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 1c75_1_A DATA FIRST_RESID 22 DATA SEQUENCE VDAEAVVQQK CISCHGGDLT GASAPAIDKA GANYSEEEIL DIILNGQGGM DATA SEQUENCE PGGIAKGAEA EAVAAWLAEK K 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 22 V HA 0.000 4.092 4.120 -0.047 0.000 0.000 22 V C 0.000 176.050 176.094 -0.074 0.000 0.000 22 V CA 0.000 62.271 62.300 -0.048 0.000 0.000 22 V CB 0.000 31.795 31.823 -0.046 0.000 0.000 23 D N 6.483 126.826 120.400 -0.095 0.000 2.483 23 D HA 0.253 4.891 4.640 -0.003 0.000 0.220 23 D C -0.463 175.699 176.300 -0.231 0.000 1.173 23 D CA -0.866 53.052 54.000 -0.137 0.000 0.964 23 D CB 0.038 40.771 40.800 -0.113 0.000 1.046 23 D HN 0.171 nan 8.370 nan 0.000 0.517 24 A N 4.837 127.465 122.820 -0.320 0.000 1.851 24 A HA -0.328 3.802 4.320 -0.318 0.000 0.216 24 A C 0.826 177.947 177.584 -0.771 0.000 1.195 24 A CA 2.454 54.205 52.037 -0.477 0.000 0.622 24 A CB 0.331 19.035 19.000 -0.494 0.000 0.831 24 A HN 0.143 8.128 8.150 -0.275 0.000 0.444 25 E N -0.545 118.956 120.200 -1.165 0.000 2.130 25 E HA -0.480 2.596 4.350 -2.122 0.000 0.196 25 E C 2.297 178.571 176.600 -0.544 0.000 0.998 25 E CA 2.675 58.323 56.400 -1.253 0.000 0.806 25 E CB -0.101 29.238 29.700 -0.601 0.000 0.738 25 E HN 0.332 8.060 8.360 -1.053 0.000 0.459 26 A N 0.626 123.227 122.820 -0.365 0.000 1.872 26 A HA -0.092 4.226 4.320 -0.003 0.000 0.214 26 A C 2.391 179.869 177.584 -0.176 0.000 1.187 26 A CA 1.599 53.513 52.037 -0.206 0.000 0.614 26 A CB -1.543 17.370 19.000 -0.145 0.000 0.826 26 A HN 0.374 nan 8.150 nan 0.000 0.442 27 V N 1.303 121.112 119.914 -0.176 0.000 2.311 27 V HA -0.458 3.606 4.120 -0.094 0.000 0.256 27 V C 1.895 177.922 176.094 -0.110 0.000 1.077 27 V CA 1.187 63.411 62.300 -0.127 0.000 1.067 27 V CB -0.318 31.432 31.823 -0.122 0.000 0.659 27 V HN -0.054 nan 8.190 nan 0.000 0.451 28 V N -0.032 119.783 119.914 -0.165 0.000 2.343 28 V HA -0.406 3.691 4.120 -0.038 0.000 0.247 28 V C 2.588 178.658 176.094 -0.039 0.000 1.051 28 V CA 2.975 65.223 62.300 -0.087 0.000 1.036 28 V CB -0.516 31.242 31.823 -0.109 0.000 0.654 28 V HN -0.225 7.790 8.190 -0.259 0.020 0.451 29 Q N -2.873 116.889 119.800 -0.064 0.000 2.170 29 Q HA -0.268 4.072 4.340 0.001 0.000 0.203 29 Q C 2.512 178.500 176.000 -0.019 0.000 0.976 29 Q CA 2.553 58.341 55.803 -0.026 0.000 0.858 29 Q CB -0.661 28.056 28.738 -0.036 0.000 0.907 29 Q HN -0.196 8.007 8.270 -0.113 0.000 0.433 30 Q N -2.267 117.513 119.800 -0.033 0.000 2.083 30 Q HA -0.129 4.199 4.340 -0.019 0.000 0.198 30 Q C 1.516 177.509 176.000 -0.011 0.000 0.969 30 Q CA 2.413 58.202 55.803 -0.024 0.000 0.838 30 Q CB 0.629 29.348 28.738 -0.032 0.000 0.900 30 Q HN -0.454 7.678 8.270 -0.051 0.107 0.436 31 K N -4.710 115.685 120.400 -0.008 0.000 2.412 31 K HA 0.156 4.478 4.320 0.002 0.000 0.202 31 K C 0.261 176.879 176.600 0.030 0.000 1.102 31 K CA 1.041 57.331 56.287 0.004 0.000 1.027 31 K CB 1.727 34.225 32.500 -0.003 0.000 0.931 31 K HN -0.206 8.035 8.250 -0.014 0.000 0.557 32 C N -2.749 116.582 119.300 0.051 0.000 3.270 32 C HA 0.199 4.738 4.460 0.132 0.000 0.369 32 C C 1.300 176.372 174.990 0.137 0.000 1.326 32 C CA 0.019 59.109 59.018 0.120 0.000 1.846 32 C CB 1.994 29.814 27.740 0.134 0.000 2.534 32 C HN -0.244 8.009 8.230 0.037 0.000 0.649 33 I N -1.413 119.208 120.570 0.084 0.000 2.928 33 I HA -0.174 4.066 4.170 0.117 0.000 0.266 33 I C 1.044 177.184 176.117 0.039 0.000 1.234 33 I CA 2.860 64.207 61.300 0.078 0.000 1.483 33 I CB -0.618 37.416 38.000 0.057 0.000 1.097 33 I HN -0.745 7.500 8.210 0.060 0.000 0.455 34 S N 1.220 116.929 115.700 0.015 0.000 2.399 34 S HA -0.273 4.194 4.470 -0.005 0.000 0.231 34 S C 0.917 175.491 174.600 -0.042 0.000 1.022 34 S CA 2.756 60.950 58.200 -0.010 0.000 0.983 34 S CB -0.402 62.789 63.200 -0.014 0.000 0.803 34 S HN 0.007 8.293 8.310 0.020 0.036 0.480 35 C N -0.567 118.680 119.300 -0.087 0.000 2.535 35 C HA 0.478 4.845 4.460 -0.155 0.000 0.310 35 C C 1.089 175.926 174.990 -0.256 0.000 1.344 35 C CA 0.031 58.921 59.018 -0.214 0.000 1.831 35 C CB 1.195 28.723 27.740 -0.355 0.000 2.284 35 C HN -0.696 7.476 8.230 -0.063 0.020 0.523 36 H N -1.857 117.221 119.070 0.013 0.000 2.551 36 H HA 0.205 4.770 4.556 0.016 0.000 0.271 36 H C -0.026 175.316 175.328 0.023 0.000 0.984 36 H CA 0.285 56.343 56.048 0.018 0.000 1.164 36 H CB 0.876 30.651 29.762 0.023 0.000 1.437 36 H HN -0.384 7.901 8.280 0.009 0.000 0.550 37 G N -1.352 107.508 108.800 0.099 0.000 2.692 37 G HA2 -0.250 3.739 3.960 0.048 0.000 0.686 37 G HA3 -0.250 3.753 3.960 0.072 0.000 0.686 37 G C 0.572 175.517 174.900 0.076 0.000 1.243 37 G CA -0.447 44.696 45.100 0.071 0.000 0.782 37 G HN -0.540 7.742 8.290 0.071 0.050 0.625 38 G N -1.198 107.634 108.800 0.054 0.000 2.432 38 G HA2 -0.276 3.716 3.960 0.053 0.000 0.219 38 G HA3 -0.276 3.710 3.960 0.042 0.000 0.219 38 G C -0.240 174.699 174.900 0.064 0.000 1.135 38 G CA 1.736 46.867 45.100 0.052 0.000 0.767 38 G HN 0.542 8.859 8.290 0.044 0.000 0.550 39 D N -2.137 118.300 120.400 0.062 0.000 2.368 39 D HA -0.175 4.510 4.640 0.075 0.000 0.218 39 D C -0.284 176.058 176.300 0.071 0.000 1.112 39 D CA -1.364 52.675 54.000 0.065 0.000 0.834 39 D CB -0.712 40.117 40.800 0.047 0.000 0.953 39 D HN -0.109 8.274 8.370 0.056 0.020 0.505 40 L N -6.284 114.990 121.223 0.085 0.000 4.759 40 L HA -0.403 4.191 4.340 0.114 -0.186 0.419 40 L C 0.333 177.243 176.870 0.067 0.000 1.093 40 L CA 0.962 55.854 54.840 0.086 0.000 1.037 40 L CB -2.624 39.480 42.059 0.075 0.000 2.095 40 L HN -0.199 7.884 8.230 0.089 0.201 0.739 41 T N -5.779 108.812 114.554 0.061 0.000 3.169 41 T HA 0.060 4.436 4.350 0.043 0.000 0.250 41 T C 0.683 175.420 174.700 0.063 0.000 1.111 41 T CA -0.145 61.985 62.100 0.050 0.000 1.010 41 T CB 0.324 69.213 68.868 0.036 0.000 0.984 41 T HN -0.658 7.799 8.240 0.061 -0.180 0.537 42 G N 0.074 108.928 108.800 0.090 0.000 2.674 42 G HA2 -0.273 3.902 3.960 0.142 0.000 0.686 42 G HA3 -0.273 3.736 3.960 0.082 0.000 0.686 42 G C -2.172 172.763 174.900 0.057 0.000 1.195 42 G CA -0.332 44.825 45.100 0.096 0.000 0.776 42 G HN -0.527 7.746 8.290 0.103 0.079 0.654 43 A N 3.506 126.346 122.820 0.033 0.000 2.363 43 A HA 0.551 4.879 4.320 0.013 0.000 0.180 43 A C -0.744 176.832 177.584 -0.014 0.000 1.219 43 A CA 0.343 52.384 52.037 0.007 0.000 1.864 43 A CB 0.915 19.916 19.000 0.003 0.000 2.313 43 A HN 0.089 8.258 8.150 0.032 0.000 0.894 44 S N 0.574 116.250 115.700 -0.040 0.000 2.399 44 S HA -0.174 4.279 4.470 -0.029 0.000 0.231 44 S C 0.754 175.319 174.600 -0.058 0.000 1.022 44 S CA 1.918 60.090 58.200 -0.046 0.000 0.983 44 S CB 0.500 63.665 63.200 -0.058 0.000 0.803 44 S HN 0.277 8.559 8.310 -0.046 0.000 0.480 45 A N 2.426 125.182 122.820 -0.106 0.000 2.288 45 A HA 0.528 4.811 4.320 -0.061 0.000 0.328 45 A C -2.829 174.772 177.584 0.028 0.000 1.123 45 A CA -2.283 49.688 52.037 -0.110 0.000 0.861 45 A CB -0.247 18.530 19.000 -0.373 0.000 1.272 45 A HN -0.487 7.559 8.150 -0.135 0.022 0.490 46 P HA -0.007 4.474 4.420 0.102 0.000 0.272 46 P C -0.930 176.504 177.300 0.223 0.000 1.240 46 P CA 0.073 63.262 63.100 0.148 0.000 0.791 46 P CB 0.820 32.597 31.700 0.129 0.000 0.978 47 A N -0.806 122.090 122.820 0.127 0.000 2.483 47 A HA -0.037 4.536 4.320 0.110 -0.187 0.238 47 A C 0.364 177.965 177.584 0.030 0.000 1.070 47 A CA 0.807 52.899 52.037 0.091 0.000 0.770 47 A CB 0.454 19.487 19.000 0.055 0.000 1.008 47 A HN 0.220 8.429 8.150 0.098 0.000 0.497 48 I N -6.171 114.372 120.570 -0.044 0.000 4.225 48 I HA 0.421 4.538 4.170 -0.088 0.000 0.327 48 I C 0.552 176.628 176.117 -0.070 0.000 1.422 48 I CA -0.517 60.711 61.300 -0.120 0.000 1.150 48 I CB 1.505 39.306 38.000 -0.331 0.000 1.192 48 I HN 0.350 8.552 8.210 -0.014 0.000 0.440 49 D N 2.901 123.280 120.400 -0.034 0.000 2.310 49 D HA -0.263 4.341 4.640 -0.061 0.000 0.212 49 D C -0.024 176.231 176.300 -0.075 0.000 0.965 49 D CA 2.514 56.485 54.000 -0.048 0.000 0.879 49 D CB -0.463 40.325 40.800 -0.020 0.000 0.921 49 D HN -0.260 8.102 8.370 -0.014 0.000 0.510 50 K N -3.157 117.215 120.400 -0.046 0.000 2.646 50 K HA 0.303 4.692 4.320 -0.070 -0.111 0.206 50 K C -0.044 176.551 176.600 -0.009 0.000 1.069 50 K CA -1.401 54.861 56.287 -0.042 0.000 1.067 50 K CB -0.669 31.816 32.500 -0.025 0.000 0.807 50 K HN -0.341 7.844 8.250 -0.027 0.048 0.482 51 A N 1.319 124.136 122.820 -0.006 0.000 1.978 51 A HA -0.244 4.175 4.320 0.164 0.000 0.220 51 A C 1.049 178.707 177.584 0.124 0.000 1.170 51 A CA 3.047 55.135 52.037 0.085 0.000 0.636 51 A CB -0.489 18.510 19.000 -0.002 0.000 0.810 51 A HN -0.276 7.847 8.150 -0.044 0.000 0.448 52 G N -3.856 104.959 108.800 0.024 0.000 2.509 52 G HA2 -0.243 3.893 3.960 0.052 0.000 0.218 52 G HA3 -0.243 3.820 3.960 -0.020 -0.115 0.218 52 G C -0.042 174.863 174.900 0.008 0.000 1.124 52 G CA 0.698 45.809 45.100 0.018 0.000 0.776 52 G HN -0.329 7.924 8.290 -0.025 0.022 0.547 53 A N -1.829 120.990 122.820 -0.003 0.000 2.066 53 A HA -0.115 4.188 4.320 -0.030 0.000 0.218 53 A C 0.418 177.973 177.584 -0.049 0.000 1.157 53 A CA 1.388 53.410 52.037 -0.025 0.000 0.670 53 A CB 0.240 19.223 19.000 -0.027 0.000 0.804 53 A HN -0.392 7.613 8.150 -0.000 0.145 0.453 54 N N -4.690 113.981 118.700 -0.049 0.000 2.273 54 N HA 0.110 4.710 4.740 -0.233 0.000 0.192 54 N C -0.549 174.664 175.510 -0.496 0.000 1.132 54 N CA 0.723 53.626 53.050 -0.247 0.000 0.887 54 N CB 2.797 41.138 38.487 -0.244 0.000 1.048 54 N HN -0.476 7.756 8.380 0.028 0.165 0.490 55 Y N -1.481 118.806 120.300 -0.022 0.000 2.524 55 Y HA 0.238 4.944 4.550 -0.012 -0.163 0.347 55 Y C -1.248 174.642 175.900 -0.017 0.000 1.005 55 Y CA -1.335 56.756 58.100 -0.016 0.000 1.025 55 Y CB 3.563 42.014 38.460 -0.016 0.000 1.275 55 Y HN -0.493 7.850 8.280 0.104 0.000 0.460 56 S N 1.352 117.130 115.700 0.131 0.000 2.614 56 S HA 0.096 4.600 4.470 0.056 0.000 0.265 56 S C 1.163 175.815 174.600 0.086 0.000 1.303 56 S CA -0.669 57.579 58.200 0.079 0.000 1.000 56 S CB 1.635 64.865 63.200 0.051 0.000 0.935 56 S HN 0.303 9.023 8.310 0.127 -0.334 0.551 57 E N 2.353 122.585 120.200 0.052 0.000 2.085 57 E HA -0.402 3.974 4.350 0.045 0.000 0.194 57 E C 2.194 178.819 176.600 0.041 0.000 0.994 57 E CA 3.745 60.171 56.400 0.044 0.000 0.801 57 E CB -0.212 29.509 29.700 0.034 0.000 0.743 57 E HN 0.704 9.090 8.360 0.042 0.000 0.453 58 E N -1.219 119.005 120.200 0.041 0.000 2.077 58 E HA -0.263 4.105 4.350 0.029 0.000 0.193 58 E C 2.248 178.873 176.600 0.042 0.000 0.989 58 E CA 2.716 59.137 56.400 0.036 0.000 0.800 58 E CB -0.637 29.082 29.700 0.031 0.000 0.746 58 E HN 0.229 8.613 8.360 0.040 0.000 0.452 59 E N -0.521 119.721 120.200 0.069 0.000 2.077 59 E HA -0.329 4.068 4.350 0.078 0.000 0.193 59 E C 2.617 179.236 176.600 0.032 0.000 0.989 59 E CA 3.068 59.524 56.400 0.093 0.000 0.800 59 E CB -0.046 29.781 29.700 0.213 0.000 0.746 59 E HN -0.610 7.796 8.360 0.077 0.000 0.452 60 I N -0.465 120.113 120.570 0.013 0.000 2.226 60 I HA -0.447 3.633 4.170 -0.149 0.000 0.245 60 I C 1.870 177.966 176.117 -0.034 0.000 1.100 60 I CA 3.828 65.091 61.300 -0.061 0.000 1.374 60 I CB -0.117 37.862 38.000 -0.035 0.000 1.057 60 I HN -0.263 7.978 8.210 0.052 0.000 0.413 61 L N 0.404 121.627 121.223 -0.001 0.000 2.012 61 L HA -0.443 3.898 4.340 0.003 0.000 0.210 61 L C 1.013 177.882 176.870 -0.002 0.000 1.073 61 L CA 3.607 58.450 54.840 0.003 0.000 0.748 61 L CB -0.566 41.501 42.059 0.014 0.000 0.891 61 L HN -0.114 8.123 8.230 0.011 0.000 0.431 62 D N -1.160 119.242 120.400 0.002 0.000 2.123 62 D HA -0.305 4.339 4.640 0.006 0.000 0.196 62 D C 2.395 178.690 176.300 -0.008 0.000 0.992 62 D CA 3.693 57.695 54.000 0.004 0.000 0.833 62 D CB 0.196 41.005 40.800 0.015 0.000 0.954 62 D HN -0.375 8.000 8.370 0.008 0.000 0.455 63 I N -0.515 120.037 120.570 -0.029 0.000 2.179 63 I HA -0.477 3.674 4.170 -0.031 0.000 0.242 63 I C 2.457 178.557 176.117 -0.028 0.000 1.088 63 I CA 3.944 65.217 61.300 -0.046 0.000 1.357 63 I CB 0.081 38.010 38.000 -0.119 0.000 1.051 63 I HN -0.484 7.704 8.210 -0.036 0.000 0.409 64 I N -0.639 119.914 120.570 -0.027 0.000 2.179 64 I HA -0.562 3.604 4.170 -0.006 0.000 0.242 64 I C 1.738 177.854 176.117 -0.003 0.000 1.088 64 I CA 4.239 65.532 61.300 -0.010 0.000 1.357 64 I CB -0.115 37.881 38.000 -0.007 0.000 1.051 64 I HN -0.449 7.741 8.210 -0.034 0.000 0.409 65 L N -2.821 118.400 121.223 -0.002 0.000 2.056 65 L HA -0.242 4.099 4.340 0.001 0.000 0.207 65 L C 2.748 179.619 176.870 0.002 0.000 1.078 65 L CA 2.671 57.512 54.840 0.001 0.000 0.749 65 L CB 0.080 42.141 42.059 0.002 0.000 0.901 65 L HN -0.132 8.096 8.230 -0.004 0.000 0.433 66 N N -5.247 113.454 118.700 0.001 0.000 2.197 66 N HA 0.092 4.834 4.740 0.004 0.000 0.201 66 N C 0.564 176.076 175.510 0.004 0.000 1.148 66 N CA -0.146 52.906 53.050 0.003 0.000 0.883 66 N CB 2.283 40.773 38.487 0.005 0.000 1.012 66 N HN -0.352 8.027 8.380 -0.001 0.000 0.507 67 G N 0.889 109.690 108.800 0.002 0.000 2.828 67 G HA2 -0.370 3.699 3.960 0.006 0.000 0.463 67 G HA3 -0.370 3.682 3.960 0.006 -0.088 0.463 67 G C -2.241 172.661 174.900 0.004 0.000 1.394 67 G CA -0.083 45.020 45.100 0.005 0.000 0.862 67 G HN -0.189 8.016 8.290 -0.000 0.085 0.540 68 Q N -0.713 119.092 119.800 0.009 0.000 2.507 68 Q HA 0.080 4.430 4.340 0.017 0.000 0.248 68 Q C -0.027 175.985 176.000 0.020 0.000 0.941 68 Q CA -0.375 55.437 55.803 0.014 0.000 1.003 68 Q CB 2.251 30.994 28.738 0.009 0.000 1.517 68 Q HN -0.113 8.163 8.270 0.010 0.000 0.443 69 G N 6.960 115.773 108.800 0.022 0.000 2.622 69 G HA2 -0.390 3.582 3.960 0.021 0.000 0.307 69 G HA3 -0.390 3.586 3.960 0.027 0.000 0.307 69 G C -0.324 174.585 174.900 0.015 0.000 1.226 69 G CA 0.609 45.723 45.100 0.022 0.000 0.997 69 G HN 0.246 8.549 8.290 0.022 0.000 0.551 70 G N 0.381 109.189 108.800 0.014 0.000 2.598 70 G HA2 -0.157 3.805 3.960 0.003 0.000 0.215 70 G HA3 -0.157 3.805 3.960 0.003 0.000 0.215 70 G C -0.391 174.509 174.900 0.000 0.000 1.131 70 G CA -0.238 44.865 45.100 0.005 0.000 0.785 70 G HN 0.112 8.413 8.290 0.018 0.000 0.539 71 M N 2.865 122.471 119.600 0.009 0.000 2.180 71 M HA 0.310 4.790 4.480 -0.001 0.000 0.358 71 M C -2.156 174.149 176.300 0.008 0.000 1.233 71 M CA -2.244 53.062 55.300 0.011 0.000 1.114 71 M CB 1.140 33.761 32.600 0.035 0.000 1.594 71 M HN -0.497 7.747 8.290 0.016 0.056 0.467 72 P HA 0.148 4.569 4.420 0.003 0.000 0.274 72 P C -0.964 176.340 177.300 0.006 0.000 1.237 72 P CA -0.568 62.534 63.100 0.003 0.000 0.793 72 P CB 0.920 32.619 31.700 -0.001 0.000 0.977 73 G N -2.194 106.609 108.800 0.004 0.000 2.562 73 G HA2 -0.034 3.958 3.960 0.005 0.000 0.275 73 G HA3 -0.034 3.895 3.960 0.004 0.033 0.275 73 G C -0.655 174.247 174.900 0.003 0.000 1.196 73 G CA -1.284 43.819 45.100 0.004 0.000 0.908 73 G HN -0.058 8.234 8.290 0.004 0.000 0.524 74 G N 0.061 108.863 108.800 0.003 0.000 2.176 74 G HA2 -0.366 3.595 3.960 0.001 0.000 0.253 74 G HA3 -0.366 3.595 3.960 0.001 0.000 0.253 74 G C 0.442 175.343 174.900 0.001 0.000 0.979 74 G CA 0.641 45.742 45.100 0.001 0.000 0.641 74 G HN -0.238 7.945 8.290 0.003 0.108 0.530 75 I N -0.219 120.353 120.570 0.004 0.000 2.394 75 I HA -0.302 3.869 4.170 0.002 0.000 0.251 75 I C -0.393 175.725 176.117 0.001 0.000 1.136 75 I CA 1.633 62.936 61.300 0.004 0.000 1.425 75 I CB 0.359 38.367 38.000 0.012 0.000 1.079 75 I HN -0.185 7.980 8.210 0.006 0.048 0.425 76 A N -4.269 118.551 122.820 0.000 0.000 2.515 76 A HA 0.308 4.624 4.320 -0.006 0.000 0.296 76 A C -2.431 175.151 177.584 -0.003 0.000 1.094 76 A CA -0.982 51.052 52.037 -0.004 0.000 0.718 76 A CB 3.160 22.156 19.000 -0.007 0.000 1.307 76 A HN -0.546 7.606 8.150 0.002 0.000 0.408 77 K N 0.494 120.891 120.400 -0.005 0.000 2.482 77 K HA 0.363 4.682 4.320 -0.001 0.000 0.257 77 K C 0.549 177.147 176.600 -0.003 0.000 0.969 77 K CA -1.516 54.770 56.287 -0.003 0.000 0.842 77 K CB 3.637 36.135 32.500 -0.003 0.000 1.359 77 K HN 0.306 8.551 8.250 -0.007 0.000 0.441 78 G N 1.306 110.105 108.800 -0.001 0.000 2.614 78 G HA2 -0.406 3.554 3.960 0.001 0.000 0.303 78 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.303 78 G C 0.488 175.388 174.900 -0.001 0.000 1.270 78 G CA 1.254 46.354 45.100 -0.001 0.000 0.988 78 G HN 0.325 8.615 8.290 -0.000 0.000 0.551 79 A N 1.765 124.584 122.820 -0.003 0.000 1.972 79 A HA -0.252 4.069 4.320 0.001 0.000 0.219 79 A C 2.208 179.788 177.584 -0.006 0.000 1.169 79 A CA 2.559 54.594 52.037 -0.003 0.000 0.635 79 A CB -0.211 18.787 19.000 -0.004 0.000 0.810 79 A HN 0.251 8.399 8.150 -0.003 0.000 0.446 80 E N -1.132 119.061 120.200 -0.012 0.000 2.051 80 E HA -0.345 3.988 4.350 -0.028 0.000 0.192 80 E C 1.842 178.434 176.600 -0.014 0.000 0.991 80 E CA 2.807 59.195 56.400 -0.021 0.000 0.799 80 E CB -0.185 29.500 29.700 -0.025 0.000 0.748 80 E HN -0.255 8.083 8.360 -0.012 0.015 0.449 81 A N -0.430 122.387 122.820 -0.006 0.000 1.908 81 A HA -0.431 3.890 4.320 0.001 0.000 0.218 81 A C 2.082 179.673 177.584 0.012 0.000 1.181 81 A CA 3.320 55.358 52.037 0.002 0.000 0.627 81 A CB -0.626 18.375 19.000 0.002 0.000 0.818 81 A HN -0.437 7.603 8.150 -0.006 0.106 0.445 82 E N -1.588 118.620 120.200 0.012 0.000 2.106 82 E HA -0.425 3.940 4.350 0.024 0.000 0.192 82 E C 2.351 178.971 176.600 0.034 0.000 0.984 82 E CA 3.000 59.413 56.400 0.022 0.000 0.806 82 E CB -0.091 29.619 29.700 0.017 0.000 0.750 82 E HN -0.278 8.087 8.360 0.007 0.000 0.458 83 A N -0.080 122.754 122.820 0.024 0.000 1.898 83 A HA -0.305 4.044 4.320 0.048 0.000 0.216 83 A C 1.865 179.489 177.584 0.067 0.000 1.181 83 A CA 3.305 55.362 52.037 0.033 0.000 0.620 83 A CB -0.599 18.398 19.000 -0.005 0.000 0.819 83 A HN -0.223 7.934 8.150 0.011 0.000 0.442 84 V N -1.038 118.902 119.914 0.044 0.000 2.343 84 V HA -0.476 3.711 4.120 0.111 0.000 0.247 84 V C 1.920 178.109 176.094 0.159 0.000 1.051 84 V CA 3.367 65.722 62.300 0.093 0.000 1.036 84 V CB -1.036 30.806 31.823 0.032 0.000 0.654 84 V HN -0.299 7.901 8.190 0.017 0.000 0.451 85 A N -0.707 122.167 122.820 0.090 0.000 1.902 85 A HA -0.345 4.014 4.320 0.066 0.000 0.217 85 A C 1.779 179.419 177.584 0.092 0.000 1.181 85 A CA 3.351 55.432 52.037 0.074 0.000 0.623 85 A CB -0.879 18.146 19.000 0.041 0.000 0.818 85 A HN 0.013 8.202 8.150 0.064 0.000 0.443 86 A N -1.639 121.243 122.820 0.103 0.000 1.902 86 A HA -0.291 4.070 4.320 0.069 0.000 0.217 86 A C 1.389 179.058 177.584 0.141 0.000 1.181 86 A CA 2.880 54.977 52.037 0.100 0.000 0.623 86 A CB -0.580 18.474 19.000 0.091 0.000 0.818 86 A HN -0.336 7.871 8.150 0.096 0.000 0.443 87 W N -0.749 120.546 121.300 -0.008 0.000 2.379 87 W HA -0.304 4.353 4.660 -0.005 0.000 0.307 87 W C 2.085 178.598 176.519 -0.010 0.000 1.200 87 W CA 3.889 61.229 57.345 -0.008 0.000 1.297 87 W CB 0.206 29.660 29.460 -0.010 0.000 1.140 87 W HN -0.499 7.879 8.180 0.330 0.000 0.507 88 L N -0.263 121.031 121.223 0.118 0.000 2.141 88 L HA -0.293 3.885 4.340 -0.269 0.000 0.209 88 L C 1.999 178.811 176.870 -0.096 0.000 1.094 88 L CA 2.293 57.090 54.840 -0.072 0.000 0.763 88 L CB -0.482 41.611 42.059 0.057 0.000 0.908 88 L HN 0.009 8.409 8.230 0.283 0.000 0.437 89 A N -2.595 120.209 122.820 -0.026 0.000 2.070 89 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 89 A C 1.703 179.254 177.584 -0.054 0.000 1.159 89 A CA 2.626 54.653 52.037 -0.017 0.000 0.656 89 A CB -0.491 18.517 19.000 0.014 0.000 0.800 89 A HN -0.176 7.982 8.150 0.013 0.000 0.453 90 E N -4.353 115.784 120.200 -0.105 0.000 2.489 90 E HA 0.013 4.313 4.350 -0.084 0.000 0.193 90 E C -0.471 176.022 176.600 -0.177 0.000 1.057 90 E CA -0.440 55.885 56.400 -0.126 0.000 0.866 90 E CB -0.133 29.494 29.700 -0.123 0.000 0.916 90 E HN -0.431 7.823 8.360 -0.119 0.035 0.500 91 K N 1.087 121.354 120.400 -0.222 0.000 2.267 91 K HA 0.075 4.258 4.320 -0.228 0.000 0.282 91 K C -1.342 175.180 176.600 -0.130 0.000 1.078 91 K CA -0.231 55.919 56.287 -0.228 0.000 0.903 91 K CB 0.421 32.719 32.500 -0.338 0.000 1.111 91 K HN -0.489 7.451 8.250 -0.219 0.179 0.475 92 K N 0.000 120.340 120.400 -0.100 0.000 0.000 92 K HA 0.000 4.288 4.320 -0.054 0.000 0.000 92 K CA 0.000 56.249 56.287 -0.064 0.000 0.000 92 K CB 0.000 32.468 32.500 -0.053 0.000 0.000 92 K HN 0.000 8.185 8.250 -0.109 0.000 0.000