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 2hgq_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 0.000 176.295 176.300 -0.009 0.000 0.893 6 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 6 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 7 I N 2.638 123.203 120.570 -0.008 0.000 3.327 7 I HA -0.056 4.114 4.170 -0.000 0.000 0.280 7 I C 1.439 177.552 176.117 -0.008 0.000 1.207 7 I CA 0.187 61.483 61.300 -0.007 0.000 1.280 7 I CB 0.392 38.388 38.000 -0.006 0.000 1.417 7 I HN -0.111 nan 8.210 nan 0.000 0.639 8 K N 2.320 122.716 120.400 -0.007 0.000 2.678 8 K HA -0.070 4.250 4.320 -0.000 0.000 0.195 8 K C -0.397 176.198 176.600 -0.008 0.000 1.034 8 K CA 0.764 57.047 56.287 -0.007 0.000 0.946 8 K CB -0.536 31.961 32.500 -0.005 0.000 0.785 8 K HN 0.278 nan 8.250 nan 0.000 0.492 9 L N 1.771 122.988 121.223 -0.009 0.000 2.345 9 L HA 0.398 4.738 4.340 -0.000 0.000 0.274 9 L C -0.474 176.389 176.870 -0.012 0.000 0.999 9 L CA -0.280 54.554 54.840 -0.010 0.000 0.849 9 L CB 1.020 43.074 42.059 -0.009 0.000 1.220 9 L HN -0.080 nan 8.230 nan 0.000 0.422 10 L N 4.525 125.740 121.223 -0.014 0.000 2.370 10 L HA 0.557 4.897 4.340 -0.000 0.000 0.266 10 L C -0.413 176.445 176.870 -0.020 0.000 1.002 10 L CA -1.032 53.798 54.840 -0.016 0.000 0.818 10 L CB 2.602 44.652 42.059 -0.016 0.000 1.325 10 L HN 0.402 nan 8.230 nan 0.000 0.418 11 L N -0.397 120.812 121.223 -0.023 0.000 2.264 11 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 11 L C -0.253 176.597 176.870 -0.034 0.000 1.044 11 L CA -0.082 54.741 54.840 -0.028 0.000 0.807 11 L CB 1.275 43.317 42.059 -0.028 0.000 1.192 11 L HN 0.644 nan 8.230 nan 0.000 0.425 12 E N 3.201 123.380 120.200 -0.036 0.000 2.447 12 E HA 0.879 5.229 4.350 -0.000 0.000 0.251 12 E C -1.394 175.177 176.600 -0.048 0.000 0.910 12 E CA -0.784 55.592 56.400 -0.041 0.000 0.841 12 E CB 2.192 31.872 29.700 -0.033 0.000 1.403 12 E HN 0.952 nan 8.360 nan 0.000 0.400 13 C N -0.426 118.845 119.300 -0.048 0.000 3.303 13 C HA 0.502 4.962 4.460 -0.000 0.000 0.340 13 C C -0.298 174.680 174.990 -0.020 0.000 1.274 13 C CA -0.874 58.116 59.018 -0.048 0.000 1.234 13 C CB 0.210 27.915 27.740 -0.058 0.000 1.532 13 C HN 0.771 nan 8.230 nan 0.000 0.483 14 T N -1.265 113.298 114.554 0.016 0.000 2.882 14 T HA 0.707 5.057 4.350 -0.000 0.000 0.287 14 T C -0.757 174.083 174.700 0.233 0.000 0.992 14 T CA 0.105 62.281 62.100 0.126 0.000 1.076 14 T CB 1.563 70.562 68.868 0.218 0.000 0.961 14 T HN 1.043 nan 8.240 nan 0.000 0.490 15 E N 0.975 121.203 120.200 0.047 0.000 2.343 15 E HA 0.584 4.934 4.350 -0.000 0.000 0.270 15 E C -1.082 175.218 176.600 -0.500 0.000 0.895 15 E CA -1.016 55.338 56.400 -0.076 0.000 0.767 15 E CB 1.856 31.545 29.700 -0.017 0.000 1.248 15 E HN 1.081 nan 8.360 nan 0.000 0.440 16 C N 2.905 121.852 119.300 -0.589 0.000 2.563 16 C HA 0.589 5.049 4.460 -0.000 0.000 0.314 16 C C -0.424 174.473 174.990 -0.155 0.000 1.199 16 C CA -1.231 57.478 59.018 -0.514 0.000 1.564 16 C CB 1.208 28.584 27.740 -0.607 0.000 2.173 16 C HN 0.776 nan 8.230 nan 0.000 0.485 17 K N 3.112 123.460 120.400 -0.087 0.000 4.671 17 K HA -0.233 4.087 4.320 -0.000 0.000 0.261 17 K C 1.015 177.611 176.600 -0.006 0.000 0.678 17 K CA 0.880 57.149 56.287 -0.030 0.000 0.567 17 K CB -1.035 31.458 32.500 -0.012 0.000 2.237 17 K HN 0.912 nan 8.250 nan 0.000 0.377 18 R N -0.855 119.644 120.500 -0.002 0.000 4.024 18 R HA -0.223 4.117 4.340 -0.000 0.000 0.372 18 R C 0.326 176.658 176.300 0.052 0.000 1.192 18 R CA 2.042 58.158 56.100 0.027 0.000 1.183 18 R CB -0.802 29.511 30.300 0.023 0.000 1.672 18 R HN 0.684 nan 8.270 nan 0.000 0.571 19 R N 1.601 122.133 120.500 0.054 0.000 2.860 19 R HA 0.360 4.700 4.340 -0.000 0.000 0.282 19 R C -0.296 176.093 176.300 0.147 0.000 1.408 19 R CA -0.509 55.647 56.100 0.094 0.000 1.636 19 R CB -0.374 29.965 30.300 0.066 0.000 1.187 19 R HN 0.166 nan 8.270 nan 0.000 0.611 20 N N 0.857 119.647 118.700 0.151 0.000 7.028 20 N HA -0.116 4.624 4.740 -0.000 0.000 0.428 20 N C -1.155 174.441 175.510 0.143 0.000 0.948 20 N CA 0.218 53.346 53.050 0.129 0.000 1.208 20 N CB -0.885 37.755 38.487 0.256 0.000 0.836 20 N HN 0.659 nan 8.380 nan 0.000 0.210 21 Y N -3.203 117.159 120.300 0.104 0.000 2.337 21 Y HA 0.711 5.261 4.550 -0.000 0.000 0.318 21 Y C -0.243 175.773 175.900 0.194 0.000 1.258 21 Y CA -0.325 57.842 58.100 0.111 0.000 1.132 21 Y CB 0.596 39.066 38.460 0.017 0.000 1.307 21 Y HN 0.738 nan 8.280 nan 0.000 0.428 22 A N 3.031 126.188 122.820 0.562 0.000 2.140 22 A HA 0.539 4.859 4.320 -0.000 0.000 0.209 22 A C 1.196 178.860 177.584 0.133 0.000 1.181 22 A CA 1.387 53.613 52.037 0.315 0.000 0.824 22 A CB -0.418 18.783 19.000 0.335 0.000 0.879 22 A HN 1.982 nan 8.150 nan 0.000 0.480 23 T N -3.540 111.074 114.554 0.099 0.000 2.608 23 T HA -0.186 4.164 4.350 -0.000 0.000 0.107 23 T C 0.268 174.904 174.700 -0.105 0.000 2.901 23 T CA 0.800 62.897 62.100 -0.005 0.000 1.051 23 T CB -1.542 67.332 68.868 0.010 0.000 2.595 23 T HN 1.036 nan 8.240 nan 0.000 0.230 24 E N 1.437 121.576 120.200 -0.101 0.000 3.496 24 E HA -0.350 4.000 4.350 -0.000 0.000 0.300 24 E C 0.651 177.208 176.600 -0.071 0.000 0.877 24 E CA 1.705 58.044 56.400 -0.102 0.000 1.050 24 E CB -1.288 28.313 29.700 -0.166 0.000 1.532 24 E HN 0.956 nan 8.360 nan 0.000 0.447 25 K N -1.377 118.989 120.400 -0.056 0.000 6.566 25 K HA -0.386 3.934 4.320 -0.000 0.000 0.190 25 K C 0.312 176.889 176.600 -0.039 0.000 1.368 25 K CA 2.189 58.451 56.287 -0.041 0.000 0.785 25 K CB -1.148 31.332 32.500 -0.033 0.000 0.561 25 K HN 0.191 nan 8.250 nan 0.000 0.557 26 N N -0.412 118.268 118.700 -0.033 0.000 1.861 26 N HA -0.127 4.613 4.740 -0.000 0.000 0.206 26 N C 0.318 175.817 175.510 -0.019 0.000 1.638 26 N CA 1.718 54.752 53.050 -0.027 0.000 3.977 26 N CB -0.575 37.894 38.487 -0.031 0.000 0.967 26 N HN 0.609 nan 8.380 nan 0.000 0.641 27 K N -1.050 119.339 120.400 -0.017 0.000 6.728 27 K HA 0.091 4.411 4.320 -0.000 0.000 0.701 27 K C -0.188 176.405 176.600 -0.012 0.000 1.139 27 K CA 0.403 56.682 56.287 -0.013 0.000 1.059 27 K CB -0.242 32.252 32.500 -0.010 0.000 1.820 27 K HN 0.224 nan 8.250 nan 0.000 0.948 28 R N 0.364 120.859 120.500 -0.009 0.000 1.927 28 R HA -0.021 4.319 4.340 -0.000 0.000 0.029 28 R C -0.225 176.071 176.300 -0.006 0.000 0.821 28 R CA 1.745 57.840 56.100 -0.009 0.000 3.429 28 R CB -1.510 28.784 30.300 -0.009 0.000 0.847 28 R HN 0.713 nan 8.270 nan 0.000 0.568 29 N N 1.080 119.777 118.700 -0.006 0.000 2.272 29 N HA -0.243 4.497 4.740 -0.000 0.000 0.191 29 N C 0.580 176.088 175.510 -0.003 0.000 0.837 29 N CA 1.887 54.934 53.050 -0.004 0.000 0.693 29 N CB -1.353 37.132 38.487 -0.004 0.000 1.105 29 N HN 0.405 nan 8.380 nan 0.000 0.327 30 T N 0.658 115.211 114.554 -0.002 0.000 5.747 30 T HA -0.186 4.164 4.350 -0.000 0.000 0.212 30 T C -1.251 173.449 174.700 -0.000 0.000 1.172 30 T CA 1.645 63.745 62.100 -0.001 0.000 0.825 30 T CB -1.784 67.084 68.868 0.000 0.000 0.755 30 T HN 0.487 nan 8.240 nan 0.000 0.268 31 P HA -0.064 nan 4.420 nan 0.000 0.315 31 P C 0.906 178.206 177.300 -0.000 0.000 1.496 31 P CA 0.767 63.867 63.100 0.001 0.000 0.738 31 P CB -1.585 30.117 31.700 0.003 0.000 1.575 32 N N -0.295 118.404 118.700 -0.002 0.000 1.024 32 N HA -0.437 4.303 4.740 -0.000 0.000 0.144 32 N C 1.589 177.097 175.510 -0.004 0.000 0.436 32 N CA 1.641 54.688 53.050 -0.003 0.000 0.918 32 N CB -1.126 37.358 38.487 -0.004 0.000 1.536 32 N HN -0.010 nan 8.380 nan 0.000 0.511 33 K N 1.153 121.551 120.400 -0.004 0.000 2.001 33 K HA -0.128 4.192 4.320 -0.000 0.000 0.214 33 K C 0.396 176.995 176.600 -0.002 0.000 1.050 33 K CA 1.644 57.929 56.287 -0.004 0.000 0.934 33 K CB -0.827 31.670 32.500 -0.004 0.000 0.718 33 K HN 0.500 nan 8.250 nan 0.000 0.443 34 L N 2.335 123.558 121.223 0.001 0.000 3.176 34 L HA -0.178 4.162 4.340 -0.000 0.000 0.334 34 L C 0.444 177.316 176.870 0.005 0.000 1.074 34 L CA 0.807 55.649 54.840 0.004 0.000 0.865 34 L CB -0.520 41.541 42.059 0.005 0.000 1.320 34 L HN 0.480 nan 8.230 nan 0.000 0.553 35 E N 2.068 122.272 120.200 0.007 0.000 3.085 35 E HA 0.225 4.575 4.350 -0.000 0.000 0.179 35 E C 0.654 177.264 176.600 0.017 0.000 0.951 35 E CA -0.428 55.977 56.400 0.009 0.000 1.326 35 E CB 0.187 29.888 29.700 0.002 0.000 1.043 35 E HN 0.571 nan 8.360 nan 0.000 0.457 36 L N 0.868 122.104 121.223 0.022 0.000 1.882 36 L HA -0.016 4.324 4.340 -0.000 0.000 0.222 36 L C 1.824 178.723 176.870 0.049 0.000 1.095 36 L CA 1.720 56.579 54.840 0.031 0.000 0.794 36 L CB -0.362 41.716 42.059 0.031 0.000 0.886 36 L HN 0.312 nan 8.230 nan 0.000 0.429 37 R N -3.166 117.367 120.500 0.054 0.000 1.225 37 R HA -0.199 4.141 4.340 -0.000 0.000 0.035 37 R C 0.761 177.116 176.300 0.091 0.000 0.956 37 R CA 1.190 57.331 56.100 0.067 0.000 1.982 37 R CB -0.744 29.592 30.300 0.060 0.000 0.201 37 R HN 0.389 nan 8.270 nan 0.000 0.728 38 K N -3.123 117.356 120.400 0.131 0.000 8.023 38 K HA -0.116 4.204 4.320 -0.000 0.000 0.227 38 K C -0.050 176.686 176.600 0.227 0.000 1.587 38 K CA 0.991 57.365 56.287 0.145 0.000 0.933 38 K CB -1.279 31.292 32.500 0.117 0.000 0.497 38 K HN 0.223 nan 8.250 nan 0.000 0.449 39 Y N -0.392 119.907 120.300 -0.002 0.000 3.021 39 Y HA -0.404 4.146 4.550 -0.000 0.000 0.469 39 Y C 0.167 175.943 175.900 -0.206 0.000 1.266 39 Y CA 3.738 61.764 58.100 -0.122 0.000 2.486 39 Y CB -1.346 36.968 38.460 -0.244 0.000 0.892 39 Y HN 1.182 nan 8.280 nan 0.000 0.506 40 C N 0.937 120.032 119.300 -0.342 0.000 1.583 40 C HA -0.005 4.455 4.460 -0.000 0.000 0.238 40 C C -2.079 172.681 174.990 -0.383 0.000 0.598 40 C CA -0.725 58.063 59.018 -0.384 0.000 2.989 40 C CB -1.239 26.299 27.740 -0.338 0.000 1.999 40 C HN 0.750 nan 8.230 nan 0.000 0.457 41 P HA 0.445 nan 4.420 nan 0.000 0.310 41 P C 0.615 178.048 177.300 0.222 0.000 1.309 41 P CA 0.185 63.412 63.100 0.212 0.000 0.769 41 P CB 0.326 32.310 31.700 0.473 0.000 1.327 42 W N -0.775 120.526 121.300 0.001 0.000 3.353 42 W HA 0.254 4.914 4.660 0.000 0.000 0.304 42 W C -0.666 175.851 176.519 -0.003 0.000 1.273 42 W CA -1.092 56.244 57.345 -0.016 0.000 1.773 42 W CB -1.662 27.785 29.460 -0.022 0.000 1.095 42 W HN -0.103 nan 8.180 nan 0.000 0.676 43 C N 4.035 123.479 119.300 0.239 0.000 2.632 43 C HA 0.346 4.806 4.460 -0.000 0.000 0.415 43 C C 1.300 176.263 174.990 -0.045 0.000 1.332 43 C CA 0.202 59.228 59.018 0.013 0.000 1.874 43 C CB -0.919 26.888 27.740 0.112 0.000 2.596 43 C HN 0.570 nan 8.230 nan 0.000 0.590 44 R N 1.448 121.876 120.500 -0.119 0.000 3.794 44 R HA -0.180 4.160 4.340 -0.000 0.000 0.485 44 R C -0.493 175.779 176.300 -0.047 0.000 0.241 44 R CA 1.280 57.336 56.100 -0.073 0.000 1.522 44 R CB -0.361 29.929 30.300 -0.016 0.000 0.988 44 R HN 0.654 nan 8.270 nan 0.000 0.570 45 K N 1.715 122.126 120.400 0.019 0.000 2.423 45 K HA 0.184 4.504 4.320 -0.000 0.000 0.234 45 K C 0.127 176.838 176.600 0.185 0.000 1.051 45 K CA 0.550 56.868 56.287 0.052 0.000 1.021 45 K CB 0.819 33.332 32.500 0.020 0.000 1.474 45 K HN 0.839 nan 8.250 nan 0.000 0.474 46 H N 0.883 119.940 119.070 -0.022 0.000 4.678 46 H HA -0.300 4.256 4.556 -0.000 0.000 0.060 46 H C -0.512 174.816 175.328 -0.000 0.000 0.626 46 H CA 2.192 58.221 56.048 -0.031 0.000 0.897 46 H CB -1.699 28.038 29.762 -0.041 0.000 0.420 46 H HN 0.757 nan 8.280 nan 0.000 0.816 47 T N -0.750 113.366 114.554 -0.729 0.000 0.541 47 T HA -0.180 4.170 4.350 -0.000 0.000 0.774 47 T C 1.284 175.675 174.700 -0.516 0.000 0.992 47 T CA 2.763 64.549 62.100 -0.523 0.000 4.077 47 T CB -1.592 67.208 68.868 -0.113 0.000 2.303 47 T HN 1.730 nan 8.240 nan 0.000 0.398 48 V N 3.398 123.164 119.914 -0.248 0.000 2.227 48 V HA -0.152 3.968 4.120 -0.000 0.000 0.249 48 V C 1.856 177.994 176.094 0.073 0.000 1.046 48 V CA 3.715 65.969 62.300 -0.078 0.000 1.015 48 V CB -1.209 30.614 31.823 -0.000 0.000 0.648 48 V HN 2.256 nan 8.190 nan 0.000 0.460 49 H N -1.444 117.606 119.070 -0.034 0.000 4.650 49 H HA -0.129 4.427 4.556 -0.000 0.000 0.074 49 H C 1.573 176.929 175.328 0.048 0.000 0.629 49 H CA 2.310 58.379 56.048 0.035 0.000 0.892 49 H CB -1.115 28.702 29.762 0.091 0.000 0.406 49 H HN 0.667 nan 8.280 nan 0.000 0.816 50 R N -0.985 119.628 120.500 0.189 0.000 1.167 50 R HA -0.163 4.177 4.340 -0.000 0.000 0.007 50 R C 0.475 176.864 176.300 0.148 0.000 0.962 50 R CA 1.696 57.849 56.100 0.090 0.000 1.989 50 R CB -1.379 28.918 30.300 -0.005 0.000 0.110 50 R HN 0.679 nan 8.270 nan 0.000 0.733 51 E N -0.985 119.286 120.200 0.118 0.000 3.429 51 E HA -0.164 4.186 4.350 -0.000 0.000 0.156 51 E C 0.815 177.441 176.600 0.044 0.000 0.843 51 E CA 1.260 57.749 56.400 0.148 0.000 2.749 51 E CB -1.334 28.442 29.700 0.126 0.000 1.439 51 E HN 0.274 nan 8.360 nan 0.000 0.645 52 V N 1.551 121.481 119.914 0.026 0.000 0.698 52 V HA -0.389 3.731 4.120 -0.000 0.000 0.092 52 V C 0.909 176.995 176.094 -0.013 0.000 0.802 52 V CA 3.667 65.968 62.300 0.001 0.000 3.099 52 V CB -1.798 30.021 31.823 -0.006 0.000 0.210 52 V HN 0.988 nan 8.190 nan 0.000 0.119 53 K N -0.209 120.175 120.400 -0.027 0.000 5.269 53 K HA -0.202 4.118 4.320 -0.000 0.000 0.600 53 K C -0.794 175.775 176.600 -0.051 0.000 1.710 53 K CA 1.102 57.361 56.287 -0.046 0.000 1.330 53 K CB -0.585 31.879 32.500 -0.059 0.000 1.847 53 K HN 0.582 nan 8.250 nan 0.000 0.282 54 I N 0.000 120.539 120.570 -0.051 0.000 2.984 54 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 54 I CA 0.000 61.271 61.300 -0.049 0.000 1.566 54 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 54 I HN 0.000 nan 8.210 nan 0.000 0.494