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 1xsx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKKSKLEII QAILEACKSG SPKTRIMYGA NLSYALTGRY IKMLMDLEII DATA SEQUENCE RQEGKQYMLT KKGEELLEDI RKFNEMRKNM DQLKEKINSV LSIRQ 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 A HA 0.000 4.325 4.320 0.008 0.000 0.244 1 A C 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 K N 1.642 122.049 120.400 0.012 0.000 2.322 2 K HA 0.089 4.418 4.320 0.015 0.000 0.283 2 K C 0.071 176.683 176.600 0.020 0.000 1.042 2 K CA 0.154 56.450 56.287 0.015 0.000 0.958 2 K CB 0.152 32.659 32.500 0.011 0.000 0.984 2 K HN 0.176 8.433 8.250 0.011 0.000 0.473 3 K N -0.084 120.330 120.400 0.024 0.000 1.836 3 K HA -0.100 4.241 4.320 0.035 0.000 0.128 3 K C -1.633 174.987 176.600 0.033 0.000 2.070 3 K CA 0.491 56.795 56.287 0.030 0.000 0.974 3 K CB 0.921 33.436 32.500 0.025 0.000 2.150 3 K HN 0.414 8.678 8.250 0.023 0.000 0.386 4 K N -1.227 119.195 120.400 0.036 0.000 2.250 4 K HA 0.172 4.524 4.320 0.053 0.000 0.261 4 K C -1.491 175.153 176.600 0.072 0.000 1.047 4 K CA -0.984 55.334 56.287 0.052 0.000 0.884 4 K CB 2.159 34.689 32.500 0.050 0.000 1.476 4 K HN -0.268 8.001 8.250 0.032 0.000 0.445 5 S N -1.244 114.540 115.700 0.139 0.000 3.084 5 S HA -0.188 4.540 4.470 0.430 0.000 0.277 5 S C -0.735 173.929 174.600 0.107 0.000 1.295 5 S CA 1.907 60.259 58.200 0.253 0.000 1.170 5 S CB -0.066 63.229 63.200 0.157 0.000 1.412 5 S HN 0.295 8.693 8.310 0.147 0.000 0.669 6 K N -4.026 116.359 120.400 -0.025 0.000 2.256 6 K HA -0.115 3.919 4.320 -0.476 0.000 0.130 6 K C -1.137 175.392 176.600 -0.118 0.000 2.157 6 K CA 0.959 57.118 56.287 -0.214 0.000 1.240 6 K CB -0.464 31.936 32.500 -0.166 0.000 2.378 6 K HN -0.426 7.781 8.250 0.040 0.067 0.491 7 L N 0.152 121.354 121.223 -0.036 0.000 2.276 7 L HA 0.096 4.424 4.340 -0.019 0.000 0.194 7 L C 1.191 178.079 176.870 0.031 0.000 1.099 7 L CA 2.022 56.862 54.840 -0.000 0.000 0.800 7 L CB 0.772 42.848 42.059 0.029 0.000 0.994 7 L HN -0.570 7.653 8.230 -0.011 0.000 0.475 8 E N 0.190 120.415 120.200 0.043 0.000 2.011 8 E HA -0.287 4.093 4.350 0.049 0.000 0.191 8 E C 2.320 178.954 176.600 0.057 0.000 0.980 8 E CA 3.237 59.666 56.400 0.048 0.000 0.814 8 E CB -0.195 29.530 29.700 0.042 0.000 0.775 8 E HN -0.783 7.601 8.360 0.041 0.000 0.454 9 I N -0.459 120.156 120.570 0.076 0.000 2.143 9 I HA -0.477 3.738 4.170 0.076 0.000 0.245 9 I C 1.964 178.153 176.117 0.121 0.000 1.068 9 I CA 3.944 65.308 61.300 0.105 0.000 1.326 9 I CB 0.004 38.099 38.000 0.158 0.000 1.028 9 I HN 0.126 8.380 8.210 0.073 0.000 0.412 10 I N -1.385 119.250 120.570 0.108 0.000 2.142 10 I HA -0.573 3.672 4.170 0.124 0.000 0.240 10 I C 2.089 178.233 176.117 0.046 0.000 1.078 10 I CA 3.998 65.336 61.300 0.063 0.000 1.343 10 I CB -0.404 37.562 38.000 -0.058 0.000 1.046 10 I HN -0.365 7.894 8.210 0.089 0.004 0.405 11 Q N -0.454 119.369 119.800 0.039 0.000 2.173 11 Q HA -0.456 3.907 4.340 0.038 0.000 0.208 11 Q C 2.092 178.121 176.000 0.048 0.000 0.989 11 Q CA 3.542 59.370 55.803 0.043 0.000 0.872 11 Q CB -0.361 28.406 28.738 0.048 0.000 0.909 11 Q HN -0.388 7.841 8.270 0.036 0.063 0.420 12 A N -1.681 121.172 122.820 0.054 0.000 1.972 12 A HA -0.184 4.169 4.320 0.055 0.000 0.219 12 A C 1.934 179.555 177.584 0.062 0.000 1.169 12 A CA 2.843 54.914 52.037 0.057 0.000 0.635 12 A CB -0.553 18.480 19.000 0.054 0.000 0.810 12 A HN 0.005 8.083 8.150 0.056 0.105 0.446 13 I N -0.677 119.929 120.570 0.061 0.000 2.286 13 I HA -0.480 3.719 4.170 0.049 0.000 0.245 13 I C 1.667 177.810 176.117 0.044 0.000 1.104 13 I CA 3.612 64.941 61.300 0.048 0.000 1.397 13 I CB 0.097 38.124 38.000 0.045 0.000 1.072 13 I HN -0.168 7.937 8.210 0.067 0.146 0.417 14 L N 0.327 121.575 121.223 0.041 0.000 2.056 14 L HA -0.392 3.970 4.340 0.037 0.000 0.207 14 L C 2.367 179.267 176.870 0.049 0.000 1.078 14 L CA 2.981 57.844 54.840 0.039 0.000 0.749 14 L CB 0.072 42.149 42.059 0.031 0.000 0.901 14 L HN 0.112 8.366 8.230 0.040 0.000 0.433 15 E N -1.612 118.619 120.200 0.052 0.000 2.106 15 E HA -0.389 3.990 4.350 0.049 0.000 0.192 15 E C 2.637 179.276 176.600 0.065 0.000 0.984 15 E CA 2.826 59.258 56.400 0.055 0.000 0.806 15 E CB 0.024 29.757 29.700 0.055 0.000 0.750 15 E HN 0.138 8.529 8.360 0.050 0.000 0.458 16 A N -0.250 122.615 122.820 0.075 0.000 1.972 16 A HA -0.237 4.136 4.320 0.089 0.000 0.219 16 A C 1.223 178.864 177.584 0.095 0.000 1.169 16 A CA 3.280 55.371 52.037 0.090 0.000 0.635 16 A CB -0.500 18.563 19.000 0.105 0.000 0.810 16 A HN 0.150 8.344 8.150 0.072 0.000 0.446 17 C N -5.777 113.580 119.300 0.095 0.000 2.500 17 C HA 0.191 4.909 4.460 0.130 -0.180 0.273 17 C C 1.692 176.727 174.990 0.075 0.000 1.428 17 C CA -0.687 58.395 59.018 0.107 0.000 1.766 17 C CB 0.650 28.459 27.740 0.115 0.000 1.817 17 C HN -0.348 7.829 8.230 0.083 0.103 0.543 18 K N 0.438 120.875 120.400 0.061 0.000 2.589 18 K HA -0.203 4.144 4.320 0.044 0.000 0.195 18 K C -0.131 176.493 176.600 0.041 0.000 1.042 18 K CA 1.948 58.263 56.287 0.047 0.000 0.940 18 K CB -0.637 31.889 32.500 0.043 0.000 0.776 18 K HN -0.198 7.896 8.250 0.063 0.194 0.487 19 S N -2.887 112.840 115.700 0.045 0.000 3.029 19 S HA 0.057 4.543 4.470 0.027 0.000 0.244 19 S C -1.531 173.087 174.600 0.031 0.000 0.814 19 S CA -0.100 58.119 58.200 0.032 0.000 1.148 19 S CB 1.854 65.069 63.200 0.026 0.000 1.253 19 S HN -0.743 7.477 8.310 0.056 0.123 0.555 20 G N 1.607 110.433 108.800 0.044 0.000 3.144 20 G HA2 -0.343 3.706 3.960 0.045 0.000 0.247 20 G HA3 -0.343 3.625 3.960 0.013 0.000 0.247 20 G C -1.296 173.622 174.900 0.030 0.000 0.899 20 G CA 0.631 45.751 45.100 0.032 0.000 0.822 20 G HN -0.437 7.790 8.290 0.056 0.096 0.362 21 S N 4.492 120.228 115.700 0.059 0.000 2.546 21 S HA 0.302 4.786 4.470 0.023 0.000 0.272 21 S C -2.084 172.569 174.600 0.089 0.000 1.140 21 S CA -2.529 55.708 58.200 0.062 0.000 0.920 21 S CB 2.698 65.951 63.200 0.090 0.000 1.083 21 S HN 0.018 8.281 8.310 0.101 0.107 0.476 22 P HA 0.167 4.458 4.420 -0.215 0.000 0.274 22 P C 0.583 178.032 177.300 0.248 0.000 1.260 22 P CA -1.002 62.106 63.100 0.014 0.000 0.793 22 P CB 1.302 32.988 31.700 -0.025 0.000 1.048 23 K N -1.995 118.626 120.400 0.368 0.000 2.152 23 K HA -0.354 4.168 4.320 0.337 0.000 0.206 23 K C 2.227 178.927 176.600 0.166 0.000 1.048 23 K CA 3.867 60.351 56.287 0.328 0.000 0.933 23 K CB -0.410 32.263 32.500 0.289 0.000 0.721 23 K HN 0.427 8.859 8.250 0.304 0.000 0.447 24 T N -2.454 112.170 114.554 0.116 0.000 2.746 24 T HA -0.243 4.148 4.350 0.068 0.000 0.267 24 T C 1.964 176.719 174.700 0.092 0.000 1.039 24 T CA 3.028 65.174 62.100 0.076 0.000 1.142 24 T CB -0.431 68.461 68.868 0.041 0.000 0.866 24 T HN -0.101 8.185 8.240 0.106 0.017 0.444 25 R N -0.204 120.352 120.500 0.092 0.000 2.293 25 R HA -0.175 4.213 4.340 0.079 0.000 0.219 25 R C 0.877 177.258 176.300 0.136 0.000 1.091 25 R CA 1.808 57.964 56.100 0.094 0.000 1.004 25 R CB -0.699 29.644 30.300 0.070 0.000 0.865 25 R HN -0.450 7.874 8.270 0.089 0.000 0.469 26 I N -2.929 117.721 120.570 0.134 0.000 2.876 26 I HA -0.229 4.017 4.170 0.126 0.000 0.264 26 I C 1.677 177.863 176.117 0.116 0.000 1.204 26 I CA 1.509 62.882 61.300 0.122 0.000 1.485 26 I CB 0.146 38.207 38.000 0.101 0.000 1.103 26 I HN -0.606 7.492 8.210 0.134 0.192 0.446 27 M N 2.567 122.239 119.600 0.119 0.000 2.159 27 M HA -0.342 4.354 4.480 0.077 -0.170 0.263 27 M C 2.077 178.445 176.300 0.114 0.000 1.063 27 M CA 3.599 58.960 55.300 0.102 0.000 1.110 27 M CB -0.008 32.650 32.600 0.096 0.000 1.374 27 M HN -0.220 7.991 8.290 0.120 0.151 0.411 28 Y N -2.086 118.233 120.300 0.031 0.000 2.716 28 Y HA -0.244 4.319 4.550 0.022 0.000 0.302 28 Y C 0.545 176.462 175.900 0.027 0.000 1.160 28 Y CA 1.537 59.652 58.100 0.026 0.000 1.362 28 Y CB -0.340 38.134 38.460 0.024 0.000 0.988 28 Y HN -0.232 8.204 8.280 0.272 0.008 0.546 29 G N -2.760 106.078 108.800 0.063 0.000 2.576 29 G HA2 -0.019 3.942 3.960 0.002 0.000 0.210 29 G HA3 -0.019 4.005 3.960 0.059 -0.029 0.210 29 G C -1.642 173.244 174.900 -0.024 0.000 1.143 29 G CA 0.197 45.309 45.100 0.020 0.000 0.819 29 G HN -0.149 7.949 8.290 0.105 0.255 0.534 30 A N -1.815 121.000 122.820 -0.009 0.000 2.567 30 A HA 0.037 4.333 4.320 -0.040 0.000 0.291 30 A C -2.896 174.690 177.584 0.003 0.000 1.048 30 A CA -0.573 51.455 52.037 -0.014 0.000 0.661 30 A CB 1.227 20.230 19.000 0.004 0.000 1.288 30 A HN -0.736 7.331 8.150 0.018 0.094 0.424 31 N N -0.840 117.860 118.700 0.000 0.000 2.374 31 N HA -0.181 4.575 4.740 0.027 0.000 0.269 31 N C -0.985 174.541 175.510 0.026 0.000 1.310 31 N CA 0.828 53.889 53.050 0.017 0.000 0.877 31 N CB 0.215 38.708 38.487 0.010 0.000 1.096 31 N HN 0.073 8.448 8.380 -0.009 0.000 0.484 32 L N 3.281 124.542 121.223 0.063 0.000 2.369 32 L HA -0.109 4.246 4.340 0.026 0.000 0.279 32 L C 0.301 177.219 176.870 0.079 0.000 1.108 32 L CA -0.066 54.820 54.840 0.076 0.000 0.852 32 L CB -0.356 41.782 42.059 0.131 0.000 1.169 32 L HN 0.021 8.297 8.230 0.076 0.000 0.452 33 S N 6.388 122.045 115.700 -0.073 0.000 2.786 33 S HA -0.009 4.322 4.470 -0.232 0.000 0.223 33 S C 0.803 175.174 174.600 -0.382 0.000 0.956 33 S CA 0.164 58.223 58.200 -0.236 0.000 0.961 33 S CB 0.059 63.084 63.200 -0.292 0.000 0.784 33 S HN 0.171 8.421 8.310 -0.100 0.000 0.519 34 Y N -1.280 118.966 120.300 -0.091 0.000 2.368 34 Y HA -0.633 3.872 4.550 -0.074 0.000 0.260 34 Y C 0.854 176.713 175.900 -0.068 0.000 1.348 34 Y CA 2.205 60.264 58.100 -0.068 0.000 1.049 34 Y CB -2.031 36.411 38.460 -0.029 0.000 0.854 34 Y HN -0.232 7.974 8.280 0.153 0.165 0.531 35 A N -0.754 121.366 122.820 -1.168 0.000 1.892 35 A HA -0.266 3.933 4.320 -0.201 0.000 0.218 35 A C 1.163 178.572 177.584 -0.293 0.000 1.188 35 A CA 2.308 54.007 52.037 -0.563 0.000 0.631 35 A CB -0.508 18.098 19.000 -0.656 0.000 0.822 35 A HN -0.128 6.492 8.150 -2.515 0.021 0.447 36 L N -4.757 116.259 121.223 -0.345 0.000 2.269 36 L HA 0.111 4.343 4.340 -0.181 0.000 0.200 36 L C 2.003 178.680 176.870 -0.322 0.000 1.069 36 L CA 1.561 56.242 54.840 -0.264 0.000 0.804 36 L CB 0.783 42.681 42.059 -0.269 0.000 0.987 36 L HN 0.647 8.512 8.230 -0.462 0.088 0.468 37 T N 1.854 116.157 114.554 -0.419 0.000 2.714 37 T HA -0.432 3.323 4.350 -0.992 0.000 0.268 37 T C 2.317 176.873 174.700 -0.240 0.000 1.036 37 T CA 4.798 66.600 62.100 -0.496 0.000 1.148 37 T CB -0.915 67.776 68.868 -0.295 0.000 0.856 37 T HN 0.098 7.968 8.240 -0.400 0.130 0.462 38 G N 0.932 109.656 108.800 -0.127 0.000 2.517 38 G HA2 -0.394 3.527 3.960 -0.065 0.000 0.222 38 G HA3 -0.394 3.556 3.960 -0.017 0.000 0.222 38 G C 0.488 175.373 174.900 -0.025 0.000 1.109 38 G CA 1.784 46.853 45.100 -0.053 0.000 0.746 38 G HN -0.447 7.753 8.290 -0.124 0.016 0.576 39 R N 1.510 121.995 120.500 -0.025 0.000 2.115 39 R HA -0.253 4.118 4.340 0.053 0.000 0.230 39 R C 2.159 178.592 176.300 0.221 0.000 1.111 39 R CA 2.999 59.145 56.100 0.076 0.000 0.976 39 R CB 0.003 30.352 30.300 0.081 0.000 0.870 39 R HN 0.617 8.635 8.270 -0.101 0.192 0.445 40 Y N -1.190 119.075 120.300 -0.059 0.000 2.206 40 Y HA -0.035 4.485 4.550 -0.050 0.000 0.292 40 Y C 2.377 178.226 175.900 -0.085 0.000 1.123 40 Y CA 0.366 58.429 58.100 -0.062 0.000 1.142 40 Y CB -0.340 38.085 38.460 -0.059 0.000 1.006 40 Y HN 0.325 8.487 8.280 0.103 0.179 0.518 41 I N -0.744 119.855 120.570 0.047 0.000 2.163 41 I HA -0.650 3.452 4.170 -0.113 0.000 0.243 41 I C 2.011 178.090 176.117 -0.063 0.000 1.085 41 I CA 4.247 65.478 61.300 -0.114 0.000 1.347 41 I CB -0.446 37.345 38.000 -0.347 0.000 1.044 41 I HN -0.424 7.809 8.210 0.038 0.000 0.408 42 K N -1.284 119.103 120.400 -0.023 0.000 2.063 42 K HA -0.333 3.994 4.320 0.012 0.000 0.208 42 K C 2.314 178.922 176.600 0.013 0.000 1.048 42 K CA 2.590 58.882 56.287 0.008 0.000 0.928 42 K CB -0.551 31.962 32.500 0.023 0.000 0.713 42 K HN -0.200 8.039 8.250 -0.017 0.000 0.442 43 M N 0.358 119.970 119.600 0.020 0.000 2.067 43 M HA -0.324 4.158 4.480 0.003 0.000 0.260 43 M C 1.945 178.239 176.300 -0.011 0.000 1.069 43 M CA 4.038 59.340 55.300 0.002 0.000 1.117 43 M CB 0.005 32.599 32.600 -0.010 0.000 1.334 43 M HN -0.628 7.594 8.290 0.042 0.094 0.407 44 L N -2.867 118.347 121.223 -0.015 0.000 2.265 44 L HA -0.397 3.929 4.340 -0.023 0.000 0.215 44 L C 2.657 179.527 176.870 -0.000 0.000 1.117 44 L CA 2.736 57.566 54.840 -0.016 0.000 0.782 44 L CB -0.737 41.311 42.059 -0.019 0.000 0.914 44 L HN 0.307 8.532 8.230 -0.009 0.000 0.441 45 M N -0.523 119.081 119.600 0.006 0.000 2.299 45 M HA -0.123 4.376 4.480 0.033 0.000 0.264 45 M C 2.744 179.056 176.300 0.020 0.000 1.095 45 M CA 2.654 57.969 55.300 0.025 0.000 1.165 45 M CB -0.455 32.169 32.600 0.041 0.000 1.349 45 M HN -0.202 7.918 8.290 0.000 0.169 0.446 46 D N 0.757 121.165 120.400 0.014 0.000 2.218 46 D HA -0.133 4.515 4.640 0.014 0.000 0.204 46 D C 1.792 178.094 176.300 0.004 0.000 0.976 46 D CA 2.935 56.941 54.000 0.010 0.000 0.853 46 D CB 0.257 41.062 40.800 0.008 0.000 0.939 46 D HN 0.432 8.693 8.370 0.012 0.116 0.481 47 L N -3.582 117.640 121.223 -0.002 0.000 2.529 47 L HA 0.125 4.460 4.340 -0.008 0.000 0.223 47 L C -1.472 175.396 176.870 -0.003 0.000 1.113 47 L CA -0.269 54.567 54.840 -0.007 0.000 0.861 47 L CB 0.969 43.017 42.059 -0.019 0.000 1.012 47 L HN -0.364 7.838 8.230 -0.002 0.027 0.461 48 E N -3.439 116.764 120.200 0.005 0.000 4.670 48 E HA -0.304 4.056 4.350 0.016 0.000 0.176 48 E C -1.475 175.130 176.600 0.009 0.000 1.332 48 E CA 0.955 57.361 56.400 0.010 0.000 1.078 48 E CB -1.853 27.851 29.700 0.007 0.000 1.040 48 E HN -0.557 7.625 8.360 0.007 0.182 0.376 49 I N -2.571 118.008 120.570 0.014 0.000 5.119 49 I HA 0.068 4.246 4.170 0.013 0.000 0.327 49 I C -0.945 175.188 176.117 0.027 0.000 1.185 49 I CA 0.837 62.145 61.300 0.014 0.000 1.452 49 I CB 3.491 41.493 38.000 0.002 0.000 1.617 49 I HN -0.195 8.027 8.210 0.019 0.000 0.531 50 I N -0.842 119.749 120.570 0.035 0.000 2.924 50 I HA 0.486 4.807 4.170 0.065 -0.112 0.316 50 I C -0.983 175.181 176.117 0.078 0.000 1.014 50 I CA -1.143 60.195 61.300 0.063 0.000 1.106 50 I CB 2.956 40.993 38.000 0.062 0.000 1.311 50 I HN -0.730 7.496 8.210 0.028 0.000 0.502 51 R N 0.290 120.852 120.500 0.103 0.000 2.771 51 R HA 0.341 4.726 4.340 0.074 0.000 0.274 51 R C -2.161 174.200 176.300 0.102 0.000 0.987 51 R CA -1.400 54.751 56.100 0.084 0.000 0.908 51 R CB 4.712 35.045 30.300 0.056 0.000 1.213 51 R HN 0.901 9.227 8.270 0.127 0.021 0.468 52 Q N 3.292 123.133 119.800 0.069 0.000 2.360 52 Q HA 0.423 4.989 4.340 0.034 -0.205 0.254 52 Q C -0.862 175.137 176.000 -0.002 0.000 0.975 52 Q CA -0.143 55.681 55.803 0.035 0.000 0.912 52 Q CB 1.159 29.916 28.738 0.033 0.000 1.212 52 Q HN 0.415 8.719 8.270 0.057 0.000 0.452 53 E N 6.667 126.848 120.200 -0.031 0.000 2.121 53 E HA 0.170 4.509 4.350 -0.019 0.000 0.255 53 E C 0.111 176.675 176.600 -0.060 0.000 0.906 53 E CA -1.234 55.147 56.400 -0.032 0.000 0.745 53 E CB 0.748 30.436 29.700 -0.021 0.000 1.155 53 E HN 0.600 8.802 8.360 -0.055 0.125 0.424 54 G N 6.451 115.221 108.800 -0.049 0.000 2.273 54 G HA2 -0.408 3.527 3.960 -0.042 0.000 0.280 54 G HA3 -0.408 3.520 3.960 -0.053 0.000 0.280 54 G C -0.337 174.510 174.900 -0.088 0.000 1.047 54 G CA 1.037 46.103 45.100 -0.056 0.000 0.869 54 G HN 0.676 8.945 8.290 -0.034 0.000 0.502 55 K N -5.038 115.301 120.400 -0.102 0.000 3.512 55 K HA -0.520 3.727 4.320 -0.121 0.000 0.309 55 K C -1.306 175.097 176.600 -0.328 0.000 1.350 55 K CA 1.356 57.550 56.287 -0.154 0.000 0.960 55 K CB -0.719 31.712 32.500 -0.115 0.000 1.290 55 K HN 0.339 8.528 8.250 -0.077 0.015 0.454 56 Q N -2.934 116.687 119.800 -0.298 0.000 2.193 56 Q HA 0.249 4.214 4.340 -0.625 0.000 0.246 56 Q C -0.629 175.119 176.000 -0.420 0.000 0.959 56 Q CA -1.564 53.986 55.803 -0.421 0.000 0.904 56 Q CB 2.925 31.550 28.738 -0.189 0.000 1.238 56 Q HN -0.549 7.450 8.270 -0.182 0.161 0.469 57 Y N 0.700 121.012 120.300 0.021 0.000 2.385 57 Y HA 0.583 5.321 4.550 0.023 -0.174 0.341 57 Y C -0.648 175.266 175.900 0.023 0.000 0.965 57 Y CA -0.947 57.168 58.100 0.024 0.000 1.180 57 Y CB 0.245 38.724 38.460 0.032 0.000 1.139 57 Y HN -0.151 7.821 8.280 -0.345 0.101 0.502 58 M N 2.850 122.542 119.600 0.154 0.000 2.821 58 M HA 0.891 5.674 4.480 0.091 -0.248 0.304 58 M C -1.912 174.440 176.300 0.087 0.000 1.233 58 M CA -2.338 53.018 55.300 0.093 0.000 0.851 58 M CB 5.179 37.810 32.600 0.052 0.000 1.723 58 M HN 1.068 9.325 8.290 0.155 0.126 0.493 59 L N -2.845 118.416 121.223 0.062 0.000 2.307 59 L HA 0.638 5.140 4.340 0.055 -0.129 0.282 59 L C -0.927 175.966 176.870 0.040 0.000 1.051 59 L CA -1.212 53.659 54.840 0.050 0.000 0.804 59 L CB 1.283 43.367 42.059 0.043 0.000 1.197 59 L HN -0.207 8.055 8.230 0.054 0.000 0.431 60 T N 2.136 116.712 114.554 0.036 0.000 2.912 60 T HA 0.315 4.681 4.350 0.027 0.000 0.280 60 T C 1.073 175.786 174.700 0.022 0.000 0.989 60 T CA -1.596 60.521 62.100 0.028 0.000 0.995 60 T CB 2.834 71.718 68.868 0.027 0.000 1.077 60 T HN 0.135 8.397 8.240 0.037 0.000 0.531 61 K N 2.332 122.743 120.400 0.018 0.000 2.107 61 K HA -0.356 4.111 4.320 0.016 -0.138 0.211 61 K C 2.127 178.736 176.600 0.015 0.000 1.049 61 K CA 3.661 59.957 56.287 0.015 0.000 0.927 61 K CB -0.779 31.729 32.500 0.013 0.000 0.714 61 K HN 0.555 8.816 8.250 0.018 0.000 0.452 62 K N -0.722 119.686 120.400 0.014 0.000 2.057 62 K HA -0.230 4.096 4.320 0.009 0.000 0.207 62 K C 2.603 179.211 176.600 0.013 0.000 1.049 62 K CA 2.634 58.927 56.287 0.011 0.000 0.931 62 K CB -0.702 31.803 32.500 0.008 0.000 0.714 62 K HN -0.619 7.632 8.250 0.014 0.008 0.440 63 G N -0.932 107.878 108.800 0.017 0.000 2.402 63 G HA2 -0.242 3.727 3.960 0.016 0.000 0.216 63 G HA3 -0.242 3.869 3.960 0.025 -0.136 0.216 63 G C 0.951 175.864 174.900 0.022 0.000 1.162 63 G CA 1.959 47.071 45.100 0.020 0.000 0.777 63 G HN -0.055 8.146 8.290 0.019 0.101 0.539 64 E N 1.694 121.907 120.200 0.022 0.000 2.031 64 E HA -0.453 3.912 4.350 0.025 0.000 0.193 64 E C 2.350 178.962 176.600 0.021 0.000 0.994 64 E CA 3.242 59.656 56.400 0.023 0.000 0.800 64 E CB -0.500 29.213 29.700 0.021 0.000 0.752 64 E HN -0.344 8.029 8.360 0.022 0.000 0.447 65 E N -0.426 119.785 120.200 0.018 0.000 2.160 65 E HA -0.295 4.066 4.350 0.018 0.000 0.195 65 E C 2.564 179.175 176.600 0.019 0.000 0.991 65 E CA 2.474 58.884 56.400 0.017 0.000 0.810 65 E CB -0.165 29.543 29.700 0.013 0.000 0.742 65 E HN -0.531 7.839 8.360 0.017 0.000 0.466 66 L N 0.723 121.957 121.223 0.018 0.000 2.072 66 L HA -0.103 4.430 4.340 0.016 -0.183 0.205 66 L C 1.502 178.391 176.870 0.031 0.000 1.079 66 L CA 2.320 57.171 54.840 0.018 0.000 0.752 66 L CB -0.198 41.867 42.059 0.010 0.000 0.906 66 L HN -0.411 7.706 8.230 0.016 0.123 0.436 67 L N -0.516 120.726 121.223 0.031 0.000 2.043 67 L HA -0.546 3.820 4.340 0.044 0.000 0.212 67 L C 1.937 178.833 176.870 0.043 0.000 1.075 67 L CA 4.139 59.002 54.840 0.038 0.000 0.752 67 L CB -0.319 41.761 42.059 0.033 0.000 0.891 67 L HN 0.050 8.213 8.230 0.027 0.083 0.432 68 E N -1.068 119.154 120.200 0.036 0.000 2.072 68 E HA -0.474 3.896 4.350 0.033 0.000 0.191 68 E C 1.948 178.578 176.600 0.050 0.000 0.985 68 E CA 3.663 60.085 56.400 0.036 0.000 0.801 68 E CB -0.187 29.530 29.700 0.027 0.000 0.750 68 E HN -0.406 7.970 8.360 0.031 0.003 0.452 69 D N 0.353 120.785 120.400 0.052 0.000 2.092 69 D HA -0.300 4.380 4.640 0.065 0.000 0.193 69 D C 2.507 178.883 176.300 0.127 0.000 0.994 69 D CA 3.260 57.301 54.000 0.069 0.000 0.828 69 D CB -0.499 40.327 40.800 0.043 0.000 0.963 69 D HN -0.543 7.787 8.370 0.041 0.064 0.450 70 I N -0.128 120.522 120.570 0.133 0.000 2.264 70 I HA -0.562 3.839 4.170 0.385 0.000 0.248 70 I C 1.748 178.004 176.117 0.233 0.000 1.111 70 I CA 3.812 65.266 61.300 0.256 0.000 1.382 70 I CB -0.183 37.921 38.000 0.174 0.000 1.060 70 I HN 0.267 8.530 8.210 0.089 0.000 0.418 71 R N -0.096 120.467 120.500 0.105 0.000 2.088 71 R HA -0.511 3.830 4.340 0.002 0.000 0.232 71 R C 2.291 178.588 176.300 -0.005 0.000 1.136 71 R CA 4.277 60.394 56.100 0.029 0.000 0.926 71 R CB -0.142 30.170 30.300 0.021 0.000 0.837 71 R HN -0.375 7.857 8.270 0.090 0.093 0.429 72 K N -1.602 118.818 120.400 0.034 0.000 2.015 72 K HA -0.426 3.889 4.320 -0.007 0.000 0.216 72 K C 2.243 178.852 176.600 0.015 0.000 1.052 72 K CA 3.276 59.577 56.287 0.023 0.000 0.937 72 K CB -0.317 32.214 32.500 0.053 0.000 0.719 72 K HN -0.423 7.858 8.250 0.052 0.000 0.446 73 F N -0.729 119.219 119.950 -0.003 0.000 2.045 73 F HA -0.527 3.998 4.527 -0.005 0.000 0.297 73 F C 1.292 177.090 175.800 -0.004 0.000 1.114 73 F CA 2.805 60.802 58.000 -0.005 0.000 1.207 73 F CB -0.663 38.333 39.000 -0.007 0.000 0.964 73 F HN -0.283 8.169 8.300 0.254 0.000 0.486 74 N N -0.818 117.010 118.700 -1.454 0.000 2.205 74 N HA -0.452 3.179 4.740 -1.850 0.000 0.186 74 N C 2.433 177.617 175.510 -0.543 0.000 1.015 74 N CA 3.252 55.513 53.050 -1.314 0.000 0.862 74 N CB -0.112 37.934 38.487 -0.735 0.000 0.986 74 N HN -0.210 7.695 8.380 -0.791 0.000 0.429 75 E N -0.199 119.810 120.200 -0.318 0.000 2.208 75 E HA -0.222 4.034 4.350 -0.157 0.000 0.193 75 E C 2.296 178.817 176.600 -0.132 0.000 0.988 75 E CA 2.698 58.997 56.400 -0.168 0.000 0.828 75 E CB 0.103 29.745 29.700 -0.096 0.000 0.763 75 E HN 0.192 8.272 8.360 -0.284 0.109 0.478 76 M N -1.673 117.850 119.600 -0.130 0.000 2.552 76 M HA 0.041 4.495 4.480 -0.045 0.000 0.264 76 M C 1.564 177.828 176.300 -0.060 0.000 1.159 76 M CA 2.244 57.510 55.300 -0.057 0.000 1.176 76 M CB 0.805 33.406 32.600 0.001 0.000 1.327 76 M HN 0.257 8.206 8.290 -0.170 0.239 0.481 77 R N 0.775 121.206 120.500 -0.114 0.000 2.083 77 R HA -0.389 3.975 4.340 0.039 0.000 0.237 77 R C 1.509 177.764 176.300 -0.075 0.000 1.137 77 R CA 4.285 60.353 56.100 -0.053 0.000 0.951 77 R CB -0.127 30.124 30.300 -0.083 0.000 0.851 77 R HN 0.948 8.949 8.270 -0.226 0.134 0.434 78 K N -2.067 118.250 120.400 -0.139 0.000 2.097 78 K HA -0.336 3.942 4.320 -0.070 0.000 0.206 78 K C 1.844 178.410 176.600 -0.056 0.000 1.049 78 K CA 3.939 60.171 56.287 -0.092 0.000 0.933 78 K CB -0.513 31.920 32.500 -0.111 0.000 0.717 78 K HN -0.393 7.723 8.250 -0.224 0.000 0.442 79 N N -0.114 118.552 118.700 -0.056 0.000 2.084 79 N HA -0.333 4.388 4.740 -0.031 0.000 0.190 79 N C 2.061 177.560 175.510 -0.018 0.000 1.030 79 N CA 3.284 56.314 53.050 -0.033 0.000 0.849 79 N CB -0.015 38.454 38.487 -0.029 0.000 1.012 79 N HN -0.633 7.598 8.380 -0.076 0.104 0.423 80 M N 1.413 121.006 119.600 -0.012 0.000 2.082 80 M HA -0.460 4.022 4.480 0.003 0.000 0.258 80 M C 0.978 177.278 176.300 0.001 0.000 1.071 80 M CA 3.644 58.945 55.300 0.002 0.000 1.103 80 M CB -0.824 31.786 32.600 0.017 0.000 1.307 80 M HN 0.454 8.556 8.290 -0.017 0.177 0.409 81 D N -0.651 119.749 120.400 -0.001 0.000 2.123 81 D HA -0.382 4.260 4.640 0.005 0.000 0.196 81 D C 2.223 178.520 176.300 -0.005 0.000 0.992 81 D CA 4.059 58.059 54.000 -0.000 0.000 0.833 81 D CB -0.214 40.584 40.800 -0.002 0.000 0.954 81 D HN -0.113 8.255 8.370 -0.003 0.000 0.455 82 Q N 0.411 120.204 119.800 -0.011 0.000 2.050 82 Q HA -0.282 4.052 4.340 -0.011 0.000 0.202 82 Q C 2.704 178.700 176.000 -0.008 0.000 0.980 82 Q CA 2.985 58.781 55.803 -0.012 0.000 0.840 82 Q CB -0.177 28.550 28.738 -0.017 0.000 0.898 82 Q HN -0.051 8.029 8.270 -0.016 0.181 0.424 83 L N -0.746 120.473 121.223 -0.007 0.000 2.046 83 L HA -0.459 3.878 4.340 -0.004 0.000 0.208 83 L C 1.996 178.865 176.870 -0.001 0.000 1.077 83 L CA 3.014 57.852 54.840 -0.004 0.000 0.747 83 L CB -0.424 41.634 42.059 -0.003 0.000 0.896 83 L HN 0.695 8.794 8.230 -0.009 0.126 0.432 84 K N -0.599 119.801 120.400 0.000 0.000 2.044 84 K HA -0.542 3.780 4.320 0.003 0.000 0.210 84 K C 1.732 178.332 176.600 0.001 0.000 1.049 84 K CA 3.745 60.033 56.287 0.002 0.000 0.927 84 K CB -0.129 32.373 32.500 0.004 0.000 0.713 84 K HN 0.655 8.712 8.250 0.000 0.193 0.443 85 E N -2.023 118.177 120.200 -0.001 0.000 2.118 85 E HA -0.332 4.018 4.350 -0.000 0.000 0.195 85 E C 2.177 178.777 176.600 -0.001 0.000 0.992 85 E CA 3.333 59.732 56.400 -0.001 0.000 0.804 85 E CB -0.368 29.330 29.700 -0.003 0.000 0.741 85 E HN 0.073 8.325 8.360 -0.001 0.107 0.458 86 K N -2.040 118.359 120.400 -0.002 0.000 2.147 86 K HA -0.247 4.071 4.320 -0.002 0.000 0.205 86 K C 2.246 178.846 176.600 -0.001 0.000 1.049 86 K CA 2.842 59.128 56.287 -0.002 0.000 0.936 86 K CB -0.251 32.247 32.500 -0.002 0.000 0.722 86 K HN -0.676 7.449 8.250 -0.002 0.124 0.446 87 I N -0.220 120.350 120.570 -0.000 0.000 2.163 87 I HA -0.565 3.605 4.170 0.000 0.000 0.240 87 I C 1.784 177.901 176.117 0.000 0.000 1.081 87 I CA 3.709 65.010 61.300 0.000 0.000 1.353 87 I CB -0.306 37.695 38.000 0.001 0.000 1.054 87 I HN -0.372 7.712 8.210 -0.000 0.126 0.407 88 N N -0.866 117.834 118.700 0.001 0.000 2.223 88 N HA -0.348 4.393 4.740 0.001 0.000 0.185 88 N C 1.928 177.438 175.510 0.000 0.000 1.016 88 N CA 2.889 55.939 53.050 0.000 0.000 0.863 88 N CB -0.771 37.716 38.487 0.001 0.000 0.983 88 N HN -0.426 7.955 8.380 0.001 0.000 0.429 89 S N 0.087 115.787 115.700 -0.000 0.000 2.344 89 S HA -0.346 4.123 4.470 -0.001 0.000 0.217 89 S C 2.057 176.656 174.600 -0.001 0.000 1.033 89 S CA 3.336 61.535 58.200 -0.001 0.000 1.017 89 S CB 0.015 63.215 63.200 -0.001 0.000 0.941 89 S HN -0.476 7.727 8.310 -0.001 0.107 0.430 90 V N 0.818 120.732 119.914 -0.001 0.000 2.427 90 V HA -0.338 3.782 4.120 -0.001 0.000 0.248 90 V C 1.683 177.777 176.094 -0.000 0.000 1.051 90 V CA 3.423 65.722 62.300 -0.000 0.000 1.048 90 V CB 0.232 32.055 31.823 -0.001 0.000 0.666 90 V HN -0.535 7.654 8.190 -0.001 0.000 0.456 91 L N -2.528 118.695 121.223 0.000 0.000 2.395 91 L HA -0.089 4.251 4.340 0.000 0.000 0.218 91 L C 1.157 178.027 176.870 0.000 0.000 1.130 91 L CA 1.375 56.215 54.840 0.000 0.000 0.826 91 L CB 0.459 42.519 42.059 0.001 0.000 0.941 91 L HN 0.048 8.278 8.230 0.000 0.000 0.451 92 S N -2.631 113.069 115.700 0.000 0.000 2.370 92 S HA -0.410 4.093 4.470 -0.000 -0.033 0.233 92 S C 0.153 174.753 174.600 0.000 0.000 1.258 92 S CA 3.316 61.516 58.200 0.000 0.000 1.695 92 S CB -0.837 62.363 63.200 -0.000 0.000 2.249 92 S HN 0.386 8.441 8.310 -0.000 0.255 0.639 93 I N -4.136 116.434 120.570 0.000 0.000 4.795 93 I HA -0.489 3.681 4.170 0.001 0.000 0.040 93 I C -0.909 175.208 176.117 0.000 0.000 0.632 93 I CA 3.085 64.386 61.300 0.001 0.000 0.581 93 I CB -1.744 36.257 38.000 0.001 0.000 0.565 93 I HN 0.489 8.531 8.210 0.000 0.169 0.153 94 R N -0.459 120.041 120.500 0.000 0.000 2.518 94 R HA 0.266 4.606 4.340 0.000 0.000 0.419 94 R C -0.163 176.137 176.300 0.000 0.000 0.902 94 R CA -0.901 55.199 56.100 0.000 0.000 1.146 94 R CB -0.272 30.028 30.300 0.000 0.000 1.652 94 R HN -0.096 8.140 8.270 0.000 0.035 0.555 95 Q N 0.000 119.800 119.800 0.000 0.000 2.315 95 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 95 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 95 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 95 Q HN 0.000 8.270 8.270 0.000 0.000 0.481