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 2krh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMARAEEHI YREIMELCFV IRTMARHRRD GKIQVTFGEL FDRYVRISDK DATA SEQUENCE VVGILMRARK HGLVHFEGEM LWQGKDDHVV ITLLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 A N 2.823 125.651 122.820 0.012 0.000 2.536 2 A HA 0.752 5.076 4.320 0.007 0.000 0.293 2 A C 0.257 177.847 177.584 0.011 0.000 1.119 2 A CA -0.522 51.521 52.037 0.010 0.000 0.654 2 A CB 0.941 19.947 19.000 0.010 0.000 1.291 2 A HN 0.423 8.582 8.150 0.015 0.000 0.439 3 M N 0.299 119.903 119.600 0.006 0.000 2.254 3 M HA -0.037 4.444 4.480 0.002 0.000 0.265 3 M C 0.616 176.923 176.300 0.011 0.000 1.066 3 M CA 0.247 55.549 55.300 0.003 0.000 1.123 3 M CB -0.764 31.832 32.600 -0.007 0.000 1.388 3 M HN 0.262 8.554 8.290 0.004 0.000 0.425 4 A N -2.561 120.268 122.820 0.014 0.000 6.343 4 A HA -0.304 4.028 4.320 0.020 0.000 0.266 4 A C 0.616 178.212 177.584 0.020 0.000 2.062 4 A CA 0.773 52.823 52.037 0.021 0.000 0.719 4 A CB -0.448 18.571 19.000 0.032 0.000 1.093 4 A HN -0.197 7.938 8.150 0.011 0.022 0.380 5 R N -0.566 119.950 120.500 0.028 0.000 2.140 5 R HA -0.114 4.236 4.340 0.017 0.000 0.213 5 R C 0.439 176.761 176.300 0.037 0.000 1.059 5 R CA -0.307 55.810 56.100 0.027 0.000 1.000 5 R CB 0.269 30.588 30.300 0.032 0.000 0.910 5 R HN 0.495 8.785 8.270 0.034 0.000 0.455 6 A N -3.113 119.741 122.820 0.056 0.000 2.745 6 A HA -0.334 4.047 4.320 0.102 0.000 0.296 6 A C 0.678 178.316 177.584 0.090 0.000 1.500 6 A CA 0.923 53.014 52.037 0.090 0.000 0.766 6 A CB -1.188 17.870 19.000 0.097 0.000 1.030 6 A HN 0.145 8.327 8.150 0.054 0.000 0.489 7 E N -1.600 118.645 120.200 0.076 0.000 2.171 7 E HA -0.420 3.974 4.350 0.073 0.000 0.197 7 E C 1.143 177.803 176.600 0.099 0.000 0.997 7 E CA 2.485 58.934 56.400 0.082 0.000 0.810 7 E CB -1.006 28.742 29.700 0.081 0.000 0.738 7 E HN 0.306 8.697 8.360 0.069 0.010 0.467 8 E N -3.001 117.254 120.200 0.093 0.000 2.216 8 E HA -0.219 4.190 4.350 0.098 0.000 0.192 8 E C 0.161 176.807 176.600 0.077 0.000 0.988 8 E CA 1.695 58.143 56.400 0.080 0.000 0.834 8 E CB -0.844 28.885 29.700 0.048 0.000 0.772 8 E HN 0.071 8.458 8.360 0.086 0.024 0.479 9 H N -1.284 117.788 119.070 0.005 0.000 2.547 9 H HA -0.087 4.457 4.556 -0.020 0.000 0.266 9 H C 0.541 175.818 175.328 -0.085 0.000 0.988 9 H CA 0.186 56.217 56.048 -0.029 0.000 1.147 9 H CB 0.261 30.005 29.762 -0.030 0.000 1.365 9 H HN -0.441 7.780 8.280 0.168 0.160 0.589 10 I N -1.957 118.639 120.570 0.043 0.000 2.333 10 I HA -0.265 3.760 4.170 -0.242 0.000 0.246 10 I C 0.059 175.896 176.117 -0.465 0.000 1.106 10 I CA 0.954 62.144 61.300 -0.183 0.000 1.411 10 I CB 0.522 38.483 38.000 -0.065 0.000 1.082 10 I HN -0.806 7.259 8.210 0.088 0.197 0.420 11 Y N -3.319 117.002 120.300 0.035 0.000 2.401 11 Y HA 0.124 4.677 4.550 0.004 0.000 0.330 11 Y C -0.255 175.663 175.900 0.030 0.000 1.071 11 Y CA -1.155 56.955 58.100 0.017 0.000 1.049 11 Y CB 2.670 41.131 38.460 0.002 0.000 1.239 11 Y HN -0.896 7.518 8.280 0.133 -0.054 0.437 12 R N 2.667 123.265 120.500 0.163 0.000 2.075 12 R HA -0.282 4.094 4.340 0.060 0.000 0.232 12 R C 1.264 177.625 176.300 0.101 0.000 1.126 12 R CA 2.475 58.631 56.100 0.094 0.000 0.963 12 R CB -0.196 30.140 30.300 0.061 0.000 0.858 12 R HN 0.438 8.803 8.270 0.157 0.000 0.435 13 E N 0.210 120.489 120.200 0.132 0.000 2.085 13 E HA -0.274 4.122 4.350 0.075 0.000 0.194 13 E C 2.094 178.752 176.600 0.097 0.000 0.994 13 E CA 3.087 59.548 56.400 0.101 0.000 0.801 13 E CB -0.558 29.206 29.700 0.106 0.000 0.743 13 E HN 0.180 8.644 8.360 0.173 0.000 0.453 14 I N -1.046 119.599 120.570 0.125 0.000 2.530 14 I HA -0.325 3.892 4.170 0.079 0.000 0.257 14 I C 1.688 177.874 176.117 0.114 0.000 1.179 14 I CA 1.633 62.999 61.300 0.111 0.000 1.440 14 I CB -1.465 36.620 38.000 0.143 0.000 1.087 14 I HN -0.046 8.263 8.210 0.177 0.007 0.440 15 M N 1.080 120.742 119.600 0.104 0.000 2.192 15 M HA -0.569 3.977 4.480 0.110 0.000 0.259 15 M C 1.753 178.135 176.300 0.137 0.000 1.071 15 M CA 4.060 59.417 55.300 0.096 0.000 1.082 15 M CB -0.399 32.223 32.600 0.036 0.000 1.373 15 M HN -0.136 8.035 8.290 0.102 0.181 0.408 16 E N -1.553 118.720 120.200 0.121 0.000 2.038 16 E HA -0.349 4.094 4.350 0.155 0.000 0.195 16 E C 2.591 179.325 176.600 0.224 0.000 1.000 16 E CA 2.844 59.337 56.400 0.155 0.000 0.803 16 E CB -0.546 29.222 29.700 0.113 0.000 0.750 16 E HN -0.215 8.170 8.360 0.096 0.033 0.448 17 L N -0.156 121.175 121.223 0.180 0.000 2.102 17 L HA 0.014 4.529 4.340 0.291 0.000 0.202 17 L C 2.173 179.148 176.870 0.175 0.000 1.076 17 L CA 2.429 57.386 54.840 0.195 0.000 0.761 17 L CB 0.799 42.921 42.059 0.106 0.000 0.921 17 L HN -0.440 7.871 8.230 0.136 0.000 0.444 18 C N -0.094 119.296 119.300 0.150 0.000 2.396 18 C HA -0.493 4.033 4.460 0.111 0.000 0.277 18 C C 1.805 176.891 174.990 0.161 0.000 1.231 18 C CA 4.907 64.007 59.018 0.137 0.000 1.775 18 C CB -1.243 26.574 27.740 0.130 0.000 2.036 18 C HN 0.424 8.737 8.230 0.138 0.000 0.484 19 F N 0.877 120.846 119.950 0.031 0.000 2.120 19 F HA -0.324 4.202 4.527 -0.003 0.000 0.300 19 F C 0.983 176.772 175.800 -0.019 0.000 1.095 19 F CA 2.945 60.946 58.000 0.000 0.000 1.249 19 F CB -0.402 38.591 39.000 -0.011 0.000 0.995 19 F HN -0.200 8.166 8.300 0.309 0.119 0.480 20 V N -1.249 118.528 119.914 -0.228 0.000 2.407 20 V HA -0.353 3.358 4.120 -0.681 0.000 0.245 20 V C 1.965 177.958 176.094 -0.168 0.000 1.041 20 V CA 2.794 64.871 62.300 -0.372 0.000 1.040 20 V CB -0.452 31.194 31.823 -0.295 0.000 0.671 20 V HN -0.334 7.767 8.190 0.027 0.105 0.455 21 I N -0.856 119.703 120.570 -0.018 0.000 2.361 21 I HA -0.438 3.746 4.170 0.023 0.000 0.251 21 I C 1.819 177.927 176.117 -0.016 0.000 1.133 21 I CA 2.263 63.573 61.300 0.016 0.000 1.413 21 I CB -1.843 36.196 38.000 0.064 0.000 1.073 21 I HN 0.012 8.180 8.210 0.037 0.064 0.424 22 R N -1.547 118.938 120.500 -0.024 0.000 2.189 22 R HA -0.227 4.214 4.340 0.006 -0.098 0.223 22 R C 1.756 178.014 176.300 -0.071 0.000 1.092 22 R CA 3.161 59.251 56.100 -0.017 0.000 0.989 22 R CB -0.305 30.016 30.300 0.034 0.000 0.876 22 R HN 0.282 8.521 8.270 -0.018 0.020 0.457 23 T N -1.921 112.546 114.554 -0.145 0.000 2.851 23 T HA -0.172 4.098 4.350 -0.132 0.000 0.262 23 T C 1.373 176.001 174.700 -0.120 0.000 1.043 23 T CA 2.864 64.866 62.100 -0.164 0.000 1.140 23 T CB -0.112 68.593 68.868 -0.272 0.000 0.872 23 T HN -0.336 7.631 8.240 -0.187 0.161 0.446 24 M N 0.458 119.995 119.600 -0.105 0.000 2.081 24 M HA -0.145 4.287 4.480 -0.080 0.000 0.261 24 M C 0.509 176.754 176.300 -0.091 0.000 1.075 24 M CA 1.612 56.865 55.300 -0.078 0.000 1.133 24 M CB 0.697 33.272 32.600 -0.043 0.000 1.330 24 M HN -0.745 7.479 8.290 -0.109 0.000 0.414 25 A N -1.783 120.982 122.820 -0.091 0.000 2.274 25 A HA 0.101 4.270 4.320 -0.252 0.000 0.309 25 A C -0.977 176.500 177.584 -0.178 0.000 1.226 25 A CA -0.743 51.187 52.037 -0.179 0.000 0.853 25 A CB 0.951 19.889 19.000 -0.103 0.000 1.146 25 A HN -0.072 8.043 8.150 -0.058 0.000 0.518 26 R N 3.877 124.220 120.500 -0.262 0.000 2.313 26 R HA -0.068 4.225 4.340 -0.077 0.000 0.199 26 R C 1.162 177.422 176.300 -0.067 0.000 0.958 26 R CA 1.395 57.413 56.100 -0.137 0.000 1.047 26 R CB -0.059 30.175 30.300 -0.111 0.000 0.955 26 R HN 0.480 8.529 8.270 -0.369 0.000 0.481 27 H N -0.375 118.705 119.070 0.017 0.000 2.489 27 H HA -0.243 4.325 4.556 0.019 0.000 0.295 27 H C 1.628 176.971 175.328 0.025 0.000 1.082 27 H CA 2.095 58.156 56.048 0.021 0.000 1.295 27 H CB -0.715 29.061 29.762 0.025 0.000 1.380 27 H HN -0.054 7.897 8.280 -0.406 0.085 0.548 28 R N -0.392 120.181 120.500 0.121 0.000 2.139 28 R HA -0.280 4.329 4.340 0.097 -0.211 0.243 28 R C 2.321 178.664 176.300 0.072 0.000 1.145 28 R CA 2.696 58.848 56.100 0.087 0.000 0.976 28 R CB -0.609 29.727 30.300 0.060 0.000 0.866 28 R HN -0.562 7.712 8.270 0.082 0.046 0.449 29 R N -2.960 117.578 120.500 0.064 0.000 2.092 29 R HA -0.199 4.167 4.340 0.043 0.000 0.231 29 R C 1.667 178.001 176.300 0.056 0.000 1.119 29 R CA 2.496 58.627 56.100 0.051 0.000 0.970 29 R CB -0.180 30.144 30.300 0.041 0.000 0.864 29 R HN -0.388 7.782 8.270 0.063 0.138 0.440 30 D N -4.735 115.709 120.400 0.074 0.000 2.240 30 D HA 0.053 4.722 4.640 0.048 0.000 0.206 30 D C 0.037 176.368 176.300 0.052 0.000 0.963 30 D CA 0.734 54.771 54.000 0.061 0.000 0.863 30 D CB 1.524 42.364 40.800 0.067 0.000 0.973 30 D HN -0.279 8.026 8.370 0.100 0.124 0.501 31 G N -2.567 106.273 108.800 0.066 0.000 2.198 31 G HA2 -0.146 3.897 3.960 0.056 0.000 0.057 31 G HA3 -0.146 3.840 3.960 0.043 0.000 0.057 31 G C -2.304 172.638 174.900 0.070 0.000 0.803 31 G CA 0.125 45.259 45.100 0.057 0.000 1.140 31 G HN 0.064 8.226 8.290 0.087 0.181 0.405 32 K N 2.344 122.776 120.400 0.053 0.000 2.494 32 K HA -0.086 4.276 4.320 0.069 0.000 0.273 32 K C -0.809 175.848 176.600 0.095 0.000 0.970 32 K CA 0.686 57.009 56.287 0.060 0.000 0.963 32 K CB -0.123 32.398 32.500 0.034 0.000 0.913 32 K HN 0.026 8.297 8.250 0.036 0.000 0.502 33 I N -0.050 120.587 120.570 0.112 0.000 2.740 33 I HA 0.201 4.529 4.170 0.262 0.000 0.303 33 I C -1.673 174.537 176.117 0.156 0.000 1.044 33 I CA -1.108 60.292 61.300 0.167 0.000 1.064 33 I CB 2.721 40.798 38.000 0.129 0.000 1.249 33 I HN 0.268 8.535 8.210 0.095 0.000 0.433 34 Q N 2.393 122.331 119.800 0.230 0.000 2.340 34 Q HA 0.731 5.284 4.340 0.127 -0.137 0.276 34 Q C -1.395 174.703 176.000 0.162 0.000 1.048 34 Q CA -0.899 55.007 55.803 0.172 0.000 0.832 34 Q CB 3.827 32.649 28.738 0.139 0.000 1.373 34 Q HN 0.169 8.654 8.270 0.358 0.000 0.409 35 V N -4.656 115.326 119.914 0.114 0.000 3.048 35 V HA 0.490 4.663 4.120 0.089 0.000 0.303 35 V C -1.715 174.437 176.094 0.098 0.000 1.214 35 V CA -1.903 60.453 62.300 0.093 0.000 0.984 35 V CB 3.921 35.788 31.823 0.074 0.000 1.054 35 V HN 0.988 9.134 8.190 0.106 0.108 0.430 36 T N -1.214 113.395 114.554 0.092 0.000 2.904 36 T HA 0.266 4.818 4.350 0.119 -0.130 0.290 36 T C 0.799 175.595 174.700 0.160 0.000 1.018 36 T CA -0.580 61.589 62.100 0.114 0.000 1.075 36 T CB 2.019 70.941 68.868 0.090 0.000 0.986 36 T HN -0.380 7.905 8.240 0.076 0.000 0.523 37 F N 5.049 125.028 119.950 0.048 0.000 2.065 37 F HA -0.429 4.129 4.527 0.052 0.000 0.298 37 F C 0.705 176.567 175.800 0.104 0.000 1.112 37 F CA 3.063 61.098 58.000 0.060 0.000 1.212 37 F CB -0.149 38.874 39.000 0.038 0.000 0.975 37 F HN 0.673 9.153 8.300 0.301 0.000 0.476 38 G N -3.087 105.538 108.800 -0.293 0.000 2.476 38 G HA2 -0.471 3.070 3.960 -0.699 0.000 0.218 38 G HA3 -0.471 3.368 3.960 -0.201 0.000 0.218 38 G C 0.971 175.781 174.900 -0.151 0.000 1.164 38 G CA 2.222 47.101 45.100 -0.368 0.000 0.768 38 G HN -0.373 7.901 8.290 -0.027 0.000 0.560 39 E N 1.737 121.913 120.200 -0.040 0.000 2.031 39 E HA -0.349 3.996 4.350 -0.008 0.000 0.193 39 E C 2.301 178.924 176.600 0.038 0.000 0.994 39 E CA 2.483 58.885 56.400 0.003 0.000 0.800 39 E CB -0.059 29.651 29.700 0.017 0.000 0.752 39 E HN -0.805 7.546 8.360 -0.015 0.000 0.447 40 L N -0.254 121.020 121.223 0.085 0.000 1.990 40 L HA -0.476 3.951 4.340 0.145 0.000 0.213 40 L C 1.871 178.862 176.870 0.202 0.000 1.072 40 L CA 3.340 58.277 54.840 0.162 0.000 0.755 40 L CB 0.080 42.261 42.059 0.204 0.000 0.889 40 L HN 0.125 8.407 8.230 0.086 0.000 0.432 41 F N -0.222 119.724 119.950 -0.006 0.000 2.069 41 F HA -0.566 4.027 4.527 0.110 0.000 0.298 41 F C 1.629 177.429 175.800 0.001 0.000 1.113 41 F CA 4.466 62.459 58.000 -0.012 0.000 1.214 41 F CB 0.037 38.880 39.000 -0.262 0.000 0.978 41 F HN 0.517 8.921 8.300 0.173 0.000 0.474 42 D N -4.373 116.106 120.400 0.131 0.000 2.311 42 D HA -0.246 4.445 4.640 0.086 0.000 0.212 42 D C 1.166 177.458 176.300 -0.013 0.000 0.972 42 D CA 3.313 57.346 54.000 0.056 0.000 0.887 42 D CB -0.027 40.791 40.800 0.031 0.000 0.915 42 D HN -0.146 8.293 8.370 0.115 0.000 0.497 43 R N -2.470 118.024 120.500 -0.010 0.000 2.156 43 R HA -0.026 4.265 4.340 -0.082 0.000 0.207 43 R C 1.909 178.136 176.300 -0.122 0.000 1.040 43 R CA 1.340 57.402 56.100 -0.064 0.000 1.013 43 R CB 0.194 30.459 30.300 -0.059 0.000 0.931 43 R HN -0.563 7.536 8.270 0.038 0.194 0.465 44 Y N 0.175 120.366 120.300 -0.181 0.000 2.395 44 Y HA -0.195 4.260 4.550 -0.158 0.000 0.293 44 Y C 2.073 177.812 175.900 -0.268 0.000 1.123 44 Y CA 3.702 61.674 58.100 -0.213 0.000 1.227 44 Y CB 0.931 39.255 38.460 -0.227 0.000 1.012 44 Y HN -0.030 8.212 8.280 0.098 0.097 0.552 45 V N -2.378 117.412 119.914 -0.207 0.000 2.568 45 V HA -0.450 3.627 4.120 -0.279 -0.124 0.253 45 V C 0.869 176.897 176.094 -0.109 0.000 1.072 45 V CA 3.707 65.877 62.300 -0.217 0.000 1.084 45 V CB -0.433 31.286 31.823 -0.174 0.000 0.676 45 V HN 0.469 8.501 8.190 -0.219 0.027 0.469 46 R N -1.777 118.660 120.500 -0.105 0.000 2.335 46 R HA -0.023 4.280 4.340 -0.063 0.000 0.223 46 R C -0.068 176.174 176.300 -0.097 0.000 0.940 46 R CA 1.208 57.256 56.100 -0.087 0.000 1.086 46 R CB 0.524 30.772 30.300 -0.087 0.000 1.073 46 R HN -0.502 7.663 8.270 -0.120 0.033 0.504 47 I N -2.460 118.045 120.570 -0.109 0.000 3.626 47 I HA 0.029 4.149 4.170 -0.083 0.000 0.256 47 I C 0.448 176.546 176.117 -0.031 0.000 1.105 47 I CA 1.224 62.462 61.300 -0.102 0.000 1.656 47 I CB 1.895 39.758 38.000 -0.228 0.000 1.672 47 I HN 0.075 8.005 8.210 -0.106 0.217 0.421 48 S N -2.363 113.353 115.700 0.026 0.000 2.670 48 S HA 0.155 4.646 4.470 0.036 0.000 0.241 48 S C -0.824 173.792 174.600 0.027 0.000 1.077 48 S CA 0.177 58.418 58.200 0.067 0.000 0.899 48 S CB 2.261 65.552 63.200 0.150 0.000 0.835 48 S HN -0.102 8.235 8.310 0.045 0.000 0.481 49 D N 0.278 120.671 120.400 -0.011 0.000 2.872 49 D HA -0.241 4.112 4.640 -0.478 0.000 0.248 49 D C -1.810 174.390 176.300 -0.167 0.000 1.104 49 D CA 1.742 55.602 54.000 -0.233 0.000 0.784 49 D CB -1.142 39.560 40.800 -0.163 0.000 1.036 49 D HN -0.163 8.170 8.370 0.089 0.091 0.426 50 K N -4.901 115.400 120.400 -0.164 0.000 3.409 50 K HA 0.034 4.413 4.320 0.098 0.000 0.141 50 K C -0.807 175.660 176.600 -0.221 0.000 0.943 50 K CA -0.315 55.937 56.287 -0.058 0.000 0.969 50 K CB -0.158 32.338 32.500 -0.006 0.000 0.637 50 K HN -0.642 7.494 8.250 -0.190 0.000 0.386 51 V N 1.165 120.831 119.914 -0.414 0.000 2.282 51 V HA -0.442 2.921 4.120 -1.261 0.000 0.249 51 V C 0.063 175.978 176.094 -0.298 0.000 1.057 51 V CA 3.826 65.716 62.300 -0.683 0.000 1.032 51 V CB -0.097 31.434 31.823 -0.487 0.000 0.645 51 V HN -0.200 7.786 8.190 -0.340 0.000 0.447 52 V N -1.675 118.198 119.914 -0.069 0.000 2.392 52 V HA -0.471 3.486 4.120 -0.271 0.000 0.249 52 V C 1.686 177.671 176.094 -0.183 0.000 1.059 52 V CA 3.934 66.133 62.300 -0.168 0.000 1.051 52 V CB -0.532 31.187 31.823 -0.173 0.000 0.658 52 V HN -0.079 8.203 8.190 0.153 0.000 0.455 53 G N -2.365 106.364 108.800 -0.118 0.000 2.421 53 G HA2 -0.145 3.764 3.960 -0.085 0.000 0.217 53 G HA3 -0.145 3.780 3.960 -0.058 0.000 0.217 53 G C 0.319 175.147 174.900 -0.121 0.000 1.143 53 G CA 1.683 46.726 45.100 -0.095 0.000 0.784 53 G HN -0.478 7.639 8.290 -0.079 0.126 0.541 54 I N 1.020 121.486 120.570 -0.172 0.000 2.500 54 I HA -0.267 3.844 4.170 -0.099 0.000 0.252 54 I C 1.734 177.751 176.117 -0.166 0.000 1.142 54 I CA 2.133 63.342 61.300 -0.153 0.000 1.451 54 I CB 0.211 38.102 38.000 -0.182 0.000 1.093 54 I HN -0.817 7.136 8.210 -0.223 0.123 0.430 55 L N -0.361 120.716 121.223 -0.242 0.000 2.129 55 L HA -0.450 3.735 4.340 -0.259 0.000 0.212 55 L C 1.891 178.617 176.870 -0.240 0.000 1.087 55 L CA 3.294 57.948 54.840 -0.311 0.000 0.757 55 L CB -0.827 40.898 42.059 -0.558 0.000 0.896 55 L HN 0.011 8.079 8.230 -0.270 0.000 0.434 56 M N -3.767 115.731 119.600 -0.170 0.000 2.202 56 M HA -0.385 4.067 4.480 -0.048 0.000 0.262 56 M C 2.328 178.581 176.300 -0.078 0.000 1.063 56 M CA 3.177 58.425 55.300 -0.086 0.000 1.097 56 M CB -0.942 31.622 32.600 -0.060 0.000 1.382 56 M HN -0.701 7.456 8.290 -0.175 0.028 0.413 57 R N -0.540 119.909 120.500 -0.086 0.000 2.066 57 R HA -0.245 4.047 4.340 -0.079 0.000 0.232 57 R C 2.570 178.818 176.300 -0.088 0.000 1.131 57 R CA 3.161 59.215 56.100 -0.077 0.000 0.955 57 R CB -0.079 30.188 30.300 -0.054 0.000 0.851 57 R HN 0.014 8.093 8.270 -0.095 0.134 0.432 58 A N -0.734 122.036 122.820 -0.082 0.000 1.930 58 A HA -0.266 4.016 4.320 -0.063 0.000 0.217 58 A C 1.682 179.226 177.584 -0.066 0.000 1.175 58 A CA 2.764 54.759 52.037 -0.070 0.000 0.627 58 A CB -0.666 18.297 19.000 -0.061 0.000 0.815 58 A HN -0.572 7.523 8.150 -0.092 0.000 0.443 59 R N -2.557 117.910 120.500 -0.056 0.000 2.159 59 R HA -0.297 4.065 4.340 0.037 0.000 0.237 59 R C 2.032 178.307 176.300 -0.042 0.000 1.131 59 R CA 2.951 59.053 56.100 0.004 0.000 0.982 59 R CB -0.275 30.075 30.300 0.084 0.000 0.868 59 R HN 0.100 8.308 8.270 -0.079 0.015 0.453 60 K N -1.837 118.495 120.400 -0.113 0.000 2.160 60 K HA -0.253 3.974 4.320 -0.154 0.000 0.206 60 K C 1.230 177.655 176.600 -0.293 0.000 1.047 60 K CA 2.355 58.512 56.287 -0.216 0.000 0.930 60 K CB -0.351 31.967 32.500 -0.304 0.000 0.720 60 K HN -0.601 7.439 8.250 -0.110 0.144 0.450 61 H N -4.068 114.919 119.070 -0.139 0.000 2.486 61 H HA 0.175 4.650 4.556 -0.136 0.000 0.284 61 H C -0.587 174.662 175.328 -0.131 0.000 1.103 61 H CA -1.110 54.823 56.048 -0.191 0.000 1.089 61 H CB -0.045 29.446 29.762 -0.451 0.000 1.603 61 H HN -0.570 7.500 8.280 -0.118 0.139 0.557 62 G N 0.507 109.317 108.800 0.018 0.000 2.363 62 G HA2 -0.337 3.635 3.960 0.019 0.000 0.286 62 G HA3 -0.337 3.628 3.960 0.007 0.000 0.286 62 G C -1.070 173.836 174.900 0.010 0.000 0.975 62 G CA 1.104 46.212 45.100 0.013 0.000 1.309 62 G HN 0.120 8.209 8.290 -0.007 0.196 0.491 63 L N -2.017 119.216 121.223 0.016 0.000 2.672 63 L HA 0.475 5.055 4.340 0.031 -0.221 0.236 63 L C -1.091 175.806 176.870 0.045 0.000 1.092 63 L CA -0.354 54.500 54.840 0.023 0.000 0.887 63 L CB 2.222 44.284 42.059 0.006 0.000 1.168 63 L HN -0.758 7.482 8.230 0.017 0.000 0.502 64 V N -8.636 111.324 119.914 0.076 0.000 2.357 64 V HA 0.146 4.335 4.120 0.114 0.000 0.284 64 V C -1.172 175.131 176.094 0.347 0.000 1.018 64 V CA -1.932 60.460 62.300 0.153 0.000 0.841 64 V CB 0.997 32.803 31.823 -0.028 0.000 0.991 64 V HN -0.967 7.270 8.190 0.077 0.000 0.437 65 H N 6.651 125.837 119.070 0.193 0.000 2.547 65 H HA -0.020 4.597 4.556 0.101 0.000 0.266 65 H C 0.508 175.922 175.328 0.143 0.000 0.988 65 H CA -0.255 55.873 56.048 0.134 0.000 1.147 65 H CB 0.656 30.459 29.762 0.069 0.000 1.365 65 H HN 0.597 9.061 8.280 0.308 0.000 0.589 66 F N -0.888 119.100 119.950 0.064 0.000 2.633 66 F HA -0.051 4.439 4.527 -0.062 0.000 0.338 66 F C -0.685 175.089 175.800 -0.044 0.000 1.206 66 F CA -0.904 57.077 58.000 -0.032 0.000 1.378 66 F CB 0.825 39.786 39.000 -0.066 0.000 1.116 66 F HN -0.545 8.077 8.300 0.685 0.089 0.615 67 E N 2.544 122.492 120.200 -0.420 0.000 2.281 67 E HA 0.113 4.111 4.350 -0.587 0.000 0.262 67 E C -0.539 175.746 176.600 -0.525 0.000 0.933 67 E CA -1.114 54.989 56.400 -0.496 0.000 0.809 67 E CB 1.179 30.732 29.700 -0.245 0.000 1.242 67 E HN -0.393 7.866 8.360 -0.169 0.000 0.418 68 G N 0.299 108.845 108.800 -0.422 0.000 2.730 68 G HA2 -0.265 3.568 3.960 -0.212 0.000 0.686 68 G HA3 -0.265 3.552 3.960 -0.238 0.000 0.686 68 G C -0.764 173.938 174.900 -0.330 0.000 1.343 68 G CA -0.096 44.825 45.100 -0.298 0.000 0.826 68 G HN 0.341 8.407 8.290 -0.373 0.000 0.582 69 E N -0.913 119.167 120.200 -0.200 0.000 2.371 69 E HA -0.135 4.144 4.350 -0.117 0.000 0.194 69 E C -0.746 175.779 176.600 -0.125 0.000 1.012 69 E CA 1.162 57.482 56.400 -0.133 0.000 0.860 69 E CB 0.391 30.035 29.700 -0.094 0.000 0.811 69 E HN 0.244 8.502 8.360 -0.169 0.000 0.502 70 M N -7.925 111.528 119.600 -0.245 0.000 3.012 70 M HA 0.220 4.547 4.480 -0.256 0.000 0.272 70 M C -2.999 172.927 176.300 -0.624 0.000 1.187 70 M CA -0.779 54.262 55.300 -0.432 0.000 0.813 70 M CB 2.359 34.552 32.600 -0.678 0.000 1.626 70 M HN -0.634 7.452 8.290 -0.265 0.045 0.507 71 L N -1.195 119.530 121.223 -0.831 0.000 2.376 71 L HA 0.359 4.485 4.340 -0.631 -0.164 0.275 71 L C -1.689 174.708 176.870 -0.789 0.000 0.987 71 L CA -0.916 53.384 54.840 -0.900 0.000 0.828 71 L CB 1.628 42.875 42.059 -1.353 0.000 1.249 71 L HN 0.014 7.759 8.230 -0.808 0.000 0.409 72 W N 3.800 125.039 121.300 -0.101 0.000 2.331 72 W HA 0.120 4.774 4.660 -0.008 0.000 0.306 72 W C -0.493 176.158 176.519 0.220 0.000 1.162 72 W CA -1.634 55.729 57.345 0.029 0.000 1.232 72 W CB 1.024 30.490 29.460 0.010 0.000 1.235 72 W HN -0.246 8.027 8.180 -0.216 -0.223 0.479 73 Q N 6.564 126.618 119.800 0.425 0.000 2.269 73 Q HA -0.410 3.969 4.340 0.065 0.000 0.300 73 Q C 0.882 176.937 176.000 0.092 0.000 1.070 73 Q CA 2.737 58.596 55.803 0.095 0.000 0.957 73 Q CB 0.285 28.843 28.738 -0.300 0.000 1.131 73 Q HN 0.510 8.995 8.270 0.359 0.000 0.377 74 G N 5.869 114.699 108.800 0.050 0.000 2.199 74 G HA2 -0.287 3.681 3.960 0.014 0.000 0.254 74 G HA3 -0.287 3.689 3.960 0.028 0.000 0.254 74 G C -0.610 174.341 174.900 0.086 0.000 0.982 74 G CA 0.144 45.271 45.100 0.045 0.000 0.632 74 G HN 0.389 8.675 8.290 -0.007 0.000 0.529 75 K N -1.524 118.978 120.400 0.170 0.000 2.410 75 K HA 0.205 4.567 4.320 0.070 0.000 0.204 75 K C 0.218 176.921 176.600 0.172 0.000 1.268 75 K CA 0.521 56.898 56.287 0.149 0.000 0.896 75 K CB 1.546 34.172 32.500 0.211 0.000 1.401 75 K HN -0.058 8.155 8.250 0.249 0.186 0.479 76 D N 0.357 120.943 120.400 0.310 0.000 2.325 76 D HA 0.220 5.147 4.640 0.479 0.000 0.225 76 D C 0.888 177.554 176.300 0.610 0.000 1.096 76 D CA 1.425 55.665 54.000 0.399 0.000 0.844 76 D CB 0.655 41.520 40.800 0.109 0.000 0.925 76 D HN 0.238 8.710 8.370 0.362 0.115 0.513 77 D N 0.727 121.432 120.400 0.508 0.000 2.221 77 D HA -0.324 4.560 4.640 0.406 0.000 0.204 77 D C 0.887 177.383 176.300 0.326 0.000 0.982 77 D CA 3.168 57.377 54.000 0.349 0.000 0.857 77 D CB -1.027 39.831 40.800 0.097 0.000 0.934 77 D HN 0.436 8.928 8.370 0.362 0.095 0.475 78 H N -2.871 116.282 119.070 0.139 0.000 2.491 78 H HA -0.068 4.535 4.556 0.079 0.000 0.290 78 H C 0.577 175.968 175.328 0.106 0.000 1.050 78 H CA 0.285 56.390 56.048 0.096 0.000 1.309 78 H CB -0.075 29.727 29.762 0.066 0.000 1.392 78 H HN -0.517 8.067 8.280 0.569 0.038 0.554 79 V N 3.186 123.021 119.914 -0.131 0.000 2.452 79 V HA -0.207 3.649 4.120 -0.441 0.000 0.286 79 V C -0.601 175.495 176.094 0.003 0.000 0.995 79 V CA 1.048 63.239 62.300 -0.181 0.000 1.116 79 V CB -0.642 31.172 31.823 -0.015 0.000 0.954 79 V HN -0.150 7.997 8.190 0.227 0.179 0.473 80 V N 8.599 128.490 119.914 -0.037 0.000 2.368 80 V HA -0.005 4.152 4.120 0.063 0.000 0.266 80 V C -0.870 175.262 176.094 0.063 0.000 1.045 80 V CA -0.150 62.167 62.300 0.029 0.000 0.899 80 V CB -0.142 31.686 31.823 0.009 0.000 1.006 80 V HN 0.055 8.173 8.190 -0.120 0.000 0.470 81 I N 9.887 130.511 120.570 0.091 0.000 2.291 81 I HA 0.065 4.308 4.170 0.122 0.000 0.292 81 I C -1.217 174.957 176.117 0.095 0.000 1.064 81 I CA -0.730 60.627 61.300 0.095 0.000 1.269 81 I CB 0.256 38.291 38.000 0.058 0.000 1.418 81 I HN 0.654 8.836 8.210 0.099 0.087 0.485 82 T N 8.835 123.457 114.554 0.113 0.000 2.753 82 T HA 0.125 4.534 4.350 0.100 0.000 0.297 82 T C -0.765 173.998 174.700 0.105 0.000 0.981 82 T CA -1.396 60.769 62.100 0.108 0.000 0.956 82 T CB 0.759 69.694 68.868 0.112 0.000 0.936 82 T HN 0.180 8.504 8.240 0.139 0.000 0.463 83 L N 9.537 130.815 121.223 0.091 0.000 2.780 83 L HA -0.297 4.087 4.340 0.074 0.000 0.275 83 L C -1.717 175.201 176.870 0.081 0.000 1.153 83 L CA 1.120 56.009 54.840 0.083 0.000 0.993 83 L CB -0.237 41.874 42.059 0.087 0.000 1.319 83 L HN 0.397 8.683 8.230 0.095 0.000 0.479 84 L N 6.520 127.788 121.223 0.074 0.000 2.328 84 L HA 0.130 4.505 4.340 0.058 0.000 0.280 84 L C -1.199 175.719 176.870 0.080 0.000 1.111 84 L CA -0.204 54.672 54.840 0.059 0.000 0.909 84 L CB -1.674 40.396 42.059 0.019 0.000 1.277 84 L HN 0.776 8.956 8.230 0.071 0.093 0.433 85 E N 0.000 120.255 120.200 0.092 0.000 2.725 85 E HA 0.000 4.458 4.350 0.180 0.000 0.291 85 E CA 0.000 56.478 56.400 0.131 0.000 0.976 85 E CB 0.000 29.793 29.700 0.154 0.000 0.812 85 E HN 0.000 8.406 8.360 0.077 0.000 0.440