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 2hgj_1_6 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 1.505 121.916 120.400 0.018 0.000 3.529 2 K HA -0.206 4.114 4.320 0.000 0.000 0.269 2 K C -0.390 176.242 176.600 0.053 0.000 0.818 2 K CA 0.734 57.037 56.287 0.027 0.000 0.606 2 K CB -0.531 31.980 32.500 0.017 0.000 1.633 2 K HN 0.433 nan 8.250 nan 0.000 0.454 3 R N 1.225 121.768 120.500 0.072 0.000 4.432 3 R HA -0.045 4.295 4.340 0.000 0.000 0.165 3 R C 0.272 176.657 176.300 0.142 0.000 1.929 3 R CA 1.000 57.155 56.100 0.092 0.000 1.469 3 R CB -0.834 29.523 30.300 0.093 0.000 1.368 3 R HN 0.518 nan 8.270 nan 0.000 0.811 4 T N -2.739 111.885 114.554 0.116 0.000 3.479 4 T HA -0.282 4.068 4.350 0.000 0.000 0.396 4 T C 0.289 175.152 174.700 0.273 0.000 0.768 4 T CA 1.369 63.550 62.100 0.135 0.000 1.954 4 T CB -1.437 67.479 68.868 0.080 0.000 1.731 4 T HN 0.820 nan 8.240 nan 0.000 0.661 5 W N 1.063 122.354 121.300 -0.015 0.000 4.481 5 W HA 0.217 4.877 4.660 0.000 0.000 0.599 5 W C -0.785 175.725 176.519 -0.016 0.000 3.470 5 W CA -0.321 57.015 57.345 -0.015 0.000 1.136 5 W CB 0.284 29.737 29.460 -0.013 0.000 2.118 5 W HN 0.490 nan 8.180 nan 0.000 0.349 6 Q N 1.480 120.769 119.800 -0.851 0.000 2.499 6 Q HA -0.167 4.173 4.340 0.000 0.000 0.262 6 Q C -2.409 172.807 176.000 -1.307 0.000 1.328 6 Q CA 0.869 56.066 55.803 -1.009 0.000 0.794 6 Q CB -2.309 26.188 28.738 -0.402 0.000 0.888 6 Q HN 0.231 nan 8.270 nan 0.000 0.305 7 P HA 0.076 nan 4.420 nan 0.000 0.285 7 P C -0.278 176.775 177.300 -0.411 0.000 1.282 7 P CA -0.035 62.460 63.100 -1.009 0.000 0.778 7 P CB 0.677 32.070 31.700 -0.511 0.000 1.222 8 N N -1.293 117.301 118.700 -0.177 0.000 2.875 8 N HA 0.083 4.823 4.740 0.000 0.000 0.253 8 N C 0.919 176.404 175.510 -0.041 0.000 1.296 8 N CA -0.480 52.507 53.050 -0.106 0.000 0.816 8 N CB 0.837 39.275 38.487 -0.081 0.000 1.504 8 N HN 0.112 nan 8.380 nan 0.000 0.582 9 R N 1.486 121.966 120.500 -0.033 0.000 2.162 9 R HA -0.238 4.102 4.340 0.000 0.000 0.245 9 R C 1.521 177.823 176.300 0.003 0.000 1.129 9 R CA 1.837 57.936 56.100 -0.003 0.000 0.940 9 R CB -0.278 30.020 30.300 -0.004 0.000 0.875 9 R HN 0.591 nan 8.270 nan 0.000 0.437 10 R N 0.645 121.141 120.500 -0.008 0.000 1.411 10 R HA -0.215 4.125 4.340 0.000 0.000 0.089 10 R C 2.117 178.415 176.300 -0.002 0.000 0.475 10 R CA 1.645 57.742 56.100 -0.004 0.000 1.937 10 R CB -0.536 29.756 30.300 -0.013 0.000 0.472 10 R HN 0.063 nan 8.270 nan 0.000 0.755 11 K N 0.751 121.144 120.400 -0.012 0.000 2.148 11 K HA -0.321 3.999 4.320 0.000 0.000 0.213 11 K C 2.099 178.690 176.600 -0.016 0.000 1.050 11 K CA 2.341 58.619 56.287 -0.016 0.000 0.932 11 K CB -0.254 32.232 32.500 -0.023 0.000 0.717 11 K HN 0.143 nan 8.250 nan 0.000 0.462 12 R N 0.007 120.507 120.500 0.001 0.000 2.082 12 R HA -0.038 4.302 4.340 0.000 0.000 0.228 12 R C 2.172 178.486 176.300 0.024 0.000 1.140 12 R CA 2.050 58.164 56.100 0.023 0.000 0.920 12 R CB -1.138 29.208 30.300 0.076 0.000 0.828 12 R HN 0.329 nan 8.270 nan 0.000 0.430 13 A N 1.131 123.975 122.820 0.041 0.000 1.869 13 A HA -0.307 4.013 4.320 0.000 0.000 0.218 13 A C 1.969 179.583 177.584 0.051 0.000 1.203 13 A CA 2.323 54.392 52.037 0.054 0.000 0.638 13 A CB -0.758 18.270 19.000 0.047 0.000 0.831 13 A HN 0.468 nan 8.150 nan 0.000 0.450 14 K N -1.025 119.393 120.400 0.030 0.000 1.981 14 K HA -0.249 4.071 4.320 0.000 0.000 0.228 14 K C 2.239 178.853 176.600 0.023 0.000 1.050 14 K CA 2.530 58.831 56.287 0.024 0.000 1.001 14 K CB -1.235 31.269 32.500 0.007 0.000 0.738 14 K HN 0.752 nan 8.250 nan 0.000 0.447 15 T N -0.663 113.876 114.554 -0.024 0.000 2.714 15 T HA -0.234 4.116 4.350 0.000 0.000 0.268 15 T C 0.769 175.494 174.700 0.041 0.000 1.036 15 T CA 1.457 63.515 62.100 -0.070 0.000 1.148 15 T CB -0.641 68.084 68.868 -0.237 0.000 0.856 15 T HN 0.347 nan 8.240 nan 0.000 0.462 16 H N 0.803 119.861 119.070 -0.019 0.000 2.551 16 H HA 0.620 5.176 4.556 0.000 0.000 0.321 16 H C 0.399 175.676 175.328 -0.085 0.000 1.028 16 H CA -0.689 55.327 56.048 -0.054 0.000 1.215 16 H CB 1.369 31.094 29.762 -0.062 0.000 1.414 16 H HN 0.568 nan 8.280 nan 0.000 0.480 17 G N 1.341 110.128 108.800 -0.021 0.000 2.523 17 G HA2 0.123 4.083 3.960 0.000 0.000 0.291 17 G HA3 0.123 4.083 3.960 0.000 0.000 0.291 17 G C -0.297 174.484 174.900 -0.199 0.000 1.450 17 G CA -0.816 44.194 45.100 -0.150 0.000 0.790 17 G HN 0.423 nan 8.290 nan 0.000 0.496 18 F N 0.350 120.305 119.950 0.008 0.000 2.063 18 F HA -0.174 4.353 4.527 0.000 0.000 0.298 18 F C 2.930 178.734 175.800 0.007 0.000 1.105 18 F CA 1.908 59.910 58.000 0.002 0.000 1.215 18 F CB -0.426 38.578 39.000 0.006 0.000 0.972 18 F HN 0.389 nan 8.300 nan 0.000 0.483 19 R N 0.585 121.218 120.500 0.222 0.000 2.154 19 R HA -0.235 4.105 4.340 0.000 0.000 0.236 19 R C 2.445 178.790 176.300 0.076 0.000 1.121 19 R CA 1.839 58.015 56.100 0.127 0.000 0.915 19 R CB -1.441 28.923 30.300 0.106 0.000 0.856 19 R HN 0.329 nan 8.270 nan 0.000 0.431 20 A N 0.506 123.360 122.820 0.057 0.000 1.870 20 A HA -0.338 3.982 4.320 0.000 0.000 0.219 20 A C 2.185 179.779 177.584 0.018 0.000 1.286 20 A CA 2.504 54.565 52.037 0.040 0.000 0.682 20 A CB -0.867 18.167 19.000 0.055 0.000 0.844 20 A HN 0.343 nan 8.150 nan 0.000 0.460 21 R N -1.760 118.726 120.500 -0.023 0.000 2.133 21 R HA -0.184 4.156 4.340 0.000 0.000 0.247 21 R C 2.267 178.569 176.300 0.002 0.000 1.151 21 R CA 2.165 58.243 56.100 -0.037 0.000 0.971 21 R CB -0.423 29.822 30.300 -0.091 0.000 0.866 21 R HN 0.672 nan 8.270 nan 0.000 0.447 22 M N -0.279 119.339 119.600 0.030 0.000 2.077 22 M HA -0.149 4.331 4.480 0.000 0.000 0.261 22 M C 1.874 178.192 176.300 0.030 0.000 1.070 22 M CA 1.726 57.050 55.300 0.040 0.000 1.125 22 M CB -0.000 32.636 32.600 0.061 0.000 1.339 22 M HN -0.000 nan 8.290 nan 0.000 0.409 23 R N -1.142 119.377 120.500 0.032 0.000 2.261 23 R HA -0.109 4.231 4.340 0.000 0.000 0.236 23 R C 0.811 177.123 176.300 0.020 0.000 1.141 23 R CA 1.213 57.329 56.100 0.027 0.000 1.001 23 R CB -1.160 29.157 30.300 0.029 0.000 0.866 23 R HN 0.321 nan 8.270 nan 0.000 0.468 24 T N 1.122 115.686 114.554 0.017 0.000 2.767 24 T HA 0.208 4.558 4.350 0.000 0.000 0.284 24 T C -1.721 172.985 174.700 0.010 0.000 0.973 24 T CA -2.825 59.282 62.100 0.013 0.000 0.996 24 T CB 1.591 70.466 68.868 0.011 0.000 0.927 24 T HN -0.133 nan 8.240 nan 0.000 0.456 25 P HA -0.092 nan 4.420 nan 0.000 0.214 25 P C 1.631 178.933 177.300 0.004 0.000 1.163 25 P CA 1.749 64.853 63.100 0.008 0.000 0.889 25 P CB -0.361 31.344 31.700 0.007 0.000 0.790 26 G N -0.277 108.524 108.800 0.002 0.000 2.469 26 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 26 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 26 G C 1.855 176.750 174.900 -0.009 0.000 1.136 26 G CA 1.157 46.255 45.100 -0.003 0.000 0.759 26 G HN 0.420 nan 8.290 nan 0.000 0.562 27 G N 0.714 109.508 108.800 -0.009 0.000 2.552 27 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 27 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 27 G C 1.834 176.723 174.900 -0.018 0.000 1.240 27 G CA 0.996 46.082 45.100 -0.023 0.000 0.796 27 G HN 0.439 nan 8.290 nan 0.000 0.568 28 R N 0.268 120.767 120.500 -0.002 0.000 2.159 28 R HA -0.188 4.152 4.340 0.000 0.000 0.252 28 R C 2.634 178.938 176.300 0.005 0.000 1.144 28 R CA 1.897 58.003 56.100 0.009 0.000 0.961 28 R CB -0.270 30.040 30.300 0.016 0.000 0.877 28 R HN 0.191 nan 8.270 nan 0.000 0.444 29 K N 0.120 120.521 120.400 0.001 0.000 1.980 29 K HA -0.167 4.153 4.320 0.000 0.000 0.223 29 K C 1.983 178.581 176.600 -0.004 0.000 1.052 29 K CA 1.771 58.058 56.287 0.000 0.000 0.974 29 K CB -0.960 31.539 32.500 -0.002 0.000 0.734 29 K HN -0.017 nan 8.250 nan 0.000 0.447 30 V N 1.706 121.612 119.914 -0.015 0.000 2.363 30 V HA -0.314 3.806 4.120 0.000 0.000 0.254 30 V C 2.186 178.267 176.094 -0.022 0.000 1.074 30 V CA 1.875 64.161 62.300 -0.024 0.000 1.069 30 V CB -0.795 31.002 31.823 -0.045 0.000 0.659 30 V HN 0.235 nan 8.190 nan 0.000 0.455 31 L N -0.351 120.861 121.223 -0.019 0.000 1.924 31 L HA -0.243 4.097 4.340 0.000 0.000 0.222 31 L C 2.604 179.484 176.870 0.017 0.000 1.081 31 L CA 2.199 57.037 54.840 -0.003 0.000 0.780 31 L CB -1.011 41.057 42.059 0.014 0.000 0.891 31 L HN 0.202 nan 8.230 nan 0.000 0.434 32 K N -0.141 120.272 120.400 0.022 0.000 2.052 32 K HA -0.311 4.009 4.320 0.000 0.000 0.215 32 K C 2.129 178.745 176.600 0.025 0.000 1.053 32 K CA 2.185 58.488 56.287 0.026 0.000 0.934 32 K CB -0.501 32.011 32.500 0.021 0.000 0.717 32 K HN 0.287 nan 8.250 nan 0.000 0.450 33 R N 1.445 121.956 120.500 0.017 0.000 2.171 33 R HA -0.232 4.108 4.340 0.000 0.000 0.232 33 R C 2.234 178.551 176.300 0.029 0.000 1.116 33 R CA 1.865 57.975 56.100 0.017 0.000 0.901 33 R CB -0.346 29.958 30.300 0.007 0.000 0.850 33 R HN 0.144 nan 8.270 nan 0.000 0.431 34 R N 0.189 120.704 120.500 0.025 0.000 2.177 34 R HA -0.176 4.164 4.340 0.000 0.000 0.221 34 R C 2.464 178.808 176.300 0.073 0.000 1.110 34 R CA 2.285 58.412 56.100 0.045 0.000 0.875 34 R CB -0.714 29.597 30.300 0.019 0.000 0.810 34 R HN 0.411 nan 8.270 nan 0.000 0.437 35 R N 0.102 120.644 120.500 0.069 0.000 2.290 35 R HA -0.284 4.056 4.340 0.000 0.000 0.232 35 R C 2.277 178.621 176.300 0.074 0.000 1.110 35 R CA 2.594 58.743 56.100 0.082 0.000 0.871 35 R CB -0.599 29.741 30.300 0.067 0.000 0.964 35 R HN 0.303 nan 8.270 nan 0.000 0.410 36 Q N -0.369 119.462 119.800 0.053 0.000 2.376 36 Q HA 0.094 4.434 4.340 0.000 0.000 0.206 36 Q C 1.731 177.753 176.000 0.037 0.000 0.921 36 Q CA 1.074 56.901 55.803 0.040 0.000 0.911 36 Q CB 0.318 29.074 28.738 0.029 0.000 1.032 36 Q HN 0.298 nan 8.270 nan 0.000 0.510 37 K N -0.905 119.520 120.400 0.042 0.000 2.057 37 K HA 0.000 4.320 4.320 0.000 0.000 0.206 37 K C 1.331 177.960 176.600 0.049 0.000 1.050 37 K CA 1.350 57.660 56.287 0.038 0.000 0.935 37 K CB -0.010 32.512 32.500 0.036 0.000 0.715 37 K HN 0.226 nan 8.250 nan 0.000 0.439 38 G N -0.422 108.426 108.800 0.080 0.000 3.695 38 G HA2 0.179 4.139 3.960 0.000 0.000 0.277 38 G HA3 0.179 4.139 3.960 0.000 0.000 0.277 38 G C 0.026 174.998 174.900 0.121 0.000 1.001 38 G CA -0.366 44.802 45.100 0.113 0.000 0.837 38 G HN 0.064 nan 8.290 nan 0.000 0.492 39 R N -2.553 117.997 120.500 0.084 0.000 4.113 39 R HA -0.259 4.081 4.340 0.000 0.000 0.226 39 R C 0.978 177.380 176.300 0.171 0.000 0.242 39 R CA 1.102 57.221 56.100 0.032 0.000 0.830 39 R CB -1.408 28.803 30.300 -0.147 0.000 1.047 39 R HN 0.453 nan 8.270 nan 0.000 0.537 40 W N -1.196 120.107 121.300 0.005 0.000 2.324 40 W HA -0.440 4.220 4.660 0.000 0.000 0.296 40 W C 1.620 178.147 176.519 0.013 0.000 1.827 40 W CA 2.516 59.864 57.345 0.006 0.000 1.964 40 W CB -1.444 28.015 29.460 -0.001 0.000 0.933 40 W HN 0.938 nan 8.180 nan 0.000 0.454 41 R N -3.008 117.718 120.500 0.376 0.000 4.608 41 R HA 0.659 4.999 4.340 0.000 0.000 0.223 41 R C -1.802 174.582 176.300 0.140 0.000 0.896 41 R CA -0.768 55.465 56.100 0.221 0.000 0.620 41 R CB 0.245 30.683 30.300 0.230 0.000 1.980 41 R HN 0.234 nan 8.270 nan 0.000 0.357 42 L N 0.764 122.042 121.223 0.092 0.000 2.611 42 L HA 0.425 4.765 4.340 0.000 0.000 0.263 42 L C -0.030 176.792 176.870 -0.080 0.000 0.969 42 L CA -0.666 54.167 54.840 -0.012 0.000 0.894 42 L CB 2.405 44.470 42.059 0.011 0.000 1.229 42 L HN 0.774 nan 8.230 nan 0.000 0.416 43 T N 1.136 115.614 114.554 -0.128 0.000 2.803 43 T HA -0.073 4.277 4.350 0.000 0.000 0.269 43 T C -0.740 173.858 174.700 -0.170 0.000 1.052 43 T CA 1.634 63.658 62.100 -0.127 0.000 1.136 43 T CB -0.601 68.179 68.868 -0.147 0.000 0.864 43 T HN 0.515 nan 8.240 nan 0.000 0.467 44 P HA -0.041 nan 4.420 nan 0.000 0.222 44 P C 0.989 177.976 177.300 -0.522 0.000 1.142 44 P CA 1.144 63.966 63.100 -0.462 0.000 0.788 44 P CB -0.019 31.281 31.700 -0.666 0.000 0.767 45 A N -0.583 122.047 122.820 -0.317 0.000 1.973 45 A HA 0.074 4.394 4.320 0.000 0.000 0.210 45 A C 2.310 179.940 177.584 0.078 0.000 1.200 45 A CA 0.345 52.426 52.037 0.073 0.000 0.707 45 A CB -1.214 18.002 19.000 0.360 0.000 0.862 45 A HN -0.034 nan 8.150 nan 0.000 0.461 46 V N 1.154 121.078 119.914 0.017 0.000 2.311 46 V HA -0.300 3.820 4.120 0.000 0.000 0.259 46 V C 1.612 177.733 176.094 0.045 0.000 1.086 46 V CA 2.096 64.411 62.300 0.024 0.000 1.078 46 V CB -0.879 30.936 31.823 -0.015 0.000 0.668 46 V HN 0.706 nan 8.190 nan 0.000 0.452 47 R N 0.445 120.969 120.500 0.041 0.000 2.543 47 R HA -0.194 4.146 4.340 0.000 0.000 0.280 47 R C 0.880 177.223 176.300 0.072 0.000 0.885 47 R CA 0.861 56.998 56.100 0.063 0.000 1.130 47 R CB 0.198 30.542 30.300 0.073 0.000 0.871 47 R HN 0.459 nan 8.270 nan 0.000 0.424 48 K N 3.448 123.887 120.400 0.064 0.000 3.237 48 K HA 0.204 4.524 4.320 0.000 0.000 0.182 48 K C -0.049 176.583 176.600 0.054 0.000 1.145 48 K CA 0.467 56.788 56.287 0.057 0.000 1.470 48 K CB 0.223 32.754 32.500 0.051 0.000 2.031 48 K HN 0.760 nan 8.250 nan 0.000 0.521 49 R N 0.000 120.526 120.500 0.044 0.000 2.786 49 R HA 0.000 4.340 4.340 0.000 0.000 0.208 49 R CA 0.000 56.122 56.100 0.037 0.000 0.921 49 R CB 0.000 30.325 30.300 0.042 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535