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 1z00_1_B DATA FIRST_RESID 822 DATA SEQUENCE MDSETLPESE KYNPGPQDFL LKMPGVNAKN CRSLMHHVKN IAELAALSQD DATA SEQUENCE ELTSILGNAA NAKQLYDFIH TSFAEVVSKG KGKK 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 822 M HA 0.000 4.503 4.480 0.039 0.000 0.227 822 M C 0.000 176.335 176.300 0.059 0.000 1.140 822 M CA 0.000 55.327 55.300 0.045 0.000 0.988 822 M CB 0.000 32.621 32.600 0.036 0.000 1.302 823 D N 4.966 125.400 120.400 0.058 0.000 3.278 823 D HA -0.412 4.266 4.640 0.065 0.000 0.233 823 D C -0.549 175.811 176.300 0.100 0.000 1.149 823 D CA 1.111 55.150 54.000 0.066 0.000 0.957 823 D CB -0.202 40.625 40.800 0.045 0.000 0.913 823 D HN 0.533 8.933 8.370 0.050 0.000 0.409 824 S N -1.310 114.467 115.700 0.129 0.000 3.521 824 S HA -0.403 4.160 4.470 0.157 0.000 0.328 824 S C -1.206 173.554 174.600 0.265 0.000 1.165 824 S CA 1.561 59.878 58.200 0.195 0.000 0.941 824 S CB -0.831 62.530 63.200 0.269 0.000 0.951 824 S HN 0.340 8.714 8.310 0.107 0.000 0.539 825 E N -5.051 115.256 120.200 0.177 0.000 7.494 825 E HA -0.301 4.188 4.350 0.116 -0.069 0.452 825 E C -1.034 175.717 176.600 0.251 0.000 0.340 825 E CA 1.366 57.873 56.400 0.179 0.000 0.626 825 E CB -0.483 29.291 29.700 0.124 0.000 0.958 825 E HN 0.073 8.487 8.360 0.122 0.019 0.286 826 T N -2.173 112.478 114.554 0.162 0.000 3.532 826 T HA 0.124 4.579 4.350 0.174 0.000 0.241 826 T C -0.751 174.014 174.700 0.109 0.000 1.238 826 T CA -1.044 61.137 62.100 0.136 0.000 1.405 826 T CB -0.446 68.468 68.868 0.075 0.000 0.971 826 T HN 0.294 8.605 8.240 0.119 0.000 0.640 827 L N -0.285 121.022 121.223 0.140 0.000 2.360 827 L HA 0.586 4.959 4.340 0.056 0.000 0.271 827 L C -1.053 175.848 176.870 0.052 0.000 1.057 827 L CA -3.685 51.205 54.840 0.083 0.000 0.803 827 L CB -0.253 41.848 42.059 0.071 0.000 1.207 827 L HN -0.485 7.881 8.230 0.227 0.000 0.445 828 P HA 0.059 4.452 4.420 -0.045 0.000 0.253 828 P C -0.283 176.949 177.300 -0.113 0.000 1.508 828 P CA -0.104 62.968 63.100 -0.046 0.000 0.883 828 P CB -0.672 31.009 31.700 -0.031 0.000 1.519 829 E N 0.319 120.436 120.200 -0.138 0.000 2.482 829 E HA -0.144 4.110 4.350 -0.159 0.000 0.196 829 E C 1.337 177.518 176.600 -0.698 0.000 1.047 829 E CA 1.641 57.903 56.400 -0.230 0.000 0.869 829 E CB -0.921 28.756 29.700 -0.039 0.000 0.836 829 E HN -0.257 7.913 8.360 -0.058 0.156 0.520 830 S N -0.000 115.174 115.700 -0.876 0.000 2.462 830 S HA -0.282 2.320 4.470 -3.113 0.000 0.243 830 S C 1.167 175.400 174.600 -0.612 0.000 1.003 830 S CA 3.023 60.489 58.200 -1.222 0.000 0.970 830 S CB -0.342 62.614 63.200 -0.407 0.000 0.762 830 S HN -0.110 7.853 8.310 -0.469 0.066 0.510 831 E N -1.026 118.960 120.200 -0.358 0.000 2.347 831 E HA -0.129 4.149 4.350 -0.120 0.000 0.196 831 E C 1.051 177.587 176.600 -0.107 0.000 1.008 831 E CA 1.800 58.101 56.400 -0.165 0.000 0.852 831 E CB -0.145 29.490 29.700 -0.108 0.000 0.783 831 E HN -0.544 7.531 8.360 -0.353 0.073 0.505 832 K N -3.637 116.682 120.400 -0.135 0.000 2.361 832 K HA -0.008 4.321 4.320 0.015 0.000 0.194 832 K C 0.074 176.767 176.600 0.155 0.000 1.032 832 K CA 0.027 56.322 56.287 0.012 0.000 1.048 832 K CB 0.446 32.966 32.500 0.034 0.000 0.842 832 K HN -0.093 7.820 8.250 -0.291 0.163 0.526 833 Y N 1.010 121.327 120.300 0.027 0.000 2.610 833 Y HA -0.172 4.394 4.550 0.026 0.000 0.332 833 Y C -0.215 175.705 175.900 0.032 0.000 1.201 833 Y CA -1.412 56.709 58.100 0.034 0.000 1.465 833 Y CB -0.417 38.077 38.460 0.056 0.000 1.283 833 Y HN -0.885 7.164 8.280 -0.109 0.166 0.563 834 N N 3.298 122.107 118.700 0.182 0.000 2.386 834 N HA -0.015 4.780 4.740 0.093 0.000 0.273 834 N C -0.780 174.795 175.510 0.109 0.000 1.331 834 N CA -0.374 52.741 53.050 0.108 0.000 0.891 834 N CB -0.063 38.466 38.487 0.069 0.000 1.139 834 N HN 0.133 8.613 8.380 0.166 0.000 0.487 835 P HA -0.017 4.651 4.420 0.096 -0.191 0.226 835 P C 0.477 177.825 177.300 0.081 0.000 1.153 835 P CA 1.536 64.686 63.100 0.083 0.000 0.777 835 P CB 0.466 32.202 31.700 0.060 0.000 0.794 836 G N -0.447 108.399 108.800 0.077 0.000 2.499 836 G HA2 -0.053 3.959 3.960 0.086 0.000 0.213 836 G HA3 -0.053 3.950 3.960 0.073 0.000 0.213 836 G C -0.384 174.584 174.900 0.113 0.000 1.230 836 G CA 1.265 46.416 45.100 0.085 0.000 0.813 836 G HN 0.129 8.413 8.290 0.071 0.048 0.542 837 P HA -0.209 4.264 4.420 0.088 0.000 0.216 837 P C 1.455 178.832 177.300 0.129 0.000 1.150 837 P CA 2.110 65.262 63.100 0.088 0.000 0.837 837 P CB -0.475 31.245 31.700 0.033 0.000 0.786 838 Q N -3.205 116.663 119.800 0.114 0.000 2.170 838 Q HA -0.400 4.005 4.340 0.108 0.000 0.203 838 Q C 1.756 177.832 176.000 0.126 0.000 0.976 838 Q CA 3.265 59.139 55.803 0.119 0.000 0.858 838 Q CB -1.161 27.657 28.738 0.134 0.000 0.907 838 Q HN -0.215 8.096 8.270 0.103 0.020 0.433 839 D N 0.157 120.634 120.400 0.128 0.000 2.144 839 D HA -0.239 4.441 4.640 0.066 0.000 0.200 839 D C 1.816 178.177 176.300 0.102 0.000 0.978 839 D CA 3.346 57.404 54.000 0.095 0.000 0.833 839 D CB -0.178 40.671 40.800 0.082 0.000 0.961 839 D HN -0.410 7.890 8.370 0.133 0.150 0.470 840 F N -0.965 119.001 119.950 0.026 0.000 2.186 840 F HA -0.214 4.330 4.527 0.029 0.000 0.299 840 F C 1.425 177.238 175.800 0.021 0.000 1.090 840 F CA 3.019 61.036 58.000 0.028 0.000 1.307 840 F CB 0.153 39.173 39.000 0.033 0.000 1.019 840 F HN -0.906 7.491 8.300 0.321 0.096 0.489 841 L N -0.057 121.318 121.223 0.252 0.000 2.109 841 L HA -0.187 4.261 4.340 0.180 0.000 0.207 841 L C 1.673 178.581 176.870 0.064 0.000 1.086 841 L CA 2.738 57.668 54.840 0.150 0.000 0.760 841 L CB -0.136 41.992 42.059 0.115 0.000 0.910 841 L HN -0.570 7.681 8.230 0.239 0.122 0.437 842 L N -5.424 115.831 121.223 0.053 0.000 2.353 842 L HA -0.261 4.087 4.340 0.013 0.000 0.220 842 L C 0.134 176.989 176.870 -0.026 0.000 1.133 842 L CA 2.004 56.853 54.840 0.015 0.000 0.798 842 L CB -0.273 41.802 42.059 0.027 0.000 0.922 842 L HN 0.087 8.255 8.230 0.080 0.110 0.445 843 K N -6.385 113.984 120.400 -0.051 0.000 2.399 843 K HA 0.021 4.287 4.320 -0.089 0.000 0.204 843 K C -0.140 176.372 176.600 -0.147 0.000 1.023 843 K CA -1.124 55.101 56.287 -0.104 0.000 1.127 843 K CB 0.042 32.457 32.500 -0.143 0.000 0.856 843 K HN -0.951 7.111 8.250 -0.028 0.171 0.514 844 M N 3.126 122.654 119.600 -0.121 0.000 2.245 844 M HA 0.013 4.330 4.480 -0.272 0.000 0.330 844 M C -1.016 175.103 176.300 -0.301 0.000 1.098 844 M CA -1.197 53.980 55.300 -0.204 0.000 1.172 844 M CB -1.384 31.161 32.600 -0.091 0.000 1.467 844 M HN -0.596 7.468 8.290 -0.061 0.190 0.454 845 P HA -0.096 4.095 4.420 -0.383 0.000 0.208 845 P C -0.062 177.105 177.300 -0.223 0.000 1.195 845 P CA 1.753 64.576 63.100 -0.462 0.000 0.927 845 P CB 0.459 31.723 31.700 -0.727 0.000 0.778 846 G N -1.900 106.796 108.800 -0.173 0.000 2.985 846 G HA2 -0.044 3.871 3.960 -0.075 0.000 0.209 846 G HA3 -0.044 4.059 3.960 -0.057 -0.178 0.209 846 G C -1.292 173.568 174.900 -0.068 0.000 1.165 846 G CA -0.321 44.728 45.100 -0.086 0.000 0.776 846 G HN 0.286 8.450 8.290 -0.210 0.000 0.541 847 V N 0.227 120.091 119.914 -0.083 0.000 2.368 847 V HA -0.043 4.052 4.120 -0.041 0.000 0.266 847 V C -0.855 175.207 176.094 -0.054 0.000 1.045 847 V CA -1.096 61.171 62.300 -0.054 0.000 0.899 847 V CB 0.219 32.018 31.823 -0.039 0.000 1.006 847 V HN -0.788 7.249 8.190 -0.124 0.078 0.470 848 N N 7.383 126.058 118.700 -0.042 0.000 2.518 848 N HA 0.030 4.745 4.740 -0.041 0.000 0.284 848 N C 0.263 175.756 175.510 -0.027 0.000 1.230 848 N CA -1.625 51.404 53.050 -0.036 0.000 0.941 848 N CB 1.286 39.753 38.487 -0.033 0.000 1.219 848 N HN -0.403 7.954 8.380 -0.038 0.000 0.560 849 A N 0.294 123.101 122.820 -0.022 0.000 1.927 849 A HA -0.326 3.989 4.320 -0.009 0.000 0.220 849 A C 1.827 179.400 177.584 -0.020 0.000 1.185 849 A CA 3.796 55.824 52.037 -0.015 0.000 0.639 849 A CB -0.715 18.277 19.000 -0.013 0.000 0.820 849 A HN 0.614 8.750 8.150 -0.024 0.000 0.451 850 K N -3.462 116.923 120.400 -0.025 0.000 2.001 850 K HA -0.327 3.974 4.320 -0.032 0.000 0.208 850 K C 1.894 178.470 176.600 -0.041 0.000 1.048 850 K CA 3.327 59.595 56.287 -0.031 0.000 0.932 850 K CB -0.619 31.865 32.500 -0.028 0.000 0.715 850 K HN 0.139 8.356 8.250 -0.024 0.020 0.437 851 N N 0.212 118.889 118.700 -0.038 0.000 2.166 851 N HA -0.225 4.483 4.740 -0.053 0.000 0.186 851 N C 2.098 177.588 175.510 -0.035 0.000 1.019 851 N CA 2.960 55.985 53.050 -0.042 0.000 0.856 851 N CB -0.694 37.771 38.487 -0.038 0.000 0.993 851 N HN -0.087 8.274 8.380 -0.033 0.000 0.426 852 C N 0.885 120.171 119.300 -0.023 0.000 2.429 852 C HA -0.439 4.024 4.460 0.004 0.000 0.277 852 C C 1.016 176.003 174.990 -0.005 0.000 1.262 852 C CA 4.174 63.190 59.018 -0.003 0.000 1.733 852 C CB 0.090 27.835 27.740 0.008 0.000 2.010 852 C HN 0.915 9.006 8.230 -0.024 0.125 0.483 853 R N -0.274 120.204 120.500 -0.037 0.000 2.073 853 R HA -0.334 3.976 4.340 -0.050 0.000 0.234 853 R C 2.227 178.401 176.300 -0.210 0.000 1.134 853 R CA 3.020 59.054 56.100 -0.110 0.000 0.952 853 R CB -0.634 29.589 30.300 -0.129 0.000 0.850 853 R HN -0.488 7.762 8.270 -0.034 0.000 0.433 854 S N -0.681 114.945 115.700 -0.125 0.000 2.423 854 S HA -0.214 4.227 4.470 -0.049 0.000 0.231 854 S C 2.173 176.808 174.600 0.058 0.000 1.014 854 S CA 3.961 62.132 58.200 -0.049 0.000 0.965 854 S CB -0.140 63.016 63.200 -0.073 0.000 0.785 854 S HN -0.540 7.713 8.310 -0.094 0.000 0.495 855 L N 1.509 122.743 121.223 0.020 0.000 2.023 855 L HA -0.317 4.056 4.340 0.055 0.000 0.205 855 L C 1.859 178.790 176.870 0.101 0.000 1.073 855 L CA 3.354 58.226 54.840 0.054 0.000 0.745 855 L CB -0.284 41.793 42.059 0.030 0.000 0.900 855 L HN 0.033 8.031 8.230 -0.011 0.225 0.435 856 M N -4.793 114.854 119.600 0.078 0.000 2.260 856 M HA -0.428 4.072 4.480 0.033 0.000 0.261 856 M C 1.220 177.580 176.300 0.100 0.000 1.066 856 M CA 3.325 58.661 55.300 0.060 0.000 1.082 856 M CB -0.301 32.318 32.600 0.032 0.000 1.388 856 M HN 0.063 8.385 8.290 0.053 0.000 0.419 857 H N -4.325 114.735 119.070 -0.017 0.000 2.436 857 H HA -0.128 4.350 4.556 -0.130 0.000 0.294 857 H C 1.615 176.927 175.328 -0.027 0.000 1.048 857 H CA 1.277 57.309 56.048 -0.028 0.000 1.353 857 H CB 0.662 30.455 29.762 0.052 0.000 1.414 857 H HN -0.510 7.797 8.280 0.257 0.127 0.536 858 H N -2.673 116.447 119.070 0.084 0.000 2.379 858 H HA 0.100 4.677 4.556 0.035 0.000 0.308 858 H C 0.396 175.734 175.328 0.016 0.000 1.047 858 H CA 1.626 57.698 56.048 0.040 0.000 1.371 858 H CB 2.161 31.945 29.762 0.037 0.000 1.449 858 H HN -0.429 7.946 8.280 0.360 0.120 0.564 859 V N -0.216 119.788 119.914 0.149 0.000 2.649 859 V HA -0.041 4.125 4.120 0.076 0.000 0.292 859 V C -0.041 176.073 176.094 0.033 0.000 1.055 859 V CA -0.970 61.378 62.300 0.079 0.000 1.023 859 V CB 1.464 33.330 31.823 0.072 0.000 0.992 859 V HN -0.015 8.167 8.190 0.170 0.110 0.480 860 K N 7.369 127.778 120.400 0.016 0.000 2.025 860 K HA -0.197 4.110 4.320 -0.022 0.000 0.207 860 K C -0.620 175.973 176.600 -0.012 0.000 1.049 860 K CA 1.959 58.242 56.287 -0.008 0.000 0.933 860 K CB 0.021 32.516 32.500 -0.007 0.000 0.714 860 K HN 0.491 8.755 8.250 0.023 0.000 0.438 861 N N -7.410 111.289 118.700 -0.002 0.000 3.116 861 N HA 0.009 4.745 4.740 -0.005 0.000 0.244 861 N C -0.480 175.027 175.510 -0.006 0.000 1.485 861 N CA -0.743 52.302 53.050 -0.010 0.000 0.884 861 N CB 1.027 39.498 38.487 -0.026 0.000 1.415 861 N HN -0.794 7.590 8.380 0.008 0.000 0.524 862 I N -5.385 115.171 120.570 -0.023 0.000 2.335 862 I HA -0.332 3.849 4.170 0.020 0.000 0.251 862 I C 1.122 177.207 176.117 -0.054 0.000 1.129 862 I CA 2.046 63.326 61.300 -0.033 0.000 1.402 862 I CB -1.215 36.726 38.000 -0.099 0.000 1.069 862 I HN 0.395 8.587 8.210 -0.030 0.000 0.424 863 A N -1.709 121.068 122.820 -0.071 0.000 1.969 863 A HA -0.227 4.046 4.320 -0.078 0.000 0.218 863 A C 2.155 179.735 177.584 -0.007 0.000 1.169 863 A CA 2.967 54.971 52.037 -0.056 0.000 0.635 863 A CB -0.752 18.212 19.000 -0.058 0.000 0.810 863 A HN -0.447 7.812 8.150 -0.076 -0.154 0.445 864 E N -1.760 118.445 120.200 0.008 0.000 2.072 864 E HA -0.221 4.150 4.350 0.035 0.000 0.190 864 E C 2.408 179.046 176.600 0.063 0.000 0.982 864 E CA 2.519 58.939 56.400 0.034 0.000 0.803 864 E CB -0.082 29.635 29.700 0.029 0.000 0.755 864 E HN -0.485 7.729 8.360 -0.003 0.145 0.453 865 L N -4.569 116.692 121.223 0.064 0.000 2.191 865 L HA -0.177 4.229 4.340 0.109 0.000 0.212 865 L C 1.277 178.226 176.870 0.132 0.000 1.103 865 L CA 2.686 57.584 54.840 0.098 0.000 0.769 865 L CB -1.109 41.003 42.059 0.088 0.000 0.908 865 L HN -0.685 7.571 8.230 0.044 0.000 0.438 866 A N -4.144 118.726 122.820 0.083 0.000 2.123 866 A HA -0.058 4.290 4.320 0.048 0.000 0.214 866 A C 0.366 178.041 177.584 0.150 0.000 1.152 866 A CA 0.896 52.967 52.037 0.057 0.000 0.728 866 A CB 0.351 19.328 19.000 -0.039 0.000 0.814 866 A HN -0.491 7.564 8.150 0.050 0.125 0.464 867 A N -2.342 120.555 122.820 0.128 0.000 2.169 867 A HA 0.203 4.610 4.320 0.146 0.000 0.210 867 A C 0.319 177.993 177.584 0.151 0.000 1.168 867 A CA 0.390 52.504 52.037 0.128 0.000 0.813 867 A CB 0.837 19.879 19.000 0.071 0.000 0.861 867 A HN -0.507 7.518 8.150 0.096 0.183 0.481 868 L N -4.354 116.974 121.223 0.175 0.000 2.479 868 L HA 0.154 4.563 4.340 0.115 0.000 0.249 868 L C -1.054 175.956 176.870 0.234 0.000 1.178 868 L CA -0.751 54.185 54.840 0.159 0.000 0.811 868 L CB 0.170 42.300 42.059 0.117 0.000 1.187 868 L HN -0.659 7.636 8.230 0.176 0.041 0.480 869 S N -3.012 112.756 115.700 0.112 0.000 2.672 869 S HA 0.063 4.562 4.470 0.048 0.000 0.276 869 S C 0.731 175.228 174.600 -0.171 0.000 1.207 869 S CA -1.408 56.785 58.200 -0.012 0.000 1.002 869 S CB 0.929 64.094 63.200 -0.059 0.000 0.998 869 S HN -0.179 8.173 8.310 0.070 0.000 0.542 870 Q N 1.655 121.098 119.800 -0.595 0.000 2.291 870 Q HA -0.270 3.807 4.340 -0.439 0.000 0.206 870 Q C 1.453 177.325 176.000 -0.213 0.000 0.976 870 Q CA 3.850 59.325 55.803 -0.548 0.000 0.875 870 Q CB -0.232 28.048 28.738 -0.764 0.000 0.927 870 Q HN 0.660 8.446 8.270 -0.807 0.000 0.450 871 D N -1.884 118.417 120.400 -0.166 0.000 2.149 871 D HA -0.215 4.374 4.640 -0.085 0.000 0.201 871 D C 2.351 178.622 176.300 -0.049 0.000 0.972 871 D CA 3.835 57.782 54.000 -0.089 0.000 0.835 871 D CB -0.662 40.095 40.800 -0.071 0.000 0.966 871 D HN 0.517 8.737 8.370 -0.198 0.031 0.476 872 E N 0.189 120.369 120.200 -0.032 0.000 2.031 872 E HA -0.225 4.126 4.350 0.001 0.000 0.193 872 E C 2.487 179.091 176.600 0.006 0.000 0.994 872 E CA 2.669 59.069 56.400 0.001 0.000 0.800 872 E CB -0.299 29.418 29.700 0.027 0.000 0.752 872 E HN -0.537 7.693 8.360 -0.047 0.101 0.447 873 L N -4.665 116.570 121.223 0.021 0.000 2.131 873 L HA -0.156 4.194 4.340 0.017 0.000 0.210 873 L C 2.207 179.073 176.870 -0.006 0.000 1.092 873 L CA 3.168 58.023 54.840 0.025 0.000 0.759 873 L CB -1.711 40.393 42.059 0.076 0.000 0.903 873 L HN -0.586 7.663 8.230 0.033 0.000 0.435 874 T N 3.550 118.093 114.554 -0.019 0.000 2.746 874 T HA -0.292 4.045 4.350 -0.022 0.000 0.267 874 T C 2.296 176.975 174.700 -0.035 0.000 1.039 874 T CA 5.059 67.142 62.100 -0.028 0.000 1.142 874 T CB -0.677 68.168 68.868 -0.038 0.000 0.866 874 T HN -0.368 7.771 8.240 -0.025 0.086 0.444 875 S N 1.861 117.541 115.700 -0.034 0.000 2.383 875 S HA -0.211 4.239 4.470 -0.033 0.000 0.227 875 S C 1.440 175.998 174.600 -0.070 0.000 1.026 875 S CA 3.679 61.857 58.200 -0.037 0.000 0.981 875 S CB -0.186 63.002 63.200 -0.020 0.000 0.818 875 S HN -0.304 7.893 8.310 -0.029 0.095 0.472 876 I N -0.347 120.170 120.570 -0.089 0.000 2.400 876 I HA -0.254 3.745 4.170 -0.284 0.000 0.248 876 I C 0.873 176.892 176.117 -0.163 0.000 1.109 876 I CA 2.647 63.835 61.300 -0.188 0.000 1.425 876 I CB 0.260 38.160 38.000 -0.167 0.000 1.094 876 I HN -0.702 7.358 8.210 -0.057 0.116 0.425 877 L N -3.779 117.390 121.223 -0.091 0.000 2.156 877 L HA -0.223 4.070 4.340 -0.078 0.000 0.208 877 L C 1.406 178.240 176.870 -0.059 0.000 1.095 877 L CA 1.281 56.081 54.840 -0.067 0.000 0.770 877 L CB 0.653 42.690 42.059 -0.037 0.000 0.914 877 L HN 0.081 8.164 8.230 -0.066 0.107 0.439 878 G N -3.303 105.466 108.800 -0.053 0.000 2.320 878 G HA2 -0.473 3.482 3.960 -0.040 0.000 0.242 878 G HA3 -0.473 3.462 3.960 -0.041 0.000 0.242 878 G C -1.055 173.828 174.900 -0.028 0.000 1.033 878 G CA 0.554 45.629 45.100 -0.041 0.000 0.620 878 G HN 0.075 8.228 8.290 -0.054 0.104 0.517 879 N N 1.061 119.746 118.700 -0.026 0.000 2.437 879 N HA 0.149 4.880 4.740 -0.016 0.000 0.259 879 N C -0.508 174.994 175.510 -0.014 0.000 0.983 879 N CA -1.890 51.149 53.050 -0.018 0.000 0.937 879 N CB 0.438 38.916 38.487 -0.016 0.000 1.122 879 N HN -0.516 7.719 8.380 -0.030 0.127 0.499 880 A N 7.947 130.759 122.820 -0.013 0.000 1.972 880 A HA -0.170 4.140 4.320 -0.016 0.000 0.219 880 A C 0.831 178.415 177.584 0.000 0.000 1.169 880 A CA 2.985 55.016 52.037 -0.011 0.000 0.635 880 A CB -0.185 18.807 19.000 -0.014 0.000 0.810 880 A HN 0.765 8.907 8.150 -0.013 0.000 0.446 881 A N -1.042 121.780 122.820 0.002 0.000 1.858 881 A HA -0.303 4.027 4.320 0.017 0.000 0.216 881 A C 1.115 178.708 177.584 0.015 0.000 1.190 881 A CA 3.471 55.515 52.037 0.011 0.000 0.617 881 A CB -1.055 17.948 19.000 0.006 0.000 0.827 881 A HN -0.015 8.249 8.150 -0.002 -0.116 0.443 882 N N -1.464 117.238 118.700 0.004 0.000 2.104 882 N HA -0.306 4.431 4.740 -0.006 0.000 0.190 882 N C 2.349 177.869 175.510 0.016 0.000 1.024 882 N CA 2.903 55.953 53.050 -0.001 0.000 0.853 882 N CB -0.696 37.782 38.487 -0.015 0.000 1.008 882 N HN -0.030 8.349 8.380 -0.002 0.000 0.424 883 A N 0.443 123.276 122.820 0.021 0.000 1.883 883 A HA -0.290 4.063 4.320 0.055 0.000 0.217 883 A C 1.949 179.589 177.584 0.094 0.000 1.186 883 A CA 3.421 55.485 52.037 0.046 0.000 0.624 883 A CB -0.806 18.204 19.000 0.017 0.000 0.822 883 A HN 0.085 8.240 8.150 0.007 0.000 0.444 884 K N -1.296 119.148 120.400 0.073 0.000 2.057 884 K HA -0.391 4.006 4.320 0.129 0.000 0.207 884 K C 2.206 178.903 176.600 0.162 0.000 1.049 884 K CA 2.971 59.324 56.287 0.110 0.000 0.931 884 K CB -0.523 32.015 32.500 0.063 0.000 0.714 884 K HN 0.012 8.103 8.250 0.042 0.185 0.440 885 Q N -1.041 118.824 119.800 0.108 0.000 2.020 885 Q HA -0.335 4.081 4.340 0.126 0.000 0.202 885 Q C 2.620 178.698 176.000 0.131 0.000 0.982 885 Q CA 2.985 58.848 55.803 0.101 0.000 0.838 885 Q CB -0.066 28.691 28.738 0.031 0.000 0.899 885 Q HN -0.059 8.155 8.270 0.073 0.100 0.423 886 L N 0.317 121.593 121.223 0.089 0.000 1.989 886 L HA -0.344 3.974 4.340 -0.036 0.000 0.211 886 L C 1.382 178.402 176.870 0.249 0.000 1.071 886 L CA 3.154 58.050 54.840 0.095 0.000 0.749 886 L CB -0.403 41.697 42.059 0.069 0.000 0.890 886 L HN -0.126 8.142 8.230 0.064 0.000 0.431 887 Y N -0.512 119.884 120.300 0.160 0.000 2.200 887 Y HA -0.490 4.220 4.550 0.267 0.000 0.290 887 Y C 1.809 177.885 175.900 0.294 0.000 1.137 887 Y CA 3.962 62.207 58.100 0.242 0.000 1.163 887 Y CB 0.071 38.643 38.460 0.188 0.000 0.988 887 Y HN 0.247 8.731 8.280 0.340 0.000 0.518 888 D N -1.029 119.593 120.400 0.371 0.000 2.144 888 D HA -0.380 4.428 4.640 0.280 0.000 0.200 888 D C 1.488 177.906 176.300 0.197 0.000 0.978 888 D CA 4.032 58.195 54.000 0.271 0.000 0.833 888 D CB 0.074 41.017 40.800 0.238 0.000 0.961 888 D HN 0.123 8.614 8.370 0.382 0.107 0.470 889 F N -1.275 118.709 119.950 0.056 0.000 2.146 889 F HA -0.260 4.297 4.527 0.050 0.000 0.298 889 F C 1.839 177.627 175.800 -0.019 0.000 1.096 889 F CA 2.995 61.016 58.000 0.034 0.000 1.275 889 F CB 0.551 39.577 39.000 0.043 0.000 1.008 889 F HN -0.565 7.940 8.300 0.378 0.022 0.480 890 I N -1.968 118.672 120.570 0.117 0.000 2.252 890 I HA -0.456 3.635 4.170 -0.133 0.000 0.245 890 I C 0.755 176.603 176.117 -0.448 0.000 1.102 890 I CA 3.029 64.220 61.300 -0.183 0.000 1.385 890 I CB 0.099 37.956 38.000 -0.237 0.000 1.064 890 I HN -0.465 7.906 8.210 0.268 0.000 0.414 891 H N -4.385 114.567 119.070 -0.195 0.000 2.524 891 H HA 0.147 4.584 4.556 -0.199 0.000 0.280 891 H C -0.444 174.793 175.328 -0.151 0.000 1.018 891 H CA -0.107 55.807 56.048 -0.223 0.000 1.165 891 H CB 0.397 29.938 29.762 -0.369 0.000 1.411 891 H HN -0.439 7.714 8.280 -0.211 0.000 0.569 892 T N 0.006 114.509 114.554 -0.086 0.000 2.945 892 T HA 0.146 4.461 4.350 -0.060 0.000 0.286 892 T C -1.185 173.398 174.700 -0.195 0.000 1.025 892 T CA -1.398 60.649 62.100 -0.089 0.000 1.039 892 T CB 1.550 70.398 68.868 -0.034 0.000 1.068 892 T HN -0.841 7.244 8.240 -0.131 0.077 0.497 893 S N 6.435 122.005 115.700 -0.216 0.000 2.474 893 S HA 0.309 4.418 4.470 -0.601 0.000 0.321 893 S C 0.509 174.898 174.600 -0.353 0.000 1.080 893 S CA -1.189 56.764 58.200 -0.411 0.000 1.106 893 S CB 1.578 64.567 63.200 -0.353 0.000 0.984 893 S HN 0.048 8.271 8.310 -0.146 0.000 0.464 894 F N 4.709 124.593 119.950 -0.110 0.000 2.095 894 F HA -0.356 4.124 4.527 -0.078 0.000 0.298 894 F C 1.323 177.090 175.800 -0.055 0.000 1.104 894 F CA 3.143 61.091 58.000 -0.087 0.000 1.232 894 F CB -1.171 37.766 39.000 -0.104 0.000 0.987 894 F HN 0.476 8.115 8.300 -1.101 0.000 0.475 895 A N -0.886 121.870 122.820 -0.107 0.000 1.978 895 A HA -0.305 4.093 4.320 0.129 0.000 0.220 895 A C 1.032 178.586 177.584 -0.049 0.000 1.170 895 A CA 2.661 54.694 52.037 -0.005 0.000 0.636 895 A CB -0.955 18.005 19.000 -0.068 0.000 0.810 895 A HN 0.147 7.835 8.150 -0.771 0.000 0.448 896 E N -3.701 116.432 120.200 -0.111 0.000 2.216 896 E HA -0.203 4.115 4.350 -0.053 0.000 0.192 896 E C 1.825 178.406 176.600 -0.031 0.000 0.988 896 E CA 2.378 58.736 56.400 -0.070 0.000 0.834 896 E CB -0.378 29.269 29.700 -0.087 0.000 0.772 896 E HN -0.642 7.475 8.360 -0.198 0.124 0.479 897 V N -1.103 118.800 119.914 -0.018 0.000 2.548 897 V HA -0.233 3.888 4.120 0.002 0.000 0.249 897 V C 1.245 177.353 176.094 0.023 0.000 1.055 897 V CA 2.548 64.854 62.300 0.009 0.000 1.065 897 V CB -0.288 31.550 31.823 0.026 0.000 0.681 897 V HN -0.785 7.263 8.190 -0.034 0.121 0.462 898 V N -3.005 116.930 119.914 0.035 0.000 3.461 898 V HA -0.088 4.053 4.120 0.034 0.000 0.267 898 V C 0.917 177.025 176.094 0.022 0.000 1.186 898 V CA 1.723 64.046 62.300 0.038 0.000 1.154 898 V CB 0.051 31.913 31.823 0.065 0.000 0.802 898 V HN -0.042 8.070 8.190 0.042 0.103 0.474 899 S N -1.898 113.808 115.700 0.010 0.000 2.483 899 S HA -0.049 4.425 4.470 0.007 0.000 0.221 899 S C -0.315 174.285 174.600 0.001 0.000 1.030 899 S CA 1.112 59.314 58.200 0.003 0.000 0.925 899 S CB 0.906 64.101 63.200 -0.008 0.000 0.795 899 S HN -0.438 7.670 8.310 0.005 0.205 0.511 900 K N -3.691 116.709 120.400 0.000 0.000 2.228 900 K HA 0.145 4.466 4.320 0.001 0.000 0.261 900 K C -0.849 175.752 176.600 0.003 0.000 0.941 900 K CA -0.560 55.727 56.287 -0.000 0.000 0.792 900 K CB 1.232 33.729 32.500 -0.005 0.000 1.495 900 K HN -0.672 7.579 8.250 0.001 0.000 0.387 901 G N -0.360 108.441 108.800 0.002 0.000 3.035 901 G HA2 -0.288 3.674 3.960 0.004 0.000 0.242 901 G HA3 -0.288 3.675 3.960 0.006 0.000 0.242 901 G C 0.030 174.933 174.900 0.006 0.000 1.524 901 G CA 0.187 45.289 45.100 0.005 0.000 1.038 901 G HN 0.199 8.490 8.290 0.001 0.000 0.561 902 K N 2.855 123.260 120.400 0.009 0.000 2.555 902 K HA -0.046 4.279 4.320 0.008 0.000 0.193 902 K C -0.009 176.595 176.600 0.008 0.000 1.032 902 K CA 0.245 56.538 56.287 0.009 0.000 1.004 902 K CB -0.095 32.411 32.500 0.011 0.000 0.804 902 K HN 0.138 8.394 8.250 0.010 0.000 0.496 903 G N -1.237 107.567 108.800 0.007 0.000 3.393 903 G HA2 -0.209 3.754 3.960 0.005 0.000 0.676 903 G HA3 -0.209 3.754 3.960 0.006 0.000 0.676 903 G C -1.524 173.380 174.900 0.007 0.000 1.224 903 G CA -0.361 44.742 45.100 0.006 0.000 1.109 903 G HN -0.253 7.944 8.290 0.007 0.097 0.519 904 K N 4.117 124.521 120.400 0.006 0.000 2.464 904 K HA 0.318 4.642 4.320 0.008 0.000 0.253 904 K C -1.285 175.318 176.600 0.006 0.000 0.933 904 K CA -0.766 55.525 56.287 0.007 0.000 0.801 904 K CB 1.881 34.386 32.500 0.008 0.000 1.271 904 K HN -0.015 8.239 8.250 0.005 0.000 0.430 905 K N 0.000 120.404 120.400 0.006 0.000 2.780 905 K HA 0.000 4.323 4.320 0.004 0.000 0.191 905 K CA 0.000 56.290 56.287 0.005 0.000 0.838 905 K CB 0.000 32.503 32.500 0.004 0.000 1.064 905 K HN 0.000 8.254 8.250 0.007 0.000 0.543