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 1in1_1_A DATA FIRST_RESID 835 DATA SEQUENCE GSADETLCQT KVLLDIFTGV RLYLPPSTPD FSRLRRYFVA FDGDLVQEFD DATA SEQUENCE MTSATHVLGS RDKNPAAQQV SPEWIWACIR KRRLVAPC 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 835 G HA2 0.000 nan 3.960 nan 0.000 0.244 835 G HA3 0.000 3.890 3.960 -0.117 0.000 0.244 835 G C 0.000 174.782 174.900 -0.197 0.000 0.946 835 G CA 0.000 45.019 45.100 -0.136 0.000 0.502 836 S N 1.956 117.453 115.700 -0.338 0.000 2.826 836 S HA 0.012 4.294 4.470 -0.313 0.000 0.193 836 S C 1.795 175.980 174.600 -0.691 0.000 0.838 836 S CA -0.912 56.982 58.200 -0.511 0.000 0.844 836 S CB 0.904 63.647 63.200 -0.761 0.000 0.816 836 S HN -0.159 7.938 8.310 -0.355 0.000 0.626 837 A N 4.314 126.409 122.820 -1.208 0.000 1.869 837 A HA -0.304 3.297 4.320 -1.198 0.000 0.218 837 A C 2.004 179.323 177.584 -0.442 0.000 1.203 837 A CA 3.166 54.554 52.037 -1.080 0.000 0.638 837 A CB -0.883 17.520 19.000 -0.995 0.000 0.831 837 A HN 0.271 7.555 8.150 -1.443 0.000 0.450 838 D N -2.972 117.233 120.400 -0.325 0.000 2.271 838 D HA -0.248 4.301 4.640 -0.152 0.000 0.207 838 D C 0.837 177.041 176.300 -0.160 0.000 0.983 838 D CA 2.555 56.443 54.000 -0.188 0.000 0.878 838 D CB -0.421 40.292 40.800 -0.144 0.000 0.920 838 D HN 0.306 8.462 8.370 -0.356 0.000 0.479 839 E N -4.932 115.151 120.200 -0.195 0.000 2.476 839 E HA 0.002 4.290 4.350 -0.103 0.000 0.199 839 E C 0.331 176.863 176.600 -0.113 0.000 1.021 839 E CA 0.352 56.671 56.400 -0.135 0.000 0.907 839 E CB 1.529 31.151 29.700 -0.129 0.000 0.974 839 E HN -0.118 7.862 8.360 -0.278 0.213 0.489 840 T N 0.745 115.216 114.554 -0.139 0.000 3.447 840 T HA 0.085 4.421 4.350 -0.023 0.000 0.218 840 T C 0.781 175.462 174.700 -0.032 0.000 0.972 840 T CA 1.287 63.361 62.100 -0.044 0.000 1.264 840 T CB 0.931 69.828 68.868 0.049 0.000 1.284 840 T HN 0.203 8.072 8.240 -0.222 0.238 0.361 841 L N 2.693 123.879 121.223 -0.061 0.000 2.642 841 L HA -0.131 4.086 4.340 -0.205 0.000 0.236 841 L C 0.284 177.078 176.870 -0.128 0.000 1.169 841 L CA 1.861 56.599 54.840 -0.170 0.000 0.851 841 L CB -0.878 41.034 42.059 -0.245 0.000 0.968 841 L HN -0.036 8.146 8.230 -0.079 0.000 0.453 842 C N -2.364 116.876 119.300 -0.101 0.000 2.430 842 C HA -0.278 4.136 4.460 -0.078 0.000 0.288 842 C C 0.578 175.538 174.990 -0.051 0.000 1.448 842 C CA 0.660 59.631 59.018 -0.078 0.000 1.784 842 C CB -0.419 27.273 27.740 -0.080 0.000 1.776 842 C HN -0.482 7.647 8.230 -0.109 0.035 0.547 843 Q N 1.573 121.348 119.800 -0.041 0.000 3.207 843 Q HA 0.078 4.406 4.340 -0.020 0.000 0.335 843 Q C -0.367 175.631 176.000 -0.004 0.000 1.374 843 Q CA -0.713 55.078 55.803 -0.019 0.000 1.023 843 Q CB -2.082 26.648 28.738 -0.012 0.000 1.576 843 Q HN -0.407 7.766 8.270 -0.047 0.069 0.515 844 T N 1.781 116.329 114.554 -0.009 0.000 12.940 844 T HA -0.417 3.937 4.350 0.006 0.000 0.419 844 T C -0.243 174.469 174.700 0.021 0.000 1.444 844 T CA 3.848 65.954 62.100 0.011 0.000 2.373 844 T CB -0.268 68.616 68.868 0.027 0.000 2.821 844 T HN 0.217 8.385 8.240 -0.020 0.060 0.696 845 K N -2.107 118.330 120.400 0.061 0.000 2.504 845 K HA 0.125 4.374 4.320 -0.119 0.000 0.189 845 K C 0.196 177.079 176.600 0.472 0.000 1.803 845 K CA 0.387 56.773 56.287 0.165 0.000 1.040 845 K CB 1.731 34.434 32.500 0.338 0.000 1.587 845 K HN 0.158 8.370 8.250 0.063 0.076 0.584 846 V N 0.704 120.736 119.914 0.196 0.000 0.575 846 V HA -0.715 3.421 4.120 0.026 0.000 0.092 846 V C -0.339 175.757 176.094 0.003 0.000 1.949 846 V CA 3.790 66.157 62.300 0.112 0.000 3.444 846 V CB -0.626 31.258 31.823 0.101 0.000 0.743 846 V HN 0.414 8.579 8.190 0.100 0.085 0.767 847 L N -4.673 116.620 121.223 0.116 0.000 3.640 847 L HA -0.471 1.080 4.340 -4.577 0.042 0.053 847 L C 0.554 176.438 176.870 -1.645 0.000 4.284 847 L CA 2.311 56.066 54.840 -1.810 0.000 0.728 847 L CB -2.111 39.422 42.059 -0.875 0.000 3.467 847 L HN 0.535 9.520 8.230 1.354 0.058 0.808 848 L N -3.174 117.556 121.223 -0.822 0.000 0.586 848 L HA -0.311 3.811 4.340 -0.364 0.000 0.356 848 L C 0.066 176.584 176.870 -0.587 0.000 0.969 848 L CA 0.295 54.799 54.840 -0.560 0.000 1.223 848 L CB -0.186 41.598 42.059 -0.459 0.000 0.020 848 L HN 0.015 7.891 8.230 -0.563 0.016 0.091 849 D N -0.852 119.330 120.400 -0.362 0.000 2.934 849 D HA -0.022 4.476 4.640 -0.237 0.000 0.237 849 D C -0.249 175.854 176.300 -0.330 0.000 1.158 849 D CA -0.573 53.262 54.000 -0.275 0.000 0.971 849 D CB -2.079 38.615 40.800 -0.177 0.000 1.123 849 D HN 0.186 8.380 8.370 -0.293 0.000 0.467 850 I N -1.379 118.892 120.570 -0.498 0.000 3.062 850 I HA -0.162 3.672 4.170 -0.561 0.000 0.217 850 I C 1.687 177.448 176.117 -0.592 0.000 1.045 850 I CA 0.282 61.172 61.300 -0.682 0.000 1.415 850 I CB -0.554 36.776 38.000 -1.117 0.000 1.269 850 I HN -0.268 7.496 8.210 -0.603 0.085 0.414 851 F N -2.902 116.812 119.950 -0.394 0.000 2.619 851 F HA -0.128 4.248 4.527 -0.251 0.000 0.298 851 F C -0.311 175.350 175.800 -0.232 0.000 1.380 851 F CA -0.870 56.872 58.000 -0.429 0.000 1.468 851 F CB -2.764 35.522 39.000 -1.191 0.000 1.116 851 F HN 0.069 7.290 8.300 -1.799 0.000 0.566 852 T N 4.806 119.310 114.554 -0.084 0.000 2.500 852 T HA -0.306 4.026 4.350 -0.030 0.000 0.241 852 T C 0.917 175.630 174.700 0.023 0.000 1.075 852 T CA 2.849 64.928 62.100 -0.034 0.000 1.323 852 T CB -0.080 68.752 68.868 -0.059 0.000 1.061 852 T HN 0.748 8.652 8.240 -0.193 0.220 0.498 853 G N 5.316 114.140 108.800 0.039 0.000 2.166 853 G HA2 -0.289 3.703 3.960 0.055 0.000 0.260 853 G HA3 -0.289 3.696 3.960 0.042 0.000 0.260 853 G C -0.728 174.192 174.900 0.034 0.000 0.986 853 G CA 0.201 45.330 45.100 0.048 0.000 0.683 853 G HN 0.200 8.514 8.290 0.039 0.000 0.527 854 V N 2.435 122.379 119.914 0.050 0.000 2.339 854 V HA -0.021 3.795 4.120 -0.507 0.000 0.261 854 V C -1.384 174.749 176.094 0.065 0.000 1.058 854 V CA -0.580 61.633 62.300 -0.145 0.000 0.897 854 V CB -0.140 31.853 31.823 0.284 0.000 1.052 854 V HN 0.582 8.618 8.190 0.085 0.205 0.480 855 R N 8.316 128.710 120.500 -0.177 0.000 2.593 855 R HA 0.210 4.779 4.340 0.009 -0.223 0.282 855 R C -1.801 174.476 176.300 -0.038 0.000 1.300 855 R CA -1.530 54.547 56.100 -0.038 0.000 1.221 855 R CB -0.824 29.476 30.300 0.000 0.000 1.157 855 R HN 0.078 8.173 8.270 -0.291 0.000 0.555 856 L N 2.074 123.146 121.223 -0.250 0.000 2.309 856 L HA 0.271 4.693 4.340 0.079 -0.035 0.282 856 L C -1.549 175.093 176.870 -0.380 0.000 1.036 856 L CA -2.029 52.683 54.840 -0.214 0.000 0.806 856 L CB 2.296 44.202 42.059 -0.255 0.000 1.220 856 L HN -0.669 7.192 8.230 -0.615 0.000 0.429 857 Y N 5.919 126.054 120.300 -0.274 0.000 2.624 857 Y HA -0.039 4.453 4.550 -0.262 -0.100 0.354 857 Y C -1.590 174.189 175.900 -0.202 0.000 1.051 857 Y CA -2.158 55.801 58.100 -0.236 0.000 1.377 857 Y CB -0.680 37.680 38.460 -0.166 0.000 1.168 857 Y HN 0.463 8.654 8.280 -0.006 0.085 0.525 858 L N 9.571 130.651 121.223 -0.238 0.000 2.325 858 L HA 0.336 4.469 4.340 -0.347 0.000 0.284 858 L C -1.934 175.005 176.870 0.116 0.000 1.089 858 L CA -4.551 50.190 54.840 -0.165 0.000 0.836 858 L CB 0.724 42.709 42.059 -0.124 0.000 1.184 858 L HN -0.105 8.029 8.230 -0.159 0.000 0.444 859 P HA 0.332 4.829 4.420 0.129 0.000 0.275 859 P C -0.914 175.953 177.300 -0.721 0.000 1.228 859 P CA -2.058 60.877 63.100 -0.276 0.000 0.786 859 P CB -0.384 31.103 31.700 -0.356 0.000 0.927 860 P HA -0.002 2.431 4.420 -3.312 0.000 0.225 860 P C 0.037 176.902 177.300 -0.726 0.000 1.156 860 P CA 1.405 63.651 63.100 -1.424 0.000 0.787 860 P CB -0.026 31.303 31.700 -0.618 0.000 0.802 861 S N -3.454 112.013 115.700 -0.387 0.000 2.527 861 S HA 0.003 4.378 4.470 -0.158 0.000 0.222 861 S C 0.233 174.756 174.600 -0.128 0.000 0.985 861 S CA 0.594 58.681 58.200 -0.189 0.000 0.921 861 S CB -0.048 63.087 63.200 -0.108 0.000 0.772 861 S HN 0.097 8.164 8.310 -0.338 0.039 0.529 862 T N 5.440 119.901 114.554 -0.154 0.000 2.930 862 T HA 0.162 4.510 4.350 -0.004 0.000 0.306 862 T C -1.781 172.979 174.700 0.099 0.000 1.045 862 T CA -0.033 62.065 62.100 -0.004 0.000 1.134 862 T CB 0.791 69.684 68.868 0.042 0.000 0.961 862 T HN -0.810 7.063 8.240 -0.304 0.185 0.545 863 P HA 0.080 4.581 4.420 0.135 0.000 0.275 863 P C -0.778 176.662 177.300 0.233 0.000 1.227 863 P CA 0.343 63.539 63.100 0.160 0.000 0.781 863 P CB 0.793 32.582 31.700 0.148 0.000 0.906 864 D N -1.220 119.316 120.400 0.227 0.000 3.079 864 D HA -0.330 4.431 4.640 0.201 0.000 0.214 864 D C 0.625 177.071 176.300 0.243 0.000 1.145 864 D CA 1.854 56.003 54.000 0.249 0.000 0.958 864 D CB -0.568 40.454 40.800 0.369 0.000 1.117 864 D HN 0.092 8.573 8.370 0.185 0.000 0.416 865 F N 0.717 120.713 119.950 0.077 0.000 2.087 865 F HA -0.550 3.986 4.527 0.016 0.000 0.299 865 F C 1.011 176.844 175.800 0.056 0.000 1.100 865 F CA 4.031 62.055 58.000 0.040 0.000 1.226 865 F CB -0.026 38.986 39.000 0.019 0.000 0.983 865 F HN -0.694 7.766 8.300 0.359 0.055 0.479 866 S N -1.219 114.558 115.700 0.128 0.000 2.432 866 S HA -0.581 3.911 4.470 0.037 0.000 0.266 866 S C 1.922 176.493 174.600 -0.050 0.000 1.076 866 S CA 4.556 62.777 58.200 0.036 0.000 1.320 866 S CB -0.165 63.086 63.200 0.085 0.000 1.222 866 S HN 0.309 8.774 8.310 0.253 -0.004 0.439 867 R N -0.780 119.737 120.500 0.028 0.000 2.073 867 R HA -0.229 4.156 4.340 0.074 0.000 0.229 867 R C 2.814 179.162 176.300 0.080 0.000 1.120 867 R CA 2.456 58.598 56.100 0.069 0.000 0.967 867 R CB -0.247 30.094 30.300 0.068 0.000 0.862 867 R HN -0.394 7.918 8.270 0.071 0.000 0.436 868 L N -0.789 120.454 121.223 0.033 0.000 2.082 868 L HA -0.513 3.881 4.340 0.090 0.000 0.223 868 L C 2.199 178.953 176.870 -0.194 0.000 1.086 868 L CA 3.185 58.005 54.840 -0.034 0.000 0.793 868 L CB -0.577 41.444 42.059 -0.063 0.000 0.896 868 L HN 0.439 8.673 8.230 0.069 0.037 0.441 869 R N -2.266 117.970 120.500 -0.440 0.000 2.124 869 R HA -0.353 3.691 4.340 -0.494 0.000 0.215 869 R C 2.058 178.247 176.300 -0.185 0.000 1.145 869 R CA 2.832 58.654 56.100 -0.464 0.000 0.898 869 R CB -0.140 29.755 30.300 -0.676 0.000 0.790 869 R HN 0.349 8.282 8.270 -0.561 0.000 0.458 870 R N -1.200 119.236 120.500 -0.106 0.000 2.196 870 R HA -0.443 3.897 4.340 -0.000 0.000 0.244 870 R C 2.143 178.509 176.300 0.110 0.000 1.121 870 R CA 3.386 59.497 56.100 0.018 0.000 0.930 870 R CB -0.530 29.805 30.300 0.058 0.000 0.890 870 R HN -0.193 7.981 8.270 -0.160 0.000 0.435 871 Y N -1.320 119.006 120.300 0.043 0.000 1.911 871 Y HA -0.507 4.310 4.550 0.444 0.000 0.244 871 Y C 1.710 177.378 175.900 -0.385 0.000 1.139 871 Y CA 2.703 60.930 58.100 0.211 0.000 1.070 871 Y CB -0.361 38.281 38.460 0.302 0.000 0.919 871 Y HN -0.267 8.092 8.280 0.272 0.085 0.497 872 F N -1.312 117.999 119.950 -1.066 0.000 2.123 872 F HA -0.599 2.353 4.527 -2.624 0.000 0.302 872 F C 1.851 177.168 175.800 -0.805 0.000 1.251 872 F CA 3.527 60.643 58.000 -1.474 0.000 1.236 872 F CB -0.255 38.205 39.000 -0.901 0.000 0.927 872 F HN -0.681 7.511 8.300 -0.180 0.000 0.554 873 V N 0.100 120.179 119.914 0.274 0.000 2.352 873 V HA -0.705 3.503 4.120 0.327 0.109 0.263 873 V C 1.653 177.804 176.094 0.096 0.000 1.103 873 V CA 3.309 65.721 62.300 0.186 0.000 1.099 873 V CB -0.006 31.831 31.823 0.024 0.000 0.685 873 V HN -0.141 8.172 8.190 0.206 0.000 0.455 874 A N 0.020 122.882 122.820 0.070 0.000 1.940 874 A HA -0.312 4.082 4.320 0.123 0.000 0.219 874 A C 1.957 179.698 177.584 0.262 0.000 1.176 874 A CA 2.756 54.894 52.037 0.169 0.000 0.631 874 A CB -0.508 18.637 19.000 0.242 0.000 0.814 874 A HN 0.271 8.225 8.150 0.006 0.200 0.446 875 F N -5.286 114.590 119.950 -0.124 0.000 2.091 875 F HA -0.295 4.092 4.527 -0.234 0.000 0.299 875 F C 0.788 176.516 175.800 -0.120 0.000 1.103 875 F CA 1.230 59.105 58.000 -0.209 0.000 1.228 875 F CB -0.594 38.197 39.000 -0.348 0.000 0.984 875 F HN 0.538 8.818 8.300 0.215 0.149 0.477 876 D N -6.897 113.589 120.400 0.144 0.000 4.434 876 D HA -0.021 4.663 4.640 0.073 0.000 0.101 876 D C -0.710 175.643 176.300 0.088 0.000 0.397 876 D CA 0.331 54.380 54.000 0.081 0.000 0.575 876 D CB -0.259 40.566 40.800 0.040 0.000 1.641 876 D HN -0.669 7.708 8.370 0.149 0.081 0.019 877 G N -1.634 107.249 108.800 0.138 0.000 2.882 877 G HA2 0.175 4.224 3.960 0.148 0.000 0.164 877 G HA3 0.175 4.514 3.960 0.406 -0.135 0.164 877 G C -1.507 173.516 174.900 0.204 0.000 1.429 877 G CA -0.861 44.376 45.100 0.228 0.000 1.059 877 G HN -0.878 7.494 8.290 0.136 0.000 0.581 878 D N -2.047 118.477 120.400 0.207 0.000 2.623 878 D HA 0.230 4.876 4.640 0.009 0.000 0.241 878 D C -1.522 174.659 176.300 -0.197 0.000 1.241 878 D CA -0.265 53.739 54.000 0.007 0.000 0.788 878 D CB 4.176 44.974 40.800 -0.002 0.000 1.413 878 D HN -0.428 8.164 8.370 0.369 0.000 0.429 879 L N -0.373 120.723 121.223 -0.212 0.000 2.406 879 L HA 0.349 4.629 4.340 -0.383 -0.170 0.272 879 L C -0.816 175.962 176.870 -0.154 0.000 0.980 879 L CA -1.099 53.573 54.840 -0.280 0.000 0.831 879 L CB 1.784 43.650 42.059 -0.322 0.000 1.253 879 L HN 0.166 8.316 8.230 -0.133 0.000 0.406 880 V N 1.464 121.302 119.914 -0.127 0.000 2.547 880 V HA 0.211 4.233 4.120 -0.164 0.000 0.299 880 V C -0.436 175.543 176.094 -0.192 0.000 1.040 880 V CA -1.915 60.292 62.300 -0.155 0.000 0.913 880 V CB 2.075 33.804 31.823 -0.157 0.000 0.992 880 V HN 0.085 8.204 8.190 -0.118 0.000 0.449 881 Q N 4.548 124.143 119.800 -0.342 0.000 2.311 881 Q HA -0.108 4.096 4.340 -0.227 0.000 0.272 881 Q C 1.104 176.664 176.000 -0.733 0.000 1.012 881 Q CA 0.102 55.612 55.803 -0.488 0.000 0.891 881 Q CB 0.356 28.633 28.738 -0.768 0.000 1.201 881 Q HN 0.302 8.358 8.270 -0.357 0.000 0.391 882 E N 3.844 123.550 120.200 -0.823 0.000 2.160 882 E HA -0.492 2.667 4.350 -1.985 0.000 0.237 882 E C -0.229 176.035 176.600 -0.559 0.000 1.069 882 E CA 3.386 59.140 56.400 -1.077 0.000 0.950 882 E CB -0.200 29.152 29.700 -0.580 0.000 0.832 882 E HN 0.552 8.596 8.360 -0.527 0.000 0.496 883 F N -7.057 112.721 119.950 -0.287 0.000 2.754 883 F HA -0.092 4.331 4.527 -0.174 0.000 0.298 883 F C -1.422 174.285 175.800 -0.155 0.000 1.234 883 F CA -0.676 57.215 58.000 -0.181 0.000 1.460 883 F CB -0.656 38.271 39.000 -0.121 0.000 1.120 883 F HN -0.432 7.899 8.300 0.051 0.000 0.592 884 D N 0.347 120.356 120.400 -0.651 0.000 2.330 884 D HA 0.259 4.717 4.640 -0.303 0.000 0.249 884 D C -1.843 174.245 176.300 -0.352 0.000 1.306 884 D CA 0.163 53.862 54.000 -0.500 0.000 0.956 884 D CB 0.888 41.268 40.800 -0.700 0.000 1.261 884 D HN 0.375 8.088 8.370 -0.697 0.239 0.544 885 M N -2.351 117.112 119.600 -0.229 0.000 1.824 885 M HA 0.131 4.516 4.480 -0.157 0.000 0.252 885 M C 1.206 177.446 176.300 -0.100 0.000 1.108 885 M CA 1.136 56.337 55.300 -0.165 0.000 1.017 885 M CB 1.234 33.728 32.600 -0.176 0.000 1.847 885 M HN -0.051 8.127 8.290 -0.185 0.000 0.652 886 T N 1.493 115.994 114.554 -0.088 0.000 2.802 886 T HA -0.462 3.966 4.350 -0.048 -0.107 0.240 886 T C 0.651 175.326 174.700 -0.043 0.000 1.158 886 T CA 2.784 64.851 62.100 -0.055 0.000 1.120 886 T CB -1.052 67.789 68.868 -0.045 0.000 0.809 886 T HN -0.119 7.976 8.240 -0.102 0.083 0.494 887 S N -0.371 115.301 115.700 -0.047 0.000 2.517 887 S HA 0.082 4.539 4.470 -0.021 0.000 0.214 887 S C -0.637 173.947 174.600 -0.027 0.000 0.991 887 S CA -0.087 58.095 58.200 -0.031 0.000 0.906 887 S CB 0.403 63.585 63.200 -0.030 0.000 0.789 887 S HN -0.308 7.957 8.310 -0.062 0.008 0.513 888 A N 0.991 123.783 122.820 -0.045 0.000 2.504 888 A HA -0.221 4.077 4.320 -0.038 0.000 0.257 888 A C -0.080 177.510 177.584 0.011 0.000 1.136 888 A CA 1.742 53.759 52.037 -0.034 0.000 0.823 888 A CB 0.107 19.073 19.000 -0.057 0.000 1.085 888 A HN 0.742 8.584 8.150 -0.067 0.268 0.521 889 T N -1.003 113.585 114.554 0.057 0.000 3.115 889 T HA 0.208 4.624 4.350 0.110 0.000 0.256 889 T C -0.069 174.804 174.700 0.289 0.000 0.970 889 T CA 1.102 63.299 62.100 0.161 0.000 1.010 889 T CB 1.841 70.813 68.868 0.173 0.000 1.151 889 T HN -0.112 8.152 8.240 0.040 0.000 0.479 890 H N 1.281 120.306 119.070 -0.074 0.000 2.834 890 H HA 0.248 4.766 4.556 -0.150 -0.052 0.369 890 H C -0.965 174.285 175.328 -0.131 0.000 1.174 890 H CA -0.963 54.999 56.048 -0.143 0.000 1.165 890 H CB 3.908 33.557 29.762 -0.187 0.000 1.820 890 H HN 0.590 8.868 8.280 0.157 0.096 0.558 891 V N -4.014 115.850 119.914 -0.083 0.000 2.711 891 V HA 0.247 4.648 4.120 0.072 -0.238 0.304 891 V C -2.381 173.562 176.094 -0.251 0.000 1.097 891 V CA -0.981 61.304 62.300 -0.026 0.000 0.906 891 V CB 2.666 34.590 31.823 0.168 0.000 1.015 891 V HN 1.128 9.098 8.190 -0.214 0.092 0.427 892 L N 6.782 127.704 121.223 -0.500 0.000 2.361 892 L HA 0.115 4.456 4.340 -0.310 -0.186 0.278 892 L C 0.839 177.476 176.870 -0.389 0.000 1.113 892 L CA 0.026 54.602 54.840 -0.440 0.000 0.849 892 L CB 0.564 42.347 42.059 -0.459 0.000 1.155 892 L HN 0.928 8.586 8.230 -0.735 0.131 0.452 893 G N 6.618 115.292 108.800 -0.211 0.000 2.697 893 G HA2 -0.376 3.531 3.960 -0.089 0.000 0.181 893 G HA3 -0.376 3.514 3.960 -0.116 0.000 0.181 893 G C -1.255 173.596 174.900 -0.081 0.000 0.306 893 G CA 0.252 45.277 45.100 -0.126 0.000 1.011 893 G HN 0.986 9.049 8.290 -0.185 0.116 0.465 894 S N 0.025 115.701 115.700 -0.040 0.000 3.883 894 S HA -0.394 4.074 4.470 -0.004 0.000 0.706 894 S C -0.734 173.881 174.600 0.026 0.000 1.196 894 S CA 1.414 59.619 58.200 0.009 0.000 1.261 894 S CB 0.680 63.915 63.200 0.058 0.000 0.459 894 S HN 0.012 8.291 8.310 -0.052 0.000 0.760 895 R N -3.776 116.740 120.500 0.026 0.000 2.725 895 R HA 0.156 4.523 4.340 0.045 0.000 0.207 895 R C 0.626 176.928 176.300 0.003 0.000 0.924 895 R CA 0.839 56.948 56.100 0.014 0.000 1.098 895 R CB 0.954 31.236 30.300 -0.031 0.000 1.602 895 R HN 0.184 8.465 8.270 0.018 0.000 0.615 896 D N 1.407 121.807 120.400 -0.001 0.000 3.146 896 D HA -0.481 4.150 4.640 -0.015 0.000 0.362 896 D C 0.902 177.184 176.300 -0.030 0.000 1.082 896 D CA 3.148 57.140 54.000 -0.012 0.000 1.135 896 D CB -0.617 40.181 40.800 -0.004 0.000 1.068 896 D HN 0.307 8.679 8.370 0.003 0.000 0.500 897 K N -3.975 116.397 120.400 -0.047 0.000 2.227 897 K HA -0.381 3.893 4.320 -0.075 0.000 0.208 897 K C 0.366 176.910 176.600 -0.094 0.000 1.045 897 K CA 2.023 58.251 56.287 -0.098 0.000 0.931 897 K CB -0.161 32.206 32.500 -0.223 0.000 0.721 897 K HN 0.321 8.553 8.250 -0.030 0.000 0.469 898 N N -4.535 114.124 118.700 -0.068 0.000 2.747 898 N HA 0.334 5.042 4.740 -0.054 0.000 0.262 898 N C -2.167 173.319 175.510 -0.040 0.000 1.261 898 N CA -1.406 51.610 53.050 -0.057 0.000 0.809 898 N CB 1.537 39.981 38.487 -0.072 0.000 1.450 898 N HN 0.305 8.460 8.380 -0.046 0.197 0.560 899 P HA -0.066 4.330 4.420 -0.040 0.000 0.233 899 P C -0.995 176.279 177.300 -0.043 0.000 1.167 899 P CA 0.907 63.984 63.100 -0.037 0.000 0.770 899 P CB 0.349 32.031 31.700 -0.030 0.000 0.837 900 A N -2.825 119.972 122.820 -0.039 0.000 2.251 900 A HA -0.013 4.287 4.320 -0.034 0.000 0.209 900 A C -0.464 177.095 177.584 -0.042 0.000 1.187 900 A CA -0.123 51.893 52.037 -0.034 0.000 0.823 900 A CB -0.294 18.693 19.000 -0.022 0.000 0.846 900 A HN 0.154 8.219 8.150 -0.037 0.063 0.486 901 A N -2.318 120.467 122.820 -0.057 0.000 2.829 901 A HA 0.375 4.862 4.320 -0.032 -0.185 0.248 901 A C -0.857 176.604 177.584 -0.204 0.000 1.654 901 A CA -1.558 50.432 52.037 -0.077 0.000 0.860 901 A CB 1.451 20.429 19.000 -0.036 0.000 1.696 901 A HN -0.564 7.368 8.150 -0.053 0.186 0.576 902 Q N -1.717 117.881 119.800 -0.338 0.000 2.337 902 Q HA 0.183 4.281 4.340 -0.403 0.000 0.270 902 Q C -0.897 174.878 176.000 -0.374 0.000 1.043 902 Q CA -0.917 54.573 55.803 -0.521 0.000 0.794 902 Q CB 3.141 31.156 28.738 -1.204 0.000 1.281 902 Q HN 0.260 8.336 8.270 -0.242 0.049 0.446 903 Q N 5.600 125.227 119.800 -0.288 0.000 3.247 903 Q HA 0.117 4.644 4.340 -0.182 -0.296 0.326 903 Q C -0.719 175.130 176.000 -0.252 0.000 1.402 903 Q CA -0.308 55.369 55.803 -0.211 0.000 0.994 903 Q CB -1.253 27.407 28.738 -0.130 0.000 1.647 903 Q HN 0.422 8.531 8.270 -0.268 0.000 0.523 904 V N -3.733 115.957 119.914 -0.374 0.000 3.336 904 V HA 0.059 4.089 4.120 -0.333 -0.109 0.304 904 V C -2.014 173.990 176.094 -0.151 0.000 1.073 904 V CA -2.243 59.826 62.300 -0.386 0.000 1.074 904 V CB 1.407 32.728 31.823 -0.837 0.000 1.161 904 V HN -0.505 7.361 8.190 -0.424 0.070 0.460 905 S N -0.647 115.066 115.700 0.022 0.000 2.874 905 S HA 0.468 4.929 4.470 -0.016 0.000 0.318 905 S C -1.212 173.458 174.600 0.116 0.000 1.109 905 S CA -2.706 55.528 58.200 0.056 0.000 0.878 905 S CB 1.954 65.205 63.200 0.085 0.000 1.307 905 S HN 0.050 8.447 8.310 0.145 0.000 0.592 906 P HA 0.044 4.390 4.420 -0.123 0.000 0.222 906 P C 1.151 178.454 177.300 0.004 0.000 1.153 906 P CA 2.258 65.383 63.100 0.042 0.000 0.798 906 P CB 0.336 32.182 31.700 0.244 0.000 0.796 907 E N -0.966 119.387 120.200 0.255 0.000 2.208 907 E HA -0.188 4.568 4.350 0.677 0.000 0.193 907 E C 1.749 178.528 176.600 0.299 0.000 0.988 907 E CA 3.314 59.940 56.400 0.376 0.000 0.828 907 E CB -0.427 29.453 29.700 0.300 0.000 0.763 907 E HN 0.105 8.579 8.360 0.235 0.027 0.478 908 W N 0.867 122.223 121.300 0.092 0.000 2.379 908 W HA -0.283 4.460 4.660 0.139 0.000 0.307 908 W C 1.466 178.107 176.519 0.202 0.000 1.200 908 W CA 4.746 62.175 57.345 0.141 0.000 1.297 908 W CB -0.025 29.525 29.460 0.151 0.000 1.140 908 W HN -0.773 7.515 8.180 0.395 0.130 0.507 909 I N -1.557 119.215 120.570 0.338 0.000 2.118 909 I HA -0.680 4.284 4.170 1.322 0.000 0.241 909 I C 1.501 177.580 176.117 -0.062 0.000 1.070 909 I CA 5.056 66.604 61.300 0.414 0.000 1.327 909 I CB -0.270 37.813 38.000 0.139 0.000 1.034 909 I HN -0.768 7.644 8.210 0.337 0.000 0.405 910 W N -2.963 118.466 121.300 0.214 0.000 2.353 910 W HA -0.503 4.220 4.660 0.106 0.000 0.319 910 W C 2.036 178.525 176.519 -0.050 0.000 1.207 910 W CA 2.743 60.141 57.345 0.088 0.000 1.291 910 W CB -0.925 28.596 29.460 0.103 0.000 1.159 910 W HN -0.750 7.071 8.180 -0.599 0.000 0.478 911 A N -1.335 121.589 122.820 0.173 0.000 1.948 911 A HA -0.427 3.926 4.320 0.055 0.000 0.220 911 A C 1.973 179.453 177.584 -0.175 0.000 1.177 911 A CA 3.008 55.057 52.037 0.021 0.000 0.636 911 A CB -1.030 18.001 19.000 0.051 0.000 0.815 911 A HN 0.549 8.757 8.150 0.268 0.103 0.449 912 C N -1.503 117.549 119.300 -0.413 0.000 2.762 912 C HA -0.239 3.889 4.460 -0.552 0.000 0.288 912 C C 2.586 177.229 174.990 -0.578 0.000 1.272 912 C CA 2.640 61.243 59.018 -0.691 0.000 1.729 912 C CB -0.513 26.402 27.740 -1.373 0.000 2.135 912 C HN 0.450 8.226 8.230 -0.392 0.219 0.482 913 I N 1.139 121.293 120.570 -0.692 0.000 2.290 913 I HA -0.548 3.211 4.170 -0.685 0.000 0.253 913 I C 1.639 177.585 176.117 -0.285 0.000 1.112 913 I CA 3.282 64.259 61.300 -0.539 0.000 1.377 913 I CB -0.030 37.760 38.000 -0.351 0.000 1.060 913 I HN 0.461 8.048 8.210 -0.875 0.098 0.428 914 R N -1.712 118.694 120.500 -0.157 0.000 2.115 914 R HA -0.218 4.079 4.340 -0.070 0.000 0.226 914 R C 1.435 177.664 176.300 -0.118 0.000 1.100 914 R CA 2.182 58.231 56.100 -0.084 0.000 0.980 914 R CB 0.035 30.334 30.300 -0.003 0.000 0.875 914 R HN 0.333 8.388 8.270 -0.138 0.133 0.445 915 K N -2.732 117.571 120.400 -0.162 0.000 2.444 915 K HA -0.064 4.194 4.320 -0.102 0.000 0.193 915 K C -0.066 176.434 176.600 -0.168 0.000 1.024 915 K CA -0.833 55.369 56.287 -0.142 0.000 1.077 915 K CB 0.113 32.530 32.500 -0.139 0.000 0.833 915 K HN -0.209 7.761 8.250 -0.210 0.153 0.517 916 R N -4.355 116.012 120.500 -0.222 0.000 3.989 916 R HA -0.460 3.734 4.340 -0.289 -0.028 0.335 916 R C -1.721 174.450 176.300 -0.215 0.000 1.223 916 R CA 1.472 57.435 56.100 -0.229 0.000 0.962 916 R CB -1.860 28.342 30.300 -0.164 0.000 1.393 916 R HN -0.190 7.719 8.270 -0.249 0.211 0.554 917 R N -6.191 114.171 120.500 -0.230 0.000 2.523 917 R HA 0.185 4.425 4.340 -0.167 0.000 0.278 917 R C -0.810 175.368 176.300 -0.204 0.000 1.150 917 R CA -2.310 53.685 56.100 -0.175 0.000 0.987 917 R CB 2.214 32.453 30.300 -0.100 0.000 1.232 917 R HN -0.850 7.184 8.270 -0.260 0.080 0.424 918 L N 3.972 125.092 121.223 -0.171 0.000 2.678 918 L HA -0.139 3.925 4.340 -0.461 0.000 0.285 918 L C -0.039 176.840 176.870 0.016 0.000 1.233 918 L CA 1.140 55.918 54.840 -0.104 0.000 0.920 918 L CB -1.566 40.644 42.059 0.251 0.000 1.176 918 L HN 0.120 8.272 8.230 -0.130 0.000 0.495 919 V N 1.047 120.930 119.914 -0.051 0.000 3.602 919 V HA 0.299 4.471 4.120 0.086 0.000 0.285 919 V C -0.436 175.910 176.094 0.419 0.000 1.187 919 V CA -2.646 59.717 62.300 0.105 0.000 0.940 919 V CB 1.695 33.504 31.823 -0.022 0.000 1.250 919 V HN -0.172 7.745 8.190 -0.455 0.000 0.455 920 A N 0.078 123.092 122.820 0.323 0.000 2.438 920 A HA 0.207 4.685 4.320 0.264 0.000 0.280 920 A C -1.660 176.185 177.584 0.435 0.000 1.160 920 A CA -1.502 50.720 52.037 0.308 0.000 0.821 920 A CB -1.830 17.277 19.000 0.178 0.000 1.101 920 A HN 0.105 8.382 8.150 0.211 0.000 0.515 921 P HA 0.009 4.102 4.420 -0.545 0.000 0.276 921 P C -1.565 175.675 177.300 -0.101 0.000 1.243 921 P CA -0.158 62.791 63.100 -0.253 0.000 0.768 921 P CB 0.679 32.024 31.700 -0.592 0.000 0.856 922 C N 0.000 119.267 119.300 -0.055 0.000 2.653 922 C HA 0.000 4.479 4.460 -0.059 -0.054 0.325 922 C CA 0.000 59.010 59.018 -0.013 0.000 1.963 922 C CB 0.000 27.770 27.740 0.050 0.000 2.134 922 C HN 0.000 8.208 8.230 -0.037 0.000 0.568