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 2kje_1_A DATA FIRST_RESID 1764 DATA SEQUENCE SPQESRRLSI QRCIQSLVHA CQCRNANCSL PSCQKMKRVV QHTKGCKRKT DATA SEQUENCE NGGCPVCKQL IALCCYHAKH CQENKCPVPF CLNIKHKLRQ QQ 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 1764 S HA 0.000 4.475 4.470 0.009 0.000 0.327 1764 S C 0.000 174.604 174.600 0.007 0.000 1.055 1764 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1764 S CB 0.000 63.205 63.200 0.009 0.000 0.593 1765 P HA -0.017 4.404 4.420 0.002 0.000 0.226 1765 P C 0.829 178.132 177.300 0.005 0.000 1.153 1765 P CA 1.414 64.516 63.100 0.004 0.000 0.777 1765 P CB 0.267 31.969 31.700 0.003 0.000 0.794 1766 Q N -1.390 118.416 119.800 0.010 0.000 2.369 1766 Q HA -0.239 4.108 4.340 0.012 0.000 0.206 1766 Q C 1.635 177.642 176.000 0.013 0.000 0.963 1766 Q CA 2.170 57.982 55.803 0.015 0.000 0.894 1766 Q CB -0.748 28.006 28.738 0.026 0.000 0.965 1766 Q HN 0.471 8.694 8.270 0.012 0.054 0.475 1767 E N 0.610 120.816 120.200 0.010 0.000 2.033 1767 E HA -0.445 3.913 4.350 0.013 0.000 0.199 1767 E C 1.851 178.448 176.600 -0.005 0.000 1.011 1767 E CA 3.794 60.198 56.400 0.006 0.000 0.815 1767 E CB -0.238 29.465 29.700 0.005 0.000 0.755 1767 E HN -0.441 7.880 8.360 0.009 0.045 0.451 1768 S N -1.128 114.566 115.700 -0.009 0.000 2.370 1768 S HA -0.356 4.104 4.470 -0.017 0.000 0.226 1768 S C 2.263 176.846 174.600 -0.028 0.000 1.033 1768 S CA 3.109 61.299 58.200 -0.017 0.000 1.011 1768 S CB -0.279 62.913 63.200 -0.014 0.000 0.852 1768 S HN 0.052 8.359 8.310 -0.005 0.000 0.457 1769 R N 1.578 122.063 120.500 -0.026 0.000 2.066 1769 R HA -0.250 4.062 4.340 -0.047 0.000 0.232 1769 R C 2.217 178.475 176.300 -0.070 0.000 1.131 1769 R CA 3.038 59.114 56.100 -0.041 0.000 0.955 1769 R CB -0.491 29.793 30.300 -0.026 0.000 0.851 1769 R HN -0.204 8.056 8.270 -0.016 0.000 0.432 1770 R N 0.259 120.730 120.500 -0.048 0.000 2.091 1770 R HA -0.322 3.936 4.340 -0.137 0.000 0.238 1770 R C 2.423 178.660 176.300 -0.104 0.000 1.136 1770 R CA 3.395 59.456 56.100 -0.066 0.000 0.959 1770 R CB -0.173 30.149 30.300 0.036 0.000 0.856 1770 R HN -0.052 8.208 8.270 -0.018 0.000 0.437 1771 L N -2.017 119.171 121.223 -0.058 0.000 2.056 1771 L HA -0.257 4.057 4.340 -0.043 0.000 0.207 1771 L C 1.784 178.610 176.870 -0.074 0.000 1.078 1771 L CA 3.316 58.125 54.840 -0.052 0.000 0.749 1771 L CB -0.311 41.731 42.059 -0.028 0.000 0.901 1771 L HN 0.352 8.560 8.230 -0.038 0.000 0.433 1772 S N 0.280 115.932 115.700 -0.079 0.000 2.368 1772 S HA -0.346 4.087 4.470 -0.062 0.000 0.225 1772 S C 2.266 176.797 174.600 -0.116 0.000 1.030 1772 S CA 4.244 62.396 58.200 -0.080 0.000 0.999 1772 S CB -0.417 62.743 63.200 -0.066 0.000 0.844 1772 S HN -0.364 7.830 8.310 -0.070 0.074 0.459 1773 I N 1.709 122.166 120.570 -0.187 0.000 2.076 1773 I HA -0.605 3.439 4.170 -0.211 0.000 0.237 1773 I C 1.372 177.328 176.117 -0.268 0.000 1.059 1773 I CA 4.156 65.279 61.300 -0.295 0.000 1.317 1773 I CB -0.147 37.528 38.000 -0.542 0.000 1.037 1773 I HN 0.012 8.112 8.210 -0.184 0.000 0.398 1774 Q N -1.775 117.860 119.800 -0.275 0.000 2.170 1774 Q HA -0.461 3.855 4.340 -0.040 0.000 0.203 1774 Q C 2.381 178.368 176.000 -0.022 0.000 0.976 1774 Q CA 2.931 58.679 55.803 -0.091 0.000 0.858 1774 Q CB -0.403 28.333 28.738 -0.005 0.000 0.907 1774 Q HN -0.218 7.856 8.270 -0.328 0.000 0.433 1775 R N -0.067 120.408 120.500 -0.042 0.000 2.073 1775 R HA -0.235 4.102 4.340 -0.005 0.000 0.234 1775 R C 2.303 178.592 176.300 -0.017 0.000 1.134 1775 R CA 2.663 58.750 56.100 -0.022 0.000 0.952 1775 R CB -0.548 29.734 30.300 -0.031 0.000 0.850 1775 R HN 0.194 8.422 8.270 -0.070 0.000 0.433 1776 C N -0.080 119.200 119.300 -0.034 0.000 2.422 1776 C HA -0.208 4.238 4.460 -0.023 0.000 0.279 1776 C C 2.138 177.128 174.990 0.000 0.000 1.305 1776 C CA 2.560 61.562 59.018 -0.026 0.000 1.757 1776 C CB -1.459 26.255 27.740 -0.043 0.000 1.962 1776 C HN -0.143 8.054 8.230 -0.055 0.000 0.499 1777 I N -0.866 119.715 120.570 0.018 0.000 2.454 1777 I HA -0.520 3.684 4.170 0.058 0.000 0.254 1777 I C 1.306 177.474 176.117 0.085 0.000 1.156 1777 I CA 3.653 64.998 61.300 0.075 0.000 1.433 1777 I CB -0.475 37.623 38.000 0.163 0.000 1.082 1777 I HN -0.029 8.078 8.210 -0.008 0.099 0.432 1778 Q N -1.015 118.827 119.800 0.071 0.000 2.079 1778 Q HA -0.300 4.100 4.340 0.099 0.000 0.200 1778 Q C 2.686 178.731 176.000 0.075 0.000 0.974 1778 Q CA 2.765 58.613 55.803 0.076 0.000 0.840 1778 Q CB -0.984 27.787 28.738 0.056 0.000 0.898 1778 Q HN -0.398 7.767 8.270 0.049 0.134 0.430 1779 S N 1.466 117.191 115.700 0.041 0.000 2.382 1779 S HA -0.361 4.122 4.470 0.021 0.000 0.228 1779 S C 1.918 176.559 174.600 0.069 0.000 1.027 1779 S CA 3.324 61.544 58.200 0.032 0.000 0.991 1779 S CB -0.275 62.919 63.200 -0.009 0.000 0.823 1779 S HN -0.783 7.462 8.310 0.023 0.080 0.469 1780 L N 2.887 124.138 121.223 0.045 0.000 1.970 1780 L HA -0.328 4.037 4.340 0.042 0.000 0.212 1780 L C 1.134 178.021 176.870 0.028 0.000 1.071 1780 L CA 3.181 58.040 54.840 0.032 0.000 0.751 1780 L CB -0.395 41.667 42.059 0.005 0.000 0.889 1780 L HN -0.248 7.923 8.230 0.035 0.080 0.432 1781 V N -1.938 117.983 119.914 0.012 0.000 2.252 1781 V HA -0.703 3.387 4.120 -0.051 0.000 0.249 1781 V C 1.752 177.874 176.094 0.046 0.000 1.056 1781 V CA 4.903 67.205 62.300 0.003 0.000 1.022 1781 V CB -0.119 31.722 31.823 0.030 0.000 0.641 1781 V HN -0.248 7.953 8.190 0.019 0.000 0.445 1782 H N -0.216 118.856 119.070 0.003 0.000 2.251 1782 H HA -0.475 4.086 4.556 0.008 0.000 0.294 1782 H C 1.665 176.996 175.328 0.005 0.000 1.078 1782 H CA 3.897 59.949 56.048 0.006 0.000 1.246 1782 H CB 0.244 30.011 29.762 0.009 0.000 1.358 1782 H HN -0.066 8.324 8.280 0.184 0.000 0.488 1783 A N -2.443 120.514 122.820 0.228 0.000 2.024 1783 A HA -0.218 4.220 4.320 0.197 0.000 0.220 1783 A C 0.860 178.471 177.584 0.044 0.000 1.164 1783 A CA 2.359 54.487 52.037 0.150 0.000 0.643 1783 A CB -0.718 18.361 19.000 0.133 0.000 0.806 1783 A HN 0.061 8.364 8.150 0.256 0.000 0.451 1784 C N -4.674 114.638 119.300 0.019 0.000 2.539 1784 C HA -0.121 4.342 4.460 0.005 0.000 0.268 1784 C C 0.481 175.450 174.990 -0.035 0.000 1.395 1784 C CA 1.129 60.144 59.018 -0.005 0.000 1.757 1784 C CB -0.222 27.513 27.740 -0.007 0.000 1.851 1784 C HN -0.448 7.672 8.230 0.031 0.129 0.545 1785 Q N -3.853 115.904 119.800 -0.071 0.000 2.211 1785 Q HA 0.045 4.347 4.340 -0.065 0.000 0.242 1785 Q C 0.473 176.390 176.000 -0.139 0.000 0.825 1785 Q CA -0.660 55.086 55.803 -0.093 0.000 0.951 1785 Q CB 1.228 29.914 28.738 -0.087 0.000 1.130 1785 Q HN -0.445 7.611 8.270 -0.085 0.163 0.496 1786 C N 2.867 122.048 119.300 -0.198 0.000 2.517 1786 C HA -0.180 4.096 4.460 -0.307 0.000 0.403 1786 C C 1.206 176.144 174.990 -0.087 0.000 1.467 1786 C CA 0.996 59.887 59.018 -0.212 0.000 1.542 1786 C CB 0.029 27.666 27.740 -0.172 0.000 2.482 1786 C HN -0.363 7.753 8.230 -0.191 0.000 0.610 1787 R N 6.824 127.281 120.500 -0.072 0.000 2.328 1787 R HA -0.125 4.194 4.340 -0.035 0.000 0.207 1787 R C -0.953 175.337 176.300 -0.015 0.000 1.056 1787 R CA 0.848 56.926 56.100 -0.037 0.000 1.016 1787 R CB -0.561 29.720 30.300 -0.032 0.000 0.872 1787 R HN 0.213 8.425 8.270 -0.097 0.000 0.471 1788 N N -0.214 118.484 118.700 -0.004 0.000 2.500 1788 N HA 0.100 4.843 4.740 0.006 0.000 0.291 1788 N C -0.419 175.104 175.510 0.022 0.000 1.092 1788 N CA -0.416 52.640 53.050 0.010 0.000 0.890 1788 N CB 1.766 40.263 38.487 0.016 0.000 1.466 1788 N HN -0.802 7.500 8.380 -0.008 0.073 0.507 1789 A N 6.326 129.157 122.820 0.018 0.000 2.131 1789 A HA -0.221 4.116 4.320 0.029 0.000 0.220 1789 A C 0.361 177.962 177.584 0.028 0.000 1.158 1789 A CA 2.148 54.199 52.037 0.024 0.000 0.665 1789 A CB -0.102 18.908 19.000 0.017 0.000 0.795 1789 A HN 0.658 8.815 8.150 0.011 0.000 0.460 1790 N N -3.818 114.898 118.700 0.026 0.000 2.270 1790 N HA 0.009 4.763 4.740 0.023 0.000 0.198 1790 N C -0.595 174.933 175.510 0.031 0.000 1.117 1790 N CA -0.127 52.937 53.050 0.024 0.000 0.845 1790 N CB 0.534 39.032 38.487 0.018 0.000 0.980 1790 N HN -0.459 8.178 8.380 0.023 -0.243 0.486 1791 C N 2.988 122.315 119.300 0.046 0.000 2.334 1791 C HA -0.197 4.297 4.460 0.056 0.000 0.395 1791 C C 0.345 175.359 174.990 0.041 0.000 1.507 1791 C CA 0.221 59.276 59.018 0.062 0.000 1.494 1791 C CB -0.401 27.411 27.740 0.120 0.000 2.509 1791 C HN -0.473 7.719 8.230 0.049 0.068 0.599 1792 S N 6.854 122.572 115.700 0.029 0.000 2.561 1792 S HA -0.126 4.350 4.470 0.009 0.000 0.225 1792 S C -0.229 174.368 174.600 -0.006 0.000 0.977 1792 S CA 0.107 58.314 58.200 0.011 0.000 0.926 1792 S CB -0.027 63.179 63.200 0.010 0.000 0.769 1792 S HN 0.119 8.449 8.310 0.034 0.000 0.533 1793 L N 4.257 125.470 121.223 -0.017 0.000 2.562 1793 L HA 0.186 4.492 4.340 -0.056 0.000 0.271 1793 L C -1.274 175.552 176.870 -0.074 0.000 1.167 1793 L CA -1.440 53.359 54.840 -0.069 0.000 0.917 1793 L CB -0.201 41.770 42.059 -0.146 0.000 1.187 1793 L HN -1.046 7.121 8.230 0.007 0.067 0.482 1794 P HA -0.250 4.150 4.420 -0.032 0.000 0.216 1794 P C 1.520 178.787 177.300 -0.056 0.000 1.154 1794 P CA 2.948 66.020 63.100 -0.046 0.000 0.865 1794 P CB 0.160 31.837 31.700 -0.039 0.000 0.789 1795 S N -2.698 112.950 115.700 -0.086 0.000 2.368 1795 S HA -0.318 4.117 4.470 -0.058 0.000 0.224 1795 S C 1.873 176.425 174.600 -0.079 0.000 1.029 1795 S CA 3.476 61.624 58.200 -0.086 0.000 0.988 1795 S CB -0.505 62.627 63.200 -0.113 0.000 0.838 1795 S HN 0.157 8.390 8.310 -0.105 0.014 0.462 1796 C N 4.531 123.759 119.300 -0.120 0.000 2.436 1796 C HA -0.338 4.136 4.460 0.023 0.000 0.277 1796 C C 1.980 176.977 174.990 0.011 0.000 1.241 1796 C CA 3.005 62.004 59.018 -0.031 0.000 1.721 1796 C CB -1.991 25.731 27.740 -0.030 0.000 2.043 1796 C HN -0.354 7.764 8.230 -0.186 0.000 0.472 1797 Q N -0.756 119.041 119.800 -0.004 0.000 2.045 1797 Q HA -0.466 3.885 4.340 0.017 0.000 0.206 1797 Q C 3.334 179.337 176.000 0.006 0.000 0.991 1797 Q CA 3.352 59.159 55.803 0.006 0.000 0.851 1797 Q CB -0.259 28.477 28.738 -0.002 0.000 0.911 1797 Q HN 0.284 8.538 8.270 -0.026 0.000 0.418 1798 K N -0.093 120.304 120.400 -0.005 0.000 2.026 1798 K HA -0.312 4.007 4.320 -0.002 0.000 0.208 1798 K C 2.261 178.863 176.600 0.003 0.000 1.048 1798 K CA 2.864 59.148 56.287 -0.005 0.000 0.929 1798 K CB -0.135 32.355 32.500 -0.016 0.000 0.713 1798 K HN -0.339 7.901 8.250 -0.016 0.000 0.439 1799 M N 0.115 119.719 119.600 0.007 0.000 2.108 1799 M HA -0.380 4.106 4.480 0.011 0.000 0.261 1799 M C 1.789 178.111 176.300 0.037 0.000 1.066 1799 M CA 2.694 58.007 55.300 0.021 0.000 1.107 1799 M CB -0.257 32.362 32.600 0.033 0.000 1.356 1799 M HN -0.018 8.272 8.290 -0.001 0.000 0.406 1800 K N -2.163 118.262 120.400 0.041 0.000 2.113 1800 K HA -0.394 3.959 4.320 0.055 0.000 0.208 1800 K C 2.207 178.837 176.600 0.050 0.000 1.047 1800 K CA 3.370 59.686 56.287 0.048 0.000 0.928 1800 K CB -0.722 31.804 32.500 0.043 0.000 0.716 1800 K HN 0.233 8.505 8.250 0.037 0.000 0.446 1801 R N -1.372 119.153 120.500 0.042 0.000 2.082 1801 R HA -0.287 4.089 4.340 0.060 0.000 0.234 1801 R C 2.526 178.871 176.300 0.075 0.000 1.136 1801 R CA 3.078 59.209 56.100 0.053 0.000 0.935 1801 R CB -0.474 29.847 30.300 0.035 0.000 0.842 1801 R HN -0.640 7.632 8.270 0.032 0.017 0.430 1802 V N -2.756 117.184 119.914 0.043 0.000 2.407 1802 V HA -0.404 3.730 4.120 0.023 0.000 0.248 1802 V C 1.435 177.583 176.094 0.089 0.000 1.055 1802 V CA 3.255 65.574 62.300 0.031 0.000 1.049 1802 V CB -0.558 31.246 31.823 -0.031 0.000 0.662 1802 V HN -0.865 7.340 8.190 0.024 0.000 0.455 1803 V N 1.189 121.157 119.914 0.090 0.000 2.261 1803 V HA -0.547 3.665 4.120 0.155 0.000 0.246 1803 V C 2.313 178.482 176.094 0.126 0.000 1.047 1803 V CA 4.392 66.763 62.300 0.119 0.000 1.015 1803 V CB -0.825 31.056 31.823 0.096 0.000 0.642 1803 V HN 0.086 8.317 8.190 0.068 0.000 0.446 1804 Q N -2.623 117.238 119.800 0.102 0.000 2.170 1804 Q HA -0.385 3.996 4.340 0.068 0.000 0.203 1804 Q C 2.098 178.159 176.000 0.103 0.000 0.976 1804 Q CA 2.457 58.310 55.803 0.084 0.000 0.858 1804 Q CB -0.424 28.351 28.738 0.062 0.000 0.907 1804 Q HN 0.061 8.385 8.270 0.090 0.000 0.433 1805 H N -0.121 118.971 119.070 0.037 0.000 2.256 1805 H HA -0.231 4.341 4.556 0.027 0.000 0.301 1805 H C 2.417 177.774 175.328 0.048 0.000 1.062 1805 H CA 3.275 59.343 56.048 0.032 0.000 1.283 1805 H CB 0.463 30.237 29.762 0.020 0.000 1.379 1805 H HN -0.359 7.932 8.280 0.217 0.119 0.493 1806 T N 0.190 114.948 114.554 0.341 0.000 2.803 1806 T HA -0.392 4.154 4.350 0.328 0.000 0.269 1806 T C 1.568 176.402 174.700 0.223 0.000 1.052 1806 T CA 3.735 66.005 62.100 0.284 0.000 1.136 1806 T CB -0.114 68.885 68.868 0.219 0.000 0.864 1806 T HN -0.116 8.308 8.240 0.308 0.000 0.467 1807 K N -1.026 119.479 120.400 0.174 0.000 2.365 1807 K HA -0.142 4.248 4.320 0.116 0.000 0.199 1807 K C 1.698 178.327 176.600 0.048 0.000 1.045 1807 K CA 1.894 58.243 56.287 0.103 0.000 0.962 1807 K CB -0.577 31.964 32.500 0.069 0.000 0.759 1807 K HN -0.551 7.786 8.250 0.175 0.019 0.469 1808 G N -1.788 107.024 108.800 0.020 0.000 2.945 1808 G HA2 0.056 4.009 3.960 -0.012 0.000 0.225 1808 G HA3 0.056 3.992 3.960 -0.041 0.000 0.225 1808 G C -1.185 173.677 174.900 -0.062 0.000 1.046 1808 G CA -0.686 44.399 45.100 -0.025 0.000 0.842 1808 G HN -0.456 7.691 8.290 0.030 0.161 0.543 1809 C N 3.057 122.306 119.300 -0.085 0.000 2.601 1809 C HA -0.154 4.184 4.460 -0.203 0.000 0.405 1809 C C 1.152 176.128 174.990 -0.024 0.000 1.441 1809 C CA 0.225 59.177 59.018 -0.110 0.000 1.555 1809 C CB -0.624 27.086 27.740 -0.051 0.000 2.450 1809 C HN -0.164 8.038 8.230 -0.045 0.000 0.614 1810 K N 8.263 128.643 120.400 -0.033 0.000 2.504 1810 K HA -0.144 4.175 4.320 -0.002 0.000 0.195 1810 K C 0.654 177.259 176.600 0.009 0.000 1.036 1810 K CA 1.775 58.057 56.287 -0.009 0.000 0.984 1810 K CB -0.451 32.040 32.500 -0.015 0.000 0.788 1810 K HN 0.582 8.794 8.250 -0.063 0.000 0.488 1811 R N -1.912 118.600 120.500 0.019 0.000 2.076 1811 R HA 0.020 4.375 4.340 0.026 0.000 0.203 1811 R C -0.638 175.691 176.300 0.048 0.000 1.229 1811 R CA 0.348 56.468 56.100 0.033 0.000 1.094 1811 R CB 1.630 31.953 30.300 0.039 0.000 0.991 1811 R HN -0.460 7.738 8.270 0.013 0.080 0.471 1812 K N -3.901 116.542 120.400 0.071 0.000 2.035 1812 K HA -0.380 4.006 4.320 0.109 0.000 0.469 1812 K C 1.416 178.048 176.600 0.054 0.000 1.683 1812 K CA 0.847 57.183 56.287 0.082 0.000 0.931 1812 K CB -1.444 31.113 32.500 0.095 0.000 1.373 1812 K HN -0.462 7.838 8.250 0.084 0.000 0.781 1813 T N -1.995 112.583 114.554 0.040 0.000 2.803 1813 T HA -0.445 3.911 4.350 0.011 0.000 0.269 1813 T C 1.758 176.474 174.700 0.027 0.000 1.052 1813 T CA 3.042 65.155 62.100 0.021 0.000 1.136 1813 T CB -0.713 68.160 68.868 0.007 0.000 0.864 1813 T HN 0.444 8.712 8.240 0.046 0.000 0.467 1814 N N 0.927 119.650 118.700 0.037 0.000 2.120 1814 N HA -0.183 4.576 4.740 0.031 0.000 0.188 1814 N C 1.205 176.731 175.510 0.027 0.000 1.024 1814 N CA 1.768 54.838 53.050 0.033 0.000 0.852 1814 N CB -0.198 38.312 38.487 0.038 0.000 1.003 1814 N HN -0.139 8.241 8.380 0.047 0.028 0.424 1815 G N -3.981 104.836 108.800 0.028 0.000 2.986 1815 G HA2 0.132 4.104 3.960 0.020 0.000 0.213 1815 G HA3 0.132 4.107 3.960 0.025 0.000 0.213 1815 G C -0.270 174.643 174.900 0.022 0.000 1.156 1815 G CA -0.373 44.741 45.100 0.024 0.000 0.763 1815 G HN -0.283 8.028 8.290 0.034 0.000 0.547 1816 G N -1.462 107.351 108.800 0.021 0.000 2.144 1816 G HA2 -0.336 3.631 3.960 0.011 0.000 0.218 1816 G HA3 -0.336 3.632 3.960 0.013 0.000 0.218 1816 G C -0.495 174.415 174.900 0.017 0.000 0.988 1816 G CA -0.324 44.785 45.100 0.015 0.000 0.659 1816 G HN -0.537 7.590 8.290 0.024 0.177 0.522 1817 C N 2.911 122.229 119.300 0.029 0.000 2.592 1817 C HA 0.029 4.514 4.460 0.042 0.000 0.408 1817 C C -0.240 174.752 174.990 0.004 0.000 1.436 1817 C CA -1.398 57.644 59.018 0.040 0.000 1.595 1817 C CB -1.023 26.773 27.740 0.094 0.000 2.487 1817 C HN -0.157 8.004 8.230 0.036 0.090 0.610 1818 P HA -0.175 4.223 4.420 -0.037 0.000 0.217 1818 P C 0.784 178.031 177.300 -0.089 0.000 1.151 1818 P CA 2.220 65.294 63.100 -0.044 0.000 0.828 1818 P CB 0.250 31.928 31.700 -0.037 0.000 0.788 1819 V N -1.102 118.722 119.914 -0.150 0.000 2.233 1819 V HA -0.461 3.524 4.120 -0.225 0.000 0.247 1819 V C 1.849 177.810 176.094 -0.223 0.000 1.050 1819 V CA 4.254 66.385 62.300 -0.281 0.000 1.010 1819 V CB -0.525 30.881 31.823 -0.694 0.000 0.637 1819 V HN 0.003 8.119 8.190 -0.123 0.000 0.444 1820 C N -1.820 117.388 119.300 -0.154 0.000 2.401 1820 C HA -0.397 4.002 4.460 -0.101 0.000 0.276 1820 C C 2.066 176.971 174.990 -0.141 0.000 1.233 1820 C CA 3.859 62.821 59.018 -0.093 0.000 1.753 1820 C CB -1.930 25.820 27.740 0.016 0.000 2.029 1820 C HN -0.052 8.108 8.230 -0.116 0.000 0.478 1821 K N -0.678 119.662 120.400 -0.101 0.000 2.032 1821 K HA -0.359 3.902 4.320 -0.099 0.000 0.209 1821 K C 2.421 178.959 176.600 -0.103 0.000 1.048 1821 K CA 2.902 59.134 56.287 -0.092 0.000 0.927 1821 K CB -0.653 31.814 32.500 -0.055 0.000 0.712 1821 K HN -0.680 7.513 8.250 -0.077 0.010 0.441 1822 Q N -1.161 118.578 119.800 -0.103 0.000 2.096 1822 Q HA -0.305 3.990 4.340 -0.074 0.000 0.204 1822 Q C 2.851 178.787 176.000 -0.108 0.000 0.982 1822 Q CA 2.404 58.151 55.803 -0.094 0.000 0.850 1822 Q CB -0.637 28.046 28.738 -0.092 0.000 0.901 1822 Q HN -0.350 7.856 8.270 -0.106 0.000 0.422 1823 L N -0.182 120.954 121.223 -0.144 0.000 1.994 1823 L HA -0.366 3.906 4.340 -0.114 0.000 0.208 1823 L C 2.532 179.272 176.870 -0.218 0.000 1.071 1823 L CA 2.835 57.575 54.840 -0.166 0.000 0.745 1823 L CB -0.016 41.928 42.059 -0.190 0.000 0.892 1823 L HN -0.513 7.624 8.230 -0.155 0.000 0.431 1824 I N -1.056 119.328 120.570 -0.309 0.000 2.361 1824 I HA -0.576 3.340 4.170 -0.423 0.000 0.251 1824 I C 1.365 177.410 176.117 -0.120 0.000 1.133 1824 I CA 3.781 64.890 61.300 -0.318 0.000 1.413 1824 I CB -0.434 37.353 38.000 -0.354 0.000 1.073 1824 I HN 0.167 8.194 8.210 -0.305 0.000 0.424 1825 A N 0.108 122.882 122.820 -0.077 0.000 1.908 1825 A HA -0.277 4.046 4.320 0.005 0.000 0.218 1825 A C 1.799 179.407 177.584 0.040 0.000 1.181 1825 A CA 3.552 55.582 52.037 -0.012 0.000 0.627 1825 A CB -0.995 17.992 19.000 -0.021 0.000 0.818 1825 A HN 0.248 8.317 8.150 -0.102 0.020 0.445 1826 L N -2.221 119.010 121.223 0.014 0.000 2.109 1826 L HA -0.202 4.191 4.340 0.087 0.000 0.207 1826 L C 1.983 178.938 176.870 0.143 0.000 1.086 1826 L CA 2.270 57.147 54.840 0.062 0.000 0.760 1826 L CB -0.637 41.424 42.059 0.003 0.000 0.910 1826 L HN -0.580 7.629 8.230 -0.034 0.000 0.437 1827 C N -0.782 118.564 119.300 0.076 0.000 2.413 1827 C HA -0.420 4.139 4.460 0.165 0.000 0.277 1827 C C 1.653 176.756 174.990 0.189 0.000 1.265 1827 C CA 5.582 64.679 59.018 0.131 0.000 1.752 1827 C CB -1.438 26.341 27.740 0.066 0.000 1.998 1827 C HN -0.088 8.066 8.230 -0.009 0.070 0.489 1828 C N 1.014 120.392 119.300 0.130 0.000 2.436 1828 C HA -0.384 4.136 4.460 0.100 0.000 0.277 1828 C C 0.872 175.942 174.990 0.133 0.000 1.241 1828 C CA 4.724 63.809 59.018 0.111 0.000 1.721 1828 C CB -0.586 27.195 27.740 0.069 0.000 2.043 1828 C HN 0.405 8.493 8.230 0.080 0.190 0.472 1829 Y N 0.510 120.844 120.300 0.056 0.000 2.151 1829 Y HA -0.542 4.018 4.550 0.016 0.000 0.284 1829 Y C 1.425 177.399 175.900 0.123 0.000 1.166 1829 Y CA 4.164 62.307 58.100 0.072 0.000 1.163 1829 Y CB -0.096 38.422 38.460 0.096 0.000 0.974 1829 Y HN -0.263 8.188 8.280 0.285 0.000 0.511 1830 H N -0.374 118.884 119.070 0.314 0.000 2.253 1830 H HA -0.517 4.220 4.556 0.302 0.000 0.296 1830 H C 2.048 177.443 175.328 0.112 0.000 1.074 1830 H CA 3.873 60.059 56.048 0.231 0.000 1.263 1830 H CB 0.269 30.143 29.762 0.187 0.000 1.363 1830 H HN 0.099 8.668 8.280 0.482 0.000 0.489 1831 A N -2.159 120.763 122.820 0.171 0.000 1.978 1831 A HA -0.268 4.119 4.320 0.111 0.000 0.220 1831 A C 1.439 178.983 177.584 -0.067 0.000 1.170 1831 A CA 2.688 54.776 52.037 0.087 0.000 0.636 1831 A CB -0.607 18.479 19.000 0.144 0.000 0.810 1831 A HN -0.026 8.315 8.150 0.317 0.000 0.448 1832 K N -2.996 117.306 120.400 -0.163 0.000 2.063 1832 K HA -0.322 3.859 4.320 -0.231 0.000 0.208 1832 K C 1.684 178.024 176.600 -0.433 0.000 1.048 1832 K CA 2.480 58.563 56.287 -0.339 0.000 0.928 1832 K CB 0.055 32.245 32.500 -0.517 0.000 0.713 1832 K HN -0.321 7.838 8.250 -0.111 0.025 0.442 1833 H N -4.449 114.490 119.070 -0.218 0.000 2.520 1833 H HA 0.001 4.458 4.556 -0.165 0.000 0.279 1833 H C 0.494 175.714 175.328 -0.180 0.000 0.990 1833 H CA 0.233 56.159 56.048 -0.204 0.000 1.288 1833 H CB 0.680 30.298 29.762 -0.240 0.000 1.446 1833 H HN -0.507 7.576 8.280 -0.329 0.000 0.538 1834 C N -0.200 119.018 119.300 -0.136 0.000 2.705 1834 C HA -0.107 4.283 4.460 -0.117 0.000 0.365 1834 C C -0.568 174.401 174.990 -0.034 0.000 1.353 1834 C CA 0.470 59.414 59.018 -0.124 0.000 2.339 1834 C CB 0.302 27.931 27.740 -0.184 0.000 2.576 1834 C HN -0.239 7.788 8.230 -0.202 0.082 0.716 1835 Q N -0.325 119.475 119.800 0.000 0.000 1.921 1835 Q HA -0.016 4.331 4.340 0.012 0.000 0.192 1835 Q C -1.045 174.973 176.000 0.030 0.000 0.755 1835 Q CA -0.454 55.357 55.803 0.013 0.000 0.904 1835 Q CB 0.799 29.540 28.738 0.005 0.000 1.222 1835 Q HN 0.050 8.325 8.270 0.008 0.000 0.417 1836 E N 3.379 123.607 120.200 0.047 0.000 2.220 1836 E HA -0.072 4.301 4.350 0.038 0.000 0.272 1836 E C 0.311 176.941 176.600 0.051 0.000 1.099 1836 E CA -0.831 55.599 56.400 0.051 0.000 0.907 1836 E CB 0.182 29.922 29.700 0.066 0.000 1.022 1836 E HN -0.750 7.644 8.360 0.056 0.000 0.428 1837 N N 7.654 126.377 118.700 0.038 0.000 2.519 1837 N HA -0.191 4.574 4.740 0.042 0.000 0.186 1837 N C 0.242 175.770 175.510 0.030 0.000 1.062 1837 N CA 1.953 55.024 53.050 0.035 0.000 0.910 1837 N CB 0.415 38.918 38.487 0.027 0.000 0.958 1837 N HN 0.580 8.979 8.380 0.032 0.000 0.445 1838 K N -2.844 117.573 120.400 0.029 0.000 2.706 1838 K HA 0.118 4.446 4.320 0.013 0.000 0.203 1838 K C -1.346 175.269 176.600 0.025 0.000 1.102 1838 K CA -1.120 55.179 56.287 0.020 0.000 1.058 1838 K CB 0.184 32.691 32.500 0.011 0.000 0.779 1838 K HN -0.647 7.724 8.250 0.034 -0.100 0.483 1839 C N 3.185 122.513 119.300 0.046 0.000 2.502 1839 C HA -0.111 4.388 4.460 0.064 0.000 0.404 1839 C C -0.782 174.223 174.990 0.025 0.000 1.409 1839 C CA -0.914 58.141 59.018 0.061 0.000 1.648 1839 C CB -0.138 27.675 27.740 0.121 0.000 2.571 1839 C HN -0.516 7.747 8.230 0.055 0.000 0.601 1840 P HA -0.179 4.232 4.420 -0.016 0.000 0.222 1840 P C -1.563 175.720 177.300 -0.027 0.000 1.147 1840 P CA 0.656 63.748 63.100 -0.014 0.000 0.790 1840 P CB 0.326 32.015 31.700 -0.018 0.000 0.780 1841 V N 1.115 121.008 119.914 -0.036 0.000 2.485 1841 V HA -0.103 4.005 4.120 -0.020 0.000 0.287 1841 V C 0.004 176.087 176.094 -0.018 0.000 1.022 1841 V CA -1.326 60.953 62.300 -0.035 0.000 1.067 1841 V CB -0.605 31.147 31.823 -0.118 0.000 0.967 1841 V HN -0.572 7.558 8.190 -0.035 0.039 0.479 1842 P HA -0.115 4.215 4.420 -0.151 0.000 0.216 1842 P C 0.950 178.109 177.300 -0.235 0.000 1.153 1842 P CA 2.253 65.225 63.100 -0.214 0.000 0.848 1842 P CB 0.449 31.919 31.700 -0.383 0.000 0.787 1843 F N -2.436 117.520 119.950 0.010 0.000 2.325 1843 F HA -0.169 4.374 4.527 0.026 0.000 0.299 1843 F C 1.768 177.596 175.800 0.047 0.000 1.090 1843 F CA 2.269 60.285 58.000 0.027 0.000 1.392 1843 F CB -1.487 37.530 39.000 0.028 0.000 1.053 1843 F HN -0.376 7.945 8.300 0.034 0.000 0.521 1844 C N 1.503 120.932 119.300 0.215 0.000 2.359 1844 C HA -0.365 4.247 4.460 0.254 0.000 0.279 1844 C C 1.965 177.048 174.990 0.156 0.000 1.191 1844 C CA 2.736 61.878 59.018 0.207 0.000 1.764 1844 C CB -1.209 26.653 27.740 0.203 0.000 2.026 1844 C HN 0.233 8.547 8.230 0.184 0.026 0.442 1845 L N -1.859 119.427 121.223 0.105 0.000 2.081 1845 L HA -0.496 3.899 4.340 0.092 0.000 0.212 1845 L C 2.430 179.355 176.870 0.091 0.000 1.080 1845 L CA 3.267 58.155 54.840 0.080 0.000 0.754 1845 L CB -1.051 41.030 42.059 0.037 0.000 0.893 1845 L HN -0.058 8.223 8.230 0.085 0.000 0.433 1846 N N -1.146 117.604 118.700 0.084 0.000 2.058 1846 N HA -0.311 4.473 4.740 0.073 0.000 0.191 1846 N C 2.068 177.666 175.510 0.146 0.000 1.037 1846 N CA 3.379 56.488 53.050 0.099 0.000 0.848 1846 N CB 0.034 38.575 38.487 0.091 0.000 1.021 1846 N HN -0.818 7.590 8.380 0.074 0.017 0.422 1847 I N 0.417 121.075 120.570 0.147 0.000 2.163 1847 I HA -0.476 3.760 4.170 0.111 0.000 0.243 1847 I C 1.802 177.976 176.117 0.095 0.000 1.085 1847 I CA 2.212 63.584 61.300 0.120 0.000 1.347 1847 I CB -1.441 36.632 38.000 0.121 0.000 1.044 1847 I HN 0.156 8.466 8.210 0.167 0.000 0.408 1848 K N -1.021 119.438 120.400 0.099 0.000 2.074 1848 K HA -0.426 3.915 4.320 0.035 0.000 0.209 1848 K C 2.637 179.283 176.600 0.077 0.000 1.048 1848 K CA 3.840 60.170 56.287 0.072 0.000 0.926 1848 K CB -0.436 32.110 32.500 0.077 0.000 0.713 1848 K HN 0.292 8.613 8.250 0.117 0.000 0.444 1849 H N -0.194 118.889 119.070 0.022 0.000 2.389 1849 H HA -0.218 4.344 4.556 0.010 0.000 0.299 1849 H C 2.271 177.607 175.328 0.014 0.000 1.081 1849 H CA 3.485 59.542 56.048 0.016 0.000 1.345 1849 H CB 0.174 29.947 29.762 0.017 0.000 1.393 1849 H HN -0.405 8.005 8.280 0.217 0.000 0.520 1850 K N -1.011 119.443 120.400 0.091 0.000 2.057 1850 K HA -0.246 4.094 4.320 0.033 0.000 0.206 1850 K C 2.977 179.565 176.600 -0.020 0.000 1.050 1850 K CA 2.142 58.453 56.287 0.041 0.000 0.935 1850 K CB -0.706 31.841 32.500 0.080 0.000 0.715 1850 K HN -0.330 7.916 8.250 0.151 0.095 0.439 1851 L N -0.588 120.624 121.223 -0.018 0.000 2.042 1851 L HA -0.398 3.922 4.340 -0.033 0.000 0.210 1851 L C 2.430 179.263 176.870 -0.062 0.000 1.076 1851 L CA 3.158 57.976 54.840 -0.038 0.000 0.749 1851 L CB -0.431 41.606 42.059 -0.037 0.000 0.893 1851 L HN 0.485 8.720 8.230 0.008 0.000 0.432 1852 R N -3.317 117.126 120.500 -0.094 0.000 2.152 1852 R HA -0.181 4.270 4.340 -0.084 -0.162 0.232 1852 R C 2.548 178.780 176.300 -0.115 0.000 1.117 1852 R CA 1.637 57.668 56.100 -0.116 0.000 0.981 1852 R CB -1.052 29.148 30.300 -0.166 0.000 0.870 1852 R HN -0.600 7.597 8.270 -0.099 0.013 0.451 1853 Q N -1.973 117.755 119.800 -0.119 0.000 2.311 1853 Q HA -0.059 4.229 4.340 -0.086 0.000 0.203 1853 Q C 1.334 177.305 176.000 -0.049 0.000 0.954 1853 Q CA 1.414 57.167 55.803 -0.083 0.000 0.885 1853 Q CB -1.104 27.594 28.738 -0.067 0.000 0.963 1853 Q HN -0.363 7.682 8.270 -0.128 0.147 0.471 1854 Q N -1.972 117.802 119.800 -0.044 0.000 2.311 1854 Q HA -0.141 4.185 4.340 -0.025 0.000 0.203 1854 Q C 0.190 176.171 176.000 -0.032 0.000 0.954 1854 Q CA 0.521 56.305 55.803 -0.032 0.000 0.885 1854 Q CB 0.369 29.089 28.738 -0.029 0.000 0.963 1854 Q HN -0.462 7.624 8.270 -0.052 0.153 0.471 1855 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 1855 Q HA 0.000 4.322 4.340 -0.031 0.000 0.214 1855 Q CA 0.000 55.783 55.803 -0.034 0.000 1.022 1855 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 1855 Q HN 0.000 8.204 8.270 -0.047 0.038 0.481