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 3g6e_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 4 R CB 0.000 30.226 30.300 -0.123 0.000 0.687 5 E N 0.651 120.821 120.200 -0.050 0.000 2.238 5 E HA 0.262 4.612 4.350 -0.000 0.000 0.267 5 E C -1.106 175.496 176.600 0.004 0.000 0.887 5 E CA -0.643 55.749 56.400 -0.013 0.000 0.769 5 E CB 2.042 31.731 29.700 -0.019 0.000 1.187 5 E HN 0.536 nan 8.360 nan 0.000 0.416 6 C N 4.600 123.930 119.300 0.050 0.000 2.651 6 C HA 0.078 4.538 4.460 -0.000 0.000 0.410 6 C C 0.911 175.932 174.990 0.052 0.000 1.372 6 C CA -0.342 58.729 59.018 0.089 0.000 1.707 6 C CB -0.764 27.073 27.740 0.162 0.000 2.501 6 C HN 0.741 nan 8.230 nan 0.000 0.598 7 D N 2.922 123.328 120.400 0.011 0.000 2.392 7 D HA -0.047 4.593 4.640 -0.000 0.000 0.228 7 D C 0.808 177.118 176.300 0.017 0.000 1.003 7 D CA 1.192 55.178 54.000 -0.023 0.000 0.917 7 D CB 0.064 40.826 40.800 -0.062 0.000 0.890 7 D HN 0.884 nan 8.370 nan 0.000 0.532 8 Y N 0.078 120.347 120.300 -0.053 0.000 2.763 8 Y HA -0.037 4.513 4.550 -0.000 0.000 0.230 8 Y C 2.452 178.346 175.900 -0.010 0.000 1.030 8 Y CA 0.730 58.843 58.100 0.021 0.000 1.462 8 Y CB -0.522 38.059 38.460 0.202 0.000 1.299 8 Y HN 0.115 nan 8.280 nan 0.000 0.491 9 C N -0.063 119.334 119.300 0.161 0.000 2.457 9 C HA 0.428 4.888 4.460 -0.000 0.000 0.278 9 C C 1.990 176.950 174.990 -0.050 0.000 1.309 9 C CA 0.881 59.885 59.018 -0.024 0.000 1.735 9 C CB -0.497 27.325 27.740 0.137 0.000 1.992 9 C HN 1.032 nan 8.230 nan 0.000 0.493 10 G N 0.478 109.288 108.800 0.017 0.000 2.184 10 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.206 10 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.206 10 G C 0.136 175.051 174.900 0.025 0.000 0.995 10 G CA 0.631 45.730 45.100 -0.002 0.000 0.651 10 G HN 1.129 nan 8.290 nan 0.000 0.511 11 T N -0.886 113.706 114.554 0.063 0.000 2.816 11 T HA 0.538 4.888 4.350 -0.000 0.000 0.282 11 T C -0.297 174.439 174.700 0.060 0.000 0.993 11 T CA -0.306 61.835 62.100 0.068 0.000 0.994 11 T CB 1.744 70.673 68.868 0.102 0.000 1.025 11 T HN 0.041 nan 8.240 nan 0.000 0.529 12 D N 1.298 121.728 120.400 0.049 0.000 2.343 12 D HA 0.240 4.880 4.640 -0.000 0.000 0.255 12 D C 0.281 176.613 176.300 0.052 0.000 1.187 12 D CA -0.066 53.956 54.000 0.038 0.000 0.875 12 D CB 0.625 41.441 40.800 0.027 0.000 1.136 12 D HN 0.492 nan 8.370 nan 0.000 0.469 13 I N 2.053 122.655 120.570 0.054 0.000 2.517 13 I HA -0.062 4.108 4.170 -0.000 0.000 0.285 13 I C 1.046 177.195 176.117 0.053 0.000 1.106 13 I CA -0.238 61.104 61.300 0.069 0.000 1.402 13 I CB 0.316 38.365 38.000 0.082 0.000 1.399 13 I HN 0.222 nan 8.210 nan 0.000 0.535 14 E N 10.563 130.796 120.200 0.054 0.000 2.417 14 E HA 0.082 4.432 4.350 -0.000 0.000 0.261 14 E C -2.173 174.452 176.600 0.042 0.000 1.000 14 E CA -1.277 55.149 56.400 0.043 0.000 0.919 14 E CB 0.431 30.156 29.700 0.042 0.000 0.955 14 E HN 0.231 nan 8.360 nan 0.000 0.455 15 P HA 0.100 nan 4.420 nan 0.000 0.268 15 P C 0.308 177.629 177.300 0.035 0.000 1.204 15 P CA 0.706 63.825 63.100 0.033 0.000 0.768 15 P CB 0.818 32.533 31.700 0.024 0.000 0.842 16 G N 1.099 109.923 108.800 0.040 0.000 2.149 16 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.235 16 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.235 16 G C -0.034 174.892 174.900 0.042 0.000 1.018 16 G CA 0.071 45.193 45.100 0.038 0.000 0.728 16 G HN 0.747 nan 8.290 nan 0.000 0.508 17 T N -1.143 113.443 114.554 0.054 0.000 2.843 17 T HA 0.896 5.246 4.350 -0.000 0.000 0.302 17 T C 0.420 175.170 174.700 0.084 0.000 1.232 17 T CA 0.769 62.905 62.100 0.060 0.000 1.009 17 T CB 1.966 70.867 68.868 0.055 0.000 1.254 17 T HN 2.174 nan 8.240 nan 0.000 0.504 18 G N 1.032 109.885 108.800 0.088 0.000 2.707 18 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 18 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 18 G C -0.739 174.235 174.900 0.124 0.000 1.315 18 G CA -0.535 44.639 45.100 0.123 0.000 0.832 18 G HN 0.896 nan 8.290 nan 0.000 0.573 19 T N 0.916 115.568 114.554 0.165 0.000 2.893 19 T HA 0.698 5.048 4.350 -0.000 0.000 0.291 19 T C 0.148 174.962 174.700 0.189 0.000 1.028 19 T CA -0.477 61.716 62.100 0.154 0.000 0.995 19 T CB 1.836 70.781 68.868 0.128 0.000 1.051 19 T HN 0.790 nan 8.240 nan 0.000 0.470 20 M N 3.679 123.330 119.600 0.085 0.000 2.078 20 M HA 0.514 4.994 4.480 -0.000 0.000 0.320 20 M C -1.749 174.597 176.300 0.077 0.000 0.969 20 M CA -0.890 54.366 55.300 -0.074 0.000 0.929 20 M CB 0.631 33.047 32.600 -0.307 0.000 1.504 20 M HN 0.656 nan 8.290 nan 0.000 0.419 21 F N 5.961 125.918 119.950 0.011 0.000 2.411 21 F HA 0.501 5.027 4.527 -0.000 0.000 0.350 21 F C -1.111 174.651 175.800 -0.064 0.000 1.114 21 F CA -0.496 57.507 58.000 0.005 0.000 1.135 21 F CB 0.911 39.985 39.000 0.125 0.000 1.120 21 F HN 0.254 nan 8.300 nan 0.000 0.495 22 V N 7.020 126.509 119.914 -0.709 0.000 2.333 22 V HA 0.217 4.337 4.120 -0.000 0.000 0.274 22 V C 0.460 176.020 176.094 -0.890 0.000 1.028 22 V CA -0.752 61.221 62.300 -0.546 0.000 0.851 22 V CB 0.290 31.938 31.823 -0.292 0.000 1.000 22 V HN 0.707 nan 8.190 nan 0.000 0.456 23 H N 2.958 121.670 119.070 -0.597 0.000 2.730 23 H HA 0.124 4.680 4.556 -0.000 0.000 0.376 23 H C 1.099 176.299 175.328 -0.214 0.000 1.299 23 H CA 0.002 55.823 56.048 -0.378 0.000 1.447 23 H CB 1.484 31.195 29.762 -0.084 0.000 1.493 23 H HN 0.532 nan 8.280 nan 0.000 0.619 24 K N 0.450 120.876 120.400 0.043 0.000 2.032 24 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 24 K C 1.291 177.900 176.600 0.015 0.000 1.048 24 K CA 2.090 58.388 56.287 0.020 0.000 0.927 24 K CB -0.130 32.401 32.500 0.053 0.000 0.712 24 K HN 0.631 nan 8.250 nan 0.000 0.441 25 D N -1.808 118.611 120.400 0.031 0.000 2.312 25 D HA -0.048 4.592 4.640 -0.000 0.000 0.211 25 D C 1.200 177.497 176.300 -0.005 0.000 0.964 25 D CA 1.275 55.280 54.000 0.008 0.000 0.877 25 D CB 0.149 40.950 40.800 0.001 0.000 0.924 25 D HN 0.480 nan 8.370 nan 0.000 0.515 26 G N -0.632 108.165 108.800 -0.005 0.000 2.255 26 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.196 26 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.196 26 G C 0.487 175.380 174.900 -0.012 0.000 0.998 26 G CA 0.118 45.207 45.100 -0.018 0.000 0.656 26 G HN 0.740 nan 8.290 nan 0.000 0.490 27 A N 0.388 123.203 122.820 -0.008 0.000 2.531 27 A HA 0.572 4.892 4.320 -0.000 0.000 0.236 27 A C 0.531 178.164 177.584 0.081 0.000 1.062 27 A CA 1.610 53.632 52.037 -0.024 0.000 0.760 27 A CB 0.274 19.163 19.000 -0.186 0.000 0.995 27 A HN 0.738 nan 8.150 nan 0.000 0.501 28 T N 2.084 116.677 114.554 0.064 0.000 2.792 28 T HA 0.567 4.917 4.350 -0.000 0.000 0.280 28 T C -0.460 174.294 174.700 0.091 0.000 0.990 28 T CA -0.099 62.039 62.100 0.064 0.000 0.960 28 T CB 1.097 69.979 68.868 0.023 0.000 0.939 28 T HN 0.629 nan 8.240 nan 0.000 0.439 29 T N 3.648 118.246 114.554 0.074 0.000 2.864 29 T HA 0.335 4.685 4.350 -0.000 0.000 0.299 29 T C -0.644 173.905 174.700 -0.252 0.000 1.011 29 T CA -0.662 61.414 62.100 -0.040 0.000 0.975 29 T CB 0.307 69.206 68.868 0.050 0.000 0.962 29 T HN 0.496 nan 8.240 nan 0.000 0.448 30 H N 1.869 120.824 119.070 -0.192 0.000 2.580 30 H HA 0.515 5.071 4.556 -0.000 0.000 0.322 30 H C -0.624 174.577 175.328 -0.212 0.000 1.082 30 H CA -0.024 55.964 56.048 -0.099 0.000 1.383 30 H CB 0.416 30.164 29.762 -0.023 0.000 1.450 30 H HN 0.488 nan 8.280 nan 0.000 0.505 31 F N 0.791 120.848 119.950 0.178 0.000 2.522 31 F HA 0.188 4.715 4.527 -0.000 0.000 0.324 31 F C 1.104 176.977 175.800 0.122 0.000 1.077 31 F CA -0.841 57.239 58.000 0.133 0.000 0.944 31 F CB 1.324 40.358 39.000 0.057 0.000 1.175 31 F HN 0.698 nan 8.300 nan 0.000 0.468 32 C N -1.071 118.432 119.300 0.338 0.000 2.551 32 C HA 0.434 4.894 4.460 -0.000 0.000 0.277 32 C C 0.696 175.786 174.990 0.167 0.000 1.349 32 C CA 0.441 59.591 59.018 0.219 0.000 1.750 32 C CB -1.254 26.602 27.740 0.194 0.000 2.058 32 C HN 0.732 nan 8.230 nan 0.000 0.518 33 S N -0.004 115.792 115.700 0.161 0.000 2.688 33 S HA 0.493 4.963 4.470 -0.000 0.000 0.275 33 S C 0.459 175.046 174.600 -0.022 0.000 1.175 33 S CA 0.405 58.645 58.200 0.067 0.000 0.818 33 S CB 0.956 64.192 63.200 0.061 0.000 1.157 33 S HN 0.740 nan 8.310 nan 0.000 0.482 34 S N 0.494 116.152 115.700 -0.070 0.000 2.406 34 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 34 S C 1.644 176.141 174.600 -0.172 0.000 1.020 34 S CA 0.966 59.077 58.200 -0.148 0.000 0.965 34 S CB -0.658 62.473 63.200 -0.115 0.000 0.798 34 S HN 0.747 nan 8.310 nan 0.000 0.488 35 K N 0.595 120.931 120.400 -0.107 0.000 2.063 35 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 35 K C 1.963 178.530 176.600 -0.055 0.000 1.048 35 K CA 1.756 57.984 56.287 -0.098 0.000 0.928 35 K CB -0.519 31.907 32.500 -0.123 0.000 0.713 35 K HN 0.502 nan 8.250 nan 0.000 0.442 36 C N 1.098 120.393 119.300 -0.008 0.000 2.450 36 C HA 0.008 4.468 4.460 -0.000 0.000 0.279 36 C C 2.239 176.884 174.990 -0.575 0.000 1.335 36 C CA 0.500 59.466 59.018 -0.086 0.000 1.749 36 C CB -0.644 27.256 27.740 0.267 0.000 1.963 36 C HN 0.556 nan 8.230 nan 0.000 0.501 37 E N 1.089 120.853 120.200 -0.727 0.000 2.072 37 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 37 E C 1.722 177.928 176.600 -0.655 0.000 0.985 37 E CA 0.923 56.620 56.400 -1.170 0.000 0.801 37 E CB -0.227 28.872 29.700 -1.001 0.000 0.750 37 E HN 0.626 nan 8.360 nan 0.000 0.452 38 N N 0.950 119.403 118.700 -0.412 0.000 2.270 38 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 38 N C 1.362 176.765 175.510 -0.179 0.000 1.016 38 N CA 0.852 53.748 53.050 -0.256 0.000 0.870 38 N CB -0.246 38.133 38.487 -0.180 0.000 0.979 38 N HN 0.142 nan 8.380 nan 0.000 0.431 39 N N 0.816 119.416 118.700 -0.167 0.000 2.270 39 N HA 0.016 4.756 4.740 -0.000 0.000 0.181 39 N C 1.660 177.151 175.510 -0.032 0.000 1.016 39 N CA 0.992 54.032 53.050 -0.016 0.000 0.870 39 N CB -0.063 38.539 38.487 0.191 0.000 0.979 39 N HN 0.200 nan 8.380 nan 0.000 0.431 40 A N 0.518 123.180 122.820 -0.263 0.000 1.929 40 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 40 A C 1.441 179.007 177.584 -0.030 0.000 1.176 40 A CA 1.335 53.325 52.037 -0.079 0.000 0.628 40 A CB -0.196 18.732 19.000 -0.121 0.000 0.816 40 A HN 0.104 nan 8.150 nan 0.000 0.444 41 D N -0.089 120.229 120.400 -0.137 0.000 2.269 41 D HA -0.024 4.616 4.640 -0.000 0.000 0.208 41 D C 1.511 177.782 176.300 -0.049 0.000 0.963 41 D CA 0.649 54.578 54.000 -0.118 0.000 0.864 41 D CB -0.166 40.522 40.800 -0.187 0.000 0.936 41 D HN 0.428 nan 8.370 nan 0.000 0.505 42 L N -0.469 120.738 121.223 -0.026 0.000 2.599 42 L HA 0.135 4.475 4.340 -0.000 0.000 0.230 42 L C 1.471 178.365 176.870 0.040 0.000 1.141 42 L CA 0.341 55.186 54.840 0.008 0.000 0.877 42 L CB -0.152 41.919 42.059 0.020 0.000 1.009 42 L HN 0.113 nan 8.230 nan 0.000 0.447 43 G N 0.544 109.378 108.800 0.056 0.000 2.162 43 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 43 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 43 G C 0.348 175.310 174.900 0.103 0.000 0.976 43 G CA -0.115 45.032 45.100 0.078 0.000 0.655 43 G HN 0.380 nan 8.290 nan 0.000 0.533 44 R N 0.552 121.134 120.500 0.137 0.000 2.441 44 R HA 0.472 4.812 4.340 -0.000 0.000 0.284 44 R C -0.012 176.410 176.300 0.202 0.000 1.070 44 R CA -0.151 56.043 56.100 0.158 0.000 1.047 44 R CB 0.753 31.169 30.300 0.194 0.000 1.016 44 R HN 0.442 nan 8.270 nan 0.000 0.477 45 E N 1.175 121.428 120.200 0.087 0.000 2.156 45 E HA 0.163 4.513 4.350 -0.000 0.000 0.279 45 E C 0.443 176.944 176.600 -0.165 0.000 0.965 45 E CA -0.347 56.047 56.400 -0.011 0.000 0.789 45 E CB 1.695 31.381 29.700 -0.023 0.000 1.098 45 E HN 0.713 nan 8.360 nan 0.000 0.397 46 A N 4.325 126.866 122.820 -0.466 0.000 2.042 46 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 46 A C 1.810 179.150 177.584 -0.405 0.000 1.167 46 A CA 1.557 53.191 52.037 -0.671 0.000 0.649 46 A CB -0.357 18.037 19.000 -1.011 0.000 0.809 46 A HN 0.625 nan 8.150 nan 0.000 0.457 47 R N -0.324 120.015 120.500 -0.268 0.000 2.115 47 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 47 R C 1.076 177.287 176.300 -0.149 0.000 1.111 47 R CA 1.255 57.244 56.100 -0.185 0.000 0.976 47 R CB -0.383 29.841 30.300 -0.127 0.000 0.870 47 R HN 0.567 nan 8.270 nan 0.000 0.445 48 N N 0.627 119.249 118.700 -0.129 0.000 2.412 48 N HA 0.037 4.777 4.740 -0.000 0.000 0.184 48 N C 0.119 175.582 175.510 -0.079 0.000 1.101 48 N CA 0.505 53.508 53.050 -0.079 0.000 0.881 48 N CB 0.451 38.916 38.487 -0.037 0.000 0.969 48 N HN 0.158 nan 8.380 nan 0.000 0.459 49 L N 1.408 122.533 121.223 -0.163 0.000 2.265 49 L HA 0.228 4.568 4.340 -0.000 0.000 0.289 49 L C 1.261 177.957 176.870 -0.291 0.000 1.033 49 L CA -0.334 54.388 54.840 -0.197 0.000 0.814 49 L CB 1.579 43.447 42.059 -0.318 0.000 1.203 49 L HN -0.087 nan 8.230 nan 0.000 0.423 50 E N 3.647 123.792 120.200 -0.093 0.000 2.160 50 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 50 E C 1.517 178.113 176.600 -0.007 0.000 0.991 50 E CA 1.584 57.963 56.400 -0.036 0.000 0.810 50 E CB 0.039 29.771 29.700 0.052 0.000 0.742 50 E HN 0.797 nan 8.360 nan 0.000 0.466 51 W N 1.119 122.432 121.300 0.023 0.000 2.519 51 W HA 0.079 4.739 4.660 -0.000 0.000 0.266 51 W C 0.367 176.905 176.519 0.031 0.000 1.253 51 W CA 0.217 57.579 57.345 0.028 0.000 1.274 51 W CB -0.924 28.558 29.460 0.037 0.000 1.114 51 W HN -0.266 nan 8.180 nan 0.000 0.596 52 T N 2.976 117.201 114.554 -0.548 0.000 2.919 52 T HA -0.013 4.337 4.350 -0.000 0.000 0.302 52 T C 0.669 175.235 174.700 -0.224 0.000 1.031 52 T CA 0.107 61.888 62.100 -0.531 0.000 1.127 52 T CB 1.327 69.674 68.868 -0.869 0.000 0.952 52 T HN -0.099 nan 8.240 nan 0.000 0.540 53 D N 1.848 122.171 120.400 -0.129 0.000 2.219 53 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 53 D C 2.075 178.314 176.300 -0.102 0.000 0.970 53 D CA 1.130 55.086 54.000 -0.074 0.000 0.851 53 D CB -0.114 40.671 40.800 -0.026 0.000 0.943 53 D HN 0.524 nan 8.370 nan 0.000 0.488 54 T N -0.114 114.349 114.554 -0.152 0.000 2.962 54 T HA -0.004 4.346 4.350 -0.000 0.000 0.270 54 T C 1.871 176.482 174.700 -0.150 0.000 1.088 54 T CA 1.052 63.061 62.100 -0.152 0.000 1.127 54 T CB 0.050 68.796 68.868 -0.203 0.000 0.883 54 T HN 0.173 nan 8.240 nan 0.000 0.493 55 A N 2.232 124.947 122.820 -0.174 0.000 1.871 55 A HA 0.155 4.475 4.320 -0.000 0.000 0.211 55 A C 1.550 179.078 177.584 -0.094 0.000 1.207 55 A CA 0.132 52.082 52.037 -0.146 0.000 0.620 55 A CB -0.175 18.714 19.000 -0.184 0.000 0.860 55 A HN 0.606 nan 8.150 nan 0.000 0.450 56 R N 0.000 120.451 120.500 -0.081 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.072 56.100 -0.046 0.000 0.000 56 R CB 0.000 30.285 30.300 -0.026 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000