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 2hv8_1_D DATA FIRST_RESID 703 DATA SEQUENCE AFSESLAAEI SSVSRDELME AIQKQEEINF RLQDYIDRII VAIMETNPSI DATA SEQUENCE LEVK 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 703 A HA 0.000 nan 4.320 nan 0.000 0.244 703 A C 0.000 177.640 177.584 0.094 0.000 1.274 703 A CA 0.000 52.081 52.037 0.073 0.000 0.836 703 A CB 0.000 19.039 19.000 0.065 0.000 0.831 704 F N 1.802 121.752 119.950 0.000 0.000 2.095 704 F HA -0.157 4.388 4.527 0.030 0.000 0.298 704 F C 2.602 178.402 175.800 0.000 0.000 1.104 704 F CA 3.483 61.483 58.000 0.000 0.000 1.232 704 F CB -0.181 38.819 39.000 0.000 0.000 0.987 704 F HN 0.698 nan 8.300 nan 0.000 0.475 705 S N 0.143 115.779 115.700 -0.105 0.000 2.399 705 S HA -0.157 4.331 4.470 0.030 0.000 0.231 705 S C 2.047 176.533 174.600 -0.190 0.000 1.022 705 S CA 1.271 59.351 58.200 -0.200 0.000 0.983 705 S CB -1.321 61.870 63.200 -0.016 0.000 0.803 705 S HN 0.600 nan 8.310 nan 0.000 0.480 706 E N 1.539 121.669 120.200 -0.115 0.000 2.072 706 E HA 0.089 4.457 4.350 0.030 0.000 0.190 706 E C 2.364 178.894 176.600 -0.116 0.000 0.982 706 E CA 1.597 57.944 56.400 -0.088 0.000 0.803 706 E CB -1.628 28.048 29.700 -0.041 0.000 0.755 706 E HN 0.896 nan 8.360 nan 0.000 0.453 707 S N -0.001 115.614 115.700 -0.142 0.000 2.402 707 S HA 0.162 4.650 4.470 0.030 0.000 0.229 707 S C 2.153 176.631 174.600 -0.205 0.000 1.021 707 S CA 1.510 59.629 58.200 -0.135 0.000 0.974 707 S CB -0.287 62.862 63.200 -0.084 0.000 0.800 707 S HN 0.373 nan 8.310 nan 0.000 0.484 708 L N 1.093 122.090 121.223 -0.376 0.000 2.072 708 L HA 0.191 4.549 4.340 0.030 0.000 0.205 708 L C 2.670 179.416 176.870 -0.207 0.000 1.079 708 L CA 1.751 56.367 54.840 -0.375 0.000 0.752 708 L CB -0.795 40.875 42.059 -0.648 0.000 0.906 708 L HN 0.297 nan 8.230 nan 0.000 0.436 709 A N -0.244 122.470 122.820 -0.177 0.000 1.908 709 A HA -0.154 4.183 4.320 0.030 0.000 0.218 709 A C 2.409 179.947 177.584 -0.078 0.000 1.181 709 A CA 1.789 53.762 52.037 -0.107 0.000 0.627 709 A CB -1.206 17.743 19.000 -0.086 0.000 0.818 709 A HN 0.567 nan 8.150 nan 0.000 0.445 710 A N -0.841 121.932 122.820 -0.077 0.000 2.121 710 A HA -0.058 4.280 4.320 0.030 0.000 0.218 710 A C 1.639 179.194 177.584 -0.048 0.000 1.154 710 A CA 1.488 53.493 52.037 -0.054 0.000 0.679 710 A CB -0.207 18.765 19.000 -0.048 0.000 0.795 710 A HN 0.430 nan 8.150 nan 0.000 0.458 711 E N -0.753 119.411 120.200 -0.060 0.000 2.474 711 E HA 0.222 4.590 4.350 0.030 0.000 0.195 711 E C -0.300 176.276 176.600 -0.039 0.000 1.039 711 E CA 0.112 56.484 56.400 -0.046 0.000 0.881 711 E CB 0.199 29.869 29.700 -0.049 0.000 0.970 711 E HN 0.637 nan 8.360 nan 0.000 0.486 712 I N 1.522 122.066 120.570 -0.044 0.000 2.328 712 I HA 0.206 4.393 4.170 0.030 0.000 0.287 712 I C 0.690 176.791 176.117 -0.026 0.000 1.012 712 I CA -0.427 60.853 61.300 -0.034 0.000 1.195 712 I CB 1.254 39.230 38.000 -0.039 0.000 1.350 712 I HN -0.135 nan 8.210 nan 0.000 0.464 713 S N 3.675 119.363 115.700 -0.019 0.000 2.592 713 S HA 0.524 5.012 4.470 0.030 0.000 0.271 713 S C 1.424 176.015 174.600 -0.013 0.000 1.326 713 S CA 0.113 58.304 58.200 -0.015 0.000 1.024 713 S CB 0.730 63.924 63.200 -0.011 0.000 0.921 713 S HN 0.838 nan 8.310 nan 0.000 0.527 714 S N 1.035 116.728 115.700 -0.012 0.000 2.423 714 S HA 0.293 4.781 4.470 0.030 0.000 0.231 714 S C 0.828 175.424 174.600 -0.008 0.000 1.014 714 S CA 1.189 59.383 58.200 -0.010 0.000 0.965 714 S CB -0.442 62.752 63.200 -0.009 0.000 0.785 714 S HN 0.711 nan 8.310 nan 0.000 0.495 715 V N 1.814 121.723 119.914 -0.008 0.000 2.567 715 V HA 0.641 4.779 4.120 0.030 0.000 0.289 715 V C 0.886 176.976 176.094 -0.006 0.000 1.049 715 V CA -0.728 61.568 62.300 -0.006 0.000 0.969 715 V CB 0.660 32.480 31.823 -0.006 0.000 0.995 715 V HN 0.499 nan 8.190 nan 0.000 0.471 716 S N 3.331 119.028 115.700 -0.005 0.000 2.560 716 S HA 0.173 4.661 4.470 0.030 0.000 0.284 716 S C 1.222 175.819 174.600 -0.004 0.000 1.327 716 S CA -0.150 58.047 58.200 -0.005 0.000 1.055 716 S CB 0.034 63.231 63.200 -0.004 0.000 0.868 716 S HN 0.709 nan 8.310 nan 0.000 0.506 717 R N 1.538 122.035 120.500 -0.004 0.000 2.152 717 R HA -0.120 4.238 4.340 0.030 0.000 0.232 717 R C 2.217 178.514 176.300 -0.004 0.000 1.117 717 R CA 1.635 57.733 56.100 -0.004 0.000 0.981 717 R CB -0.874 29.424 30.300 -0.003 0.000 0.870 717 R HN 0.934 nan 8.270 nan 0.000 0.451 718 D N 0.470 120.868 120.400 -0.004 0.000 2.117 718 D HA -0.176 4.482 4.640 0.030 0.000 0.197 718 D C 2.007 178.304 176.300 -0.005 0.000 0.987 718 D CA 1.698 55.696 54.000 -0.004 0.000 0.829 718 D CB -0.377 40.421 40.800 -0.004 0.000 0.961 718 D HN 0.544 nan 8.370 nan 0.000 0.460 719 E N -0.008 120.189 120.200 -0.004 0.000 2.107 719 E HA 0.121 4.489 4.350 0.030 0.000 0.191 719 E C 2.204 178.801 176.600 -0.004 0.000 0.982 719 E CA 0.836 57.234 56.400 -0.004 0.000 0.809 719 E CB -0.684 29.014 29.700 -0.004 0.000 0.756 719 E HN 0.644 nan 8.360 nan 0.000 0.459 720 L N -0.688 120.532 121.223 -0.004 0.000 2.083 720 L HA -0.160 4.197 4.340 0.030 0.000 0.209 720 L C 3.397 180.265 176.870 -0.003 0.000 1.083 720 L CA 2.124 56.962 54.840 -0.003 0.000 0.752 720 L CB -0.637 41.420 42.059 -0.004 0.000 0.899 720 L HN 0.537 nan 8.230 nan 0.000 0.433 721 M N -0.031 119.566 119.600 -0.004 0.000 2.132 721 M HA -0.107 4.391 4.480 0.030 0.000 0.263 721 M C 2.527 178.823 176.300 -0.008 0.000 1.065 721 M CA 2.530 57.826 55.300 -0.006 0.000 1.122 721 M CB -2.026 30.570 32.600 -0.007 0.000 1.365 721 M HN 0.423 nan 8.290 nan 0.000 0.411 722 E N 0.352 120.548 120.200 -0.007 0.000 2.110 722 E HA 0.130 4.498 4.350 0.030 0.000 0.193 722 E C 2.359 178.956 176.600 -0.006 0.000 0.988 722 E CA 2.261 58.656 56.400 -0.008 0.000 0.804 722 E CB -1.281 28.415 29.700 -0.007 0.000 0.745 722 E HN 1.162 nan 8.360 nan 0.000 0.458 723 A N 0.389 123.207 122.820 -0.004 0.000 1.969 723 A HA 0.036 4.374 4.320 0.030 0.000 0.218 723 A C 2.329 179.913 177.584 0.002 0.000 1.169 723 A CA 1.432 53.468 52.037 -0.001 0.000 0.635 723 A CB -0.206 18.794 19.000 -0.000 0.000 0.810 723 A HN 0.457 nan 8.150 nan 0.000 0.445 724 I N -0.200 120.371 120.570 0.000 0.000 2.179 724 I HA -0.260 3.928 4.170 0.030 0.000 0.242 724 I C 3.224 179.341 176.117 -0.000 0.000 1.088 724 I CA 1.890 63.192 61.300 0.003 0.000 1.357 724 I CB -1.747 36.254 38.000 0.001 0.000 1.051 724 I HN 0.578 nan 8.210 nan 0.000 0.409 725 Q N 1.165 120.959 119.800 -0.011 0.000 2.084 725 Q HA -0.235 4.123 4.340 0.030 0.000 0.202 725 Q C 2.541 178.532 176.000 -0.016 0.000 0.978 725 Q CA 2.629 58.418 55.803 -0.023 0.000 0.844 725 Q CB -1.282 27.439 28.738 -0.029 0.000 0.898 725 Q HN 0.650 nan 8.270 nan 0.000 0.426 726 K N 0.436 120.832 120.400 -0.006 0.000 2.057 726 K HA -0.164 4.174 4.320 0.030 0.000 0.207 726 K C 2.143 178.751 176.600 0.013 0.000 1.049 726 K CA 1.677 57.965 56.287 0.000 0.000 0.931 726 K CB -0.586 31.913 32.500 -0.000 0.000 0.714 726 K HN 0.631 nan 8.250 nan 0.000 0.440 727 Q N -0.434 119.377 119.800 0.018 0.000 2.123 727 Q HA -0.112 4.246 4.340 0.030 0.000 0.199 727 Q C 2.098 178.136 176.000 0.064 0.000 0.966 727 Q CA 1.644 57.467 55.803 0.033 0.000 0.845 727 Q CB -0.000 28.755 28.738 0.028 0.000 0.907 727 Q HN 0.856 nan 8.270 nan 0.000 0.439 728 E N 0.879 121.116 120.200 0.061 0.000 2.072 728 E HA -0.196 4.172 4.350 0.030 0.000 0.191 728 E C 1.879 178.560 176.600 0.135 0.000 0.985 728 E CA 0.866 57.333 56.400 0.112 0.000 0.801 728 E CB 0.110 29.824 29.700 0.024 0.000 0.750 728 E HN 0.351 nan 8.360 nan 0.000 0.452 729 E N 0.409 120.633 120.200 0.039 0.000 2.058 729 E HA -0.218 4.150 4.350 0.030 0.000 0.194 729 E C 2.129 178.792 176.600 0.105 0.000 0.997 729 E CA 1.499 57.923 56.400 0.040 0.000 0.801 729 E CB -0.123 29.578 29.700 0.002 0.000 0.746 729 E HN 0.355 nan 8.360 nan 0.000 0.450 730 I N 1.665 122.282 120.570 0.079 0.000 2.179 730 I HA -0.297 3.890 4.170 0.030 0.000 0.242 730 I C 2.739 178.910 176.117 0.090 0.000 1.088 730 I CA 1.102 62.440 61.300 0.064 0.000 1.357 730 I CB -0.690 37.328 38.000 0.031 0.000 1.051 730 I HN 0.249 nan 8.210 nan 0.000 0.409 731 N N 1.514 120.287 118.700 0.121 0.000 2.061 731 N HA -0.250 4.508 4.740 0.030 0.000 0.193 731 N C 2.013 177.580 175.510 0.095 0.000 1.030 731 N CA 2.020 55.131 53.050 0.101 0.000 0.856 731 N CB -0.199 38.360 38.487 0.120 0.000 1.023 731 N HN 0.186 nan 8.380 nan 0.000 0.424 732 F N 1.363 121.321 119.950 0.012 0.000 2.186 732 F HA 0.040 4.588 4.527 0.034 0.000 0.299 732 F C 2.744 178.561 175.800 0.029 0.000 1.090 732 F CA 0.912 58.923 58.000 0.019 0.000 1.307 732 F CB -0.209 38.799 39.000 0.015 0.000 1.019 732 F HN 0.015 nan 8.300 nan 0.000 0.489 733 R N -0.111 120.509 120.500 0.199 0.000 2.075 733 R HA -0.106 4.252 4.340 0.030 0.000 0.232 733 R C 2.196 178.561 176.300 0.108 0.000 1.126 733 R CA 1.256 57.435 56.100 0.131 0.000 0.963 733 R CB -0.602 29.751 30.300 0.088 0.000 0.858 733 R HN 0.311 nan 8.270 nan 0.000 0.435 734 L N 0.245 121.508 121.223 0.067 0.000 2.056 734 L HA -0.179 4.179 4.340 0.030 0.000 0.207 734 L C 2.639 179.555 176.870 0.077 0.000 1.078 734 L CA 1.148 56.018 54.840 0.049 0.000 0.749 734 L CB -0.419 41.643 42.059 0.006 0.000 0.901 734 L HN 0.149 nan 8.230 nan 0.000 0.433 735 Q N 0.581 120.392 119.800 0.018 0.000 2.124 735 Q HA -0.257 4.101 4.340 0.030 0.000 0.202 735 Q C 1.693 177.700 176.000 0.013 0.000 0.977 735 Q CA 2.158 57.947 55.803 -0.022 0.000 0.850 735 Q CB -0.181 28.475 28.738 -0.136 0.000 0.901 735 Q HN 0.459 nan 8.270 nan 0.000 0.429 736 D N -1.544 118.882 120.400 0.043 0.000 2.117 736 D HA -0.217 4.440 4.640 0.030 0.000 0.197 736 D C 1.659 178.010 176.300 0.084 0.000 0.987 736 D CA 1.188 55.224 54.000 0.060 0.000 0.829 736 D CB -0.322 40.531 40.800 0.089 0.000 0.961 736 D HN 0.427 nan 8.370 nan 0.000 0.460 737 Y N 0.618 120.920 120.300 0.003 0.000 2.128 737 Y HA -0.175 4.372 4.550 -0.005 0.000 0.284 737 Y C 2.064 177.961 175.900 -0.005 0.000 1.154 737 Y CA 1.683 59.785 58.100 0.002 0.000 1.149 737 Y CB -0.215 38.248 38.460 0.005 0.000 0.976 737 Y HN 0.061 nan 8.280 nan 0.000 0.505 738 I N -0.067 120.599 120.570 0.160 0.000 2.179 738 I HA -0.333 3.855 4.170 0.030 0.000 0.242 738 I C 1.903 178.013 176.117 -0.012 0.000 1.088 738 I CA 1.697 63.037 61.300 0.067 0.000 1.357 738 I CB -0.448 37.592 38.000 0.067 0.000 1.051 738 I HN 0.202 nan 8.210 nan 0.000 0.409 739 D N 0.588 120.981 120.400 -0.012 0.000 2.144 739 D HA -0.150 4.508 4.640 0.030 0.000 0.199 739 D C 2.322 178.593 176.300 -0.048 0.000 0.984 739 D CA 1.075 55.059 54.000 -0.028 0.000 0.834 739 D CB -0.234 40.552 40.800 -0.022 0.000 0.955 739 D HN 0.269 nan 8.370 nan 0.000 0.465 740 R N -0.005 120.450 120.500 -0.074 0.000 2.092 740 R HA -0.005 4.353 4.340 0.030 0.000 0.231 740 R C 2.466 178.692 176.300 -0.124 0.000 1.119 740 R CA 0.607 56.645 56.100 -0.103 0.000 0.970 740 R CB -0.191 30.024 30.300 -0.143 0.000 0.864 740 R HN 0.246 nan 8.270 nan 0.000 0.440 741 I N 0.563 121.040 120.570 -0.155 0.000 2.202 741 I HA -0.273 3.915 4.170 0.030 0.000 0.242 741 I C 2.050 178.126 176.117 -0.069 0.000 1.091 741 I CA 0.977 62.201 61.300 -0.126 0.000 1.368 741 I CB -0.185 37.742 38.000 -0.122 0.000 1.058 741 I HN 0.097 nan 8.210 nan 0.000 0.410 742 I N 0.029 120.568 120.570 -0.052 0.000 2.252 742 I HA -0.212 3.976 4.170 0.030 0.000 0.245 742 I C 2.686 178.784 176.117 -0.032 0.000 1.102 742 I CA 1.370 62.649 61.300 -0.034 0.000 1.385 742 I CB -1.153 36.831 38.000 -0.025 0.000 1.064 742 I HN 0.114 nan 8.210 nan 0.000 0.414 743 V N 1.383 121.275 119.914 -0.036 0.000 2.407 743 V HA -0.228 3.910 4.120 0.030 0.000 0.248 743 V C 2.724 178.800 176.094 -0.031 0.000 1.055 743 V CA 1.842 64.124 62.300 -0.030 0.000 1.049 743 V CB -0.479 31.327 31.823 -0.028 0.000 0.662 743 V HN 0.418 nan 8.190 nan 0.000 0.455 744 A N -0.090 122.707 122.820 -0.040 0.000 1.908 744 A HA -0.206 4.132 4.320 0.030 0.000 0.218 744 A C 2.090 179.657 177.584 -0.029 0.000 1.181 744 A CA 2.357 54.371 52.037 -0.037 0.000 0.627 744 A CB -0.616 18.355 19.000 -0.049 0.000 0.818 744 A HN 0.586 nan 8.150 nan 0.000 0.445 745 I N -0.837 119.716 120.570 -0.028 0.000 2.252 745 I HA -0.260 3.928 4.170 0.030 0.000 0.245 745 I C 2.669 178.776 176.117 -0.017 0.000 1.102 745 I CA 1.303 62.591 61.300 -0.021 0.000 1.385 745 I CB -0.259 37.729 38.000 -0.020 0.000 1.064 745 I HN 0.310 nan 8.210 nan 0.000 0.414 746 M N -0.232 119.357 119.600 -0.018 0.000 2.149 746 M HA -0.241 4.256 4.480 0.030 0.000 0.261 746 M C 1.513 177.805 176.300 -0.013 0.000 1.064 746 M CA 1.797 57.088 55.300 -0.015 0.000 1.102 746 M CB -0.360 32.230 32.600 -0.015 0.000 1.369 746 M HN 0.202 nan 8.290 nan 0.000 0.408 747 E N -0.968 119.223 120.200 -0.015 0.000 2.474 747 E HA -0.002 4.365 4.350 0.030 0.000 0.195 747 E C 1.454 178.046 176.600 -0.012 0.000 1.039 747 E CA 0.795 57.187 56.400 -0.013 0.000 0.881 747 E CB 0.302 29.994 29.700 -0.014 0.000 0.970 747 E HN 0.606 nan 8.360 nan 0.000 0.486 748 T N -1.834 112.712 114.554 -0.013 0.000 3.330 748 T HA 0.051 4.419 4.350 0.030 0.000 0.240 748 T C 0.753 175.447 174.700 -0.010 0.000 0.988 748 T CA -0.219 61.874 62.100 -0.011 0.000 1.253 748 T CB 0.091 68.952 68.868 -0.013 0.000 1.163 748 T HN -0.103 nan 8.240 nan 0.000 0.382 749 N N 2.601 121.295 118.700 -0.010 0.000 2.790 749 N HA 0.387 5.144 4.740 0.030 0.000 0.256 749 N C -2.374 173.131 175.510 -0.009 0.000 1.409 749 N CA -2.294 50.751 53.050 -0.008 0.000 0.799 749 N CB 1.721 40.204 38.487 -0.008 0.000 1.170 749 N HN 0.094 nan 8.380 nan 0.000 0.507 750 P HA -0.042 nan 4.420 nan 0.000 0.225 750 P C 0.861 178.157 177.300 -0.007 0.000 1.148 750 P CA 0.673 63.767 63.100 -0.008 0.000 0.779 750 P CB 0.394 32.089 31.700 -0.008 0.000 0.780 751 S N 0.238 115.934 115.700 -0.006 0.000 2.419 751 S HA -0.110 4.378 4.470 0.030 0.000 0.235 751 S C 1.877 176.474 174.600 -0.005 0.000 1.019 751 S CA 0.849 59.045 58.200 -0.005 0.000 0.982 751 S CB -1.018 62.179 63.200 -0.005 0.000 0.789 751 S HN 0.200 nan 8.310 nan 0.000 0.490 752 I N 1.246 121.813 120.570 -0.006 0.000 2.423 752 I HA -0.185 4.003 4.170 0.030 0.000 0.254 752 I C 1.529 177.643 176.117 -0.005 0.000 1.151 752 I CA 1.113 62.410 61.300 -0.005 0.000 1.421 752 I CB -0.330 37.666 38.000 -0.006 0.000 1.079 752 I HN 0.270 nan 8.210 nan 0.000 0.431 753 L N -0.009 121.210 121.223 -0.006 0.000 2.558 753 L HA 0.044 4.402 4.340 0.030 0.000 0.225 753 L C 1.155 178.022 176.870 -0.005 0.000 1.128 753 L CA 0.009 54.846 54.840 -0.006 0.000 0.868 753 L CB -0.425 41.630 42.059 -0.008 0.000 1.006 753 L HN 0.208 nan 8.230 nan 0.000 0.454 754 E N 1.241 121.438 120.200 -0.005 0.000 2.376 754 E HA 0.098 4.466 4.350 0.030 0.000 0.266 754 E C -0.625 175.973 176.600 -0.004 0.000 1.009 754 E CA -0.349 56.048 56.400 -0.004 0.000 0.902 754 E CB 1.098 30.796 29.700 -0.004 0.000 0.972 754 E HN -0.102 nan 8.360 nan 0.000 0.439 755 V N 4.518 124.429 119.914 -0.003 0.000 2.356 755 V HA 0.251 4.389 4.120 0.030 0.000 0.258 755 V C 0.880 176.972 176.094 -0.003 0.000 1.065 755 V CA 0.245 62.543 62.300 -0.003 0.000 0.935 755 V CB 0.022 31.843 31.823 -0.003 0.000 1.061 755 V HN 0.727 nan 8.190 nan 0.000 0.484 756 K N 0.000 120.399 120.400 -0.002 0.000 2.780 756 K HA 0.000 4.338 4.320 0.030 0.000 0.191 756 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 756 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 756 K HN 0.000 nan 8.250 nan 0.000 0.543