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 3cc7_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 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 K N 1.262 121.659 120.400 -0.004 0.000 2.339 2 K HA 0.303 4.623 4.320 -0.000 0.000 0.264 2 K C -0.024 176.574 176.600 -0.004 0.000 0.986 2 K CA -0.659 55.625 56.287 -0.005 0.000 0.866 2 K CB 2.017 34.515 32.500 -0.004 0.000 1.103 2 K HN 0.796 nan 8.250 nan 0.000 0.441 3 K N 0.339 120.736 120.400 -0.005 0.000 2.205 3 K HA 0.302 4.622 4.320 -0.000 0.000 0.279 3 K C 0.300 176.898 176.600 -0.003 0.000 1.027 3 K CA -0.507 55.778 56.287 -0.004 0.000 0.932 3 K CB 1.023 33.520 32.500 -0.005 0.000 1.032 3 K HN 0.479 nan 8.250 nan 0.000 0.466 4 S N 1.620 117.319 115.700 -0.002 0.000 2.655 4 S HA 0.075 4.545 4.470 -0.000 0.000 0.265 4 S C 1.022 175.621 174.600 -0.001 0.000 1.240 4 S CA -0.617 57.582 58.200 -0.001 0.000 0.986 4 S CB 1.382 64.582 63.200 -0.000 0.000 0.985 4 S HN 0.867 nan 8.310 nan 0.000 0.562 5 K N 0.184 120.583 120.400 -0.001 0.000 2.097 5 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 5 K C 2.182 178.782 176.600 0.000 0.000 1.049 5 K CA 1.271 57.558 56.287 -0.001 0.000 0.933 5 K CB -0.821 31.679 32.500 -0.000 0.000 0.717 5 K HN 0.740 nan 8.250 nan 0.000 0.442 6 A N 0.303 123.124 122.820 0.001 0.000 1.897 6 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 6 A C 2.163 179.749 177.584 0.002 0.000 1.181 6 A CA 1.949 53.988 52.037 0.002 0.000 0.620 6 A CB -0.906 18.095 19.000 0.003 0.000 0.821 6 A HN 0.369 nan 8.150 nan 0.000 0.443 7 T N -0.368 114.187 114.554 0.002 0.000 2.720 7 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 7 T C 1.982 176.683 174.700 0.002 0.000 1.037 7 T CA 1.803 63.905 62.100 0.002 0.000 1.144 7 T CB -0.173 68.696 68.868 0.002 0.000 0.864 7 T HN 0.586 nan 8.240 nan 0.000 0.444 8 K N 0.804 121.204 120.400 0.000 0.000 2.097 8 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 8 K C 2.192 178.793 176.600 0.000 0.000 1.050 8 K CA 1.147 57.434 56.287 -0.001 0.000 0.938 8 K CB 0.034 32.532 32.500 -0.003 0.000 0.718 8 K HN 0.236 nan 8.250 nan 0.000 0.442 9 K N 0.024 120.425 120.400 0.002 0.000 2.057 9 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 9 K C 2.244 178.847 176.600 0.005 0.000 1.050 9 K CA 1.218 57.507 56.287 0.003 0.000 0.935 9 K CB -0.025 32.477 32.500 0.004 0.000 0.715 9 K HN 0.118 nan 8.250 nan 0.000 0.439 10 R N 0.812 121.315 120.500 0.005 0.000 2.066 10 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 10 R C 2.386 178.691 176.300 0.008 0.000 1.131 10 R CA 1.056 57.160 56.100 0.007 0.000 0.955 10 R CB -0.413 29.892 30.300 0.007 0.000 0.851 10 R HN 0.137 nan 8.270 nan 0.000 0.432 11 L N 0.333 121.560 121.223 0.007 0.000 2.079 11 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 11 L C 2.670 179.544 176.870 0.007 0.000 1.081 11 L CA 1.203 56.048 54.840 0.007 0.000 0.752 11 L CB -0.590 41.471 42.059 0.003 0.000 0.896 11 L HN 0.284 nan 8.230 nan 0.000 0.433 12 A N 0.036 122.858 122.820 0.004 0.000 1.877 12 A HA -0.258 4.062 4.320 -0.000 0.000 0.216 12 A C 2.403 179.992 177.584 0.008 0.000 1.186 12 A CA 1.949 53.988 52.037 0.004 0.000 0.620 12 A CB -0.433 18.568 19.000 0.003 0.000 0.822 12 A HN 0.318 nan 8.150 nan 0.000 0.443 13 K N -0.308 120.097 120.400 0.009 0.000 2.026 13 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 13 K C 1.919 178.527 176.600 0.013 0.000 1.048 13 K CA 1.414 57.707 56.287 0.011 0.000 0.929 13 K CB -0.340 32.167 32.500 0.010 0.000 0.713 13 K HN 0.466 nan 8.250 nan 0.000 0.439 14 L N 0.854 122.085 121.223 0.014 0.000 2.079 14 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 14 L C 2.256 179.138 176.870 0.020 0.000 1.081 14 L CA 1.774 56.625 54.840 0.018 0.000 0.752 14 L CB -0.485 41.586 42.059 0.020 0.000 0.896 14 L HN 0.381 nan 8.230 nan 0.000 0.433 15 D N -0.300 120.111 120.400 0.018 0.000 2.117 15 D HA -0.221 4.419 4.640 -0.000 0.000 0.198 15 D C 1.996 178.308 176.300 0.019 0.000 0.982 15 D CA 1.115 55.128 54.000 0.020 0.000 0.828 15 D CB -0.030 40.778 40.800 0.013 0.000 0.967 15 D HN 0.160 nan 8.370 nan 0.000 0.464 16 N N -0.433 118.276 118.700 0.015 0.000 2.331 16 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 16 N C 1.555 177.072 175.510 0.011 0.000 1.019 16 N CA 0.498 53.556 53.050 0.013 0.000 0.881 16 N CB 0.083 38.578 38.487 0.013 0.000 0.972 16 N HN 0.372 nan 8.380 nan 0.000 0.435 17 Q N 0.075 119.882 119.800 0.012 0.000 2.291 17 Q HA -0.054 4.286 4.340 -0.000 0.000 0.205 17 Q C 0.829 176.833 176.000 0.007 0.000 0.970 17 Q CA 0.736 56.544 55.803 0.008 0.000 0.876 17 Q CB -0.162 28.583 28.738 0.012 0.000 0.935 17 Q HN 0.349 nan 8.270 nan 0.000 0.455 18 N N 0.070 118.779 118.700 0.015 0.000 2.515 18 N HA -0.005 4.735 4.740 -0.000 0.000 0.191 18 N C -0.407 175.111 175.510 0.013 0.000 1.182 18 N CA -0.258 52.804 53.050 0.020 0.000 0.879 18 N CB 0.426 38.935 38.487 0.037 0.000 0.984 18 N HN -0.002 nan 8.380 nan 0.000 0.453 19 S N -0.052 115.650 115.700 0.003 0.000 2.617 19 S HA 0.156 4.626 4.470 -0.000 0.000 0.259 19 S C 0.394 174.980 174.600 -0.024 0.000 1.301 19 S CA -0.402 57.795 58.200 -0.005 0.000 0.984 19 S CB 1.162 64.359 63.200 -0.006 0.000 0.954 19 S HN 0.270 nan 8.310 nan 0.000 0.572 20 R N 0.107 120.588 120.500 -0.033 0.000 2.573 20 R HA 0.442 4.782 4.340 -0.000 0.000 0.272 20 R C -1.174 175.071 176.300 -0.091 0.000 1.009 20 R CA -0.607 55.459 56.100 -0.056 0.000 1.059 20 R CB 0.576 30.849 30.300 -0.046 0.000 1.112 20 R HN 0.423 nan 8.270 nan 0.000 0.517 21 V N 5.856 125.697 119.914 -0.123 0.000 2.450 21 V HA 0.084 4.204 4.120 -0.000 0.000 0.281 21 V C -1.649 174.316 176.094 -0.214 0.000 1.019 21 V CA -0.987 61.204 62.300 -0.182 0.000 1.062 21 V CB 0.334 32.046 31.823 -0.185 0.000 0.979 21 V HN 0.810 nan 8.190 nan 0.000 0.477 22 P HA -0.028 nan 4.420 nan 0.000 0.266 22 P C 0.795 177.907 177.300 -0.313 0.000 1.186 22 P CA 0.326 63.236 63.100 -0.317 0.000 0.767 22 P CB 0.789 32.179 31.700 -0.517 0.000 0.820 23 A N 4.667 127.420 122.820 -0.111 0.000 1.917 23 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 23 A C 2.076 179.673 177.584 0.020 0.000 1.182 23 A CA 1.898 53.921 52.037 -0.024 0.000 0.633 23 A CB -1.661 17.372 19.000 0.055 0.000 0.819 23 A HN 0.862 nan 8.150 nan 0.000 0.448 24 W N -0.166 121.132 121.300 -0.002 0.000 2.374 24 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 24 W C 1.321 177.839 176.519 -0.002 0.000 1.218 24 W CA 1.243 58.587 57.345 -0.001 0.000 1.245 24 W CB -1.210 28.250 29.460 -0.001 0.000 1.126 24 W HN 0.119 nan 8.180 nan 0.000 0.545 25 V N 2.399 122.043 119.914 -0.450 0.000 2.490 25 V HA -0.338 3.782 4.120 -0.000 0.000 0.250 25 V C 2.786 178.805 176.094 -0.125 0.000 1.061 25 V CA 2.068 64.128 62.300 -0.399 0.000 1.064 25 V CB -0.736 30.702 31.823 -0.642 0.000 0.670 25 V HN 0.093 nan 8.190 nan 0.000 0.461 26 M N -0.664 118.875 119.600 -0.101 0.000 2.117 26 M HA -0.113 4.367 4.480 -0.000 0.000 0.262 26 M C 2.218 178.523 176.300 0.009 0.000 1.065 26 M CA 1.898 57.171 55.300 -0.044 0.000 1.114 26 M CB -1.023 31.553 32.600 -0.041 0.000 1.361 26 M HN 0.299 nan 8.290 nan 0.000 0.408 27 L N -0.329 120.925 121.223 0.051 0.000 2.027 27 L HA -0.190 4.150 4.340 -0.000 0.000 0.206 27 L C 2.645 179.564 176.870 0.082 0.000 1.074 27 L CA 1.218 56.100 54.840 0.071 0.000 0.745 27 L CB -0.816 41.302 42.059 0.099 0.000 0.898 27 L HN 0.320 nan 8.230 nan 0.000 0.433 28 K N 0.313 120.790 120.400 0.128 0.000 2.057 28 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 28 K C 1.907 178.555 176.600 0.080 0.000 1.049 28 K CA 1.917 58.284 56.287 0.134 0.000 0.931 28 K CB -0.025 32.622 32.500 0.245 0.000 0.714 28 K HN 0.409 nan 8.250 nan 0.000 0.440 29 T N -1.669 112.916 114.554 0.050 0.000 3.129 29 T HA 0.031 4.381 4.350 -0.000 0.000 0.251 29 T C -0.175 174.537 174.700 0.020 0.000 1.117 29 T CA 0.240 62.356 62.100 0.027 0.000 1.034 29 T CB -0.105 68.763 68.868 0.001 0.000 0.968 29 T HN 0.205 nan 8.240 nan 0.000 0.526 30 D N 2.092 122.506 120.400 0.024 0.000 2.689 30 D HA -0.163 4.477 4.640 -0.000 0.000 0.237 30 D C 0.311 176.616 176.300 0.009 0.000 1.148 30 D CA 0.995 55.006 54.000 0.018 0.000 0.656 30 D CB -1.232 39.579 40.800 0.019 0.000 1.050 30 D HN 0.741 nan 8.370 nan 0.000 0.426 36 N N 1.738 120.236 118.700 -0.336 0.000 2.437 36 N HA 0.098 4.838 4.740 -0.000 0.000 0.243 36 N C 0.140 175.493 175.510 -0.262 0.000 1.041 36 N CA -0.016 52.871 53.050 -0.271 0.000 0.940 36 N CB 0.568 38.974 38.487 -0.135 0.000 1.133 36 N HN 0.520 nan 8.380 nan 0.000 0.506 37 H N 1.720 120.778 119.070 -0.020 0.000 2.556 37 H HA 0.128 4.684 4.556 0.000 0.000 0.268 37 H C 0.232 175.554 175.328 -0.010 0.000 0.996 37 H CA 0.706 56.745 56.048 -0.015 0.000 1.157 37 H CB 0.564 30.317 29.762 -0.015 0.000 1.355 37 H HN 0.396 nan 8.280 nan 0.000 0.597 38 K N 0.889 121.321 120.400 0.053 0.000 2.758 38 K HA 0.185 4.505 4.320 -0.000 0.000 0.208 38 K C -0.269 176.344 176.600 0.022 0.000 1.091 38 K CA -0.244 56.067 56.287 0.040 0.000 1.059 38 K CB 0.818 33.338 32.500 0.034 0.000 0.801 38 K HN 0.138 nan 8.250 nan 0.000 0.470 39 R N 2.123 122.631 120.500 0.013 0.000 2.345 39 R HA 0.098 4.438 4.340 -0.000 0.000 0.331 39 R C 0.035 176.355 176.300 0.033 0.000 1.067 39 R CA 0.124 56.232 56.100 0.015 0.000 0.962 39 R CB 0.314 30.613 30.300 -0.001 0.000 0.987 39 R HN 0.102 nan 8.270 nan 0.000 0.451 40 R N 2.037 122.565 120.500 0.046 0.000 2.474 40 R HA 0.178 4.518 4.340 -0.000 0.000 0.295 40 R C -1.038 175.320 176.300 0.098 0.000 0.980 40 R CA -0.704 55.431 56.100 0.058 0.000 0.934 40 R CB 1.008 31.335 30.300 0.045 0.000 1.101 40 R HN 0.513 nan 8.270 nan 0.000 0.469 41 H N 3.862 122.912 119.070 -0.034 0.000 2.495 41 H HA 0.146 4.702 4.556 -0.000 0.000 0.348 41 H C 0.839 176.118 175.328 -0.081 0.000 1.113 41 H CA -0.783 55.212 56.048 -0.088 0.000 1.195 41 H CB 0.746 30.381 29.762 -0.212 0.000 1.521 41 H HN 0.737 nan 8.280 nan 0.000 0.509 42 W N 4.544 125.516 121.300 -0.547 0.000 2.338 42 W HA -0.154 4.506 4.660 0.000 0.000 0.304 42 W C 1.105 177.490 176.519 -0.223 0.000 1.212 42 W CA 1.039 58.181 57.345 -0.338 0.000 1.264 42 W CB -0.379 28.886 29.460 -0.325 0.000 1.142 42 W HN 0.556 nan 8.180 nan 0.000 0.512 43 R N 0.326 120.142 120.500 -1.140 0.000 2.048 43 R HA -0.010 4.330 4.340 -0.000 0.000 0.221 43 R C 2.740 178.906 176.300 -0.222 0.000 1.174 43 R CA 0.580 56.240 56.100 -0.732 0.000 0.971 43 R CB -0.311 29.223 30.300 -1.276 0.000 0.863 43 R HN -0.214 nan 8.270 nan 0.000 0.439 44 R N 0.901 121.375 120.500 -0.043 0.000 2.127 44 R HA -0.009 4.331 4.340 -0.000 0.000 0.238 44 R C 0.503 176.786 176.300 -0.028 0.000 1.134 44 R CA 0.927 56.999 56.100 -0.048 0.000 0.975 44 R CB -0.672 29.576 30.300 -0.087 0.000 0.865 44 R HN 0.354 nan 8.270 nan 0.000 0.447 45 N N 0.381 119.075 118.700 -0.009 0.000 2.604 45 N HA 0.121 4.861 4.740 -0.000 0.000 0.297 45 N C -1.054 174.460 175.510 0.007 0.000 1.266 45 N CA -0.396 52.656 53.050 0.003 0.000 0.961 45 N CB 1.055 39.555 38.487 0.021 0.000 1.166 45 N HN -0.136 nan 8.380 nan 0.000 0.601 46 D N -0.171 120.238 120.400 0.016 0.000 2.763 46 D HA 0.172 4.812 4.640 -0.000 0.000 0.235 46 D C -0.487 175.827 176.300 0.023 0.000 1.334 46 D CA -0.394 53.619 54.000 0.022 0.000 0.950 46 D CB 0.986 41.797 40.800 0.017 0.000 1.433 46 D HN 0.485 nan 8.370 nan 0.000 0.580 47 T N 0.925 115.495 114.554 0.028 0.000 2.698 47 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 47 T C 0.454 175.166 174.700 0.019 0.000 1.007 47 T CA -0.432 61.682 62.100 0.024 0.000 0.980 47 T CB 0.757 69.641 68.868 0.027 0.000 1.036 47 T HN 0.173 nan 8.240 nan 0.000 0.526 48 D N 0.076 120.485 120.400 0.016 0.000 2.511 48 D HA 0.508 5.148 4.640 -0.000 0.000 0.276 48 D C 0.292 176.600 176.300 0.013 0.000 1.220 48 D CA -0.130 53.878 54.000 0.013 0.000 1.077 48 D CB 0.258 41.065 40.800 0.011 0.000 1.126 48 D HN 0.889 nan 8.370 nan 0.000 0.583 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