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_5 DATA FIRST_RESID 6 DATA SEQUENCE RIKLLLECTE CKRRNYATEK NKRNTPNKLE LRKYCPWCRK HTVHREVKI 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.296 176.300 -0.007 0.000 0.893 6 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 6 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 7 I N -0.024 120.542 120.570 -0.007 0.000 3.576 7 I HA -0.083 4.087 4.170 -0.000 0.000 0.231 7 I C 1.348 177.461 176.117 -0.006 0.000 1.331 7 I CA 0.266 61.562 61.300 -0.007 0.000 1.063 7 I CB 0.314 38.310 38.000 -0.007 0.000 1.517 7 I HN 0.092 nan 8.210 nan 0.000 0.817 8 K N 1.098 121.494 120.400 -0.006 0.000 2.589 8 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 8 K C -0.640 175.956 176.600 -0.007 0.000 1.029 8 K CA 0.178 56.462 56.287 -0.006 0.000 1.177 8 K CB -0.084 32.413 32.500 -0.005 0.000 0.902 8 K HN 0.388 nan 8.250 nan 0.000 0.501 9 L N 2.486 123.704 121.223 -0.008 0.000 2.427 9 L HA 0.390 4.730 4.340 -0.000 0.000 0.264 9 L C -0.906 175.957 176.870 -0.010 0.000 0.989 9 L CA -0.497 54.337 54.840 -0.009 0.000 0.865 9 L CB 1.224 43.277 42.059 -0.010 0.000 1.209 9 L HN 0.159 nan 8.230 nan 0.000 0.430 10 L N 3.270 124.486 121.223 -0.011 0.000 2.313 10 L HA 0.538 4.878 4.340 -0.000 0.000 0.268 10 L C -0.395 176.466 176.870 -0.015 0.000 1.010 10 L CA -1.156 53.677 54.840 -0.012 0.000 0.814 10 L CB 2.469 44.521 42.059 -0.011 0.000 1.304 10 L HN 0.391 nan 8.230 nan 0.000 0.441 11 L N -0.162 121.051 121.223 -0.016 0.000 2.260 11 L HA 0.551 4.891 4.340 -0.000 0.000 0.289 11 L C -0.372 176.486 176.870 -0.020 0.000 1.057 11 L CA 0.104 54.932 54.840 -0.019 0.000 0.811 11 L CB 0.806 42.854 42.059 -0.019 0.000 1.184 11 L HN 0.488 nan 8.230 nan 0.000 0.429 12 E N 3.131 123.319 120.200 -0.020 0.000 2.207 12 E HA 0.691 5.041 4.350 -0.000 0.000 0.270 12 E C -1.487 175.103 176.600 -0.018 0.000 0.927 12 E CA -0.843 55.547 56.400 -0.017 0.000 0.799 12 E CB 1.533 31.226 29.700 -0.012 0.000 1.172 12 E HN 0.900 nan 8.360 nan 0.000 0.404 13 C N 2.736 122.030 119.300 -0.009 0.000 2.369 13 C HA 0.485 4.945 4.460 -0.000 0.000 0.322 13 C C 0.150 175.170 174.990 0.050 0.000 1.258 13 C CA -1.022 58.000 59.018 0.007 0.000 1.487 13 C CB 0.473 28.207 27.740 -0.010 0.000 2.165 13 C HN 0.760 nan 8.230 nan 0.000 0.483 14 T N 1.048 115.654 114.554 0.087 0.000 2.761 14 T HA 0.446 4.796 4.350 -0.000 0.000 0.296 14 T C -0.590 174.378 174.700 0.447 0.000 0.934 14 T CA 0.263 62.490 62.100 0.211 0.000 1.091 14 T CB 0.366 69.319 68.868 0.141 0.000 0.896 14 T HN 0.892 nan 8.240 nan 0.000 0.515 15 E N 2.868 123.265 120.200 0.328 0.000 2.312 15 E HA 0.597 4.947 4.350 -0.000 0.000 0.267 15 E C -0.913 175.500 176.600 -0.311 0.000 0.894 15 E CA -1.078 55.424 56.400 0.169 0.000 0.773 15 E CB 1.592 31.363 29.700 0.119 0.000 1.241 15 E HN 0.965 nan 8.360 nan 0.000 0.432 16 C N 2.995 121.916 119.300 -0.630 0.000 2.507 16 C HA 0.581 5.041 4.460 -0.000 0.000 0.319 16 C C -0.336 174.527 174.990 -0.212 0.000 1.208 16 C CA -1.184 57.455 59.018 -0.631 0.000 1.619 16 C CB 1.266 28.400 27.740 -1.010 0.000 2.230 16 C HN 0.827 nan 8.230 nan 0.000 0.492 17 K N 2.622 122.948 120.400 -0.125 0.000 4.444 17 K HA -0.258 4.062 4.320 -0.000 0.000 0.268 17 K C 1.044 177.627 176.600 -0.028 0.000 0.708 17 K CA 1.090 57.345 56.287 -0.054 0.000 0.558 17 K CB -1.185 31.291 32.500 -0.040 0.000 2.122 17 K HN 0.965 nan 8.250 nan 0.000 0.395 18 R N -0.301 120.189 120.500 -0.016 0.000 3.992 18 R HA -0.247 4.093 4.340 -0.000 0.000 0.338 18 R C 0.200 176.528 176.300 0.047 0.000 1.254 18 R CA 2.083 58.194 56.100 0.019 0.000 1.112 18 R CB -0.454 29.855 30.300 0.016 0.000 1.531 18 R HN 0.675 nan 8.270 nan 0.000 0.575 19 R N 1.263 121.786 120.500 0.039 0.000 2.860 19 R HA 0.325 4.665 4.340 -0.000 0.000 0.282 19 R C -0.627 175.752 176.300 0.132 0.000 1.408 19 R CA -0.467 55.675 56.100 0.071 0.000 1.636 19 R CB -0.345 29.969 30.300 0.023 0.000 1.187 19 R HN 0.163 nan 8.270 nan 0.000 0.611 20 N N 0.852 119.665 118.700 0.190 0.000 6.524 20 N HA -0.089 4.651 4.740 -0.000 0.000 0.418 20 N C -1.348 174.273 175.510 0.186 0.000 1.208 20 N CA 0.084 53.265 53.050 0.219 0.000 1.741 20 N CB -0.794 37.874 38.487 0.303 0.000 0.754 20 N HN 0.640 nan 8.380 nan 0.000 0.390 21 Y N -2.737 117.626 120.300 0.105 0.000 2.424 21 Y HA 0.770 5.320 4.550 -0.000 0.000 0.323 21 Y C -0.318 175.715 175.900 0.221 0.000 1.174 21 Y CA -0.248 57.933 58.100 0.136 0.000 1.060 21 Y CB 0.750 39.244 38.460 0.056 0.000 1.314 21 Y HN 0.749 nan 8.280 nan 0.000 0.439 22 A N 2.742 125.882 122.820 0.533 0.000 2.026 22 A HA 0.694 5.014 4.320 -0.000 0.000 0.198 22 A C 0.576 178.293 177.584 0.222 0.000 1.390 22 A CA 1.244 53.473 52.037 0.320 0.000 0.915 22 A CB 0.064 19.336 19.000 0.455 0.000 0.974 22 A HN 1.166 nan 8.150 nan 0.000 0.477 23 T N -3.604 111.026 114.554 0.127 0.000 2.678 23 T HA 0.184 4.534 4.350 -0.000 0.000 0.242 23 T C 0.033 174.682 174.700 -0.086 0.000 2.232 23 T CA -0.203 61.892 62.100 -0.007 0.000 0.938 23 T CB -0.199 68.620 68.868 -0.081 0.000 2.349 23 T HN 0.209 nan 8.240 nan 0.000 0.358 24 E N 0.662 120.795 120.200 -0.112 0.000 3.502 24 E HA -0.423 3.927 4.350 -0.000 0.000 0.283 24 E C 0.675 177.232 176.600 -0.071 0.000 0.748 24 E CA 2.131 58.467 56.400 -0.107 0.000 0.920 24 E CB -0.590 29.002 29.700 -0.180 0.000 1.475 24 E HN 0.693 nan 8.360 nan 0.000 0.459 25 K N -2.348 118.021 120.400 -0.052 0.000 7.956 25 K HA -0.290 4.030 4.320 -0.000 0.000 0.191 25 K C 0.074 176.652 176.600 -0.037 0.000 1.595 25 K CA 1.311 57.576 56.287 -0.037 0.000 0.918 25 K CB -1.134 31.346 32.500 -0.034 0.000 0.395 25 K HN 0.147 nan 8.250 nan 0.000 0.424 26 N N -0.483 118.197 118.700 -0.034 0.000 2.036 26 N HA -0.137 4.603 4.740 -0.000 0.000 0.208 26 N C 0.350 175.848 175.510 -0.020 0.000 1.649 26 N CA 1.690 54.722 53.050 -0.030 0.000 3.834 26 N CB -0.603 37.863 38.487 -0.034 0.000 1.167 26 N HN 0.511 nan 8.380 nan 0.000 0.833 27 K N -0.854 119.536 120.400 -0.017 0.000 5.576 27 K HA 0.285 4.605 4.320 -0.000 0.000 0.749 27 K C -0.356 176.238 176.600 -0.010 0.000 0.866 27 K CA 0.703 56.983 56.287 -0.012 0.000 1.049 27 K CB -0.319 32.175 32.500 -0.011 0.000 2.037 27 K HN 0.297 nan 8.250 nan 0.000 1.025 28 R N -0.146 120.350 120.500 -0.007 0.000 1.476 28 R HA -0.101 4.239 4.340 -0.000 0.000 0.052 28 R C -0.149 176.149 176.300 -0.004 0.000 0.813 28 R CA 1.946 58.042 56.100 -0.006 0.000 3.520 28 R CB -2.141 28.155 30.300 -0.007 0.000 0.726 28 R HN 0.680 nan 8.270 nan 0.000 0.580 29 N N 1.174 119.872 118.700 -0.005 0.000 1.964 29 N HA -0.224 4.516 4.740 -0.000 0.000 0.167 29 N C 0.827 176.336 175.510 -0.003 0.000 0.983 29 N CA 2.006 55.054 53.050 -0.004 0.000 0.906 29 N CB -1.181 37.303 38.487 -0.004 0.000 0.925 29 N HN 0.412 nan 8.380 nan 0.000 0.782 30 T N 1.306 115.858 114.554 -0.002 0.000 1.993 30 T HA -0.175 4.175 4.350 -0.000 0.000 0.146 30 T C -1.168 173.532 174.700 -0.001 0.000 1.952 30 T CA 1.991 64.090 62.100 -0.001 0.000 1.122 30 T CB -1.779 67.088 68.868 -0.001 0.000 0.869 30 T HN 0.449 nan 8.240 nan 0.000 0.372 31 P HA 0.088 nan 4.420 nan 0.000 0.301 31 P C 0.716 178.016 177.300 0.001 0.000 1.560 31 P CA 0.249 63.349 63.100 0.001 0.000 0.784 31 P CB -1.501 30.200 31.700 0.002 0.000 1.715 32 N N 0.314 119.014 118.700 -0.001 0.000 1.042 32 N HA -0.412 4.328 4.740 -0.000 0.000 0.137 32 N C 1.522 177.032 175.510 -0.001 0.000 0.519 32 N CA 1.465 54.514 53.050 -0.001 0.000 0.886 32 N CB -1.089 37.397 38.487 -0.001 0.000 1.432 32 N HN 0.044 nan 8.380 nan 0.000 0.550 33 K N 1.405 121.805 120.400 -0.000 0.000 2.209 33 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 33 K C 0.489 177.091 176.600 0.003 0.000 1.048 33 K CA 0.887 57.175 56.287 0.001 0.000 0.940 33 K CB -0.680 31.821 32.500 0.001 0.000 0.729 33 K HN 0.531 nan 8.250 nan 0.000 0.451 34 L N 2.879 124.104 121.223 0.004 0.000 2.776 34 L HA -0.138 4.202 4.340 -0.000 0.000 0.283 34 L C 1.338 178.213 176.870 0.009 0.000 1.194 34 L CA 0.656 55.501 54.840 0.007 0.000 0.947 34 L CB 0.034 42.097 42.059 0.007 0.000 1.255 34 L HN 0.402 nan 8.230 nan 0.000 0.481 35 E N 2.492 122.700 120.200 0.013 0.000 2.571 35 E HA 0.104 4.454 4.350 -0.000 0.000 0.222 35 E C 1.376 177.994 176.600 0.029 0.000 0.904 35 E CA -0.370 56.040 56.400 0.017 0.000 1.157 35 E CB 0.186 29.894 29.700 0.014 0.000 1.158 35 E HN 0.542 nan 8.360 nan 0.000 0.540 36 L N 1.151 122.392 121.223 0.031 0.000 2.046 36 L HA -0.278 4.062 4.340 -0.000 0.000 0.245 36 L C 1.802 178.709 176.870 0.061 0.000 1.090 36 L CA 2.502 57.367 54.840 0.042 0.000 0.852 36 L CB -0.605 41.476 42.059 0.036 0.000 0.923 36 L HN 0.227 nan 8.230 nan 0.000 0.431 37 R N -3.360 117.175 120.500 0.058 0.000 1.186 37 R HA -0.178 4.162 4.340 -0.000 0.000 0.020 37 R C 0.706 177.057 176.300 0.085 0.000 0.960 37 R CA 1.181 57.319 56.100 0.064 0.000 1.987 37 R CB -0.842 29.489 30.300 0.051 0.000 0.142 37 R HN 0.450 nan 8.270 nan 0.000 0.731 38 K N -3.384 117.093 120.400 0.129 0.000 7.075 38 K HA -0.037 4.283 4.320 -0.000 0.000 0.574 38 K C -0.179 176.555 176.600 0.224 0.000 1.300 38 K CA 0.639 57.014 56.287 0.147 0.000 1.021 38 K CB -1.088 31.483 32.500 0.118 0.000 1.522 38 K HN 0.236 nan 8.250 nan 0.000 0.821 39 Y N -0.596 119.699 120.300 -0.009 0.000 2.768 39 Y HA -0.384 4.166 4.550 -0.000 0.000 0.480 39 Y C 0.043 175.868 175.900 -0.124 0.000 1.271 39 Y CA 3.407 61.434 58.100 -0.121 0.000 2.593 39 Y CB -1.273 36.989 38.460 -0.330 0.000 0.968 39 Y HN 1.168 nan 8.280 nan 0.000 0.531 40 C N 1.149 120.279 119.300 -0.284 0.000 2.208 40 C HA 0.038 4.498 4.460 -0.000 0.000 0.283 40 C C -1.879 172.932 174.990 -0.300 0.000 0.672 40 C CA -0.792 58.063 59.018 -0.270 0.000 2.921 40 C CB -1.527 26.092 27.740 -0.202 0.000 1.719 40 C HN 0.749 nan 8.230 nan 0.000 0.397 41 P HA 0.431 nan 4.420 nan 0.000 0.323 41 P C 0.812 178.229 177.300 0.194 0.000 1.309 41 P CA 0.726 63.939 63.100 0.188 0.000 0.739 41 P CB 0.241 32.150 31.700 0.348 0.000 1.454 42 W N -1.891 119.386 121.300 -0.038 0.000 3.177 42 W HA 0.302 4.962 4.660 0.000 0.000 0.309 42 W C -0.188 176.317 176.519 -0.024 0.000 1.224 42 W CA -0.861 56.460 57.345 -0.040 0.000 1.718 42 W CB -1.759 27.673 29.460 -0.047 0.000 1.078 42 W HN -0.099 nan 8.180 nan 0.000 0.618 43 C N 3.742 123.137 119.300 0.158 0.000 2.689 43 C HA 0.351 4.811 4.460 -0.000 0.000 0.409 43 C C 1.256 176.218 174.990 -0.047 0.000 1.293 43 C CA 0.285 59.251 59.018 -0.087 0.000 2.136 43 C CB -0.582 27.173 27.740 0.025 0.000 2.719 43 C HN 0.493 nan 8.230 nan 0.000 0.644 44 R N 1.243 121.690 120.500 -0.089 0.000 3.724 44 R HA -0.177 4.163 4.340 -0.000 0.000 0.526 44 R C 0.787 177.086 176.300 -0.002 0.000 0.241 44 R CA 1.072 57.149 56.100 -0.039 0.000 1.638 44 R CB -0.461 29.827 30.300 -0.020 0.000 0.980 44 R HN 0.693 nan 8.270 nan 0.000 0.575 45 K N 0.355 120.791 120.400 0.060 0.000 2.353 45 K HA 0.091 4.411 4.320 -0.000 0.000 0.195 45 K C 0.846 177.555 176.600 0.180 0.000 1.031 45 K CA 1.423 57.761 56.287 0.087 0.000 1.079 45 K CB 0.575 33.117 32.500 0.069 0.000 0.857 45 K HN 0.801 nan 8.250 nan 0.000 0.535 46 H N -1.916 117.151 119.070 -0.005 0.000 1.795 46 H HA -0.108 4.448 4.556 -0.000 0.000 0.117 46 H C -0.389 174.945 175.328 0.010 0.000 1.132 46 H CA 0.877 56.919 56.048 -0.011 0.000 0.513 46 H CB -0.266 29.483 29.762 -0.022 0.000 0.352 46 H HN -0.001 nan 8.280 nan 0.000 0.221 47 T N 0.823 114.834 114.554 -0.905 0.000 0.544 47 T HA -0.232 4.118 4.350 -0.000 0.000 0.774 47 T C 1.359 175.870 174.700 -0.314 0.000 0.992 47 T CA 1.361 63.114 62.100 -0.577 0.000 4.076 47 T CB -1.007 67.740 68.868 -0.201 0.000 2.302 47 T HN 0.781 nan 8.240 nan 0.000 0.398 48 V N 3.313 123.119 119.914 -0.180 0.000 2.222 48 V HA -0.259 3.861 4.120 -0.000 0.000 0.252 48 V C 1.813 177.992 176.094 0.141 0.000 1.060 48 V CA 3.893 66.190 62.300 -0.006 0.000 1.027 48 V CB -1.175 30.662 31.823 0.023 0.000 0.644 48 V HN 1.753 nan 8.190 nan 0.000 0.448 49 H N -2.052 117.006 119.070 -0.020 0.000 4.651 49 H HA -0.146 4.410 4.556 -0.000 0.000 0.078 49 H C 1.552 176.913 175.328 0.055 0.000 0.628 49 H CA 1.954 58.022 56.048 0.034 0.000 0.902 49 H CB -1.029 28.784 29.762 0.084 0.000 0.406 49 H HN 0.536 nan 8.280 nan 0.000 0.815 50 R N -1.071 119.568 120.500 0.231 0.000 1.181 50 R HA -0.177 4.163 4.340 -0.000 0.000 0.005 50 R C 0.412 176.848 176.300 0.226 0.000 0.962 50 R CA 1.840 58.021 56.100 0.134 0.000 1.987 50 R CB -1.534 28.784 30.300 0.031 0.000 0.113 50 R HN 0.621 nan 8.270 nan 0.000 0.733 51 E N -1.243 119.101 120.200 0.239 0.000 3.478 51 E HA -0.168 4.182 4.350 -0.000 0.000 0.156 51 E C 1.153 177.827 176.600 0.123 0.000 0.863 51 E CA 2.197 58.757 56.400 0.267 0.000 2.762 51 E CB -1.606 28.212 29.700 0.196 0.000 1.446 51 E HN 0.379 nan 8.360 nan 0.000 0.641 52 V N 1.628 121.588 119.914 0.076 0.000 0.670 52 V HA -0.433 3.687 4.120 -0.000 0.000 0.092 52 V C 1.419 177.530 176.094 0.029 0.000 1.222 52 V CA 3.813 66.137 62.300 0.040 0.000 3.193 52 V CB -1.723 30.116 31.823 0.026 0.000 0.429 52 V HN 0.739 nan 8.190 nan 0.000 0.411 53 K N 0.533 120.948 120.400 0.024 0.000 2.391 53 K HA -0.215 4.105 4.320 -0.000 0.000 0.246 53 K C -0.320 176.274 176.600 -0.009 0.000 1.053 53 K CA 1.086 57.375 56.287 0.003 0.000 1.119 53 K CB -0.132 32.371 32.500 0.004 0.000 0.738 53 K HN 0.497 nan 8.250 nan 0.000 0.458 54 I N 0.000 120.557 120.570 -0.022 0.000 2.984 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 54 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 54 I CB 0.000 37.989 38.000 -0.019 0.000 1.214 54 I HN 0.000 nan 8.210 nan 0.000 0.494