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 2kop_1_A DATA FIRST_RESID 1 DATA SEQUENCE AATQEEIVAG LAEIVNEIAG IPVEDVKLDK SFTDDLDVDS LSMVEVVVAA DATA SEQUENCE EERFDVKIPD DDVKNLKTVG DATKYILDHQ A 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 A HA 0.000 4.379 4.320 0.098 0.000 0.244 1 A C 0.000 177.613 177.584 0.048 0.000 1.274 1 A CA 0.000 52.084 52.037 0.077 0.000 0.836 1 A CB 0.000 19.033 19.000 0.055 0.000 0.831 2 A N 2.527 125.370 122.820 0.039 0.000 1.976 2 A HA 0.396 4.724 4.320 0.015 0.000 0.199 2 A C -1.048 176.532 177.584 -0.006 0.000 2.152 2 A CA 0.833 52.878 52.037 0.014 0.000 1.086 2 A CB 1.859 20.866 19.000 0.013 0.000 1.181 2 A HN 0.771 9.339 8.150 0.049 -0.388 0.642 3 T N -5.025 109.511 114.554 -0.031 0.000 2.674 3 T HA 0.006 4.334 4.350 -0.038 0.000 0.298 3 T C -0.591 174.052 174.700 -0.095 0.000 1.775 3 T CA -0.644 61.428 62.100 -0.047 0.000 0.960 3 T CB 0.060 68.909 68.868 -0.031 0.000 1.976 3 T HN -0.974 7.241 8.240 -0.042 0.000 0.459 4 Q N 1.509 121.257 119.800 -0.087 0.000 2.133 4 Q HA -0.404 3.846 4.340 -0.151 0.000 0.208 4 Q C 1.081 177.003 176.000 -0.130 0.000 0.991 4 Q CA 4.179 59.915 55.803 -0.112 0.000 0.867 4 Q CB -0.399 28.298 28.738 -0.069 0.000 0.911 4 Q HN 0.515 8.750 8.270 -0.059 0.000 0.417 5 E N -3.211 116.937 120.200 -0.086 0.000 2.267 5 E HA -0.240 4.072 4.350 -0.062 0.000 0.197 5 E C 1.589 178.141 176.600 -0.081 0.000 0.998 5 E CA 2.546 58.906 56.400 -0.067 0.000 0.830 5 E CB -0.836 28.842 29.700 -0.037 0.000 0.751 5 E HN 0.386 8.707 8.360 -0.066 0.000 0.491 6 E N -1.153 118.977 120.200 -0.118 0.000 2.060 6 E HA -0.109 4.226 4.350 -0.025 0.000 0.189 6 E C 1.858 178.223 176.600 -0.391 0.000 0.974 6 E CA 2.120 58.448 56.400 -0.120 0.000 0.808 6 E CB 0.784 30.452 29.700 -0.053 0.000 0.768 6 E HN -0.464 7.671 8.360 -0.121 0.152 0.453 7 I N 0.260 120.418 120.570 -0.687 0.000 2.130 7 I HA -0.488 1.539 4.170 -3.572 0.000 0.234 7 I C 1.802 177.509 176.117 -0.684 0.000 1.067 7 I CA 4.426 64.878 61.300 -1.414 0.000 1.339 7 I CB 0.197 37.727 38.000 -0.782 0.000 1.073 7 I HN -0.533 7.315 8.210 -0.427 0.105 0.405 8 V N 0.118 119.851 119.914 -0.302 0.000 2.282 8 V HA -0.565 3.529 4.120 -0.044 0.000 0.249 8 V C 1.990 178.065 176.094 -0.031 0.000 1.057 8 V CA 4.631 66.869 62.300 -0.104 0.000 1.032 8 V CB -0.436 31.338 31.823 -0.081 0.000 0.645 8 V HN 0.046 8.064 8.190 -0.287 0.000 0.447 9 A N -2.150 120.645 122.820 -0.042 0.000 1.940 9 A HA -0.302 4.032 4.320 0.023 0.000 0.219 9 A C 1.966 179.610 177.584 0.100 0.000 1.176 9 A CA 2.997 55.048 52.037 0.022 0.000 0.631 9 A CB -0.792 18.217 19.000 0.015 0.000 0.814 9 A HN 0.171 8.268 8.150 -0.088 0.000 0.446 10 G N -1.839 107.068 108.800 0.179 0.000 2.411 10 G HA2 -0.143 3.966 3.960 0.249 0.000 0.213 10 G HA3 -0.143 4.234 3.960 0.696 0.000 0.213 10 G C 1.162 176.312 174.900 0.416 0.000 1.166 10 G CA 1.257 46.589 45.100 0.386 0.000 0.802 10 G HN -0.615 7.601 8.290 0.061 0.111 0.533 11 L N 2.168 123.688 121.223 0.494 0.000 2.093 11 L HA -0.364 4.231 4.340 0.425 0.000 0.208 11 L C 1.936 178.970 176.870 0.274 0.000 1.085 11 L CA 2.586 57.678 54.840 0.420 0.000 0.755 11 L CB 0.024 42.330 42.059 0.412 0.000 0.904 11 L HN 0.595 8.923 8.230 0.357 0.116 0.435 12 A N -1.468 121.471 122.820 0.198 0.000 1.902 12 A HA -0.402 4.014 4.320 0.160 0.000 0.217 12 A C 1.851 179.507 177.584 0.119 0.000 1.181 12 A CA 3.282 55.403 52.037 0.140 0.000 0.623 12 A CB -0.819 18.230 19.000 0.080 0.000 0.818 12 A HN 0.267 8.513 8.150 0.171 0.006 0.443 13 E N -1.057 119.213 120.200 0.116 0.000 2.110 13 E HA -0.290 4.487 4.350 0.070 -0.386 0.193 13 E C 2.790 179.436 176.600 0.076 0.000 0.988 13 E CA 2.503 58.955 56.400 0.086 0.000 0.804 13 E CB -0.137 29.612 29.700 0.081 0.000 0.745 13 E HN -0.753 7.604 8.360 0.136 0.084 0.458 14 I N -0.253 120.372 120.570 0.092 0.000 2.179 14 I HA -0.385 3.804 4.170 0.032 0.000 0.242 14 I C 2.021 178.173 176.117 0.058 0.000 1.088 14 I CA 4.174 65.509 61.300 0.057 0.000 1.357 14 I CB 0.015 38.045 38.000 0.050 0.000 1.051 14 I HN 0.081 8.284 8.210 0.130 0.085 0.409 15 V N -0.091 119.881 119.914 0.097 0.000 2.759 15 V HA -0.560 3.607 4.120 0.079 0.000 0.256 15 V C 1.169 177.307 176.094 0.073 0.000 1.080 15 V CA 4.386 66.748 62.300 0.104 0.000 1.101 15 V CB -0.742 31.193 31.823 0.187 0.000 0.698 15 V HN -0.148 8.032 8.190 0.130 0.088 0.477 16 N N 0.169 118.908 118.700 0.065 0.000 2.106 16 N HA -0.296 4.732 4.740 0.045 -0.262 0.188 16 N C 2.434 177.964 175.510 0.034 0.000 1.029 16 N CA 3.388 56.466 53.050 0.046 0.000 0.848 16 N CB 0.113 38.626 38.487 0.043 0.000 1.007 16 N HN -0.105 8.171 8.380 0.075 0.149 0.423 17 E N -0.974 119.244 120.200 0.031 0.000 2.086 17 E HA -0.178 4.183 4.350 0.018 0.000 0.190 17 E C 1.591 178.200 176.600 0.015 0.000 0.975 17 E CA 2.065 58.476 56.400 0.020 0.000 0.813 17 E CB 0.212 29.921 29.700 0.015 0.000 0.768 17 E HN -0.751 7.545 8.360 0.037 0.086 0.457 18 I N -1.669 118.910 120.570 0.016 0.000 2.127 18 I HA -0.315 3.855 4.170 0.001 0.000 0.241 18 I C 0.987 177.112 176.117 0.013 0.000 1.075 18 I CA 2.509 63.814 61.300 0.008 0.000 1.334 18 I CB -0.324 37.678 38.000 0.002 0.000 1.040 18 I HN 0.270 8.386 8.210 0.021 0.107 0.405 19 A N -2.275 120.560 122.820 0.025 0.000 2.283 19 A HA 0.188 4.519 4.320 0.019 0.000 0.225 19 A C 0.212 177.811 177.584 0.025 0.000 2.109 19 A CA 0.117 52.170 52.037 0.026 0.000 0.889 19 A CB 1.925 20.948 19.000 0.039 0.000 1.437 19 A HN -0.477 7.693 8.150 0.033 0.000 0.595 20 G N -0.973 107.846 108.800 0.031 0.000 3.268 20 G HA2 -0.069 4.101 3.960 0.026 0.000 0.233 20 G HA3 -0.069 3.904 3.960 0.021 0.000 0.233 20 G C -1.043 173.874 174.900 0.029 0.000 3.485 20 G CA -0.083 45.033 45.100 0.026 0.000 0.718 20 G HN -0.498 7.816 8.290 0.040 0.000 0.371 21 I N 1.932 122.524 120.570 0.037 0.000 2.783 21 I HA 0.395 4.582 4.170 0.029 0.000 0.312 21 I C -2.076 174.059 176.117 0.030 0.000 0.988 21 I CA -3.710 57.612 61.300 0.036 0.000 1.182 21 I CB 1.902 39.934 38.000 0.053 0.000 1.368 21 I HN -0.730 7.506 8.210 0.043 0.000 0.511 22 P HA 0.198 4.631 4.420 0.021 0.000 0.292 22 P C -1.179 176.134 177.300 0.021 0.000 1.283 22 P CA -1.032 62.079 63.100 0.019 0.000 0.835 22 P CB 0.697 32.405 31.700 0.012 0.000 1.017 23 V N 4.466 124.393 119.914 0.023 0.000 2.085 23 V HA -0.122 4.017 4.120 0.032 0.000 0.282 23 V C -0.824 175.278 176.094 0.013 0.000 1.787 23 V CA 0.746 63.062 62.300 0.025 0.000 1.715 23 V CB -0.957 30.886 31.823 0.032 0.000 1.501 23 V HN 0.447 8.651 8.190 0.022 0.000 0.506 24 E N 1.050 121.253 120.200 0.005 0.000 2.629 24 E HA 0.050 4.396 4.350 -0.006 0.000 0.203 24 E C -0.568 176.023 176.600 -0.016 0.000 0.939 24 E CA 0.329 56.726 56.400 -0.005 0.000 1.439 24 E CB 1.100 30.798 29.700 -0.004 0.000 1.490 24 E HN 0.443 8.686 8.360 0.008 0.122 0.804 25 D N 0.721 121.112 120.400 -0.015 0.000 2.216 25 D HA 0.011 4.632 4.640 -0.031 0.000 0.208 25 D C 0.369 176.634 176.300 -0.058 0.000 0.960 25 D CA 3.084 57.066 54.000 -0.030 0.000 0.861 25 D CB 1.530 42.319 40.800 -0.019 0.000 0.985 25 D HN -0.362 8.006 8.370 -0.004 0.000 0.493 26 V N 0.673 120.556 119.914 -0.052 0.000 2.341 26 V HA -0.236 3.773 4.120 -0.184 0.000 0.248 26 V C -0.981 175.059 176.094 -0.090 0.000 1.107 26 V CA 0.996 63.237 62.300 -0.099 0.000 1.069 26 V CB -1.488 30.322 31.823 -0.021 0.000 1.177 26 V HN -0.369 7.809 8.190 -0.020 0.000 0.492 27 K N 6.310 126.640 120.400 -0.115 0.000 3.216 27 K HA 0.092 4.372 4.320 -0.066 0.000 0.207 27 K C -1.371 175.165 176.600 -0.106 0.000 1.115 27 K CA 0.037 56.271 56.287 -0.089 0.000 1.370 27 K CB 1.619 34.076 32.500 -0.071 0.000 1.892 27 K HN -0.264 7.902 8.250 -0.141 0.000 0.473 28 L N -4.656 116.502 121.223 -0.109 0.000 2.540 28 L HA 0.091 4.318 4.340 -0.122 0.040 0.256 28 L C -1.328 175.479 176.870 -0.106 0.000 1.001 28 L CA -0.581 54.198 54.840 -0.102 0.000 0.843 28 L CB 3.251 45.275 42.059 -0.059 0.000 1.436 28 L HN -0.246 7.924 8.230 -0.099 0.000 0.410 29 D N -2.788 117.553 120.400 -0.098 0.000 3.046 29 D HA -0.367 4.238 4.640 -0.058 0.000 0.210 29 D C -1.415 174.819 176.300 -0.110 0.000 1.124 29 D CA 1.728 55.681 54.000 -0.078 0.000 0.986 29 D CB 0.341 41.110 40.800 -0.051 0.000 1.118 29 D HN 0.233 8.693 8.370 -0.087 -0.143 0.416 30 K N -1.958 118.326 120.400 -0.193 0.000 2.227 30 K HA 0.131 4.364 4.320 -0.146 0.000 0.280 30 K C 0.648 177.076 176.600 -0.286 0.000 1.041 30 K CA -0.985 55.164 56.287 -0.230 0.000 0.905 30 K CB 0.464 32.788 32.500 -0.293 0.000 1.068 30 K HN -0.250 7.782 8.250 -0.230 0.080 0.470 31 S N 6.893 122.509 115.700 -0.140 0.000 2.954 31 S HA 0.017 4.700 4.470 0.005 -0.211 0.234 31 S C 0.578 175.222 174.600 0.074 0.000 0.978 31 S CA 0.559 58.743 58.200 -0.028 0.000 1.045 31 S CB -0.765 62.434 63.200 -0.002 0.000 0.807 31 S HN 0.715 8.960 8.310 -0.108 0.000 0.508 32 F N 0.059 120.010 119.950 0.002 0.000 2.321 32 F HA -0.645 3.887 4.527 0.008 0.000 0.211 32 F C 1.300 177.102 175.800 0.003 0.000 1.421 32 F CA 3.454 61.457 58.000 0.004 0.000 2.018 32 F CB -1.886 37.117 39.000 0.005 0.000 0.457 32 F HN 0.197 8.117 8.300 -0.412 0.133 0.242 33 T N 0.135 114.831 114.554 0.236 0.000 2.759 33 T HA -0.457 4.205 4.350 0.105 -0.249 0.269 33 T C 1.928 176.672 174.700 0.074 0.000 1.042 33 T CA 3.053 65.223 62.100 0.116 0.000 1.140 33 T CB -0.479 68.436 68.868 0.077 0.000 0.864 33 T HN 0.029 8.451 8.240 0.303 0.000 0.455 34 D N -0.493 119.948 120.400 0.068 0.000 2.162 34 D HA -0.131 4.527 4.640 0.031 0.000 0.205 34 D C 1.074 177.386 176.300 0.020 0.000 0.964 34 D CA 3.160 57.181 54.000 0.036 0.000 0.847 34 D CB 0.366 41.184 40.800 0.030 0.000 0.988 34 D HN -0.056 8.235 8.370 0.095 0.136 0.480 35 D N -2.367 118.039 120.400 0.010 0.000 2.290 35 D HA -0.068 4.567 4.640 -0.010 0.000 0.224 35 D C 1.404 177.701 176.300 -0.006 0.000 0.967 35 D CA 1.874 55.867 54.000 -0.013 0.000 0.893 35 D CB 0.536 41.307 40.800 -0.048 0.000 1.037 35 D HN -0.114 8.149 8.370 0.019 0.118 0.477 36 L N -3.459 117.764 121.223 0.001 0.000 2.109 36 L HA -0.134 4.204 4.340 -0.003 0.000 0.207 36 L C -0.280 176.608 176.870 0.031 0.000 1.086 36 L CA 1.080 55.928 54.840 0.013 0.000 0.760 36 L CB 1.182 43.262 42.059 0.035 0.000 0.910 36 L HN -0.445 7.788 8.230 0.005 0.000 0.437 37 D N -4.217 116.210 120.400 0.045 0.000 3.118 37 D HA -0.296 4.581 4.640 0.041 -0.212 0.249 37 D C -1.451 174.879 176.300 0.051 0.000 1.031 37 D CA 0.482 54.507 54.000 0.041 0.000 0.905 37 D CB -0.758 40.058 40.800 0.026 0.000 1.006 37 D HN -0.540 7.863 8.370 0.056 0.000 0.425 38 V N -0.892 119.063 119.914 0.069 0.000 2.881 38 V HA 0.171 4.323 4.120 0.053 0.000 0.316 38 V C -1.353 174.765 176.094 0.041 0.000 1.070 38 V CA -1.836 60.503 62.300 0.065 0.000 0.976 38 V CB 3.681 35.566 31.823 0.103 0.000 1.038 38 V HN -0.862 7.376 8.190 0.080 0.000 0.446 39 D N 3.752 124.166 120.400 0.023 0.000 2.339 39 D HA -0.094 4.554 4.640 0.013 0.000 0.256 39 D C 0.176 176.477 176.300 0.001 0.000 1.214 39 D CA 1.698 55.704 54.000 0.011 0.000 0.877 39 D CB 0.653 41.455 40.800 0.003 0.000 1.111 39 D HN 0.115 8.498 8.370 0.022 0.000 0.478 40 S N 5.402 121.104 115.700 0.003 0.000 2.378 40 S HA -0.348 4.117 4.470 -0.008 0.000 0.229 40 S C 1.395 175.980 174.600 -0.024 0.000 1.052 40 S CA 3.510 61.705 58.200 -0.008 0.000 1.084 40 S CB -0.317 62.882 63.200 -0.003 0.000 0.950 40 S HN 0.445 8.761 8.310 0.010 0.000 0.440 41 L N -4.097 117.114 121.223 -0.019 0.000 2.191 41 L HA -0.023 4.301 4.340 -0.027 0.000 0.212 41 L C 1.406 178.258 176.870 -0.031 0.000 1.103 41 L CA 2.377 57.203 54.840 -0.024 0.000 0.769 41 L CB -0.704 41.345 42.059 -0.017 0.000 0.908 41 L HN -0.296 7.927 8.230 -0.012 0.000 0.438 42 S N -1.339 114.344 115.700 -0.029 0.000 2.496 42 S HA -0.063 4.386 4.470 -0.033 0.000 0.224 42 S C 1.368 175.934 174.600 -0.057 0.000 0.996 42 S CA 2.368 60.548 58.200 -0.034 0.000 0.927 42 S CB 0.033 63.221 63.200 -0.020 0.000 0.774 42 S HN -0.437 7.731 8.310 -0.021 0.129 0.524 43 M N 1.677 121.235 119.600 -0.071 0.000 2.159 43 M HA -0.288 4.099 4.480 -0.155 0.000 0.263 43 M C 1.845 178.056 176.300 -0.147 0.000 1.063 43 M CA 2.944 58.166 55.300 -0.130 0.000 1.110 43 M CB -0.505 32.017 32.600 -0.129 0.000 1.374 43 M HN -0.487 7.588 8.290 -0.053 0.184 0.411 44 V N -1.233 118.620 119.914 -0.102 0.000 2.332 44 V HA -0.497 3.559 4.120 -0.106 0.000 0.248 44 V C 1.818 177.859 176.094 -0.089 0.000 1.055 44 V CA 5.072 67.317 62.300 -0.092 0.000 1.038 44 V CB -1.095 30.690 31.823 -0.064 0.000 0.651 44 V HN -0.448 7.678 8.190 -0.080 0.015 0.450 45 E N -1.064 119.090 120.200 -0.076 0.000 2.085 45 E HA -0.295 4.019 4.350 -0.060 0.000 0.194 45 E C 2.795 179.345 176.600 -0.083 0.000 0.994 45 E CA 2.979 59.339 56.400 -0.067 0.000 0.801 45 E CB -0.910 28.759 29.700 -0.052 0.000 0.743 45 E HN -0.712 7.513 8.360 -0.069 0.094 0.453 46 V N -1.770 118.082 119.914 -0.103 0.000 2.568 46 V HA -0.330 3.741 4.120 -0.082 0.000 0.253 46 V C 2.099 178.110 176.094 -0.137 0.000 1.072 46 V CA 3.579 65.806 62.300 -0.121 0.000 1.084 46 V CB -1.087 30.628 31.823 -0.180 0.000 0.676 46 V HN -0.319 7.727 8.190 -0.106 0.080 0.469 47 V N 0.206 120.031 119.914 -0.148 0.000 2.302 47 V HA -0.326 3.723 4.120 -0.119 0.000 0.243 47 V C 1.972 178.016 176.094 -0.082 0.000 1.036 47 V CA 3.851 66.078 62.300 -0.121 0.000 1.020 47 V CB -0.673 31.075 31.823 -0.126 0.000 0.657 47 V HN -0.604 7.323 8.190 -0.144 0.176 0.453 48 V N -0.277 119.588 119.914 -0.081 0.000 2.759 48 V HA -0.341 3.903 4.120 -0.056 -0.158 0.256 48 V C 1.916 177.952 176.094 -0.097 0.000 1.080 48 V CA 3.714 65.972 62.300 -0.070 0.000 1.101 48 V CB -1.342 30.447 31.823 -0.057 0.000 0.698 48 V HN -0.284 7.856 8.190 -0.085 0.000 0.477 49 A N -0.737 122.016 122.820 -0.112 0.000 1.935 49 A HA -0.121 4.119 4.320 -0.133 0.000 0.214 49 A C 1.456 178.883 177.584 -0.261 0.000 1.178 49 A CA 2.698 54.648 52.037 -0.145 0.000 0.640 49 A CB -0.913 18.023 19.000 -0.107 0.000 0.825 49 A HN 0.041 7.998 8.150 -0.101 0.132 0.447 50 A N 0.002 122.686 122.820 -0.227 0.000 1.845 50 A HA -0.381 3.494 4.320 -0.741 0.000 0.215 50 A C 1.805 179.102 177.584 -0.479 0.000 1.195 50 A CA 3.261 55.085 52.037 -0.355 0.000 0.616 50 A CB -0.389 18.693 19.000 0.137 0.000 0.832 50 A HN 0.018 7.889 8.150 -0.133 0.199 0.443 51 E N -2.535 117.583 120.200 -0.136 0.000 2.110 51 E HA -0.361 4.017 4.350 0.046 0.000 0.193 51 E C 2.492 179.024 176.600 -0.112 0.000 0.988 51 E CA 2.942 59.317 56.400 -0.043 0.000 0.804 51 E CB -0.782 28.944 29.700 0.044 0.000 0.745 51 E HN 0.276 8.588 8.360 -0.081 0.000 0.458 52 E N -2.820 117.285 120.200 -0.157 0.000 2.268 52 E HA -0.225 4.077 4.350 -0.080 0.000 0.195 52 E C 1.126 177.612 176.600 -0.191 0.000 0.995 52 E CA 1.752 58.072 56.400 -0.134 0.000 0.836 52 E CB -0.216 29.417 29.700 -0.111 0.000 0.763 52 E HN -0.666 7.598 8.360 -0.159 0.000 0.491 53 R N -2.091 118.176 120.500 -0.389 0.000 2.090 53 R HA -0.077 4.125 4.340 -0.230 0.000 0.219 53 R C 1.666 177.788 176.300 -0.296 0.000 1.100 53 R CA 2.249 58.083 56.100 -0.444 0.000 0.991 53 R CB 0.834 30.688 30.300 -0.743 0.000 0.893 53 R HN -0.625 7.191 8.270 -0.509 0.148 0.443 54 F N -4.547 115.418 119.950 0.025 0.000 2.765 54 F HA 0.185 4.727 4.527 0.024 0.000 0.302 54 F C -1.153 174.661 175.800 0.023 0.000 1.111 54 F CA -0.650 57.367 58.000 0.027 0.000 1.359 54 F CB -0.180 38.842 39.000 0.036 0.000 1.097 54 F HN -0.044 7.838 8.300 -0.696 0.000 0.577 55 D N -6.116 114.346 120.400 0.104 0.000 2.981 55 D HA -0.322 4.338 4.640 0.033 0.000 0.203 55 D C -0.664 175.682 176.300 0.077 0.000 1.049 55 D CA 1.617 55.658 54.000 0.069 0.000 1.003 55 D CB -0.532 40.309 40.800 0.068 0.000 1.085 55 D HN -0.084 8.229 8.370 0.013 0.065 0.432 56 V N -0.289 119.690 119.914 0.108 0.000 3.403 56 V HA -0.038 4.133 4.120 0.085 0.000 0.305 56 V C -2.272 173.874 176.094 0.086 0.000 1.060 56 V CA -1.691 60.671 62.300 0.103 0.000 1.053 56 V CB 1.430 33.334 31.823 0.134 0.000 1.198 56 V HN -0.764 7.453 8.190 0.146 0.061 0.447 57 K N 0.132 120.593 120.400 0.102 0.000 2.443 57 K HA 0.139 4.503 4.320 0.073 0.000 0.252 57 K C -2.011 174.684 176.600 0.159 0.000 0.933 57 K CA -1.347 55.000 56.287 0.099 0.000 0.792 57 K CB 1.936 34.485 32.500 0.081 0.000 1.185 57 K HN 0.187 8.502 8.250 0.108 0.000 0.425 58 I N 4.167 124.817 120.570 0.133 0.000 2.411 58 I HA 0.284 4.614 4.170 0.267 0.000 0.284 58 I C -1.741 174.400 176.117 0.039 0.000 1.012 58 I CA -3.289 58.095 61.300 0.140 0.000 1.119 58 I CB 0.879 38.931 38.000 0.088 0.000 1.261 58 I HN 0.082 8.340 8.210 0.080 0.000 0.448 59 P HA 0.263 4.689 4.420 0.009 0.000 0.274 59 P C -0.099 177.177 177.300 -0.040 0.000 1.246 59 P CA -0.948 62.154 63.100 0.004 0.000 0.795 59 P CB 1.166 32.880 31.700 0.023 0.000 1.006 60 D N -1.345 119.035 120.400 -0.034 0.000 2.178 60 D HA -0.398 4.207 4.640 -0.059 0.000 0.201 60 D C 1.154 177.418 176.300 -0.060 0.000 0.980 60 D CA 3.704 57.675 54.000 -0.048 0.000 0.842 60 D CB -0.561 40.218 40.800 -0.035 0.000 0.948 60 D HN 0.344 8.702 8.370 -0.020 0.000 0.472 61 D N -0.848 119.521 120.400 -0.052 0.000 2.178 61 D HA -0.208 4.402 4.640 -0.051 0.000 0.202 61 D C 1.075 177.312 176.300 -0.105 0.000 0.974 61 D CA 2.797 56.762 54.000 -0.058 0.000 0.841 61 D CB -0.308 40.473 40.800 -0.032 0.000 0.953 61 D HN 0.317 8.650 8.370 -0.035 0.016 0.478 62 D N -1.195 119.111 120.400 -0.156 0.000 2.271 62 D HA -0.004 4.457 4.640 -0.299 0.000 0.206 62 D C 2.238 178.355 176.300 -0.305 0.000 0.967 62 D CA 2.041 55.847 54.000 -0.323 0.000 0.867 62 D CB 1.000 41.447 40.800 -0.588 0.000 0.960 62 D HN -0.567 7.606 8.370 -0.117 0.127 0.509 63 V N 0.248 120.045 119.914 -0.195 0.000 2.287 63 V HA -0.451 3.567 4.120 -0.171 0.000 0.248 63 V C 1.551 177.566 176.094 -0.130 0.000 1.053 63 V CA 4.336 66.544 62.300 -0.153 0.000 1.027 63 V CB -0.119 31.639 31.823 -0.108 0.000 0.646 63 V HN 0.375 8.290 8.190 -0.156 0.182 0.447 64 K N -4.173 116.164 120.400 -0.106 0.000 2.487 64 K HA -0.162 4.119 4.320 -0.065 0.000 0.192 64 K C 0.052 176.607 176.600 -0.075 0.000 1.027 64 K CA 1.519 57.761 56.287 -0.075 0.000 1.054 64 K CB -0.689 31.777 32.500 -0.056 0.000 0.824 64 K HN -0.356 7.831 8.250 -0.104 0.000 0.510 65 N N -0.144 118.487 118.700 -0.116 0.000 2.409 65 N HA -0.051 4.645 4.740 -0.075 0.000 0.174 65 N C -1.029 174.422 175.510 -0.098 0.000 1.037 65 N CA 0.798 53.779 53.050 -0.115 0.000 0.898 65 N CB 1.488 39.866 38.487 -0.182 0.000 1.010 65 N HN -0.539 7.503 8.380 -0.154 0.246 0.445 66 L N 0.098 121.253 121.223 -0.114 0.000 2.283 66 L HA 0.107 4.434 4.340 -0.022 0.000 0.287 66 L C -0.575 176.319 176.870 0.041 0.000 1.073 66 L CA 0.105 54.923 54.840 -0.037 0.000 0.822 66 L CB -0.508 41.523 42.059 -0.046 0.000 1.186 66 L HN -0.410 7.729 8.230 -0.151 0.000 0.436 67 K N 0.923 121.366 120.400 0.072 0.000 2.348 67 K HA 0.132 4.516 4.320 0.107 0.000 0.194 67 K C -0.296 176.406 176.600 0.170 0.000 1.052 67 K CA -0.172 56.175 56.287 0.100 0.000 1.004 67 K CB 1.393 33.922 32.500 0.048 0.000 0.873 67 K HN 0.160 8.764 8.250 0.053 -0.322 0.523 68 T N -5.350 109.291 114.554 0.145 0.000 2.907 68 T HA 0.605 5.070 4.350 -0.037 -0.137 0.290 68 T C -0.034 174.714 174.700 0.081 0.000 1.066 68 T CA -2.745 59.379 62.100 0.041 0.000 1.012 68 T CB 3.840 72.681 68.868 -0.045 0.000 1.184 68 T HN -0.474 8.122 8.240 0.115 -0.286 0.522 69 V N 0.710 120.429 119.914 -0.325 0.000 3.141 69 V HA -0.140 4.163 4.120 0.305 0.000 0.265 69 V C 0.984 177.067 176.094 -0.019 0.000 1.126 69 V CA 1.226 63.424 62.300 -0.170 0.000 1.141 69 V CB 0.044 31.537 31.823 -0.550 0.000 0.743 69 V HN 0.619 8.330 8.190 -0.620 0.108 0.492 70 G N -0.754 108.019 108.800 -0.044 0.000 2.404 70 G HA2 -0.347 3.604 3.960 -0.015 0.000 0.215 70 G HA3 -0.347 3.628 3.960 -0.018 -0.027 0.215 70 G C 0.936 175.863 174.900 0.044 0.000 1.174 70 G CA 2.283 47.379 45.100 -0.007 0.000 0.780 70 G HN -0.724 7.472 8.290 -0.090 0.040 0.537 71 D N 2.840 123.278 120.400 0.063 0.000 2.087 71 D HA -0.400 4.286 4.640 0.078 0.000 0.192 71 D C 2.258 178.637 176.300 0.132 0.000 0.993 71 D CA 4.335 58.386 54.000 0.085 0.000 0.828 71 D CB -0.236 40.604 40.800 0.066 0.000 0.968 71 D HN -0.402 7.998 8.370 0.049 0.000 0.448 72 A N -0.327 122.596 122.820 0.172 0.000 1.849 72 A HA -0.443 3.976 4.320 0.165 0.000 0.217 72 A C 1.932 179.641 177.584 0.208 0.000 1.202 72 A CA 3.644 55.809 52.037 0.212 0.000 0.629 72 A CB -0.758 18.443 19.000 0.334 0.000 0.834 72 A HN 0.067 8.336 8.150 0.199 0.000 0.447 73 T N 0.732 115.373 114.554 0.146 0.000 2.720 73 T HA -0.490 3.891 4.350 0.051 0.000 0.268 73 T C 2.332 177.075 174.700 0.072 0.000 1.037 73 T CA 4.582 66.723 62.100 0.069 0.000 1.144 73 T CB -0.217 68.654 68.868 0.006 0.000 0.864 73 T HN -0.213 8.009 8.240 0.146 0.106 0.444 74 K N 1.042 121.496 120.400 0.090 0.000 2.148 74 K HA -0.246 4.106 4.320 0.052 0.000 0.204 74 K C 2.524 179.199 176.600 0.126 0.000 1.050 74 K CA 2.512 58.851 56.287 0.087 0.000 0.942 74 K CB -0.531 32.019 32.500 0.084 0.000 0.724 74 K HN -0.591 7.716 8.250 0.095 0.000 0.446 75 Y N 1.208 121.526 120.300 0.031 0.000 2.153 75 Y HA -0.300 4.267 4.550 0.029 0.000 0.289 75 Y C 1.649 177.564 175.900 0.025 0.000 1.127 75 Y CA 3.412 61.510 58.100 -0.002 0.000 1.131 75 Y CB 0.328 38.745 38.460 -0.072 0.000 0.995 75 Y HN -0.249 8.084 8.280 0.262 0.103 0.505 76 I N -0.809 119.839 120.570 0.130 0.000 2.052 76 I HA -0.715 3.513 4.170 0.096 0.000 0.235 76 I C 1.762 177.904 176.117 0.041 0.000 1.046 76 I CA 4.746 66.108 61.300 0.104 0.000 1.308 76 I CB 0.058 38.175 38.000 0.196 0.000 1.031 76 I HN 0.372 8.625 8.210 0.261 0.113 0.395 77 L N -1.726 119.516 121.223 0.032 0.000 2.013 77 L HA -0.544 4.004 4.340 0.016 -0.198 0.212 77 L C 1.156 178.032 176.870 0.010 0.000 1.073 77 L CA 3.419 58.266 54.840 0.013 0.000 0.753 77 L CB -0.238 41.818 42.059 -0.005 0.000 0.890 77 L HN 0.039 8.290 8.230 0.034 0.000 0.432 78 D N -3.639 116.768 120.400 0.012 0.000 2.264 78 D HA -0.276 4.356 4.640 -0.012 0.000 0.208 78 D C 0.972 177.256 176.300 -0.028 0.000 0.966 78 D CA 2.324 56.327 54.000 0.005 0.000 0.864 78 D CB -0.032 40.793 40.800 0.041 0.000 0.933 78 D HN -0.449 7.913 8.370 0.018 0.019 0.499 79 H N -2.360 116.583 119.070 -0.211 0.000 2.648 79 H HA 0.192 4.637 4.556 -0.185 0.000 0.265 79 H C 1.696 176.957 175.328 -0.112 0.000 0.961 79 H CA 0.840 56.753 56.048 -0.225 0.000 1.185 79 H CB 1.768 31.263 29.762 -0.444 0.000 1.449 79 H HN -0.461 7.673 8.280 0.028 0.163 0.523 80 Q N -0.933 118.889 119.800 0.037 0.000 1.969 80 Q HA -0.161 4.211 4.340 0.052 0.000 0.198 80 Q C 0.528 176.534 176.000 0.010 0.000 0.978 80 Q CA 2.576 58.403 55.803 0.040 0.000 0.830 80 Q CB 1.222 29.994 28.738 0.057 0.000 0.896 80 Q HN -0.221 7.939 8.270 0.034 0.130 0.431 81 A N 0.000 122.819 122.820 -0.001 0.000 0.000 81 A HA 0.000 4.310 4.320 -0.017 0.000 0.000 81 A CA 0.000 52.028 52.037 -0.015 0.000 0.000 81 A CB 0.000 18.998 19.000 -0.004 0.000 0.000 81 A HN 0.000 8.153 8.150 0.005 0.000 0.000