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 1trw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPCKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 4.459 4.480 -0.035 0.000 0.227 1 M C 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.623 32.600 0.038 0.000 1.302 2 V N -1.746 118.228 119.914 0.100 0.000 3.167 2 V HA 0.898 5.369 4.120 0.210 -0.224 0.310 2 V C -0.877 175.301 176.094 0.139 0.000 1.207 2 V CA -2.303 60.099 62.300 0.169 0.000 1.059 2 V CB 2.912 34.874 31.823 0.231 0.000 1.079 2 V HN -0.086 8.159 8.190 0.093 0.000 0.446 3 K N 1.759 122.245 120.400 0.142 0.000 2.553 3 K HA 0.292 4.659 4.320 0.079 0.000 0.250 3 K C -1.940 174.707 176.600 0.078 0.000 0.953 3 K CA -0.796 55.545 56.287 0.090 0.000 0.800 3 K CB 2.900 35.437 32.500 0.061 0.000 1.243 3 K HN 0.151 8.512 8.250 0.184 0.000 0.435 4 Q N 7.220 127.055 119.800 0.059 0.000 2.295 4 Q HA 0.124 4.677 4.340 0.027 -0.196 0.259 4 Q C -0.523 175.491 176.000 0.024 0.000 0.976 4 Q CA -0.148 55.676 55.803 0.034 0.000 0.923 4 Q CB 0.737 29.492 28.738 0.030 0.000 1.185 4 Q HN 0.306 8.610 8.270 0.057 0.000 0.410 5 I N 6.954 127.529 120.570 0.007 0.000 2.325 5 I HA 0.072 4.269 4.170 0.045 0.000 0.291 5 I C -0.160 175.964 176.117 0.010 0.000 1.019 5 I CA -2.368 58.947 61.300 0.025 0.000 1.302 5 I CB -0.899 37.125 38.000 0.039 0.000 1.401 5 I HN 0.325 8.522 8.210 -0.021 0.000 0.485 6 E N 5.264 125.477 120.200 0.021 0.000 2.276 6 E HA -0.091 4.264 4.350 0.009 0.000 0.193 6 E C -0.466 176.142 176.600 0.014 0.000 0.983 6 E CA 2.199 58.608 56.400 0.014 0.000 0.861 6 E CB 1.404 31.114 29.700 0.016 0.000 0.817 6 E HN 0.500 8.878 8.360 0.031 0.000 0.485 7 S N -6.386 109.330 115.700 0.025 0.000 2.873 7 S HA 0.242 5.051 4.470 0.007 -0.334 0.303 7 S C -0.746 173.882 174.600 0.045 0.000 1.222 7 S CA -1.263 56.950 58.200 0.021 0.000 0.923 7 S CB 2.105 65.316 63.200 0.019 0.000 1.286 7 S HN -0.883 7.450 8.310 0.039 0.000 0.571 8 K N 0.763 121.186 120.400 0.039 0.000 2.296 8 K HA -0.115 4.268 4.320 0.105 0.000 0.200 8 K C 1.385 178.058 176.600 0.121 0.000 1.048 8 K CA 2.147 58.483 56.287 0.081 0.000 0.966 8 K CB 0.048 32.571 32.500 0.038 0.000 0.754 8 K HN 0.133 8.463 8.250 0.022 -0.067 0.466 9 T N 2.000 116.596 114.554 0.071 0.000 2.652 9 T HA -0.340 4.039 4.350 0.048 0.000 0.267 9 T C 1.335 176.069 174.700 0.055 0.000 1.039 9 T CA 4.572 66.704 62.100 0.053 0.000 1.153 9 T CB -0.514 68.373 68.868 0.031 0.000 0.863 9 T HN -0.498 7.745 8.240 0.051 0.028 0.428 10 A N 0.206 123.063 122.820 0.062 0.000 1.969 10 A HA -0.173 4.158 4.320 0.017 0.000 0.218 10 A C 1.777 179.396 177.584 0.058 0.000 1.169 10 A CA 2.543 54.607 52.037 0.045 0.000 0.635 10 A CB -0.965 18.062 19.000 0.045 0.000 0.810 10 A HN -0.411 7.776 8.150 0.062 0.000 0.445 11 F N -0.381 119.538 119.950 -0.050 0.000 2.095 11 F HA -0.461 4.013 4.527 -0.087 0.000 0.298 11 F C 1.485 177.232 175.800 -0.088 0.000 1.104 11 F CA 3.414 61.366 58.000 -0.079 0.000 1.232 11 F CB 0.142 39.093 39.000 -0.082 0.000 0.987 11 F HN -0.749 7.583 8.300 0.233 0.107 0.475 12 Q N -1.972 117.806 119.800 -0.037 0.000 2.016 12 Q HA -0.415 3.785 4.340 -0.233 0.000 0.200 12 Q C 2.587 178.492 176.000 -0.159 0.000 0.978 12 Q CA 3.563 59.289 55.803 -0.130 0.000 0.833 12 Q CB -0.099 28.633 28.738 -0.010 0.000 0.895 12 Q HN -0.216 8.129 8.270 0.126 0.000 0.427 13 E N -1.015 119.131 120.200 -0.090 0.000 2.209 13 E HA -0.347 3.961 4.350 -0.070 0.000 0.196 13 E C 2.210 178.742 176.600 -0.114 0.000 0.993 13 E CA 2.637 58.990 56.400 -0.079 0.000 0.819 13 E CB -0.391 29.284 29.700 -0.041 0.000 0.745 13 E HN -0.575 7.757 8.360 -0.047 0.000 0.477 14 A N -0.115 122.605 122.820 -0.167 0.000 1.873 14 A HA -0.188 4.063 4.320 -0.115 0.000 0.215 14 A C 2.056 179.503 177.584 -0.228 0.000 1.186 14 A CA 3.064 54.991 52.037 -0.185 0.000 0.616 14 A CB -0.702 18.163 19.000 -0.224 0.000 0.823 14 A HN 0.043 7.949 8.150 -0.179 0.137 0.442 15 L N -3.951 117.066 121.223 -0.343 0.000 2.201 15 L HA -0.447 3.742 4.340 -0.253 0.000 0.212 15 L C 1.713 178.487 176.870 -0.159 0.000 1.105 15 L CA 2.756 57.425 54.840 -0.285 0.000 0.775 15 L CB -0.706 41.129 42.059 -0.374 0.000 0.913 15 L HN -0.527 7.431 8.230 -0.453 0.000 0.440 16 D N -0.677 119.641 120.400 -0.136 0.000 2.123 16 D HA -0.321 4.277 4.640 -0.070 0.000 0.200 16 D C 1.457 177.718 176.300 -0.065 0.000 0.976 16 D CA 3.181 57.132 54.000 -0.082 0.000 0.831 16 D CB 0.706 41.466 40.800 -0.067 0.000 0.974 16 D HN -0.490 7.641 8.370 -0.161 0.142 0.469 17 A N -1.532 121.247 122.820 -0.069 0.000 2.066 17 A HA -0.133 4.164 4.320 -0.038 0.000 0.218 17 A C 1.618 179.172 177.584 -0.050 0.000 1.157 17 A CA 1.991 53.998 52.037 -0.050 0.000 0.670 17 A CB -0.495 18.479 19.000 -0.045 0.000 0.804 17 A HN -0.359 7.740 8.150 -0.084 0.000 0.453 18 A N -2.976 119.804 122.820 -0.068 0.000 1.930 18 A HA -0.284 4.002 4.320 -0.056 0.000 0.217 18 A C 0.593 178.151 177.584 -0.042 0.000 1.175 18 A CA 1.886 53.886 52.037 -0.061 0.000 0.627 18 A CB 0.169 19.121 19.000 -0.080 0.000 0.815 18 A HN -0.515 7.445 8.150 -0.089 0.137 0.443 19 G N -2.556 106.220 108.800 -0.040 0.000 3.127 19 G HA2 -0.406 3.540 3.960 -0.023 0.000 0.280 19 G HA3 -0.406 3.542 3.960 -0.020 0.000 0.280 19 G C -0.287 174.604 174.900 -0.016 0.000 1.491 19 G CA 1.471 46.557 45.100 -0.024 0.000 1.029 19 G HN -0.572 7.680 8.290 -0.050 0.008 0.582 20 D N 3.749 124.143 120.400 -0.010 0.000 2.538 20 D HA 0.305 4.948 4.640 0.006 0.000 0.241 20 D C -0.150 176.151 176.300 0.003 0.000 1.297 20 D CA -0.756 53.245 54.000 0.001 0.000 0.804 20 D CB 1.850 42.653 40.800 0.005 0.000 1.122 20 D HN -0.096 8.266 8.370 -0.012 0.000 0.519 21 K N -0.447 119.948 120.400 -0.009 0.000 2.120 21 K HA 0.037 4.354 4.320 -0.005 0.000 0.245 21 K C -0.195 176.395 176.600 -0.016 0.000 1.024 21 K CA -0.340 55.938 56.287 -0.015 0.000 0.906 21 K CB 0.979 33.461 32.500 -0.030 0.000 1.051 21 K HN -0.838 7.402 8.250 -0.016 0.000 0.491 22 L N -0.763 120.445 121.223 -0.024 0.000 2.482 22 L HA -0.119 4.241 4.340 0.035 0.000 0.273 22 L C -0.462 176.361 176.870 -0.078 0.000 1.228 22 L CA 0.986 55.815 54.840 -0.017 0.000 0.827 22 L CB 1.058 43.105 42.059 -0.019 0.000 1.099 22 L HN 0.360 8.574 8.230 -0.026 0.000 0.494 23 V N 2.421 122.314 119.914 -0.035 0.000 2.568 23 V HA 0.322 4.515 4.120 -0.177 -0.180 0.276 23 V C -1.101 174.992 176.094 -0.001 0.000 1.002 23 V CA -0.818 61.447 62.300 -0.058 0.000 0.879 23 V CB 1.019 32.848 31.823 0.010 0.000 1.040 23 V HN 0.044 8.257 8.190 0.039 0.000 0.457 24 V N 8.091 127.919 119.914 -0.142 0.000 3.036 24 V HA 0.723 4.925 4.120 -0.198 -0.201 0.308 24 V C -0.402 175.832 176.094 0.234 0.000 1.070 24 V CA -1.267 60.991 62.300 -0.071 0.000 1.056 24 V CB 1.378 33.143 31.823 -0.097 0.000 1.084 24 V HN 0.149 8.137 8.190 -0.337 0.000 0.471 25 V N 1.185 121.254 119.914 0.258 0.000 2.925 25 V HA 0.160 4.383 4.120 0.172 0.000 0.311 25 V C -2.364 173.624 176.094 -0.176 0.000 1.104 25 V CA -1.303 61.091 62.300 0.156 0.000 0.954 25 V CB 4.414 36.424 31.823 0.311 0.000 1.022 25 V HN -0.088 8.205 8.190 0.171 0.000 0.427 26 D N 3.045 123.082 120.400 -0.606 0.000 2.462 26 D HA 0.339 4.306 4.640 -1.122 0.000 0.245 26 D C -1.224 174.618 176.300 -0.764 0.000 1.122 26 D CA -1.205 52.201 54.000 -0.990 0.000 0.864 26 D CB 1.985 41.865 40.800 -1.533 0.000 1.098 26 D HN -0.142 7.939 8.370 -0.482 0.000 0.541 27 F N 6.998 126.590 119.950 -0.597 0.000 2.313 27 F HA 0.412 4.964 4.527 -0.249 -0.174 0.369 27 F C -0.470 175.119 175.800 -0.351 0.000 1.109 27 F CA -0.427 57.358 58.000 -0.359 0.000 1.132 27 F CB 0.148 38.975 39.000 -0.288 0.000 1.291 27 F HN 0.611 8.642 8.300 -0.449 0.000 0.496 28 S N 4.445 120.055 115.700 -0.151 0.000 2.795 28 S HA 0.738 5.121 4.470 -0.145 0.000 0.308 28 S C -2.185 172.380 174.600 -0.058 0.000 1.098 28 S CA -1.625 56.497 58.200 -0.130 0.000 0.934 28 S CB 2.714 65.830 63.200 -0.140 0.000 1.300 28 S HN -0.150 8.052 8.310 -0.180 0.000 0.566 29 A N -1.499 121.238 122.820 -0.138 0.000 2.411 29 A HA 0.530 4.894 4.320 0.074 0.000 0.285 29 A C -0.593 176.780 177.584 -0.352 0.000 1.129 29 A CA -1.152 50.759 52.037 -0.210 0.000 0.736 29 A CB 1.679 20.360 19.000 -0.531 0.000 1.186 29 A HN -0.285 7.756 8.150 -0.182 0.000 0.445 30 T N 6.165 120.660 114.554 -0.098 0.000 2.701 30 T HA -0.204 4.091 4.350 -0.091 0.000 0.263 30 T C 0.996 175.638 174.700 -0.097 0.000 1.040 30 T CA 1.781 63.847 62.100 -0.057 0.000 1.147 30 T CB 0.312 69.218 68.868 0.064 0.000 0.865 30 T HN 0.029 8.537 8.240 0.084 -0.218 0.426 31 W N -2.858 118.440 121.300 -0.004 0.000 2.359 31 W HA -0.180 4.479 4.660 -0.002 0.000 0.275 31 W C -0.935 175.584 176.519 0.001 0.000 1.217 31 W CA -0.500 56.844 57.345 -0.002 0.000 1.196 31 W CB -1.266 28.192 29.460 -0.004 0.000 1.129 31 W HN -0.309 8.166 8.180 0.493 0.000 0.566 32 C N 0.131 118.836 119.300 -0.992 0.000 2.443 32 C HA 0.080 4.153 4.460 -0.645 0.000 0.369 32 C C 0.472 175.235 174.990 -0.379 0.000 1.241 32 C CA -0.621 57.888 59.018 -0.848 0.000 2.413 32 C CB 2.446 29.461 27.740 -1.208 0.000 2.451 32 C HN -0.947 6.305 8.230 -1.356 0.165 0.595 33 G N 0.767 109.420 108.800 -0.246 0.000 2.688 33 G HA2 0.143 4.037 3.960 -0.110 0.000 0.214 33 G HA3 0.143 4.050 3.960 -0.089 0.000 0.214 33 G C -0.771 174.061 174.900 -0.112 0.000 1.211 33 G CA 0.852 45.874 45.100 -0.130 0.000 0.853 33 G HN 0.331 8.471 8.290 -0.250 0.000 0.591 34 P HA -0.095 4.305 4.420 -0.034 0.000 0.215 34 P C 1.113 178.368 177.300 -0.076 0.000 1.157 34 P CA 1.919 64.980 63.100 -0.066 0.000 0.874 34 P CB -0.152 31.513 31.700 -0.059 0.000 0.790 35 C N -3.770 115.445 119.300 -0.143 0.000 2.511 35 C HA -0.057 4.356 4.460 -0.078 0.000 0.300 35 C C 0.272 175.188 174.990 -0.124 0.000 1.393 35 C CA 0.915 59.849 59.018 -0.140 0.000 1.637 35 C CB -1.960 25.644 27.740 -0.227 0.000 1.637 35 C HN -0.332 7.779 8.230 -0.199 0.000 0.595 36 K N -0.325 120.019 120.400 -0.093 0.000 2.474 36 K HA 0.144 4.430 4.320 -0.055 0.000 0.204 36 K C 0.936 177.544 176.600 0.013 0.000 1.220 36 K CA 0.652 56.905 56.287 -0.057 0.000 0.966 36 K CB 1.049 33.496 32.500 -0.089 0.000 1.049 36 K HN 0.307 8.255 8.250 -0.088 0.250 0.554 37 M N -0.671 118.947 119.600 0.029 0.000 2.630 37 M HA -0.168 4.358 4.480 0.077 0.000 0.254 37 M C 1.009 177.425 176.300 0.194 0.000 1.092 37 M CA 2.076 57.430 55.300 0.089 0.000 1.087 37 M CB -0.035 32.610 32.600 0.075 0.000 1.453 37 M HN -0.575 7.609 8.290 -0.000 0.106 0.509 38 I N -3.472 117.208 120.570 0.183 0.000 3.875 38 I HA 0.042 4.479 4.170 0.446 0.000 0.329 38 I C -0.220 176.116 176.117 0.366 0.000 1.295 38 I CA -0.134 61.348 61.300 0.303 0.000 1.129 38 I CB -0.556 37.559 38.000 0.192 0.000 1.008 38 I HN -0.137 8.063 8.210 0.108 0.074 0.413 39 K N 0.840 121.391 120.400 0.252 0.000 2.243 39 K HA 0.101 4.612 4.320 0.317 0.000 0.201 39 K C -1.006 175.743 176.600 0.248 0.000 1.051 39 K CA 4.188 60.622 56.287 0.244 0.000 0.970 39 K CB -2.070 30.504 32.500 0.122 0.000 0.755 39 K HN -0.546 7.741 8.250 0.182 0.073 0.465 40 P HA 0.024 4.460 4.420 0.027 0.000 0.233 40 P C -0.150 177.109 177.300 -0.068 0.000 1.167 40 P CA 1.426 64.526 63.100 0.001 0.000 0.770 40 P CB -0.543 31.076 31.700 -0.135 0.000 0.837 41 F N -3.681 116.351 119.950 0.137 0.000 2.164 41 F HA -0.143 4.421 4.527 0.061 0.000 0.287 41 F C 1.552 177.416 175.800 0.107 0.000 1.086 41 F CA 3.363 61.428 58.000 0.109 0.000 1.249 41 F CB 0.252 39.327 39.000 0.124 0.000 1.059 41 F HN -1.041 7.478 8.300 0.456 0.055 0.490 42 F N 0.452 120.569 119.950 0.278 0.000 2.075 42 F HA -0.521 4.048 4.527 0.070 0.000 0.297 42 F C 1.316 177.109 175.800 -0.012 0.000 1.113 42 F CA 3.416 61.506 58.000 0.150 0.000 1.218 42 F CB 0.365 39.564 39.000 0.332 0.000 0.984 42 F HN -0.830 7.854 8.300 0.640 0.000 0.472 43 H N -0.951 118.153 119.070 0.057 0.000 2.489 43 H HA -0.251 4.185 4.556 -0.200 0.000 0.293 43 H C 2.110 177.293 175.328 -0.242 0.000 1.066 43 H CA 2.490 58.472 56.048 -0.109 0.000 1.305 43 H CB 0.319 30.108 29.762 0.044 0.000 1.386 43 H HN -0.413 8.153 8.280 0.477 0.000 0.551 44 S N -2.321 113.278 115.700 -0.168 0.000 2.383 44 S HA -0.205 4.156 4.470 -0.183 0.000 0.227 44 S C 1.744 176.129 174.600 -0.358 0.000 1.026 44 S CA 3.408 61.478 58.200 -0.216 0.000 0.981 44 S CB -0.282 62.835 63.200 -0.138 0.000 0.818 44 S HN -0.655 7.486 8.310 -0.022 0.156 0.472 45 L N -0.106 120.822 121.223 -0.493 0.000 2.187 45 L HA -0.302 3.917 4.340 -0.202 0.000 0.213 45 L C 1.743 178.179 176.870 -0.723 0.000 1.100 45 L CA 2.382 56.881 54.840 -0.568 0.000 0.765 45 L CB -0.870 40.626 42.059 -0.937 0.000 0.904 45 L HN -0.460 7.372 8.230 -0.484 0.107 0.437 46 S N -1.298 113.853 115.700 -0.915 0.000 2.372 46 S HA -0.405 3.864 4.470 -0.335 0.000 0.227 46 S C 1.611 176.080 174.600 -0.218 0.000 1.044 46 S CA 3.553 61.442 58.200 -0.517 0.000 1.050 46 S CB -0.837 62.032 63.200 -0.551 0.000 0.901 46 S HN -0.571 7.009 8.310 -0.987 0.138 0.447 47 E N -1.338 118.706 120.200 -0.260 0.000 2.385 47 E HA -0.058 4.230 4.350 -0.103 0.000 0.194 47 E C 1.529 178.040 176.600 -0.148 0.000 1.013 47 E CA 1.016 57.325 56.400 -0.153 0.000 0.866 47 E CB -0.012 29.601 29.700 -0.145 0.000 0.832 47 E HN -0.653 7.491 8.360 -0.356 0.002 0.500 48 K N -0.488 119.797 120.400 -0.191 0.000 2.243 48 K HA -0.107 4.046 4.320 -0.278 0.000 0.201 48 K C 0.997 177.318 176.600 -0.465 0.000 1.051 48 K CA 1.621 57.722 56.287 -0.308 0.000 0.970 48 K CB 1.077 33.389 32.500 -0.312 0.000 0.755 48 K HN -0.770 7.203 8.250 -0.213 0.149 0.465 49 Y N 0.262 120.567 120.300 0.008 0.000 2.658 49 Y HA 0.213 4.809 4.550 0.076 0.000 0.362 49 Y C -0.953 175.043 175.900 0.159 0.000 1.017 49 Y CA -2.025 56.147 58.100 0.120 0.000 1.134 49 Y CB -0.205 38.409 38.460 0.256 0.000 1.144 49 Y HN 0.186 8.405 8.280 0.064 0.099 0.655 50 S N 0.196 115.986 115.700 0.151 0.000 2.595 50 S HA -0.154 4.398 4.470 0.138 0.000 0.235 50 S C 0.614 175.279 174.600 0.108 0.000 0.974 50 S CA 1.326 59.595 58.200 0.114 0.000 0.942 50 S CB 0.324 63.549 63.200 0.042 0.000 0.766 50 S HN -0.061 8.281 8.310 0.053 0.000 0.536 51 N N -1.422 117.365 118.700 0.144 0.000 2.268 51 N HA 0.136 4.908 4.740 0.054 0.000 0.204 51 N C -1.068 174.466 175.510 0.041 0.000 1.124 51 N CA -0.189 52.914 53.050 0.089 0.000 0.838 51 N CB 0.447 38.999 38.487 0.107 0.000 0.994 51 N HN -0.318 8.082 8.380 0.217 0.110 0.489 52 V N -0.961 118.963 119.914 0.018 0.000 2.876 52 V HA 0.129 4.116 4.120 -0.221 0.000 0.312 52 V C -1.394 174.424 176.094 -0.459 0.000 1.085 52 V CA -2.377 59.762 62.300 -0.269 0.000 0.945 52 V CB 3.316 34.886 31.823 -0.423 0.000 1.017 52 V HN -0.389 7.795 8.190 0.132 0.085 0.428 53 I N 4.135 124.405 120.570 -0.500 0.000 2.315 53 I HA 0.107 4.173 4.170 -0.173 0.000 0.291 53 I C -1.612 174.197 176.117 -0.512 0.000 1.006 53 I CA -2.101 58.996 61.300 -0.338 0.000 1.265 53 I CB -1.135 36.766 38.000 -0.166 0.000 1.387 53 I HN -0.198 7.757 8.210 -0.425 0.000 0.475 54 F N 6.229 126.195 119.950 0.026 0.000 2.458 54 F HA 0.259 5.056 4.527 0.228 -0.132 0.336 54 F C -0.994 174.933 175.800 0.213 0.000 1.114 54 F CA -1.030 57.045 58.000 0.125 0.000 0.987 54 F CB 2.007 40.919 39.000 -0.146 0.000 1.130 54 F HN -0.124 8.252 8.300 0.128 0.000 0.458 55 L N 1.080 122.570 121.223 0.445 0.000 2.331 55 L HA 0.367 4.829 4.340 0.202 0.000 0.268 55 L C -1.036 175.958 176.870 0.206 0.000 1.015 55 L CA -1.079 53.906 54.840 0.241 0.000 0.807 55 L CB 3.317 45.449 42.059 0.123 0.000 1.293 55 L HN 0.083 8.629 8.230 0.526 0.000 0.451 56 E N 0.468 120.697 120.200 0.049 0.000 2.409 56 E HA 0.300 4.663 4.350 -0.188 -0.125 0.259 56 E C -1.862 174.626 176.600 -0.188 0.000 0.932 56 E CA -0.756 55.603 56.400 -0.069 0.000 0.809 56 E CB 2.663 32.405 29.700 0.071 0.000 1.341 56 E HN 0.255 8.642 8.360 0.045 0.000 0.405 57 V N 6.679 126.336 119.914 -0.428 0.000 2.612 57 V HA 0.165 4.142 4.120 -0.237 0.000 0.301 57 V C -1.928 174.015 176.094 -0.252 0.000 1.046 57 V CA -1.193 60.855 62.300 -0.420 0.000 0.946 57 V CB 2.246 33.532 31.823 -0.896 0.000 1.003 57 V HN 0.413 8.231 8.190 -0.619 0.000 0.459 58 D N 2.652 122.996 120.400 -0.094 0.000 2.344 58 D HA 0.372 5.016 4.640 0.007 0.000 0.239 58 D C 1.208 177.555 176.300 0.077 0.000 1.064 58 D CA -1.868 52.137 54.000 0.009 0.000 0.829 58 D CB 2.550 43.369 40.800 0.032 0.000 1.129 58 D HN 0.418 8.739 8.370 -0.080 0.000 0.506 59 V N 1.908 121.910 119.914 0.147 0.000 3.383 59 V HA -0.169 4.036 4.120 0.140 0.000 0.272 59 V C -0.626 175.533 176.094 0.107 0.000 1.181 59 V CA 1.802 64.196 62.300 0.157 0.000 1.171 59 V CB -0.423 31.519 31.823 0.199 0.000 0.800 59 V HN -0.165 8.120 8.190 0.157 0.000 0.515 60 D N -1.314 119.158 120.400 0.119 0.000 2.490 60 D HA 0.101 4.717 4.640 -0.041 0.000 0.244 60 D C 0.906 177.218 176.300 0.019 0.000 0.979 60 D CA 2.590 56.610 54.000 0.035 0.000 0.924 60 D CB 0.885 41.733 40.800 0.080 0.000 1.075 60 D HN -0.135 8.361 8.370 0.154 -0.034 0.488 61 D N 0.045 120.468 120.400 0.039 0.000 2.271 61 D HA -0.036 4.610 4.640 0.010 0.000 0.206 61 D C 0.574 176.881 176.300 0.011 0.000 0.967 61 D CA 1.329 55.341 54.000 0.019 0.000 0.867 61 D CB 1.008 41.822 40.800 0.024 0.000 0.960 61 D HN -0.566 8.041 8.370 0.064 -0.198 0.509 62 A N -0.304 122.525 122.820 0.015 0.000 2.793 62 A HA 0.583 5.151 4.320 0.001 -0.248 0.301 62 A C -0.795 176.799 177.584 0.016 0.000 1.172 62 A CA -1.488 50.553 52.037 0.007 0.000 0.973 62 A CB -0.251 18.743 19.000 -0.009 0.000 1.164 62 A HN -0.053 8.007 8.150 0.028 0.106 0.542 63 Q N -1.659 118.147 119.800 0.011 0.000 2.449 63 Q HA -0.417 3.938 4.340 0.025 0.000 0.214 63 Q C 0.685 176.679 176.000 -0.010 0.000 0.986 63 Q CA 2.794 58.600 55.803 0.005 0.000 0.893 63 Q CB -0.847 27.880 28.738 -0.018 0.000 0.940 63 Q HN 0.101 8.308 8.270 0.005 0.067 0.477 64 D N -0.980 119.411 120.400 -0.014 0.000 2.149 64 D HA -0.230 4.394 4.640 -0.027 0.000 0.201 64 D C 1.410 177.683 176.300 -0.044 0.000 0.972 64 D CA 2.172 56.157 54.000 -0.026 0.000 0.835 64 D CB -0.797 39.992 40.800 -0.019 0.000 0.966 64 D HN 0.088 8.378 8.370 -0.009 0.075 0.476 65 V N 1.266 121.151 119.914 -0.050 0.000 2.591 65 V HA -0.265 3.751 4.120 -0.172 0.000 0.249 65 V C 1.416 177.477 176.094 -0.055 0.000 1.053 65 V CA 2.901 65.132 62.300 -0.115 0.000 1.068 65 V CB -0.381 31.332 31.823 -0.182 0.000 0.689 65 V HN -0.345 7.733 8.190 -0.027 0.096 0.462 66 A N -1.063 121.774 122.820 0.029 0.000 1.933 66 A HA -0.314 3.931 4.320 -0.125 0.000 0.218 66 A C 2.039 179.558 177.584 -0.109 0.000 1.175 66 A CA 3.254 55.272 52.037 -0.031 0.000 0.628 66 A CB -1.035 17.991 19.000 0.042 0.000 0.814 66 A HN -0.380 7.799 8.150 0.047 0.000 0.444 67 S N -2.534 113.124 115.700 -0.070 0.000 2.423 67 S HA -0.248 4.180 4.470 -0.070 0.000 0.231 67 S C 1.282 175.835 174.600 -0.078 0.000 1.014 67 S CA 2.623 60.782 58.200 -0.068 0.000 0.965 67 S CB -0.029 63.143 63.200 -0.048 0.000 0.785 67 S HN -0.423 7.849 8.310 -0.047 0.010 0.495 68 E N 2.443 122.589 120.200 -0.090 0.000 2.017 68 E HA -0.243 4.075 4.350 -0.053 0.000 0.193 68 E C 1.031 177.582 176.600 -0.083 0.000 0.997 68 E CA 2.330 58.683 56.400 -0.080 0.000 0.804 68 E CB -0.227 29.411 29.700 -0.104 0.000 0.757 68 E HN -0.730 7.432 8.360 -0.097 0.140 0.448 69 A N -2.598 120.138 122.820 -0.140 0.000 2.238 69 A HA -0.028 4.251 4.320 -0.067 0.000 0.208 69 A C -0.705 176.779 177.584 -0.168 0.000 1.177 69 A CA 0.083 52.031 52.037 -0.150 0.000 0.804 69 A CB 0.352 19.192 19.000 -0.267 0.000 0.823 69 A HN -0.695 7.342 8.150 -0.187 0.000 0.482 70 E N -3.489 116.622 120.200 -0.149 0.000 2.291 70 E HA -0.385 3.921 4.350 -0.101 -0.017 0.181 70 E C -1.483 175.026 176.600 -0.153 0.000 1.480 70 E CA 0.331 56.659 56.400 -0.119 0.000 0.674 70 E CB -2.152 27.501 29.700 -0.078 0.000 1.108 70 E HN -0.431 7.713 8.360 -0.139 0.133 0.357 71 V N -0.753 119.037 119.914 -0.206 0.000 2.372 71 V HA -0.115 3.872 4.120 -0.222 0.000 0.261 71 V C -0.093 175.936 176.094 -0.108 0.000 1.055 71 V CA 0.266 62.435 62.300 -0.219 0.000 0.930 71 V CB -0.998 30.619 31.823 -0.344 0.000 1.031 71 V HN -0.258 7.804 8.190 -0.213 0.000 0.479 72 K N 6.430 126.784 120.400 -0.076 0.000 2.498 72 K HA 0.094 4.403 4.320 -0.018 0.000 0.207 72 K C -0.935 175.657 176.600 -0.014 0.000 1.033 72 K CA -0.266 56.002 56.287 -0.031 0.000 1.138 72 K CB 0.444 32.928 32.500 -0.026 0.000 0.860 72 K HN 0.341 8.539 8.250 -0.087 0.000 0.490 73 A N -0.963 121.840 122.820 -0.028 0.000 2.667 73 A HA 0.258 4.584 4.320 0.010 0.000 0.291 73 A C -2.215 175.350 177.584 -0.032 0.000 1.123 73 A CA -0.251 51.779 52.037 -0.012 0.000 0.832 73 A CB 1.230 20.227 19.000 -0.006 0.000 1.396 73 A HN -0.316 7.722 8.150 -0.059 0.077 0.401 74 T N -0.012 114.532 114.554 -0.017 0.000 2.928 74 T HA 0.514 4.810 4.350 -0.090 0.000 0.284 74 T C -1.575 173.095 174.700 -0.050 0.000 1.008 74 T CA -3.704 58.365 62.100 -0.051 0.000 1.057 74 T CB 0.584 69.437 68.868 -0.026 0.000 1.018 74 T HN -0.396 7.852 8.240 0.012 0.000 0.493 75 P HA 0.484 4.973 4.420 -0.190 -0.183 0.276 75 P C -1.084 176.059 177.300 -0.262 0.000 1.252 75 P CA -0.769 62.221 63.100 -0.183 0.000 0.802 75 P CB 1.273 32.874 31.700 -0.165 0.000 1.035 76 T N -0.101 114.147 114.554 -0.510 0.000 2.923 76 T HA 0.326 4.455 4.350 -0.367 0.000 0.311 76 T C -1.707 172.505 174.700 -0.815 0.000 1.183 76 T CA 0.432 62.236 62.100 -0.494 0.000 1.020 76 T CB 3.919 72.607 68.868 -0.300 0.000 1.165 76 T HN -0.040 7.854 8.240 -0.576 0.000 0.482 77 F N 2.585 122.284 119.950 -0.419 0.000 2.532 77 F HA 0.805 5.486 4.527 -0.103 -0.216 0.321 77 F C -1.318 174.398 175.800 -0.140 0.000 1.089 77 F CA -1.876 55.956 58.000 -0.280 0.000 0.926 77 F CB 3.999 42.782 39.000 -0.362 0.000 1.168 77 F HN 0.284 8.276 8.300 -0.514 0.000 0.459 78 Q N -0.880 119.033 119.800 0.188 0.000 2.375 78 Q HA 0.364 4.824 4.340 0.199 0.000 0.271 78 Q C -1.509 174.523 176.000 0.053 0.000 1.074 78 Q CA -1.230 54.672 55.803 0.166 0.000 0.808 78 Q CB 4.564 33.434 28.738 0.221 0.000 1.327 78 Q HN 0.116 8.519 8.270 0.222 0.000 0.441 79 F N 0.960 120.846 119.950 -0.107 0.000 2.332 79 F HA 0.184 4.772 4.527 0.101 0.000 0.368 79 F C -1.497 174.161 175.800 -0.237 0.000 1.110 79 F CA -0.759 57.215 58.000 -0.044 0.000 1.087 79 F CB 0.740 39.741 39.000 0.000 0.000 1.235 79 F HN 0.894 9.273 8.300 0.293 0.097 0.470 80 F N 3.569 123.628 119.950 0.181 0.000 2.470 80 F HA 0.393 5.150 4.527 0.158 -0.135 0.329 80 F C -1.371 174.477 175.800 0.080 0.000 1.072 80 F CA -1.292 56.789 58.000 0.135 0.000 0.989 80 F CB 4.187 43.255 39.000 0.112 0.000 1.193 80 F HN 0.728 9.095 8.300 0.279 0.101 0.481 81 K N -1.067 119.493 120.400 0.267 0.000 2.550 81 K HA 0.360 4.748 4.320 0.114 0.000 0.252 81 K C -0.230 176.439 176.600 0.115 0.000 0.943 81 K CA -0.558 55.815 56.287 0.143 0.000 0.806 81 K CB 3.303 35.868 32.500 0.108 0.000 1.289 81 K HN 0.194 8.598 8.250 0.320 0.038 0.435 82 K N 4.432 124.872 120.400 0.066 0.000 3.104 82 K HA -0.369 3.963 4.320 0.021 0.000 0.285 82 K C -0.233 176.399 176.600 0.053 0.000 1.136 82 K CA 1.382 57.695 56.287 0.044 0.000 0.842 82 K CB -1.297 31.229 32.500 0.044 0.000 1.217 82 K HN 1.130 9.409 8.250 0.049 0.000 0.467 83 G N -5.466 103.379 108.800 0.075 0.000 2.149 83 G HA2 -0.415 3.555 3.960 0.017 0.000 0.235 83 G HA3 -0.415 3.559 3.960 0.023 0.000 0.235 83 G C -1.084 173.928 174.900 0.187 0.000 1.018 83 G CA -0.134 45.009 45.100 0.072 0.000 0.728 83 G HN 0.223 8.505 8.290 0.093 0.064 0.508 84 Q N -0.899 119.057 119.800 0.260 0.000 2.304 84 Q HA 0.121 4.615 4.340 0.257 0.000 0.270 84 Q C -1.135 175.023 176.000 0.262 0.000 1.035 84 Q CA -1.525 54.425 55.803 0.246 0.000 0.781 84 Q CB 3.488 32.306 28.738 0.134 0.000 1.261 84 Q HN -0.015 8.344 8.270 0.249 0.060 0.444 85 K N 7.135 127.663 120.400 0.215 0.000 2.416 85 K HA -0.183 3.984 4.320 -0.498 -0.146 0.283 85 K C 0.011 176.575 176.600 -0.059 0.000 1.037 85 K CA 1.154 57.354 56.287 -0.146 0.000 0.995 85 K CB -0.015 32.381 32.500 -0.174 0.000 0.938 85 K HN 0.552 8.973 8.250 0.285 0.000 0.475 86 V N 1.498 121.372 119.914 -0.067 0.000 3.502 86 V HA 0.443 4.556 4.120 -0.012 0.000 0.288 86 V C -0.641 175.428 176.094 -0.040 0.000 1.461 86 V CA -1.370 60.920 62.300 -0.017 0.000 1.029 86 V CB 1.444 33.280 31.823 0.023 0.000 0.843 86 V HN 0.497 8.618 8.190 -0.115 0.000 0.438 87 G N 0.427 109.204 108.800 -0.037 0.000 2.579 87 G HA2 0.161 4.081 3.960 -0.067 0.000 0.292 87 G HA3 0.161 4.003 3.960 -0.197 0.000 0.292 87 G C -3.216 171.735 174.900 0.086 0.000 1.484 87 G CA 0.449 45.513 45.100 -0.061 0.000 0.813 87 G HN -0.815 7.440 8.290 -0.057 0.000 0.515 88 E N -1.595 118.681 120.200 0.128 0.000 2.392 88 E HA 0.586 5.306 4.350 0.444 -0.103 0.281 88 E C -1.797 174.990 176.600 0.312 0.000 1.088 88 E CA -0.897 55.648 56.400 0.242 0.000 0.850 88 E CB 3.190 32.924 29.700 0.056 0.000 1.267 88 E HN 0.071 8.468 8.360 0.062 0.000 0.438 89 F N -2.798 117.260 119.950 0.180 0.000 2.769 89 F HA 0.340 4.912 4.527 0.074 0.000 0.313 89 F C -3.005 172.900 175.800 0.176 0.000 1.146 89 F CA -0.978 57.103 58.000 0.135 0.000 0.934 89 F CB 2.090 41.162 39.000 0.120 0.000 1.283 89 F HN 0.171 8.455 8.300 -0.027 0.000 0.443 90 S N 1.286 117.123 115.700 0.229 0.000 2.513 90 S HA 0.325 4.746 4.470 -0.081 0.000 0.299 90 S C -0.712 174.077 174.600 0.314 0.000 1.087 90 S CA -1.574 56.687 58.200 0.102 0.000 1.012 90 S CB 1.652 64.872 63.200 0.032 0.000 1.044 90 S HN 0.279 8.804 8.310 0.359 0.000 0.485 91 G N 2.302 111.276 108.800 0.291 0.000 2.351 91 G HA2 -0.103 3.966 3.960 0.181 0.000 0.296 91 G HA3 -0.103 4.059 3.960 0.336 0.000 0.296 91 G C -1.312 173.772 174.900 0.306 0.000 1.685 91 G CA 0.776 46.049 45.100 0.289 0.000 0.936 91 G HN -0.310 8.102 8.290 0.204 0.000 0.714 92 A N 3.156 126.086 122.820 0.184 0.000 2.543 92 A HA 0.020 4.467 4.320 0.213 0.000 0.258 92 A C -0.299 177.354 177.584 0.115 0.000 1.391 92 A CA -0.426 51.703 52.037 0.153 0.000 1.066 92 A CB -1.111 17.932 19.000 0.071 0.000 0.972 92 A HN 0.344 8.573 8.150 0.132 0.000 0.560 93 N N 0.482 119.281 118.700 0.164 0.000 3.083 93 N HA 0.078 4.817 4.740 -0.002 0.000 0.260 93 N C 0.335 175.859 175.510 0.024 0.000 1.163 93 N CA -1.201 51.883 53.050 0.056 0.000 1.060 93 N CB -0.698 37.809 38.487 0.034 0.000 1.345 93 N HN -0.346 8.075 8.380 0.282 0.127 0.515 94 K N 3.024 123.392 120.400 -0.054 0.000 2.211 94 K HA -0.386 3.889 4.320 -0.074 0.000 0.204 94 K C 1.209 177.751 176.600 -0.097 0.000 1.047 94 K CA 2.995 59.214 56.287 -0.113 0.000 0.935 94 K CB -0.498 31.800 32.500 -0.336 0.000 0.728 94 K HN -0.505 7.692 8.250 -0.088 0.000 0.452 95 E N -0.589 119.548 120.200 -0.104 0.000 2.204 95 E HA -0.220 4.115 4.350 -0.025 0.000 0.194 95 E C 2.346 178.913 176.600 -0.056 0.000 0.989 95 E CA 2.312 58.678 56.400 -0.057 0.000 0.824 95 E CB -0.621 29.046 29.700 -0.056 0.000 0.756 95 E HN -0.150 8.148 8.360 -0.126 -0.014 0.477 96 K N 0.391 120.739 120.400 -0.086 0.000 2.147 96 K HA -0.243 3.988 4.320 -0.148 0.000 0.205 96 K C 1.618 178.137 176.600 -0.135 0.000 1.049 96 K CA 2.760 58.951 56.287 -0.160 0.000 0.936 96 K CB -0.200 32.130 32.500 -0.284 0.000 0.722 96 K HN 0.140 8.442 8.250 -0.075 -0.097 0.446 97 L N -2.430 118.762 121.223 -0.053 0.000 2.129 97 L HA -0.452 3.986 4.340 0.164 0.000 0.212 97 L C 1.525 178.427 176.870 0.053 0.000 1.087 97 L CA 2.832 57.699 54.840 0.045 0.000 0.757 97 L CB -0.470 41.578 42.059 -0.018 0.000 0.896 97 L HN -0.570 7.506 8.230 -0.054 0.121 0.434 98 E N -0.382 119.831 120.200 0.021 0.000 2.007 98 E HA -0.440 3.936 4.350 0.044 0.000 0.194 98 E C 1.712 178.315 176.600 0.005 0.000 0.999 98 E CA 3.273 59.693 56.400 0.032 0.000 0.811 98 E CB -0.293 29.435 29.700 0.045 0.000 0.762 98 E HN -0.558 7.686 8.360 0.005 0.119 0.450 99 A N -2.597 120.206 122.820 -0.028 0.000 2.024 99 A HA -0.187 4.113 4.320 -0.032 0.000 0.220 99 A C 1.710 179.250 177.584 -0.074 0.000 1.164 99 A CA 2.626 54.632 52.037 -0.052 0.000 0.643 99 A CB -0.688 18.264 19.000 -0.080 0.000 0.806 99 A HN -0.260 7.868 8.150 -0.036 0.000 0.451 100 T N -1.200 113.309 114.554 -0.074 0.000 2.770 100 T HA -0.177 4.052 4.350 -0.201 0.000 0.263 100 T C 2.033 176.740 174.700 0.012 0.000 1.039 100 T CA 3.207 65.252 62.100 -0.093 0.000 1.142 100 T CB 0.481 69.351 68.868 0.003 0.000 0.868 100 T HN -0.349 7.739 8.240 -0.064 0.113 0.435 101 I N 2.184 122.839 120.570 0.142 0.000 2.264 101 I HA -0.537 3.856 4.170 0.372 0.000 0.248 101 I C 0.738 176.869 176.117 0.024 0.000 1.111 101 I CA 3.936 65.323 61.300 0.145 0.000 1.382 101 I CB -0.247 37.732 38.000 -0.034 0.000 1.060 101 I HN 0.367 8.545 8.210 0.126 0.108 0.418 102 N N -2.860 115.834 118.700 -0.009 0.000 2.521 102 N HA -0.136 4.602 4.740 -0.004 0.000 0.188 102 N C 0.439 175.931 175.510 -0.031 0.000 1.146 102 N CA 1.430 54.473 53.050 -0.012 0.000 0.893 102 N CB 0.148 38.633 38.487 -0.004 0.000 0.975 102 N HN -0.583 7.778 8.380 -0.009 0.014 0.451 103 E N -0.667 119.497 120.200 -0.061 0.000 2.030 103 E HA -0.121 4.178 4.350 -0.085 0.000 0.189 103 E C 0.731 177.282 176.600 -0.081 0.000 0.974 103 E CA 2.340 58.678 56.400 -0.103 0.000 0.807 103 E CB 0.569 30.148 29.700 -0.201 0.000 0.771 103 E HN -0.103 7.979 8.360 -0.056 0.244 0.451 104 L N -0.466 120.715 121.223 -0.070 0.000 2.872 104 L HA 0.172 4.496 4.340 -0.027 0.000 0.245 104 L C 0.004 176.893 176.870 0.031 0.000 1.211 104 L CA -0.740 54.091 54.840 -0.016 0.000 1.013 104 L CB -0.278 41.785 42.059 0.005 0.000 1.326 104 L HN -0.664 7.517 8.230 -0.081 0.000 0.525 105 V N 0.000 119.926 119.914 0.021 0.000 2.409 105 V HA 0.000 4.138 4.120 0.031 0.000 0.244 105 V CA 0.000 62.315 62.300 0.025 0.000 1.235 105 V CB 0.000 31.833 31.823 0.017 0.000 1.184 105 V HN 0.000 8.109 8.190 0.003 0.083 0.556