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 1ttx_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSITDVLSAD DIAAALQECR DPDTFEPQKF FQTSGLSKMS ANQVKDVFRF DATA SEQUENCE IDNDQSGYLD EEELKFFLQK FESGARELTE SETKSLMAAA DNDGDGKIGA DATA SEQUENCE EEFQEMVHS 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 M HA 0.000 4.403 4.480 -0.128 0.000 0.227 1 M C 0.000 176.140 176.300 -0.266 0.000 1.140 1 M CA 0.000 55.205 55.300 -0.159 0.000 0.988 1 M CB 0.000 32.524 32.600 -0.127 0.000 1.302 2 S N -0.353 115.176 115.700 -0.285 0.000 5.433 2 S HA 0.061 4.336 4.470 -0.324 0.000 0.146 2 S C 0.486 174.960 174.600 -0.209 0.000 1.105 2 S CA 0.885 58.863 58.200 -0.369 0.000 1.385 2 S CB -0.272 62.404 63.200 -0.874 0.000 1.966 2 S HN -0.151 8.031 8.310 -0.213 0.000 0.575 3 I N -1.254 119.186 120.570 -0.217 0.000 2.867 3 I HA 0.052 4.128 4.170 -0.156 0.000 0.265 3 I C 1.261 177.228 176.117 -0.249 0.000 1.162 3 I CA 1.424 62.578 61.300 -0.244 0.000 1.471 3 I CB 0.238 37.967 38.000 -0.451 0.000 1.123 3 I HN 0.022 8.087 8.210 -0.242 0.000 0.440 4 T N 0.190 114.611 114.554 -0.221 0.000 3.098 4 T HA -0.309 3.943 4.350 -0.163 0.000 0.266 4 T C -0.458 174.182 174.700 -0.101 0.000 1.145 4 T CA 2.698 64.708 62.100 -0.150 0.000 1.092 4 T CB -0.391 68.414 68.868 -0.104 0.000 0.908 4 T HN -0.240 7.871 8.240 -0.216 0.000 0.526 5 D N -2.002 118.337 120.400 -0.101 0.000 2.692 5 D HA 0.225 4.829 4.640 -0.060 0.000 0.290 5 D C -0.686 175.573 176.300 -0.069 0.000 1.455 5 D CA 0.460 54.417 54.000 -0.073 0.000 0.796 5 D CB 0.407 41.167 40.800 -0.065 0.000 1.131 5 D HN -0.408 7.819 8.370 -0.122 0.070 0.467 6 V N -0.441 119.425 119.914 -0.079 0.000 2.690 6 V HA 0.091 4.181 4.120 -0.051 0.000 0.240 6 V C -0.248 175.815 176.094 -0.052 0.000 1.078 6 V CA 1.249 63.511 62.300 -0.062 0.000 1.102 6 V CB 2.079 33.863 31.823 -0.064 0.000 0.800 6 V HN -0.382 7.651 8.190 -0.100 0.097 0.479 7 L N -3.547 117.641 121.223 -0.060 0.000 1.231 7 L HA -0.095 4.223 4.340 -0.036 0.000 0.068 7 L C 0.261 177.101 176.870 -0.051 0.000 1.471 7 L CA 2.187 57.000 54.840 -0.046 0.000 1.150 7 L CB -0.630 41.405 42.059 -0.040 0.000 2.354 7 L HN -0.768 7.414 8.230 -0.079 0.000 0.450 8 S N 3.347 119.002 115.700 -0.076 0.000 2.413 8 S HA -0.383 4.212 4.470 -0.039 -0.149 0.237 8 S C 1.808 176.378 174.600 -0.050 0.000 1.044 8 S CA 3.361 61.514 58.200 -0.078 0.000 1.024 8 S CB -1.193 61.905 63.200 -0.170 0.000 0.829 8 S HN 0.321 8.579 8.310 -0.087 0.000 0.475 9 A N 1.806 124.588 122.820 -0.064 0.000 1.903 9 A HA -0.448 3.868 4.320 -0.007 0.000 0.219 9 A C 2.020 179.615 177.584 0.018 0.000 1.191 9 A CA 2.868 54.894 52.037 -0.019 0.000 0.638 9 A CB -0.954 18.029 19.000 -0.029 0.000 0.823 9 A HN -0.132 7.923 8.150 -0.087 0.043 0.451 10 D N -3.119 117.285 120.400 0.007 0.000 2.117 10 D HA -0.285 4.369 4.640 0.024 0.000 0.198 10 D C 1.817 178.137 176.300 0.033 0.000 0.982 10 D CA 3.693 57.703 54.000 0.018 0.000 0.828 10 D CB 0.264 41.067 40.800 0.005 0.000 0.967 10 D HN 0.134 8.488 8.370 -0.010 0.010 0.464 11 D N 0.162 120.579 120.400 0.027 0.000 2.117 11 D HA -0.276 4.377 4.640 0.022 0.000 0.197 11 D C 2.432 178.783 176.300 0.086 0.000 0.987 11 D CA 3.897 57.916 54.000 0.033 0.000 0.829 11 D CB 0.067 40.871 40.800 0.006 0.000 0.961 11 D HN -0.770 7.530 8.370 0.011 0.077 0.460 12 I N -3.596 117.055 120.570 0.135 0.000 2.315 12 I HA -0.320 4.038 4.170 0.314 0.000 0.248 12 I C 1.462 177.689 176.117 0.185 0.000 1.117 12 I CA 3.619 65.061 61.300 0.236 0.000 1.404 12 I CB -0.486 37.701 38.000 0.311 0.000 1.071 12 I HN 0.379 8.542 8.210 0.102 0.108 0.419 13 A N -0.262 122.631 122.820 0.122 0.000 1.908 13 A HA -0.418 3.965 4.320 0.106 0.000 0.218 13 A C 1.862 179.501 177.584 0.091 0.000 1.181 13 A CA 3.064 55.159 52.037 0.096 0.000 0.627 13 A CB -1.081 17.958 19.000 0.065 0.000 0.818 13 A HN 0.007 8.151 8.150 0.100 0.067 0.445 14 A N -2.045 120.823 122.820 0.080 0.000 1.845 14 A HA -0.317 4.038 4.320 0.058 0.000 0.215 14 A C 1.840 179.481 177.584 0.094 0.000 1.195 14 A CA 2.710 54.788 52.037 0.069 0.000 0.616 14 A CB -0.613 18.414 19.000 0.044 0.000 0.832 14 A HN 0.029 8.150 8.150 0.073 0.074 0.443 15 A N -0.675 122.224 122.820 0.133 0.000 1.903 15 A HA -0.405 3.994 4.320 0.132 0.000 0.219 15 A C 1.689 179.397 177.584 0.207 0.000 1.191 15 A CA 3.049 55.202 52.037 0.193 0.000 0.638 15 A CB -0.670 18.550 19.000 0.368 0.000 0.823 15 A HN 0.185 8.302 8.150 0.130 0.111 0.451 16 L N -1.784 119.564 121.223 0.208 0.000 2.021 16 L HA -0.421 4.043 4.340 0.207 0.000 0.215 16 L C 1.358 178.305 176.870 0.129 0.000 1.074 16 L CA 3.296 58.241 54.840 0.175 0.000 0.760 16 L CB -0.323 41.824 42.059 0.147 0.000 0.889 16 L HN 0.318 8.552 8.230 0.207 0.121 0.433 17 Q N -3.774 116.087 119.800 0.101 0.000 2.123 17 Q HA -0.296 4.086 4.340 0.070 0.000 0.196 17 Q C 2.828 178.870 176.000 0.069 0.000 0.958 17 Q CA 2.755 58.603 55.803 0.074 0.000 0.841 17 Q CB 0.225 28.998 28.738 0.058 0.000 0.915 17 Q HN -0.188 8.012 8.270 0.104 0.133 0.455 18 E N 1.183 121.424 120.200 0.069 0.000 2.106 18 E HA -0.201 4.174 4.350 0.041 0.000 0.192 18 E C 1.446 178.079 176.600 0.056 0.000 0.984 18 E CA 2.237 58.667 56.400 0.050 0.000 0.806 18 E CB -0.032 29.689 29.700 0.036 0.000 0.750 18 E HN 0.298 8.704 8.360 0.077 0.000 0.458 19 C N 1.669 121.021 119.300 0.086 0.000 2.572 19 C HA 0.221 4.737 4.460 0.093 0.000 0.428 19 C C -0.174 174.903 174.990 0.145 0.000 1.269 19 C CA -0.624 58.467 59.018 0.122 0.000 1.640 19 C CB -0.361 27.475 27.740 0.160 0.000 1.977 19 C HN 0.224 8.411 8.230 0.106 0.107 0.571 20 R N 1.453 122.010 120.500 0.096 0.000 2.073 20 R HA -0.011 4.478 4.340 0.088 -0.096 0.229 20 R C -0.343 175.995 176.300 0.064 0.000 1.120 20 R CA 1.763 57.910 56.100 0.078 0.000 0.967 20 R CB 0.392 30.726 30.300 0.057 0.000 0.862 20 R HN -0.635 7.627 8.270 0.077 0.054 0.436 21 D N -0.878 119.557 120.400 0.058 0.000 2.341 21 D HA 0.319 4.978 4.640 0.032 0.000 0.245 21 D C -1.571 174.752 176.300 0.038 0.000 1.106 21 D CA -1.081 52.943 54.000 0.040 0.000 0.905 21 D CB 0.857 41.678 40.800 0.034 0.000 1.202 21 D HN -0.186 8.220 8.370 0.061 0.000 0.426 22 P HA -0.136 4.284 4.420 0.000 0.000 0.271 22 P C -1.127 176.180 177.300 0.011 0.000 1.220 22 P CA 0.843 63.947 63.100 0.007 0.000 0.768 22 P CB 0.086 31.785 31.700 -0.002 0.000 0.848 23 D N 0.048 120.453 120.400 0.008 0.000 2.873 23 D HA -0.291 4.471 4.640 -0.003 -0.124 0.228 23 D C -0.771 175.550 176.300 0.035 0.000 1.122 23 D CA 1.478 55.483 54.000 0.009 0.000 0.758 23 D CB -1.578 39.221 40.800 -0.002 0.000 1.094 23 D HN 0.487 9.146 8.370 0.000 -0.289 0.434 24 T N -1.165 113.431 114.554 0.070 0.000 3.003 24 T HA 0.120 4.501 4.350 0.051 0.000 0.261 24 T C -0.762 174.009 174.700 0.118 0.000 1.003 24 T CA 0.595 62.742 62.100 0.077 0.000 0.917 24 T CB 1.190 70.099 68.868 0.069 0.000 1.084 24 T HN -0.045 8.620 8.240 0.081 -0.376 0.522 25 F N 4.583 124.502 119.950 -0.051 0.000 2.619 25 F HA 0.010 4.516 4.527 -0.035 0.000 0.350 25 F C -0.801 174.957 175.800 -0.070 0.000 1.259 25 F CA -0.447 57.510 58.000 -0.072 0.000 1.204 25 F CB -0.086 38.827 39.000 -0.146 0.000 1.556 25 F HN 0.014 9.038 8.300 0.224 -0.589 0.650 26 E N 6.460 126.630 120.200 -0.050 0.000 2.392 26 E HA 0.076 4.425 4.350 -0.002 0.000 0.264 26 E C -0.835 175.681 176.600 -0.139 0.000 1.024 26 E CA -1.240 55.127 56.400 -0.056 0.000 0.903 26 E CB 0.648 30.323 29.700 -0.042 0.000 0.963 26 E HN -0.524 7.795 8.360 -0.067 0.000 0.432 27 P HA -0.112 4.101 4.420 -0.344 0.000 0.212 27 P C 1.479 178.656 177.300 -0.205 0.000 1.179 27 P CA 2.879 65.846 63.100 -0.221 0.000 0.898 27 P CB 0.491 32.152 31.700 -0.065 0.000 0.775 28 Q N -1.604 118.245 119.800 0.081 0.000 2.061 28 Q HA -0.469 4.165 4.340 0.491 0.000 0.204 28 Q C 2.642 178.697 176.000 0.092 0.000 0.984 28 Q CA 3.968 59.901 55.803 0.217 0.000 0.846 28 Q CB -0.777 28.055 28.738 0.155 0.000 0.902 28 Q HN 0.491 8.807 8.270 0.078 0.000 0.421 29 K N -0.498 119.901 120.400 -0.002 0.000 2.015 29 K HA -0.312 3.996 4.320 -0.021 0.000 0.216 29 K C 1.769 178.308 176.600 -0.103 0.000 1.052 29 K CA 3.051 59.310 56.287 -0.046 0.000 0.937 29 K CB -0.837 31.624 32.500 -0.066 0.000 0.719 29 K HN -0.161 8.084 8.250 -0.007 0.000 0.446 30 F N 0.759 120.497 119.950 -0.352 0.000 2.069 30 F HA -0.378 3.898 4.527 -0.418 0.000 0.298 30 F C 1.652 177.383 175.800 -0.115 0.000 1.113 30 F CA 3.264 60.994 58.000 -0.450 0.000 1.214 30 F CB -0.130 38.312 39.000 -0.930 0.000 0.978 30 F HN -0.087 7.991 8.300 -0.180 0.114 0.474 31 F N -2.578 117.208 119.950 -0.274 0.000 2.202 31 F HA -0.467 3.851 4.527 -0.349 0.000 0.301 31 F C 2.430 178.111 175.800 -0.199 0.000 1.082 31 F CA 3.528 61.399 58.000 -0.215 0.000 1.313 31 F CB -1.062 37.959 39.000 0.035 0.000 1.024 31 F HN 0.536 8.594 8.300 -0.227 0.106 0.495 32 Q N -1.087 118.732 119.800 0.032 0.000 1.994 32 Q HA -0.316 4.027 4.340 0.004 0.000 0.198 32 Q C 2.884 178.837 176.000 -0.078 0.000 0.976 32 Q CA 3.463 59.258 55.803 -0.013 0.000 0.828 32 Q CB -0.365 28.372 28.738 -0.000 0.000 0.894 32 Q HN 0.157 8.330 8.270 0.034 0.117 0.432 33 T N 0.778 115.258 114.554 -0.124 0.000 2.881 33 T HA -0.326 3.988 4.350 -0.060 0.000 0.270 33 T C 0.931 175.552 174.700 -0.132 0.000 1.068 33 T CA 3.846 65.883 62.100 -0.104 0.000 1.131 33 T CB -0.151 68.670 68.868 -0.077 0.000 0.871 33 T HN 0.337 8.499 8.240 -0.130 0.000 0.479 34 S N -2.041 113.483 115.700 -0.293 0.000 2.558 34 S HA -0.129 4.276 4.470 -0.108 0.000 0.217 34 S C 0.534 175.074 174.600 -0.099 0.000 0.975 34 S CA 0.672 58.714 58.200 -0.264 0.000 0.912 34 S CB 0.197 62.936 63.200 -0.769 0.000 0.776 34 S HN -0.003 7.918 8.310 -0.433 0.129 0.526 35 G N 0.189 108.942 108.800 -0.079 0.000 2.225 35 G HA2 -0.431 3.509 3.960 -0.033 0.000 0.254 35 G HA3 -0.431 3.617 3.960 -0.028 -0.106 0.254 35 G C 0.723 175.615 174.900 -0.015 0.000 0.988 35 G CA 1.387 46.466 45.100 -0.035 0.000 0.625 35 G HN 0.089 8.137 8.290 -0.100 0.181 0.527 36 L N 0.037 121.265 121.223 0.008 0.000 2.043 36 L HA -0.392 3.970 4.340 0.036 0.000 0.212 36 L C 0.900 177.784 176.870 0.023 0.000 1.075 36 L CA 2.694 57.567 54.840 0.054 0.000 0.752 36 L CB -0.398 41.771 42.059 0.183 0.000 0.891 36 L HN -0.325 7.785 8.230 -0.021 0.107 0.432 37 S N -4.920 110.794 115.700 0.023 0.000 2.515 37 S HA -0.146 4.491 4.470 -0.018 -0.178 0.231 37 S C 0.853 175.437 174.600 -0.027 0.000 0.987 37 S CA 1.849 60.046 58.200 -0.005 0.000 0.936 37 S CB 0.370 63.580 63.200 0.017 0.000 0.766 37 S HN -0.065 8.268 8.310 0.038 0.000 0.528 38 K N -0.460 119.926 120.400 -0.022 0.000 2.166 38 K HA 0.008 4.307 4.320 -0.034 0.000 0.201 38 K C 0.786 177.370 176.600 -0.027 0.000 1.052 38 K CA 0.352 56.623 56.287 -0.028 0.000 0.969 38 K CB 0.616 33.102 32.500 -0.024 0.000 0.761 38 K HN -0.194 7.831 8.250 -0.015 0.216 0.459 39 M N 0.334 119.918 119.600 -0.025 0.000 2.252 39 M HA -0.215 4.247 4.480 -0.030 0.000 0.321 39 M C -0.586 175.697 176.300 -0.027 0.000 1.070 39 M CA 1.148 56.429 55.300 -0.032 0.000 1.143 39 M CB 0.377 32.951 32.600 -0.044 0.000 1.498 39 M HN -0.420 7.775 8.290 -0.021 0.083 0.445 40 S N -0.135 115.549 115.700 -0.027 0.000 2.592 40 S HA -0.011 4.467 4.470 0.014 0.000 0.271 40 S C 1.446 176.026 174.600 -0.032 0.000 1.326 40 S CA -0.670 57.523 58.200 -0.012 0.000 1.024 40 S CB 1.719 64.911 63.200 -0.013 0.000 0.921 40 S HN 0.004 8.294 8.310 -0.033 0.000 0.527 41 A N 6.345 129.165 122.820 0.000 0.000 1.940 41 A HA -0.417 3.880 4.320 -0.038 0.000 0.221 41 A C 1.911 179.433 177.584 -0.103 0.000 1.190 41 A CA 3.397 55.412 52.037 -0.038 0.000 0.647 41 A CB -0.336 18.650 19.000 -0.023 0.000 0.821 41 A HN 0.794 8.972 8.150 0.047 0.000 0.457 42 N N -2.461 116.193 118.700 -0.077 0.000 2.018 42 N HA -0.416 4.272 4.740 -0.088 0.000 0.196 42 N C 2.204 177.635 175.510 -0.133 0.000 1.043 42 N CA 3.289 56.287 53.050 -0.087 0.000 0.856 42 N CB -0.848 37.608 38.487 -0.052 0.000 1.042 42 N HN -0.341 7.999 8.380 -0.048 0.011 0.423 43 Q N 0.360 120.090 119.800 -0.116 0.000 2.096 43 Q HA -0.240 4.042 4.340 -0.097 0.000 0.204 43 Q C 2.507 178.356 176.000 -0.253 0.000 0.982 43 Q CA 2.887 58.613 55.803 -0.128 0.000 0.850 43 Q CB -0.259 28.433 28.738 -0.078 0.000 0.901 43 Q HN -0.505 7.712 8.270 -0.088 0.000 0.422 44 V N 0.229 119.950 119.914 -0.321 0.000 2.332 44 V HA -0.550 3.242 4.120 -0.548 0.000 0.248 44 V C 2.062 177.452 176.094 -1.173 0.000 1.055 44 V CA 4.783 66.707 62.300 -0.627 0.000 1.038 44 V CB -0.346 31.230 31.823 -0.412 0.000 0.651 44 V HN 0.372 8.427 8.190 -0.224 0.000 0.450 45 K N -0.077 119.903 120.400 -0.700 0.000 2.026 45 K HA -0.422 3.559 4.320 -0.566 0.000 0.208 45 K C 1.938 178.272 176.600 -0.444 0.000 1.048 45 K CA 4.026 60.014 56.287 -0.498 0.000 0.929 45 K CB -0.249 32.136 32.500 -0.192 0.000 0.713 45 K HN 0.147 8.035 8.250 -0.427 0.107 0.439 46 D N -0.449 119.711 120.400 -0.401 0.000 2.106 46 D HA -0.339 3.994 4.640 -0.510 0.000 0.191 46 D C 2.459 178.187 176.300 -0.953 0.000 0.997 46 D CA 4.115 57.802 54.000 -0.521 0.000 0.834 46 D CB -0.098 40.568 40.800 -0.222 0.000 0.956 46 D HN -0.151 8.031 8.370 -0.315 0.000 0.448 47 V N -1.731 117.845 119.914 -0.563 0.000 2.324 47 V HA -0.488 3.488 4.120 -0.241 0.000 0.250 47 V C 1.634 177.583 176.094 -0.240 0.000 1.060 47 V CA 3.963 66.077 62.300 -0.311 0.000 1.042 47 V CB -0.472 31.347 31.823 -0.007 0.000 0.650 47 V HN 0.204 8.146 8.190 -0.412 0.000 0.450 48 F N -0.310 119.480 119.950 -0.266 0.000 2.120 48 F HA -0.371 4.010 4.527 -0.243 0.000 0.300 48 F C 2.210 177.864 175.800 -0.244 0.000 1.095 48 F CA 2.065 59.927 58.000 -0.230 0.000 1.249 48 F CB -1.868 37.045 39.000 -0.145 0.000 0.995 48 F HN -0.228 7.681 8.300 -0.652 0.000 0.480 49 R N -1.771 118.599 120.500 -0.217 0.000 2.091 49 R HA -0.406 3.896 4.340 -0.062 0.000 0.238 49 R C 2.084 178.295 176.300 -0.149 0.000 1.136 49 R CA 3.385 59.346 56.100 -0.232 0.000 0.959 49 R CB -0.283 29.809 30.300 -0.347 0.000 0.856 49 R HN -0.394 7.538 8.270 -0.377 0.112 0.437 50 F N -4.038 115.959 119.950 0.079 0.000 2.234 50 F HA -0.158 4.412 4.527 0.072 0.000 0.299 50 F C 1.862 177.710 175.800 0.080 0.000 1.087 50 F CA 0.584 58.633 58.000 0.082 0.000 1.340 50 F CB -1.246 37.808 39.000 0.091 0.000 1.031 50 F HN -0.632 6.934 8.300 -1.072 0.091 0.500 51 I N 0.065 120.696 120.570 0.101 0.000 2.113 51 I HA -0.337 3.806 4.170 -0.045 0.000 0.238 51 I C 1.170 177.337 176.117 0.083 0.000 1.070 51 I CA 0.647 61.935 61.300 -0.020 0.000 1.332 51 I CB -0.730 37.120 38.000 -0.249 0.000 1.044 51 I HN 0.290 8.428 8.210 0.038 0.095 0.402 52 D N -1.140 119.311 120.400 0.086 0.000 2.597 52 D HA -0.063 4.659 4.640 0.138 0.000 0.228 52 D C 0.983 177.379 176.300 0.159 0.000 1.120 52 D CA -1.049 53.025 54.000 0.123 0.000 1.083 52 D CB -1.628 39.232 40.800 0.100 0.000 1.116 52 D HN -0.060 8.346 8.370 0.060 0.000 0.487 53 N N 4.673 123.507 118.700 0.223 0.000 2.060 53 N HA -0.328 4.511 4.740 0.165 0.000 0.195 53 N C 0.900 176.504 175.510 0.156 0.000 1.028 53 N CA 2.849 56.016 53.050 0.194 0.000 0.861 53 N CB 0.281 38.896 38.487 0.213 0.000 1.029 53 N HN 0.444 8.934 8.380 0.285 0.061 0.428 54 D N -2.637 117.876 120.400 0.190 0.000 2.309 54 D HA -0.146 4.569 4.640 0.125 0.000 0.212 54 D C -0.877 175.491 176.300 0.112 0.000 0.968 54 D CA 1.503 55.593 54.000 0.150 0.000 0.882 54 D CB -0.056 40.854 40.800 0.183 0.000 0.918 54 D HN 0.199 8.731 8.370 0.270 0.000 0.503 55 Q N -6.054 113.811 119.800 0.108 0.000 2.393 55 Q HA -0.416 4.034 4.340 0.080 -0.062 0.235 55 Q C -0.405 175.639 176.000 0.073 0.000 0.823 55 Q CA 1.520 57.372 55.803 0.082 0.000 1.284 55 Q CB -2.034 26.745 28.738 0.069 0.000 1.669 55 Q HN 0.011 8.260 8.270 0.126 0.096 0.597 56 S N -1.452 114.302 115.700 0.091 0.000 2.515 56 S HA -0.109 4.407 4.470 0.077 0.000 0.231 56 S C 1.203 175.855 174.600 0.086 0.000 0.987 56 S CA 0.401 58.657 58.200 0.093 0.000 0.936 56 S CB 0.602 63.869 63.200 0.113 0.000 0.766 56 S HN -0.417 7.973 8.310 0.107 -0.015 0.528 57 G N 1.597 110.434 108.800 0.061 0.000 2.165 57 G HA2 -0.380 3.560 3.960 -0.033 0.000 0.226 57 G HA3 -0.380 3.542 3.960 -0.063 0.000 0.226 57 G C -1.543 173.296 174.900 -0.103 0.000 1.035 57 G CA 0.060 45.142 45.100 -0.029 0.000 0.744 57 G HN -0.534 7.931 8.290 0.073 -0.132 0.501 58 Y N -3.317 117.009 120.300 0.043 0.000 2.522 58 Y HA 0.081 4.765 4.550 0.038 -0.112 0.326 58 Y C -1.118 174.813 175.900 0.052 0.000 1.198 58 Y CA -0.382 57.740 58.100 0.037 0.000 1.112 58 Y CB 3.433 41.904 38.460 0.018 0.000 1.342 58 Y HN -0.645 7.950 8.280 0.157 -0.221 0.460 59 L N 5.105 126.506 121.223 0.295 0.000 2.657 59 L HA 0.396 5.010 4.340 0.154 -0.182 0.239 59 L C -0.321 176.622 176.870 0.121 0.000 1.215 59 L CA -1.515 53.457 54.840 0.220 0.000 1.161 59 L CB -1.954 40.347 42.059 0.405 0.000 1.436 59 L HN 0.602 8.939 8.230 0.362 0.111 0.414 60 D N 2.427 122.860 120.400 0.053 0.000 2.449 60 D HA -0.136 4.460 4.640 -0.072 0.000 0.236 60 D C 0.880 177.141 176.300 -0.065 0.000 1.149 60 D CA 1.241 55.221 54.000 -0.034 0.000 0.878 60 D CB 0.829 41.609 40.800 -0.035 0.000 1.198 60 D HN -0.690 7.761 8.370 0.094 -0.025 0.446 61 E N 2.454 122.605 120.200 -0.082 0.000 2.086 61 E HA -0.537 3.756 4.350 -0.094 0.000 0.205 61 E C 2.108 178.638 176.600 -0.118 0.000 1.027 61 E CA 4.488 60.832 56.400 -0.094 0.000 0.830 61 E CB 0.116 29.764 29.700 -0.087 0.000 0.751 61 E HN 0.589 8.896 8.360 -0.089 0.000 0.456 62 E N -2.250 117.893 120.200 -0.096 0.000 2.338 62 E HA -0.216 4.088 4.350 -0.076 0.000 0.197 62 E C 1.170 177.655 176.600 -0.192 0.000 1.007 62 E CA 1.969 58.319 56.400 -0.083 0.000 0.849 62 E CB -0.243 29.447 29.700 -0.017 0.000 0.774 62 E HN 0.246 8.562 8.360 -0.074 0.000 0.506 63 E N -0.866 119.152 120.200 -0.305 0.000 2.076 63 E HA -0.259 3.320 4.350 -1.285 0.000 0.190 63 E C 2.263 178.271 176.600 -0.987 0.000 0.979 63 E CA 2.537 58.457 56.400 -0.800 0.000 0.807 63 E CB 0.368 29.857 29.700 -0.352 0.000 0.761 63 E HN -0.256 7.838 8.360 -0.186 0.154 0.454 64 L N 1.301 122.293 121.223 -0.385 0.000 2.189 64 L HA -0.334 3.968 4.340 -0.062 0.000 0.214 64 L C 1.384 178.124 176.870 -0.217 0.000 1.097 64 L CA 3.006 57.735 54.840 -0.185 0.000 0.764 64 L CB -0.417 41.602 42.059 -0.066 0.000 0.900 64 L HN 0.435 8.452 8.230 -0.245 0.066 0.436 65 K N -1.653 118.597 120.400 -0.250 0.000 2.362 65 K HA -0.327 3.935 4.320 -0.096 0.000 0.202 65 K C -0.136 176.471 176.600 0.011 0.000 1.045 65 K CA 2.580 58.799 56.287 -0.113 0.000 0.936 65 K CB -0.062 32.416 32.500 -0.036 0.000 0.747 65 K HN 0.018 8.010 8.250 -0.264 0.099 0.467 66 F N -6.919 113.051 119.950 0.033 0.000 2.835 66 F HA 0.283 4.812 4.527 0.004 0.000 0.342 66 F C -0.825 174.996 175.800 0.036 0.000 1.202 66 F CA -2.951 55.062 58.000 0.023 0.000 1.240 66 F CB -0.829 38.180 39.000 0.014 0.000 1.005 66 F HN -0.266 7.424 8.300 -0.732 0.171 0.507 67 F N 3.411 123.277 119.950 -0.140 0.000 2.010 67 F HA -0.383 4.053 4.527 -0.152 0.000 0.296 67 F C 0.555 176.194 175.800 -0.268 0.000 1.146 67 F CA 4.354 62.244 58.000 -0.183 0.000 1.181 67 F CB 0.686 39.569 39.000 -0.195 0.000 0.965 67 F HN 0.151 8.399 8.300 0.080 0.100 0.480 68 L N -3.318 117.917 121.223 0.020 0.000 2.558 68 L HA -0.050 3.778 4.340 -0.853 0.000 0.225 68 L C 0.750 177.577 176.870 -0.072 0.000 1.128 68 L CA 1.416 56.119 54.840 -0.228 0.000 0.868 68 L CB -0.032 42.040 42.059 0.020 0.000 1.006 68 L HN 0.200 9.039 8.230 0.241 -0.464 0.454 69 Q N -2.304 117.511 119.800 0.025 0.000 2.368 69 Q HA -0.313 4.214 4.340 0.076 -0.142 0.210 69 Q C 1.777 177.835 176.000 0.096 0.000 0.982 69 Q CA 2.724 58.575 55.803 0.081 0.000 0.884 69 Q CB -0.817 27.999 28.738 0.130 0.000 0.933 69 Q HN 0.434 8.686 8.270 0.054 0.050 0.460 70 K N -2.793 117.655 120.400 0.079 0.000 2.365 70 K HA -0.130 4.275 4.320 0.141 0.000 0.197 70 K C 0.998 177.826 176.600 0.380 0.000 1.042 70 K CA 1.769 58.162 56.287 0.176 0.000 0.987 70 K CB 0.131 32.733 32.500 0.170 0.000 0.779 70 K HN -0.760 7.416 8.250 -0.033 0.055 0.484 71 F N -2.972 117.019 119.950 0.068 0.000 2.399 71 F HA 0.196 4.757 4.527 0.056 0.000 0.282 71 F C 0.846 176.689 175.800 0.071 0.000 1.027 71 F CA -0.567 57.478 58.000 0.074 0.000 1.333 71 F CB 0.591 39.660 39.000 0.115 0.000 1.132 71 F HN -0.298 7.959 8.300 0.240 0.187 0.590 72 E N -1.922 118.452 120.200 0.289 0.000 2.249 72 E HA 0.324 4.764 4.350 0.150 0.000 0.263 72 E C -0.421 176.250 176.600 0.119 0.000 0.950 72 E CA -2.177 54.327 56.400 0.174 0.000 0.827 72 E CB 3.256 33.057 29.700 0.168 0.000 1.220 72 E HN 0.166 8.693 8.360 0.277 0.000 0.411 73 S N 1.293 117.043 115.700 0.084 0.000 2.439 73 S HA -0.002 4.503 4.470 0.058 0.000 0.224 73 S C 0.939 175.568 174.600 0.047 0.000 1.029 73 S CA 2.149 60.384 58.200 0.058 0.000 0.946 73 S CB 0.690 63.916 63.200 0.043 0.000 0.797 73 S HN 0.185 8.544 8.310 0.081 0.000 0.504 74 G N 0.548 109.378 108.800 0.049 0.000 4.291 74 G HA2 0.195 4.168 3.960 0.023 0.000 0.304 74 G HA3 0.195 4.174 3.960 0.033 0.000 0.304 74 G C -1.803 173.115 174.900 0.030 0.000 1.264 74 G CA -0.951 44.169 45.100 0.033 0.000 1.039 74 G HN 0.139 8.949 8.290 0.062 -0.482 0.578 75 A N -0.038 122.800 122.820 0.031 0.000 2.256 75 A HA 0.119 4.460 4.320 0.035 0.000 0.276 75 A C 0.261 177.806 177.584 -0.065 0.000 1.259 75 A CA 0.059 52.101 52.037 0.008 0.000 0.813 75 A CB 0.679 19.695 19.000 0.026 0.000 1.200 75 A HN -0.600 7.500 8.150 0.041 0.075 0.506 76 R N -2.944 117.452 120.500 -0.173 0.000 2.276 76 R HA -0.102 4.132 4.340 -0.177 0.000 0.196 76 R C 1.271 177.409 176.300 -0.270 0.000 0.961 76 R CA 1.784 57.721 56.100 -0.273 0.000 1.024 76 R CB -0.637 29.338 30.300 -0.542 0.000 0.940 76 R HN 0.343 8.488 8.270 -0.209 0.000 0.480 77 E N -0.950 119.118 120.200 -0.220 0.000 2.114 77 E HA -0.281 3.905 4.350 -0.273 0.000 0.199 77 E C 2.355 178.874 176.600 -0.136 0.000 1.008 77 E CA 2.709 58.998 56.400 -0.184 0.000 0.810 77 E CB -1.355 28.300 29.700 -0.075 0.000 0.739 77 E HN 0.369 8.565 8.360 -0.207 0.040 0.456 78 L N -3.016 118.153 121.223 -0.090 0.000 2.051 78 L HA -0.244 4.071 4.340 -0.042 0.000 0.214 78 L C 1.456 178.275 176.870 -0.086 0.000 1.076 78 L CA 1.542 56.343 54.840 -0.064 0.000 0.758 78 L CB -1.342 40.692 42.059 -0.042 0.000 0.890 78 L HN -0.098 8.075 8.230 -0.077 0.010 0.433 79 T N 2.133 116.616 114.554 -0.119 0.000 2.771 79 T HA -0.202 4.095 4.350 -0.088 0.000 0.277 79 T C 0.417 175.033 174.700 -0.139 0.000 0.919 79 T CA 1.436 63.464 62.100 -0.121 0.000 1.163 79 T CB -0.062 68.725 68.868 -0.136 0.000 0.876 79 T HN 0.110 8.145 8.240 -0.144 0.119 0.545 80 E N 8.367 128.505 120.200 -0.103 0.000 2.097 80 E HA -0.465 3.817 4.350 -0.114 0.000 0.196 80 E C 1.977 178.512 176.600 -0.110 0.000 1.000 80 E CA 4.010 60.349 56.400 -0.102 0.000 0.804 80 E CB -0.137 29.518 29.700 -0.073 0.000 0.740 80 E HN 0.405 8.716 8.360 -0.082 0.000 0.454 81 S N -1.136 114.508 115.700 -0.094 0.000 2.359 81 S HA -0.321 4.108 4.470 -0.068 0.000 0.223 81 S C 2.335 176.874 174.600 -0.102 0.000 1.039 81 S CA 3.258 61.410 58.200 -0.080 0.000 1.042 81 S CB -0.552 62.612 63.200 -0.059 0.000 0.915 81 S HN 0.081 8.334 8.310 -0.084 0.007 0.439 82 E N 0.884 120.995 120.200 -0.150 0.000 2.051 82 E HA -0.273 4.020 4.350 -0.096 0.000 0.192 82 E C 2.465 178.888 176.600 -0.295 0.000 0.991 82 E CA 3.068 59.335 56.400 -0.222 0.000 0.799 82 E CB -0.525 28.947 29.700 -0.380 0.000 0.748 82 E HN -0.351 7.917 8.360 -0.153 0.000 0.449 83 T N 1.784 116.151 114.554 -0.311 0.000 2.699 83 T HA -0.350 3.769 4.350 -0.384 0.000 0.268 83 T C 1.898 176.482 174.700 -0.194 0.000 1.036 83 T CA 5.145 67.074 62.100 -0.285 0.000 1.147 83 T CB -0.344 68.387 68.868 -0.229 0.000 0.862 83 T HN 0.151 8.221 8.240 -0.283 0.000 0.446 84 K N 0.549 120.865 120.400 -0.141 0.000 2.228 84 K HA -0.252 4.003 4.320 -0.109 0.000 0.202 84 K C 2.533 179.084 176.600 -0.081 0.000 1.051 84 K CA 3.311 59.536 56.287 -0.103 0.000 0.960 84 K CB -0.222 32.228 32.500 -0.083 0.000 0.743 84 K HN 0.416 8.378 8.250 -0.139 0.204 0.458 85 S N 1.882 117.541 115.700 -0.067 0.000 2.356 85 S HA -0.304 4.152 4.470 -0.024 0.000 0.223 85 S C 1.582 176.164 174.600 -0.030 0.000 1.032 85 S CA 4.037 62.221 58.200 -0.027 0.000 1.005 85 S CB -0.348 62.862 63.200 0.017 0.000 0.867 85 S HN 0.240 8.312 8.310 -0.082 0.188 0.449 86 L N 1.527 122.716 121.223 -0.057 0.000 1.970 86 L HA -0.310 3.974 4.340 -0.093 0.000 0.212 86 L C 1.275 178.093 176.870 -0.087 0.000 1.071 86 L CA 2.945 57.728 54.840 -0.094 0.000 0.751 86 L CB -0.640 41.304 42.059 -0.192 0.000 0.889 86 L HN -0.097 8.083 8.230 -0.084 0.000 0.432 87 M N -0.584 118.943 119.600 -0.122 0.000 2.088 87 M HA -0.604 3.763 4.480 -0.189 0.000 0.256 87 M C 1.768 177.998 176.300 -0.116 0.000 1.071 87 M CA 4.135 59.351 55.300 -0.140 0.000 1.097 87 M CB -0.164 32.361 32.600 -0.125 0.000 1.315 87 M HN 0.405 8.503 8.290 -0.140 0.108 0.406 88 A N -1.965 120.808 122.820 -0.077 0.000 1.884 88 A HA -0.401 3.883 4.320 -0.061 0.000 0.219 88 A C 0.873 178.436 177.584 -0.036 0.000 1.197 88 A CA 2.798 54.803 52.037 -0.053 0.000 0.637 88 A CB -0.628 18.350 19.000 -0.036 0.000 0.827 88 A HN 0.252 8.236 8.150 -0.075 0.121 0.450 89 A N -3.192 119.625 122.820 -0.004 0.000 1.898 89 A HA -0.214 4.125 4.320 0.031 0.000 0.214 89 A C 1.308 178.914 177.584 0.037 0.000 1.183 89 A CA 1.808 53.872 52.037 0.045 0.000 0.622 89 A CB 0.441 19.509 19.000 0.114 0.000 0.824 89 A HN -0.776 7.371 8.150 -0.006 0.000 0.444 90 A N -1.943 120.878 122.820 0.001 0.000 1.917 90 A HA -0.274 4.009 4.320 -0.062 0.000 0.219 90 A C 0.602 178.033 177.584 -0.255 0.000 1.182 90 A CA 1.807 53.735 52.037 -0.182 0.000 0.633 90 A CB 0.371 19.048 19.000 -0.538 0.000 0.819 90 A HN -0.290 7.861 8.150 0.001 0.000 0.448 91 D N -1.313 118.968 120.400 -0.198 0.000 2.498 91 D HA 0.014 4.727 4.640 -0.182 -0.182 0.229 91 D C 0.421 176.669 176.300 -0.086 0.000 1.188 91 D CA -0.956 52.952 54.000 -0.153 0.000 1.028 91 D CB -0.377 40.344 40.800 -0.132 0.000 1.087 91 D HN 0.157 8.313 8.370 -0.169 0.112 0.510 92 N N 5.569 124.225 118.700 -0.072 0.000 2.683 92 N HA -0.042 4.682 4.740 -0.027 0.000 0.256 92 N C -1.116 174.378 175.510 -0.027 0.000 1.270 92 N CA 0.165 53.193 53.050 -0.036 0.000 0.954 92 N CB -1.394 37.079 38.487 -0.024 0.000 1.289 92 N HN -0.015 8.342 8.380 -0.097 -0.036 0.508 93 D N -0.519 119.862 120.400 -0.032 0.000 3.050 93 D HA 0.096 4.727 4.640 -0.015 0.000 0.281 93 D C 0.708 176.992 176.300 -0.027 0.000 1.246 93 D CA 1.364 55.350 54.000 -0.023 0.000 1.073 93 D CB 2.333 43.120 40.800 -0.021 0.000 1.382 93 D HN -0.126 8.212 8.370 -0.045 0.005 0.433 94 G N 0.914 109.691 108.800 -0.039 0.000 2.270 94 G HA2 -0.301 3.632 3.960 -0.045 0.000 0.224 94 G HA3 -0.301 3.640 3.960 -0.032 0.000 0.224 94 G C -0.376 174.496 174.900 -0.046 0.000 1.079 94 G CA 0.417 45.493 45.100 -0.040 0.000 0.807 94 G HN 0.132 8.815 8.290 -0.049 -0.423 0.492 95 D N -1.647 118.717 120.400 -0.060 0.000 2.753 95 D HA 0.105 4.705 4.640 -0.067 0.000 0.291 95 D C 0.888 177.128 176.300 -0.100 0.000 1.075 95 D CA -0.402 53.552 54.000 -0.076 0.000 0.946 95 D CB 1.524 42.278 40.800 -0.076 0.000 1.376 95 D HN 0.272 9.068 8.370 -0.065 -0.465 0.482 96 G N -0.535 108.198 108.800 -0.112 0.000 2.391 96 G HA2 -0.317 3.573 3.960 -0.117 0.000 0.204 96 G HA3 -0.317 3.574 3.960 -0.115 0.000 0.204 96 G C -1.859 172.949 174.900 -0.153 0.000 1.012 96 G CA -0.095 44.931 45.100 -0.124 0.000 0.651 96 G HN -0.615 7.977 8.290 -0.104 -0.365 0.494 97 K N 0.161 120.431 120.400 -0.216 0.000 2.382 97 K HA -0.125 4.045 4.320 -0.249 0.000 0.286 97 K C -1.351 175.181 176.600 -0.115 0.000 1.062 97 K CA -0.052 56.038 56.287 -0.329 0.000 1.000 97 K CB -0.351 31.670 32.500 -0.797 0.000 0.954 97 K HN -0.088 8.021 8.250 -0.215 0.011 0.470 98 I N 5.232 125.817 120.570 0.024 0.000 2.312 98 I HA 0.028 4.504 4.170 -0.041 -0.331 0.290 98 I C 0.045 176.294 176.117 0.220 0.000 1.008 98 I CA -1.238 60.062 61.300 0.000 0.000 1.226 98 I CB 1.609 39.409 38.000 -0.333 0.000 1.371 98 I HN 0.192 8.406 8.210 0.007 0.000 0.468 99 G N 6.423 115.332 108.800 0.181 0.000 2.606 99 G HA2 -0.048 3.883 3.960 -0.050 0.000 0.252 99 G HA3 -0.048 3.883 3.960 -0.050 0.000 0.252 99 G C -0.004 174.923 174.900 0.045 0.000 1.206 99 G CA -1.040 44.077 45.100 0.029 0.000 0.861 99 G HN 0.414 9.228 8.290 0.160 -0.427 0.561 100 A N 1.920 124.758 122.820 0.029 0.000 1.908 100 A HA -0.311 3.967 4.320 -0.069 0.000 0.218 100 A C 2.227 179.889 177.584 0.131 0.000 1.181 100 A CA 3.417 55.498 52.037 0.074 0.000 0.627 100 A CB -0.405 18.692 19.000 0.162 0.000 0.818 100 A HN 0.542 8.677 8.150 -0.025 0.000 0.445 101 E N -0.996 119.248 120.200 0.073 0.000 2.038 101 E HA -0.471 3.934 4.350 0.092 0.000 0.195 101 E C 1.923 178.555 176.600 0.053 0.000 1.000 101 E CA 4.111 60.548 56.400 0.061 0.000 0.803 101 E CB -0.645 29.061 29.700 0.010 0.000 0.750 101 E HN 0.508 8.875 8.360 0.024 0.008 0.448 102 E N -0.416 119.788 120.200 0.007 0.000 2.049 102 E HA -0.324 4.007 4.350 -0.031 0.000 0.198 102 E C 2.626 179.198 176.600 -0.047 0.000 1.007 102 E CA 2.743 59.115 56.400 -0.046 0.000 0.809 102 E CB -0.555 29.080 29.700 -0.109 0.000 0.749 102 E HN 0.017 8.377 8.360 0.000 0.000 0.450 103 F N -0.610 119.252 119.950 -0.146 0.000 2.134 103 F HA -0.418 4.015 4.527 -0.156 0.000 0.299 103 F C 2.058 177.855 175.800 -0.006 0.000 1.097 103 F CA 4.453 62.298 58.000 -0.258 0.000 1.264 103 F CB -0.257 38.213 39.000 -0.883 0.000 1.001 103 F HN 0.043 8.348 8.300 0.008 0.000 0.479 104 Q N -0.405 119.648 119.800 0.421 0.000 2.061 104 Q HA -0.443 4.207 4.340 0.517 0.000 0.204 104 Q C 2.342 178.444 176.000 0.170 0.000 0.984 104 Q CA 3.670 59.713 55.803 0.400 0.000 0.846 104 Q CB -0.159 28.753 28.738 0.290 0.000 0.902 104 Q HN 0.444 8.732 8.270 0.337 0.184 0.421 105 E N -0.615 119.639 120.200 0.090 0.000 2.035 105 E HA -0.410 3.972 4.350 0.054 0.000 0.204 105 E C 2.404 179.034 176.600 0.050 0.000 1.025 105 E CA 3.318 59.752 56.400 0.056 0.000 0.835 105 E CB -0.271 29.442 29.700 0.023 0.000 0.764 105 E HN 0.163 8.575 8.360 0.087 0.000 0.457 106 M N -1.694 117.891 119.600 -0.024 0.000 2.117 106 M HA -0.278 4.194 4.480 -0.015 0.000 0.262 106 M C 2.746 178.839 176.300 -0.346 0.000 1.065 106 M CA 1.916 57.144 55.300 -0.120 0.000 1.114 106 M CB -0.404 32.145 32.600 -0.083 0.000 1.361 106 M HN -0.190 8.094 8.290 -0.011 0.000 0.408 107 V N -1.100 118.546 119.914 -0.447 0.000 2.407 107 V HA -0.496 3.184 4.120 -0.734 0.000 0.248 107 V C 1.744 177.793 176.094 -0.074 0.000 1.055 107 V CA 3.963 66.025 62.300 -0.397 0.000 1.049 107 V CB -0.659 31.100 31.823 -0.106 0.000 0.662 107 V HN 0.483 8.425 8.190 -0.235 0.107 0.455 108 H N -0.920 118.105 119.070 -0.074 0.000 2.491 108 H HA -0.163 4.374 4.556 -0.031 0.000 0.290 108 H C 0.918 176.231 175.328 -0.024 0.000 1.050 108 H CA 1.714 57.743 56.048 -0.032 0.000 1.309 108 H CB 0.349 30.105 29.762 -0.010 0.000 1.392 108 H HN 0.193 8.334 8.280 0.134 0.220 0.554 109 S N 0.000 115.697 115.700 -0.005 0.000 2.498 109 S HA 0.000 4.436 4.470 -0.056 0.000 0.327 109 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 109 S CB 0.000 63.219 63.200 0.032 0.000 0.593 109 S HN 0.000 8.186 8.310 0.035 0.145 0.517