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 1k3g_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 4.080 4.120 -0.066 0.000 0.000 22 V C 0.000 176.040 176.094 -0.090 0.000 0.000 22 V CA 0.000 62.264 62.300 -0.059 0.000 0.000 22 V CB 0.000 31.794 31.823 -0.049 0.000 0.000 23 D N 5.005 125.336 120.400 -0.116 0.000 2.500 23 D HA 0.301 4.846 4.640 -0.159 0.000 0.219 23 D C -0.463 175.672 176.300 -0.275 0.000 1.137 23 D CA -0.686 53.216 54.000 -0.164 0.000 0.946 23 D CB 0.292 41.017 40.800 -0.124 0.000 1.022 23 D HN 0.302 8.608 8.370 -0.106 0.000 0.518 24 A N 5.107 127.683 122.820 -0.406 0.000 1.855 24 A HA -0.301 3.797 4.320 -0.370 0.000 0.215 24 A C 0.893 177.880 177.584 -0.995 0.000 1.191 24 A CA 3.031 54.705 52.037 -0.605 0.000 0.613 24 A CB 0.393 19.010 19.000 -0.639 0.000 0.829 24 A HN 0.205 8.154 8.150 -0.335 0.000 0.442 25 E N -0.957 118.424 120.200 -1.366 0.000 2.058 25 E HA -0.412 2.844 4.350 -1.823 0.000 0.194 25 E C 1.676 177.976 176.600 -0.500 0.000 0.997 25 E CA 2.658 58.369 56.400 -1.148 0.000 0.801 25 E CB -1.277 28.088 29.700 -0.559 0.000 0.746 25 E HN 0.171 7.781 8.360 -1.250 0.000 0.450 26 A N -0.143 122.480 122.820 -0.329 0.000 1.883 26 A HA -0.359 3.879 4.320 -0.136 0.000 0.217 26 A C 2.279 179.762 177.584 -0.168 0.000 1.186 26 A CA 2.771 54.697 52.037 -0.185 0.000 0.624 26 A CB -0.587 18.332 19.000 -0.135 0.000 0.822 26 A HN -0.076 7.870 8.150 -0.339 0.000 0.444 27 V N -0.734 119.058 119.914 -0.203 0.000 2.233 27 V HA -0.565 3.495 4.120 -0.099 0.000 0.247 27 V C 2.370 178.389 176.094 -0.125 0.000 1.050 27 V CA 4.949 67.162 62.300 -0.145 0.000 1.010 27 V CB -0.146 31.588 31.823 -0.148 0.000 0.637 27 V HN -0.446 7.589 8.190 -0.257 0.000 0.444 28 V N 1.188 120.986 119.914 -0.193 0.000 2.282 28 V HA -0.504 3.602 4.120 -0.023 0.000 0.249 28 V C 2.287 178.368 176.094 -0.023 0.000 1.057 28 V CA 4.249 66.497 62.300 -0.087 0.000 1.032 28 V CB -0.238 31.527 31.823 -0.097 0.000 0.645 28 V HN 0.188 8.174 8.190 -0.341 0.000 0.447 29 Q N -5.473 114.295 119.800 -0.054 0.000 2.515 29 Q HA -0.276 4.080 4.340 0.026 0.000 0.215 29 Q C 0.802 176.797 176.000 -0.008 0.000 0.983 29 Q CA 1.958 57.754 55.803 -0.013 0.000 0.905 29 Q CB -0.113 28.607 28.738 -0.030 0.000 0.961 29 Q HN 0.211 8.289 8.270 -0.137 0.110 0.503 30 Q N -4.838 114.951 119.800 -0.018 0.000 2.057 30 Q HA 0.094 4.436 4.340 0.003 0.000 0.216 30 Q C -0.853 175.148 176.000 0.003 0.000 0.788 30 Q CA -0.374 55.425 55.803 -0.007 0.000 1.053 30 Q CB 0.890 29.617 28.738 -0.019 0.000 1.210 30 Q HN -0.084 7.964 8.270 -0.037 0.199 0.455 31 K N -1.607 118.801 120.400 0.015 0.000 2.757 31 K HA 0.274 4.610 4.320 0.028 0.000 0.201 31 K C -0.114 176.529 176.600 0.073 0.000 1.495 31 K CA 1.045 57.350 56.287 0.030 0.000 1.090 31 K CB 1.076 33.584 32.500 0.014 0.000 1.796 31 K HN 0.128 8.263 8.250 0.015 0.124 0.523 32 C N -0.768 118.588 119.300 0.093 0.000 2.500 32 C HA 0.038 4.648 4.460 0.250 0.000 0.279 32 C C 2.067 177.190 174.990 0.222 0.000 1.288 32 C CA 2.091 61.219 59.018 0.183 0.000 1.710 32 C CB 0.427 28.232 27.740 0.108 0.000 2.052 32 C HN -0.207 7.951 8.230 0.059 0.108 0.488 33 I N -1.277 119.380 120.570 0.145 0.000 2.315 33 I HA -0.387 4.036 4.170 0.167 -0.153 0.251 33 I C 1.769 177.942 176.117 0.093 0.000 1.125 33 I CA 2.893 64.269 61.300 0.128 0.000 1.392 33 I CB -1.128 36.926 38.000 0.089 0.000 1.065 33 I HN -0.098 8.177 8.210 0.109 0.000 0.424 34 S N 0.084 115.828 115.700 0.073 0.000 2.407 34 S HA -0.412 4.077 4.470 0.033 0.000 0.235 34 S C 0.448 175.063 174.600 0.024 0.000 1.036 34 S CA 2.841 61.066 58.200 0.043 0.000 1.013 34 S CB -0.238 62.985 63.200 0.037 0.000 0.820 34 S HN 0.181 8.519 8.310 0.075 0.017 0.476 35 C N -1.908 117.405 119.300 0.021 0.000 2.683 35 C HA 0.213 4.642 4.460 -0.051 0.000 0.491 35 C C 1.245 176.180 174.990 -0.092 0.000 1.342 35 C CA 1.316 60.294 59.018 -0.067 0.000 2.476 35 C CB 1.108 28.755 27.740 -0.154 0.000 3.150 35 C HN 0.064 8.198 8.230 0.079 0.143 0.551 36 H N -0.228 118.863 119.070 0.035 0.000 2.545 36 H HA -0.177 4.400 4.556 0.035 0.000 0.282 36 H C 0.348 175.697 175.328 0.036 0.000 1.020 36 H CA 2.647 58.718 56.048 0.039 0.000 1.243 36 H CB 0.378 30.171 29.762 0.052 0.000 1.377 36 H HN 0.353 8.725 8.280 0.154 0.000 0.581 37 G N -2.196 106.675 108.800 0.119 0.000 2.721 37 G HA2 -0.271 3.743 3.960 0.057 0.000 0.686 37 G HA3 -0.271 3.731 3.960 0.069 0.000 0.686 37 G C 0.965 175.919 174.900 0.090 0.000 1.236 37 G CA -0.542 44.606 45.100 0.080 0.000 0.786 37 G HN -0.175 8.023 8.290 0.105 0.155 0.616 38 G N 0.310 109.150 108.800 0.066 0.000 2.545 38 G HA2 -0.392 3.609 3.960 0.068 0.000 0.222 38 G HA3 -0.392 3.599 3.960 0.052 0.000 0.222 38 G C 0.027 174.973 174.900 0.076 0.000 1.126 38 G CA 2.273 47.412 45.100 0.065 0.000 0.754 38 G HN 0.651 8.972 8.290 0.053 0.000 0.583 39 D N -1.613 118.827 120.400 0.066 0.000 2.348 39 D HA 0.104 4.778 4.640 0.056 0.000 0.211 39 D C 0.177 176.515 176.300 0.062 0.000 0.998 39 D CA 0.356 54.391 54.000 0.057 0.000 0.873 39 D CB 0.523 41.347 40.800 0.040 0.000 0.925 39 D HN -0.140 8.239 8.370 0.060 0.027 0.524 40 L N -5.864 115.412 121.223 0.088 0.000 4.759 40 L HA -0.391 4.126 4.340 0.142 -0.092 0.419 40 L C 0.215 177.131 176.870 0.077 0.000 1.093 40 L CA 0.781 55.676 54.840 0.092 0.000 1.037 40 L CB -2.522 39.571 42.059 0.056 0.000 2.095 40 L HN 0.024 8.143 8.230 0.102 0.173 0.739 41 T N -5.562 109.032 114.554 0.067 0.000 3.129 41 T HA -0.063 4.307 4.350 0.033 0.000 0.251 41 T C 1.111 175.848 174.700 0.061 0.000 1.117 41 T CA 0.457 62.586 62.100 0.048 0.000 1.034 41 T CB -0.019 68.868 68.868 0.032 0.000 0.968 41 T HN -0.239 7.993 8.240 0.068 0.049 0.526 42 G N 0.776 109.634 108.800 0.095 0.000 3.172 42 G HA2 -0.336 3.788 3.960 0.112 0.000 0.686 42 G HA3 -0.336 3.665 3.960 0.069 0.001 0.686 42 G C -1.932 172.990 174.900 0.036 0.000 1.009 42 G CA 0.018 45.166 45.100 0.080 0.000 0.787 42 G HN -0.399 7.900 8.290 0.120 0.063 0.559 43 A N 5.148 127.973 122.820 0.009 0.000 1.807 43 A HA 0.408 4.731 4.320 0.005 0.000 0.178 43 A C 0.173 177.742 177.584 -0.026 0.000 2.008 43 A CA 0.795 52.830 52.037 -0.002 0.000 1.178 43 A CB 1.190 20.194 19.000 0.008 0.000 0.966 43 A HN 0.033 8.174 8.150 -0.015 0.000 0.653 44 S N -0.750 114.919 115.700 -0.052 0.000 2.575 44 S HA 0.103 4.547 4.470 -0.043 0.000 0.215 44 S C -0.785 173.750 174.600 -0.108 0.000 0.966 44 S CA 0.617 58.778 58.200 -0.065 0.000 0.911 44 S CB 0.765 63.929 63.200 -0.059 0.000 0.780 44 S HN 0.293 8.470 8.310 -0.058 0.098 0.514 45 A N -0.463 122.267 122.820 -0.150 0.000 2.599 45 A HA 0.501 4.734 4.320 -0.145 0.000 0.290 45 A C -3.259 174.260 177.584 -0.107 0.000 1.101 45 A CA -1.882 50.017 52.037 -0.230 0.000 0.674 45 A CB 0.928 19.563 19.000 -0.608 0.000 1.277 45 A HN -0.877 7.213 8.150 -0.114 -0.008 0.419 46 P HA 0.050 4.509 4.420 0.065 0.000 0.274 46 P C -1.391 176.047 177.300 0.230 0.000 1.231 46 P CA -0.247 62.916 63.100 0.105 0.000 0.790 46 P CB 1.248 33.018 31.700 0.118 0.000 0.951 47 A N 0.318 123.226 122.820 0.146 0.000 2.454 47 A HA -0.060 4.527 4.320 0.184 -0.156 0.260 47 A C 0.193 177.827 177.584 0.083 0.000 1.106 47 A CA 0.310 52.425 52.037 0.130 0.000 0.780 47 A CB 0.022 19.056 19.000 0.055 0.000 1.044 47 A HN 0.197 8.401 8.150 0.090 0.000 0.498 48 I N -3.596 116.992 120.570 0.029 0.000 3.956 48 I HA 0.217 4.358 4.170 -0.048 0.000 0.333 48 I C 1.017 177.083 176.117 -0.085 0.000 1.302 48 I CA -0.325 60.929 61.300 -0.078 0.000 1.122 48 I CB 0.533 38.383 38.000 -0.250 0.000 1.013 48 I HN -0.126 8.120 8.210 0.060 0.000 0.405 49 D N 3.352 123.717 120.400 -0.058 0.000 2.200 49 D HA -0.362 4.218 4.640 -0.099 0.000 0.192 49 D C 0.086 176.316 176.300 -0.117 0.000 1.008 49 D CA 3.502 57.453 54.000 -0.082 0.000 0.872 49 D CB 0.245 41.016 40.800 -0.048 0.000 0.923 49 D HN -0.119 8.194 8.370 -0.019 0.046 0.447 50 K N -6.282 114.055 120.400 -0.106 0.000 2.699 50 K HA 0.295 4.535 4.320 -0.132 0.000 0.210 50 K C -0.375 176.134 176.600 -0.152 0.000 1.076 50 K CA -1.233 54.979 56.287 -0.125 0.000 1.109 50 K CB -0.792 31.641 32.500 -0.111 0.000 0.862 50 K HN -0.301 7.882 8.250 -0.087 0.015 0.470 51 A N 1.909 124.649 122.820 -0.133 0.000 1.902 51 A HA -0.252 3.933 4.320 -0.225 0.000 0.217 51 A C 1.289 178.806 177.584 -0.111 0.000 1.181 51 A CA 3.758 55.719 52.037 -0.126 0.000 0.623 51 A CB -0.533 18.453 19.000 -0.024 0.000 0.818 51 A HN 0.588 8.505 8.150 -0.118 0.163 0.443 52 G N -3.895 104.852 108.800 -0.089 0.000 2.485 52 G HA2 -0.359 3.676 3.960 -0.020 0.000 0.221 52 G HA3 -0.359 3.927 3.960 -0.086 -0.378 0.221 52 G C 0.245 175.100 174.900 -0.074 0.000 1.115 52 G CA 1.674 46.735 45.100 -0.065 0.000 0.751 52 G HN -0.189 8.036 8.290 -0.109 0.000 0.567 53 A N -0.401 122.352 122.820 -0.113 0.000 1.878 53 A HA -0.146 4.126 4.320 -0.079 0.000 0.213 53 A C 1.385 178.880 177.584 -0.148 0.000 1.192 53 A CA 1.651 53.622 52.037 -0.110 0.000 0.619 53 A CB -0.004 18.929 19.000 -0.111 0.000 0.837 53 A HN -0.679 7.234 8.150 -0.134 0.157 0.446 54 N N -2.139 116.395 118.700 -0.276 0.000 2.043 54 N HA -0.183 4.342 4.740 -0.358 0.000 0.193 54 N C 0.083 175.381 175.510 -0.353 0.000 1.037 54 N CA 2.387 55.130 53.050 -0.511 0.000 0.851 54 N CB 0.920 38.756 38.487 -1.086 0.000 1.027 54 N HN -0.497 7.645 8.380 -0.276 0.072 0.422 55 Y N -3.973 116.318 120.300 -0.014 0.000 2.512 55 Y HA 0.253 4.800 4.550 -0.006 0.000 0.348 55 Y C -1.334 174.560 175.900 -0.010 0.000 0.990 55 Y CA -2.106 55.989 58.100 -0.008 0.000 1.033 55 Y CB 2.567 41.024 38.460 -0.004 0.000 1.259 55 Y HN 0.217 8.399 8.280 -0.162 0.000 0.461 56 S N -0.322 115.472 115.700 0.157 0.000 2.614 56 S HA 0.108 4.614 4.470 0.060 0.000 0.265 56 S C 1.502 176.149 174.600 0.077 0.000 1.303 56 S CA -0.401 57.848 58.200 0.082 0.000 1.000 56 S CB 1.461 64.695 63.200 0.056 0.000 0.935 56 S HN 0.095 8.506 8.310 0.170 0.000 0.551 57 E N 4.868 125.099 120.200 0.053 0.000 2.114 57 E HA -0.418 3.967 4.350 0.058 0.000 0.199 57 E C 1.782 178.408 176.600 0.043 0.000 1.008 57 E CA 3.827 60.257 56.400 0.050 0.000 0.810 57 E CB -1.115 28.611 29.700 0.043 0.000 0.739 57 E HN 0.645 9.030 8.360 0.041 0.000 0.456 58 E N -1.065 119.155 120.200 0.034 0.000 2.097 58 E HA -0.312 4.049 4.350 0.019 0.000 0.196 58 E C 2.768 179.376 176.600 0.013 0.000 1.000 58 E CA 3.169 59.582 56.400 0.021 0.000 0.804 58 E CB -0.525 29.185 29.700 0.017 0.000 0.740 58 E HN 0.541 8.920 8.360 0.034 0.001 0.454 59 E N -0.992 119.217 120.200 0.016 0.000 2.051 59 E HA -0.181 4.141 4.350 -0.047 0.000 0.189 59 E C 2.517 179.109 176.600 -0.015 0.000 0.979 59 E CA 2.361 58.747 56.400 -0.023 0.000 0.803 59 E CB -0.106 29.572 29.700 -0.036 0.000 0.761 59 E HN -0.502 7.753 8.360 0.039 0.129 0.451 60 I N 0.262 120.861 120.570 0.047 0.000 2.179 60 I HA -0.529 3.683 4.170 0.069 0.000 0.242 60 I C 1.819 177.961 176.117 0.040 0.000 1.088 60 I CA 4.449 65.789 61.300 0.066 0.000 1.357 60 I CB -0.272 37.788 38.000 0.100 0.000 1.051 60 I HN 0.387 8.641 8.210 0.074 0.000 0.409 61 L N 0.314 121.559 121.223 0.037 0.000 1.990 61 L HA -0.452 3.910 4.340 0.036 0.000 0.213 61 L C 1.084 177.963 176.870 0.016 0.000 1.072 61 L CA 3.599 58.456 54.840 0.029 0.000 0.755 61 L CB -0.801 41.275 42.059 0.028 0.000 0.889 61 L HN 0.476 8.618 8.230 0.041 0.112 0.432 62 D N -0.696 119.706 120.400 0.003 0.000 2.106 62 D HA -0.375 4.263 4.640 -0.004 0.000 0.191 62 D C 2.550 178.844 176.300 -0.010 0.000 0.997 62 D CA 3.804 57.799 54.000 -0.008 0.000 0.834 62 D CB 0.156 40.942 40.800 -0.023 0.000 0.956 62 D HN -0.581 7.790 8.370 0.003 0.000 0.448 63 I N -0.545 120.015 120.570 -0.016 0.000 2.163 63 I HA -0.548 3.754 4.170 -0.017 -0.142 0.243 63 I C 2.305 178.433 176.117 0.019 0.000 1.085 63 I CA 4.105 65.400 61.300 -0.008 0.000 1.347 63 I CB 0.081 38.073 38.000 -0.014 0.000 1.044 63 I HN 0.099 8.187 8.210 -0.025 0.106 0.408 64 I N -0.945 119.641 120.570 0.028 0.000 2.179 64 I HA -0.554 3.644 4.170 0.047 0.000 0.242 64 I C 2.351 178.483 176.117 0.025 0.000 1.088 64 I CA 4.590 65.911 61.300 0.035 0.000 1.357 64 I CB -0.097 37.926 38.000 0.037 0.000 1.051 64 I HN 0.114 8.160 8.210 0.026 0.180 0.409 65 L N -2.868 118.365 121.223 0.017 0.000 2.201 65 L HA -0.252 4.095 4.340 0.012 0.000 0.212 65 L C 0.857 177.732 176.870 0.008 0.000 1.105 65 L CA 2.383 57.230 54.840 0.011 0.000 0.775 65 L CB 0.191 42.255 42.059 0.008 0.000 0.913 65 L HN 0.168 8.407 8.230 0.016 0.000 0.440 66 N N -5.758 112.945 118.700 0.006 0.000 2.241 66 N HA 0.101 4.843 4.740 0.002 0.000 0.238 66 N C 0.068 175.581 175.510 0.004 0.000 1.244 66 N CA -0.664 52.386 53.050 0.002 0.000 0.880 66 N CB 1.289 39.773 38.487 -0.006 0.000 1.179 66 N HN -0.262 7.973 8.380 0.007 0.149 0.513 67 G N -0.006 108.802 108.800 0.013 0.000 2.551 67 G HA2 -0.479 3.595 3.960 0.037 0.000 0.383 67 G HA3 -0.479 3.633 3.960 0.024 -0.138 0.383 67 G C -2.126 172.783 174.900 0.016 0.000 1.370 67 G CA 1.075 46.189 45.100 0.023 0.000 0.940 67 G HN -0.637 7.574 8.290 0.016 0.089 0.524 68 Q N -1.716 118.095 119.800 0.019 0.000 2.766 68 Q HA 0.008 4.348 4.340 -0.000 0.000 0.240 68 Q C -0.186 175.824 176.000 0.016 0.000 0.993 68 Q CA -0.389 55.422 55.803 0.012 0.000 1.006 68 Q CB 2.086 30.833 28.738 0.014 0.000 1.804 68 Q HN 0.013 8.194 8.270 0.023 0.103 0.464 69 G N 6.320 115.126 108.800 0.009 0.000 2.678 69 G HA2 -0.415 3.548 3.960 0.004 0.000 0.362 69 G HA3 -0.415 3.551 3.960 0.010 0.000 0.362 69 G C 0.033 174.936 174.900 0.006 0.000 1.169 69 G CA 1.388 46.493 45.100 0.008 0.000 0.933 69 G HN 0.264 8.556 8.290 0.003 0.000 0.587 70 G N 0.414 109.217 108.800 0.004 0.000 2.484 70 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.218 70 G HA3 -0.172 3.783 3.960 -0.009 0.000 0.218 70 G C -0.063 174.838 174.900 0.001 0.000 1.130 70 G CA -0.249 44.850 45.100 -0.002 0.000 0.784 70 G HN 0.103 8.396 8.290 0.005 0.000 0.543 71 M N 3.862 123.468 119.600 0.011 0.000 2.307 71 M HA 0.283 4.774 4.480 0.017 0.000 0.346 71 M C -2.169 174.145 176.300 0.024 0.000 1.552 71 M CA -1.812 53.504 55.300 0.025 0.000 1.116 71 M CB 0.804 33.440 32.600 0.059 0.000 1.889 71 M HN -0.175 8.082 8.290 0.016 0.043 0.460 72 P HA 0.185 4.612 4.420 0.012 0.000 0.282 72 P C -0.864 176.449 177.300 0.021 0.000 1.262 72 P CA -0.631 62.479 63.100 0.017 0.000 0.773 72 P CB 0.929 32.636 31.700 0.013 0.000 0.879 73 G N 0.471 109.281 108.800 0.016 0.000 2.441 73 G HA2 -0.198 3.820 3.960 0.022 0.000 0.243 73 G HA3 -0.198 3.715 3.960 0.011 0.054 0.243 73 G C 0.010 174.918 174.900 0.015 0.000 1.281 73 G CA -0.210 44.900 45.100 0.016 0.000 0.854 73 G HN -0.039 8.259 8.290 0.012 0.000 0.560 74 G N 4.242 113.052 108.800 0.016 0.000 2.212 74 G HA2 -0.362 3.718 3.960 0.013 0.000 0.255 74 G HA3 -0.362 3.604 3.960 0.010 0.000 0.255 74 G C -0.265 174.644 174.900 0.015 0.000 1.062 74 G CA 0.145 45.253 45.100 0.013 0.000 0.815 74 G HN 0.092 8.353 8.290 0.020 0.041 0.497 75 I N -1.125 119.459 120.570 0.022 0.000 2.179 75 I HA -0.409 3.773 4.170 0.020 0.000 0.242 75 I C -0.953 175.174 176.117 0.016 0.000 1.088 75 I CA 2.735 64.050 61.300 0.024 0.000 1.357 75 I CB 0.425 38.450 38.000 0.041 0.000 1.051 75 I HN -0.567 7.660 8.210 0.028 0.000 0.409 76 A N -5.448 117.381 122.820 0.015 0.000 2.312 76 A HA 0.265 4.719 4.320 -0.000 -0.134 0.328 76 A C -2.058 175.529 177.584 0.005 0.000 1.158 76 A CA -1.525 50.515 52.037 0.005 0.000 0.821 76 A CB 1.719 20.720 19.000 0.002 0.000 1.170 76 A HN -0.177 7.986 8.150 0.021 0.000 0.490 77 K N 0.145 120.545 120.400 -0.000 0.000 2.509 77 K HA 0.196 4.518 4.320 0.003 0.000 0.266 77 K C -0.075 176.523 176.600 -0.003 0.000 0.987 77 K CA -1.015 55.272 56.287 0.000 0.000 0.868 77 K CB 3.965 36.465 32.500 0.000 0.000 1.421 77 K HN 0.246 8.493 8.250 -0.005 0.000 0.444 78 G N -0.320 108.479 108.800 -0.002 0.000 2.698 78 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.233 78 G HA3 -0.299 3.657 3.960 -0.006 0.000 0.233 78 G C 0.124 175.022 174.900 -0.003 0.000 1.352 78 G CA -0.167 44.931 45.100 -0.003 0.000 0.879 78 G HN -0.186 8.104 8.290 0.000 0.000 0.567 79 A N 0.090 122.907 122.820 -0.005 0.000 2.084 79 A HA -0.311 4.010 4.320 0.000 0.000 0.221 79 A C 1.442 179.020 177.584 -0.011 0.000 1.161 79 A CA 2.411 54.445 52.037 -0.005 0.000 0.653 79 A CB -0.207 18.788 19.000 -0.007 0.000 0.802 79 A HN 0.306 8.453 8.150 -0.006 0.000 0.457 80 E N -0.554 119.635 120.200 -0.018 0.000 2.055 80 E HA -0.477 3.846 4.350 -0.045 0.000 0.209 80 E C 1.711 178.300 176.600 -0.018 0.000 1.036 80 E CA 3.105 59.487 56.400 -0.029 0.000 0.849 80 E CB -0.374 29.309 29.700 -0.028 0.000 0.767 80 E HN 0.050 8.359 8.360 -0.016 0.041 0.461 81 A N -1.730 121.088 122.820 -0.003 0.000 1.877 81 A HA -0.427 3.900 4.320 0.012 0.000 0.216 81 A C 1.908 179.506 177.584 0.023 0.000 1.186 81 A CA 3.412 55.456 52.037 0.011 0.000 0.620 81 A CB -0.753 18.255 19.000 0.013 0.000 0.822 81 A HN -0.224 7.924 8.150 -0.004 0.000 0.443 82 E N -0.598 119.614 120.200 0.020 0.000 2.021 82 E HA -0.519 3.852 4.350 0.034 0.000 0.200 82 E C 2.235 178.862 176.600 0.044 0.000 1.015 82 E CA 3.292 59.709 56.400 0.029 0.000 0.824 82 E CB -0.129 29.583 29.700 0.020 0.000 0.762 82 E HN -0.681 7.686 8.360 0.011 0.000 0.454 83 A N -0.787 122.049 122.820 0.026 0.000 1.892 83 A HA -0.307 4.046 4.320 0.054 0.000 0.218 83 A C 2.252 179.881 177.584 0.073 0.000 1.188 83 A CA 3.324 55.380 52.037 0.030 0.000 0.631 83 A CB -0.663 18.320 19.000 -0.027 0.000 0.822 83 A HN 0.338 8.387 8.150 0.008 0.106 0.447 84 V N -0.055 119.882 119.914 0.039 0.000 2.231 84 V HA -0.590 3.588 4.120 0.096 0.000 0.248 84 V C 1.919 178.150 176.094 0.228 0.000 1.054 84 V CA 4.000 66.366 62.300 0.110 0.000 1.015 84 V CB -0.835 31.015 31.823 0.045 0.000 0.638 84 V HN 0.064 8.255 8.190 0.002 0.000 0.444 85 A N -1.276 121.626 122.820 0.136 0.000 1.873 85 A HA -0.448 3.940 4.320 0.114 0.000 0.218 85 A C 1.987 179.647 177.584 0.126 0.000 1.193 85 A CA 3.400 55.507 52.037 0.116 0.000 0.629 85 A CB -1.006 18.038 19.000 0.074 0.000 0.826 85 A HN 0.289 8.493 8.150 0.091 0.000 0.447 86 A N -1.783 121.114 122.820 0.128 0.000 1.873 86 A HA -0.235 4.132 4.320 0.078 0.000 0.215 86 A C 1.569 179.248 177.584 0.159 0.000 1.186 86 A CA 2.681 54.787 52.037 0.114 0.000 0.616 86 A CB -0.703 18.354 19.000 0.096 0.000 0.823 86 A HN 0.216 8.437 8.150 0.117 0.000 0.442 87 W N -0.100 121.197 121.300 -0.004 0.000 2.335 87 W HA -0.433 4.223 4.660 -0.006 0.000 0.311 87 W C 1.847 178.360 176.519 -0.010 0.000 1.213 87 W CA 4.248 61.589 57.345 -0.007 0.000 1.274 87 W CB -0.037 29.419 29.460 -0.008 0.000 1.148 87 W HN 0.116 8.401 8.180 0.353 0.107 0.498 88 L N -1.882 119.413 121.223 0.119 0.000 2.083 88 L HA -0.528 3.579 4.340 -0.389 0.000 0.209 88 L C 2.604 179.408 176.870 -0.110 0.000 1.083 88 L CA 3.582 58.359 54.840 -0.106 0.000 0.752 88 L CB -0.338 41.741 42.059 0.033 0.000 0.899 88 L HN 0.447 8.796 8.230 0.380 0.109 0.433 89 A N -1.110 121.694 122.820 -0.026 0.000 1.917 89 A HA -0.308 3.996 4.320 -0.026 0.000 0.219 89 A C 2.165 179.705 177.584 -0.074 0.000 1.182 89 A CA 2.763 54.782 52.037 -0.030 0.000 0.633 89 A CB -0.764 18.241 19.000 0.009 0.000 0.819 89 A HN 0.168 8.141 8.150 0.035 0.197 0.448 90 E N -2.626 117.514 120.200 -0.101 0.000 2.106 90 E HA -0.199 4.095 4.350 -0.095 0.000 0.192 90 E C 0.755 177.228 176.600 -0.212 0.000 0.984 90 E CA 1.696 58.014 56.400 -0.137 0.000 0.806 90 E CB 0.408 30.033 29.700 -0.126 0.000 0.750 90 E HN -0.534 7.697 8.360 -0.078 0.082 0.458 91 K N 0.090 120.293 120.400 -0.329 0.000 2.315 91 K HA -0.100 4.028 4.320 -0.320 0.000 0.291 91 K C -1.191 175.274 176.600 -0.225 0.000 1.074 91 K CA 0.231 56.305 56.287 -0.356 0.000 0.936 91 K CB -0.276 31.871 32.500 -0.589 0.000 1.049 91 K HN -0.476 7.430 8.250 -0.357 0.130 0.471 92 K N 0.000 120.297 120.400 -0.171 0.000 0.000 92 K HA 0.000 4.242 4.320 -0.130 0.000 0.000 92 K CA 0.000 56.210 56.287 -0.128 0.000 0.000 92 K CB 0.000 32.438 32.500 -0.103 0.000 0.000 92 K HN 0.000 8.148 8.250 -0.170 0.000 0.000