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 2kav_1_A DATA FIRST_RESID 1777 DATA SEQUENCE ENFSVATEES AEPLSEDDFE MFYEVWEKFD PDATQFIEFA KLSDFADALD DATA SEQUENCE PPLLIAKPNK VQLIAMDLPM VSGDRIHCLD ILFAFTKRVL GESGEMDALR DATA SEQUENCE IQMEER 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 1777 E HA 0.000 4.372 4.350 0.036 0.000 0.291 1777 E C 0.000 176.648 176.600 0.079 0.000 1.382 1777 E CA 0.000 56.428 56.400 0.047 0.000 0.976 1777 E CB 0.000 29.729 29.700 0.048 0.000 0.812 1778 N N -0.833 117.916 118.700 0.081 0.000 6.676 1778 N HA -0.270 4.514 4.740 0.074 0.000 0.411 1778 N C 0.086 175.722 175.510 0.210 0.000 0.940 1778 N CA 0.559 53.674 53.050 0.107 0.000 1.544 1778 N CB 0.535 39.083 38.487 0.101 0.000 0.789 1778 N HN -0.412 8.004 8.380 0.059 0.000 0.394 1779 F N -2.493 117.458 119.950 0.001 0.000 2.552 1779 F HA -0.522 4.006 4.527 0.001 0.000 0.715 1779 F C 0.508 176.309 175.800 0.001 0.000 0.486 1779 F CA 2.349 60.349 58.000 0.001 0.000 0.717 1779 F CB -0.622 38.379 39.000 0.001 0.000 1.598 1779 F HN 0.108 8.492 8.300 0.139 0.000 0.270 1780 S N 2.705 118.629 115.700 0.373 0.000 3.544 1780 S HA 0.045 4.610 4.470 0.158 0.000 0.227 1780 S C 0.372 175.020 174.600 0.080 0.000 1.387 1780 S CA 0.816 59.142 58.200 0.211 0.000 1.182 1780 S CB -1.046 62.288 63.200 0.225 0.000 1.243 1780 S HN 0.063 8.623 8.310 0.470 0.032 0.467 1781 V N -2.980 116.945 119.914 0.019 0.000 3.563 1781 V HA 0.058 4.191 4.120 0.023 0.000 0.299 1781 V C 0.256 176.345 176.094 -0.008 0.000 1.290 1781 V CA -0.465 61.839 62.300 0.006 0.000 1.201 1781 V CB -0.321 31.495 31.823 -0.010 0.000 1.045 1781 V HN -0.349 7.733 8.190 -0.027 0.093 0.425 1782 A N -0.890 121.926 122.820 -0.007 0.000 2.310 1782 A HA 0.003 4.311 4.320 -0.019 0.000 0.230 1782 A C -0.391 177.195 177.584 0.004 0.000 1.294 1782 A CA 0.687 52.718 52.037 -0.010 0.000 0.898 1782 A CB -1.206 17.786 19.000 -0.013 0.000 0.917 1782 A HN -0.031 8.000 8.150 0.005 0.122 0.491 1783 T N -2.602 111.958 114.554 0.010 0.000 3.018 1783 T HA -0.038 4.319 4.350 0.011 0.000 0.246 1783 T C -0.092 174.613 174.700 0.009 0.000 1.026 1783 T CA -0.405 61.703 62.100 0.012 0.000 1.081 1783 T CB 0.730 69.609 68.868 0.018 0.000 0.970 1783 T HN -0.310 7.807 8.240 0.011 0.129 0.475 1784 E N 1.673 121.877 120.200 0.007 0.000 2.708 1784 E HA -0.302 4.053 4.350 0.008 0.000 0.260 1784 E C -0.744 175.859 176.600 0.005 0.000 0.937 1784 E CA 1.513 57.917 56.400 0.006 0.000 0.953 1784 E CB 0.141 29.843 29.700 0.003 0.000 0.915 1784 E HN -0.509 7.856 8.360 0.007 0.000 0.487 1785 E N 3.122 123.327 120.200 0.008 0.000 2.358 1785 E HA -0.353 4.003 4.350 0.010 0.000 0.246 1785 E C -0.608 175.998 176.600 0.009 0.000 1.127 1785 E CA 0.765 57.170 56.400 0.008 0.000 0.726 1785 E CB -0.695 29.009 29.700 0.006 0.000 1.272 1785 E HN 0.551 8.916 8.360 0.009 0.000 0.390 1786 S N -0.327 115.378 115.700 0.009 0.000 2.815 1786 S HA -0.030 4.445 4.470 0.007 0.000 0.254 1786 S C -0.909 173.697 174.600 0.010 0.000 1.197 1786 S CA 0.180 58.385 58.200 0.009 0.000 1.216 1786 S CB -0.619 62.587 63.200 0.009 0.000 0.871 1786 S HN 0.128 8.444 8.310 0.010 0.000 0.473 1787 A N 0.742 123.569 122.820 0.012 0.000 2.586 1787 A HA 0.175 4.503 4.320 0.013 0.000 0.296 1787 A C -2.497 175.099 177.584 0.020 0.000 1.040 1787 A CA -0.027 52.019 52.037 0.015 0.000 0.701 1787 A CB 1.555 20.566 19.000 0.017 0.000 1.277 1787 A HN -0.753 7.287 8.150 0.012 0.118 0.413 1788 E N 1.883 122.098 120.200 0.025 0.000 2.354 1788 E HA 0.188 4.553 4.350 0.025 0.000 0.269 1788 E C -1.224 175.399 176.600 0.038 0.000 1.036 1788 E CA -2.252 54.166 56.400 0.030 0.000 0.876 1788 E CB -0.442 29.279 29.700 0.035 0.000 1.009 1788 E HN 0.008 8.383 8.360 0.024 0.000 0.416 1789 P HA -0.273 4.167 4.420 0.034 0.000 0.219 1789 P C -1.346 175.986 177.300 0.053 0.000 1.158 1789 P CA 1.639 64.762 63.100 0.037 0.000 0.895 1789 P CB 0.164 31.882 31.700 0.030 0.000 0.792 1790 L N -3.030 118.232 121.223 0.064 0.000 2.385 1790 L HA -0.089 4.420 4.340 0.086 -0.118 0.285 1790 L C -0.583 176.369 176.870 0.137 0.000 1.125 1790 L CA -0.444 54.452 54.840 0.093 0.000 0.890 1790 L CB -0.640 41.470 42.059 0.086 0.000 1.251 1790 L HN -0.335 7.924 8.230 0.056 0.004 0.445 1791 S N 3.976 119.761 115.700 0.141 0.000 2.767 1791 S HA 0.198 4.735 4.470 0.111 0.000 0.300 1791 S C 0.981 175.720 174.600 0.232 0.000 1.123 1791 S CA -1.644 56.639 58.200 0.138 0.000 0.992 1791 S CB 2.276 65.525 63.200 0.083 0.000 1.138 1791 S HN 0.674 9.353 8.310 0.121 -0.296 0.550 1792 E N 1.313 121.593 120.200 0.132 0.000 2.110 1792 E HA -0.321 4.130 4.350 0.169 0.000 0.193 1792 E C 1.492 178.217 176.600 0.210 0.000 0.988 1792 E CA 3.573 60.052 56.400 0.132 0.000 0.804 1792 E CB -0.363 29.321 29.700 -0.026 0.000 0.745 1792 E HN 0.640 9.035 8.360 0.057 0.000 0.458 1793 D N -2.003 118.481 120.400 0.140 0.000 2.239 1793 D HA -0.292 4.557 4.640 0.108 -0.145 0.202 1793 D C 1.833 178.230 176.300 0.162 0.000 0.993 1793 D CA 2.955 57.029 54.000 0.124 0.000 0.874 1793 D CB -0.606 40.246 40.800 0.087 0.000 0.922 1793 D HN -0.256 8.164 8.370 0.107 0.014 0.464 1794 D N -0.687 119.831 120.400 0.197 0.000 2.137 1794 D HA -0.170 4.554 4.640 0.139 0.000 0.202 1794 D C 2.008 178.429 176.300 0.203 0.000 0.970 1794 D CA 3.197 57.296 54.000 0.166 0.000 0.837 1794 D CB 0.023 40.887 40.800 0.106 0.000 0.981 1794 D HN -0.303 8.044 8.370 0.220 0.156 0.475 1795 F N -0.266 119.749 119.950 0.108 0.000 2.065 1795 F HA -0.463 4.143 4.527 0.133 0.000 0.298 1795 F C 1.882 177.831 175.800 0.248 0.000 1.112 1795 F CA 4.354 62.434 58.000 0.133 0.000 1.212 1795 F CB -0.132 38.887 39.000 0.032 0.000 0.975 1795 F HN -0.911 7.649 8.300 0.578 0.087 0.476 1796 E N -2.396 118.010 120.200 0.344 0.000 2.072 1796 E HA -0.436 4.053 4.350 0.231 0.000 0.191 1796 E C 2.422 179.195 176.600 0.290 0.000 0.985 1796 E CA 2.511 59.063 56.400 0.254 0.000 0.801 1796 E CB -0.407 29.380 29.700 0.144 0.000 0.750 1796 E HN -0.406 8.144 8.360 0.317 0.000 0.452 1797 M N 1.075 120.818 119.600 0.238 0.000 2.149 1797 M HA -0.344 4.230 4.480 0.157 0.000 0.261 1797 M C 1.770 178.203 176.300 0.223 0.000 1.064 1797 M CA 2.285 57.698 55.300 0.189 0.000 1.102 1797 M CB -0.623 32.059 32.600 0.135 0.000 1.369 1797 M HN -0.738 7.683 8.290 0.220 0.000 0.408 1798 F N 0.286 120.322 119.950 0.143 0.000 2.134 1798 F HA -0.398 4.179 4.527 0.083 0.000 0.299 1798 F C 1.048 176.980 175.800 0.220 0.000 1.097 1798 F CA 4.852 62.926 58.000 0.124 0.000 1.264 1798 F CB -0.341 38.666 39.000 0.011 0.000 1.001 1798 F HN 0.368 8.710 8.300 0.406 0.202 0.479 1799 Y N -1.996 118.530 120.300 0.376 0.000 2.293 1799 Y HA -0.466 4.304 4.550 0.366 0.000 0.291 1799 Y C 1.995 178.018 175.900 0.206 0.000 1.137 1799 Y CA 4.001 62.277 58.100 0.294 0.000 1.202 1799 Y CB -0.430 38.158 38.460 0.212 0.000 0.990 1799 Y HN -0.814 7.838 8.280 0.769 0.089 0.537 1800 E N 0.366 120.741 120.200 0.292 0.000 2.077 1800 E HA -0.368 4.097 4.350 0.192 0.000 0.193 1800 E C 2.248 178.939 176.600 0.151 0.000 0.989 1800 E CA 3.196 59.710 56.400 0.190 0.000 0.800 1800 E CB -0.186 29.599 29.700 0.141 0.000 0.746 1800 E HN -0.442 7.988 8.360 0.313 0.118 0.452 1801 V N -0.931 119.051 119.914 0.113 0.000 2.488 1801 V HA -0.301 3.903 4.120 0.140 0.000 0.246 1801 V C 2.049 178.296 176.094 0.255 0.000 1.046 1801 V CA 3.910 66.291 62.300 0.135 0.000 1.053 1801 V CB -0.128 31.688 31.823 -0.012 0.000 0.679 1801 V HN -0.576 7.662 8.190 0.080 0.000 0.458 1802 W N 2.170 123.446 121.300 -0.039 0.000 2.321 1802 W HA -0.467 3.989 4.660 -0.341 0.000 0.306 1802 W C 1.162 177.648 176.519 -0.055 0.000 1.217 1802 W CA 4.279 61.504 57.345 -0.201 0.000 1.257 1802 W CB 0.001 29.211 29.460 -0.417 0.000 1.145 1802 W HN 0.171 8.423 8.180 0.120 0.000 0.509 1803 E N -3.894 116.457 120.200 0.251 0.000 2.160 1803 E HA -0.350 4.305 4.350 0.233 -0.165 0.195 1803 E C 1.429 178.054 176.600 0.042 0.000 0.991 1803 E CA 2.353 58.858 56.400 0.175 0.000 0.810 1803 E CB -0.340 29.463 29.700 0.171 0.000 0.742 1803 E HN -0.359 8.172 8.360 0.292 0.004 0.466 1804 K N -3.131 117.290 120.400 0.035 0.000 2.148 1804 K HA -0.202 4.062 4.320 -0.094 0.000 0.204 1804 K C 1.486 177.920 176.600 -0.278 0.000 1.050 1804 K CA 2.085 58.323 56.287 -0.081 0.000 0.942 1804 K CB 0.146 32.631 32.500 -0.024 0.000 0.724 1804 K HN -0.471 7.695 8.250 0.108 0.149 0.446 1805 F N -3.270 116.502 119.950 -0.298 0.000 2.749 1805 F HA 0.011 4.373 4.527 -0.275 0.000 0.300 1805 F C -0.745 174.773 175.800 -0.470 0.000 1.103 1805 F CA 1.290 59.039 58.000 -0.419 0.000 1.342 1805 F CB 1.446 40.056 39.000 -0.650 0.000 1.098 1805 F HN -0.688 7.510 8.300 0.043 0.128 0.586 1806 D N -1.876 118.369 120.400 -0.259 0.000 2.445 1806 D HA 0.330 4.916 4.640 -0.090 0.000 0.236 1806 D C -1.747 174.577 176.300 0.041 0.000 1.315 1806 D CA -0.929 52.997 54.000 -0.124 0.000 0.924 1806 D CB 2.112 42.830 40.800 -0.137 0.000 1.447 1806 D HN -0.568 7.503 8.370 -0.208 0.174 0.532 1807 P HA 0.097 4.566 4.420 0.080 0.000 0.249 1807 P C -0.759 176.584 177.300 0.072 0.000 1.229 1807 P CA 0.993 64.124 63.100 0.053 0.000 0.788 1807 P CB 0.299 32.006 31.700 0.012 0.000 1.072 1808 D N -1.878 118.570 120.400 0.080 0.000 2.349 1808 D HA -0.100 4.580 4.640 0.066 0.000 0.215 1808 D C -0.305 176.064 176.300 0.114 0.000 1.016 1808 D CA -0.387 53.664 54.000 0.084 0.000 0.870 1808 D CB 0.083 40.928 40.800 0.075 0.000 0.917 1808 D HN -0.350 7.989 8.370 0.074 0.075 0.524 1809 A N -2.264 120.651 122.820 0.158 0.000 2.860 1809 A HA -0.346 4.091 4.320 0.195 0.000 0.267 1809 A C 0.290 177.959 177.584 0.142 0.000 1.421 1809 A CA 1.130 53.262 52.037 0.158 0.000 0.831 1809 A CB -1.788 17.280 19.000 0.114 0.000 1.041 1809 A HN -0.586 7.617 8.150 0.180 0.055 0.623 1810 T N -1.629 113.042 114.554 0.196 0.000 2.867 1810 T HA -0.365 4.111 4.350 0.211 0.000 0.268 1810 T C 0.645 175.443 174.700 0.163 0.000 1.057 1810 T CA 1.726 63.969 62.100 0.238 0.000 1.136 1810 T CB 0.176 69.216 68.868 0.287 0.000 0.874 1810 T HN -0.263 8.082 8.240 0.219 0.026 0.466 1811 Q N -5.657 114.198 119.800 0.093 0.000 2.493 1811 Q HA -0.356 3.673 4.340 -0.518 0.000 0.260 1811 Q C -1.772 173.919 176.000 -0.516 0.000 0.905 1811 Q CA 0.945 56.532 55.803 -0.360 0.000 1.140 1811 Q CB -1.188 27.202 28.738 -0.579 0.000 1.435 1811 Q HN 0.269 8.708 8.270 0.315 0.021 0.581 1812 F N -4.521 115.624 119.950 0.325 0.000 2.588 1812 F HA 0.800 5.565 4.527 0.182 -0.129 0.314 1812 F C -0.648 175.266 175.800 0.191 0.000 1.069 1812 F CA -1.582 56.544 58.000 0.210 0.000 0.931 1812 F CB 3.841 42.857 39.000 0.026 0.000 1.260 1812 F HN -0.794 7.732 8.300 0.445 0.041 0.465 1813 I N -1.526 119.202 120.570 0.263 0.000 2.802 1813 I HA 0.404 4.526 4.170 -0.079 0.000 0.298 1813 I C -2.665 173.480 176.117 0.048 0.000 1.176 1813 I CA -2.225 59.056 61.300 -0.032 0.000 1.025 1813 I CB 3.876 41.637 38.000 -0.398 0.000 1.243 1813 I HN 0.166 8.585 8.210 0.348 0.000 0.424 1814 E N 6.087 126.296 120.200 0.015 0.000 2.331 1814 E HA 0.052 4.471 4.350 0.116 0.000 0.272 1814 E C 0.649 177.306 176.600 0.095 0.000 1.036 1814 E CA -0.587 55.860 56.400 0.078 0.000 0.864 1814 E CB 0.966 30.704 29.700 0.065 0.000 1.035 1814 E HN 0.222 8.563 8.360 -0.033 0.000 0.408 1815 F N 5.806 125.777 119.950 0.035 0.000 2.126 1815 F HA -0.348 4.211 4.527 0.053 0.000 0.299 1815 F C 0.829 176.650 175.800 0.035 0.000 1.096 1815 F CA 3.713 61.739 58.000 0.043 0.000 1.255 1815 F CB 0.225 39.254 39.000 0.049 0.000 0.997 1815 F HN 0.511 8.997 8.300 0.310 0.000 0.479 1816 A N -2.207 120.782 122.820 0.283 0.000 2.076 1816 A HA -0.287 4.181 4.320 0.246 0.000 0.220 1816 A C 0.517 178.101 177.584 0.001 0.000 1.160 1816 A CA 2.473 54.611 52.037 0.167 0.000 0.653 1816 A CB -0.791 18.305 19.000 0.160 0.000 0.801 1816 A HN 0.323 8.678 8.150 0.342 0.000 0.455 1817 K N -4.887 115.497 120.400 -0.027 0.000 2.358 1817 K HA 0.143 4.474 4.320 0.019 0.000 0.197 1817 K C 0.848 177.368 176.600 -0.134 0.000 1.025 1817 K CA -0.370 55.903 56.287 -0.024 0.000 1.104 1817 K CB 0.595 33.117 32.500 0.036 0.000 0.855 1817 K HN -0.580 7.501 8.250 -0.000 0.169 0.531 1818 L N 1.009 122.090 121.223 -0.236 0.000 2.027 1818 L HA -0.195 4.035 4.340 -0.183 0.000 0.206 1818 L C 0.854 177.588 176.870 -0.227 0.000 1.074 1818 L CA 2.991 57.682 54.840 -0.248 0.000 0.745 1818 L CB -0.482 41.381 42.059 -0.327 0.000 0.898 1818 L HN 0.030 7.876 8.230 -0.275 0.219 0.433 1819 S N -0.649 114.870 115.700 -0.302 0.000 2.402 1819 S HA -0.356 4.018 4.470 -0.160 0.000 0.233 1819 S C 1.292 175.816 174.600 -0.126 0.000 1.030 1819 S CA 3.609 61.696 58.200 -0.189 0.000 1.003 1819 S CB -0.964 62.137 63.200 -0.166 0.000 0.813 1819 S HN -0.337 7.703 8.310 -0.450 0.000 0.477 1820 D N 3.163 123.496 120.400 -0.112 0.000 2.084 1820 D HA -0.168 4.639 4.640 -0.028 -0.184 0.199 1820 D C 2.511 178.669 176.300 -0.237 0.000 0.981 1820 D CA 3.116 57.080 54.000 -0.061 0.000 0.841 1820 D CB -0.143 40.726 40.800 0.114 0.000 0.997 1820 D HN -0.470 7.807 8.370 -0.119 0.022 0.454 1821 F N 1.564 121.070 119.950 -0.739 0.000 2.115 1821 F HA -0.474 3.051 4.527 -1.671 0.000 0.300 1821 F C 1.874 177.359 175.800 -0.526 0.000 1.092 1821 F CA 2.895 60.222 58.000 -1.121 0.000 1.245 1821 F CB -0.032 38.250 39.000 -1.197 0.000 0.995 1821 F HN -0.302 7.761 8.300 -0.395 0.000 0.481 1822 A N -2.238 120.356 122.820 -0.377 0.000 1.958 1822 A HA -0.454 3.720 4.320 -0.244 0.000 0.221 1822 A C 0.420 177.867 177.584 -0.229 0.000 1.178 1822 A CA 3.179 55.078 52.037 -0.229 0.000 0.642 1822 A CB -0.654 18.340 19.000 -0.010 0.000 0.816 1822 A HN 0.809 8.714 8.150 -0.208 0.120 0.453 1823 D N -5.681 114.589 120.400 -0.216 0.000 2.349 1823 D HA 0.049 4.714 4.640 -0.114 -0.093 0.214 1823 D C 0.486 176.679 176.300 -0.178 0.000 1.063 1823 D CA 0.264 54.176 54.000 -0.145 0.000 0.847 1823 D CB 0.274 41.028 40.800 -0.077 0.000 0.933 1823 D HN -0.181 7.917 8.370 -0.219 0.141 0.513 1824 A N -1.289 121.331 122.820 -0.334 0.000 2.081 1824 A HA 0.011 4.269 4.320 -0.104 0.000 0.214 1824 A C 0.126 177.504 177.584 -0.344 0.000 1.158 1824 A CA 0.970 52.839 52.037 -0.279 0.000 0.724 1824 A CB 0.580 19.409 19.000 -0.285 0.000 0.826 1824 A HN 0.149 7.759 8.150 -0.489 0.246 0.463 1825 L N -2.274 118.651 121.223 -0.496 0.000 2.476 1825 L HA -0.119 4.004 4.340 -0.362 0.000 0.255 1825 L C -0.229 176.554 176.870 -0.145 0.000 1.218 1825 L CA 0.159 54.787 54.840 -0.353 0.000 0.819 1825 L CB 0.675 42.537 42.059 -0.328 0.000 1.119 1825 L HN -0.867 6.976 8.230 -0.593 0.031 0.485 1826 D N -0.432 119.928 120.400 -0.067 0.000 2.269 1826 D HA 0.385 5.008 4.640 -0.028 0.000 0.244 1826 D C -1.948 174.358 176.300 0.010 0.000 0.992 1826 D CA -2.404 51.584 54.000 -0.020 0.000 0.894 1826 D CB 0.850 41.650 40.800 0.000 0.000 1.248 1826 D HN -0.270 8.066 8.370 -0.055 0.000 0.468 1827 P HA -0.006 4.495 4.420 0.024 -0.067 0.266 1827 P C -1.547 175.775 177.300 0.036 0.000 1.186 1827 P CA -0.599 62.515 63.100 0.022 0.000 0.767 1827 P CB -0.261 31.448 31.700 0.014 0.000 0.820 1828 P HA 0.130 4.564 4.420 0.024 0.000 0.220 1828 P C -1.710 175.623 177.300 0.057 0.000 1.793 1828 P CA -0.521 62.601 63.100 0.036 0.000 0.917 1828 P CB -0.286 31.433 31.700 0.033 0.000 1.755 1829 L N -3.230 118.041 121.223 0.080 0.000 3.217 1829 L HA 0.235 4.712 4.340 0.228 0.000 0.288 1829 L C -1.280 175.678 176.870 0.146 0.000 1.202 1829 L CA -0.566 54.380 54.840 0.177 0.000 1.027 1829 L CB 1.967 44.150 42.059 0.207 0.000 1.427 1829 L HN -0.754 7.393 8.230 0.056 0.117 0.600 1830 L N 1.051 122.302 121.223 0.046 0.000 2.313 1830 L HA -0.041 4.286 4.340 -0.023 0.000 0.282 1830 L C -1.115 175.754 176.870 -0.002 0.000 1.092 1830 L CA 0.217 55.058 54.840 0.001 0.000 0.831 1830 L CB 0.179 42.226 42.059 -0.020 0.000 1.159 1830 L HN -0.652 7.599 8.230 0.034 0.000 0.442 1831 I N 8.356 128.923 120.570 -0.005 0.000 2.371 1831 I HA 0.087 4.236 4.170 -0.034 0.000 0.282 1831 I C -1.108 174.992 176.117 -0.029 0.000 1.031 1831 I CA -1.142 60.144 61.300 -0.023 0.000 1.180 1831 I CB 0.742 38.730 38.000 -0.019 0.000 1.336 1831 I HN -0.337 7.869 8.210 -0.008 0.000 0.467 1832 A N 7.892 130.696 122.820 -0.027 0.000 2.466 1832 A HA -0.007 4.297 4.320 -0.027 0.000 0.238 1832 A C -0.582 176.989 177.584 -0.022 0.000 1.074 1832 A CA 0.178 52.200 52.037 -0.024 0.000 0.774 1832 A CB 0.763 19.752 19.000 -0.019 0.000 1.015 1832 A HN 0.390 8.524 8.150 -0.026 0.000 0.498 1833 K N 0.957 121.346 120.400 -0.019 0.000 2.090 1833 K HA 0.251 4.653 4.320 -0.015 -0.091 0.250 1833 K C -1.608 174.986 176.600 -0.009 0.000 1.004 1833 K CA -1.923 54.355 56.287 -0.014 0.000 0.919 1833 K CB -0.086 32.407 32.500 -0.013 0.000 1.045 1833 K HN 0.134 8.372 8.250 -0.019 0.000 0.471 1834 P HA 0.258 4.676 4.420 -0.003 0.000 0.236 1834 P C -1.460 175.840 177.300 -0.001 0.000 1.709 1834 P CA -0.682 62.417 63.100 -0.002 0.000 0.942 1834 P CB -0.658 31.044 31.700 0.004 0.000 1.615 1835 N N 2.989 121.685 118.700 -0.007 0.000 2.950 1835 N HA -0.181 4.558 4.740 -0.002 0.000 0.313 1835 N C -0.316 175.193 175.510 -0.001 0.000 1.213 1835 N CA 0.711 53.758 53.050 -0.006 0.000 1.184 1835 N CB -1.556 36.921 38.487 -0.016 0.000 1.454 1835 N HN -0.318 7.975 8.380 -0.011 0.081 0.532 1836 K N 1.539 121.946 120.400 0.011 0.000 2.186 1836 K HA -0.117 4.208 4.320 0.009 0.000 0.202 1836 K C 1.198 177.828 176.600 0.050 0.000 1.052 1836 K CA 2.232 58.534 56.287 0.025 0.000 0.965 1836 K CB 0.521 33.044 32.500 0.038 0.000 0.746 1836 K HN 0.337 8.538 8.250 0.012 0.057 0.457 1837 V N 0.459 120.397 119.914 0.040 0.000 2.295 1837 V HA -0.533 3.624 4.120 0.062 0.000 0.246 1837 V C 1.757 177.873 176.094 0.037 0.000 1.049 1837 V CA 4.670 66.996 62.300 0.044 0.000 1.024 1837 V CB -0.529 31.310 31.823 0.028 0.000 0.648 1837 V HN 0.033 8.239 8.190 0.028 0.000 0.447 1838 Q N -2.484 117.325 119.800 0.015 0.000 2.268 1838 Q HA -0.282 4.054 4.340 -0.006 0.000 0.210 1838 Q C 2.329 178.333 176.000 0.007 0.000 0.988 1838 Q CA 2.990 58.791 55.803 -0.004 0.000 0.883 1838 Q CB -0.623 28.096 28.738 -0.031 0.000 0.911 1838 Q HN 0.584 8.859 8.270 0.009 0.000 0.430 1839 L N -3.322 117.923 121.223 0.038 0.000 2.131 1839 L HA -0.213 4.165 4.340 0.064 0.000 0.206 1839 L C 1.679 178.633 176.870 0.139 0.000 1.087 1839 L CA 1.865 56.753 54.840 0.080 0.000 0.767 1839 L CB -0.182 41.916 42.059 0.065 0.000 0.917 1839 L HN -0.568 7.513 8.230 0.037 0.172 0.441 1840 I N -1.618 119.035 120.570 0.138 0.000 2.286 1840 I HA -0.467 3.821 4.170 0.196 0.000 0.245 1840 I C 2.351 178.520 176.117 0.086 0.000 1.104 1840 I CA 3.268 64.653 61.300 0.142 0.000 1.397 1840 I CB -0.281 37.791 38.000 0.120 0.000 1.072 1840 I HN -0.232 7.931 8.210 0.112 0.114 0.417 1841 A N 0.395 123.250 122.820 0.057 0.000 2.024 1841 A HA -0.195 4.144 4.320 0.031 0.000 0.220 1841 A C 0.715 178.319 177.584 0.034 0.000 1.164 1841 A CA 3.002 55.059 52.037 0.034 0.000 0.643 1841 A CB -0.178 18.831 19.000 0.016 0.000 0.806 1841 A HN 0.265 8.448 8.150 0.054 0.000 0.451 1842 M N -6.388 113.239 119.600 0.045 0.000 2.771 1842 M HA 0.251 4.752 4.480 0.035 0.000 0.341 1842 M C -0.860 175.496 176.300 0.094 0.000 1.226 1842 M CA -1.499 53.829 55.300 0.047 0.000 0.955 1842 M CB 0.054 32.659 32.600 0.009 0.000 1.318 1842 M HN -0.774 7.412 8.290 0.055 0.137 0.514 1843 D N 2.725 123.188 120.400 0.105 0.000 2.793 1843 D HA -0.277 4.480 4.640 0.195 0.000 0.230 1843 D C -0.396 175.985 176.300 0.134 0.000 1.139 1843 D CA 1.716 55.797 54.000 0.136 0.000 0.838 1843 D CB 0.387 41.242 40.800 0.093 0.000 1.149 1843 D HN -0.584 7.684 8.370 0.085 0.153 0.526 1844 L N 7.619 128.952 121.223 0.182 0.000 2.312 1844 L HA 0.240 4.665 4.340 0.143 0.000 0.281 1844 L C -1.799 175.166 176.870 0.158 0.000 1.070 1844 L CA -2.485 52.460 54.840 0.175 0.000 0.805 1844 L CB -0.535 41.662 42.059 0.229 0.000 1.174 1844 L HN 0.199 8.567 8.230 0.230 0.000 0.434 1845 P HA -0.159 4.314 4.420 0.088 0.000 0.259 1845 P C -1.086 176.305 177.300 0.153 0.000 1.155 1845 P CA 0.629 63.796 63.100 0.112 0.000 0.759 1845 P CB 0.296 32.050 31.700 0.089 0.000 0.753 1846 M N 2.176 121.854 119.600 0.130 0.000 2.268 1846 M HA 0.111 4.705 4.480 0.190 0.000 0.344 1846 M C -0.527 175.850 176.300 0.128 0.000 1.106 1846 M CA -0.543 54.844 55.300 0.144 0.000 1.010 1846 M CB 1.644 34.306 32.600 0.103 0.000 1.649 1846 M HN -0.085 8.263 8.290 0.097 0.000 0.443 1847 V N 0.711 120.719 119.914 0.156 0.000 3.556 1847 V HA 0.261 4.447 4.120 0.110 0.000 0.292 1847 V C 0.285 176.399 176.094 0.032 0.000 1.030 1847 V CA -2.228 60.138 62.300 0.110 0.000 1.009 1847 V CB 0.307 32.212 31.823 0.136 0.000 1.242 1847 V HN 0.619 8.853 8.190 0.197 0.074 0.431 1848 S N 1.366 117.050 115.700 -0.027 0.000 4.684 1848 S HA -0.340 4.107 4.470 -0.038 0.000 0.564 1848 S C 1.530 176.118 174.600 -0.019 0.000 0.942 1848 S CA 1.105 59.276 58.200 -0.048 0.000 1.089 1848 S CB 0.256 63.388 63.200 -0.113 0.000 1.736 1848 S HN 0.228 8.515 8.310 -0.038 0.000 0.387 1849 G N 4.010 112.802 108.800 -0.012 0.000 3.310 1849 G HA2 -0.420 3.536 3.960 -0.006 0.000 0.296 1849 G HA3 -0.420 3.533 3.960 -0.012 0.000 0.296 1849 G C -0.107 174.793 174.900 0.000 0.000 1.298 1849 G CA 2.211 47.307 45.100 -0.007 0.000 1.181 1849 G HN 0.561 8.843 8.290 -0.014 0.000 0.764 1850 D N 0.598 121.001 120.400 0.005 0.000 2.656 1850 D HA 0.117 4.779 4.640 0.036 0.000 0.303 1850 D C -1.854 174.475 176.300 0.048 0.000 1.199 1850 D CA -0.433 53.584 54.000 0.029 0.000 0.797 1850 D CB 0.931 41.746 40.800 0.024 0.000 1.170 1850 D HN -0.036 8.276 8.370 -0.007 0.055 0.509 1851 R N -0.474 120.067 120.500 0.068 0.000 2.633 1851 R HA 0.213 4.623 4.340 0.117 0.000 0.255 1851 R C -2.649 173.750 176.300 0.165 0.000 1.106 1851 R CA -0.256 55.899 56.100 0.091 0.000 0.959 1851 R CB 3.751 34.044 30.300 -0.011 0.000 1.259 1851 R HN -0.707 7.604 8.270 0.069 0.000 0.453 1852 I N 1.464 122.182 120.570 0.246 0.000 2.525 1852 I HA 0.251 4.594 4.170 0.288 0.000 0.301 1852 I C -1.825 174.547 176.117 0.424 0.000 0.992 1852 I CA -1.433 60.051 61.300 0.306 0.000 1.162 1852 I CB 2.969 41.133 38.000 0.273 0.000 1.332 1852 I HN 0.675 9.023 8.210 0.229 0.000 0.458 1853 H N 5.256 124.524 119.070 0.329 0.000 2.690 1853 H HA 0.161 4.864 4.556 0.244 0.000 0.314 1853 H C 0.439 175.787 175.328 0.032 0.000 1.069 1853 H CA 0.974 57.156 56.048 0.223 0.000 1.436 1853 H CB 1.355 31.241 29.762 0.206 0.000 1.462 1853 H HN 0.535 9.077 8.280 0.436 0.000 0.511 1854 C N 7.574 126.854 119.300 -0.034 0.000 2.429 1854 C HA -0.329 4.121 4.460 -0.017 0.000 0.277 1854 C C 1.504 176.424 174.990 -0.116 0.000 1.262 1854 C CA 3.107 62.005 59.018 -0.200 0.000 1.733 1854 C CB -0.250 26.971 27.740 -0.866 0.000 2.010 1854 C HN 0.180 8.160 8.230 -0.416 0.000 0.483 1855 L N -1.768 119.468 121.223 0.021 0.000 2.081 1855 L HA -0.489 3.787 4.340 -0.107 0.000 0.212 1855 L C 2.115 179.013 176.870 0.048 0.000 1.080 1855 L CA 3.098 57.922 54.840 -0.027 0.000 0.754 1855 L CB -0.910 41.104 42.059 -0.075 0.000 0.893 1855 L HN -0.707 7.675 8.230 0.254 0.000 0.433 1856 D N -0.679 119.771 120.400 0.084 0.000 2.103 1856 D HA -0.193 4.530 4.640 0.138 0.000 0.199 1856 D C 2.138 178.542 176.300 0.174 0.000 0.978 1856 D CA 2.839 56.920 54.000 0.136 0.000 0.829 1856 D CB -0.069 40.824 40.800 0.156 0.000 0.981 1856 D HN -0.473 7.863 8.370 0.132 0.113 0.464 1857 I N -0.150 120.505 120.570 0.143 0.000 2.208 1857 I HA -0.529 3.779 4.170 0.229 0.000 0.245 1857 I C 1.976 178.088 176.117 -0.009 0.000 1.097 1857 I CA 4.231 65.600 61.300 0.115 0.000 1.363 1857 I CB -0.097 37.977 38.000 0.123 0.000 1.051 1857 I HN -0.119 8.104 8.210 0.143 0.073 0.413 1858 L N -0.331 120.793 121.223 -0.165 0.000 2.017 1858 L HA -0.356 3.646 4.340 -0.563 0.000 0.208 1858 L C 1.636 178.438 176.870 -0.113 0.000 1.073 1858 L CA 3.227 57.845 54.840 -0.371 0.000 0.745 1858 L CB -0.501 41.219 42.059 -0.564 0.000 0.894 1858 L HN 0.333 8.362 8.230 -0.153 0.109 0.432 1859 F N -0.650 119.264 119.950 -0.060 0.000 2.075 1859 F HA -0.255 4.265 4.527 -0.011 0.000 0.297 1859 F C 1.906 177.748 175.800 0.071 0.000 1.113 1859 F CA 2.926 60.926 58.000 0.001 0.000 1.218 1859 F CB -0.428 38.568 39.000 -0.006 0.000 0.984 1859 F HN -0.399 7.983 8.300 0.137 0.000 0.472 1860 A N -0.913 122.129 122.820 0.369 0.000 1.948 1860 A HA -0.352 4.098 4.320 0.216 0.000 0.220 1860 A C 2.130 179.882 177.584 0.280 0.000 1.177 1860 A CA 3.158 55.372 52.037 0.295 0.000 0.636 1860 A CB -1.097 18.085 19.000 0.304 0.000 0.815 1860 A HN 0.372 8.730 8.150 0.346 0.000 0.449 1861 F N -4.082 115.898 119.950 0.051 0.000 2.325 1861 F HA -0.138 4.404 4.527 0.025 0.000 0.299 1861 F C 1.737 177.530 175.800 -0.013 0.000 1.090 1861 F CA 2.571 60.578 58.000 0.010 0.000 1.392 1861 F CB -0.268 38.725 39.000 -0.012 0.000 1.053 1861 F HN -0.320 8.222 8.300 0.577 0.105 0.521 1862 T N -2.188 112.458 114.554 0.153 0.000 2.896 1862 T HA -0.282 4.091 4.350 0.039 0.000 0.263 1862 T C 1.633 176.394 174.700 0.103 0.000 1.050 1862 T CA 3.301 65.444 62.100 0.071 0.000 1.140 1862 T CB 0.054 68.915 68.868 -0.011 0.000 0.877 1862 T HN -0.149 8.050 8.240 0.186 0.152 0.457 1863 K N 1.031 121.522 120.400 0.151 0.000 2.031 1863 K HA -0.298 4.090 4.320 0.113 0.000 0.205 1863 K C 1.718 178.344 176.600 0.042 0.000 1.049 1863 K CA 3.389 59.744 56.287 0.113 0.000 0.939 1863 K CB -0.058 32.517 32.500 0.126 0.000 0.717 1863 K HN 0.107 8.481 8.250 0.207 0.000 0.438 1864 R N -1.174 119.329 120.500 0.005 0.000 2.103 1864 R HA -0.333 3.978 4.340 -0.049 0.000 0.242 1864 R C 1.557 177.824 176.300 -0.055 0.000 1.142 1864 R CA 3.094 59.157 56.100 -0.061 0.000 0.960 1864 R CB 0.003 30.195 30.300 -0.181 0.000 0.858 1864 R HN -0.156 8.130 8.270 0.027 0.000 0.439 1865 V N -4.137 115.754 119.914 -0.038 0.000 3.129 1865 V HA -0.213 3.886 4.120 -0.035 0.000 0.259 1865 V C 0.569 176.666 176.094 0.005 0.000 1.116 1865 V CA 1.600 63.888 62.300 -0.020 0.000 1.127 1865 V CB 0.486 32.307 31.823 -0.004 0.000 0.742 1865 V HN -0.614 7.547 8.190 -0.022 0.016 0.474 1866 L N -1.145 120.090 121.223 0.020 0.000 2.556 1866 L HA 0.229 4.585 4.340 0.026 0.000 0.226 1866 L C 0.238 177.121 176.870 0.022 0.000 1.089 1866 L CA -0.375 54.483 54.840 0.030 0.000 0.864 1866 L CB 1.940 44.031 42.059 0.053 0.000 1.067 1866 L HN -0.470 7.575 8.230 0.023 0.199 0.477 1867 G N -1.460 107.348 108.800 0.014 0.000 3.155 1867 G HA2 -0.156 3.812 3.960 0.013 0.000 0.213 1867 G HA3 -0.156 3.806 3.960 0.003 0.000 0.213 1867 G C 0.096 174.996 174.900 0.001 0.000 1.196 1867 G CA 0.835 45.940 45.100 0.008 0.000 0.846 1867 G HN 0.207 8.315 8.290 0.009 0.188 0.516 1868 E N -0.406 119.795 120.200 0.001 0.000 2.022 1868 E HA -0.147 4.199 4.350 -0.006 0.000 0.190 1868 E C 0.173 176.774 176.600 0.001 0.000 0.973 1868 E CA 1.557 57.956 56.400 -0.002 0.000 0.816 1868 E CB 0.571 30.270 29.700 -0.002 0.000 0.781 1868 E HN 0.046 8.265 8.360 0.005 0.145 0.456 1869 S N -2.294 113.409 115.700 0.005 0.000 2.593 1869 S HA 0.204 4.677 4.470 0.005 0.000 0.178 1869 S C -0.739 173.866 174.600 0.009 0.000 1.114 1869 S CA -0.209 57.994 58.200 0.005 0.000 1.199 1869 S CB 0.660 63.861 63.200 0.003 0.000 1.564 1869 S HN -0.280 8.034 8.310 0.007 0.000 0.407 1870 G N 1.312 110.120 108.800 0.012 0.000 2.657 1870 G HA2 -0.035 3.933 3.960 0.014 0.000 0.303 1870 G HA3 -0.035 3.936 3.960 0.018 0.000 0.303 1870 G C -1.644 173.269 174.900 0.022 0.000 1.457 1870 G CA 0.679 45.788 45.100 0.016 0.000 0.982 1870 G HN -0.719 7.578 8.290 0.012 0.000 0.583 1871 E N 0.659 120.872 120.200 0.021 0.000 3.799 1871 E HA -0.448 3.916 4.350 0.023 0.000 0.320 1871 E C 1.013 177.626 176.600 0.022 0.000 0.760 1871 E CA 2.054 58.469 56.400 0.026 0.000 1.153 1871 E CB -0.351 29.372 29.700 0.039 0.000 1.589 1871 E HN 0.401 8.772 8.360 0.018 0.000 0.448 1872 M N -5.351 114.260 119.600 0.017 0.000 2.476 1872 M HA -0.118 4.370 4.480 0.014 0.000 0.262 1872 M C 0.481 176.786 176.300 0.008 0.000 1.079 1872 M CA 2.955 58.263 55.300 0.012 0.000 1.104 1872 M CB -0.521 32.084 32.600 0.009 0.000 1.409 1872 M HN 0.054 8.218 8.290 0.016 0.136 0.467 1873 D N -0.015 120.390 120.400 0.008 0.000 2.234 1873 D HA -0.091 4.552 4.640 0.004 0.000 0.205 1873 D C 1.000 177.303 176.300 0.005 0.000 0.962 1873 D CA 2.762 56.765 54.000 0.006 0.000 0.855 1873 D CB -0.439 40.364 40.800 0.005 0.000 0.951 1873 D HN 0.271 8.599 8.370 0.010 0.048 0.500 1874 A N -1.002 121.823 122.820 0.008 0.000 2.042 1874 A HA -0.237 4.087 4.320 0.006 0.000 0.222 1874 A C 1.296 178.881 177.584 0.002 0.000 1.167 1874 A CA 2.514 54.555 52.037 0.007 0.000 0.649 1874 A CB -0.501 18.505 19.000 0.011 0.000 0.809 1874 A HN -0.516 7.502 8.150 0.011 0.138 0.457 1875 L N -4.605 116.618 121.223 0.001 0.000 2.179 1875 L HA -0.158 4.179 4.340 -0.005 0.000 0.208 1875 L C 2.136 179.004 176.870 -0.002 0.000 1.096 1875 L CA 2.592 57.430 54.840 -0.003 0.000 0.779 1875 L CB -0.179 41.878 42.059 -0.003 0.000 0.922 1875 L HN -0.715 7.483 8.230 0.003 0.034 0.443 1876 R N -0.028 120.471 120.500 -0.001 0.000 2.241 1876 R HA -0.304 4.035 4.340 -0.002 0.000 0.224 1876 R C 2.106 178.405 176.300 -0.001 0.000 1.101 1876 R CA 2.613 58.712 56.100 -0.001 0.000 0.995 1876 R CB -0.622 29.678 30.300 0.000 0.000 0.870 1876 R HN -0.101 8.049 8.270 0.001 0.120 0.463 1877 I N -1.598 118.972 120.570 -0.001 0.000 2.761 1877 I HA -0.076 4.249 4.170 -0.001 -0.155 0.261 1877 I C 1.218 177.334 176.117 -0.003 0.000 1.198 1877 I CA -0.174 61.125 61.300 -0.001 0.000 1.482 1877 I CB -1.385 36.614 38.000 -0.000 0.000 1.100 1877 I HN -0.537 7.516 8.210 -0.000 0.157 0.445 1878 Q N 0.080 119.877 119.800 -0.004 0.000 2.226 1878 Q HA -0.309 4.028 4.340 -0.006 0.000 0.204 1878 Q C 1.085 177.082 176.000 -0.004 0.000 0.975 1878 Q CA 2.577 58.377 55.803 -0.005 0.000 0.866 1878 Q CB -0.225 28.508 28.738 -0.007 0.000 0.915 1878 Q HN -0.272 7.824 8.270 -0.004 0.172 0.440 1879 M N -2.338 117.260 119.600 -0.004 0.000 2.110 1879 M HA -0.353 4.125 4.480 -0.003 0.000 0.257 1879 M C 2.048 178.346 176.300 -0.003 0.000 1.071 1879 M CA 2.736 58.034 55.300 -0.003 0.000 1.096 1879 M CB -0.183 32.415 32.600 -0.002 0.000 1.300 1879 M HN -0.649 7.612 8.290 -0.003 0.028 0.411 1880 E N -3.180 117.019 120.200 -0.002 0.000 2.118 1880 E HA -0.179 4.170 4.350 -0.002 0.000 0.195 1880 E C -0.330 176.268 176.600 -0.003 0.000 0.992 1880 E CA 0.642 57.041 56.400 -0.002 0.000 0.804 1880 E CB 0.062 29.761 29.700 -0.002 0.000 0.741 1880 E HN -0.171 8.188 8.360 -0.002 0.000 0.458 1881 E N -3.783 116.415 120.200 -0.003 0.000 8.039 1881 E HA -0.346 4.001 4.350 -0.005 0.000 0.466 1881 E C -1.507 175.091 176.600 -0.003 0.000 0.756 1881 E CA 0.994 57.392 56.400 -0.004 0.000 1.317 1881 E CB 0.439 30.137 29.700 -0.004 0.000 0.985 1881 E HN -0.630 7.626 8.360 -0.003 0.102 0.302 1882 R N 0.000 120.498 120.500 -0.004 0.000 2.786 1882 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 1882 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1882 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 1882 R HN 0.000 8.267 8.270 -0.004 0.000 0.535