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 1k3h_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 4.089 4.120 -0.052 0.000 0.000 22 V C 0.000 176.039 176.094 -0.092 0.000 0.000 22 V CA 0.000 62.266 62.300 -0.057 0.000 0.000 22 V CB 0.000 31.792 31.823 -0.052 0.000 0.000 23 D N 5.904 126.236 120.400 -0.114 0.000 2.367 23 D HA 0.122 4.662 4.640 -0.167 0.000 0.255 23 D C 0.259 176.392 176.300 -0.277 0.000 1.300 23 D CA -0.123 53.773 54.000 -0.172 0.000 0.959 23 D CB -0.374 40.342 40.800 -0.141 0.000 1.064 23 D HN 0.229 8.544 8.370 -0.092 0.000 0.509 24 A N 7.164 129.758 122.820 -0.376 0.000 1.896 24 A HA -0.442 3.672 4.320 -0.343 0.000 0.220 24 A C 1.287 178.334 177.584 -0.894 0.000 1.206 24 A CA 3.609 55.303 52.037 -0.572 0.000 0.647 24 A CB -0.244 18.346 19.000 -0.684 0.000 0.828 24 A HN 0.134 8.110 8.150 -0.290 0.000 0.455 25 E N -1.293 118.232 120.200 -1.124 0.000 2.051 25 E HA -0.288 3.170 4.350 -1.487 0.000 0.192 25 E C 2.061 178.401 176.600 -0.433 0.000 0.991 25 E CA 2.655 58.479 56.400 -0.960 0.000 0.799 25 E CB -0.592 28.792 29.700 -0.526 0.000 0.748 25 E HN 0.581 8.338 8.360 -1.004 0.000 0.449 26 A N -0.176 122.465 122.820 -0.298 0.000 1.883 26 A HA -0.184 4.059 4.320 -0.128 0.000 0.217 26 A C 2.354 179.848 177.584 -0.150 0.000 1.186 26 A CA 2.823 54.758 52.037 -0.170 0.000 0.624 26 A CB -0.934 17.989 19.000 -0.129 0.000 0.822 26 A HN -0.031 7.926 8.150 -0.322 0.000 0.444 27 V N -0.957 118.849 119.914 -0.179 0.000 2.255 27 V HA -0.621 3.448 4.120 -0.086 0.000 0.247 27 V C 2.710 178.741 176.094 -0.105 0.000 1.051 27 V CA 4.314 66.538 62.300 -0.126 0.000 1.018 27 V CB -0.119 31.627 31.823 -0.127 0.000 0.641 27 V HN 0.020 8.072 8.190 -0.229 0.000 0.445 28 V N 1.196 121.014 119.914 -0.160 0.000 2.282 28 V HA -0.513 3.602 4.120 -0.008 0.000 0.249 28 V C 2.237 178.322 176.094 -0.015 0.000 1.057 28 V CA 4.108 66.368 62.300 -0.068 0.000 1.032 28 V CB -0.246 31.518 31.823 -0.098 0.000 0.645 28 V HN 0.356 8.373 8.190 -0.288 0.000 0.447 29 Q N -4.793 114.978 119.800 -0.048 0.000 2.308 29 Q HA -0.269 4.082 4.340 0.019 0.000 0.209 29 Q C 0.666 176.662 176.000 -0.007 0.000 0.985 29 Q CA 2.248 58.043 55.803 -0.013 0.000 0.881 29 Q CB -0.044 28.676 28.738 -0.031 0.000 0.917 29 Q HN 0.056 8.148 8.270 -0.118 0.108 0.443 30 Q N -4.232 115.558 119.800 -0.018 0.000 2.215 30 Q HA 0.173 4.514 4.340 0.003 0.000 0.337 30 Q C -1.028 174.971 176.000 -0.001 0.000 0.887 30 Q CA -0.474 55.324 55.803 -0.008 0.000 1.134 30 Q CB 0.675 29.403 28.738 -0.017 0.000 1.303 30 Q HN -0.232 7.828 8.270 -0.037 0.187 0.421 31 K N -2.344 118.065 120.400 0.015 0.000 2.907 31 K HA 0.187 4.521 4.320 0.025 0.000 0.175 31 K C -0.381 176.259 176.600 0.067 0.000 1.860 31 K CA 1.461 57.765 56.287 0.029 0.000 1.404 31 K CB 1.730 34.240 32.500 0.017 0.000 2.100 31 K HN -0.237 8.026 8.250 0.022 0.000 0.616 32 C N -0.478 118.877 119.300 0.090 0.000 2.568 32 C HA 0.148 4.747 4.460 0.232 0.000 0.284 32 C C 1.757 176.872 174.990 0.208 0.000 1.338 32 C CA 1.602 60.728 59.018 0.180 0.000 1.724 32 C CB 1.247 29.074 27.740 0.146 0.000 2.131 32 C HN -0.193 7.964 8.230 0.062 0.111 0.513 33 I N -1.330 119.325 120.570 0.141 0.000 2.423 33 I HA -0.330 4.109 4.170 0.174 -0.164 0.254 33 I C 1.638 177.806 176.117 0.085 0.000 1.151 33 I CA 2.532 63.908 61.300 0.127 0.000 1.421 33 I CB -1.033 37.023 38.000 0.093 0.000 1.079 33 I HN 0.031 8.305 8.210 0.108 0.000 0.431 34 S N 1.259 116.997 115.700 0.062 0.000 2.409 34 S HA -0.337 4.147 4.470 0.024 0.000 0.237 34 S C 0.715 175.319 174.600 0.007 0.000 1.060 34 S CA 3.140 61.358 58.200 0.031 0.000 1.052 34 S CB -0.498 62.719 63.200 0.027 0.000 0.871 34 S HN 0.412 8.737 8.310 0.067 0.024 0.465 35 C N -2.066 117.227 119.300 -0.010 0.000 2.735 35 C HA 0.107 4.522 4.460 -0.076 0.000 0.444 35 C C 0.761 175.671 174.990 -0.134 0.000 1.331 35 C CA 0.563 59.517 59.018 -0.107 0.000 2.225 35 C CB 1.098 28.710 27.740 -0.213 0.000 2.917 35 C HN -0.051 8.075 8.230 0.040 0.128 0.567 36 H N -0.026 119.065 119.070 0.035 0.000 2.556 36 H HA -0.032 4.546 4.556 0.037 0.000 0.268 36 H C 0.303 175.655 175.328 0.039 0.000 0.996 36 H CA 2.219 58.292 56.048 0.041 0.000 1.157 36 H CB 0.246 30.041 29.762 0.055 0.000 1.355 36 H HN 0.206 8.552 8.280 0.110 0.000 0.597 37 G N -1.606 107.264 108.800 0.116 0.000 2.716 37 G HA2 -0.283 3.724 3.960 0.057 0.000 0.686 37 G HA3 -0.283 3.721 3.960 0.073 0.000 0.686 37 G C 0.902 175.857 174.900 0.093 0.000 1.337 37 G CA -0.469 44.680 45.100 0.082 0.000 0.829 37 G HN -0.158 8.040 8.290 0.093 0.149 0.599 38 G N 0.599 109.441 108.800 0.069 0.000 2.545 38 G HA2 -0.351 3.651 3.960 0.068 0.000 0.222 38 G HA3 -0.351 3.642 3.960 0.055 0.000 0.222 38 G C 0.002 174.952 174.900 0.084 0.000 1.126 38 G CA 2.282 47.423 45.100 0.068 0.000 0.754 38 G HN 0.647 8.969 8.290 0.054 0.000 0.583 39 D N -1.546 118.901 120.400 0.077 0.000 2.398 39 D HA 0.096 4.783 4.640 0.077 0.000 0.210 39 D C -0.230 176.114 176.300 0.072 0.000 1.094 39 D CA -0.244 53.798 54.000 0.070 0.000 0.839 39 D CB 0.925 41.753 40.800 0.048 0.000 0.963 39 D HN -0.138 8.234 8.370 0.070 0.039 0.506 40 L N -5.504 115.777 121.223 0.097 0.000 4.759 40 L HA -0.396 4.107 4.340 0.135 -0.082 0.419 40 L C 0.468 177.381 176.870 0.071 0.000 1.093 40 L CA 1.100 55.994 54.840 0.089 0.000 1.037 40 L CB -2.354 39.734 42.059 0.049 0.000 2.095 40 L HN 0.146 8.321 8.230 0.115 0.124 0.739 41 T N -5.321 109.274 114.554 0.069 0.000 3.088 41 T HA -0.114 4.257 4.350 0.035 0.000 0.259 41 T C 1.134 175.876 174.700 0.069 0.000 1.122 41 T CA 1.133 63.264 62.100 0.051 0.000 1.095 41 T CB 0.251 69.142 68.868 0.039 0.000 0.930 41 T HN -0.098 8.136 8.240 0.074 0.051 0.508 42 G N 0.410 109.273 108.800 0.105 0.000 2.663 42 G HA2 -0.310 3.844 3.960 0.159 0.000 0.686 42 G HA3 -0.310 3.698 3.960 0.088 0.004 0.686 42 G C -2.112 172.821 174.900 0.055 0.000 1.246 42 G CA -0.237 44.925 45.100 0.103 0.000 0.795 42 G HN -0.462 7.852 8.290 0.121 0.049 0.627 43 A N 0.774 123.607 122.820 0.022 0.000 2.171 43 A HA 0.381 4.707 4.320 0.011 0.000 0.122 43 A C -0.874 176.698 177.584 -0.020 0.000 1.489 43 A CA 1.562 53.601 52.037 0.004 0.000 2.492 43 A CB 0.806 19.813 19.000 0.011 0.000 2.559 43 A HN 0.585 8.803 8.150 0.007 -0.063 1.176 44 S N 0.064 115.735 115.700 -0.049 0.000 2.575 44 S HA 0.129 4.573 4.470 -0.043 0.000 0.215 44 S C -0.722 173.812 174.600 -0.110 0.000 0.966 44 S CA 0.859 59.019 58.200 -0.065 0.000 0.911 44 S CB 0.887 64.049 63.200 -0.062 0.000 0.780 44 S HN 0.298 8.573 8.310 -0.058 0.000 0.514 45 A N -0.424 122.304 122.820 -0.153 0.000 2.587 45 A HA 0.606 4.843 4.320 -0.139 0.000 0.293 45 A C -3.174 174.382 177.584 -0.046 0.000 1.087 45 A CA -2.161 49.744 52.037 -0.220 0.000 0.692 45 A CB 1.117 19.684 19.000 -0.722 0.000 1.291 45 A HN -0.908 7.187 8.150 -0.114 -0.013 0.407 46 P HA 0.012 4.483 4.420 0.084 0.000 0.273 46 P C -1.160 176.283 177.300 0.238 0.000 1.250 46 P CA -0.098 63.080 63.100 0.131 0.000 0.793 46 P CB 1.137 32.912 31.700 0.124 0.000 1.011 47 A N -1.007 121.899 122.820 0.145 0.000 2.454 47 A HA -0.018 4.561 4.320 0.153 -0.167 0.260 47 A C 0.229 177.856 177.584 0.072 0.000 1.106 47 A CA 0.266 52.372 52.037 0.115 0.000 0.780 47 A CB -0.070 18.963 19.000 0.055 0.000 1.044 47 A HN 0.167 8.375 8.150 0.098 0.000 0.498 48 I N -3.686 116.887 120.570 0.005 0.000 4.018 48 I HA 0.259 4.409 4.170 -0.033 0.000 0.337 48 I C 1.043 177.112 176.117 -0.079 0.000 1.327 48 I CA -0.402 60.847 61.300 -0.086 0.000 1.100 48 I CB 0.747 38.563 38.000 -0.307 0.000 1.025 48 I HN 0.327 8.553 8.210 0.026 0.000 0.396 49 D N 3.356 123.721 120.400 -0.057 0.000 2.200 49 D HA -0.395 4.182 4.640 -0.106 0.000 0.192 49 D C -0.061 176.167 176.300 -0.120 0.000 1.008 49 D CA 3.841 57.790 54.000 -0.085 0.000 0.872 49 D CB 0.305 41.073 40.800 -0.054 0.000 0.923 49 D HN 0.143 8.499 8.370 -0.023 0.000 0.447 50 K N -6.444 113.899 120.400 -0.095 0.000 2.758 50 K HA 0.365 4.807 4.320 -0.125 -0.197 0.208 50 K C 0.160 176.694 176.600 -0.109 0.000 1.091 50 K CA -1.406 54.816 56.287 -0.108 0.000 1.059 50 K CB -0.844 31.598 32.500 -0.097 0.000 0.801 50 K HN -0.460 7.719 8.250 -0.072 0.028 0.470 51 A N 2.106 124.879 122.820 -0.078 0.000 1.917 51 A HA -0.303 3.985 4.320 -0.052 0.000 0.219 51 A C 0.992 178.548 177.584 -0.046 0.000 1.182 51 A CA 3.676 55.698 52.037 -0.025 0.000 0.633 51 A CB -0.680 18.354 19.000 0.057 0.000 0.819 51 A HN 0.621 8.555 8.150 -0.079 0.169 0.448 52 G N -3.518 105.248 108.800 -0.056 0.000 2.485 52 G HA2 -0.314 3.783 3.960 -0.008 0.000 0.221 52 G HA3 -0.314 3.971 3.960 -0.073 -0.369 0.221 52 G C 0.327 175.181 174.900 -0.078 0.000 1.115 52 G CA 1.431 46.500 45.100 -0.052 0.000 0.751 52 G HN -0.177 8.067 8.290 -0.078 -0.000 0.567 53 A N -1.014 121.737 122.820 -0.116 0.000 2.016 53 A HA -0.129 4.134 4.320 -0.096 0.000 0.217 53 A C 0.913 178.388 177.584 -0.182 0.000 1.162 53 A CA 1.677 53.639 52.037 -0.125 0.000 0.662 53 A CB 0.062 18.990 19.000 -0.120 0.000 0.812 53 A HN -0.364 7.542 8.150 -0.124 0.169 0.450 54 N N -3.059 115.452 118.700 -0.315 0.000 2.305 54 N HA -0.025 4.447 4.740 -0.447 0.000 0.179 54 N C -0.276 174.910 175.510 -0.539 0.000 1.019 54 N CA 1.675 54.353 53.050 -0.620 0.000 0.869 54 N CB 1.716 39.500 38.487 -1.172 0.000 1.000 54 N HN -0.234 7.813 8.380 -0.282 0.164 0.431 55 Y N -2.651 117.639 120.300 -0.016 0.000 2.492 55 Y HA 0.240 4.785 4.550 -0.008 0.000 0.346 55 Y C -1.558 174.334 175.900 -0.012 0.000 0.997 55 Y CA -1.873 56.221 58.100 -0.011 0.000 1.025 55 Y CB 3.156 41.611 38.460 -0.008 0.000 1.263 55 Y HN 0.291 8.478 8.280 -0.156 0.000 0.454 56 S N 1.009 116.799 115.700 0.150 0.000 2.645 56 S HA 0.152 4.656 4.470 0.057 0.000 0.266 56 S C 1.511 176.156 174.600 0.076 0.000 1.258 56 S CA -0.480 57.768 58.200 0.080 0.000 0.990 56 S CB 1.394 64.627 63.200 0.055 0.000 0.967 56 S HN 0.174 8.582 8.310 0.164 0.000 0.556 57 E N 3.771 124.003 120.200 0.053 0.000 2.086 57 E HA -0.440 3.945 4.350 0.058 0.000 0.200 57 E C 1.800 178.424 176.600 0.041 0.000 1.012 57 E CA 3.691 60.121 56.400 0.050 0.000 0.812 57 E CB -1.029 28.698 29.700 0.045 0.000 0.743 57 E HN 0.590 8.975 8.360 0.043 0.000 0.453 58 E N -0.693 119.526 120.200 0.033 0.000 2.070 58 E HA -0.326 4.034 4.350 0.018 0.000 0.197 58 E C 2.642 179.249 176.600 0.012 0.000 1.004 58 E CA 3.394 59.806 56.400 0.021 0.000 0.805 58 E CB -0.543 29.168 29.700 0.019 0.000 0.744 58 E HN 0.512 8.893 8.360 0.034 0.000 0.451 59 E N -0.722 119.489 120.200 0.017 0.000 2.072 59 E HA -0.253 4.072 4.350 -0.042 0.000 0.191 59 E C 2.632 179.204 176.600 -0.046 0.000 0.985 59 E CA 2.652 59.038 56.400 -0.023 0.000 0.801 59 E CB -0.029 29.671 29.700 -0.001 0.000 0.750 59 E HN -0.462 7.820 8.360 0.041 0.102 0.452 60 I N 0.034 120.612 120.570 0.013 0.000 2.226 60 I HA -0.468 3.696 4.170 -0.011 0.000 0.245 60 I C 2.069 178.190 176.117 0.008 0.000 1.100 60 I CA 3.855 65.167 61.300 0.020 0.000 1.374 60 I CB -0.215 37.828 38.000 0.071 0.000 1.057 60 I HN 0.329 8.571 8.210 0.052 0.000 0.413 61 L N 0.460 121.693 121.223 0.016 0.000 1.989 61 L HA -0.442 3.911 4.340 0.022 0.000 0.211 61 L C 0.987 177.856 176.870 -0.001 0.000 1.071 61 L CA 3.655 58.504 54.840 0.014 0.000 0.749 61 L CB -0.676 41.394 42.059 0.018 0.000 0.890 61 L HN 0.393 8.529 8.230 0.023 0.108 0.431 62 D N -0.532 119.860 120.400 -0.014 0.000 2.106 62 D HA -0.393 4.237 4.640 -0.016 0.000 0.191 62 D C 2.527 178.807 176.300 -0.032 0.000 0.997 62 D CA 3.872 57.857 54.000 -0.025 0.000 0.834 62 D CB 0.160 40.938 40.800 -0.036 0.000 0.956 62 D HN -0.061 8.192 8.370 -0.012 0.109 0.448 63 I N -0.615 119.923 120.570 -0.052 0.000 2.163 63 I HA -0.550 3.729 4.170 -0.051 -0.140 0.243 63 I C 2.427 178.538 176.117 -0.011 0.000 1.085 63 I CA 4.028 65.299 61.300 -0.049 0.000 1.347 63 I CB 0.071 38.019 38.000 -0.087 0.000 1.044 63 I HN -0.037 8.132 8.210 -0.069 0.000 0.408 64 I N -0.873 119.699 120.570 0.002 0.000 2.151 64 I HA -0.592 3.597 4.170 0.031 0.000 0.243 64 I C 2.407 178.531 176.117 0.012 0.000 1.080 64 I CA 4.622 65.933 61.300 0.018 0.000 1.339 64 I CB -0.227 37.788 38.000 0.024 0.000 1.039 64 I HN 0.057 8.159 8.210 -0.002 0.107 0.409 65 L N -2.876 118.350 121.223 0.004 0.000 2.156 65 L HA -0.244 4.098 4.340 0.005 0.000 0.208 65 L C 1.601 178.470 176.870 -0.001 0.000 1.095 65 L CA 2.589 57.430 54.840 0.002 0.000 0.770 65 L CB 0.015 42.073 42.059 -0.001 0.000 0.914 65 L HN 0.296 8.455 8.230 0.001 0.071 0.439 66 N N -4.902 113.794 118.700 -0.006 0.000 2.291 66 N HA 0.097 4.834 4.740 -0.006 0.000 0.244 66 N C 0.187 175.692 175.510 -0.008 0.000 1.216 66 N CA -0.868 52.176 53.050 -0.009 0.000 0.879 66 N CB 0.603 39.081 38.487 -0.016 0.000 1.167 66 N HN -0.241 7.985 8.380 -0.008 0.150 0.515 67 G N -0.062 108.738 108.800 0.000 0.000 2.561 67 G HA2 -0.461 3.616 3.960 0.018 0.000 0.451 67 G HA3 -0.461 3.704 3.960 0.012 -0.198 0.451 67 G C -2.046 172.852 174.900 -0.002 0.000 1.381 67 G CA 1.153 46.258 45.100 0.008 0.000 0.942 67 G HN -0.585 7.603 8.290 0.003 0.104 0.518 68 Q N -0.736 119.065 119.800 0.003 0.000 2.774 68 Q HA 0.076 4.408 4.340 -0.012 0.000 0.232 68 Q C -0.612 175.391 176.000 0.004 0.000 0.985 68 Q CA -0.346 55.455 55.803 -0.005 0.000 1.058 68 Q CB 1.694 30.422 28.738 -0.016 0.000 1.789 68 Q HN 0.240 8.404 8.270 0.009 0.112 0.487 69 G N 6.911 115.712 108.800 0.001 0.000 2.692 69 G HA2 -0.453 3.508 3.960 0.001 0.000 0.339 69 G HA3 -0.453 3.511 3.960 0.006 0.000 0.339 69 G C 0.054 174.954 174.900 0.001 0.000 1.226 69 G CA 1.351 46.453 45.100 0.003 0.000 0.979 69 G HN 0.456 8.744 8.290 -0.004 0.000 0.549 70 G N 0.567 109.367 108.800 -0.000 0.000 2.443 70 G HA2 -0.181 3.775 3.960 -0.007 0.000 0.219 70 G HA3 -0.181 3.771 3.960 -0.014 0.000 0.219 70 G C -0.087 174.809 174.900 -0.008 0.000 1.131 70 G CA -0.188 44.908 45.100 -0.008 0.000 0.775 70 G HN 0.120 8.411 8.290 0.002 0.000 0.547 71 M N 3.734 123.335 119.600 0.002 0.000 2.227 71 M HA 0.324 4.805 4.480 0.002 0.000 0.349 71 M C -2.159 174.149 176.300 0.012 0.000 1.443 71 M CA -1.889 53.419 55.300 0.013 0.000 1.110 71 M CB 0.808 33.435 32.600 0.045 0.000 1.773 71 M HN -0.242 8.015 8.290 0.008 0.037 0.463 72 P HA 0.242 4.665 4.420 0.005 0.000 0.278 72 P C -1.067 176.241 177.300 0.014 0.000 1.238 72 P CA -0.753 62.352 63.100 0.009 0.000 0.794 72 P CB 1.525 33.229 31.700 0.006 0.000 0.955 73 G N -1.853 106.952 108.800 0.009 0.000 2.448 73 G HA2 -0.112 3.884 3.960 0.013 0.000 0.285 73 G HA3 -0.112 3.864 3.960 0.004 -0.014 0.285 73 G C -0.279 174.626 174.900 0.009 0.000 1.176 73 G CA -1.003 44.102 45.100 0.009 0.000 0.852 73 G HN -0.224 8.069 8.290 0.005 0.000 0.530 74 G N 3.801 112.607 108.800 0.009 0.000 2.198 74 G HA2 -0.373 3.691 3.960 0.007 0.000 0.257 74 G HA3 -0.373 3.591 3.960 0.005 0.000 0.257 74 G C -0.182 174.724 174.900 0.010 0.000 1.042 74 G CA 0.552 45.656 45.100 0.008 0.000 0.791 74 G HN 0.305 8.432 8.290 0.011 0.169 0.502 75 I N -1.038 119.542 120.570 0.017 0.000 2.069 75 I HA -0.393 3.786 4.170 0.016 0.000 0.237 75 I C 0.342 176.468 176.117 0.014 0.000 1.053 75 I CA 2.991 64.303 61.300 0.020 0.000 1.311 75 I CB 0.483 38.504 38.000 0.035 0.000 1.030 75 I HN -0.735 7.457 8.210 0.020 0.030 0.398 76 A N -4.553 118.275 122.820 0.014 0.000 2.264 76 A HA 0.528 5.000 4.320 0.000 -0.152 0.304 76 A C -1.576 176.010 177.584 0.004 0.000 1.100 76 A CA -1.364 50.676 52.037 0.005 0.000 0.839 76 A CB 1.956 20.957 19.000 0.002 0.000 1.121 76 A HN -0.385 7.778 8.150 0.021 0.000 0.496 77 K N -1.820 118.580 120.400 -0.001 0.000 2.533 77 K HA 0.242 4.563 4.320 0.002 0.000 0.272 77 K C 0.924 177.522 176.600 -0.002 0.000 0.985 77 K CA -1.319 54.968 56.287 -0.000 0.000 0.876 77 K CB 4.188 36.687 32.500 -0.001 0.000 1.452 77 K HN -0.352 8.114 8.250 -0.005 -0.218 0.439 78 G N 0.904 109.704 108.800 -0.001 0.000 2.582 78 G HA2 -0.383 3.578 3.960 0.000 0.000 0.288 78 G HA3 -0.383 3.576 3.960 -0.003 0.000 0.288 78 G C 0.253 175.152 174.900 -0.002 0.000 1.247 78 G CA 0.902 46.001 45.100 -0.001 0.000 0.972 78 G HN 0.044 8.334 8.290 0.001 0.000 0.557 79 A N 1.660 124.477 122.820 -0.005 0.000 1.986 79 A HA -0.283 4.146 4.320 -0.001 -0.110 0.220 79 A C 2.402 179.978 177.584 -0.013 0.000 1.171 79 A CA 2.644 54.677 52.037 -0.006 0.000 0.640 79 A CB -0.280 18.715 19.000 -0.010 0.000 0.811 79 A HN 0.280 8.427 8.150 -0.005 0.000 0.451 80 E N -1.097 119.092 120.200 -0.018 0.000 2.021 80 E HA -0.411 3.913 4.350 -0.042 0.000 0.200 80 E C 1.899 178.488 176.600 -0.017 0.000 1.015 80 E CA 3.163 59.547 56.400 -0.027 0.000 0.824 80 E CB -0.285 29.401 29.700 -0.023 0.000 0.762 80 E HN -0.403 7.912 8.360 -0.014 0.036 0.454 81 A N -0.568 122.250 122.820 -0.003 0.000 1.877 81 A HA -0.399 3.929 4.320 0.013 0.000 0.216 81 A C 2.093 179.690 177.584 0.021 0.000 1.186 81 A CA 3.332 55.376 52.037 0.010 0.000 0.620 81 A CB -0.771 18.236 19.000 0.011 0.000 0.822 81 A HN -0.337 7.617 8.150 -0.004 0.194 0.443 82 E N -0.980 119.230 120.200 0.017 0.000 2.038 82 E HA -0.498 3.871 4.350 0.031 0.000 0.195 82 E C 2.442 179.065 176.600 0.040 0.000 1.000 82 E CA 3.232 59.648 56.400 0.026 0.000 0.803 82 E CB -0.173 29.537 29.700 0.017 0.000 0.750 82 E HN 0.068 8.434 8.360 0.009 0.000 0.448 83 A N -0.293 122.540 122.820 0.023 0.000 1.865 83 A HA -0.274 4.073 4.320 0.046 0.000 0.217 83 A C 2.129 179.755 177.584 0.070 0.000 1.191 83 A CA 3.316 55.368 52.037 0.026 0.000 0.623 83 A CB -0.768 18.213 19.000 -0.031 0.000 0.826 83 A HN 0.238 8.277 8.150 0.006 0.114 0.444 84 V N -0.709 119.232 119.914 0.044 0.000 2.233 84 V HA -0.575 3.627 4.120 0.135 0.000 0.247 84 V C 2.015 178.240 176.094 0.218 0.000 1.050 84 V CA 3.923 66.296 62.300 0.121 0.000 1.010 84 V CB -0.994 30.864 31.823 0.059 0.000 0.637 84 V HN -0.247 7.947 8.190 0.007 0.000 0.444 85 A N -0.761 122.136 122.820 0.128 0.000 1.884 85 A HA -0.462 3.922 4.320 0.106 0.000 0.219 85 A C 1.831 179.488 177.584 0.122 0.000 1.197 85 A CA 3.458 55.560 52.037 0.108 0.000 0.637 85 A CB -0.950 18.090 19.000 0.067 0.000 0.827 85 A HN 0.417 8.620 8.150 0.087 0.000 0.450 86 A N -1.586 121.308 122.820 0.124 0.000 1.865 86 A HA -0.283 4.085 4.320 0.081 0.000 0.217 86 A C 1.630 179.312 177.584 0.164 0.000 1.191 86 A CA 2.828 54.935 52.037 0.117 0.000 0.623 86 A CB -0.759 18.302 19.000 0.102 0.000 0.826 86 A HN 0.067 8.284 8.150 0.111 0.000 0.444 87 W N -0.069 121.230 121.300 -0.001 0.000 2.335 87 W HA -0.372 4.286 4.660 -0.003 0.000 0.311 87 W C 1.948 178.464 176.519 -0.006 0.000 1.213 87 W CA 4.199 61.542 57.345 -0.003 0.000 1.274 87 W CB -0.061 29.396 29.460 -0.004 0.000 1.148 87 W HN -0.013 8.381 8.180 0.356 0.000 0.498 88 L N -2.890 118.403 121.223 0.117 0.000 2.083 88 L HA -0.491 3.641 4.340 -0.348 0.000 0.209 88 L C 2.668 179.483 176.870 -0.091 0.000 1.083 88 L CA 2.701 57.486 54.840 -0.091 0.000 0.752 88 L CB -0.650 41.435 42.059 0.044 0.000 0.899 88 L HN 0.444 8.783 8.230 0.363 0.108 0.433 89 A N -0.653 122.158 122.820 -0.014 0.000 1.917 89 A HA -0.320 3.992 4.320 -0.013 0.000 0.219 89 A C 2.743 180.288 177.584 -0.065 0.000 1.182 89 A CA 2.690 54.715 52.037 -0.019 0.000 0.633 89 A CB -0.776 18.234 19.000 0.016 0.000 0.819 89 A HN 0.285 8.267 8.150 0.044 0.194 0.448 90 E N -2.991 117.153 120.200 -0.093 0.000 2.110 90 E HA -0.245 4.052 4.350 -0.089 0.000 0.193 90 E C 0.481 176.959 176.600 -0.202 0.000 0.988 90 E CA 1.647 57.968 56.400 -0.133 0.000 0.804 90 E CB 0.223 29.844 29.700 -0.131 0.000 0.745 90 E HN -0.514 7.717 8.360 -0.068 0.088 0.458 91 K N -0.910 119.307 120.400 -0.305 0.000 2.379 91 K HA -0.094 4.042 4.320 -0.306 0.000 0.284 91 K C -1.404 175.076 176.600 -0.200 0.000 1.044 91 K CA 0.675 56.768 56.287 -0.323 0.000 0.974 91 K CB 0.408 32.609 32.500 -0.498 0.000 0.962 91 K HN -0.555 7.362 8.250 -0.333 0.133 0.474 92 K N 0.000 120.304 120.400 -0.160 0.000 0.000 92 K HA 0.000 4.250 4.320 -0.116 0.000 0.000 92 K CA 0.000 56.216 56.287 -0.118 0.000 0.000 92 K CB 0.000 32.441 32.500 -0.098 0.000 0.000 92 K HN 0.000 8.152 8.250 -0.164 0.000 0.000