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 2kc7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDQLKTIKEL INQGDIENAL QALEEFLQTE PVGKDEAYYL MGNAYRKLGD DATA SEQUENCE WQKALNNYQS AIELNPDSPA LQARKMVMDI LNFYNKDMYN QLEHHHHHH 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 4.498 4.480 0.029 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 D N 2.852 123.264 120.400 0.020 0.000 2.508 2 D HA 0.117 4.763 4.640 0.010 0.000 0.224 2 D C 0.446 176.733 176.300 -0.021 0.000 1.171 2 D CA 0.115 54.114 54.000 -0.001 0.000 1.006 2 D CB 0.087 40.878 40.800 -0.015 0.000 1.073 2 D HN 0.136 8.514 8.370 0.013 0.000 0.513 3 Q N 2.203 121.998 119.800 -0.008 0.000 2.297 3 Q HA -0.187 4.147 4.340 -0.010 0.000 0.204 3 Q C 1.088 177.025 176.000 -0.105 0.000 0.962 3 Q CA 1.949 57.740 55.803 -0.020 0.000 0.879 3 Q CB -0.002 28.769 28.738 0.055 0.000 0.947 3 Q HN -0.011 8.258 8.270 0.038 0.024 0.462 4 L N -0.145 120.946 121.223 -0.220 0.000 2.265 4 L HA -0.360 3.781 4.340 -0.332 0.000 0.215 4 L C 1.612 178.393 176.870 -0.149 0.000 1.117 4 L CA 2.136 56.801 54.840 -0.291 0.000 0.782 4 L CB -0.988 40.822 42.059 -0.415 0.000 0.914 4 L HN -0.233 7.833 8.230 -0.222 0.031 0.441 5 K N -0.172 120.170 120.400 -0.095 0.000 2.074 5 K HA -0.431 3.860 4.320 -0.050 0.000 0.209 5 K C 2.031 178.600 176.600 -0.052 0.000 1.048 5 K CA 3.834 60.087 56.287 -0.056 0.000 0.926 5 K CB -0.470 32.008 32.500 -0.036 0.000 0.713 5 K HN 0.052 8.242 8.250 -0.091 0.005 0.444 6 T N 0.857 115.379 114.554 -0.053 0.000 2.720 6 T HA -0.292 4.249 4.350 -0.034 -0.211 0.268 6 T C 2.135 176.802 174.700 -0.054 0.000 1.037 6 T CA 4.855 66.928 62.100 -0.044 0.000 1.144 6 T CB -0.368 68.478 68.868 -0.036 0.000 0.864 6 T HN -0.591 7.612 8.240 -0.056 0.003 0.444 7 I N 1.257 121.781 120.570 -0.077 0.000 2.252 7 I HA -0.593 3.532 4.170 -0.074 0.000 0.245 7 I C 1.420 177.493 176.117 -0.074 0.000 1.102 7 I CA 4.331 65.580 61.300 -0.086 0.000 1.385 7 I CB -0.516 37.410 38.000 -0.124 0.000 1.064 7 I HN -0.647 7.421 8.210 -0.093 0.087 0.414 8 K N -0.408 119.953 120.400 -0.066 0.000 2.097 8 K HA -0.404 3.893 4.320 -0.038 0.000 0.206 8 K C 2.650 179.230 176.600 -0.033 0.000 1.049 8 K CA 3.903 60.166 56.287 -0.041 0.000 0.933 8 K CB -0.486 31.998 32.500 -0.025 0.000 0.717 8 K HN 0.419 8.437 8.250 -0.077 0.185 0.442 9 E N -0.075 120.104 120.200 -0.035 0.000 2.051 9 E HA -0.312 4.024 4.350 -0.022 0.000 0.192 9 E C 2.470 179.050 176.600 -0.034 0.000 0.991 9 E CA 2.970 59.353 56.400 -0.029 0.000 0.799 9 E CB -0.135 29.549 29.700 -0.026 0.000 0.748 9 E HN -0.069 8.176 8.360 -0.039 0.091 0.449 10 L N -0.741 120.456 121.223 -0.043 0.000 2.017 10 L HA -0.385 3.930 4.340 -0.041 0.000 0.208 10 L C 2.221 179.057 176.870 -0.057 0.000 1.073 10 L CA 3.132 57.943 54.840 -0.049 0.000 0.745 10 L CB -0.337 41.689 42.059 -0.056 0.000 0.894 10 L HN -0.216 7.910 8.230 -0.046 0.077 0.432 11 I N -1.657 118.875 120.570 -0.064 0.000 2.208 11 I HA -0.654 3.461 4.170 -0.091 0.000 0.245 11 I C 2.109 178.195 176.117 -0.052 0.000 1.097 11 I CA 3.907 65.163 61.300 -0.072 0.000 1.363 11 I CB -0.534 37.420 38.000 -0.075 0.000 1.051 11 I HN 0.342 8.514 8.210 -0.063 0.000 0.413 12 N N -1.668 117.010 118.700 -0.036 0.000 2.188 12 N HA -0.266 4.462 4.740 -0.021 0.000 0.184 12 N C 2.564 178.059 175.510 -0.025 0.000 1.018 12 N CA 2.940 55.975 53.050 -0.024 0.000 0.858 12 N CB -0.038 38.440 38.487 -0.014 0.000 0.989 12 N HN -0.537 7.734 8.380 -0.035 0.088 0.426 13 Q N -1.757 118.026 119.800 -0.029 0.000 2.224 13 Q HA -0.147 4.180 4.340 -0.021 0.000 0.203 13 Q C 1.230 177.211 176.000 -0.032 0.000 0.970 13 Q CA 1.741 57.528 55.803 -0.027 0.000 0.865 13 Q CB 0.649 29.371 28.738 -0.027 0.000 0.922 13 Q HN -0.182 7.986 8.270 -0.032 0.083 0.445 14 G N -2.198 106.577 108.800 -0.042 0.000 2.168 14 G HA2 -0.313 3.613 3.960 -0.057 0.000 0.197 14 G HA3 -0.313 3.623 3.960 -0.041 0.000 0.197 14 G C -0.284 174.582 174.900 -0.057 0.000 0.997 14 G CA -0.449 44.622 45.100 -0.049 0.000 0.658 14 G HN -0.296 7.820 8.290 -0.046 0.146 0.513 15 D N 1.507 121.873 120.400 -0.056 0.000 3.060 15 D HA 0.247 4.855 4.640 -0.054 0.000 0.245 15 D C -0.118 176.135 176.300 -0.078 0.000 1.274 15 D CA -2.306 51.660 54.000 -0.058 0.000 0.864 15 D CB -1.203 39.569 40.800 -0.046 0.000 1.073 15 D HN 0.127 8.415 8.370 -0.052 0.051 0.473 16 I N 0.421 120.930 120.570 -0.101 0.000 2.264 16 I HA -0.522 3.557 4.170 -0.151 0.000 0.248 16 I C 1.208 177.236 176.117 -0.150 0.000 1.111 16 I CA 3.069 64.280 61.300 -0.149 0.000 1.382 16 I CB 0.196 38.080 38.000 -0.193 0.000 1.060 16 I HN -0.514 7.541 8.210 -0.094 0.099 0.418 17 E N -0.960 119.174 120.200 -0.110 0.000 2.077 17 E HA -0.441 3.848 4.350 -0.102 0.000 0.193 17 E C 2.498 179.056 176.600 -0.069 0.000 0.989 17 E CA 3.602 59.951 56.400 -0.086 0.000 0.800 17 E CB -0.791 28.875 29.700 -0.056 0.000 0.746 17 E HN 0.440 8.725 8.360 -0.094 0.019 0.452 18 N N -0.723 117.941 118.700 -0.061 0.000 2.270 18 N HA -0.172 4.546 4.740 -0.037 0.000 0.181 18 N C 1.851 177.327 175.510 -0.056 0.000 1.016 18 N CA 2.550 55.572 53.050 -0.047 0.000 0.870 18 N CB -0.513 37.950 38.487 -0.039 0.000 0.979 18 N HN -0.689 7.654 8.380 -0.062 0.000 0.431 19 A N 1.328 124.101 122.820 -0.078 0.000 1.858 19 A HA -0.320 3.953 4.320 -0.077 0.000 0.216 19 A C 1.759 179.285 177.584 -0.096 0.000 1.190 19 A CA 3.271 55.253 52.037 -0.091 0.000 0.617 19 A CB -0.389 18.543 19.000 -0.113 0.000 0.827 19 A HN -0.174 7.852 8.150 -0.084 0.074 0.443 20 L N -2.344 118.805 121.223 -0.124 0.000 2.042 20 L HA -0.493 3.778 4.340 -0.115 0.000 0.210 20 L C 2.451 179.296 176.870 -0.042 0.000 1.076 20 L CA 3.224 57.997 54.840 -0.111 0.000 0.749 20 L CB -0.745 41.216 42.059 -0.164 0.000 0.893 20 L HN 0.664 8.687 8.230 -0.148 0.118 0.432 21 Q N -0.866 118.913 119.800 -0.036 0.000 2.030 21 Q HA -0.380 3.961 4.340 0.002 0.000 0.204 21 Q C 2.317 178.318 176.000 0.003 0.000 0.986 21 Q CA 3.077 58.874 55.803 -0.010 0.000 0.843 21 Q CB -0.645 28.085 28.738 -0.013 0.000 0.904 21 Q HN -0.150 8.008 8.270 -0.053 0.081 0.420 22 A N -0.481 122.335 122.820 -0.007 0.000 1.969 22 A HA -0.085 4.498 4.320 0.027 -0.247 0.218 22 A C 2.316 179.924 177.584 0.039 0.000 1.169 22 A CA 2.544 54.587 52.037 0.012 0.000 0.635 22 A CB -0.489 18.505 19.000 -0.011 0.000 0.810 22 A HN -0.183 7.953 8.150 -0.025 0.000 0.445 23 L N -1.612 119.613 121.223 0.004 0.000 2.046 23 L HA -0.483 3.876 4.340 0.031 0.000 0.208 23 L C 2.385 179.294 176.870 0.065 0.000 1.077 23 L CA 3.246 58.098 54.840 0.020 0.000 0.747 23 L CB -0.515 41.524 42.059 -0.035 0.000 0.896 23 L HN 0.250 8.367 8.230 -0.025 0.097 0.432 24 E N -1.573 118.654 120.200 0.045 0.000 2.085 24 E HA -0.403 3.978 4.350 0.052 0.000 0.194 24 E C 2.776 179.406 176.600 0.049 0.000 0.994 24 E CA 3.070 59.500 56.400 0.050 0.000 0.801 24 E CB -0.659 29.069 29.700 0.046 0.000 0.743 24 E HN 0.242 8.513 8.360 0.029 0.105 0.453 25 E N -0.985 119.251 120.200 0.059 0.000 2.072 25 E HA -0.261 4.107 4.350 0.029 0.000 0.191 25 E C 2.669 179.308 176.600 0.066 0.000 0.985 25 E CA 2.289 58.721 56.400 0.053 0.000 0.801 25 E CB -0.048 29.686 29.700 0.056 0.000 0.750 25 E HN -0.667 7.637 8.360 0.057 0.091 0.452 26 F N 1.630 121.553 119.950 -0.045 0.000 2.161 26 F HA -0.320 4.184 4.527 -0.039 0.000 0.300 26 F C 1.803 177.560 175.800 -0.071 0.000 1.089 26 F CA 3.144 61.112 58.000 -0.054 0.000 1.282 26 F CB 0.272 39.234 39.000 -0.063 0.000 1.010 26 F HN 0.033 8.291 8.300 0.229 0.180 0.485 27 L N -3.565 117.657 121.223 -0.002 0.000 2.127 27 L HA -0.433 3.815 4.340 -0.153 0.000 0.211 27 L C 1.142 177.938 176.870 -0.124 0.000 1.089 27 L CA 2.519 57.297 54.840 -0.104 0.000 0.757 27 L CB -0.707 41.313 42.059 -0.064 0.000 0.899 27 L HN -0.045 8.225 8.230 0.091 0.014 0.434 28 Q N -5.690 114.052 119.800 -0.096 0.000 2.424 28 Q HA -0.094 4.212 4.340 -0.055 0.000 0.204 28 Q C 0.996 176.924 176.000 -0.119 0.000 0.933 28 Q CA 1.469 57.226 55.803 -0.076 0.000 0.929 28 Q CB 0.627 29.344 28.738 -0.034 0.000 1.037 28 Q HN -0.537 7.539 8.270 -0.068 0.153 0.511 29 T N -2.357 112.070 114.554 -0.212 0.000 3.040 29 T HA 0.025 4.285 4.350 -0.149 0.000 0.266 29 T C -0.947 173.548 174.700 -0.341 0.000 1.005 29 T CA 0.007 61.971 62.100 -0.228 0.000 0.906 29 T CB 0.759 69.514 68.868 -0.188 0.000 1.082 29 T HN -0.576 7.314 8.240 -0.278 0.184 0.531 30 E N 1.200 121.137 120.200 -0.439 0.000 2.283 30 E HA 0.352 4.511 4.350 -0.319 0.000 0.258 30 E C -1.667 174.799 176.600 -0.222 0.000 0.893 30 E CA -3.632 52.507 56.400 -0.435 0.000 0.798 30 E CB 1.813 30.987 29.700 -0.877 0.000 1.242 30 E HN -0.682 7.441 8.360 -0.395 0.000 0.414 31 P HA -0.103 4.293 4.420 -0.040 0.000 0.218 31 P C -0.848 176.444 177.300 -0.013 0.000 1.149 31 P CA 1.938 65.007 63.100 -0.052 0.000 0.817 31 P CB 0.900 32.578 31.700 -0.036 0.000 0.785 32 V N -3.526 116.380 119.914 -0.013 0.000 3.371 32 V HA 0.215 4.365 4.120 0.051 0.000 0.246 32 V C 1.598 177.734 176.094 0.070 0.000 1.303 32 V CA 0.209 62.529 62.300 0.034 0.000 1.156 32 V CB 1.102 32.943 31.823 0.030 0.000 0.929 32 V HN -0.513 7.854 8.190 -0.046 -0.205 0.459 33 G N 0.407 109.247 108.800 0.067 0.000 2.776 33 G HA2 -0.192 3.966 3.960 0.173 0.000 0.209 33 G HA3 -0.192 3.936 3.960 0.280 0.000 0.209 33 G C 0.163 175.250 174.900 0.313 0.000 1.145 33 G CA 1.513 46.734 45.100 0.202 0.000 0.791 33 G HN 0.503 9.220 8.290 -0.003 -0.428 0.530 34 K N 0.501 120.997 120.400 0.161 0.000 2.283 34 K HA -0.315 4.074 4.320 0.116 0.000 0.202 34 K C 0.804 177.489 176.600 0.141 0.000 1.048 34 K CA 2.824 59.152 56.287 0.068 0.000 0.948 34 K CB -0.467 32.011 32.500 -0.036 0.000 0.742 34 K HN 0.009 8.204 8.250 0.088 0.107 0.458 35 D N -1.420 119.123 120.400 0.238 0.000 2.144 35 D HA -0.319 4.579 4.640 0.430 0.000 0.200 35 D C 1.700 178.153 176.300 0.254 0.000 0.978 35 D CA 3.671 57.842 54.000 0.286 0.000 0.833 35 D CB -0.868 40.045 40.800 0.189 0.000 0.961 35 D HN -0.386 8.057 8.370 0.196 0.044 0.470 36 E N 0.209 120.515 120.200 0.176 0.000 2.107 36 E HA -0.239 4.197 4.350 0.143 0.000 0.191 36 E C 1.595 178.287 176.600 0.153 0.000 0.982 36 E CA 2.237 58.721 56.400 0.140 0.000 0.809 36 E CB -0.128 29.607 29.700 0.058 0.000 0.756 36 E HN -0.697 7.763 8.360 0.168 0.000 0.459 37 A N 0.154 123.025 122.820 0.084 0.000 1.858 37 A HA -0.253 4.000 4.320 -0.111 0.000 0.216 37 A C 2.271 179.881 177.584 0.042 0.000 1.190 37 A CA 3.146 55.168 52.037 -0.026 0.000 0.617 37 A CB -0.903 18.101 19.000 0.007 0.000 0.827 37 A HN -0.579 7.569 8.150 0.137 0.084 0.443 38 Y N -2.176 118.239 120.300 0.191 0.000 2.207 38 Y HA -0.324 4.310 4.550 0.140 0.000 0.287 38 Y C 2.357 178.387 175.900 0.218 0.000 1.156 38 Y CA 2.675 60.882 58.100 0.178 0.000 1.182 38 Y CB -0.919 37.648 38.460 0.179 0.000 0.979 38 Y HN 0.620 8.797 8.280 0.024 0.117 0.521 39 Y N 0.671 121.160 120.300 0.316 0.000 2.128 39 Y HA -0.497 4.370 4.550 0.527 0.000 0.284 39 Y C 1.538 177.592 175.900 0.257 0.000 1.154 39 Y CA 4.150 62.451 58.100 0.336 0.000 1.149 39 Y CB -0.153 38.441 38.460 0.224 0.000 0.976 39 Y HN -0.549 8.028 8.280 0.509 0.008 0.505 40 L N -2.247 119.089 121.223 0.188 0.000 2.056 40 L HA -0.544 3.781 4.340 -0.025 0.000 0.207 40 L C 2.184 179.021 176.870 -0.056 0.000 1.078 40 L CA 3.173 58.027 54.840 0.024 0.000 0.749 40 L CB -0.502 41.566 42.059 0.016 0.000 0.901 40 L HN -0.241 8.084 8.230 0.285 0.076 0.433 41 M N -0.916 118.683 119.600 -0.001 0.000 2.065 41 M HA -0.517 3.880 4.480 -0.139 0.000 0.259 41 M C 2.637 178.927 176.300 -0.017 0.000 1.069 41 M CA 4.670 59.960 55.300 -0.016 0.000 1.110 41 M CB -0.351 32.345 32.600 0.160 0.000 1.328 41 M HN 0.600 8.755 8.290 0.067 0.175 0.405 42 G N -2.394 106.357 108.800 -0.082 0.000 2.422 42 G HA2 -0.422 3.432 3.960 -0.177 0.000 0.218 42 G HA3 -0.422 2.839 3.960 -1.166 0.000 0.218 42 G C 0.899 175.527 174.900 -0.453 0.000 1.146 42 G CA 2.166 46.975 45.100 -0.486 0.000 0.769 42 G HN 0.544 8.721 8.290 -0.008 0.108 0.547 43 N N 2.868 121.425 118.700 -0.239 0.000 2.188 43 N HA -0.194 4.584 4.740 0.065 0.000 0.184 43 N C 2.053 177.498 175.510 -0.109 0.000 1.018 43 N CA 2.281 55.276 53.050 -0.091 0.000 0.858 43 N CB -0.149 38.233 38.487 -0.175 0.000 0.989 43 N HN -0.082 8.076 8.380 -0.209 0.097 0.426 44 A N 0.108 122.819 122.820 -0.181 0.000 1.877 44 A HA -0.306 3.904 4.320 -0.182 0.000 0.216 44 A C 2.043 179.461 177.584 -0.277 0.000 1.186 44 A CA 2.974 54.861 52.037 -0.250 0.000 0.620 44 A CB -0.528 18.256 19.000 -0.360 0.000 0.822 44 A HN 0.166 8.015 8.150 -0.189 0.188 0.443 45 Y N -2.083 118.113 120.300 -0.174 0.000 2.224 45 Y HA -0.346 4.092 4.550 -0.186 0.000 0.289 45 Y C 2.128 177.863 175.900 -0.274 0.000 1.146 45 Y CA 3.846 61.822 58.100 -0.207 0.000 1.182 45 Y CB -0.506 37.832 38.460 -0.203 0.000 0.983 45 Y HN -0.240 7.876 8.280 -0.273 0.000 0.524 46 R N -1.268 119.188 120.500 -0.074 0.000 2.152 46 R HA -0.382 3.765 4.340 -0.322 0.000 0.232 46 R C 2.053 178.245 176.300 -0.180 0.000 1.117 46 R CA 2.838 58.870 56.100 -0.113 0.000 0.981 46 R CB -0.607 29.805 30.300 0.186 0.000 0.870 46 R HN 0.142 8.208 8.270 -0.049 0.175 0.451 47 K N -1.310 119.018 120.400 -0.120 0.000 2.167 47 K HA -0.182 4.102 4.320 -0.060 0.000 0.203 47 K C 1.818 178.329 176.600 -0.148 0.000 1.052 47 K CA 2.338 58.564 56.287 -0.103 0.000 0.956 47 K CB -0.140 32.311 32.500 -0.081 0.000 0.735 47 K HN -0.535 7.525 8.250 -0.107 0.126 0.451 48 L N -3.190 117.925 121.223 -0.182 0.000 2.072 48 L HA -0.214 4.047 4.340 -0.131 0.000 0.205 48 L C 1.577 178.298 176.870 -0.249 0.000 1.079 48 L CA 1.714 56.452 54.840 -0.170 0.000 0.752 48 L CB 0.574 42.558 42.059 -0.125 0.000 0.906 48 L HN -0.429 7.593 8.230 -0.178 0.101 0.436 49 G N -4.631 103.894 108.800 -0.458 0.000 2.260 49 G HA2 -0.322 2.980 3.960 -1.097 0.000 0.179 49 G HA3 -0.322 3.371 3.960 -0.445 0.000 0.179 49 G C -1.336 173.001 174.900 -0.940 0.000 1.002 49 G CA -0.569 44.085 45.100 -0.744 0.000 0.677 49 G HN -0.071 7.939 8.290 -0.468 0.000 0.486 50 D N 1.833 121.910 120.400 -0.539 0.000 2.374 50 D HA 0.022 4.469 4.640 -0.321 0.000 0.240 50 D C 0.371 176.484 176.300 -0.312 0.000 1.229 50 D CA -0.964 52.827 54.000 -0.347 0.000 0.895 50 D CB -0.031 40.686 40.800 -0.138 0.000 1.046 50 D HN -0.653 7.444 8.370 -0.364 0.055 0.498 51 W N 5.197 126.509 121.300 0.021 0.000 2.476 51 W HA -0.358 4.341 4.660 0.065 0.000 0.281 51 W C 1.770 178.292 176.519 0.005 0.000 1.230 51 W CA 2.295 59.668 57.345 0.047 0.000 1.287 51 W CB -0.082 29.435 29.460 0.095 0.000 1.108 51 W HN -0.060 8.022 8.180 -0.164 0.000 0.567 52 Q N 0.278 120.175 119.800 0.162 0.000 2.050 52 Q HA -0.364 4.045 4.340 0.114 0.000 0.202 52 Q C 2.094 178.050 176.000 -0.074 0.000 0.980 52 Q CA 3.161 59.000 55.803 0.060 0.000 0.840 52 Q CB -1.052 27.702 28.738 0.027 0.000 0.898 52 Q HN -0.089 8.314 8.270 0.144 -0.047 0.424 53 K N -1.437 118.827 120.400 -0.227 0.000 2.097 53 K HA -0.291 3.769 4.320 -0.434 0.000 0.206 53 K C 2.168 178.496 176.600 -0.453 0.000 1.049 53 K CA 2.724 58.692 56.287 -0.531 0.000 0.933 53 K CB -0.352 31.476 32.500 -1.119 0.000 0.717 53 K HN 0.455 9.046 8.250 -0.198 -0.460 0.442 54 A N 0.589 123.267 122.820 -0.237 0.000 1.877 54 A HA -0.307 3.824 4.320 -0.315 0.000 0.216 54 A C 1.838 179.271 177.584 -0.251 0.000 1.186 54 A CA 3.215 55.103 52.037 -0.249 0.000 0.620 54 A CB -0.664 18.301 19.000 -0.058 0.000 0.822 54 A HN -0.668 7.299 8.150 -0.156 0.089 0.443 55 L N -2.253 118.989 121.223 0.031 0.000 2.012 55 L HA -0.559 3.966 4.340 0.309 0.000 0.210 55 L C 2.446 179.357 176.870 0.069 0.000 1.073 55 L CA 3.544 58.473 54.840 0.150 0.000 0.748 55 L CB -0.676 41.479 42.059 0.160 0.000 0.891 55 L HN 0.496 8.663 8.230 0.078 0.110 0.431 56 N N -1.603 117.083 118.700 -0.024 0.000 2.120 56 N HA -0.332 4.395 4.740 -0.021 0.000 0.188 56 N C 2.372 177.843 175.510 -0.065 0.000 1.024 56 N CA 3.267 56.287 53.050 -0.050 0.000 0.852 56 N CB -0.679 37.753 38.487 -0.092 0.000 1.003 56 N HN 0.067 8.414 8.380 -0.054 0.000 0.424 57 N N 1.250 119.901 118.700 -0.082 0.000 2.171 57 N HA -0.177 4.544 4.740 -0.031 0.000 0.184 57 N C 2.203 177.762 175.510 0.082 0.000 1.021 57 N CA 3.458 56.504 53.050 -0.008 0.000 0.854 57 N CB 0.416 38.942 38.487 0.065 0.000 0.994 57 N HN -0.289 8.007 8.380 -0.140 0.000 0.426 58 Y N -0.208 120.150 120.300 0.097 0.000 2.181 58 Y HA -0.345 4.306 4.550 0.168 0.000 0.288 58 Y C 2.229 178.170 175.900 0.070 0.000 1.146 58 Y CA 2.085 60.254 58.100 0.115 0.000 1.164 58 Y CB -0.846 37.681 38.460 0.112 0.000 0.982 58 Y HN 0.583 8.688 8.280 -0.113 0.108 0.515 59 Q N -0.578 119.332 119.800 0.184 0.000 2.096 59 Q HA -0.405 3.994 4.340 0.099 0.000 0.204 59 Q C 2.447 178.443 176.000 -0.006 0.000 0.982 59 Q CA 3.072 58.922 55.803 0.078 0.000 0.850 59 Q CB -0.841 27.921 28.738 0.040 0.000 0.901 59 Q HN 0.444 8.707 8.270 0.177 0.113 0.422 60 S N 0.493 116.119 115.700 -0.124 0.000 2.382 60 S HA -0.305 4.140 4.470 -0.272 -0.138 0.228 60 S C 1.989 176.457 174.600 -0.220 0.000 1.027 60 S CA 3.913 61.895 58.200 -0.363 0.000 0.991 60 S CB -0.332 62.310 63.200 -0.930 0.000 0.823 60 S HN -0.196 7.974 8.310 -0.108 0.076 0.469 61 A N 1.765 124.600 122.820 0.025 0.000 1.898 61 A HA -0.344 4.170 4.320 0.324 0.000 0.216 61 A C 1.471 179.144 177.584 0.148 0.000 1.181 61 A CA 3.006 55.181 52.037 0.230 0.000 0.620 61 A CB -0.643 18.583 19.000 0.376 0.000 0.819 61 A HN -0.403 7.690 8.150 0.066 0.096 0.442 62 I N -1.731 118.909 120.570 0.117 0.000 2.286 62 I HA -0.381 3.997 4.170 0.080 -0.161 0.248 62 I C 1.823 177.970 176.117 0.050 0.000 1.115 62 I CA 3.664 65.011 61.300 0.079 0.000 1.392 62 I CB -0.091 37.951 38.000 0.070 0.000 1.065 62 I HN 0.074 8.295 8.210 0.133 0.069 0.418 63 E N -1.779 118.439 120.200 0.029 0.000 2.150 63 E HA -0.267 4.093 4.350 0.016 0.000 0.193 63 E C 1.614 178.233 176.600 0.032 0.000 0.985 63 E CA 2.390 58.798 56.400 0.014 0.000 0.814 63 E CB 0.182 29.872 29.700 -0.017 0.000 0.752 63 E HN -0.214 8.044 8.360 0.016 0.112 0.466 64 L N -1.956 119.302 121.223 0.059 0.000 2.034 64 L HA -0.168 4.214 4.340 0.071 0.000 0.203 64 L C 0.964 177.877 176.870 0.072 0.000 1.074 64 L CA 1.978 56.869 54.840 0.085 0.000 0.748 64 L CB 0.956 43.106 42.059 0.152 0.000 0.905 64 L HN -0.688 7.470 8.230 0.062 0.109 0.439 65 N N -3.118 115.629 118.700 0.079 0.000 2.531 65 N HA 0.469 5.236 4.740 0.045 0.000 0.268 65 N C -2.115 173.424 175.510 0.048 0.000 1.023 65 N CA -2.585 50.499 53.050 0.058 0.000 0.896 65 N CB 1.089 39.611 38.487 0.058 0.000 1.233 65 N HN -0.115 8.325 8.380 0.100 0.000 0.512 66 P HA -0.015 4.423 4.420 0.030 0.000 0.242 66 P C -1.227 176.082 177.300 0.014 0.000 1.197 66 P CA 0.927 64.042 63.100 0.024 0.000 0.765 66 P CB 0.281 31.991 31.700 0.017 0.000 0.936 67 D N -4.208 116.199 120.400 0.012 0.000 2.360 67 D HA 0.065 4.702 4.640 -0.004 0.000 0.210 67 D C 0.081 176.373 176.300 -0.013 0.000 1.047 67 D CA -0.235 53.764 54.000 -0.001 0.000 0.854 67 D CB 0.647 41.447 40.800 -0.000 0.000 0.936 67 D HN -0.108 8.166 8.370 0.020 0.108 0.514 68 S N 0.581 116.279 115.700 -0.003 0.000 2.593 68 S HA 0.108 4.540 4.470 -0.063 0.000 0.269 68 S C -0.052 174.514 174.600 -0.056 0.000 1.334 68 S CA -0.764 57.417 58.200 -0.031 0.000 1.015 68 S CB 0.092 63.307 63.200 0.026 0.000 0.912 68 S HN -0.577 7.569 8.310 0.018 0.175 0.541 69 P HA -0.018 4.355 4.420 -0.079 0.000 0.242 69 P C 0.058 177.373 177.300 0.024 0.000 1.197 69 P CA 1.123 64.143 63.100 -0.133 0.000 0.765 69 P CB -0.457 31.039 31.700 -0.339 0.000 0.936 70 A N -2.220 120.665 122.820 0.109 0.000 2.067 70 A HA -0.247 4.173 4.320 0.167 0.000 0.219 70 A C 1.157 178.725 177.584 -0.026 0.000 1.158 70 A CA 2.351 54.487 52.037 0.165 0.000 0.661 70 A CB -0.798 18.405 19.000 0.339 0.000 0.801 70 A HN 0.274 8.361 8.150 0.057 0.097 0.452 71 L N -1.699 119.526 121.223 0.004 0.000 1.994 71 L HA -0.404 3.941 4.340 0.008 0.000 0.208 71 L C 2.218 179.059 176.870 -0.048 0.000 1.071 71 L CA 3.915 58.748 54.840 -0.011 0.000 0.745 71 L CB -0.727 41.330 42.059 -0.003 0.000 0.892 71 L HN -0.711 7.495 8.230 0.019 0.036 0.431 72 Q N -2.367 117.403 119.800 -0.050 0.000 2.167 72 Q HA -0.322 3.990 4.340 -0.047 0.000 0.202 72 Q C 2.492 178.432 176.000 -0.100 0.000 0.970 72 Q CA 2.752 58.522 55.803 -0.054 0.000 0.855 72 Q CB -1.100 27.619 28.738 -0.031 0.000 0.911 72 Q HN -0.300 7.949 8.270 -0.034 0.000 0.438 73 A N 0.246 122.952 122.820 -0.190 0.000 1.898 73 A HA -0.324 3.861 4.320 -0.225 0.000 0.216 73 A C 1.567 178.851 177.584 -0.501 0.000 1.181 73 A CA 3.225 55.003 52.037 -0.432 0.000 0.620 73 A CB -0.635 17.878 19.000 -0.812 0.000 0.819 73 A HN 0.167 8.140 8.150 -0.140 0.094 0.442 74 R N -2.082 118.180 120.500 -0.398 0.000 2.075 74 R HA -0.370 4.127 4.340 0.261 0.000 0.232 74 R C 2.268 178.593 176.300 0.042 0.000 1.126 74 R CA 3.600 59.703 56.100 0.004 0.000 0.963 74 R CB 0.050 30.421 30.300 0.117 0.000 0.858 74 R HN 0.264 8.206 8.270 -0.367 0.108 0.435 75 K N -0.199 120.189 120.400 -0.020 0.000 2.148 75 K HA -0.308 4.008 4.320 -0.006 0.000 0.204 75 K C 2.526 179.102 176.600 -0.039 0.000 1.050 75 K CA 3.356 59.629 56.287 -0.024 0.000 0.942 75 K CB -0.362 32.113 32.500 -0.043 0.000 0.724 75 K HN -0.215 8.003 8.250 -0.054 0.000 0.446 76 M N 0.598 120.173 119.600 -0.041 0.000 2.065 76 M HA -0.329 4.119 4.480 -0.053 0.000 0.259 76 M C 1.782 178.062 176.300 -0.033 0.000 1.069 76 M CA 2.871 58.150 55.300 -0.035 0.000 1.110 76 M CB -0.549 32.042 32.600 -0.015 0.000 1.328 76 M HN -0.135 7.916 8.290 -0.061 0.203 0.405 77 V N -1.279 118.666 119.914 0.051 0.000 2.407 77 V HA -0.609 3.445 4.120 -0.109 0.000 0.248 77 V C 1.802 177.846 176.094 -0.084 0.000 1.055 77 V CA 4.218 66.541 62.300 0.039 0.000 1.049 77 V CB -0.394 31.650 31.823 0.368 0.000 0.662 77 V HN -0.139 8.107 8.190 0.093 0.000 0.455 78 M N -0.576 119.026 119.600 0.003 0.000 2.108 78 M HA -0.417 4.088 4.480 0.042 0.000 0.261 78 M C 2.223 178.456 176.300 -0.111 0.000 1.066 78 M CA 2.101 57.398 55.300 -0.005 0.000 1.107 78 M CB -1.638 30.991 32.600 0.049 0.000 1.356 78 M HN 0.310 8.452 8.290 0.047 0.176 0.406 79 D N 0.287 120.613 120.400 -0.124 0.000 2.123 79 D HA -0.258 4.308 4.640 -0.123 0.000 0.196 79 D C 2.543 178.731 176.300 -0.186 0.000 0.992 79 D CA 3.731 57.647 54.000 -0.141 0.000 0.833 79 D CB 0.107 40.831 40.800 -0.126 0.000 0.954 79 D HN -0.113 8.199 8.370 -0.098 0.000 0.455 80 I N -0.606 119.796 120.570 -0.281 0.000 2.252 80 I HA -0.503 3.426 4.170 -0.403 0.000 0.245 80 I C 2.072 177.960 176.117 -0.382 0.000 1.102 80 I CA 3.562 64.605 61.300 -0.429 0.000 1.385 80 I CB -0.031 37.572 38.000 -0.661 0.000 1.064 80 I HN -0.680 7.295 8.210 -0.266 0.075 0.414 81 L N -0.988 120.055 121.223 -0.300 0.000 2.083 81 L HA -0.514 3.887 4.340 0.101 0.000 0.209 81 L C 1.893 178.705 176.870 -0.097 0.000 1.083 81 L CA 3.313 58.095 54.840 -0.097 0.000 0.752 81 L CB -0.615 41.410 42.059 -0.057 0.000 0.899 81 L HN 0.351 8.376 8.230 -0.342 0.000 0.433 82 N N -1.506 117.078 118.700 -0.192 0.000 2.289 82 N HA -0.322 4.209 4.740 -0.349 0.000 0.184 82 N C 1.572 177.017 175.510 -0.108 0.000 1.016 82 N CA 3.006 55.923 53.050 -0.222 0.000 0.872 82 N CB 0.174 38.560 38.487 -0.170 0.000 0.973 82 N HN 0.173 8.253 8.380 -0.196 0.183 0.433 83 F N -0.965 118.826 119.950 -0.266 0.000 2.206 83 F HA -0.230 4.174 4.527 -0.205 0.000 0.298 83 F C 0.457 176.109 175.800 -0.247 0.000 1.090 83 F CA 2.526 60.351 58.000 -0.291 0.000 1.323 83 F CB 0.437 39.185 39.000 -0.420 0.000 1.028 83 F HN -0.627 7.508 8.300 -0.049 0.135 0.492 84 Y N -2.185 118.065 120.300 -0.083 0.000 2.174 84 Y HA -0.193 4.253 4.550 -0.173 0.000 0.273 84 Y C -0.000 175.819 175.900 -0.135 0.000 1.087 84 Y CA 2.151 60.181 58.100 -0.117 0.000 1.078 84 Y CB 0.820 39.265 38.460 -0.026 0.000 1.010 84 Y HN -0.631 7.485 8.280 -0.092 0.109 0.478 85 N N -5.886 112.879 118.700 0.109 0.000 2.710 85 N HA 0.207 4.948 4.740 0.003 0.000 0.257 85 N C -2.048 173.494 175.510 0.055 0.000 1.327 85 N CA -0.602 52.477 53.050 0.049 0.000 0.861 85 N CB 2.261 40.787 38.487 0.065 0.000 1.532 85 N HN -0.276 8.195 8.380 0.152 0.000 0.499 86 K N -1.784 118.660 120.400 0.073 0.000 2.374 86 K HA 0.169 4.628 4.320 0.233 0.000 0.202 86 K C 0.338 177.053 176.600 0.191 0.000 1.040 86 K CA 0.783 57.178 56.287 0.179 0.000 1.085 86 K CB 0.533 33.151 32.500 0.197 0.000 0.873 86 K HN 0.277 8.559 8.250 0.055 0.000 0.539 87 D N 1.214 121.683 120.400 0.115 0.000 2.133 87 D HA -0.280 4.399 4.640 0.065 0.000 0.195 87 D C 1.262 177.607 176.300 0.075 0.000 0.997 87 D CA 3.546 57.593 54.000 0.078 0.000 0.840 87 D CB -0.290 40.542 40.800 0.053 0.000 0.947 87 D HN 0.079 8.444 8.370 0.094 0.062 0.452 88 M N -3.886 115.777 119.600 0.105 0.000 2.414 88 M HA 0.081 4.592 4.480 0.052 0.000 0.251 88 M C 0.138 176.508 176.300 0.116 0.000 1.116 88 M CA 1.264 56.618 55.300 0.089 0.000 1.056 88 M CB 0.117 32.770 32.600 0.088 0.000 1.388 88 M HN -0.346 8.012 8.290 0.125 0.006 0.487 89 Y N 2.635 122.958 120.300 0.039 0.000 2.286 89 Y HA -0.359 4.227 4.550 0.061 0.000 0.293 89 Y C 1.111 177.026 175.900 0.025 0.000 1.124 89 Y CA 4.190 62.322 58.100 0.053 0.000 1.178 89 Y CB 0.608 39.114 38.460 0.078 0.000 1.010 89 Y HN -0.172 8.077 8.280 0.275 0.196 0.536 90 N N -2.374 116.305 118.700 -0.035 0.000 2.520 90 N HA -0.239 4.397 4.740 -0.392 -0.131 0.185 90 N C 0.600 175.964 175.510 -0.242 0.000 1.068 90 N CA 2.244 55.141 53.050 -0.255 0.000 0.911 90 N CB -0.374 37.957 38.487 -0.258 0.000 0.961 90 N HN 0.052 8.517 8.380 0.142 0.000 0.446 91 Q N -2.276 117.449 119.800 -0.125 0.000 2.204 91 Q HA -0.138 4.166 4.340 -0.060 0.000 0.198 91 Q C 1.675 177.632 176.000 -0.072 0.000 0.946 91 Q CA 1.660 57.420 55.803 -0.071 0.000 0.859 91 Q CB 0.241 28.963 28.738 -0.028 0.000 0.946 91 Q HN -0.830 7.214 8.270 -0.077 0.180 0.474 92 L N -1.293 119.869 121.223 -0.101 0.000 2.007 92 L HA -0.153 4.164 4.340 -0.037 0.000 0.205 92 L C 1.107 177.913 176.870 -0.107 0.000 1.073 92 L CA 1.972 56.762 54.840 -0.082 0.000 0.744 92 L CB 0.685 42.708 42.059 -0.060 0.000 0.898 92 L HN -0.822 7.247 8.230 -0.113 0.093 0.435 93 E N -4.512 115.540 120.200 -0.248 0.000 2.260 93 E HA 0.155 4.493 4.350 -0.020 0.000 0.266 93 E C -1.523 174.911 176.600 -0.277 0.000 0.887 93 E CA -0.889 55.416 56.400 -0.159 0.000 0.777 93 E CB 2.172 31.839 29.700 -0.056 0.000 1.205 93 E HN -0.374 7.724 8.360 -0.437 0.000 0.414 94 H N 4.375 123.263 119.070 -0.304 0.000 2.566 94 H HA -0.018 4.377 4.556 -0.268 0.000 0.280 94 H C -0.981 174.150 175.328 -0.329 0.000 1.042 94 H CA 0.261 56.104 56.048 -0.342 0.000 1.168 94 H CB 0.170 29.716 29.762 -0.361 0.000 1.340 94 H HN 0.410 8.627 8.280 -0.105 0.000 0.597 95 H N -2.100 117.043 119.070 0.121 0.000 2.525 95 H HA 0.161 4.854 4.556 0.228 0.000 0.340 95 H C -0.195 175.344 175.328 0.352 0.000 1.168 95 H CA -0.137 56.034 56.048 0.205 0.000 1.247 95 H CB 2.407 32.256 29.762 0.145 0.000 1.568 95 H HN -0.319 7.826 8.280 0.008 0.140 0.536 96 H N -0.775 118.509 119.070 0.357 0.000 3.211 96 H HA -0.453 4.241 4.556 0.231 0.000 0.240 96 H C -1.106 174.430 175.328 0.346 0.000 1.148 96 H CA 0.817 57.051 56.048 0.310 0.000 1.160 96 H CB -0.750 29.204 29.762 0.320 0.000 1.232 96 H HN 0.652 9.207 8.280 0.458 0.000 0.321 97 H N 1.683 120.877 119.070 0.207 0.000 3.118 97 H HA 0.032 4.664 4.556 0.126 0.000 0.266 97 H C -1.376 174.020 175.328 0.112 0.000 1.465 97 H CA 0.022 56.149 56.048 0.131 0.000 1.460 97 H CB -0.971 28.838 29.762 0.078 0.000 1.661 97 H HN -0.224 8.233 8.280 0.421 0.075 0.516 98 H N 7.095 126.023 119.070 -0.237 0.000 2.524 98 H HA 0.280 4.813 4.556 -0.037 0.000 0.353 98 H C -1.314 173.916 175.328 -0.164 0.000 1.136 98 H CA -0.307 55.652 56.048 -0.148 0.000 1.193 98 H CB 1.841 31.520 29.762 -0.139 0.000 1.558 98 H HN -0.329 7.843 8.280 -0.180 0.000 0.515 99 H N 0.000 118.772 119.070 -0.496 0.000 2.539 99 H HA 0.000 4.410 4.556 -0.244 0.000 0.296 99 H CA 0.000 55.858 56.048 -0.317 0.000 1.023 99 H CB 0.000 29.616 29.762 -0.243 0.000 1.292 99 H HN 0.000 7.886 8.280 -0.656 0.000 0.496