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 3eza_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 1 M HA 0.000 4.532 4.480 0.087 0.000 0.227 1 M C 0.000 176.402 176.300 0.170 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 F N 1.599 121.541 119.950 -0.013 0.000 2.654 2 F HA 0.371 4.893 4.527 -0.009 0.000 0.308 2 F C -2.727 173.069 175.800 -0.006 0.000 1.108 2 F CA 0.281 58.273 58.000 -0.012 0.000 0.957 2 F CB 3.870 42.857 39.000 -0.021 0.000 1.309 2 F HN 0.116 8.518 8.300 0.169 0.000 0.446 3 Q N 2.041 121.517 119.800 -0.540 0.000 2.462 3 Q HA 0.724 5.283 4.340 0.025 -0.204 0.285 3 Q C -2.100 173.757 176.000 -0.238 0.000 1.035 3 Q CA -1.778 53.907 55.803 -0.197 0.000 0.799 3 Q CB 3.774 32.414 28.738 -0.163 0.000 1.452 3 Q HN 0.092 7.485 8.270 -1.461 0.000 0.404 4 Q N -1.106 118.680 119.800 -0.024 0.000 2.435 4 Q HA 0.270 4.585 4.340 -0.043 0.000 0.282 4 Q C -2.430 173.586 176.000 0.026 0.000 1.020 4 Q CA -0.002 55.813 55.803 0.019 0.000 0.820 4 Q CB 4.487 33.313 28.738 0.148 0.000 1.436 4 Q HN 0.254 8.536 8.270 0.020 0.000 0.395 5 E N 3.385 123.595 120.200 0.016 0.000 2.166 5 E HA 0.807 5.381 4.350 0.017 -0.214 0.275 5 E C -1.092 175.524 176.600 0.026 0.000 0.941 5 E CA -1.328 55.081 56.400 0.015 0.000 0.784 5 E CB 1.999 31.698 29.700 -0.001 0.000 1.115 5 E HN 0.214 8.580 8.360 0.011 0.000 0.399 6 V N 5.774 125.704 119.914 0.028 0.000 2.525 6 V HA 0.311 4.448 4.120 0.029 0.000 0.299 6 V C -1.629 174.474 176.094 0.014 0.000 1.034 6 V CA -1.886 60.432 62.300 0.029 0.000 0.863 6 V CB 3.311 35.164 31.823 0.050 0.000 0.999 6 V HN 0.127 8.331 8.190 0.024 0.000 0.423 7 T N 11.364 125.924 114.554 0.011 0.000 2.743 7 T HA -0.036 4.313 4.350 -0.001 0.000 0.290 7 T C 0.125 174.827 174.700 0.004 0.000 0.908 7 T CA 0.366 62.469 62.100 0.004 0.000 1.092 7 T CB -0.648 68.222 68.868 0.004 0.000 0.882 7 T HN 0.365 8.614 8.240 0.014 0.000 0.531 8 I N 8.738 129.306 120.570 -0.005 0.000 2.828 8 I HA -0.343 3.827 4.170 0.000 0.000 0.292 8 I C 0.893 177.011 176.117 0.002 0.000 1.206 8 I CA 1.550 62.847 61.300 -0.005 0.000 1.420 8 I CB -0.447 37.540 38.000 -0.022 0.000 1.368 8 I HN -0.321 7.883 8.210 -0.011 0.000 0.556 9 T N 5.086 119.645 114.554 0.009 0.000 3.176 9 T HA 0.025 4.379 4.350 0.007 0.000 0.263 9 T C -0.781 173.928 174.700 0.014 0.000 1.021 9 T CA -1.004 61.102 62.100 0.010 0.000 0.905 9 T CB -0.019 68.857 68.868 0.013 0.000 1.057 9 T HN 0.547 8.795 8.240 0.013 0.000 0.558 10 A N 2.726 125.556 122.820 0.016 0.000 2.396 10 A HA 0.366 4.793 4.320 0.030 -0.088 0.279 10 A C -0.925 176.669 177.584 0.017 0.000 1.165 10 A CA -2.418 49.634 52.037 0.026 0.000 0.824 10 A CB -0.073 18.951 19.000 0.040 0.000 1.100 10 A HN -0.234 7.849 8.150 0.012 0.074 0.516 11 P HA -0.147 4.471 4.420 -0.001 -0.198 0.226 11 P C -0.891 176.403 177.300 -0.010 0.000 1.146 11 P CA 1.229 64.329 63.100 0.000 0.000 0.773 11 P CB 0.132 31.832 31.700 -0.001 0.000 0.772 12 N N -3.622 115.074 118.700 -0.007 0.000 2.200 12 N HA 0.038 4.750 4.740 -0.047 0.000 0.224 12 N C 0.256 175.765 175.510 -0.002 0.000 1.179 12 N CA -0.662 52.367 53.050 -0.036 0.000 0.877 12 N CB 0.970 39.394 38.487 -0.106 0.000 1.072 12 N HN -0.374 7.941 8.380 0.014 0.074 0.519 13 G N -0.561 108.251 108.800 0.019 0.000 2.855 13 G HA2 -0.396 3.570 3.960 0.011 0.000 0.352 13 G HA3 -0.396 3.574 3.960 0.017 0.000 0.352 13 G C -1.204 173.734 174.900 0.064 0.000 1.415 13 G CA -0.296 44.819 45.100 0.025 0.000 0.871 13 G HN -0.020 8.090 8.290 0.015 0.189 0.543 14 L N 2.562 123.803 121.223 0.029 0.000 2.404 14 L HA 0.054 4.415 4.340 0.034 0.000 0.277 14 L C -0.954 175.952 176.870 0.060 0.000 1.184 14 L CA -0.464 54.385 54.840 0.016 0.000 1.013 14 L CB -0.520 41.490 42.059 -0.082 0.000 1.318 14 L HN -0.421 7.809 8.230 -0.001 0.000 0.435 15 H N 3.749 122.805 119.070 -0.023 0.000 2.683 15 H HA 0.281 4.825 4.556 -0.020 0.000 0.276 15 H C 0.824 176.145 175.328 -0.012 0.000 1.564 15 H CA -0.948 55.090 56.048 -0.016 0.000 1.590 15 H CB 0.801 30.558 29.762 -0.010 0.000 1.692 15 H HN -0.462 8.007 8.280 0.316 0.000 0.871 16 T N -0.672 113.756 114.554 -0.210 0.000 2.720 16 T HA -0.338 3.933 4.350 -0.131 0.000 0.268 16 T C 1.881 176.348 174.700 -0.388 0.000 1.037 16 T CA 4.789 66.754 62.100 -0.226 0.000 1.144 16 T CB -0.610 68.214 68.868 -0.073 0.000 0.864 16 T HN 0.340 8.640 8.240 0.100 0.000 0.444 17 R N 1.166 121.190 120.500 -0.793 0.000 2.070 17 R HA -0.118 4.076 4.340 -0.243 0.000 0.232 17 R C -0.974 175.166 176.300 -0.267 0.000 1.138 17 R CA 3.823 59.655 56.100 -0.447 0.000 0.936 17 R CB -2.270 27.804 30.300 -0.377 0.000 0.839 17 R HN -0.730 6.587 8.270 -1.587 0.000 0.429 18 P HA -0.117 4.292 4.420 -0.019 0.000 0.218 18 P C 1.170 178.466 177.300 -0.006 0.000 1.149 18 P CA 2.365 65.425 63.100 -0.066 0.000 0.817 18 P CB -0.577 31.107 31.700 -0.026 0.000 0.785 19 A N -1.389 121.394 122.820 -0.061 0.000 1.858 19 A HA -0.325 4.040 4.320 0.076 0.000 0.216 19 A C 1.793 179.410 177.584 0.054 0.000 1.190 19 A CA 3.206 55.253 52.037 0.016 0.000 0.617 19 A CB -1.022 17.951 19.000 -0.045 0.000 0.827 19 A HN -0.081 7.959 8.150 -0.154 0.018 0.443 20 A N -2.167 120.639 122.820 -0.024 0.000 1.917 20 A HA -0.426 3.876 4.320 -0.030 0.000 0.219 20 A C 2.363 179.948 177.584 0.002 0.000 1.182 20 A CA 3.137 55.158 52.037 -0.026 0.000 0.633 20 A CB -0.951 18.017 19.000 -0.054 0.000 0.819 20 A HN -0.152 7.952 8.150 -0.077 0.000 0.448 21 Q N -1.211 118.601 119.800 0.019 0.000 2.123 21 Q HA -0.267 4.072 4.340 -0.001 0.000 0.199 21 Q C 2.156 178.195 176.000 0.064 0.000 0.966 21 Q CA 2.635 58.456 55.803 0.029 0.000 0.845 21 Q CB 0.167 28.926 28.738 0.035 0.000 0.907 21 Q HN -0.697 7.489 8.270 0.006 0.088 0.439 22 F N 1.589 121.526 119.950 -0.021 0.000 2.075 22 F HA -0.388 4.152 4.527 0.021 0.000 0.297 22 F C 1.509 177.311 175.800 0.003 0.000 1.113 22 F CA 3.870 61.871 58.000 0.002 0.000 1.218 22 F CB 0.272 39.271 39.000 -0.002 0.000 0.984 22 F HN 0.462 8.708 8.300 0.230 0.192 0.472 23 V N -0.970 119.001 119.914 0.094 0.000 2.626 23 V HA -0.418 3.654 4.120 -0.081 0.000 0.252 23 V C 1.903 177.936 176.094 -0.102 0.000 1.067 23 V CA 2.366 64.653 62.300 -0.022 0.000 1.081 23 V CB -1.032 30.816 31.823 0.041 0.000 0.686 23 V HN 0.597 8.812 8.190 0.221 0.107 0.468 24 K N 0.459 120.809 120.400 -0.083 0.000 2.026 24 K HA -0.413 3.852 4.320 -0.092 0.000 0.208 24 K C 2.084 178.596 176.600 -0.147 0.000 1.048 24 K CA 3.694 59.922 56.287 -0.098 0.000 0.929 24 K CB -0.243 32.215 32.500 -0.070 0.000 0.713 24 K HN -0.529 7.578 8.250 -0.043 0.117 0.439 25 E N -1.882 118.218 120.200 -0.165 0.000 2.051 25 E HA -0.262 3.975 4.350 -0.187 0.000 0.192 25 E C 2.611 179.101 176.600 -0.183 0.000 0.991 25 E CA 2.663 58.959 56.400 -0.173 0.000 0.799 25 E CB -0.209 29.421 29.700 -0.117 0.000 0.748 25 E HN -0.677 7.588 8.360 -0.158 0.000 0.449 26 A N 0.519 123.219 122.820 -0.200 0.000 1.858 26 A HA -0.382 4.005 4.320 0.112 0.000 0.216 26 A C 1.970 179.518 177.584 -0.060 0.000 1.190 26 A CA 3.326 55.318 52.037 -0.075 0.000 0.617 26 A CB -0.622 18.276 19.000 -0.169 0.000 0.827 26 A HN -0.497 7.454 8.150 -0.331 0.000 0.443 27 K N -3.849 116.489 120.400 -0.102 0.000 2.442 27 K HA -0.252 4.039 4.320 -0.048 0.000 0.200 27 K C 1.404 177.909 176.600 -0.159 0.000 1.045 27 K CA 2.024 58.257 56.287 -0.090 0.000 0.937 27 K CB -0.270 32.182 32.500 -0.080 0.000 0.757 27 K HN -0.227 7.953 8.250 -0.116 0.000 0.474 28 G N -3.012 105.611 108.800 -0.295 0.000 2.511 28 G HA2 -0.055 3.697 3.960 -0.346 0.000 0.217 28 G HA3 -0.055 3.487 3.960 -0.696 0.000 0.217 28 G C -0.113 174.411 174.900 -0.627 0.000 1.133 28 G CA 0.209 45.004 45.100 -0.508 0.000 0.792 28 G HN -0.603 7.309 8.290 -0.285 0.207 0.539 29 F N -1.008 118.889 119.950 -0.087 0.000 2.450 29 F HA 0.196 4.677 4.527 -0.076 0.000 0.332 29 F C -0.082 175.686 175.800 -0.054 0.000 1.093 29 F CA -1.386 56.568 58.000 -0.077 0.000 1.003 29 F CB 1.614 40.560 39.000 -0.090 0.000 1.151 29 F HN -0.335 7.679 8.300 -0.200 0.167 0.474 30 T N 1.291 115.935 114.554 0.150 0.000 3.065 30 T HA 0.029 4.411 4.350 0.053 0.000 0.252 30 T C 0.183 174.926 174.700 0.072 0.000 1.099 30 T CA 0.513 62.657 62.100 0.075 0.000 1.063 30 T CB 0.253 69.148 68.868 0.045 0.000 0.948 30 T HN 0.658 9.006 8.240 0.179 0.000 0.506 31 S N 0.230 115.982 115.700 0.087 0.000 2.573 31 S HA -0.192 4.296 4.470 0.032 0.000 0.277 31 S C -0.288 174.338 174.600 0.043 0.000 1.346 31 S CA 0.321 58.546 58.200 0.042 0.000 1.034 31 S CB 0.827 64.027 63.200 0.001 0.000 0.879 31 S HN -0.731 7.615 8.310 0.136 0.046 0.528 32 E N 2.801 123.020 120.200 0.032 0.000 2.376 32 E HA -0.058 4.317 4.350 0.042 0.000 0.266 32 E C -1.519 175.105 176.600 0.040 0.000 1.009 32 E CA 0.829 57.252 56.400 0.037 0.000 0.902 32 E CB 0.873 30.593 29.700 0.032 0.000 0.972 32 E HN -0.334 8.041 8.360 0.026 0.000 0.439 33 I N 5.718 126.318 120.570 0.051 0.000 2.498 33 I HA 0.363 4.675 4.170 0.055 -0.109 0.290 33 I C -0.968 175.196 176.117 0.079 0.000 1.032 33 I CA -0.885 60.452 61.300 0.061 0.000 1.073 33 I CB 2.855 40.892 38.000 0.061 0.000 1.251 33 I HN 0.290 8.533 8.210 0.054 0.000 0.426 34 T N 8.150 122.754 114.554 0.083 0.000 2.893 34 T HA 0.576 5.096 4.350 0.090 -0.116 0.291 34 T C -1.475 173.286 174.700 0.102 0.000 1.028 34 T CA -1.426 60.725 62.100 0.085 0.000 0.995 34 T CB 2.685 71.589 68.868 0.059 0.000 1.051 34 T HN 0.977 9.156 8.240 0.079 0.108 0.470 35 V N 4.845 124.819 119.914 0.100 0.000 2.581 35 V HA 0.585 4.899 4.120 0.097 -0.137 0.303 35 V C -0.868 175.252 176.094 0.043 0.000 1.041 35 V CA -2.209 60.142 62.300 0.085 0.000 0.907 35 V CB 1.912 33.784 31.823 0.081 0.000 0.994 35 V HN 0.610 8.854 8.190 0.091 0.000 0.442 36 T N 8.378 122.948 114.554 0.027 0.000 2.881 36 T HA 0.430 4.909 4.350 0.014 -0.120 0.291 36 T C -1.722 172.978 174.700 0.000 0.000 0.990 36 T CA -0.557 61.550 62.100 0.013 0.000 0.976 36 T CB 1.508 70.382 68.868 0.011 0.000 0.970 36 T HN 0.760 9.018 8.240 0.029 0.000 0.438 37 S N 5.885 121.583 115.700 -0.004 0.000 2.672 37 S HA 0.380 4.843 4.470 -0.012 0.000 0.291 37 S C -0.803 173.792 174.600 -0.008 0.000 1.145 37 S CA -0.917 57.276 58.200 -0.011 0.000 1.013 37 S CB 2.115 65.301 63.200 -0.022 0.000 1.017 37 S HN 0.943 9.139 8.310 -0.001 0.113 0.487 38 N N 7.947 126.642 118.700 -0.008 0.000 2.678 38 N HA -0.342 4.395 4.740 -0.006 0.000 0.268 38 N C 0.297 175.805 175.510 -0.003 0.000 1.010 38 N CA 0.687 53.734 53.050 -0.006 0.000 0.784 38 N CB -1.171 37.312 38.487 -0.006 0.000 0.905 38 N HN 0.838 9.213 8.380 -0.009 0.000 0.552 39 G N -6.580 102.219 108.800 -0.002 0.000 2.257 39 G HA2 -0.453 3.507 3.960 0.001 0.000 0.267 39 G HA3 -0.453 3.507 3.960 0.000 0.000 0.267 39 G C -0.690 174.212 174.900 0.003 0.000 0.984 39 G CA 0.322 45.422 45.100 0.001 0.000 0.626 39 G HN 0.198 8.487 8.290 -0.003 0.000 0.540 40 K N 2.940 123.342 120.400 0.003 0.000 2.307 40 K HA 0.287 4.613 4.320 0.009 0.000 0.263 40 K C -1.574 175.032 176.600 0.009 0.000 0.973 40 K CA -1.047 55.245 56.287 0.007 0.000 0.846 40 K CB 1.937 34.441 32.500 0.006 0.000 1.100 40 K HN -0.008 8.023 8.250 0.000 0.220 0.438 41 S N 4.153 119.862 115.700 0.016 0.000 2.536 41 S HA 0.891 5.520 4.470 0.021 -0.146 0.298 41 S C -1.271 173.349 174.600 0.033 0.000 1.083 41 S CA -1.240 56.974 58.200 0.023 0.000 0.995 41 S CB 2.924 66.138 63.200 0.024 0.000 1.058 41 S HN 0.396 8.716 8.310 0.017 0.000 0.488 42 A N 3.548 126.394 122.820 0.043 0.000 2.566 42 A HA 0.457 4.810 4.320 0.055 0.000 0.292 42 A C -2.127 175.504 177.584 0.078 0.000 1.112 42 A CA -1.106 50.966 52.037 0.057 0.000 0.707 42 A CB 2.996 22.029 19.000 0.054 0.000 1.302 42 A HN 0.407 8.583 8.150 0.044 0.000 0.409 43 S N -0.830 114.922 115.700 0.086 0.000 2.513 43 S HA 0.260 4.786 4.470 0.094 0.000 0.276 43 S C 1.310 175.985 174.600 0.124 0.000 1.254 43 S CA -0.649 57.609 58.200 0.096 0.000 1.053 43 S CB 1.089 64.338 63.200 0.083 0.000 0.958 43 S HN 0.230 8.590 8.310 0.082 0.000 0.491 44 A N 6.343 129.255 122.820 0.154 0.000 2.119 44 A HA -0.166 4.337 4.320 0.304 0.000 0.217 44 A C -0.090 177.559 177.584 0.109 0.000 1.153 44 A CA 2.362 54.527 52.037 0.213 0.000 0.692 44 A CB -0.092 19.038 19.000 0.216 0.000 0.799 44 A HN 0.218 8.452 8.150 0.140 0.000 0.458 45 K N -6.346 114.099 120.400 0.075 0.000 2.520 45 K HA -0.043 4.289 4.320 0.021 0.000 0.205 45 K C -1.170 175.463 176.600 0.055 0.000 1.035 45 K CA -0.260 56.054 56.287 0.044 0.000 1.188 45 K CB -0.834 31.690 32.500 0.040 0.000 0.894 45 K HN 0.125 8.373 8.250 0.083 0.052 0.497 46 S N 0.470 116.212 115.700 0.070 0.000 2.461 46 S HA 0.153 4.670 4.470 0.079 0.000 0.216 46 S C -1.113 173.507 174.600 0.034 0.000 1.201 46 S CA -0.983 57.267 58.200 0.083 0.000 1.171 46 S CB 1.394 64.677 63.200 0.138 0.000 1.169 46 S HN -0.503 7.634 8.310 0.085 0.224 0.456 47 L N 6.504 127.663 121.223 -0.107 0.000 2.083 47 L HA -0.260 4.047 4.340 -0.056 0.000 0.209 47 L C 0.821 177.610 176.870 -0.136 0.000 1.083 47 L CA 2.974 57.715 54.840 -0.165 0.000 0.752 47 L CB -0.161 41.708 42.059 -0.317 0.000 0.899 47 L HN 0.523 8.656 8.230 -0.163 0.000 0.433 48 F N -2.070 117.897 119.950 0.029 0.000 2.069 48 F HA -0.427 4.111 4.527 0.019 0.000 0.298 48 F C 1.733 177.546 175.800 0.021 0.000 1.113 48 F CA 3.388 61.401 58.000 0.022 0.000 1.214 48 F CB -0.977 38.035 39.000 0.019 0.000 0.978 48 F HN -0.233 7.816 8.300 -0.396 0.014 0.474 49 K N -2.383 118.155 120.400 0.230 0.000 2.062 49 K HA -0.231 4.164 4.320 0.125 0.000 0.205 49 K C 2.526 179.177 176.600 0.084 0.000 1.051 49 K CA 2.416 58.782 56.287 0.133 0.000 0.941 49 K CB -0.147 32.420 32.500 0.113 0.000 0.719 49 K HN -0.660 7.746 8.250 0.259 0.000 0.440 50 L N 0.462 121.725 121.223 0.068 0.000 1.990 50 L HA -0.452 3.903 4.340 0.026 0.000 0.213 50 L C 2.038 178.918 176.870 0.018 0.000 1.072 50 L CA 3.621 58.479 54.840 0.030 0.000 0.755 50 L CB -0.423 41.647 42.059 0.018 0.000 0.889 50 L HN 0.080 8.356 8.230 0.078 0.000 0.432 51 Q N -4.270 115.546 119.800 0.026 0.000 2.404 51 Q HA -0.304 4.041 4.340 0.009 0.000 0.214 51 Q C 1.580 177.597 176.000 0.029 0.000 0.992 51 Q CA 2.491 58.309 55.803 0.026 0.000 0.899 51 Q CB -0.475 28.293 28.738 0.049 0.000 0.921 51 Q HN -0.190 8.097 8.270 0.028 0.000 0.453 52 T N -5.535 109.040 114.554 0.036 0.000 3.113 52 T HA -0.079 4.288 4.350 0.028 0.000 0.256 52 T C 0.476 175.184 174.700 0.014 0.000 1.131 52 T CA 0.931 63.048 62.100 0.029 0.000 1.074 52 T CB 0.369 69.259 68.868 0.037 0.000 0.944 52 T HN -0.176 7.886 8.240 0.045 0.206 0.516 53 L N 2.684 123.910 121.223 0.004 0.000 2.260 53 L HA 0.175 4.513 4.340 -0.005 0.000 0.289 53 L C -0.029 176.831 176.870 -0.017 0.000 1.057 53 L CA -0.850 53.983 54.840 -0.010 0.000 0.811 53 L CB -0.016 42.029 42.059 -0.025 0.000 1.184 53 L HN 0.414 8.462 8.230 0.004 0.185 0.429 54 G N 3.784 112.576 108.800 -0.012 0.000 2.588 54 G HA2 0.029 3.983 3.960 -0.009 0.000 0.297 54 G HA3 0.029 3.984 3.960 -0.008 0.000 0.297 54 G C -0.769 174.117 174.900 -0.023 0.000 0.874 54 G CA -0.184 44.908 45.100 -0.012 0.000 1.607 54 G HN 0.415 8.700 8.290 -0.008 0.000 0.486 55 L N 6.864 128.067 121.223 -0.033 0.000 2.314 55 L HA 0.257 4.571 4.340 -0.043 0.000 0.275 55 L C -0.576 176.276 176.870 -0.030 0.000 1.068 55 L CA -1.432 53.380 54.840 -0.046 0.000 0.894 55 L CB -1.079 40.928 42.059 -0.086 0.000 1.275 55 L HN -0.402 7.809 8.230 -0.032 0.000 0.432 56 T N -0.330 114.211 114.554 -0.021 0.000 2.849 56 T HA 0.199 4.544 4.350 -0.008 0.000 0.276 56 T C -0.488 174.204 174.700 -0.012 0.000 0.971 56 T CA -3.051 59.042 62.100 -0.012 0.000 0.949 56 T CB 1.914 70.776 68.868 -0.010 0.000 1.093 56 T HN -0.415 7.812 8.240 -0.021 0.000 0.545 57 Q N 2.483 122.279 119.800 -0.007 0.000 2.263 57 Q HA -0.392 3.946 4.340 -0.004 0.000 0.270 57 Q C 0.477 176.473 176.000 -0.006 0.000 1.104 57 Q CA 1.476 57.276 55.803 -0.005 0.000 0.909 57 Q CB -0.560 28.176 28.738 -0.003 0.000 1.214 57 Q HN 0.284 8.549 8.270 -0.007 0.000 0.400 58 G N 6.681 115.477 108.800 -0.006 0.000 2.163 58 G HA2 -0.334 3.660 3.960 -0.003 0.000 0.213 58 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.213 58 G C -0.622 174.273 174.900 -0.008 0.000 0.991 58 G CA -0.319 44.778 45.100 -0.005 0.000 0.653 58 G HN 0.690 8.874 8.290 -0.007 0.102 0.518 59 T N 4.809 119.355 114.554 -0.013 0.000 2.739 59 T HA 0.056 4.398 4.350 -0.013 0.000 0.298 59 T C -0.565 174.125 174.700 -0.017 0.000 0.929 59 T CA 0.845 62.935 62.100 -0.016 0.000 1.014 59 T CB 0.150 69.005 68.868 -0.022 0.000 0.914 59 T HN -0.477 7.709 8.240 -0.014 0.046 0.509 60 V N 10.247 130.154 119.914 -0.012 0.000 2.439 60 V HA -0.105 4.178 4.120 -0.007 -0.167 0.271 60 V C -0.238 175.849 176.094 -0.012 0.000 1.040 60 V CA 0.407 62.702 62.300 -0.009 0.000 1.002 60 V CB -0.597 31.223 31.823 -0.006 0.000 1.000 60 V HN 0.320 8.504 8.190 -0.010 0.000 0.477 61 V N 4.841 124.747 119.914 -0.013 0.000 3.234 61 V HA 0.645 4.831 4.120 -0.014 -0.075 0.317 61 V C -0.928 175.167 176.094 0.001 0.000 1.147 61 V CA -2.946 59.346 62.300 -0.014 0.000 1.037 61 V CB 3.219 35.022 31.823 -0.034 0.000 1.148 61 V HN -0.214 7.969 8.190 -0.011 0.000 0.455 62 T N 1.454 116.013 114.554 0.008 0.000 2.879 62 T HA 0.565 5.133 4.350 0.021 -0.205 0.290 62 T C -1.069 173.658 174.700 0.044 0.000 0.993 62 T CA -0.765 61.346 62.100 0.018 0.000 0.975 62 T CB 2.030 70.898 68.868 0.000 0.000 0.981 62 T HN -0.005 8.238 8.240 0.005 0.000 0.439 63 I N 8.350 128.963 120.570 0.071 0.000 2.312 63 I HA 0.305 4.677 4.170 0.120 -0.129 0.290 63 I C -1.560 174.611 176.117 0.090 0.000 1.008 63 I CA -0.696 60.672 61.300 0.113 0.000 1.226 63 I CB 1.070 39.171 38.000 0.168 0.000 1.371 63 I HN 0.708 8.958 8.210 0.068 0.000 0.468 64 S N 7.255 123.001 115.700 0.077 0.000 2.473 64 S HA 0.855 5.536 4.470 0.062 -0.174 0.307 64 S C -1.480 173.161 174.600 0.068 0.000 1.094 64 S CA -2.235 56.001 58.200 0.059 0.000 1.070 64 S CB 2.200 65.418 63.200 0.029 0.000 1.019 64 S HN 0.698 9.057 8.310 0.082 0.000 0.480 65 A N 1.629 124.494 122.820 0.075 0.000 2.572 65 A HA 0.658 5.103 4.320 0.047 -0.096 0.295 65 A C -2.843 174.771 177.584 0.050 0.000 1.072 65 A CA -0.800 51.269 52.037 0.053 0.000 0.691 65 A CB 4.260 23.277 19.000 0.029 0.000 1.291 65 A HN 0.371 8.580 8.150 0.099 0.000 0.404 66 E N 0.975 121.194 120.200 0.032 0.000 2.287 66 E HA 0.378 4.997 4.350 0.033 -0.249 0.274 66 E C -0.942 175.666 176.600 0.014 0.000 0.896 66 E CA -1.539 54.877 56.400 0.028 0.000 0.788 66 E CB 3.094 32.812 29.700 0.030 0.000 1.244 66 E HN -0.071 8.306 8.360 0.028 0.000 0.408 67 G N 5.661 114.463 108.800 0.003 0.000 2.351 67 G HA2 -0.122 3.841 3.960 0.006 0.000 0.279 67 G HA3 -0.122 3.841 3.960 0.005 0.000 0.279 67 G C -1.885 173.006 174.900 -0.014 0.000 1.297 67 G CA 0.189 45.289 45.100 0.000 0.000 0.886 67 G HN -0.103 8.659 8.290 -0.000 -0.472 0.493 68 E N -0.425 119.771 120.200 -0.007 0.000 2.051 68 E HA -0.232 4.110 4.350 -0.013 0.000 0.192 68 E C 0.006 176.581 176.600 -0.042 0.000 0.991 68 E CA 2.766 59.159 56.400 -0.012 0.000 0.799 68 E CB 0.139 29.845 29.700 0.009 0.000 0.748 68 E HN 0.215 8.579 8.360 0.005 0.000 0.449 69 D N -3.341 117.021 120.400 -0.064 0.000 2.402 69 D HA 0.269 4.809 4.640 -0.167 0.000 0.216 69 D C 0.822 176.934 176.300 -0.313 0.000 1.128 69 D CA 0.263 54.148 54.000 -0.192 0.000 0.833 69 D CB -0.904 39.787 40.800 -0.181 0.000 0.971 69 D HN 0.127 8.480 8.370 -0.027 0.000 0.503 70 E N -1.122 118.969 120.200 -0.180 0.000 2.208 70 E HA -0.447 3.812 4.350 -0.152 0.000 0.202 70 E C 1.423 177.905 176.600 -0.197 0.000 1.014 70 E CA 2.887 59.198 56.400 -0.149 0.000 0.819 70 E CB -0.820 28.852 29.700 -0.045 0.000 0.735 70 E HN -0.368 7.751 8.360 -0.109 0.175 0.469 71 Q N -1.010 118.653 119.800 -0.228 0.000 2.079 71 Q HA -0.303 3.826 4.340 -0.351 0.000 0.200 71 Q C 2.291 178.107 176.000 -0.306 0.000 0.974 71 Q CA 2.768 58.395 55.803 -0.293 0.000 0.840 71 Q CB -0.231 28.347 28.738 -0.267 0.000 0.898 71 Q HN 0.219 8.346 8.270 -0.198 0.024 0.430 72 K N 0.112 120.281 120.400 -0.384 0.000 2.001 72 K HA -0.277 3.926 4.320 -0.195 0.000 0.208 72 K C 2.268 178.559 176.600 -0.516 0.000 1.048 72 K CA 3.248 59.269 56.287 -0.444 0.000 0.932 72 K CB -0.318 31.778 32.500 -0.673 0.000 0.715 72 K HN -0.275 7.655 8.250 -0.401 0.080 0.437 73 A N -1.090 121.217 122.820 -0.855 0.000 1.958 73 A HA -0.253 3.735 4.320 -0.553 0.000 0.221 73 A C 2.509 180.004 177.584 -0.148 0.000 1.178 73 A CA 3.101 54.803 52.037 -0.559 0.000 0.642 73 A CB -0.781 17.950 19.000 -0.448 0.000 0.816 73 A HN -0.250 7.261 8.150 -1.064 0.000 0.453 74 V N -2.517 117.339 119.914 -0.097 0.000 2.535 74 V HA -0.383 3.790 4.120 0.089 0.000 0.246 74 V C 2.206 178.339 176.094 0.065 0.000 1.045 74 V CA 3.696 66.027 62.300 0.051 0.000 1.058 74 V CB -0.488 31.433 31.823 0.163 0.000 0.689 74 V HN -0.638 7.429 8.190 -0.174 0.019 0.461 75 E N 0.746 120.959 120.200 0.022 0.000 2.106 75 E HA -0.295 4.073 4.350 0.031 0.000 0.192 75 E C 2.556 179.211 176.600 0.091 0.000 0.984 75 E CA 3.264 59.696 56.400 0.053 0.000 0.806 75 E CB 0.040 29.762 29.700 0.037 0.000 0.750 75 E HN -0.642 7.609 8.360 -0.052 0.077 0.458 76 H N -0.378 118.679 119.070 -0.022 0.000 2.355 76 H HA -0.032 4.543 4.556 0.032 0.000 0.303 76 H C 2.255 177.613 175.328 0.050 0.000 1.061 76 H CA 3.466 59.532 56.048 0.031 0.000 1.368 76 H CB 0.130 29.941 29.762 0.081 0.000 1.412 76 H HN 0.365 8.842 8.280 0.329 0.000 0.523 77 L N -1.232 120.097 121.223 0.176 0.000 2.079 77 L HA -0.384 4.033 4.340 0.129 0.000 0.210 77 L C 2.070 179.057 176.870 0.195 0.000 1.081 77 L CA 3.116 58.048 54.840 0.153 0.000 0.752 77 L CB -0.536 41.590 42.059 0.113 0.000 0.896 77 L HN -0.334 7.993 8.230 0.161 0.000 0.433 78 V N -0.807 119.196 119.914 0.149 0.000 2.343 78 V HA -0.526 3.678 4.120 0.141 0.000 0.247 78 V C 1.770 177.918 176.094 0.090 0.000 1.051 78 V CA 4.478 66.852 62.300 0.123 0.000 1.036 78 V CB -0.562 31.324 31.823 0.105 0.000 0.654 78 V HN -0.298 7.961 8.190 0.132 0.011 0.451 79 K N -0.701 119.734 120.400 0.058 0.000 1.991 79 K HA -0.356 3.979 4.320 0.025 0.000 0.207 79 K C 2.372 179.006 176.600 0.055 0.000 1.045 79 K CA 3.420 59.722 56.287 0.026 0.000 0.937 79 K CB -0.065 32.412 32.500 -0.037 0.000 0.720 79 K HN -0.950 7.254 8.250 0.050 0.076 0.438 80 L N -0.628 120.642 121.223 0.079 0.000 2.129 80 L HA -0.354 4.032 4.340 0.076 0.000 0.212 80 L C 1.770 178.726 176.870 0.143 0.000 1.087 80 L CA 3.018 57.921 54.840 0.106 0.000 0.757 80 L CB -0.061 42.073 42.059 0.126 0.000 0.896 80 L HN 0.266 8.441 8.230 0.074 0.099 0.434 81 M N -1.899 117.806 119.600 0.175 0.000 2.200 81 M HA -0.276 4.303 4.480 0.165 0.000 0.265 81 M C 1.922 178.271 176.300 0.081 0.000 1.066 81 M CA 3.235 58.628 55.300 0.154 0.000 1.127 81 M CB 0.060 32.760 32.600 0.166 0.000 1.379 81 M HN 0.189 8.362 8.290 0.173 0.221 0.420 82 A N -2.627 120.235 122.820 0.070 0.000 2.208 82 A HA -0.015 4.327 4.320 0.037 0.000 0.209 82 A C 0.849 178.455 177.584 0.038 0.000 1.161 82 A CA 1.718 53.781 52.037 0.044 0.000 0.782 82 A CB -0.313 18.709 19.000 0.037 0.000 0.816 82 A HN -0.104 7.996 8.150 0.080 0.098 0.477 83 E N -3.886 116.342 120.200 0.046 0.000 2.526 83 E HA 0.084 4.451 4.350 0.028 0.000 0.208 83 E C -0.613 176.013 176.600 0.042 0.000 0.997 83 E CA -0.583 55.839 56.400 0.037 0.000 0.961 83 E CB 1.395 31.114 29.700 0.031 0.000 1.030 83 E HN -0.113 8.085 8.360 0.061 0.199 0.483 84 L N 0.671 121.926 121.223 0.053 0.000 2.319 84 L HA -0.023 4.348 4.340 0.051 0.000 0.280 84 L C -0.712 176.186 176.870 0.046 0.000 1.099 84 L CA 0.076 54.948 54.840 0.053 0.000 0.828 84 L CB 0.448 42.546 42.059 0.065 0.000 1.150 84 L HN -0.745 7.520 8.230 0.059 0.000 0.442 85 E N 0.000 120.228 120.200 0.047 0.000 2.725 85 E HA 0.000 4.372 4.350 0.036 0.000 0.291 85 E CA 0.000 56.426 56.400 0.043 0.000 0.976 85 E CB 0.000 29.721 29.700 0.034 0.000 0.812 85 E HN 0.000 8.388 8.360 0.047 0.000 0.440