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 2kbi_1_A DATA FIRST_RESID -4 DATA SEQUENCE GPGSXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXENF SVATEESTEP LSEDDFDMFY DATA SEQUENCE EIWEKFDPEA TQFIEYSVLS DFADALSEPL RIAKPNQISL INMDLPMVSG DATA SEQUENCE DRIHCMDILF AFTKRVLGES 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.905 3.960 -0.091 0.000 0.244 -4 G C 0.000 174.822 174.900 -0.130 0.000 0.946 -4 G CA 0.000 45.032 45.100 -0.113 0.000 0.502 -3 P HA 0.155 4.492 4.420 -0.138 0.000 0.274 -3 P C -0.188 177.077 177.300 -0.058 0.000 1.256 -3 P CA -0.269 62.718 63.100 -0.188 0.000 0.795 -3 P CB 1.226 32.668 31.700 -0.429 0.000 1.038 -2 G N -1.764 107.035 108.800 -0.002 0.000 2.537 -2 G HA2 0.008 3.985 3.960 0.029 0.000 0.297 -2 G HA3 0.008 3.986 3.960 0.030 0.000 0.297 -2 G C -1.434 173.521 174.900 0.092 0.000 1.310 -2 G CA -1.062 44.061 45.100 0.038 0.000 1.027 -2 G HN -0.144 8.140 8.290 -0.009 0.000 0.505 1774 N N 1.115 119.844 118.700 0.047 0.000 2.244 1774 N HA -0.123 4.529 4.740 -0.146 0.000 0.183 1774 N C 1.321 176.625 175.510 -0.344 0.000 1.016 1774 N CA 1.189 54.171 53.050 -0.114 0.000 0.866 1774 N CB 0.972 39.395 38.487 -0.107 0.000 0.980 1774 N HN 0.047 8.405 8.380 0.038 0.044 0.430 1775 F N -5.749 114.202 119.950 0.001 0.000 2.834 1775 F HA -0.408 4.120 4.527 0.001 0.000 0.433 1775 F C -0.812 174.989 175.800 0.001 0.000 0.584 1775 F CA 1.421 59.422 58.000 0.001 0.000 0.852 1775 F CB -2.089 36.911 39.000 0.001 0.000 1.537 1775 F HN -0.552 7.792 8.300 0.133 0.035 0.276 1776 S N 1.464 116.960 115.700 -0.340 0.000 2.661 1776 S HA 0.057 4.496 4.470 -0.051 0.000 0.265 1776 S C 0.653 175.204 174.600 -0.081 0.000 1.225 1776 S CA -0.258 57.824 58.200 -0.197 0.000 0.986 1776 S CB 1.150 64.151 63.200 -0.332 0.000 1.008 1776 S HN -0.395 7.498 8.310 -0.638 0.034 0.565 1777 V N -0.684 119.200 119.914 -0.050 0.000 3.451 1777 V HA 0.232 4.335 4.120 -0.029 0.000 0.288 1777 V C -0.873 175.202 176.094 -0.032 0.000 1.502 1777 V CA -0.009 62.275 62.300 -0.027 0.000 1.026 1777 V CB 0.118 31.939 31.823 -0.003 0.000 0.840 1777 V HN 0.129 8.290 8.190 -0.050 0.000 0.437 1778 A N 0.727 123.521 122.820 -0.045 0.000 2.524 1778 A HA 0.428 4.730 4.320 -0.031 0.000 0.289 1778 A C -1.994 175.560 177.584 -0.051 0.000 1.248 1778 A CA 0.216 52.231 52.037 -0.037 0.000 0.712 1778 A CB 2.135 21.122 19.000 -0.021 0.000 1.312 1778 A HN -0.498 7.615 8.150 -0.062 0.000 0.441 1779 T N -2.259 112.273 114.554 -0.037 0.000 2.804 1779 T HA 0.178 4.499 4.350 -0.049 0.000 0.290 1779 T C -0.610 174.076 174.700 -0.022 0.000 1.099 1779 T CA -0.336 61.742 62.100 -0.037 0.000 1.011 1779 T CB 0.965 69.812 68.868 -0.035 0.000 1.291 1779 T HN -0.425 7.799 8.240 -0.027 0.000 0.523 1780 E N 0.222 120.411 120.200 -0.019 0.000 2.606 1780 E HA 0.157 4.502 4.350 -0.007 0.000 0.224 1780 E C -0.746 175.850 176.600 -0.006 0.000 0.930 1780 E CA -0.215 56.179 56.400 -0.010 0.000 1.125 1780 E CB 0.454 30.149 29.700 -0.007 0.000 1.123 1780 E HN 0.200 8.546 8.360 -0.023 0.000 0.522 1781 E N 2.680 122.876 120.200 -0.007 0.000 2.220 1781 E HA -0.073 4.277 4.350 0.001 0.000 0.272 1781 E C -0.311 176.289 176.600 0.001 0.000 1.099 1781 E CA -0.180 56.219 56.400 -0.003 0.000 0.907 1781 E CB -0.164 29.533 29.700 -0.006 0.000 1.022 1781 E HN -0.384 7.968 8.360 -0.013 0.000 0.428 1782 S N 5.520 121.223 115.700 0.006 0.000 2.584 1782 S HA -0.002 4.473 4.470 0.008 0.000 0.270 1782 S C -0.885 173.722 174.600 0.012 0.000 1.346 1782 S CA 0.751 58.957 58.200 0.010 0.000 1.018 1782 S CB 0.619 63.829 63.200 0.016 0.000 0.899 1782 S HN 0.223 8.537 8.310 0.008 0.000 0.542 1783 T N -0.159 114.403 114.554 0.013 0.000 3.038 1783 T HA 0.256 4.613 4.350 0.011 0.000 0.344 1783 T C -1.793 172.916 174.700 0.015 0.000 1.054 1783 T CA -0.514 61.593 62.100 0.011 0.000 1.092 1783 T CB 0.211 69.082 68.868 0.006 0.000 1.031 1783 T HN 0.046 8.294 8.240 0.013 0.000 0.482 1784 E N 5.895 126.107 120.200 0.020 0.000 2.408 1784 E HA 0.404 4.764 4.350 0.017 0.000 0.275 1784 E C -2.161 174.446 176.600 0.013 0.000 0.935 1784 E CA -2.255 54.159 56.400 0.022 0.000 0.775 1784 E CB 0.490 30.216 29.700 0.043 0.000 1.277 1784 E HN 0.033 8.405 8.360 0.020 0.000 0.455 1785 P HA 0.118 4.529 4.420 -0.015 0.000 0.227 1785 P C -0.796 176.485 177.300 -0.032 0.000 1.161 1785 P CA 0.300 63.390 63.100 -0.018 0.000 0.788 1785 P CB 0.616 32.299 31.700 -0.028 0.000 0.822 1786 L N -1.930 119.275 121.223 -0.029 0.000 2.454 1786 L HA 0.231 4.623 4.340 -0.127 -0.129 0.256 1786 L C -0.446 176.417 176.870 -0.010 0.000 1.136 1786 L CA -0.799 53.995 54.840 -0.077 0.000 0.804 1786 L CB 1.874 43.853 42.059 -0.133 0.000 1.181 1786 L HN -0.774 7.415 8.230 0.001 0.042 0.469 1787 S N -1.737 113.940 115.700 -0.038 0.000 2.697 1787 S HA 0.231 4.768 4.470 0.112 0.000 0.289 1787 S C -0.010 174.669 174.600 0.132 0.000 1.149 1787 S CA -1.410 56.825 58.200 0.057 0.000 0.850 1787 S CB 3.137 66.352 63.200 0.026 0.000 1.151 1787 S HN 0.339 8.897 8.310 -0.156 -0.341 0.491 1788 E N 0.447 120.765 120.200 0.197 0.000 2.160 1788 E HA -0.334 4.293 4.350 0.460 0.000 0.195 1788 E C 1.312 178.028 176.600 0.194 0.000 0.991 1788 E CA 3.125 59.684 56.400 0.265 0.000 0.810 1788 E CB -0.196 29.603 29.700 0.165 0.000 0.742 1788 E HN 0.604 9.051 8.360 0.145 0.000 0.466 1789 D N -2.268 118.187 120.400 0.091 0.000 2.178 1789 D HA -0.238 4.452 4.640 0.083 0.000 0.201 1789 D C 1.918 178.220 176.300 0.004 0.000 0.980 1789 D CA 3.164 57.196 54.000 0.054 0.000 0.842 1789 D CB -0.017 40.799 40.800 0.027 0.000 0.948 1789 D HN -0.451 7.938 8.370 0.073 0.025 0.472 1790 D N -0.411 119.923 120.400 -0.111 0.000 2.097 1790 D HA -0.233 4.319 4.640 -0.147 0.000 0.197 1790 D C 2.253 178.390 176.300 -0.272 0.000 0.984 1790 D CA 3.514 57.360 54.000 -0.258 0.000 0.826 1790 D CB -0.259 40.248 40.800 -0.488 0.000 0.973 1790 D HN -0.598 7.579 8.370 -0.113 0.125 0.460 1791 F N -1.248 118.678 119.950 -0.041 0.000 2.146 1791 F HA -0.346 3.997 4.527 -0.307 0.000 0.298 1791 F C 1.754 177.518 175.800 -0.061 0.000 1.096 1791 F CA 3.731 61.637 58.000 -0.156 0.000 1.275 1791 F CB -0.727 38.213 39.000 -0.100 0.000 1.008 1791 F HN -0.954 7.164 8.300 -0.302 0.000 0.480 1792 D N -0.498 120.062 120.400 0.267 0.000 2.104 1792 D HA -0.375 4.511 4.640 0.409 0.000 0.194 1792 D C 2.342 178.777 176.300 0.225 0.000 0.994 1792 D CA 3.648 57.816 54.000 0.279 0.000 0.830 1792 D CB 0.257 41.181 40.800 0.205 0.000 0.959 1792 D HN -0.039 8.486 8.370 0.258 0.000 0.452 1793 M N -0.055 119.633 119.600 0.147 0.000 2.080 1793 M HA -0.372 4.185 4.480 0.127 0.000 0.260 1793 M C 1.127 177.534 176.300 0.179 0.000 1.068 1793 M CA 3.103 58.480 55.300 0.128 0.000 1.109 1793 M CB -0.631 32.007 32.600 0.064 0.000 1.342 1793 M HN -0.274 8.081 8.290 0.107 0.000 0.405 1794 F N 1.014 120.965 119.950 0.001 0.000 2.069 1794 F HA -0.508 4.111 4.527 0.155 0.000 0.298 1794 F C 1.305 177.230 175.800 0.210 0.000 1.113 1794 F CA 4.736 62.764 58.000 0.046 0.000 1.214 1794 F CB 0.078 38.983 39.000 -0.160 0.000 0.978 1794 F HN 0.098 8.516 8.300 0.197 0.000 0.474 1795 Y N -3.075 117.511 120.300 0.477 0.000 2.293 1795 Y HA -0.424 4.364 4.550 0.397 0.000 0.291 1795 Y C 2.437 178.510 175.900 0.288 0.000 1.137 1795 Y CA 2.061 60.376 58.100 0.359 0.000 1.202 1795 Y CB -0.959 37.659 38.460 0.264 0.000 0.990 1795 Y HN 0.148 8.510 8.280 0.136 0.000 0.537 1796 E N 0.227 120.644 120.200 0.362 0.000 2.051 1796 E HA -0.325 4.159 4.350 0.224 0.000 0.192 1796 E C 2.260 178.997 176.600 0.228 0.000 0.991 1796 E CA 3.141 59.688 56.400 0.244 0.000 0.799 1796 E CB 0.010 29.817 29.700 0.179 0.000 0.748 1796 E HN -0.378 8.189 8.360 0.345 0.000 0.449 1797 I N -1.692 119.028 120.570 0.250 0.000 2.315 1797 I HA -0.235 4.073 4.170 0.231 0.000 0.248 1797 I C 2.022 178.414 176.117 0.458 0.000 1.117 1797 I CA 1.537 63.018 61.300 0.301 0.000 1.404 1797 I CB -0.754 37.385 38.000 0.233 0.000 1.071 1797 I HN -0.357 7.994 8.210 0.235 0.000 0.419 1798 W N 1.281 122.724 121.300 0.239 0.000 2.321 1798 W HA -0.541 4.012 4.660 -0.179 0.000 0.306 1798 W C 1.095 177.661 176.519 0.079 0.000 1.217 1798 W CA 3.831 61.193 57.345 0.029 0.000 1.257 1798 W CB -0.225 29.192 29.460 -0.072 0.000 1.145 1798 W HN 0.347 8.819 8.180 0.486 0.000 0.509 1799 E N -1.634 118.643 120.200 0.128 0.000 2.267 1799 E HA -0.375 4.122 4.350 -0.030 -0.165 0.197 1799 E C 1.454 177.979 176.600 -0.124 0.000 0.998 1799 E CA 2.373 58.777 56.400 0.006 0.000 0.830 1799 E CB -0.349 29.408 29.700 0.095 0.000 0.751 1799 E HN -0.643 7.897 8.360 0.301 0.000 0.491 1800 K N -3.088 117.220 120.400 -0.153 0.000 2.288 1800 K HA -0.208 3.921 4.320 -0.318 0.000 0.201 1800 K C 1.338 177.486 176.600 -0.753 0.000 1.048 1800 K CA 2.184 58.223 56.287 -0.413 0.000 0.956 1800 K CB 0.205 32.429 32.500 -0.461 0.000 0.746 1800 K HN -0.543 7.543 8.250 -0.008 0.160 0.461 1801 F N -4.103 115.663 119.950 -0.307 0.000 2.740 1801 F HA 0.094 4.476 4.527 -0.242 0.000 0.304 1801 F C -0.274 175.227 175.800 -0.498 0.000 1.098 1801 F CA 0.690 58.456 58.000 -0.390 0.000 1.258 1801 F CB 1.912 40.625 39.000 -0.479 0.000 1.061 1801 F HN -0.566 7.453 8.300 -0.231 0.142 0.598 1802 D N -0.579 119.516 120.400 -0.509 0.000 2.502 1802 D HA 0.400 4.903 4.640 -0.227 0.000 0.301 1802 D C -0.839 175.349 176.300 -0.188 0.000 1.202 1802 D CA -3.347 50.421 54.000 -0.385 0.000 0.878 1802 D CB 0.687 41.132 40.800 -0.591 0.000 1.062 1802 D HN -0.354 7.651 8.370 -0.609 0.000 0.499 1803 P HA 0.065 4.509 4.420 -0.049 -0.053 0.229 1803 P C 0.148 177.438 177.300 -0.017 0.000 1.160 1803 P CA 1.249 64.311 63.100 -0.064 0.000 0.777 1803 P CB 0.370 32.024 31.700 -0.076 0.000 0.814 1804 E N -3.287 116.908 120.200 -0.008 0.000 2.482 1804 E HA -0.073 4.288 4.350 0.019 0.000 0.196 1804 E C -0.388 176.243 176.600 0.051 0.000 1.047 1804 E CA -0.490 55.924 56.400 0.024 0.000 0.869 1804 E CB -0.898 28.822 29.700 0.033 0.000 0.836 1804 E HN 0.076 8.376 8.360 -0.029 0.043 0.520 1805 A N -2.468 120.395 122.820 0.073 0.000 2.826 1805 A HA -0.267 4.280 4.320 0.207 -0.103 0.274 1805 A C 0.761 178.409 177.584 0.106 0.000 1.443 1805 A CA 1.045 53.154 52.037 0.120 0.000 0.833 1805 A CB -1.957 17.091 19.000 0.079 0.000 1.023 1805 A HN -0.471 7.573 8.150 0.051 0.136 0.600 1806 T N -2.576 112.047 114.554 0.116 0.000 2.977 1806 T HA -0.281 4.128 4.350 0.098 0.000 0.271 1806 T C 0.968 175.600 174.700 -0.112 0.000 1.105 1806 T CA 1.344 63.509 62.100 0.107 0.000 1.116 1806 T CB 0.530 69.549 68.868 0.252 0.000 0.878 1806 T HN -0.358 8.249 8.240 0.122 -0.293 0.509 1807 Q N -7.496 112.290 119.800 -0.022 0.000 2.465 1807 Q HA -0.417 3.996 4.340 0.122 0.000 0.248 1807 Q C -1.913 173.921 176.000 -0.277 0.000 0.819 1807 Q CA 1.936 57.633 55.803 -0.177 0.000 1.219 1807 Q CB -2.676 25.843 28.738 -0.365 0.000 1.472 1807 Q HN 0.223 8.906 8.270 0.216 -0.283 0.630 1808 F N -3.791 116.431 119.950 0.454 0.000 2.577 1808 F HA 0.901 5.861 4.527 0.405 -0.190 0.318 1808 F C -0.728 175.185 175.800 0.188 0.000 1.065 1808 F CA -1.420 56.789 58.000 0.347 0.000 0.929 1808 F CB 3.436 42.562 39.000 0.210 0.000 1.237 1808 F HN -0.826 7.572 8.300 0.246 0.049 0.468 1809 I N -6.896 113.858 120.570 0.307 0.000 3.074 1809 I HA 0.542 4.735 4.170 0.038 0.000 0.310 1809 I C -2.147 174.045 176.117 0.125 0.000 1.153 1809 I CA -2.937 58.397 61.300 0.056 0.000 0.993 1809 I CB 3.500 41.355 38.000 -0.240 0.000 1.237 1809 I HN 0.237 8.711 8.210 0.440 0.000 0.443 1810 E N 0.562 120.813 120.200 0.085 0.000 2.373 1810 E HA 0.084 4.670 4.350 0.144 -0.149 0.263 1810 E C 1.162 177.846 176.600 0.140 0.000 1.073 1810 E CA -0.318 56.154 56.400 0.120 0.000 0.894 1810 E CB 1.047 30.806 29.700 0.098 0.000 1.008 1810 E HN 0.146 8.534 8.360 0.048 0.000 0.420 1811 Y N 5.182 125.524 120.300 0.069 0.000 2.333 1811 Y HA -0.404 4.203 4.550 0.095 0.000 0.290 1811 Y C 1.022 176.961 175.900 0.064 0.000 1.144 1811 Y CA 3.719 61.864 58.100 0.076 0.000 1.228 1811 Y CB 0.317 38.820 38.460 0.072 0.000 0.985 1811 Y HN 0.441 8.905 8.280 0.307 0.000 0.542 1812 S N -4.357 111.465 115.700 0.203 0.000 2.469 1812 S HA -0.179 4.383 4.470 0.153 0.000 0.238 1812 S C 0.389 175.033 174.600 0.074 0.000 0.998 1812 S CA 2.645 60.924 58.200 0.132 0.000 0.957 1812 S CB 0.023 63.289 63.200 0.110 0.000 0.764 1812 S HN 0.336 8.753 8.310 0.213 0.021 0.514 1813 V N -7.640 112.300 119.914 0.042 0.000 3.502 1813 V HA 0.405 4.550 4.120 0.043 0.000 0.288 1813 V C 0.564 176.595 176.094 -0.106 0.000 1.461 1813 V CA -1.079 61.231 62.300 0.017 0.000 1.029 1813 V CB 0.919 32.805 31.823 0.105 0.000 0.843 1813 V HN -0.524 7.530 8.190 0.047 0.164 0.438 1814 L N 2.866 124.027 121.223 -0.103 0.000 2.127 1814 L HA -0.340 3.998 4.340 -0.003 0.000 0.211 1814 L C 1.040 177.880 176.870 -0.051 0.000 1.089 1814 L CA 3.679 58.473 54.840 -0.077 0.000 0.757 1814 L CB -0.578 41.356 42.059 -0.208 0.000 0.899 1814 L HN -0.292 7.790 8.230 -0.076 0.102 0.434 1815 S N -1.892 113.743 115.700 -0.109 0.000 2.387 1815 S HA -0.243 4.254 4.470 -0.097 -0.085 0.226 1815 S C 1.599 176.143 174.600 -0.093 0.000 1.026 1815 S CA 2.790 60.936 58.200 -0.091 0.000 0.972 1815 S CB -0.551 62.613 63.200 -0.061 0.000 0.814 1815 S HN -0.139 8.076 8.310 -0.116 0.026 0.477 1816 D N 2.877 123.226 120.400 -0.084 0.000 2.117 1816 D HA -0.212 4.422 4.640 -0.010 0.000 0.198 1816 D C 1.809 177.960 176.300 -0.248 0.000 0.982 1816 D CA 2.989 56.956 54.000 -0.056 0.000 0.828 1816 D CB -0.234 40.639 40.800 0.122 0.000 0.967 1816 D HN -0.844 7.395 8.370 -0.073 0.087 0.464 1817 F N 1.175 120.631 119.950 -0.823 0.000 2.095 1817 F HA -0.449 3.291 4.527 -1.311 0.000 0.298 1817 F C 1.832 177.469 175.800 -0.273 0.000 1.104 1817 F CA 2.854 60.282 58.000 -0.953 0.000 1.232 1817 F CB -0.124 38.285 39.000 -0.986 0.000 0.987 1817 F HN 0.042 8.032 8.300 -0.518 0.000 0.475 1818 A N -1.650 120.969 122.820 -0.335 0.000 1.986 1818 A HA -0.412 3.622 4.320 -0.476 0.000 0.220 1818 A C 1.059 178.419 177.584 -0.373 0.000 1.171 1818 A CA 3.070 54.875 52.037 -0.385 0.000 0.640 1818 A CB -0.895 17.928 19.000 -0.295 0.000 0.811 1818 A HN 0.413 8.401 8.150 -0.086 0.111 0.451 1819 D N -4.512 115.737 120.400 -0.252 0.000 2.349 1819 D HA -0.010 4.523 4.640 -0.178 0.000 0.215 1819 D C 0.380 176.605 176.300 -0.125 0.000 1.016 1819 D CA 0.604 54.504 54.000 -0.167 0.000 0.870 1819 D CB 0.180 40.921 40.800 -0.099 0.000 0.917 1819 D HN -0.511 7.620 8.370 -0.220 0.107 0.524 1820 A N -1.710 121.024 122.820 -0.144 0.000 2.147 1820 A HA 0.104 4.436 4.320 0.021 0.000 0.211 1820 A C 0.549 178.086 177.584 -0.079 0.000 1.160 1820 A CA 0.558 52.580 52.037 -0.024 0.000 0.781 1820 A CB 0.559 19.678 19.000 0.197 0.000 0.842 1820 A HN -0.443 7.365 8.150 -0.262 0.185 0.475 1821 L N -2.441 118.657 121.223 -0.208 0.000 2.472 1821 L HA -0.087 4.185 4.340 -0.113 0.000 0.260 1821 L C -0.472 176.338 176.870 -0.101 0.000 1.209 1821 L CA 0.238 54.976 54.840 -0.169 0.000 0.817 1821 L CB 0.860 42.770 42.059 -0.250 0.000 1.106 1821 L HN -0.843 7.156 8.230 -0.319 0.040 0.479 1822 S N 0.731 116.394 115.700 -0.062 0.000 2.617 1822 S HA 0.082 4.519 4.470 -0.056 0.000 0.269 1822 S C -0.455 174.103 174.600 -0.070 0.000 1.292 1822 S CA -0.030 58.137 58.200 -0.054 0.000 1.010 1822 S CB 0.601 63.782 63.200 -0.031 0.000 0.944 1822 S HN -0.154 8.129 8.310 -0.045 0.000 0.536 1823 E N 1.929 122.087 120.200 -0.070 0.000 2.415 1823 E HA -0.110 4.184 4.350 -0.093 0.000 0.262 1823 E C -0.151 176.405 176.600 -0.073 0.000 1.038 1823 E CA -0.783 55.571 56.400 -0.077 0.000 0.921 1823 E CB -0.376 29.283 29.700 -0.068 0.000 0.950 1823 E HN 0.148 8.471 8.360 -0.061 0.000 0.438 1824 P HA 0.111 4.478 4.420 -0.089 0.000 0.240 1824 P C 0.351 177.591 177.300 -0.100 0.000 1.190 1824 P CA 0.873 63.918 63.100 -0.091 0.000 0.781 1824 P CB 0.766 32.412 31.700 -0.090 0.000 0.931 1825 L N -1.428 119.746 121.223 -0.081 0.000 2.275 1825 L HA -0.166 4.163 4.340 -0.019 0.000 0.215 1825 L C 0.132 176.923 176.870 -0.131 0.000 1.119 1825 L CA 0.783 55.606 54.840 -0.029 0.000 0.790 1825 L CB -0.571 41.546 42.059 0.097 0.000 0.919 1825 L HN -0.639 7.493 8.230 -0.078 0.051 0.443 1826 R N -0.462 119.936 120.500 -0.170 0.000 2.638 1826 R HA -0.249 4.075 4.340 -0.291 -0.158 0.268 1826 R C -0.911 175.206 176.300 -0.306 0.000 1.006 1826 R CA 0.121 56.077 56.100 -0.240 0.000 1.088 1826 R CB 0.324 30.526 30.300 -0.163 0.000 0.950 1826 R HN -0.743 7.422 8.270 -0.122 0.032 0.419 1827 I N 5.386 125.730 120.570 -0.377 0.000 2.464 1827 I HA 0.159 4.177 4.170 -0.254 0.000 0.277 1827 I C -1.528 174.453 176.117 -0.226 0.000 1.040 1827 I CA -1.465 59.643 61.300 -0.320 0.000 1.153 1827 I CB 1.275 39.022 38.000 -0.423 0.000 1.274 1827 I HN 0.142 8.112 8.210 -0.399 0.000 0.469 1828 A N 7.770 130.494 122.820 -0.161 0.000 2.548 1828 A HA -0.116 4.320 4.320 -0.119 -0.187 0.247 1828 A C -0.447 177.077 177.584 -0.098 0.000 1.067 1828 A CA -0.179 51.788 52.037 -0.117 0.000 0.757 1828 A CB 0.252 19.198 19.000 -0.090 0.000 0.996 1828 A HN 0.020 8.079 8.150 -0.152 0.000 0.504 1829 K N 4.256 124.606 120.400 -0.083 0.000 2.448 1829 K HA -0.025 4.348 4.320 -0.066 -0.092 0.278 1829 K C -0.966 175.607 176.600 -0.044 0.000 1.009 1829 K CA -1.222 55.029 56.287 -0.060 0.000 0.995 1829 K CB -0.067 32.405 32.500 -0.046 0.000 0.917 1829 K HN -0.149 8.434 8.250 -0.084 -0.384 0.481 1830 P HA 0.295 4.699 4.420 -0.028 0.000 0.276 1830 P C -1.964 175.311 177.300 -0.042 0.000 1.243 1830 P CA -0.309 62.773 63.100 -0.030 0.000 0.768 1830 P CB 1.190 32.880 31.700 -0.016 0.000 0.856 1831 N N 2.495 121.166 118.700 -0.049 0.000 2.159 1831 N HA 0.019 4.718 4.740 -0.067 0.000 0.217 1831 N C 1.012 176.500 175.510 -0.037 0.000 1.223 1831 N CA 0.392 53.401 53.050 -0.068 0.000 0.896 1831 N CB 0.674 39.087 38.487 -0.123 0.000 1.064 1831 N HN 0.187 8.541 8.380 -0.044 0.000 0.518 1832 Q N 0.677 120.474 119.800 -0.005 0.000 2.135 1832 Q HA -0.377 3.986 4.340 0.039 0.000 0.204 1832 Q C 1.741 177.782 176.000 0.068 0.000 0.981 1832 Q CA 3.166 58.994 55.803 0.043 0.000 0.856 1832 Q CB -0.629 28.147 28.738 0.063 0.000 0.902 1832 Q HN 0.571 8.836 8.270 -0.008 0.000 0.425 1833 I N -0.765 119.829 120.570 0.040 0.000 2.226 1833 I HA -0.409 3.795 4.170 0.057 0.000 0.245 1833 I C 2.484 178.624 176.117 0.038 0.000 1.100 1833 I CA 2.950 64.274 61.300 0.040 0.000 1.374 1833 I CB -0.665 37.347 38.000 0.021 0.000 1.057 1833 I HN -0.019 8.204 8.210 0.022 0.000 0.413 1834 S N -0.234 115.474 115.700 0.012 0.000 2.353 1834 S HA -0.294 4.178 4.470 0.004 0.000 0.222 1834 S C 1.823 176.447 174.600 0.039 0.000 1.035 1834 S CA 3.525 61.726 58.200 0.000 0.000 1.025 1834 S CB -0.337 62.832 63.200 -0.053 0.000 0.902 1834 S HN -0.750 7.478 8.310 -0.004 0.080 0.440 1835 L N 0.130 121.385 121.223 0.053 0.000 2.042 1835 L HA -0.345 4.080 4.340 0.142 0.000 0.210 1835 L C 2.971 179.979 176.870 0.231 0.000 1.076 1835 L CA 3.178 58.094 54.840 0.126 0.000 0.749 1835 L CB -0.194 41.889 42.059 0.040 0.000 0.893 1835 L HN -0.232 8.009 8.230 0.019 0.000 0.432 1836 I N -2.520 118.179 120.570 0.216 0.000 2.286 1836 I HA -0.404 3.908 4.170 0.237 0.000 0.248 1836 I C 1.147 177.339 176.117 0.124 0.000 1.115 1836 I CA 3.235 64.647 61.300 0.187 0.000 1.392 1836 I CB -0.024 38.056 38.000 0.134 0.000 1.065 1836 I HN 0.039 8.354 8.210 0.174 0.000 0.418 1837 N N -3.467 115.291 118.700 0.096 0.000 2.463 1837 N HA -0.125 4.654 4.740 0.064 0.000 0.181 1837 N C -0.196 175.362 175.510 0.081 0.000 1.078 1837 N CA 0.809 53.901 53.050 0.071 0.000 0.902 1837 N CB 0.746 39.260 38.487 0.045 0.000 0.970 1837 N HN -0.474 7.854 8.380 0.091 0.106 0.451 1838 M N -0.867 118.799 119.600 0.110 0.000 2.226 1838 M HA -0.159 4.380 4.480 0.098 0.000 0.324 1838 M C -0.750 175.633 176.300 0.137 0.000 1.112 1838 M CA 0.533 55.908 55.300 0.126 0.000 1.176 1838 M CB 0.721 33.423 32.600 0.170 0.000 1.430 1838 M HN -0.773 7.438 8.290 0.129 0.156 0.462 1839 D N -0.752 119.729 120.400 0.135 0.000 2.344 1839 D HA -0.088 4.623 4.640 0.118 0.000 0.242 1839 D C -0.124 176.276 176.300 0.167 0.000 1.159 1839 D CA -0.281 53.802 54.000 0.138 0.000 0.859 1839 D CB -1.182 39.697 40.800 0.131 0.000 0.925 1839 D HN 0.044 8.490 8.370 0.128 0.000 0.510 1840 L N 1.750 123.091 121.223 0.197 0.000 2.601 1840 L HA -0.094 4.378 4.340 0.221 0.000 0.277 1840 L C -0.278 176.706 176.870 0.190 0.000 1.219 1840 L CA -0.030 54.943 54.840 0.222 0.000 0.915 1840 L CB -0.816 41.417 42.059 0.289 0.000 1.160 1840 L HN -0.024 8.206 8.230 0.201 0.120 0.494 1841 P HA 0.279 4.764 4.420 0.109 0.000 0.289 1841 P C -1.985 175.406 177.300 0.152 0.000 1.299 1841 P CA -0.541 62.641 63.100 0.137 0.000 0.766 1841 P CB 1.529 33.302 31.700 0.122 0.000 1.226 1842 M N -1.869 117.796 119.600 0.110 0.000 2.501 1842 M HA 0.198 4.903 4.480 0.153 -0.134 0.293 1842 M C -0.176 176.162 176.300 0.064 0.000 1.192 1842 M CA -0.891 54.472 55.300 0.104 0.000 0.886 1842 M CB 3.832 36.471 32.600 0.065 0.000 1.710 1842 M HN -0.225 8.115 8.290 0.083 0.000 0.457 1843 V N -1.107 118.833 119.914 0.044 0.000 3.471 1843 V HA 0.175 4.290 4.120 -0.010 0.000 0.258 1843 V C 0.262 176.306 176.094 -0.083 0.000 1.192 1843 V CA 1.110 63.391 62.300 -0.032 0.000 1.116 1843 V CB 0.781 32.543 31.823 -0.101 0.000 0.792 1843 V HN 0.529 8.761 8.190 0.071 0.000 0.459 1844 S N -1.567 114.096 115.700 -0.061 0.000 2.684 1844 S HA 0.109 4.536 4.470 -0.072 0.000 0.268 1844 S C 0.939 175.519 174.600 -0.033 0.000 1.075 1844 S CA 0.025 58.186 58.200 -0.064 0.000 1.184 1844 S CB 1.285 64.433 63.200 -0.087 0.000 1.129 1844 S HN -0.419 7.873 8.310 -0.031 0.000 0.630 1845 G N 1.359 110.150 108.800 -0.016 0.000 2.176 1845 G HA2 -0.362 3.588 3.960 -0.018 0.000 0.253 1845 G HA3 -0.362 3.586 3.960 -0.021 0.000 0.253 1845 G C -0.488 174.405 174.900 -0.011 0.000 0.979 1845 G CA 0.673 45.763 45.100 -0.016 0.000 0.641 1845 G HN 0.425 8.711 8.290 -0.007 0.000 0.530 1846 D N -5.417 114.991 120.400 0.013 0.000 2.368 1846 D HA 0.093 4.758 4.640 0.042 0.000 0.305 1846 D C -1.332 175.032 176.300 0.107 0.000 1.143 1846 D CA 0.076 54.104 54.000 0.047 0.000 0.847 1846 D CB 1.812 42.632 40.800 0.033 0.000 1.357 1846 D HN -0.087 8.215 8.370 0.007 0.072 0.526 1847 R N -1.235 119.319 120.500 0.090 0.000 2.873 1847 R HA 0.868 5.458 4.340 0.178 -0.143 0.264 1847 R C -1.727 174.687 176.300 0.190 0.000 1.026 1847 R CA -0.929 55.252 56.100 0.134 0.000 1.002 1847 R CB 4.635 34.968 30.300 0.056 0.000 1.174 1847 R HN -0.234 8.061 8.270 0.040 0.000 0.488 1848 I N -2.212 118.530 120.570 0.286 0.000 2.686 1848 I HA 0.324 4.677 4.170 0.304 0.000 0.295 1848 I C -1.918 174.492 176.117 0.489 0.000 1.114 1848 I CA -1.817 59.684 61.300 0.335 0.000 1.038 1848 I CB 3.655 41.824 38.000 0.280 0.000 1.238 1848 I HN 0.597 8.984 8.210 0.295 0.000 0.420 1849 H N 5.293 124.577 119.070 0.356 0.000 2.582 1849 H HA 0.477 5.413 4.556 0.347 -0.171 0.345 1849 H C 1.444 176.789 175.328 0.030 0.000 1.104 1849 H CA 0.640 56.847 56.048 0.264 0.000 1.390 1849 H CB 2.314 32.213 29.762 0.228 0.000 1.461 1849 H HN 0.314 8.871 8.280 0.461 0.000 0.551 1850 C N 7.347 126.214 119.300 -0.722 0.000 2.367 1850 C HA -0.429 3.330 4.460 -1.167 0.000 0.276 1850 C C 0.960 175.519 174.990 -0.717 0.000 1.195 1850 C CA 4.584 62.974 59.018 -1.047 0.000 1.756 1850 C CB 0.101 27.022 27.740 -1.366 0.000 2.046 1850 C HN 0.669 8.538 8.230 -0.602 0.000 0.453 1851 M N -1.251 117.844 119.600 -0.842 0.000 2.213 1851 M HA -0.262 4.015 4.480 -0.338 0.000 0.263 1851 M C 1.035 177.241 176.300 -0.157 0.000 1.062 1851 M CA 2.879 57.947 55.300 -0.386 0.000 1.105 1851 M CB -0.398 32.074 32.600 -0.213 0.000 1.385 1851 M HN 0.294 7.655 8.290 -1.549 0.000 0.417 1852 D N 0.637 120.993 120.400 -0.072 0.000 2.149 1852 D HA -0.192 4.530 4.640 0.137 0.000 0.201 1852 D C 2.390 178.731 176.300 0.067 0.000 0.972 1852 D CA 4.551 58.605 54.000 0.090 0.000 0.835 1852 D CB -0.210 40.691 40.800 0.169 0.000 0.966 1852 D HN -0.414 7.831 8.370 -0.172 0.022 0.476 1853 I N 0.523 121.055 120.570 -0.063 0.000 2.142 1853 I HA -0.525 3.505 4.170 -0.233 0.000 0.240 1853 I C 1.554 177.434 176.117 -0.396 0.000 1.078 1853 I CA 4.485 65.634 61.300 -0.252 0.000 1.343 1853 I CB -0.054 37.831 38.000 -0.192 0.000 1.046 1853 I HN -0.221 7.934 8.210 -0.092 0.000 0.405 1854 L N -0.392 120.654 121.223 -0.295 0.000 1.990 1854 L HA -0.431 3.520 4.340 -0.648 0.000 0.213 1854 L C 1.454 178.222 176.870 -0.170 0.000 1.072 1854 L CA 3.303 57.838 54.840 -0.508 0.000 0.755 1854 L CB -0.574 40.985 42.059 -0.833 0.000 0.889 1854 L HN -0.108 7.978 8.230 -0.241 0.000 0.432 1855 F N -0.300 119.550 119.950 -0.167 0.000 2.065 1855 F HA -0.393 4.109 4.527 -0.041 0.000 0.298 1855 F C 1.560 177.372 175.800 0.021 0.000 1.112 1855 F CA 3.489 61.457 58.000 -0.054 0.000 1.212 1855 F CB -0.335 38.644 39.000 -0.035 0.000 0.975 1855 F HN 0.101 8.447 8.300 0.078 0.000 0.476 1856 A N -1.328 121.503 122.820 0.019 0.000 1.940 1856 A HA -0.353 3.895 4.320 -0.120 0.000 0.219 1856 A C 2.206 179.896 177.584 0.177 0.000 1.176 1856 A CA 2.883 54.946 52.037 0.043 0.000 0.631 1856 A CB -0.690 18.435 19.000 0.208 0.000 0.814 1856 A HN -0.102 8.159 8.150 0.184 0.000 0.446 1857 F N -4.229 115.691 119.950 -0.050 0.000 2.234 1857 F HA -0.104 4.397 4.527 -0.043 0.000 0.296 1857 F C 2.430 178.157 175.800 -0.122 0.000 1.089 1857 F CA -0.251 57.720 58.000 -0.047 0.000 1.343 1857 F CB -0.660 38.373 39.000 0.055 0.000 1.040 1857 F HN 0.050 8.463 8.300 0.206 0.011 0.498 1858 T N -1.190 113.366 114.554 0.005 0.000 3.014 1858 T HA -0.289 4.015 4.350 -0.078 0.000 0.263 1858 T C 1.598 176.204 174.700 -0.157 0.000 1.078 1858 T CA 3.432 65.476 62.100 -0.094 0.000 1.135 1858 T CB -0.372 68.439 68.868 -0.095 0.000 0.895 1858 T HN 0.310 8.539 8.240 -0.018 0.000 0.480 1859 K N 1.414 121.648 120.400 -0.276 0.000 2.127 1859 K HA -0.512 3.606 4.320 -0.336 0.000 0.208 1859 K C 1.653 178.159 176.600 -0.157 0.000 1.047 1859 K CA 3.964 60.064 56.287 -0.312 0.000 0.927 1859 K CB -0.059 32.170 32.500 -0.453 0.000 0.716 1859 K HN 0.057 8.101 8.250 -0.343 0.000 0.450 1860 R N -3.255 117.178 120.500 -0.112 0.000 2.080 1860 R HA -0.371 3.927 4.340 -0.070 0.000 0.236 1860 R C 2.425 178.680 176.300 -0.074 0.000 1.137 1860 R CA 3.165 59.217 56.100 -0.080 0.000 0.943 1860 R CB -0.494 29.759 30.300 -0.078 0.000 0.846 1860 R HN -0.071 8.116 8.270 -0.109 0.018 0.431 1861 V N -1.359 118.508 119.914 -0.079 0.000 2.343 1861 V HA -0.340 3.741 4.120 -0.065 0.000 0.247 1861 V C 1.812 177.871 176.094 -0.059 0.000 1.051 1861 V CA 3.007 65.265 62.300 -0.070 0.000 1.036 1861 V CB -0.211 31.564 31.823 -0.081 0.000 0.654 1861 V HN -0.734 7.404 8.190 -0.086 0.000 0.451 1862 L N -4.745 116.440 121.223 -0.064 0.000 2.376 1862 L HA -0.179 4.143 4.340 -0.030 0.000 0.219 1862 L C 0.966 177.814 176.870 -0.038 0.000 1.133 1862 L CA 0.741 55.553 54.840 -0.045 0.000 0.816 1862 L CB -0.190 41.839 42.059 -0.051 0.000 0.933 1862 L HN -0.067 8.113 8.230 -0.083 0.000 0.449 1863 G N -2.848 105.924 108.800 -0.046 0.000 2.143 1863 G HA2 -0.308 3.630 3.960 -0.036 0.000 0.248 1863 G HA3 -0.308 3.637 3.960 -0.025 0.000 0.248 1863 G C 0.302 175.185 174.900 -0.027 0.000 0.991 1863 G CA 0.153 45.233 45.100 -0.034 0.000 0.689 1863 G HN -0.699 7.385 8.290 -0.059 0.171 0.522 1864 E N 2.326 122.503 120.200 -0.038 0.000 1.775 1864 E HA -0.035 4.315 4.350 -0.001 0.000 0.266 1864 E C -1.220 175.371 176.600 -0.015 0.000 1.191 1864 E CA -0.478 55.910 56.400 -0.020 0.000 1.048 1864 E CB -1.522 28.165 29.700 -0.022 0.000 1.081 1864 E HN -0.493 7.793 8.360 -0.060 0.038 0.434 1865 S N 0.000 115.698 115.700 -0.004 0.000 2.498 1865 S HA 0.000 4.475 4.470 0.009 0.000 0.327 1865 S CA 0.000 58.202 58.200 0.003 0.000 1.107 1865 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 1865 S HN 0.000 8.308 8.310 -0.003 0.000 0.517