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 3ccq_1_2 DATA FIRST_RESID 1 DATA SEQUENCE GKKSKATKKR LAKLDNQNSR VPAWVMLKTD RXXXRNHKRR HWRRNDTDE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 K N 1.133 121.532 120.400 -0.003 0.000 2.211 2 K HA 0.339 4.659 4.320 -0.000 0.000 0.275 2 K C 0.157 176.756 176.600 -0.002 0.000 1.024 2 K CA -0.564 55.721 56.287 -0.003 0.000 0.887 2 K CB 1.857 34.355 32.500 -0.003 0.000 1.084 2 K HN 0.780 nan 8.250 nan 0.000 0.463 3 K N 0.022 120.420 120.400 -0.004 0.000 2.185 3 K HA 0.329 4.649 4.320 -0.000 0.000 0.269 3 K C 0.159 176.758 176.600 -0.002 0.000 0.987 3 K CA -0.607 55.679 56.287 -0.002 0.000 0.865 3 K CB 1.182 33.680 32.500 -0.003 0.000 1.090 3 K HN 0.517 nan 8.250 nan 0.000 0.450 4 S N 1.783 117.483 115.700 -0.001 0.000 2.634 4 S HA 0.050 4.520 4.470 -0.000 0.000 0.261 4 S C 1.044 175.644 174.600 -0.000 0.000 1.271 4 S CA -0.547 57.653 58.200 -0.000 0.000 0.985 4 S CB 1.323 64.523 63.200 0.001 0.000 0.968 4 S HN 0.878 nan 8.310 nan 0.000 0.568 5 K N 0.326 120.725 120.400 -0.000 0.000 2.057 5 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 5 K C 2.242 178.843 176.600 0.001 0.000 1.049 5 K CA 1.258 57.545 56.287 0.000 0.000 0.931 5 K CB -0.878 31.622 32.500 0.000 0.000 0.714 5 K HN 0.739 nan 8.250 nan 0.000 0.440 6 A N 0.537 123.358 122.820 0.002 0.000 1.877 6 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 6 A C 2.196 179.782 177.584 0.003 0.000 1.186 6 A CA 2.161 54.200 52.037 0.003 0.000 0.620 6 A CB -1.089 17.913 19.000 0.003 0.000 0.822 6 A HN 0.419 nan 8.150 nan 0.000 0.443 7 T N -0.349 114.207 114.554 0.003 0.000 2.720 7 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 7 T C 1.986 176.687 174.700 0.003 0.000 1.037 7 T CA 1.887 63.989 62.100 0.003 0.000 1.144 7 T CB -0.204 68.665 68.868 0.003 0.000 0.864 7 T HN 0.611 nan 8.240 nan 0.000 0.444 8 K N 0.946 121.347 120.400 0.001 0.000 2.057 8 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 8 K C 2.250 178.851 176.600 0.002 0.000 1.049 8 K CA 1.237 57.524 56.287 -0.000 0.000 0.931 8 K CB 0.008 32.507 32.500 -0.002 0.000 0.714 8 K HN 0.229 nan 8.250 nan 0.000 0.440 9 K N 0.129 120.531 120.400 0.003 0.000 2.057 9 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 9 K C 2.300 178.903 176.600 0.006 0.000 1.049 9 K CA 1.394 57.684 56.287 0.004 0.000 0.931 9 K CB -0.117 32.386 32.500 0.004 0.000 0.714 9 K HN 0.167 nan 8.250 nan 0.000 0.440 10 R N 0.876 121.379 120.500 0.006 0.000 2.073 10 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 10 R C 2.476 178.781 176.300 0.009 0.000 1.134 10 R CA 1.108 57.212 56.100 0.008 0.000 0.952 10 R CB -0.463 29.842 30.300 0.008 0.000 0.850 10 R HN 0.137 nan 8.270 nan 0.000 0.433 11 L N 0.319 121.547 121.223 0.008 0.000 2.042 11 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 11 L C 2.701 179.576 176.870 0.008 0.000 1.076 11 L CA 1.278 56.123 54.840 0.009 0.000 0.749 11 L CB -0.592 41.470 42.059 0.005 0.000 0.893 11 L HN 0.288 nan 8.230 nan 0.000 0.432 12 A N 0.025 122.848 122.820 0.006 0.000 1.883 12 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 12 A C 2.391 179.980 177.584 0.009 0.000 1.186 12 A CA 2.223 54.264 52.037 0.006 0.000 0.624 12 A CB -0.521 18.482 19.000 0.004 0.000 0.822 12 A HN 0.361 nan 8.150 nan 0.000 0.444 13 K N -0.347 120.059 120.400 0.010 0.000 2.026 13 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 13 K C 1.956 178.564 176.600 0.014 0.000 1.048 13 K CA 1.507 57.801 56.287 0.012 0.000 0.929 13 K CB -0.359 32.148 32.500 0.011 0.000 0.713 13 K HN 0.473 nan 8.250 nan 0.000 0.439 14 L N 0.944 122.176 121.223 0.016 0.000 2.081 14 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 14 L C 2.314 179.198 176.870 0.023 0.000 1.080 14 L CA 1.789 56.641 54.840 0.020 0.000 0.754 14 L CB -0.579 41.493 42.059 0.022 0.000 0.893 14 L HN 0.414 nan 8.230 nan 0.000 0.433 15 D N -0.102 120.310 120.400 0.021 0.000 2.117 15 D HA -0.235 4.405 4.640 -0.000 0.000 0.198 15 D C 1.969 178.282 176.300 0.021 0.000 0.982 15 D CA 1.273 55.287 54.000 0.023 0.000 0.828 15 D CB -0.069 40.740 40.800 0.015 0.000 0.967 15 D HN 0.178 nan 8.370 nan 0.000 0.464 16 N N -0.576 118.134 118.700 0.017 0.000 2.331 16 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 16 N C 1.598 177.116 175.510 0.013 0.000 1.019 16 N CA 0.482 53.541 53.050 0.015 0.000 0.881 16 N CB 0.072 38.568 38.487 0.014 0.000 0.972 16 N HN 0.372 nan 8.380 nan 0.000 0.435 17 Q N 0.155 119.963 119.800 0.014 0.000 2.291 17 Q HA -0.039 4.301 4.340 -0.000 0.000 0.205 17 Q C 1.112 177.118 176.000 0.009 0.000 0.970 17 Q CA 0.737 56.546 55.803 0.010 0.000 0.876 17 Q CB -0.186 28.560 28.738 0.013 0.000 0.935 17 Q HN 0.429 nan 8.270 nan 0.000 0.455 18 N N 0.696 119.407 118.700 0.018 0.000 2.571 18 N HA -0.060 4.680 4.740 -0.000 0.000 0.189 18 N C -0.125 175.395 175.510 0.016 0.000 1.154 18 N CA -0.153 52.912 53.050 0.025 0.000 0.907 18 N CB 0.326 38.839 38.487 0.044 0.000 0.977 18 N HN 0.145 nan 8.380 nan 0.000 0.449 19 S N -0.048 115.656 115.700 0.006 0.000 2.593 19 S HA 0.150 4.620 4.470 -0.000 0.000 0.269 19 S C 0.243 174.829 174.600 -0.024 0.000 1.334 19 S CA -0.816 57.383 58.200 -0.002 0.000 1.015 19 S CB 1.867 65.066 63.200 -0.001 0.000 0.912 19 S HN 0.199 nan 8.310 nan 0.000 0.541 20 R N 0.140 120.622 120.500 -0.031 0.000 2.615 20 R HA 0.336 4.676 4.340 -0.000 0.000 0.270 20 R C -0.848 175.399 176.300 -0.089 0.000 1.081 20 R CA -0.597 55.470 56.100 -0.056 0.000 1.154 20 R CB 0.305 30.577 30.300 -0.047 0.000 1.063 20 R HN 0.603 nan 8.270 nan 0.000 0.519 21 V N 6.086 125.926 119.914 -0.123 0.000 2.450 21 V HA 0.085 4.205 4.120 -0.000 0.000 0.281 21 V C -1.622 174.343 176.094 -0.215 0.000 1.019 21 V CA -1.067 61.124 62.300 -0.182 0.000 1.062 21 V CB 0.333 32.042 31.823 -0.190 0.000 0.979 21 V HN 0.846 nan 8.190 nan 0.000 0.477 22 P HA -0.064 nan 4.420 nan 0.000 0.264 22 P C 0.830 177.934 177.300 -0.328 0.000 1.173 22 P CA 0.470 63.375 63.100 -0.326 0.000 0.761 22 P CB 0.724 32.087 31.700 -0.562 0.000 0.794 23 A N 5.054 127.802 122.820 -0.120 0.000 1.903 23 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 23 A C 2.070 179.657 177.584 0.004 0.000 1.191 23 A CA 2.013 54.033 52.037 -0.029 0.000 0.638 23 A CB -1.721 17.314 19.000 0.059 0.000 0.823 23 A HN 0.863 nan 8.150 nan 0.000 0.451 24 W N -0.137 121.161 121.300 -0.003 0.000 2.392 24 W HA -0.053 4.607 4.660 -0.000 0.000 0.279 24 W C 1.270 177.788 176.519 -0.002 0.000 1.225 24 W CA 1.243 58.587 57.345 -0.002 0.000 1.233 24 W CB -1.205 28.254 29.460 -0.001 0.000 1.122 24 W HN 0.127 nan 8.180 nan 0.000 0.561 25 V N 2.209 121.836 119.914 -0.478 0.000 2.594 25 V HA -0.321 3.799 4.120 -0.000 0.000 0.253 25 V C 2.706 178.723 176.094 -0.128 0.000 1.069 25 V CA 1.844 63.901 62.300 -0.405 0.000 1.082 25 V CB -0.671 30.776 31.823 -0.627 0.000 0.680 25 V HN 0.078 nan 8.190 nan 0.000 0.469 26 M N -0.682 118.858 119.600 -0.099 0.000 2.099 26 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 26 M C 2.227 178.535 176.300 0.012 0.000 1.067 26 M CA 1.812 57.086 55.300 -0.042 0.000 1.124 26 M CB -1.126 31.450 32.600 -0.040 0.000 1.353 26 M HN 0.267 nan 8.290 nan 0.000 0.410 27 L N -0.155 121.100 121.223 0.053 0.000 2.046 27 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 27 L C 2.695 179.614 176.870 0.082 0.000 1.077 27 L CA 1.329 56.212 54.840 0.072 0.000 0.747 27 L CB -0.732 41.388 42.059 0.102 0.000 0.896 27 L HN 0.346 nan 8.230 nan 0.000 0.432 28 K N 0.100 120.575 120.400 0.125 0.000 2.001 28 K HA -0.180 4.141 4.320 -0.000 0.000 0.208 28 K C 2.046 178.693 176.600 0.078 0.000 1.048 28 K CA 1.976 58.341 56.287 0.130 0.000 0.932 28 K CB -0.097 32.544 32.500 0.235 0.000 0.715 28 K HN 0.391 nan 8.250 nan 0.000 0.437 29 T N -1.264 113.321 114.554 0.052 0.000 3.118 29 T HA -0.041 4.309 4.350 -0.000 0.000 0.260 29 T C 0.046 174.758 174.700 0.021 0.000 1.139 29 T CA 0.627 62.743 62.100 0.028 0.000 1.085 29 T CB -0.205 68.665 68.868 0.002 0.000 0.934 29 T HN 0.273 nan 8.240 nan 0.000 0.518 30 D N 2.124 122.538 120.400 0.024 0.000 2.689 30 D HA -0.158 4.482 4.640 -0.000 0.000 0.237 30 D C 0.209 176.515 176.300 0.009 0.000 1.148 30 D CA 1.014 55.025 54.000 0.018 0.000 0.656 30 D CB -1.049 39.763 40.800 0.020 0.000 1.050 30 D HN 0.734 nan 8.370 nan 0.000 0.426 36 N N 1.908 120.408 118.700 -0.333 0.000 2.663 36 N HA 0.065 4.805 4.740 -0.000 0.000 0.250 36 N C 0.411 175.787 175.510 -0.223 0.000 1.129 36 N CA 0.042 52.930 53.050 -0.269 0.000 0.995 36 N CB 0.344 38.750 38.487 -0.135 0.000 1.324 36 N HN 0.509 nan 8.380 nan 0.000 0.512 37 H N 1.207 120.266 119.070 -0.020 0.000 2.541 37 H HA -0.029 4.527 4.556 0.000 0.000 0.289 37 H C 0.372 175.694 175.328 -0.010 0.000 1.054 37 H CA 1.086 57.125 56.048 -0.015 0.000 1.250 37 H CB 0.443 30.196 29.762 -0.015 0.000 1.369 37 H HN 0.375 nan 8.280 nan 0.000 0.578 38 K N 1.011 121.445 120.400 0.057 0.000 2.681 38 K HA 0.170 4.490 4.320 -0.000 0.000 0.211 38 K C -0.253 176.362 176.600 0.024 0.000 1.075 38 K CA -0.240 56.072 56.287 0.042 0.000 1.141 38 K CB 0.671 33.192 32.500 0.036 0.000 0.896 38 K HN 0.160 nan 8.250 nan 0.000 0.470 39 R N 1.995 122.505 120.500 0.017 0.000 2.343 39 R HA 0.117 4.457 4.340 -0.000 0.000 0.326 39 R C -0.012 176.311 176.300 0.038 0.000 1.055 39 R CA 0.114 56.225 56.100 0.019 0.000 0.961 39 R CB 0.445 30.748 30.300 0.004 0.000 0.978 39 R HN 0.103 nan 8.270 nan 0.000 0.443 40 R N 2.206 122.739 120.500 0.055 0.000 2.514 40 R HA 0.186 4.526 4.340 -0.000 0.000 0.301 40 R C -1.163 175.207 176.300 0.118 0.000 0.962 40 R CA -0.784 55.357 56.100 0.068 0.000 0.882 40 R CB 1.071 31.402 30.300 0.052 0.000 1.143 40 R HN 0.523 nan 8.270 nan 0.000 0.452 41 H N 4.256 123.312 119.070 -0.025 0.000 2.457 41 H HA 0.140 4.696 4.556 -0.000 0.000 0.335 41 H C 0.878 176.165 175.328 -0.069 0.000 1.115 41 H CA -0.717 55.290 56.048 -0.069 0.000 1.219 41 H CB 0.721 30.368 29.762 -0.191 0.000 1.471 41 H HN 0.730 nan 8.280 nan 0.000 0.491 42 W N 4.553 125.552 121.300 -0.502 0.000 2.338 42 W HA -0.159 4.501 4.660 0.000 0.000 0.304 42 W C 1.143 177.501 176.519 -0.268 0.000 1.212 42 W CA 1.051 58.194 57.345 -0.336 0.000 1.264 42 W CB -0.418 28.853 29.460 -0.316 0.000 1.142 42 W HN 0.557 nan 8.180 nan 0.000 0.512 43 R N 0.257 119.949 120.500 -1.346 0.000 2.048 43 R HA -0.007 4.333 4.340 -0.000 0.000 0.221 43 R C 2.725 178.830 176.300 -0.325 0.000 1.174 43 R CA 0.541 56.093 56.100 -0.914 0.000 0.971 43 R CB -0.286 29.146 30.300 -1.446 0.000 0.863 43 R HN -0.209 nan 8.270 nan 0.000 0.439 44 R N 0.871 121.305 120.500 -0.110 0.000 2.127 44 R HA 0.003 4.343 4.340 -0.000 0.000 0.238 44 R C 0.686 176.964 176.300 -0.037 0.000 1.134 44 R CA 0.902 56.975 56.100 -0.045 0.000 0.975 44 R CB -0.661 29.618 30.300 -0.036 0.000 0.865 44 R HN 0.347 nan 8.270 nan 0.000 0.447 45 N N 0.243 118.928 118.700 -0.026 0.000 2.681 45 N HA 0.110 4.850 4.740 -0.000 0.000 0.311 45 N C -0.975 174.530 175.510 -0.008 0.000 1.303 45 N CA -0.350 52.695 53.050 -0.007 0.000 0.926 45 N CB 0.883 39.380 38.487 0.018 0.000 1.136 45 N HN -0.127 nan 8.380 nan 0.000 0.592 46 D N -0.569 119.835 120.400 0.007 0.000 2.977 46 D HA 0.243 4.883 4.640 -0.000 0.000 0.220 46 D C -0.669 175.642 176.300 0.018 0.000 1.267 46 D CA -0.381 53.627 54.000 0.013 0.000 0.884 46 D CB 1.253 42.058 40.800 0.007 0.000 1.667 46 D HN 0.493 nan 8.370 nan 0.000 0.536 47 T N 0.391 114.958 114.554 0.023 0.000 2.902 47 T HA 0.625 4.975 4.350 -0.000 0.000 0.287 47 T C 0.053 174.763 174.700 0.017 0.000 1.048 47 T CA -0.507 61.606 62.100 0.022 0.000 0.941 47 T CB 0.738 69.622 68.868 0.026 0.000 1.432 47 T HN 0.173 nan 8.240 nan 0.000 0.586 48 D N 0.092 120.501 120.400 0.016 0.000 2.437 48 D HA 0.606 5.246 4.640 -0.000 0.000 0.259 48 D C -0.058 176.250 176.300 0.012 0.000 1.118 48 D CA 0.020 54.027 54.000 0.012 0.000 1.017 48 D CB 0.376 41.183 40.800 0.011 0.000 1.120 48 D HN 0.859 nan 8.370 nan 0.000 0.541 49 E N 0.000 120.206 120.200 0.010 0.000 2.725 49 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 49 E CA 0.000 56.406 56.400 0.009 0.000 0.976 49 E CB 0.000 29.705 29.700 0.009 0.000 0.812 49 E HN 0.000 nan 8.360 nan 0.000 0.440