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 3fwb_1_B DATA FIRST_RESID 752 DATA SEQUENCE SEANYRKDFI DTMTRELYDA FLHERLYLIY MDSRAELKRN STLKKKFFEK DATA SEQUENCE WQAS 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 752 S HA 0.000 nan 4.470 nan 0.000 0.327 752 S C 0.000 174.507 174.600 -0.154 0.000 1.055 752 S CA 0.000 58.090 58.200 -0.183 0.000 1.107 752 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 753 E N 1.152 121.368 120.200 0.026 0.000 2.110 753 E HA -0.006 4.272 4.350 -0.119 0.000 0.193 753 E C 1.885 178.540 176.600 0.092 0.000 0.988 753 E CA 1.271 57.752 56.400 0.135 0.000 0.804 753 E CB -0.221 29.533 29.700 0.090 0.000 0.745 753 E HN 0.568 nan 8.360 nan 0.000 0.458 754 A N 0.660 123.498 122.820 0.029 0.000 1.968 754 A HA -0.150 4.099 4.320 -0.119 0.000 0.217 754 A C 1.733 179.323 177.584 0.010 0.000 1.169 754 A CA 1.428 53.480 52.037 0.025 0.000 0.638 754 A CB -0.548 18.458 19.000 0.010 0.000 0.812 754 A HN 0.284 nan 8.150 nan 0.000 0.446 755 N N -1.255 117.408 118.700 -0.061 0.000 2.120 755 N HA -0.167 4.501 4.740 -0.119 0.000 0.188 755 N C 1.407 176.893 175.510 -0.041 0.000 1.024 755 N CA 1.704 54.692 53.050 -0.102 0.000 0.852 755 N CB -0.393 37.959 38.487 -0.224 0.000 1.003 755 N HN 0.535 nan 8.380 nan 0.000 0.424 756 Y N 1.002 121.320 120.300 0.030 0.000 2.274 756 Y HA -0.051 4.427 4.550 -0.119 0.000 0.290 756 Y C 2.443 178.385 175.900 0.071 0.000 1.145 756 Y CA 0.810 58.934 58.100 0.039 0.000 1.203 756 Y CB -0.262 38.204 38.460 0.010 0.000 0.984 756 Y HN 0.020 nan 8.280 nan 0.000 0.533 757 R N 0.569 121.195 120.500 0.210 0.000 2.062 757 R HA -0.146 4.122 4.340 -0.119 0.000 0.229 757 R C 2.425 178.845 176.300 0.200 0.000 1.128 757 R CA 1.412 57.621 56.100 0.181 0.000 0.960 757 R CB -0.149 30.222 30.300 0.118 0.000 0.855 757 R HN 0.213 nan 8.270 nan 0.000 0.432 758 K N 0.465 120.943 120.400 0.130 0.000 2.020 758 K HA -0.196 4.052 4.320 -0.119 0.000 0.212 758 K C 1.271 177.935 176.600 0.107 0.000 1.050 758 K CA 2.208 58.552 56.287 0.094 0.000 0.929 758 K CB -0.153 32.377 32.500 0.049 0.000 0.714 758 K HN 0.166 nan 8.250 nan 0.000 0.443 759 D N -0.038 120.438 120.400 0.127 0.000 2.178 759 D HA -0.167 4.401 4.640 -0.119 0.000 0.201 759 D C 1.682 178.073 176.300 0.152 0.000 0.980 759 D CA 0.893 54.965 54.000 0.121 0.000 0.842 759 D CB -0.282 40.601 40.800 0.137 0.000 0.948 759 D HN 0.260 nan 8.370 nan 0.000 0.472 760 F N 1.310 121.297 119.950 0.062 0.000 2.163 760 F HA -0.041 4.415 4.527 -0.119 0.000 0.297 760 F C 2.142 177.965 175.800 0.038 0.000 1.094 760 F CA 0.863 58.892 58.000 0.048 0.000 1.290 760 F CB -0.219 38.810 39.000 0.049 0.000 1.017 760 F HN -0.172 nan 8.300 nan 0.000 0.483 761 I N 0.348 120.933 120.570 0.025 0.000 2.226 761 I HA -0.291 3.808 4.170 -0.119 0.000 0.245 761 I C 1.895 177.953 176.117 -0.099 0.000 1.100 761 I CA 1.519 62.774 61.300 -0.075 0.000 1.374 761 I CB -0.579 37.455 38.000 0.056 0.000 1.057 761 I HN 0.091 nan 8.210 nan 0.000 0.413 762 D N 0.298 120.673 120.400 -0.042 0.000 2.117 762 D HA -0.145 4.423 4.640 -0.119 0.000 0.197 762 D C 2.212 178.474 176.300 -0.063 0.000 0.987 762 D CA 1.440 55.417 54.000 -0.038 0.000 0.829 762 D CB -0.427 40.367 40.800 -0.010 0.000 0.961 762 D HN 0.211 nan 8.370 nan 0.000 0.460 763 T N 0.355 114.858 114.554 -0.086 0.000 2.777 763 T HA -0.108 4.171 4.350 -0.119 0.000 0.266 763 T C 1.914 176.526 174.700 -0.146 0.000 1.040 763 T CA 0.911 62.955 62.100 -0.093 0.000 1.141 763 T CB -0.133 68.692 68.868 -0.072 0.000 0.868 763 T HN 0.106 nan 8.240 nan 0.000 0.444 764 M N 0.465 119.900 119.600 -0.275 0.000 2.288 764 M HA -0.051 4.357 4.480 -0.119 0.000 0.266 764 M C 2.180 178.408 176.300 -0.120 0.000 1.072 764 M CA 1.096 56.233 55.300 -0.272 0.000 1.132 764 M CB -0.184 32.111 32.600 -0.507 0.000 1.386 764 M HN 0.116 nan 8.290 nan 0.000 0.432 765 T N 0.172 114.675 114.554 -0.086 0.000 2.684 765 T HA -0.203 4.076 4.350 -0.119 0.000 0.267 765 T C 1.719 176.450 174.700 0.051 0.000 1.036 765 T CA 1.770 63.869 62.100 -0.001 0.000 1.148 765 T CB -0.331 68.529 68.868 -0.012 0.000 0.863 765 T HN 0.334 nan 8.240 nan 0.000 0.436 766 R N 1.280 121.790 120.500 0.016 0.000 2.081 766 R HA -0.060 4.208 4.340 -0.119 0.000 0.235 766 R C 2.246 178.606 176.300 0.100 0.000 1.131 766 R CA 1.697 57.830 56.100 0.056 0.000 0.960 766 R CB -0.409 29.899 30.300 0.012 0.000 0.856 766 R HN 0.512 nan 8.270 nan 0.000 0.436 767 E N -0.253 119.964 120.200 0.028 0.000 2.077 767 E HA -0.166 4.113 4.350 -0.119 0.000 0.193 767 E C 1.986 178.594 176.600 0.013 0.000 0.989 767 E CA 1.426 57.830 56.400 0.006 0.000 0.800 767 E CB -0.128 29.546 29.700 -0.045 0.000 0.746 767 E HN 0.309 nan 8.360 nan 0.000 0.452 768 L N -0.057 121.187 121.223 0.035 0.000 2.056 768 L HA -0.192 4.077 4.340 -0.119 0.000 0.207 768 L C 2.498 179.470 176.870 0.169 0.000 1.078 768 L CA 1.134 55.990 54.840 0.027 0.000 0.749 768 L CB -0.406 41.714 42.059 0.102 0.000 0.901 768 L HN 0.230 nan 8.230 nan 0.000 0.433 769 Y N 1.249 121.643 120.300 0.157 0.000 2.128 769 Y HA -0.317 4.162 4.550 -0.119 0.000 0.284 769 Y C 2.247 178.237 175.900 0.149 0.000 1.154 769 Y CA 1.932 60.153 58.100 0.202 0.000 1.149 769 Y CB -0.208 38.317 38.460 0.108 0.000 0.976 769 Y HN 0.220 nan 8.280 nan 0.000 0.505 770 D N 0.194 120.666 120.400 0.119 0.000 2.182 770 D HA -0.173 4.396 4.640 -0.119 0.000 0.201 770 D C 2.200 178.475 176.300 -0.042 0.000 0.986 770 D CA 1.389 55.396 54.000 0.011 0.000 0.847 770 D CB -0.500 40.339 40.800 0.065 0.000 0.942 770 D HN 0.525 nan 8.370 nan 0.000 0.467 771 A N -0.021 122.761 122.820 -0.063 0.000 1.854 771 A HA -0.075 4.174 4.320 -0.119 0.000 0.214 771 A C 2.135 179.671 177.584 -0.079 0.000 1.192 771 A CA 0.675 52.651 52.037 -0.101 0.000 0.611 771 A CB -1.039 17.836 19.000 -0.209 0.000 0.832 771 A HN 0.158 nan 8.150 nan 0.000 0.442 772 F N -0.090 119.811 119.950 -0.082 0.000 2.065 772 F HA -0.243 4.212 4.527 -0.120 0.000 0.298 772 F C 2.262 177.979 175.800 -0.137 0.000 1.112 772 F CA 1.693 59.634 58.000 -0.098 0.000 1.212 772 F CB -0.256 38.676 39.000 -0.113 0.000 0.975 772 F HN 0.272 nan 8.300 nan 0.000 0.476 773 L N -0.545 120.642 121.223 -0.060 0.000 2.046 773 L HA -0.295 3.974 4.340 -0.119 0.000 0.208 773 L C 2.512 179.365 176.870 -0.028 0.000 1.077 773 L CA 1.872 56.625 54.840 -0.146 0.000 0.747 773 L CB -0.545 41.285 42.059 -0.383 0.000 0.896 773 L HN 0.214 nan 8.230 nan 0.000 0.432 774 H N -0.203 118.824 119.070 -0.072 0.000 2.353 774 H HA -0.243 4.242 4.556 -0.119 0.000 0.300 774 H C 2.213 177.550 175.328 0.015 0.000 1.090 774 H CA 2.181 58.209 56.048 -0.033 0.000 1.327 774 H CB -0.004 29.721 29.762 -0.061 0.000 1.383 774 H HN 0.470 nan 8.280 nan 0.000 0.508 775 E N -0.309 119.873 120.200 -0.030 0.000 2.085 775 E HA -0.260 4.018 4.350 -0.119 0.000 0.194 775 E C 2.316 178.922 176.600 0.009 0.000 0.994 775 E CA 1.057 57.441 56.400 -0.027 0.000 0.801 775 E CB -0.011 29.709 29.700 0.034 0.000 0.743 775 E HN 0.245 nan 8.360 nan 0.000 0.453 776 R N 0.744 121.254 120.500 0.017 0.000 2.075 776 R HA -0.119 4.149 4.340 -0.119 0.000 0.232 776 R C 2.397 178.701 176.300 0.008 0.000 1.126 776 R CA 1.168 57.282 56.100 0.023 0.000 0.963 776 R CB -1.000 29.311 30.300 0.019 0.000 0.858 776 R HN 0.295 nan 8.270 nan 0.000 0.435 777 L N -0.196 121.012 121.223 -0.025 0.000 2.012 777 L HA -0.183 4.085 4.340 -0.119 0.000 0.210 777 L C 1.984 178.854 176.870 -0.001 0.000 1.073 777 L CA 1.969 56.795 54.840 -0.023 0.000 0.748 777 L CB -1.025 41.002 42.059 -0.053 0.000 0.891 777 L HN 0.320 nan 8.230 nan 0.000 0.431 778 Y N -0.302 119.868 120.300 -0.217 0.000 2.114 778 Y HA -0.298 4.181 4.550 -0.117 0.000 0.282 778 Y C 2.278 178.186 175.900 0.013 0.000 1.165 778 Y CA 2.267 60.279 58.100 -0.146 0.000 1.148 778 Y CB -0.332 37.975 38.460 -0.255 0.000 0.972 778 Y HN 0.217 nan 8.280 nan 0.000 0.504 779 L N -0.824 120.436 121.223 0.062 0.000 2.027 779 L HA -0.231 4.037 4.340 -0.119 0.000 0.206 779 L C 2.400 179.254 176.870 -0.026 0.000 1.074 779 L CA 1.510 56.357 54.840 0.011 0.000 0.745 779 L CB -0.590 41.498 42.059 0.049 0.000 0.898 779 L HN 0.220 nan 8.230 nan 0.000 0.433 780 I N -1.345 119.227 120.570 0.003 0.000 2.226 780 I HA -0.352 3.747 4.170 -0.119 0.000 0.245 780 I C 2.559 178.673 176.117 -0.005 0.000 1.100 780 I CA 1.446 62.746 61.300 0.000 0.000 1.374 780 I CB -0.385 37.626 38.000 0.019 0.000 1.057 780 I HN 0.191 nan 8.210 nan 0.000 0.413 781 Y N 1.326 121.555 120.300 -0.119 0.000 2.145 781 Y HA -0.297 4.183 4.550 -0.116 0.000 0.286 781 Y C 2.571 178.366 175.900 -0.174 0.000 1.145 781 Y CA 1.709 59.725 58.100 -0.139 0.000 1.148 781 Y CB -0.286 38.075 38.460 -0.165 0.000 0.981 781 Y HN 0.012 nan 8.280 nan 0.000 0.507 782 M N -0.063 119.381 119.600 -0.259 0.000 2.073 782 M HA -0.303 4.105 4.480 -0.119 0.000 0.258 782 M C 1.774 177.921 176.300 -0.255 0.000 1.070 782 M CA 2.187 57.295 55.300 -0.318 0.000 1.103 782 M CB -0.484 31.965 32.600 -0.252 0.000 1.321 782 M HN 0.227 nan 8.290 nan 0.000 0.405 783 D N -0.373 119.926 120.400 -0.168 0.000 2.123 783 D HA -0.155 4.413 4.640 -0.119 0.000 0.196 783 D C 2.097 178.310 176.300 -0.145 0.000 0.992 783 D CA 1.585 55.512 54.000 -0.122 0.000 0.833 783 D CB -0.354 40.401 40.800 -0.074 0.000 0.954 783 D HN 0.263 nan 8.370 nan 0.000 0.455 784 S N -0.235 115.356 115.700 -0.181 0.000 2.368 784 S HA -0.141 4.258 4.470 -0.119 0.000 0.225 784 S C 1.930 176.397 174.600 -0.221 0.000 1.030 784 S CA 0.808 58.905 58.200 -0.173 0.000 0.999 784 S CB 0.062 63.170 63.200 -0.152 0.000 0.844 784 S HN 0.049 nan 8.310 nan 0.000 0.459 785 R N 1.312 121.593 120.500 -0.365 0.000 2.081 785 R HA 0.058 4.326 4.340 -0.119 0.000 0.235 785 R C 2.580 178.766 176.300 -0.189 0.000 1.131 785 R CA 1.373 57.280 56.100 -0.323 0.000 0.960 785 R CB -1.622 28.405 30.300 -0.455 0.000 0.856 785 R HN 0.545 nan 8.270 nan 0.000 0.436 786 A N 1.343 124.061 122.820 -0.169 0.000 1.908 786 A HA -0.203 4.046 4.320 -0.119 0.000 0.218 786 A C 2.095 179.632 177.584 -0.079 0.000 1.181 786 A CA 1.665 53.638 52.037 -0.106 0.000 0.627 786 A CB -0.389 18.556 19.000 -0.091 0.000 0.818 786 A HN 0.398 nan 8.150 nan 0.000 0.445 787 E N -0.304 119.847 120.200 -0.081 0.000 2.047 787 E HA -0.127 4.152 4.350 -0.119 0.000 0.191 787 E C 1.980 178.552 176.600 -0.047 0.000 0.987 787 E CA 1.192 57.560 56.400 -0.054 0.000 0.799 787 E CB -0.275 29.395 29.700 -0.050 0.000 0.752 787 E HN 0.629 nan 8.360 nan 0.000 0.449 788 L N 0.784 121.968 121.223 -0.064 0.000 2.056 788 L HA -0.179 4.090 4.340 -0.119 0.000 0.207 788 L C 2.491 179.336 176.870 -0.042 0.000 1.078 788 L CA 0.910 55.720 54.840 -0.050 0.000 0.749 788 L CB -0.298 41.723 42.059 -0.063 0.000 0.901 788 L HN 0.013 nan 8.230 nan 0.000 0.433 789 K N 0.606 120.974 120.400 -0.054 0.000 2.032 789 K HA -0.247 4.001 4.320 -0.119 0.000 0.209 789 K C 2.239 178.825 176.600 -0.024 0.000 1.048 789 K CA 1.491 57.753 56.287 -0.042 0.000 0.927 789 K CB -0.185 32.285 32.500 -0.050 0.000 0.712 789 K HN -0.089 nan 8.250 nan 0.000 0.441 790 R N 1.022 121.510 120.500 -0.021 0.000 2.083 790 R HA -0.059 4.209 4.340 -0.119 0.000 0.237 790 R C 1.678 177.986 176.300 0.013 0.000 1.137 790 R CA 2.029 58.127 56.100 -0.004 0.000 0.951 790 R CB -0.979 29.319 30.300 -0.004 0.000 0.851 790 R HN 0.353 nan 8.270 nan 0.000 0.434 791 N N -0.131 118.574 118.700 0.009 0.000 2.084 791 N HA -0.104 4.564 4.740 -0.119 0.000 0.190 791 N C 1.739 177.268 175.510 0.030 0.000 1.030 791 N CA 1.885 54.950 53.050 0.025 0.000 0.849 791 N CB -0.551 37.944 38.487 0.014 0.000 1.012 791 N HN 0.172 nan 8.380 nan 0.000 0.423 792 S N 0.153 115.859 115.700 0.009 0.000 2.370 792 S HA -0.116 4.283 4.470 -0.119 0.000 0.226 792 S C 2.029 176.636 174.600 0.011 0.000 1.033 792 S CA 1.519 59.721 58.200 0.004 0.000 1.011 792 S CB -0.673 62.519 63.200 -0.014 0.000 0.852 792 S HN 0.409 nan 8.310 nan 0.000 0.457 793 T N 2.648 117.207 114.554 0.007 0.000 2.759 793 T HA 0.010 4.288 4.350 -0.119 0.000 0.269 793 T C 1.725 176.432 174.700 0.012 0.000 1.042 793 T CA 1.005 63.104 62.100 -0.001 0.000 1.140 793 T CB -0.396 68.468 68.868 -0.007 0.000 0.864 793 T HN 0.238 nan 8.240 nan 0.000 0.455 794 L N 0.159 121.420 121.223 0.063 0.000 2.044 794 L HA -0.038 4.231 4.340 -0.119 0.000 0.205 794 L C 2.681 179.680 176.870 0.215 0.000 1.075 794 L CA 1.319 56.251 54.840 0.154 0.000 0.747 794 L CB -0.344 41.841 42.059 0.210 0.000 0.903 794 L HN 0.161 nan 8.230 nan 0.000 0.435 795 K N 0.146 120.645 120.400 0.165 0.000 2.032 795 K HA -0.257 3.992 4.320 -0.119 0.000 0.209 795 K C 2.158 178.873 176.600 0.191 0.000 1.048 795 K CA 1.598 58.001 56.287 0.193 0.000 0.927 795 K CB -0.123 32.443 32.500 0.110 0.000 0.712 795 K HN 0.134 nan 8.250 nan 0.000 0.441 796 K N 1.731 122.185 120.400 0.090 0.000 2.032 796 K HA -0.228 4.020 4.320 -0.119 0.000 0.209 796 K C 2.168 178.813 176.600 0.074 0.000 1.048 796 K CA 1.740 58.068 56.287 0.068 0.000 0.927 796 K CB -0.021 32.484 32.500 0.008 0.000 0.712 796 K HN -0.028 nan 8.250 nan 0.000 0.441 797 K N -0.262 120.109 120.400 -0.048 0.000 2.002 797 K HA -0.155 4.094 4.320 -0.119 0.000 0.209 797 K C 1.860 178.318 176.600 -0.236 0.000 1.048 797 K CA 1.862 58.003 56.287 -0.243 0.000 0.930 797 K CB -0.206 31.969 32.500 -0.541 0.000 0.714 797 K HN 0.169 nan 8.250 nan 0.000 0.438 798 F N -0.336 119.700 119.950 0.144 0.000 2.512 798 F HA 0.012 4.548 4.527 0.015 0.000 0.296 798 F C 2.018 177.971 175.800 0.255 0.000 1.110 798 F CA 0.235 58.329 58.000 0.157 0.000 1.446 798 F CB -0.179 38.892 39.000 0.119 0.000 1.092 798 F HN 0.054 nan 8.300 nan 0.000 0.554 799 F N 1.557 121.676 119.950 0.282 0.000 2.134 799 F HA -0.170 4.279 4.527 -0.130 0.000 0.299 799 F C 2.183 178.083 175.800 0.166 0.000 1.097 799 F CA 1.776 59.911 58.000 0.226 0.000 1.264 799 F CB -0.286 38.776 39.000 0.104 0.000 1.001 799 F HN -0.081 nan 8.300 nan 0.000 0.479 800 E N 0.060 120.447 120.200 0.312 0.000 2.106 800 E HA -0.238 4.041 4.350 -0.119 0.000 0.192 800 E C 2.092 178.744 176.600 0.086 0.000 0.984 800 E CA 1.165 57.671 56.400 0.177 0.000 0.806 800 E CB -0.188 29.599 29.700 0.145 0.000 0.750 800 E HN 0.366 nan 8.360 nan 0.000 0.458 801 K N 0.451 120.916 120.400 0.108 0.000 2.063 801 K HA -0.205 4.043 4.320 -0.119 0.000 0.208 801 K C 1.941 178.637 176.600 0.160 0.000 1.048 801 K CA 1.395 57.750 56.287 0.114 0.000 0.928 801 K CB -0.141 32.447 32.500 0.146 0.000 0.713 801 K HN 0.169 nan 8.250 nan 0.000 0.442 802 W N 2.209 123.474 121.300 -0.060 0.000 2.354 802 W HA -0.180 4.403 4.660 -0.129 0.000 0.315 802 W C 1.957 178.364 176.519 -0.187 0.000 1.206 802 W CA 1.503 58.771 57.345 -0.128 0.000 1.290 802 W CB -0.900 28.443 29.460 -0.196 0.000 1.152 802 W HN 0.271 nan 8.180 nan 0.000 0.489 803 Q N -0.159 119.574 119.800 -0.112 0.000 2.181 803 Q HA -0.154 4.114 4.340 -0.119 0.000 0.205 803 Q C 1.874 177.849 176.000 -0.042 0.000 0.980 803 Q CA 1.878 57.549 55.803 -0.220 0.000 0.862 803 Q CB -0.330 28.218 28.738 -0.317 0.000 0.905 803 Q HN 0.222 nan 8.270 nan 0.000 0.429 804 A N -0.238 122.590 122.820 0.014 0.000 2.251 804 A HA 0.149 4.398 4.320 -0.119 0.000 0.209 804 A C 0.788 178.399 177.584 0.044 0.000 1.187 804 A CA -0.069 51.984 52.037 0.028 0.000 0.823 804 A CB 0.280 19.298 19.000 0.030 0.000 0.846 804 A HN 0.166 nan 8.150 nan 0.000 0.486 805 S N 0.000 115.745 115.700 0.076 0.000 2.498 805 S HA 0.000 4.399 4.470 -0.119 0.000 0.327 805 S CA 0.000 58.243 58.200 0.072 0.000 1.107 805 S CB 0.000 63.257 63.200 0.095 0.000 0.593 805 S HN 0.000 nan 8.310 nan 0.000 0.517