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 2khk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAIEKRQKE IADGLASAER AHKDLDLAKA SATDQLKKAK AEAQVIIEQA DATA SEQUENCE NKR 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 M HA 0.000 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 1.007 123.829 122.820 0.002 0.000 1.884 2 A HA 0.058 4.380 4.320 0.002 0.000 0.212 2 A C -0.233 177.352 177.584 0.002 0.000 1.265 2 A CA 0.341 52.379 52.037 0.002 0.000 0.626 2 A CB -0.030 18.972 19.000 0.003 0.000 0.943 2 A HN -0.142 8.009 8.150 0.002 0.000 0.466 3 A N -1.439 121.382 122.820 0.002 0.000 2.279 3 A HA 0.054 4.375 4.320 0.001 0.000 0.306 3 A C -0.062 177.523 177.584 0.001 0.000 1.300 3 A CA -0.411 51.627 52.037 0.001 0.000 0.925 3 A CB -0.296 18.705 19.000 0.001 0.000 1.152 3 A HN -0.229 7.922 8.150 0.002 0.000 0.544 4 I N 0.901 121.472 120.570 0.001 0.000 2.094 4 I HA -0.172 3.999 4.170 0.001 0.000 0.234 4 I C 0.651 176.769 176.117 0.001 0.000 1.063 4 I CA 1.787 63.088 61.300 0.001 0.000 1.328 4 I CB 0.717 38.718 38.000 0.001 0.000 1.058 4 I HN 0.413 8.623 8.210 0.001 0.000 0.400 5 E N -2.280 117.921 120.200 0.001 0.000 4.032 5 E HA 0.027 4.377 4.350 0.000 0.000 0.202 5 E C -1.779 174.821 176.600 0.000 0.000 1.093 5 E CA 0.186 56.586 56.400 0.000 0.000 1.472 5 E CB 0.468 30.168 29.700 0.000 0.000 1.197 5 E HN -0.201 8.160 8.360 0.001 0.000 0.396 6 K N 0.883 121.283 120.400 0.000 0.000 2.762 6 K HA 0.170 4.490 4.320 0.000 0.000 0.272 6 K C -2.349 174.251 176.600 0.000 0.000 1.093 6 K CA 0.127 56.414 56.287 0.000 0.000 1.048 6 K CB 0.773 33.273 32.500 0.000 0.000 1.304 6 K HN -0.169 8.081 8.250 0.001 0.000 0.511 7 R N 0.324 120.824 120.500 0.000 0.000 2.736 7 R HA 0.256 4.596 4.340 -0.000 0.000 0.250 7 R C -1.304 174.996 176.300 -0.000 0.000 1.098 7 R CA 0.114 56.214 56.100 -0.000 0.000 0.978 7 R CB 0.697 30.997 30.300 0.000 0.000 1.263 7 R HN -0.109 8.161 8.270 -0.000 0.000 0.460 8 Q N 2.740 122.539 119.800 -0.001 0.000 2.642 8 Q HA 0.064 4.403 4.340 -0.001 0.000 0.202 8 Q C -0.042 175.957 176.000 -0.002 0.000 0.845 8 Q CA 0.252 56.055 55.803 -0.001 0.000 0.873 8 Q CB 1.068 29.805 28.738 -0.001 0.000 1.190 8 Q HN 0.407 8.677 8.270 -0.001 0.000 0.642 9 K N 2.601 123.000 120.400 -0.002 0.000 2.357 9 K HA 0.212 4.531 4.320 -0.003 0.000 0.251 9 K C -0.358 176.241 176.600 -0.003 0.000 1.069 9 K CA -0.497 55.788 56.287 -0.003 0.000 0.994 9 K CB 0.121 32.619 32.500 -0.003 0.000 1.411 9 K HN 0.021 8.270 8.250 -0.002 0.000 0.450 10 E N 3.792 123.991 120.200 -0.003 0.000 2.216 10 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 10 E C 1.229 177.826 176.600 -0.004 0.000 0.988 10 E CA 2.339 58.738 56.400 -0.002 0.000 0.834 10 E CB 0.374 30.073 29.700 -0.002 0.000 0.772 10 E HN 0.317 8.676 8.360 -0.003 0.000 0.479 11 I N -3.515 117.051 120.570 -0.006 0.000 2.315 11 I HA -0.402 3.763 4.170 -0.009 0.000 0.251 11 I C 1.121 177.232 176.117 -0.009 0.000 1.125 11 I CA 2.781 64.076 61.300 -0.008 0.000 1.392 11 I CB -0.981 37.014 38.000 -0.009 0.000 1.065 11 I HN -0.112 8.072 8.210 -0.005 0.023 0.424 12 A N -0.083 122.733 122.820 -0.007 0.000 1.845 12 A HA -0.397 3.918 4.320 -0.008 0.000 0.215 12 A C 1.927 179.508 177.584 -0.006 0.000 1.195 12 A CA 3.359 55.392 52.037 -0.007 0.000 0.616 12 A CB -0.957 18.040 19.000 -0.005 0.000 0.832 12 A HN -0.370 7.757 8.150 -0.006 0.020 0.443 13 D N -1.463 118.935 120.400 -0.003 0.000 2.123 13 D HA -0.320 4.320 4.640 -0.000 0.000 0.196 13 D C 2.419 178.719 176.300 -0.001 0.000 0.992 13 D CA 3.488 57.488 54.000 -0.001 0.000 0.833 13 D CB -0.086 40.714 40.800 0.001 0.000 0.954 13 D HN -0.285 8.083 8.370 -0.003 0.000 0.455 14 G N -0.825 107.973 108.800 -0.003 0.000 2.422 14 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 14 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.218 14 G C 1.687 176.579 174.900 -0.013 0.000 1.140 14 G CA 1.664 46.762 45.100 -0.005 0.000 0.775 14 G HN 0.152 8.431 8.290 -0.004 0.008 0.545 15 L N 2.053 123.266 121.223 -0.017 0.000 2.044 15 L HA -0.165 4.150 4.340 -0.042 0.000 0.205 15 L C 2.151 179.009 176.870 -0.021 0.000 1.075 15 L CA 2.482 57.306 54.840 -0.027 0.000 0.747 15 L CB -0.922 41.123 42.059 -0.024 0.000 0.903 15 L HN -0.094 8.003 8.230 -0.013 0.125 0.435 16 A N -1.472 121.343 122.820 -0.009 0.000 1.930 16 A HA -0.290 4.028 4.320 -0.003 0.000 0.217 16 A C 2.394 179.982 177.584 0.007 0.000 1.175 16 A CA 3.099 55.135 52.037 -0.002 0.000 0.627 16 A CB -0.700 18.301 19.000 0.000 0.000 0.815 16 A HN 0.338 8.483 8.150 -0.008 0.000 0.443 17 S N -0.826 114.879 115.700 0.009 0.000 2.371 17 S HA -0.220 4.262 4.470 0.021 0.000 0.224 17 S C 2.067 176.689 174.600 0.038 0.000 1.029 17 S CA 3.444 61.656 58.200 0.020 0.000 0.978 17 S CB -0.249 62.961 63.200 0.017 0.000 0.833 17 S HN -0.035 8.277 8.310 0.003 0.000 0.466 18 A N 0.673 123.508 122.820 0.025 0.000 1.970 18 A HA -0.058 4.337 4.320 0.125 0.000 0.216 18 A C 1.765 179.372 177.584 0.038 0.000 1.170 18 A CA 2.794 54.858 52.037 0.044 0.000 0.645 18 A CB -0.493 18.480 19.000 -0.045 0.000 0.816 18 A HN -0.012 8.033 8.150 0.004 0.108 0.447 19 E N -0.276 119.921 120.200 -0.005 0.000 2.028 19 E HA -0.377 3.957 4.350 -0.026 0.000 0.190 19 E C 2.190 178.823 176.600 0.054 0.000 0.984 19 E CA 3.200 59.601 56.400 0.003 0.000 0.800 19 E CB -0.006 29.685 29.700 -0.014 0.000 0.758 19 E HN 0.077 8.329 8.360 -0.011 0.102 0.448 20 R N -1.379 119.146 120.500 0.042 0.000 2.105 20 R HA -0.310 4.051 4.340 0.034 0.000 0.239 20 R C 2.405 178.738 176.300 0.056 0.000 1.135 20 R CA 3.227 59.352 56.100 0.041 0.000 0.967 20 R CB -0.105 30.211 30.300 0.027 0.000 0.861 20 R HN -0.065 8.223 8.270 0.029 0.000 0.442 21 A N -1.136 121.731 122.820 0.079 0.000 1.855 21 A HA -0.181 4.162 4.320 0.039 0.000 0.215 21 A C 2.088 179.719 177.584 0.079 0.000 1.191 21 A CA 3.057 55.138 52.037 0.073 0.000 0.613 21 A CB -0.923 18.128 19.000 0.086 0.000 0.829 21 A HN -0.464 7.726 8.150 0.084 0.009 0.442 22 H N -0.713 118.357 119.070 -0.000 0.000 2.319 22 H HA -0.346 4.210 4.556 -0.000 0.000 0.299 22 H C 3.078 178.406 175.328 -0.000 0.000 1.092 22 H CA 4.738 60.786 56.048 -0.000 0.000 1.302 22 H CB -0.252 29.510 29.762 -0.000 0.000 1.373 22 H HN -0.142 8.338 8.280 0.334 0.000 0.497 23 K N -1.539 118.937 120.400 0.127 0.000 2.026 23 K HA -0.368 3.990 4.320 0.064 0.000 0.208 23 K C 2.102 178.722 176.600 0.034 0.000 1.048 23 K CA 3.596 59.922 56.287 0.065 0.000 0.929 23 K CB -0.219 32.310 32.500 0.049 0.000 0.713 23 K HN 0.070 8.407 8.250 0.143 0.000 0.439 24 D N 0.296 120.713 120.400 0.029 0.000 2.087 24 D HA -0.273 4.374 4.640 0.011 0.000 0.192 24 D C 2.271 178.570 176.300 -0.001 0.000 0.993 24 D CA 3.489 57.497 54.000 0.012 0.000 0.828 24 D CB 0.198 41.005 40.800 0.011 0.000 0.968 24 D HN -0.423 7.866 8.370 0.041 0.105 0.448 25 L N -0.648 120.566 121.223 -0.016 0.000 2.042 25 L HA -0.462 3.861 4.340 -0.029 0.000 0.210 25 L C 1.745 178.598 176.870 -0.028 0.000 1.076 25 L CA 3.142 57.961 54.840 -0.036 0.000 0.749 25 L CB 0.084 42.096 42.059 -0.078 0.000 0.893 25 L HN 0.135 8.357 8.230 -0.014 0.000 0.432 26 D N -0.063 120.325 120.400 -0.019 0.000 2.087 26 D HA -0.351 4.279 4.640 -0.016 0.000 0.192 26 D C 2.406 178.705 176.300 -0.002 0.000 0.993 26 D CA 4.812 58.807 54.000 -0.007 0.000 0.828 26 D CB -0.060 40.748 40.800 0.014 0.000 0.968 26 D HN -0.295 8.066 8.370 -0.015 0.000 0.448 27 L N -1.228 119.997 121.223 0.003 0.000 2.079 27 L HA -0.446 3.896 4.340 0.004 0.000 0.210 27 L C 2.068 178.937 176.870 -0.001 0.000 1.081 27 L CA 3.272 58.114 54.840 0.003 0.000 0.752 27 L CB -0.330 41.732 42.059 0.006 0.000 0.896 27 L HN 0.069 8.304 8.230 0.008 0.000 0.433 28 A N -0.629 122.188 122.820 -0.004 0.000 1.845 28 A HA -0.392 3.925 4.320 -0.004 0.000 0.215 28 A C 1.939 179.519 177.584 -0.008 0.000 1.195 28 A CA 3.311 55.344 52.037 -0.006 0.000 0.616 28 A CB -0.961 18.033 19.000 -0.009 0.000 0.832 28 A HN 0.171 8.234 8.150 -0.005 0.084 0.443 29 K N -1.255 119.138 120.400 -0.011 0.000 2.044 29 K HA -0.397 3.916 4.320 -0.011 0.000 0.210 29 K C 2.628 179.224 176.600 -0.007 0.000 1.049 29 K CA 3.193 59.473 56.287 -0.011 0.000 0.927 29 K CB -0.011 32.479 32.500 -0.016 0.000 0.713 29 K HN 0.026 8.268 8.250 -0.014 0.000 0.443 30 A N -1.132 121.685 122.820 -0.005 0.000 1.883 30 A HA -0.295 4.024 4.320 -0.002 0.000 0.217 30 A C 1.893 179.476 177.584 -0.002 0.000 1.186 30 A CA 3.219 55.255 52.037 -0.002 0.000 0.624 30 A CB -0.874 18.126 19.000 0.000 0.000 0.822 30 A HN 0.271 8.417 8.150 -0.005 0.000 0.444 31 S N -0.992 114.707 115.700 -0.002 0.000 2.370 31 S HA -0.385 4.084 4.470 -0.001 0.000 0.226 31 S C 2.052 176.650 174.600 -0.002 0.000 1.033 31 S CA 3.189 61.388 58.200 -0.001 0.000 1.011 31 S CB -0.298 62.901 63.200 -0.001 0.000 0.852 31 S HN -0.048 8.154 8.310 -0.002 0.107 0.457 32 A N 1.039 123.857 122.820 -0.003 0.000 1.845 32 A HA -0.259 4.059 4.320 -0.003 0.000 0.215 32 A C 1.962 179.544 177.584 -0.003 0.000 1.195 32 A CA 3.322 55.357 52.037 -0.004 0.000 0.616 32 A CB -0.857 18.140 19.000 -0.005 0.000 0.832 32 A HN 0.166 8.314 8.150 -0.004 0.000 0.443 33 T N 1.073 115.625 114.554 -0.004 0.000 2.635 33 T HA -0.465 3.883 4.350 -0.003 0.000 0.267 33 T C 2.039 176.737 174.700 -0.002 0.000 1.040 33 T CA 5.225 67.323 62.100 -0.003 0.000 1.156 33 T CB -0.861 68.005 68.868 -0.003 0.000 0.863 33 T HN 0.042 8.280 8.240 -0.004 0.000 0.430 34 D N 1.544 121.943 120.400 -0.002 0.000 2.104 34 D HA -0.293 4.346 4.640 -0.001 0.000 0.194 34 D C 2.541 178.840 176.300 -0.001 0.000 0.994 34 D CA 4.009 58.008 54.000 -0.001 0.000 0.830 34 D CB 0.011 40.811 40.800 -0.000 0.000 0.959 34 D HN -0.033 8.336 8.370 -0.002 0.000 0.452 35 Q N -0.654 119.145 119.800 -0.001 0.000 2.030 35 Q HA -0.332 4.007 4.340 -0.001 0.000 0.204 35 Q C 2.800 178.799 176.000 -0.001 0.000 0.986 35 Q CA 3.450 59.253 55.803 -0.001 0.000 0.843 35 Q CB 0.114 28.852 28.738 -0.001 0.000 0.904 35 Q HN -0.100 8.062 8.270 -0.001 0.107 0.420 36 L N -0.476 120.746 121.223 -0.002 0.000 1.994 36 L HA -0.446 3.893 4.340 -0.002 0.000 0.208 36 L C 1.928 178.797 176.870 -0.001 0.000 1.071 36 L CA 3.353 58.192 54.840 -0.002 0.000 0.745 36 L CB -0.527 41.531 42.059 -0.002 0.000 0.892 36 L HN 0.574 8.803 8.230 -0.002 0.000 0.431 37 K N -1.020 119.379 120.400 -0.001 0.000 2.044 37 K HA -0.497 3.822 4.320 -0.001 0.000 0.210 37 K C 2.082 178.682 176.600 -0.001 0.000 1.049 37 K CA 3.504 59.790 56.287 -0.001 0.000 0.927 37 K CB -0.345 32.155 32.500 -0.001 0.000 0.713 37 K HN 0.280 8.529 8.250 -0.001 0.000 0.443 38 K N -1.343 119.056 120.400 -0.001 0.000 1.991 38 K HA -0.345 3.975 4.320 -0.000 0.000 0.212 38 K C 2.137 178.736 176.600 -0.001 0.000 1.049 38 K CA 3.051 59.337 56.287 -0.001 0.000 0.932 38 K CB -0.206 32.293 32.500 -0.000 0.000 0.717 38 K HN -0.081 8.168 8.250 -0.001 0.000 0.441 39 A N -1.551 121.268 122.820 -0.001 0.000 1.873 39 A HA -0.354 3.965 4.320 -0.001 0.000 0.218 39 A C 2.294 179.878 177.584 -0.001 0.000 1.193 39 A CA 3.256 55.292 52.037 -0.001 0.000 0.629 39 A CB -0.853 18.146 19.000 -0.001 0.000 0.826 39 A HN -0.080 8.069 8.150 -0.001 0.000 0.447 40 K N -1.289 119.110 120.400 -0.001 0.000 1.978 40 K HA -0.419 3.901 4.320 -0.001 0.000 0.214 40 K C 2.282 178.882 176.600 -0.001 0.000 1.049 40 K CA 3.219 59.506 56.287 -0.001 0.000 0.939 40 K CB -0.083 32.417 32.500 -0.001 0.000 0.721 40 K HN 0.027 8.276 8.250 -0.001 0.000 0.441 41 A N -2.259 120.560 122.820 -0.001 0.000 1.986 41 A HA -0.270 4.049 4.320 -0.000 0.000 0.220 41 A C 2.640 180.224 177.584 -0.000 0.000 1.171 41 A CA 2.886 54.923 52.037 -0.000 0.000 0.640 41 A CB -0.880 18.119 19.000 -0.000 0.000 0.811 41 A HN -0.022 8.128 8.150 -0.001 0.000 0.451 42 E N -2.322 117.878 120.200 -0.000 0.000 2.107 42 E HA -0.302 4.048 4.350 -0.000 0.000 0.191 42 E C 2.050 178.649 176.600 -0.000 0.000 0.982 42 E CA 2.137 58.536 56.400 -0.000 0.000 0.809 42 E CB 0.023 29.723 29.700 -0.000 0.000 0.756 42 E HN -0.205 8.041 8.360 -0.000 0.114 0.459 43 A N -2.695 120.125 122.820 -0.000 0.000 1.986 43 A HA -0.234 4.085 4.320 -0.000 0.000 0.220 43 A C 0.654 178.238 177.584 -0.000 0.000 1.171 43 A CA 2.438 54.475 52.037 -0.000 0.000 0.640 43 A CB 0.019 19.018 19.000 -0.001 0.000 0.811 43 A HN -0.087 7.958 8.150 -0.001 0.104 0.451 44 Q N -5.806 113.993 119.800 -0.000 0.000 1.640 44 Q HA -0.076 4.264 4.340 -0.000 0.000 0.145 44 Q C -1.660 174.339 176.000 -0.000 0.000 0.551 44 Q CA 0.247 56.050 55.803 -0.000 0.000 0.876 44 Q CB 1.693 30.431 28.738 -0.000 0.000 0.958 44 Q HN -0.656 7.593 8.270 -0.000 0.021 0.214 45 V N 0.025 119.938 119.914 -0.000 0.000 2.859 45 V HA 0.220 4.340 4.120 -0.000 0.000 0.276 45 V C -2.371 173.723 176.094 -0.000 0.000 1.496 45 V CA 0.346 62.646 62.300 -0.000 0.000 0.929 45 V CB 0.813 32.636 31.823 -0.000 0.000 1.147 45 V HN -0.052 8.137 8.190 -0.000 0.000 0.449 46 I N 5.945 126.514 120.570 -0.000 0.000 2.607 46 I HA 0.301 4.470 4.170 -0.000 0.000 0.290 46 I C -0.226 175.891 176.117 -0.000 0.000 1.129 46 I CA -0.573 60.727 61.300 -0.000 0.000 1.042 46 I CB 2.765 40.765 38.000 -0.001 0.000 1.242 46 I HN -0.041 8.168 8.210 -0.000 0.000 0.421 47 I N 2.866 123.436 120.570 -0.000 0.000 3.524 47 I HA -0.035 4.135 4.170 -0.000 0.000 0.239 47 I C -0.640 175.477 176.117 -0.000 0.000 1.291 47 I CA -0.336 60.964 61.300 -0.000 0.000 1.048 47 I CB 0.697 38.697 38.000 -0.000 0.000 1.528 47 I HN 0.064 8.273 8.210 -0.000 0.000 0.814 48 E N 0.169 120.369 120.200 -0.000 0.000 2.244 48 E HA 0.235 4.585 4.350 -0.001 0.000 0.266 48 E C -1.152 175.448 176.600 -0.000 0.000 0.914 48 E CA -0.822 55.578 56.400 -0.000 0.000 0.794 48 E CB 1.468 31.168 29.700 -0.000 0.000 1.210 48 E HN 0.035 8.395 8.360 -0.000 0.000 0.414 49 Q N 0.806 120.606 119.800 -0.001 0.000 2.257 49 Q HA 0.156 4.495 4.340 -0.001 0.000 0.255 49 Q C -0.667 175.333 176.000 -0.000 0.000 0.920 49 Q CA -0.690 55.113 55.803 -0.001 0.000 0.927 49 Q CB 0.899 29.636 28.738 -0.001 0.000 1.229 49 Q HN 0.211 8.480 8.270 -0.001 0.000 0.433 50 A N 3.798 126.618 122.820 -0.000 0.000 2.279 50 A HA 0.144 4.464 4.320 0.000 0.000 0.306 50 A C -0.383 177.201 177.584 -0.000 0.000 1.300 50 A CA -0.349 51.688 52.037 -0.000 0.000 0.925 50 A CB 0.012 19.012 19.000 0.000 0.000 1.152 50 A HN 0.386 8.536 8.150 -0.000 0.000 0.544 51 N N 2.618 121.318 118.700 0.000 0.000 2.376 51 N HA -0.062 4.678 4.740 -0.000 0.000 0.177 51 N C 0.520 176.030 175.510 0.000 0.000 1.024 51 N CA 1.930 54.980 53.050 -0.000 0.000 0.893 51 N CB 0.316 38.803 38.487 -0.000 0.000 0.980 51 N HN 0.554 8.934 8.380 0.000 0.000 0.439 52 K N -1.303 119.098 120.400 0.001 0.000 2.431 52 K HA 0.233 4.553 4.320 0.001 0.000 0.213 52 K C -0.297 176.304 176.600 0.001 0.000 1.258 52 K CA 0.250 56.537 56.287 0.001 0.000 0.845 52 K CB 1.212 33.713 32.500 0.002 0.000 1.498 52 K HN -0.049 8.201 8.250 0.001 0.000 0.451 53 R N 0.000 120.501 120.500 0.001 0.000 0.000 53 R HA 0.000 4.340 4.340 0.001 0.000 0.000 53 R CA 0.000 56.100 56.100 0.001 0.000 0.000 53 R CB 0.000 30.301 30.300 0.001 0.000 0.000 53 R HN 0.000 8.271 8.270 0.001 0.000 0.000