.282 119.914 0.002 0.000 2.806 15 V HA 0.039 4.157 4.120 -0.005 0.000 0.239 15 V C 1.038 177.135 176.094 0.006 0.000 1.113 15 V CA 0.296 62.598 62.300 0.004 0.000 1.137 15 V CB 0.757 32.583 31.823 0.005 0.000 0.865 15 V HN 0.009 nan 8.190 nan 0.000 0.482 16 V N -1.521 118.395 119.914 0.004 0.000 2.834 16 V HA 0.662 4.779 4.120 -0.005 0.000 0.313 16 V C -2.522 173.577 176.094 0.009 0.000 1.060 16 V CA -2.214 60.090 62.300 0.007 0.000 0.989 16 V CB 0.654 32.480 31.823 0.005 0.000 1.041 16 V HN 0.199 nan 8.190 nan 0.000 0.459 17 P HA 0.314 nan 4.420 nan 0.000 0.274 17 P C 0.575 177.885 177.300 0.017 0.000 1.260 17 P CA -0.298 62.825 63.100 0.038 0.000 0.793 17 P CB 0.541 32.283 31.700 0.071 0.000 1.048 18 E N -0.871 119.340 120.200 0.019 0.000 2.110 18 E HA -0.130 4.217 4.350 -0.005 0.000 0.193 18 E C -0.205 176.257 176.600 -0.229 0.000 0.988 18 E CA 1.189 57.531 56.400 -0.098 0.000 0.804 18 E CB -0.080 29.581 29.700 -0.064 0.000 0.745 18 E HN 0.430 nan 8.360 nan 0.000 0.458 19 W N 0.689 121.985 121.300 -0.006 0.000 2.478 19 W HA 0.391 5.049 4.660 -0.004 0.000 0.318 19 W C -0.329 176.181 176.519 -0.016 0.000 1.062 19 W CA -0.783 56.555 57.345 -0.011 0.000 1.210 19 W CB 1.347 30.800 29.460 -0.013 0.000 1.325 19 W HN -0.233 nan 8.180 nan 0.000 0.496 20 V N 0.440 120.471 119.914 0.196 0.000 3.167 20 V HA 0.697 4.814 4.120 -0.005 0.000 0.310 20 V C -0.790 175.348 176.094 0.073 0.000 1.207 20 V CA -1.786 60.573 62.300 0.099 0.000 1.059 20 V CB 2.217 34.059 31.823 0.032 0.000 1.079 20 V HN 0.566 nan 8.190 nan 0.000 0.446 21 R N 0.969 121.482 120.500 0.021 0.000 2.740 21 R HA 0.790 5.127 4.340 -0.005 0.000 0.282 21 R C -0.857 175.408 176.300 -0.059 0.000 0.969 21 R CA -0.681 55.407 56.100 -0.019 0.000 0.918 21 R CB 2.143 32.440 30.300 -0.006 0.000 1.175 21 R HN 0.956 nan 8.270 nan 0.000 0.464 22 I N -1.634 118.869 120.570 -0.110 0.000 2.797 22 I HA 0.936 5.103 4.170 -0.005 0.000 0.307 22 I C 0.014 176.080 176.117 -0.085 0.000 1.033 22 I CA -0.643 60.580 61.300 -0.127 0.000 1.071 22 I CB 2.374 40.224 38.000 -0.251 0.000 1.255 22 I HN 0.696 nan 8.210 nan 0.000 0.445 23 G N 2.560 111.227 108.800 -0.222 0.000 2.341 23 G HA2 0.482 4.440 3.960 -0.005 0.000 0.299 23 G HA3 0.482 4.440 3.960 -0.005 0.000 0.299 23 G C -1.943 172.533 174.900 -0.706 0.000 1.274 23 G CA -0.847 43.994 45.100 -0.432 0.000 0.853 23 G HN 0.594 nan 8.290 nan 0.000 0.493 24 F N -0.117 119.692 119.950 -0.235 0.000 2.579 24 F HA 0.829 5.353 4.527 -0.005 0.000 0.324 24 F C 0.550 176.262 175.800 -0.146 0.000 1.058 24 F CA -0.805 57.059 58.000 -0.227 0.000 0.944 24 F CB 2.712 41.522 39.000 -0.317 0.000 1.245 24 F HN 0.537 nan 8.300 nan 0.000 0.477 25 S N 0.887 116.632 115.700 0.075 0.000 2.546 25 S HA 0.913 5.380 4.470 -0.005 0.000 0.274 25 S C -1.552 173.002 174.600 -0.077 0.000 1.121 25 S CA -0.383 57.812 58.200 -0.008 0.000 0.887 25 S CB 1.624 64.810 63.200 -0.023 0.000 1.094 25 S HN 0.996 nan 8.310 nan 0.000 0.474 26 A N 1.930 124.671 122.820 -0.132 0.000 2.574 26 A HA 0.874 5.191 4.320 -0.005 0.000 0.297 26 A C -0.512 176.934 177.584 -0.230 0.000 1.062 26 A CA -0.466 51.387 52.037 -0.307 0.000 0.686 26 A CB 1.468 20.195 19.000 -0.454 0.000 1.285 26 A HN 1.236 nan 8.150 nan 0.000 0.403 27 T N -1.337 113.061 114.554 -0.259 0.000 2.864 27 T HA 0.889 5.237 4.350 -0.005 0.000 0.299 27 T C -0.236 174.455 174.700 -0.016 0.000 1.166 27 T CA -0.037 62.006 62.100 -0.096 0.000 1.007 27 T CB 1.555 70.390 68.868 -0.055 0.000 1.219 27 T HN 1.802 nan 8.240 nan 0.000 0.506 28 T N -1.860 112.728 114.554 0.057 0.000 2.901 28 T HA 0.898 5.245 4.350 -0.005 0.000 0.293 28 T C 0.371 175.123 174.700 0.086 0.000 1.084 28 T CA -0.222 61.953 62.100 0.125 0.000 1.008 28 T CB 1.674 70.658 68.868 0.194 0.000 1.170 28 T HN 1.189 nan 8.240 nan 0.000 0.509 29 G N -0.299 108.563 108.800 0.104 0.000 3.366 29 G HA2 0.588 4.545 3.960 -0.005 0.000 0.179 29 G HA3 0.588 4.545 3.960 -0.005 0.000 0.179 29 G C 1.183 176.146 174.900 0.104 0.000 1.143 29 G CA 0.010 45.155 45.100 0.075 0.000 0.810 29 G HN 1.022 nan 8.290 nan 0.000 0.697 30 A N -0.489 122.379 122.820 0.080 0.000 1.933 30 A HA 0.199 4.516 4.320 -0.005 0.000 0.218 30 A C 1.098 178.765 177.584 0.138 0.000 1.175 30 A CA 1.386 53.477 52.037 0.091 0.000 0.628 30 A CB -0.379 18.652 19.000 0.051 0.000 0.814 30 A HN 0.506 nan 8.150 nan 0.000 0.444 31 E N -2.065 118.190 120.200 0.091 0.000 2.232 31 E HA 0.577 4.924 4.350 -0.005 0.000 0.264 31 E C -1.113 175.538 176.600 0.085 0.000 0.973 31 E CA -0.654 55.743 56.400 -0.004 0.000 0.849 31 E CB 1.328 30.977 29.700 -0.084 0.000 1.198 31 E HN 0.542 nan 8.360 nan 0.000 0.407 32 Y N -1.718 118.589 120.300 0.013 0.000 2.744 32 Y HA 0.838 5.385 4.550 -0.005 0.000 0.330 32 Y C -1.274 174.619 175.900 -0.011 0.000 1.263 32 Y CA -1.224 56.891 58.100 0.024 0.000 1.065 32 Y CB 1.053 39.525 38.460 0.020 0.000 1.306 32 Y HN 0.592 nan 8.280 nan 0.000 0.459 33 A N 0.391 123.332 122.820 0.201 0.000 2.571 33 A HA 0.727 5.044 4.320 -0.005 0.000 0.296 33 A C -1.684 175.834 177.584 -0.110 0.000 1.005 33 A CA -0.552 51.467 52.037 -0.029 0.000 0.682 33 A CB 0.179 19.037 19.000 -0.236 0.000 1.292 33 A HN 1.843 nan 8.150 nan 0.000 0.420 34 A N 0.937 123.675 122.820 -0.137 0.000 2.363 34 A HA 0.654 4.971 4.320 -0.005 0.000 0.270 34 A C -0.429 176.980 177.584 -0.291 0.000 1.121 34 A CA 0.012 51.987 52.037 -0.103 0.000 0.800 34 A CB -0.232 18.739 19.000 -0.047 0.000 1.052 34 A HN 0.935 nan 8.150 nan 0.000 0.493 35 H N 1.057 120.112 119.070 -0.024 0.000 2.539 35 H HA 0.543 5.096 4.556 -0.005 0.000 0.332 35 H C -0.716 174.563 175.328 -0.082 0.000 1.031 35 H CA -0.201 55.813 56.048 -0.057 0.000 1.206 35 H CB 1.199 30.926 29.762 -0.059 0.000 1.446 35 H HN 0.767 nan 8.280 nan 0.000 0.496 36 E N 1.765 121.952 120.200 -0.021 0.000 2.317 36 E HA 0.543 4.890 4.350 -0.005 0.000 0.270 36 E C -1.056 175.459 176.600 -0.142 0.000 0.885 36 E CA -1.012 55.346 56.400 -0.069 0.000 0.760 36 E CB 3.056 32.724 29.700 -0.053 0.000 1.227 36 E HN 0.186 nan 8.360 nan 0.000 0.434 37 V N 3.337 123.141 119.914 -0.184 0.000 2.448 37 V HA 0.157 4.275 4.120 -0.005 0.000 0.295 37 V C -0.123 175.903 176.094 -0.113 0.000 1.025 37 V CA -0.468 61.677 62.300 -0.258 0.000 0.859 37 V CB 1.450 32.966 31.823 -0.512 0.000 0.988 37 V HN 0.629 nan 8.190 nan 0.000 0.431 38 L N 3.123 124.305 121.223 -0.069 0.000 2.463 38 L HA 0.389 4.726 4.340 -0.005 0.000 0.219 38 L C 0.895 177.792 176.870 0.045 0.000 1.088 38 L CA 1.040 55.877 54.840 -0.006 0.000 0.849 38 L CB 0.295 42.351 42.059 -0.004 0.000 1.012 38 L HN 0.688 nan 8.230 nan 0.000 0.468 39 S N -1.691 114.051 115.700 0.070 0.000 2.550 39 S HA 0.580 5.047 4.470 -0.005 0.000 0.270 39 S C -2.572 172.206 174.600 0.296 0.000 1.145 39 S CA -0.499 57.795 58.200 0.157 0.000 0.852 39 S CB 1.295 64.567 63.200 0.121 0.000 1.119 39 S HN 0.069 nan 8.310 nan 0.000 0.465 40 W N 3.527 124.899 121.300 0.121 0.000 3.544 40 W HA 0.587 5.245 4.660 -0.004 0.000 0.326 40 W C -1.244 175.379 176.519 0.174 0.000 1.137 40 W CA -0.589 56.873 57.345 0.196 0.000 1.252 40 W CB 1.255 30.892 29.460 0.294 0.000 1.302 40 W HN 0.785 nan 8.180 nan 0.000 0.467 41 S N 4.871 120.751 115.700 0.300 0.000 2.568 41 S HA 0.902 5.369 4.470 -0.005 0.000 0.293 41 S C -1.557 173.086 174.600 0.072 0.000 1.089 41 S CA -0.566 57.673 58.200 0.065 0.000 0.945 41 S CB 2.680 65.939 63.200 0.098 0.000 1.077 41 S HN 0.620 nan 8.310 nan 0.000 0.485 42 F N 1.747 121.589 119.950 -0.181 0.000 2.619 42 F HA 0.603 5.129 4.527 -0.002 0.000 0.308 42 F C -1.215 174.579 175.800 -0.011 0.000 1.097 42 F CA -0.335 57.594 58.000 -0.118 0.000 0.953 42 F CB 1.902 40.725 39.000 -0.296 0.000 1.287 42 F HN 0.970 nan 8.300 nan 0.000 0.446 43 H N 3.244 121.691 119.070 -1.038 0.000 3.042 43 H HA 0.513 5.067 4.556 -0.003 0.000 0.345 43 H C -1.945 172.851 175.328 -0.887 0.000 1.052 43 H CA -0.232 55.399 56.048 -0.694 0.000 1.311 43 H CB 1.982 31.548 29.762 -0.326 0.000 1.810 43 H HN 0.775 nan 8.280 nan 0.000 0.505 44 S N 3.636 118.679 115.700 -1.094 0.000 2.542 44 S HA 0.484 4.951 4.470 -0.005 0.000 0.293 44 S C -0.738 173.508 174.600 -0.589 0.000 1.089 44 S CA -0.961 56.849 58.200 -0.649 0.000 0.961 44 S CB 3.050 66.121 63.200 -0.215 0.000 1.062 44 S HN 0.736 nan 8.310 nan 0.000 0.483 45 E N 1.388 121.397 120.200 -0.320 0.000 2.260 45 E HA 0.507 4.854 4.350 -0.005 0.000 0.266 45 E C -2.072 174.459 176.600 -0.115 0.000 0.887 45 E CA -0.845 55.445 56.400 -0.184 0.000 0.777 45 E CB 1.436 31.095 29.700 -0.069 0.000 1.205 45 E HN 0.601 nan 8.360 nan 0.000 0.414 46 L N 3.802 124.962 121.223 -0.105 0.000 2.294 46 L HA 0.459 4.796 4.340 -0.005 0.000 0.283 46 L C -0.929 175.901 176.870 -0.065 0.000 1.015 46 L CA -0.198 54.586 54.840 -0.095 0.000 0.831 46 L CB 1.568 43.548 42.059 -0.132 0.000 1.217 46 L HN 0.428 nan 8.230 nan 0.000 0.420 47 S N 3.040 118.710 115.700 -0.050 0.000 2.549 47 S HA 0.830 5.297 4.470 -0.005 0.000 0.279 47 S C 0.290 174.871 174.600 -0.032 0.000 1.321 47 S CA 0.238 58.419 58.200 -0.033 0.000 1.054 47 S CB 0.860 64.044 63.200 -0.025 0.000 0.899 47 S HN 1.059 nan 8.310 nan 0.000 0.497 48 G N -0.014 108.773 108.800 -0.021 0.000 2.430 48 G HA2 0.739 4.696 3.960 -0.005 0.000 0.300 48 G HA3 0.739 4.696 3.960 -0.005 0.000 0.300 48 G C -0.914 173.982 174.900 -0.008 0.000 1.330 48 G CA 0.127 45.217 45.100 -0.016 0.000 0.813 48 G HN 1.022 nan 8.290 nan 0.000 0.487 49 T N 0.000 114.552 114.554 -0.003 0.000 3.816 49 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 49 T CA 0.000 nan 62.100 nan 0.000 1.349 49 T CB 0.000 nan 68.868 nan 0.000 0.612 49 T HN 0.000 nan 8.240 nan 0.000 0.658