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 1n9c_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 4.100 4.120 -0.034 0.000 0.000 22 V C 0.000 176.063 176.094 -0.052 0.000 0.000 22 V CA 0.000 62.279 62.300 -0.035 0.000 0.000 22 V CB 0.000 31.801 31.823 -0.036 0.000 0.000 23 D N 5.167 125.525 120.400 -0.071 0.000 2.349 23 D HA 0.038 4.634 4.640 -0.074 0.000 0.266 23 D C 0.313 176.500 176.300 -0.188 0.000 1.293 23 D CA -0.158 53.781 54.000 -0.101 0.000 0.926 23 D CB 0.878 41.623 40.800 -0.091 0.000 1.090 23 D HN 0.079 8.414 8.370 -0.059 0.000 0.502 24 A N 7.834 130.522 122.820 -0.219 0.000 1.883 24 A HA -0.399 3.765 4.320 -0.261 0.000 0.217 24 A C 1.427 178.493 177.584 -0.863 0.000 1.186 24 A CA 3.051 54.859 52.037 -0.383 0.000 0.624 24 A CB -0.130 18.756 19.000 -0.191 0.000 0.822 24 A HN 0.381 8.456 8.150 -0.124 0.000 0.444 25 E N -1.404 118.215 120.200 -0.969 0.000 2.072 25 E HA -0.328 2.870 4.350 -1.922 0.000 0.191 25 E C 1.894 178.165 176.600 -0.550 0.000 0.985 25 E CA 2.679 58.453 56.400 -1.043 0.000 0.801 25 E CB -0.288 29.147 29.700 -0.442 0.000 0.750 25 E HN -0.276 7.874 8.360 -0.565 -0.128 0.452 26 A N 0.172 122.794 122.820 -0.330 0.000 1.883 26 A HA -0.303 3.917 4.320 -0.167 0.000 0.217 26 A C 2.420 179.879 177.584 -0.208 0.000 1.186 26 A CA 3.068 54.981 52.037 -0.206 0.000 0.624 26 A CB -0.672 18.246 19.000 -0.136 0.000 0.822 26 A HN 0.283 8.721 8.150 -0.295 -0.465 0.444 27 V N -1.318 118.456 119.914 -0.233 0.000 2.231 27 V HA -0.538 3.506 4.120 -0.127 0.000 0.250 27 V C 2.171 178.138 176.094 -0.212 0.000 1.058 27 V CA 4.182 66.368 62.300 -0.189 0.000 1.022 27 V CB -0.849 30.871 31.823 -0.172 0.000 0.640 27 V HN 0.116 8.150 8.190 -0.260 0.000 0.445 28 V N -0.065 119.629 119.914 -0.367 0.000 2.358 28 V HA -0.352 3.667 4.120 -0.168 0.000 0.246 28 V C 2.687 178.684 176.094 -0.162 0.000 1.047 28 V CA 3.758 65.879 62.300 -0.298 0.000 1.035 28 V CB -0.827 30.659 31.823 -0.563 0.000 0.658 28 V HN 0.227 8.013 8.190 -0.569 0.062 0.452 29 Q N -3.506 116.179 119.800 -0.190 0.000 2.561 29 Q HA -0.187 4.125 4.340 -0.047 0.000 0.217 29 Q C 1.082 177.043 176.000 -0.065 0.000 0.980 29 Q CA 1.884 57.629 55.803 -0.096 0.000 0.927 29 Q CB -0.902 27.773 28.738 -0.104 0.000 0.980 29 Q HN 0.268 8.243 8.270 -0.310 0.110 0.525 30 Q N -4.769 114.989 119.800 -0.070 0.000 2.043 30 Q HA 0.048 4.372 4.340 -0.026 0.000 0.219 30 Q C -0.514 175.471 176.000 -0.026 0.000 0.762 30 Q CA 0.327 56.105 55.803 -0.041 0.000 0.943 30 Q CB 2.188 30.898 28.738 -0.047 0.000 1.194 30 Q HN -0.030 7.973 8.270 -0.102 0.205 0.447 31 K N -1.878 118.506 120.400 -0.027 0.000 2.436 31 K HA 0.103 4.423 4.320 0.001 0.000 0.198 31 K C 0.454 177.074 176.600 0.033 0.000 1.174 31 K CA 0.675 56.959 56.287 -0.005 0.000 0.951 31 K CB 1.252 33.740 32.500 -0.019 0.000 1.040 31 K HN 0.198 8.417 8.250 -0.051 0.000 0.536 32 C N -2.117 117.211 119.300 0.047 0.000 2.478 32 C HA 0.156 4.731 4.460 0.192 0.000 0.397 32 C C 1.707 176.807 174.990 0.182 0.000 1.360 32 C CA 0.505 59.606 59.018 0.139 0.000 2.191 32 C CB 1.944 29.734 27.740 0.083 0.000 2.654 32 C HN -0.288 7.947 8.230 0.008 0.000 0.548 33 I N -0.295 120.338 120.570 0.105 0.000 2.300 33 I HA -0.453 3.991 4.170 0.144 -0.187 0.252 33 I C 1.727 177.890 176.117 0.076 0.000 1.119 33 I CA 3.746 65.106 61.300 0.099 0.000 1.384 33 I CB -0.962 37.070 38.000 0.054 0.000 1.062 33 I HN -0.032 8.211 8.210 0.055 0.000 0.426 34 S N 0.898 116.631 115.700 0.056 0.000 2.409 34 S HA -0.417 4.066 4.470 0.022 0.000 0.237 34 S C 0.925 175.535 174.600 0.018 0.000 1.060 34 S CA 2.980 61.199 58.200 0.032 0.000 1.052 34 S CB -0.098 63.119 63.200 0.028 0.000 0.871 34 S HN 0.200 8.524 8.310 0.053 0.018 0.465 35 C N -2.413 116.897 119.300 0.017 0.000 2.553 35 C HA 0.118 4.546 4.460 -0.053 0.000 0.447 35 C C 1.047 175.981 174.990 -0.094 0.000 1.351 35 C CA 1.228 60.204 59.018 -0.070 0.000 2.354 35 C CB 0.643 28.294 27.740 -0.148 0.000 2.905 35 C HN 0.100 8.241 8.230 0.073 0.132 0.554 36 H N -0.298 118.791 119.070 0.031 0.000 2.521 36 H HA -0.153 4.425 4.556 0.036 0.000 0.286 36 H C 1.403 176.752 175.328 0.035 0.000 1.034 36 H CA 2.847 58.918 56.048 0.039 0.000 1.278 36 H CB 0.553 30.349 29.762 0.055 0.000 1.386 36 H HN 0.212 8.596 8.280 0.172 0.000 0.567 37 G N -1.328 107.542 108.800 0.117 0.000 2.690 37 G HA2 -0.232 3.785 3.960 0.052 0.000 0.686 37 G HA3 -0.232 3.768 3.960 0.067 0.000 0.686 37 G C 0.727 175.676 174.900 0.082 0.000 1.277 37 G CA -0.538 44.608 45.100 0.076 0.000 0.799 37 G HN -0.158 8.042 8.290 0.107 0.154 0.613 38 G N 0.920 109.754 108.800 0.057 0.000 2.599 38 G HA2 -0.393 3.594 3.960 0.045 0.000 0.219 38 G HA3 -0.393 3.591 3.960 0.040 0.000 0.219 38 G C 0.177 175.116 174.900 0.065 0.000 1.193 38 G CA 2.145 47.275 45.100 0.051 0.000 0.778 38 G HN 0.537 8.854 8.290 0.045 0.000 0.589 39 D N -0.685 119.754 120.400 0.065 0.000 2.349 39 D HA 0.042 4.730 4.640 0.080 0.000 0.224 39 D C -0.289 176.064 176.300 0.089 0.000 1.029 39 D CA 0.274 54.317 54.000 0.072 0.000 0.879 39 D CB 0.477 41.307 40.800 0.051 0.000 0.906 39 D HN 0.017 8.420 8.370 0.055 0.000 0.528 40 L N -6.070 115.216 121.223 0.105 0.000 4.040 40 L HA -0.328 4.310 4.340 0.175 -0.193 0.410 40 L C -0.112 176.818 176.870 0.099 0.000 1.187 40 L CA 0.563 55.478 54.840 0.125 0.000 0.956 40 L CB -1.885 40.248 42.059 0.124 0.000 2.022 40 L HN 0.046 8.120 8.230 0.104 0.218 0.897 41 T N -5.486 109.116 114.554 0.080 0.000 3.118 41 T HA -0.099 4.275 4.350 0.041 0.000 0.260 41 T C 0.609 175.348 174.700 0.065 0.000 1.139 41 T CA 0.714 62.848 62.100 0.056 0.000 1.085 41 T CB 0.133 69.025 68.868 0.040 0.000 0.934 41 T HN -0.149 8.097 8.240 0.077 0.040 0.518 42 G N 1.179 110.037 108.800 0.096 0.000 2.943 42 G HA2 -0.252 3.994 3.960 0.145 0.000 0.250 42 G HA3 -0.252 3.740 3.960 0.083 0.017 0.250 42 G C -1.251 173.674 174.900 0.041 0.000 0.996 42 G CA -0.118 45.037 45.100 0.092 0.000 1.248 42 G HN -0.377 7.937 8.290 0.118 0.047 0.589 43 A N 4.230 127.066 122.820 0.027 0.000 1.991 43 A HA 0.175 4.501 4.320 0.010 0.000 0.217 43 A C 0.474 178.044 177.584 -0.023 0.000 1.487 43 A CA 1.143 53.182 52.037 0.005 0.000 0.603 43 A CB 0.714 19.720 19.000 0.011 0.000 1.112 43 A HN -0.035 7.993 8.150 0.049 0.152 0.492 44 S N -1.749 113.920 115.700 -0.052 0.000 2.593 44 S HA 0.022 4.464 4.470 -0.047 0.000 0.217 44 S C -0.968 173.557 174.600 -0.125 0.000 0.966 44 S CA 0.827 58.985 58.200 -0.071 0.000 0.914 44 S CB 0.790 63.952 63.200 -0.063 0.000 0.776 44 S HN 0.155 8.341 8.310 -0.054 0.091 0.523 45 A N -0.936 121.774 122.820 -0.183 0.000 2.566 45 A HA 0.540 4.753 4.320 -0.177 0.000 0.292 45 A C -3.151 174.383 177.584 -0.084 0.000 1.112 45 A CA -2.694 49.177 52.037 -0.277 0.000 0.707 45 A CB 1.160 19.623 19.000 -0.895 0.000 1.302 45 A HN -0.889 7.099 8.150 -0.131 0.084 0.409 46 P HA -0.022 4.438 4.420 0.066 0.000 0.272 46 P C -1.033 176.393 177.300 0.211 0.000 1.240 46 P CA -0.162 63.005 63.100 0.112 0.000 0.791 46 P CB 1.215 32.983 31.700 0.113 0.000 0.978 47 A N -0.713 122.180 122.820 0.121 0.000 2.515 47 A HA -0.099 4.431 4.320 0.128 -0.134 0.263 47 A C 0.136 177.758 177.584 0.064 0.000 1.096 47 A CA 0.839 52.933 52.037 0.095 0.000 0.769 47 A CB -0.400 18.620 19.000 0.033 0.000 1.040 47 A HN 0.208 8.403 8.150 0.075 0.000 0.505 48 I N -3.924 116.670 120.570 0.041 0.000 4.082 48 I HA 0.313 4.444 4.170 -0.065 0.000 0.337 48 I C 1.145 177.219 176.117 -0.071 0.000 1.352 48 I CA -0.443 60.820 61.300 -0.061 0.000 1.097 48 I CB 1.179 39.064 38.000 -0.192 0.000 1.048 48 I HN 0.396 8.653 8.210 0.079 0.000 0.393 49 D N 4.077 124.457 120.400 -0.032 0.000 2.190 49 D HA -0.356 4.253 4.640 -0.052 0.000 0.200 49 D C 0.764 176.986 176.300 -0.130 0.000 0.992 49 D CA 3.876 57.843 54.000 -0.056 0.000 0.854 49 D CB -0.537 40.259 40.800 -0.007 0.000 0.936 49 D HN 0.377 8.658 8.370 0.005 0.092 0.462 50 K N -2.973 117.355 120.400 -0.120 0.000 2.372 50 K HA 0.162 4.386 4.320 -0.160 0.000 0.200 50 K C 0.443 176.930 176.600 -0.189 0.000 1.022 50 K CA -1.251 54.948 56.287 -0.147 0.000 1.125 50 K CB -0.419 32.009 32.500 -0.120 0.000 0.855 50 K HN 0.012 8.183 8.250 -0.092 0.024 0.524 51 A N 0.047 122.756 122.820 -0.185 0.000 1.986 51 A HA -0.264 3.827 4.320 -0.382 0.000 0.220 51 A C 1.229 178.712 177.584 -0.168 0.000 1.171 51 A CA 3.313 55.221 52.037 -0.215 0.000 0.640 51 A CB -0.475 18.474 19.000 -0.085 0.000 0.811 51 A HN 0.324 8.168 8.150 -0.151 0.215 0.451 52 G N -3.264 105.440 108.800 -0.160 0.000 2.448 52 G HA2 -0.280 3.721 3.960 -0.079 0.000 0.219 52 G HA3 -0.280 3.774 3.960 -0.177 -0.200 0.219 52 G C 0.312 175.142 174.900 -0.117 0.000 1.127 52 G CA 1.211 46.231 45.100 -0.133 0.000 0.766 52 G HN 0.246 8.414 8.290 -0.198 0.002 0.552 53 A N -0.159 122.573 122.820 -0.146 0.000 1.898 53 A HA -0.125 4.137 4.320 -0.096 0.000 0.214 53 A C 1.016 178.518 177.584 -0.137 0.000 1.183 53 A CA 1.947 53.910 52.037 -0.124 0.000 0.622 53 A CB 0.092 19.017 19.000 -0.124 0.000 0.824 53 A HN -0.258 7.611 8.150 -0.172 0.177 0.444 54 N N -2.546 116.005 118.700 -0.249 0.000 2.135 54 N HA -0.100 4.501 4.740 -0.232 0.000 0.186 54 N C 0.365 175.760 175.510 -0.192 0.000 1.027 54 N CA 2.536 55.359 53.050 -0.378 0.000 0.849 54 N CB 1.245 39.230 38.487 -0.836 0.000 1.002 54 N HN -0.280 7.862 8.380 -0.281 0.070 0.425 55 Y N -2.428 117.856 120.300 -0.026 0.000 2.602 55 Y HA 0.282 4.823 4.550 -0.015 0.000 0.342 55 Y C -1.598 174.286 175.900 -0.026 0.000 1.029 55 Y CA -2.352 55.736 58.100 -0.020 0.000 1.080 55 Y CB 3.134 41.586 38.460 -0.014 0.000 1.284 55 Y HN 0.192 8.263 8.280 -0.166 0.110 0.485 56 S N -1.469 114.324 115.700 0.155 0.000 2.672 56 S HA 0.298 4.796 4.470 0.047 0.000 0.276 56 S C 1.076 175.714 174.600 0.063 0.000 1.207 56 S CA -1.799 56.444 58.200 0.071 0.000 1.002 56 S CB 1.791 65.019 63.200 0.046 0.000 0.998 56 S HN 0.109 8.518 8.310 0.165 0.000 0.542 57 E N 4.007 124.229 120.200 0.037 0.000 2.097 57 E HA -0.472 3.905 4.350 0.046 0.000 0.196 57 E C 1.496 178.118 176.600 0.037 0.000 1.000 57 E CA 3.470 59.893 56.400 0.038 0.000 0.804 57 E CB -0.839 28.879 29.700 0.031 0.000 0.740 57 E HN 0.673 9.048 8.360 0.025 0.000 0.454 58 E N -0.469 119.746 120.200 0.026 0.000 2.048 58 E HA -0.386 3.974 4.350 0.016 0.000 0.202 58 E C 2.393 178.997 176.600 0.007 0.000 1.021 58 E CA 3.072 59.481 56.400 0.015 0.000 0.825 58 E CB -1.191 28.514 29.700 0.008 0.000 0.756 58 E HN 0.504 8.876 8.360 0.025 0.002 0.454 59 E N -0.252 119.948 120.200 -0.000 0.000 2.049 59 E HA -0.277 4.034 4.350 -0.064 0.000 0.198 59 E C 2.769 179.360 176.600 -0.015 0.000 1.007 59 E CA 2.646 59.021 56.400 -0.041 0.000 0.809 59 E CB -0.598 29.052 29.700 -0.083 0.000 0.749 59 E HN -0.637 7.731 8.360 0.012 0.000 0.450 60 I N -0.531 120.065 120.570 0.044 0.000 2.179 60 I HA -0.526 3.694 4.170 0.083 0.000 0.242 60 I C 1.883 178.031 176.117 0.051 0.000 1.088 60 I CA 4.212 65.556 61.300 0.073 0.000 1.357 60 I CB -0.302 37.758 38.000 0.100 0.000 1.051 60 I HN -0.165 8.081 8.210 0.060 0.000 0.409 61 L N 1.097 122.346 121.223 0.045 0.000 1.971 61 L HA -0.461 3.907 4.340 0.047 0.000 0.215 61 L C 1.438 178.323 176.870 0.025 0.000 1.072 61 L CA 3.607 58.470 54.840 0.038 0.000 0.758 61 L CB -0.762 41.316 42.059 0.032 0.000 0.889 61 L HN 0.481 8.627 8.230 0.044 0.111 0.433 62 D N -0.690 119.717 120.400 0.012 0.000 2.104 62 D HA -0.341 4.303 4.640 0.006 0.000 0.194 62 D C 2.790 179.093 176.300 0.005 0.000 0.994 62 D CA 4.166 58.167 54.000 0.002 0.000 0.830 62 D CB 0.053 40.846 40.800 -0.012 0.000 0.959 62 D HN -0.062 8.313 8.370 0.008 0.000 0.452 63 I N 0.260 120.833 120.570 0.006 0.000 2.208 63 I HA -0.464 3.834 4.170 0.008 -0.123 0.245 63 I C 2.643 178.782 176.117 0.037 0.000 1.097 63 I CA 4.086 65.396 61.300 0.017 0.000 1.363 63 I CB 0.161 38.174 38.000 0.021 0.000 1.051 63 I HN 0.042 8.175 8.210 0.002 0.078 0.413 64 I N 0.346 120.942 120.570 0.042 0.000 2.179 64 I HA -0.568 3.636 4.170 0.057 0.000 0.242 64 I C 2.105 178.243 176.117 0.034 0.000 1.088 64 I CA 4.796 66.124 61.300 0.046 0.000 1.357 64 I CB -0.174 37.855 38.000 0.048 0.000 1.051 64 I HN 0.289 8.344 8.210 0.041 0.180 0.409 65 L N -1.942 119.296 121.223 0.025 0.000 2.093 65 L HA -0.363 3.987 4.340 0.018 0.000 0.208 65 L C 1.686 178.566 176.870 0.016 0.000 1.085 65 L CA 2.782 57.633 54.840 0.018 0.000 0.755 65 L CB -0.163 41.904 42.059 0.014 0.000 0.904 65 L HN 0.052 8.297 8.230 0.025 0.000 0.435 66 N N -4.674 114.035 118.700 0.015 0.000 2.420 66 N HA -0.072 4.673 4.740 0.009 0.000 0.185 66 N C 0.469 175.988 175.510 0.016 0.000 1.033 66 N CA 1.418 54.475 53.050 0.011 0.000 0.879 66 N CB 2.863 41.352 38.487 0.004 0.000 1.071 66 N HN -0.085 8.116 8.380 0.016 0.188 0.437 67 G N -1.101 107.713 108.800 0.024 0.000 2.316 67 G HA2 -0.202 3.784 3.960 0.044 0.000 0.349 67 G HA3 -0.202 3.773 3.960 0.025 0.000 0.349 67 G C -3.139 171.780 174.900 0.032 0.000 1.274 67 G CA -0.360 44.759 45.100 0.031 0.000 1.018 67 G HN 0.062 8.248 8.290 0.025 0.119 0.486 68 Q N -0.702 119.120 119.800 0.036 0.000 2.507 68 Q HA 0.123 4.474 4.340 0.018 0.000 0.242 68 Q C 0.477 176.495 176.000 0.031 0.000 0.911 68 Q CA -0.700 55.123 55.803 0.035 0.000 1.019 68 Q CB 1.435 30.211 28.738 0.062 0.000 1.523 68 Q HN -0.249 8.042 8.270 0.035 0.000 0.459 69 G N 7.498 116.309 108.800 0.019 0.000 2.692 69 G HA2 -0.389 3.577 3.960 0.010 0.000 0.339 69 G HA3 -0.389 3.581 3.960 0.017 0.000 0.339 69 G C 0.076 174.982 174.900 0.010 0.000 1.226 69 G CA 1.046 46.155 45.100 0.014 0.000 0.979 69 G HN 0.230 8.528 8.290 0.014 0.000 0.549 70 G N 0.884 109.688 108.800 0.006 0.000 2.650 70 G HA2 -0.129 3.831 3.960 -0.001 0.000 0.214 70 G HA3 -0.129 3.825 3.960 -0.010 0.000 0.214 70 G C -0.056 174.844 174.900 0.000 0.000 1.136 70 G CA -0.480 44.619 45.100 -0.002 0.000 0.789 70 G HN 0.118 8.411 8.290 0.005 0.000 0.536 71 M N 2.858 122.465 119.600 0.012 0.000 2.246 71 M HA 0.207 4.696 4.480 0.014 0.000 0.350 71 M C -0.688 175.627 176.300 0.026 0.000 1.406 71 M CA -1.317 53.999 55.300 0.026 0.000 1.089 71 M CB 1.212 33.850 32.600 0.063 0.000 1.782 71 M HN -0.307 7.845 8.290 0.018 0.148 0.457 72 P HA -0.054 4.374 4.420 0.014 0.000 0.216 72 P C -0.033 177.281 177.300 0.022 0.000 1.153 72 P CA 0.547 63.658 63.100 0.019 0.000 0.844 72 P CB 0.212 31.921 31.700 0.016 0.000 0.787 73 G N -2.813 106.006 108.800 0.032 0.000 2.758 73 G HA2 -0.313 3.672 3.960 0.041 0.000 0.686 73 G HA3 -0.313 3.827 3.960 0.026 -0.164 0.686 73 G C -0.157 174.758 174.900 0.024 0.000 1.389 73 G CA -0.872 44.246 45.100 0.031 0.000 0.845 73 G HN -0.626 7.688 8.290 0.040 0.000 0.572 74 G N -1.643 107.170 108.800 0.022 0.000 2.168 74 G HA2 -0.469 3.542 3.960 0.016 0.000 0.257 74 G HA3 -0.469 3.499 3.960 0.013 0.000 0.257 74 G C 0.662 175.572 174.900 0.016 0.000 0.997 74 G CA 0.801 45.911 45.100 0.017 0.000 0.708 74 G HN 0.265 8.398 8.290 0.026 0.172 0.520 75 I N -1.726 118.857 120.570 0.022 0.000 2.361 75 I HA -0.291 3.888 4.170 0.015 0.000 0.251 75 I C 0.138 176.262 176.117 0.011 0.000 1.133 75 I CA 1.418 62.729 61.300 0.019 0.000 1.413 75 I CB -0.852 37.167 38.000 0.032 0.000 1.073 75 I HN -0.425 7.745 8.210 0.029 0.056 0.424 76 A N -3.305 119.522 122.820 0.012 0.000 2.414 76 A HA 0.275 4.594 4.320 -0.001 0.000 0.306 76 A C -2.788 174.801 177.584 0.009 0.000 1.054 76 A CA -0.769 51.271 52.037 0.005 0.000 0.724 76 A CB 2.706 21.708 19.000 0.003 0.000 1.267 76 A HN -0.288 7.840 8.150 0.018 0.033 0.418 77 K N -0.149 120.255 120.400 0.005 0.000 2.536 77 K HA 0.322 4.648 4.320 0.011 0.000 0.269 77 K C 0.058 176.662 176.600 0.006 0.000 0.965 77 K CA -1.331 54.960 56.287 0.007 0.000 0.860 77 K CB 3.117 35.620 32.500 0.006 0.000 1.423 77 K HN 0.213 8.463 8.250 0.001 0.000 0.438 78 G N 0.305 109.110 108.800 0.008 0.000 2.614 78 G HA2 -0.430 3.611 3.960 0.009 0.000 0.303 78 G HA3 -0.430 3.533 3.960 0.005 0.000 0.303 78 G C 0.617 175.522 174.900 0.009 0.000 1.270 78 G CA 0.841 45.945 45.100 0.007 0.000 0.988 78 G HN -0.016 8.279 8.290 0.009 0.000 0.551 79 A N 1.617 124.441 122.820 0.006 0.000 1.927 79 A HA -0.325 4.001 4.320 0.011 0.000 0.220 79 A C 2.426 180.011 177.584 0.002 0.000 1.185 79 A CA 3.056 55.096 52.037 0.005 0.000 0.639 79 A CB -0.333 18.668 19.000 0.001 0.000 0.820 79 A HN 0.290 8.443 8.150 0.004 0.000 0.451 80 E N -1.078 119.119 120.200 -0.005 0.000 2.021 80 E HA -0.423 3.911 4.350 -0.026 0.000 0.200 80 E C 2.187 178.787 176.600 0.001 0.000 1.015 80 E CA 3.620 60.013 56.400 -0.013 0.000 0.824 80 E CB -0.435 29.256 29.700 -0.015 0.000 0.762 80 E HN -0.414 7.926 8.360 -0.004 0.018 0.454 81 A N -1.029 121.799 122.820 0.012 0.000 1.930 81 A HA -0.366 3.973 4.320 0.031 0.000 0.217 81 A C 2.031 179.640 177.584 0.043 0.000 1.175 81 A CA 3.343 55.397 52.037 0.028 0.000 0.627 81 A CB -0.687 18.328 19.000 0.025 0.000 0.815 81 A HN -0.195 7.846 8.150 0.010 0.115 0.443 82 E N -0.547 119.674 120.200 0.035 0.000 2.023 82 E HA -0.493 3.884 4.350 0.045 0.000 0.196 82 E C 2.316 178.954 176.600 0.063 0.000 1.003 82 E CA 3.328 59.753 56.400 0.043 0.000 0.809 82 E CB -0.146 29.572 29.700 0.030 0.000 0.755 82 E HN 0.275 8.541 8.360 0.025 0.108 0.449 83 A N -0.268 122.584 122.820 0.053 0.000 1.865 83 A HA -0.279 4.092 4.320 0.084 0.000 0.217 83 A C 2.109 179.772 177.584 0.132 0.000 1.191 83 A CA 3.270 55.349 52.037 0.070 0.000 0.623 83 A CB -0.775 18.237 19.000 0.020 0.000 0.826 83 A HN 0.173 8.228 8.150 0.032 0.114 0.444 84 V N -0.160 119.813 119.914 0.098 0.000 2.215 84 V HA -0.595 3.647 4.120 0.204 0.000 0.249 84 V C 2.046 178.329 176.094 0.314 0.000 1.054 84 V CA 3.752 66.168 62.300 0.194 0.000 1.012 84 V CB -0.965 30.919 31.823 0.102 0.000 0.639 84 V HN 0.108 8.324 8.190 0.044 0.000 0.448 85 A N -1.421 121.504 122.820 0.176 0.000 1.892 85 A HA -0.440 3.959 4.320 0.131 0.000 0.218 85 A C 1.824 179.476 177.584 0.115 0.000 1.188 85 A CA 3.393 55.508 52.037 0.131 0.000 0.631 85 A CB -0.885 18.165 19.000 0.082 0.000 0.822 85 A HN 0.399 8.514 8.150 0.125 0.110 0.447 86 A N -1.230 121.661 122.820 0.119 0.000 1.865 86 A HA -0.293 4.057 4.320 0.051 0.000 0.217 86 A C 1.541 179.186 177.584 0.101 0.000 1.191 86 A CA 2.881 54.973 52.037 0.091 0.000 0.623 86 A CB -0.794 18.260 19.000 0.089 0.000 0.826 86 A HN 0.060 8.282 8.150 0.120 0.000 0.444 87 W N 0.058 121.355 121.300 -0.005 0.000 2.338 87 W HA -0.420 4.236 4.660 -0.007 0.000 0.304 87 W C 1.759 178.271 176.519 -0.011 0.000 1.212 87 W CA 3.905 61.245 57.345 -0.008 0.000 1.264 87 W CB -0.128 29.326 29.460 -0.009 0.000 1.142 87 W HN 0.006 8.400 8.180 0.355 0.000 0.512 88 L N -1.357 119.734 121.223 -0.219 0.000 2.017 88 L HA -0.541 3.069 4.340 -1.217 0.000 0.208 88 L C 2.935 179.588 176.870 -0.361 0.000 1.073 88 L CA 3.339 57.869 54.840 -0.518 0.000 0.745 88 L CB -0.331 41.671 42.059 -0.094 0.000 0.894 88 L HN 0.433 8.634 8.230 0.263 0.186 0.432 89 A N -1.085 121.634 122.820 -0.167 0.000 1.917 89 A HA -0.342 3.912 4.320 -0.109 0.000 0.219 89 A C 2.135 179.620 177.584 -0.164 0.000 1.182 89 A CA 2.913 54.877 52.037 -0.121 0.000 0.633 89 A CB -0.872 18.100 19.000 -0.047 0.000 0.819 89 A HN 0.312 8.413 8.150 -0.082 0.000 0.448 90 E N -2.971 117.110 120.200 -0.199 0.000 2.347 90 E HA -0.150 4.122 4.350 -0.130 0.000 0.196 90 E C 1.067 177.497 176.600 -0.283 0.000 1.008 90 E CA 1.604 57.888 56.400 -0.193 0.000 0.852 90 E CB -0.262 29.359 29.700 -0.132 0.000 0.783 90 E HN -0.151 8.015 8.360 -0.183 0.085 0.505 91 K N -2.117 118.008 120.400 -0.459 0.000 2.439 91 K HA -0.125 3.938 4.320 -0.428 0.000 0.197 91 K C -0.078 176.359 176.600 -0.273 0.000 1.041 91 K CA 0.540 56.540 56.287 -0.478 0.000 0.970 91 K CB 0.615 32.645 32.500 -0.783 0.000 0.773 91 K HN -0.367 7.370 8.250 -0.541 0.189 0.479 92 K N 0.000 120.269 120.400 -0.219 0.000 0.000 92 K HA 0.000 4.219 4.320 -0.169 0.000 0.000 92 K CA 0.000 56.191 56.287 -0.159 0.000 0.000 92 K CB 0.000 32.418 32.500 -0.137 0.000 0.000 92 K HN 0.000 8.034 8.250 -0.230 0.078 0.000