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 2x7r_1_E DATA FIRST_RESID 624 DATA SEQUENCE DDDDKMEWDR EINNYTSLIH SLIEESQNQQ EKNEQELLEL DKWASLWNWF DATA SEQUENCE NITN 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 624 D HA 0.000 nan 4.640 nan 0.000 0.175 624 D C 0.000 176.306 176.300 0.010 0.000 2.045 624 D CA 0.000 54.006 54.000 0.010 0.000 0.868 624 D CB 0.000 40.804 40.800 0.007 0.000 0.688 625 D N 0.196 120.603 120.400 0.011 0.000 2.340 625 D HA -0.010 4.631 4.640 0.001 0.000 0.220 625 D C 1.111 177.427 176.300 0.028 0.000 1.039 625 D CA 0.141 54.149 54.000 0.013 0.000 0.866 625 D CB 0.370 41.176 40.800 0.010 0.000 0.913 625 D HN 0.335 nan 8.370 nan 0.000 0.523 626 D N 1.144 121.561 120.400 0.029 0.000 2.242 626 D HA -0.197 4.444 4.640 0.001 0.000 0.190 626 D C 1.341 177.674 176.300 0.056 0.000 1.012 626 D CA 1.236 55.259 54.000 0.039 0.000 0.875 626 D CB 0.019 40.838 40.800 0.032 0.000 0.922 626 D HN 0.234 nan 8.370 nan 0.000 0.448 627 D N -0.531 119.900 120.400 0.051 0.000 2.269 627 D HA -0.079 4.562 4.640 0.001 0.000 0.208 627 D C 1.901 178.264 176.300 0.104 0.000 0.963 627 D CA 0.564 54.606 54.000 0.070 0.000 0.864 627 D CB 0.094 40.919 40.800 0.041 0.000 0.936 627 D HN 0.155 nan 8.370 nan 0.000 0.505 628 K N 0.800 121.247 120.400 0.079 0.000 2.076 628 K HA 0.041 4.362 4.320 0.001 0.000 0.204 628 K C 2.201 178.931 176.600 0.216 0.000 1.051 628 K CA 0.443 56.796 56.287 0.110 0.000 0.949 628 K CB -0.386 32.132 32.500 0.030 0.000 0.726 628 K HN 0.350 nan 8.250 nan 0.000 0.443 629 M N -0.290 119.397 119.600 0.145 0.000 2.319 629 M HA 0.024 4.505 4.480 0.001 0.000 0.265 629 M C 1.771 178.151 176.300 0.134 0.000 1.068 629 M CA 1.561 56.942 55.300 0.136 0.000 1.118 629 M CB -0.297 32.353 32.600 0.084 0.000 1.395 629 M HN -0.191 nan 8.290 nan 0.000 0.435 630 E N 0.772 121.053 120.200 0.136 0.000 2.051 630 E HA -0.192 4.159 4.350 0.001 0.000 0.192 630 E C 1.649 178.345 176.600 0.160 0.000 0.991 630 E CA 2.011 58.483 56.400 0.120 0.000 0.799 630 E CB -0.625 29.140 29.700 0.107 0.000 0.748 630 E HN 0.673 nan 8.360 nan 0.000 0.449 631 W N 1.709 123.026 121.300 0.028 0.000 2.315 631 W HA -0.247 4.413 4.660 0.001 0.000 0.323 631 W C 1.653 178.195 176.519 0.039 0.000 1.233 631 W CA 2.419 59.784 57.345 0.032 0.000 1.267 631 W CB -0.565 28.908 29.460 0.022 0.000 1.160 631 W HN 0.094 nan 8.180 nan 0.000 0.474 632 D N -0.398 120.136 120.400 0.223 0.000 2.149 632 D HA -0.239 4.402 4.640 0.001 0.000 0.194 632 D C 2.175 178.409 176.300 -0.109 0.000 1.001 632 D CA 1.979 55.983 54.000 0.006 0.000 0.849 632 D CB -0.549 40.335 40.800 0.139 0.000 0.939 632 D HN 0.326 nan 8.370 nan 0.000 0.449 633 R N 0.302 120.781 120.500 -0.035 0.000 2.073 633 R HA 0.000 4.341 4.340 0.001 0.000 0.229 633 R C 2.210 178.469 176.300 -0.069 0.000 1.120 633 R CA 0.720 56.797 56.100 -0.038 0.000 0.967 633 R CB -0.092 30.208 30.300 -0.000 0.000 0.862 633 R HN 0.252 nan 8.270 nan 0.000 0.436 634 E N 0.484 120.641 120.200 -0.073 0.000 2.204 634 E HA -0.127 4.224 4.350 0.001 0.000 0.194 634 E C 1.973 178.542 176.600 -0.052 0.000 0.989 634 E CA 0.577 56.969 56.400 -0.012 0.000 0.824 634 E CB 0.162 29.883 29.700 0.034 0.000 0.756 634 E HN 0.214 nan 8.360 nan 0.000 0.477 635 I N 1.882 122.259 120.570 -0.321 0.000 2.113 635 I HA -0.272 3.899 4.170 0.001 0.000 0.238 635 I C 1.986 178.021 176.117 -0.136 0.000 1.070 635 I CA 1.161 62.252 61.300 -0.347 0.000 1.332 635 I CB -1.140 36.462 38.000 -0.664 0.000 1.044 635 I HN 0.098 nan 8.210 nan 0.000 0.402 636 N N 1.450 120.075 118.700 -0.125 0.000 2.094 636 N HA -0.206 4.535 4.740 0.001 0.000 0.191 636 N C 1.513 176.991 175.510 -0.053 0.000 1.023 636 N CA 1.442 54.456 53.050 -0.062 0.000 0.857 636 N CB -0.718 37.736 38.487 -0.054 0.000 1.013 636 N HN 0.478 nan 8.380 nan 0.000 0.426 637 N N -0.393 118.256 118.700 -0.084 0.000 2.011 637 N HA -0.217 4.524 4.740 0.001 0.000 0.199 637 N C 1.390 176.766 175.510 -0.222 0.000 1.047 637 N CA 1.481 54.421 53.050 -0.183 0.000 0.863 637 N CB -0.339 37.987 38.487 -0.268 0.000 1.056 637 N HN 0.328 nan 8.380 nan 0.000 0.427 638 Y N 0.785 121.040 120.300 -0.075 0.000 2.439 638 Y HA -0.034 4.517 4.550 0.001 0.000 0.292 638 Y C 2.637 178.500 175.900 -0.062 0.000 1.130 638 Y CA 0.767 58.826 58.100 -0.068 0.000 1.254 638 Y CB -0.252 38.158 38.460 -0.083 0.000 1.000 638 Y HN 0.082 nan 8.280 nan 0.000 0.554 639 T N -1.226 113.368 114.554 0.066 0.000 2.857 639 T HA -0.147 4.204 4.350 0.001 0.000 0.266 639 T C 2.139 176.918 174.700 0.132 0.000 1.048 639 T CA 1.515 63.656 62.100 0.068 0.000 1.139 639 T CB -0.283 68.646 68.868 0.102 0.000 0.874 639 T HN 0.269 nan 8.240 nan 0.000 0.455 640 S N 1.736 117.483 115.700 0.079 0.000 2.359 640 S HA -0.080 4.390 4.470 0.001 0.000 0.224 640 S C 1.959 176.579 174.600 0.034 0.000 1.035 640 S CA 0.896 59.133 58.200 0.062 0.000 1.018 640 S CB -0.578 62.615 63.200 -0.011 0.000 0.876 640 S HN 0.298 nan 8.310 nan 0.000 0.448 641 L N 1.883 123.090 121.223 -0.027 0.000 2.042 641 L HA -0.009 4.332 4.340 0.001 0.000 0.210 641 L C 1.906 178.774 176.870 -0.005 0.000 1.076 641 L CA 1.617 56.438 54.840 -0.033 0.000 0.749 641 L CB -0.600 41.416 42.059 -0.071 0.000 0.893 641 L HN 0.300 nan 8.230 nan 0.000 0.432 642 I N -1.312 119.247 120.570 -0.019 0.000 2.353 642 I HA -0.250 3.921 4.170 0.001 0.000 0.248 642 I C 2.362 178.412 176.117 -0.112 0.000 1.119 642 I CA 0.789 62.042 61.300 -0.079 0.000 1.417 642 I CB -0.553 37.356 38.000 -0.151 0.000 1.078 642 I HN 0.362 nan 8.210 nan 0.000 0.421 643 H N 0.226 119.296 119.070 -0.001 0.000 2.423 643 H HA -0.061 4.496 4.556 0.001 0.000 0.297 643 H C 2.532 177.857 175.328 -0.006 0.000 1.075 643 H CA 1.445 57.491 56.048 -0.004 0.000 1.342 643 H CB 0.040 29.797 29.762 -0.008 0.000 1.395 643 H HN 0.272 nan 8.280 nan 0.000 0.530 644 S N 0.707 116.466 115.700 0.098 0.000 2.338 644 S HA -0.074 4.397 4.470 0.001 0.000 0.218 644 S C 2.517 177.134 174.600 0.028 0.000 1.032 644 S CA 0.543 58.773 58.200 0.049 0.000 0.999 644 S CB -0.465 62.750 63.200 0.025 0.000 0.905 644 S HN 0.219 nan 8.310 nan 0.000 0.439 645 L N 1.204 122.435 121.223 0.013 0.000 2.089 645 L HA -0.191 4.150 4.340 0.001 0.000 0.213 645 L C 2.266 179.139 176.870 0.006 0.000 1.079 645 L CA 1.269 56.112 54.840 0.005 0.000 0.758 645 L CB -0.662 41.396 42.059 -0.002 0.000 0.891 645 L HN 0.314 nan 8.230 nan 0.000 0.433 646 I N -0.530 120.042 120.570 0.004 0.000 2.252 646 I HA -0.272 3.899 4.170 0.001 0.000 0.245 646 I C 2.601 178.733 176.117 0.026 0.000 1.102 646 I CA 1.254 62.560 61.300 0.009 0.000 1.385 646 I CB -0.192 37.809 38.000 0.002 0.000 1.064 646 I HN 0.268 nan 8.210 nan 0.000 0.414 647 E N 1.312 121.536 120.200 0.040 0.000 2.110 647 E HA -0.284 4.067 4.350 0.001 0.000 0.193 647 E C 2.020 178.633 176.600 0.022 0.000 0.988 647 E CA 1.524 57.945 56.400 0.035 0.000 0.804 647 E CB -0.060 29.663 29.700 0.038 0.000 0.745 647 E HN 0.395 nan 8.360 nan 0.000 0.458 648 E N -0.728 119.483 120.200 0.018 0.000 2.106 648 E HA -0.106 4.245 4.350 0.001 0.000 0.192 648 E C 1.783 178.389 176.600 0.011 0.000 0.984 648 E CA 1.167 57.575 56.400 0.013 0.000 0.806 648 E CB 0.030 29.736 29.700 0.010 0.000 0.750 648 E HN 0.212 nan 8.360 nan 0.000 0.458 649 S N 0.514 116.221 115.700 0.011 0.000 2.428 649 S HA -0.121 4.349 4.470 0.001 0.000 0.230 649 S C 1.791 176.398 174.600 0.011 0.000 1.014 649 S CA 0.607 58.812 58.200 0.009 0.000 0.957 649 S CB -0.071 63.133 63.200 0.006 0.000 0.784 649 S HN 0.288 nan 8.310 nan 0.000 0.499 650 Q N 1.235 121.044 119.800 0.014 0.000 2.050 650 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 650 Q C 1.768 177.776 176.000 0.014 0.000 0.980 650 Q CA 1.189 57.002 55.803 0.015 0.000 0.840 650 Q CB -0.210 28.540 28.738 0.019 0.000 0.898 650 Q HN 0.431 nan 8.270 nan 0.000 0.424 651 N N 0.493 119.201 118.700 0.014 0.000 2.120 651 N HA -0.189 4.552 4.740 0.001 0.000 0.188 651 N C 1.676 177.194 175.510 0.013 0.000 1.024 651 N CA 1.135 54.192 53.050 0.013 0.000 0.852 651 N CB -0.278 38.216 38.487 0.012 0.000 1.003 651 N HN 0.160 nan 8.380 nan 0.000 0.424 652 Q N 0.897 120.704 119.800 0.012 0.000 2.119 652 Q HA -0.126 4.215 4.340 0.001 0.000 0.201 652 Q C 1.957 177.964 176.000 0.013 0.000 0.972 652 Q CA 1.390 57.200 55.803 0.012 0.000 0.847 652 Q CB -0.263 28.481 28.738 0.010 0.000 0.903 652 Q HN 0.287 nan 8.270 nan 0.000 0.433 653 Q N 0.502 120.309 119.800 0.012 0.000 2.050 653 Q HA -0.178 4.163 4.340 0.001 0.000 0.202 653 Q C 1.619 177.627 176.000 0.014 0.000 0.980 653 Q CA 2.224 58.035 55.803 0.012 0.000 0.840 653 Q CB -0.108 28.637 28.738 0.011 0.000 0.898 653 Q HN 0.575 nan 8.270 nan 0.000 0.424 654 E N 0.193 120.402 120.200 0.014 0.000 2.085 654 E HA -0.232 4.119 4.350 0.001 0.000 0.194 654 E C 1.950 178.561 176.600 0.018 0.000 0.994 654 E CA 1.295 57.705 56.400 0.015 0.000 0.801 654 E CB -0.218 29.491 29.700 0.015 0.000 0.743 654 E HN 0.285 nan 8.360 nan 0.000 0.453 655 K N 0.776 121.187 120.400 0.018 0.000 2.002 655 K HA -0.180 4.141 4.320 0.001 0.000 0.209 655 K C 1.902 178.516 176.600 0.023 0.000 1.048 655 K CA 1.438 57.737 56.287 0.021 0.000 0.930 655 K CB -0.001 32.510 32.500 0.019 0.000 0.714 655 K HN 0.003 nan 8.250 nan 0.000 0.438 656 N N 1.295 120.007 118.700 0.020 0.000 2.104 656 N HA -0.174 4.567 4.740 0.001 0.000 0.190 656 N C 1.570 177.093 175.510 0.023 0.000 1.024 656 N CA 1.410 54.472 53.050 0.021 0.000 0.853 656 N CB -0.232 38.265 38.487 0.017 0.000 1.008 656 N HN 0.354 nan 8.380 nan 0.000 0.424 657 E N 0.717 120.930 120.200 0.021 0.000 2.051 657 E HA -0.185 4.166 4.350 0.001 0.000 0.192 657 E C 2.012 178.627 176.600 0.026 0.000 0.991 657 E CA 1.039 57.451 56.400 0.020 0.000 0.799 657 E CB -0.114 29.595 29.700 0.017 0.000 0.748 657 E HN 0.482 nan 8.360 nan 0.000 0.449 658 Q N 0.550 120.367 119.800 0.028 0.000 2.050 658 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 658 Q C 2.133 178.163 176.000 0.050 0.000 0.980 658 Q CA 1.212 57.036 55.803 0.036 0.000 0.840 658 Q CB -0.065 28.694 28.738 0.036 0.000 0.898 658 Q HN 0.320 nan 8.270 nan 0.000 0.424 659 E N 0.591 120.821 120.200 0.050 0.000 2.051 659 E HA -0.209 4.142 4.350 0.001 0.000 0.192 659 E C 2.077 178.717 176.600 0.068 0.000 0.991 659 E CA 0.949 57.387 56.400 0.063 0.000 0.799 659 E CB -0.168 29.562 29.700 0.050 0.000 0.748 659 E HN 0.177 nan 8.360 nan 0.000 0.449 660 L N 1.182 122.434 121.223 0.049 0.000 2.043 660 L HA -0.224 4.117 4.340 0.001 0.000 0.212 660 L C 2.095 178.993 176.870 0.046 0.000 1.075 660 L CA 1.623 56.490 54.840 0.045 0.000 0.752 660 L CB -0.283 41.795 42.059 0.030 0.000 0.891 660 L HN 0.103 nan 8.230 nan 0.000 0.432 661 L N -0.935 120.311 121.223 0.038 0.000 2.056 661 L HA -0.159 4.181 4.340 0.001 0.000 0.207 661 L C 2.583 179.466 176.870 0.022 0.000 1.078 661 L CA 1.275 56.127 54.840 0.020 0.000 0.749 661 L CB -0.613 41.451 42.059 0.009 0.000 0.901 661 L HN 0.286 nan 8.230 nan 0.000 0.433 662 E N 0.638 120.882 120.200 0.074 0.000 2.077 662 E HA -0.244 4.107 4.350 0.001 0.000 0.193 662 E C 2.034 178.782 176.600 0.247 0.000 0.989 662 E CA 1.136 57.631 56.400 0.159 0.000 0.800 662 E CB -0.236 29.611 29.700 0.246 0.000 0.746 662 E HN 0.237 nan 8.360 nan 0.000 0.452 663 L N 0.710 122.049 121.223 0.195 0.000 2.083 663 L HA -0.161 4.180 4.340 0.001 0.000 0.209 663 L C 1.385 178.350 176.870 0.159 0.000 1.083 663 L CA 1.978 56.936 54.840 0.198 0.000 0.752 663 L CB -0.289 41.843 42.059 0.123 0.000 0.899 663 L HN 0.099 nan 8.230 nan 0.000 0.433 664 D N -1.030 119.420 120.400 0.083 0.000 2.277 664 D HA -0.130 4.511 4.640 0.001 0.000 0.208 664 D C 1.989 178.291 176.300 0.003 0.000 0.962 664 D CA 0.490 54.520 54.000 0.050 0.000 0.865 664 D CB 0.186 41.000 40.800 0.024 0.000 0.939 664 D HN 0.181 nan 8.370 nan 0.000 0.510 665 K N 0.194 120.535 120.400 -0.098 0.000 2.031 665 K HA -0.094 4.227 4.320 0.001 0.000 0.205 665 K C 1.719 178.114 176.600 -0.342 0.000 1.049 665 K CA 1.050 57.139 56.287 -0.330 0.000 0.939 665 K CB -0.504 31.620 32.500 -0.626 0.000 0.717 665 K HN 0.193 nan 8.250 nan 0.000 0.438 666 W N -0.061 121.313 121.300 0.123 0.000 2.640 666 W HA 0.238 4.899 4.660 0.002 0.000 0.268 666 W C 2.053 178.750 176.519 0.297 0.000 1.263 666 W CA 0.356 57.795 57.345 0.157 0.000 1.344 666 W CB -0.109 29.424 29.460 0.121 0.000 1.093 666 W HN 0.096 nan 8.180 nan 0.000 0.603 667 A N 0.484 123.572 122.820 0.446 0.000 1.968 667 A HA -0.175 4.146 4.320 0.001 0.000 0.217 667 A C 2.055 179.898 177.584 0.432 0.000 1.169 667 A CA 1.947 54.231 52.037 0.412 0.000 0.638 667 A CB -1.081 18.029 19.000 0.184 0.000 0.812 667 A HN 0.224 nan 8.150 nan 0.000 0.446 668 S N 0.157 116.032 115.700 0.293 0.000 2.406 668 S HA 0.036 4.507 4.470 0.001 0.000 0.228 668 S C 1.058 175.879 174.600 0.369 0.000 1.020 668 S CA 0.607 58.958 58.200 0.250 0.000 0.965 668 S CB -0.685 62.594 63.200 0.131 0.000 0.798 668 S HN 0.397 nan 8.310 nan 0.000 0.488 669 L N 0.707 122.176 121.223 0.409 0.000 2.858 669 L HA 0.186 4.527 4.340 0.001 0.000 0.243 669 L C 0.022 177.130 176.870 0.398 0.000 1.416 669 L CA -0.094 55.054 54.840 0.512 0.000 1.182 669 L CB -1.017 41.208 42.059 0.277 0.000 1.564 669 L HN 0.428 nan 8.230 nan 0.000 0.436 670 W N -1.560 119.957 121.300 0.362 0.000 2.324 670 W HA 0.164 4.824 4.660 0.001 0.000 0.316 670 W C 1.665 178.301 176.519 0.195 0.000 0.927 670 W CA -0.440 57.087 57.345 0.302 0.000 1.438 670 W CB 0.124 29.699 29.460 0.191 0.000 1.085 670 W HN 0.209 nan 8.180 nan 0.000 0.532 671 N N 0.424 119.286 118.700 0.270 0.000 2.036 671 N HA -0.220 4.520 4.740 0.001 0.000 0.195 671 N C 1.154 176.620 175.510 -0.075 0.000 1.037 671 N CA 2.222 55.252 53.050 -0.033 0.000 0.855 671 N CB -0.912 37.381 38.487 -0.323 0.000 1.033 671 N HN 0.146 nan 8.380 nan 0.000 0.423 672 W N 0.737 122.085 121.300 0.080 0.000 2.233 672 W HA 0.007 4.667 4.660 0.001 0.000 0.321 672 W C 2.238 178.769 176.519 0.020 0.000 1.187 672 W CA 0.400 57.754 57.345 0.015 0.000 1.172 672 W CB -1.404 28.041 29.460 -0.024 0.000 1.186 672 W HN -0.051 nan 8.180 nan 0.000 0.456 673 F N 1.529 121.550 119.950 0.117 0.000 2.147 673 F HA -0.365 4.163 4.527 0.001 0.000 0.301 673 F C 2.466 178.345 175.800 0.131 0.000 1.084 673 F CA 2.639 60.600 58.000 -0.066 0.000 1.268 673 F CB -1.015 37.585 39.000 -0.668 0.000 1.009 673 F HN 0.090 nan 8.300 nan 0.000 0.486 674 N N 0.073 119.072 118.700 0.498 0.000 2.258 674 N HA -0.028 4.713 4.740 0.001 0.000 0.183 674 N C 1.222 176.853 175.510 0.202 0.000 1.029 674 N CA 1.010 54.297 53.050 0.395 0.000 0.857 674 N CB -0.779 37.944 38.487 0.395 0.000 1.008 674 N HN 0.022 nan 8.380 nan 0.000 0.433 675 I N 2.020 122.672 120.570 0.136 0.000 3.492 675 I HA 0.033 4.204 4.170 0.001 0.000 0.305 675 I C 1.272 177.402 176.117 0.022 0.000 1.256 675 I CA -0.209 61.114 61.300 0.038 0.000 1.244 675 I CB -1.794 36.182 38.000 -0.041 0.000 1.001 675 I HN 0.244 nan 8.210 nan 0.000 0.536 676 T N 2.173 116.765 114.554 0.064 0.000 2.946 676 T HA 0.182 4.533 4.350 0.001 0.000 0.311 676 T C 0.328 175.044 174.700 0.026 0.000 1.063 676 T CA 0.197 62.312 62.100 0.026 0.000 1.139 676 T CB 0.051 68.923 68.868 0.008 0.000 0.994 676 T HN 0.735 nan 8.240 nan 0.000 0.547 677 N N 0.000 118.705 118.700 0.008 0.000 1.763 677 N HA 0.000 4.741 4.740 0.001 0.000 0.220 677 N CA 0.000 53.054 53.050 0.007 0.000 0.885 677 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 677 N HN 0.000 nan 8.380 nan 0.000 0.667