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 1cyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIPGGLSEAK PATPEIQEIV DKVKPQLEEK TNETYGKLEA VQYKTQVVAG DATA SEQUENCE TNYYIKVRAG DNKYLHLKVF KSLPGQNEDL VLTGYQVDKN KDDELTGF 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 I N 1.790 122.356 120.570 -0.007 0.000 2.948 2 I HA 0.359 4.524 4.170 -0.009 0.000 0.308 2 I C -2.460 173.663 176.117 0.010 0.000 1.478 2 I CA -1.870 59.428 61.300 -0.005 0.000 0.843 2 I CB 0.665 38.659 38.000 -0.010 0.000 2.100 2 I HN -0.066 8.143 8.210 -0.003 0.000 0.625 3 P HA 0.114 4.562 4.420 0.046 0.000 0.282 3 P C -0.459 176.873 177.300 0.053 0.000 1.274 3 P CA -0.614 62.505 63.100 0.032 0.000 0.770 3 P CB 0.253 31.961 31.700 0.014 0.000 0.867 4 G N 1.370 110.218 108.800 0.080 0.000 3.161 4 G HA2 -0.009 4.062 3.960 0.184 0.000 0.293 4 G HA3 -0.009 4.026 3.960 0.124 0.000 0.293 4 G C -0.357 174.636 174.900 0.155 0.000 0.893 4 G CA -0.766 44.417 45.100 0.138 0.000 1.756 4 G HN 0.245 8.579 8.290 0.073 0.000 0.549 5 G N 1.293 110.186 108.800 0.154 0.000 2.386 5 G HA2 -0.416 3.577 3.960 0.056 0.000 0.295 5 G HA3 -0.416 3.674 3.960 0.217 0.000 0.295 5 G C -1.081 173.851 174.900 0.052 0.000 0.979 5 G CA 0.563 45.737 45.100 0.124 0.000 1.193 5 G HN -0.433 7.896 8.290 0.121 0.033 0.508 6 L N -0.455 120.786 121.223 0.030 0.000 2.855 6 L HA 0.072 4.423 4.340 0.018 0.000 0.204 6 L C 0.805 177.655 176.870 -0.032 0.000 1.206 6 L CA 0.037 54.885 54.840 0.013 0.000 0.942 6 L CB 0.810 42.896 42.059 0.044 0.000 1.832 6 L HN -0.614 7.633 8.230 0.028 0.000 0.522 7 S N -2.657 113.008 115.700 -0.058 0.000 4.159 7 S HA -0.431 3.974 4.470 -0.109 0.000 0.538 7 S C 0.859 175.410 174.600 -0.082 0.000 1.709 7 S CA 2.839 60.990 58.200 -0.081 0.000 4.084 7 S CB -1.029 62.132 63.200 -0.065 0.000 1.097 7 S HN 0.198 8.472 8.310 -0.061 0.000 0.454 8 E N 4.087 124.244 120.200 -0.072 0.000 1.852 8 E HA -0.015 4.284 4.350 -0.085 0.000 0.276 8 E C -1.985 174.542 176.600 -0.122 0.000 1.163 8 E CA -0.448 55.903 56.400 -0.081 0.000 1.117 8 E CB -0.857 28.810 29.700 -0.054 0.000 1.124 8 E HN -0.184 8.139 8.360 -0.061 0.000 0.458 9 A N 1.833 124.543 122.820 -0.183 0.000 2.586 9 A HA 0.246 4.436 4.320 -0.539 -0.193 0.298 9 A C -1.969 175.424 177.584 -0.318 0.000 1.013 9 A CA -0.102 51.742 52.037 -0.322 0.000 0.707 9 A CB 2.587 21.493 19.000 -0.156 0.000 1.276 9 A HN -0.280 7.745 8.150 -0.156 0.031 0.414 10 K N -0.092 120.002 120.400 -0.511 0.000 2.306 10 K HA 0.539 4.812 4.320 -0.079 0.000 0.236 10 K C -2.341 174.295 176.600 0.059 0.000 1.013 10 K CA -3.221 52.983 56.287 -0.138 0.000 0.857 10 K CB 2.114 34.633 32.500 0.031 0.000 1.214 10 K HN -0.283 7.323 8.250 -1.072 0.000 0.449 11 P HA 0.100 4.724 4.420 0.110 -0.138 0.279 11 P C -1.313 176.079 177.300 0.153 0.000 1.318 11 P CA -0.858 62.313 63.100 0.119 0.000 0.819 11 P CB -0.244 31.507 31.700 0.084 0.000 0.927 12 A N 5.714 128.633 122.820 0.164 0.000 1.463 12 A HA -0.364 4.017 4.320 0.101 0.000 0.231 12 A C -0.996 176.631 177.584 0.071 0.000 1.159 12 A CA 0.799 52.897 52.037 0.102 0.000 0.916 12 A CB -0.442 18.583 19.000 0.041 0.000 1.047 12 A HN 0.070 8.279 8.150 0.168 0.042 0.190 13 T N 1.151 115.702 114.554 -0.004 0.000 2.788 13 T HA 0.126 4.485 4.350 0.016 0.000 0.280 13 T C 0.096 174.731 174.700 -0.107 0.000 0.984 13 T CA -2.699 59.348 62.100 -0.088 0.000 0.972 13 T CB -0.147 68.495 68.868 -0.376 0.000 1.039 13 T HN -0.301 7.900 8.240 -0.065 0.000 0.530 14 P HA -0.015 4.531 4.420 -0.058 -0.161 0.237 14 P C -0.721 176.516 177.300 -0.106 0.000 1.178 14 P CA 1.441 64.496 63.100 -0.075 0.000 0.766 14 P CB 0.170 31.840 31.700 -0.050 0.000 0.876 15 E N -1.557 118.542 120.200 -0.167 0.000 2.083 15 E HA -0.100 4.169 4.350 -0.135 0.000 0.193 15 E C 1.579 178.058 176.600 -0.201 0.000 0.950 15 E CA 1.870 58.159 56.400 -0.186 0.000 0.849 15 E CB 0.327 29.880 29.700 -0.245 0.000 0.827 15 E HN 0.042 8.191 8.360 -0.210 0.085 0.465 16 I N -0.276 120.115 120.570 -0.299 0.000 2.151 16 I HA -0.426 3.626 4.170 -0.197 0.000 0.243 16 I C 2.366 178.405 176.117 -0.130 0.000 1.080 16 I CA 2.950 64.113 61.300 -0.230 0.000 1.339 16 I CB -0.818 37.014 38.000 -0.280 0.000 1.039 16 I HN -0.544 7.402 8.210 -0.440 0.000 0.409 17 Q N -2.121 117.610 119.800 -0.114 0.000 2.170 17 Q HA -0.424 3.973 4.340 -0.066 -0.097 0.203 17 Q C 1.737 177.695 176.000 -0.068 0.000 0.976 17 Q CA 2.901 58.659 55.803 -0.074 0.000 0.858 17 Q CB -0.673 28.031 28.738 -0.057 0.000 0.907 17 Q HN -0.006 8.181 8.270 -0.137 0.001 0.433 18 E N -0.557 119.597 120.200 -0.077 0.000 2.204 18 E HA -0.295 4.024 4.350 -0.052 0.000 0.195 18 E C 1.771 178.337 176.600 -0.056 0.000 0.990 18 E CA 2.362 58.724 56.400 -0.063 0.000 0.821 18 E CB -0.211 29.449 29.700 -0.067 0.000 0.750 18 E HN -0.425 7.738 8.360 -0.096 0.138 0.477 19 I N -0.939 119.592 120.570 -0.065 0.000 2.315 19 I HA -0.291 3.854 4.170 -0.042 0.000 0.248 19 I C 0.824 176.918 176.117 -0.038 0.000 1.117 19 I CA 2.310 63.581 61.300 -0.049 0.000 1.404 19 I CB -0.532 37.437 38.000 -0.052 0.000 1.071 19 I HN -0.387 7.628 8.210 -0.082 0.146 0.419 20 V N -2.025 117.862 119.914 -0.046 0.000 3.078 20 V HA -0.351 3.748 4.120 -0.035 0.000 0.265 20 V C 0.243 176.316 176.094 -0.035 0.000 1.122 20 V CA 2.692 64.968 62.300 -0.042 0.000 1.141 20 V CB -0.353 31.437 31.823 -0.054 0.000 0.735 20 V HN -0.704 7.332 8.190 -0.055 0.120 0.498 21 D N -4.783 115.596 120.400 -0.035 0.000 2.392 21 D HA -0.042 4.656 4.640 -0.028 -0.075 0.206 21 D C 0.321 176.607 176.300 -0.024 0.000 1.046 21 D CA 0.903 54.885 54.000 -0.029 0.000 0.865 21 D CB 0.851 41.633 40.800 -0.031 0.000 0.969 21 D HN -0.441 7.696 8.370 -0.039 0.210 0.509 22 K N -0.558 119.828 120.400 -0.024 0.000 2.057 22 K HA -0.070 4.239 4.320 -0.018 0.000 0.209 22 K C 1.594 178.187 176.600 -0.012 0.000 1.028 22 K CA 1.967 58.243 56.287 -0.019 0.000 0.950 22 K CB 0.711 33.198 32.500 -0.021 0.000 0.784 22 K HN -0.580 7.518 8.250 -0.028 0.135 0.448 23 V N -3.307 116.602 119.914 -0.008 0.000 3.461 23 V HA -0.088 4.032 4.120 0.000 0.000 0.267 23 V C 0.432 176.527 176.094 0.002 0.000 1.186 23 V CA 0.765 63.065 62.300 0.001 0.000 1.154 23 V CB 0.329 32.158 31.823 0.010 0.000 0.802 23 V HN -0.453 7.731 8.190 -0.011 0.000 0.474 24 K N -1.766 118.630 120.400 -0.006 0.000 3.237 24 K HA 0.464 4.784 4.320 -0.001 0.000 0.197 24 K C -2.618 173.973 176.600 -0.014 0.000 1.133 24 K CA -2.493 53.789 56.287 -0.008 0.000 0.944 24 K CB -0.245 32.247 32.500 -0.013 0.000 0.952 24 K HN -0.895 7.282 8.250 -0.012 0.065 0.515 25 P HA 0.013 4.423 4.420 -0.018 0.000 0.247 25 P C -0.333 176.959 177.300 -0.013 0.000 1.225 25 P CA 1.271 64.363 63.100 -0.014 0.000 0.768 25 P CB 0.153 31.846 31.700 -0.012 0.000 1.020 26 Q N -4.147 115.646 119.800 -0.011 0.000 2.586 26 Q HA -0.017 4.316 4.340 -0.012 0.000 0.243 26 Q C 1.334 177.326 176.000 -0.013 0.000 0.846 26 Q CA 0.913 56.710 55.803 -0.010 0.000 0.959 26 Q CB 0.520 29.256 28.738 -0.004 0.000 1.227 26 Q HN 0.142 8.293 8.270 -0.010 0.113 0.611 27 L N -1.074 120.141 121.223 -0.012 0.000 2.450 27 L HA -0.246 4.085 4.340 -0.014 0.000 0.224 27 L C 1.133 177.982 176.870 -0.035 0.000 1.149 27 L CA 2.463 57.292 54.840 -0.019 0.000 0.816 27 L CB -0.725 41.326 42.059 -0.014 0.000 0.932 27 L HN -0.120 8.105 8.230 -0.008 0.000 0.449 28 E N -3.077 117.103 120.200 -0.033 0.000 2.400 28 E HA -0.132 4.186 4.350 -0.053 0.000 0.195 28 E C -0.098 176.480 176.600 -0.036 0.000 1.012 28 E CA 0.997 57.373 56.400 -0.041 0.000 0.875 28 E CB 0.798 30.476 29.700 -0.037 0.000 0.859 28 E HN -0.592 7.765 8.360 -0.026 -0.012 0.498 29 E N -4.704 115.478 120.200 -0.029 0.000 3.029 29 E HA 0.166 4.497 4.350 -0.032 0.000 0.196 29 E C -0.277 176.308 176.600 -0.025 0.000 0.973 29 E CA -0.224 56.159 56.400 -0.028 0.000 1.242 29 E CB 0.561 30.246 29.700 -0.025 0.000 1.056 29 E HN -0.197 8.020 8.360 -0.026 0.128 0.469 30 K N -0.210 120.176 120.400 -0.023 0.000 2.214 30 K HA 0.033 4.344 4.320 -0.015 0.000 0.210 30 K C 1.235 177.825 176.600 -0.017 0.000 1.036 30 K CA 1.002 57.279 56.287 -0.016 0.000 0.958 30 K CB 0.459 32.953 32.500 -0.011 0.000 0.973 30 K HN -0.275 7.896 8.250 -0.026 0.063 0.466 31 T N -0.253 114.291 114.554 -0.017 0.000 2.792 31 T HA -0.325 4.026 4.350 0.002 0.000 0.268 31 T C -0.396 174.291 174.700 -0.022 0.000 1.059 31 T CA 2.635 64.729 62.100 -0.010 0.000 1.136 31 T CB -0.143 68.716 68.868 -0.014 0.000 0.846 31 T HN 0.094 8.321 8.240 -0.022 0.000 0.489 32 N N -4.356 114.323 118.700 -0.035 0.000 2.701 32 N HA -0.320 4.387 4.740 -0.056 0.000 0.252 32 N C -1.267 174.190 175.510 -0.087 0.000 1.002 32 N CA 0.754 53.772 53.050 -0.054 0.000 0.758 32 N CB -0.802 37.659 38.487 -0.044 0.000 0.937 32 N HN -0.045 8.280 8.380 -0.033 0.035 0.538 33 E N -1.627 118.518 120.200 -0.091 0.000 2.392 33 E HA -0.179 4.063 4.350 -0.180 0.000 0.256 33 E C 0.331 176.687 176.600 -0.407 0.000 1.145 33 E CA 0.291 56.578 56.400 -0.189 0.000 0.929 33 E CB 0.386 30.087 29.700 0.002 0.000 0.998 33 E HN -0.235 8.085 8.360 -0.055 0.006 0.442 34 T N 1.492 115.515 114.554 -0.884 0.000 3.332 34 T HA 0.104 4.208 4.350 -0.410 0.000 0.246 34 T C -1.444 172.713 174.700 -0.905 0.000 0.943 34 T CA -0.361 61.271 62.100 -0.779 0.000 0.922 34 T CB -0.129 68.364 68.868 -0.625 0.000 1.086 34 T HN 0.031 7.570 8.240 -1.167 0.000 0.590 35 Y N -1.539 118.759 120.300 -0.003 0.000 3.246 35 Y HA 0.158 4.709 4.550 0.002 0.000 0.281 35 Y C -0.020 175.875 175.900 -0.007 0.000 1.948 35 Y CA -1.621 56.478 58.100 -0.001 0.000 1.035 35 Y CB 0.799 39.262 38.460 0.005 0.000 1.620 35 Y HN -0.495 7.430 8.280 -0.412 0.108 0.500 36 G N 0.530 109.453 108.800 0.205 0.000 4.190 36 G HA2 0.199 4.193 3.960 0.056 0.000 0.328 36 G HA3 0.199 4.204 3.960 0.075 0.000 0.328 36 G C -0.967 173.976 174.900 0.072 0.000 1.364 36 G CA -0.429 44.726 45.100 0.091 0.000 1.259 36 G HN 0.068 8.518 8.290 0.266 0.000 0.525 37 K N 0.143 120.580 120.400 0.061 0.000 2.860 37 K HA 0.284 4.586 4.320 -0.030 0.000 0.204 37 K C -1.948 174.614 176.600 -0.063 0.000 1.127 37 K CA -0.866 55.417 56.287 -0.007 0.000 1.050 37 K CB 1.040 33.557 32.500 0.028 0.000 0.745 37 K HN -0.360 7.931 8.250 0.069 0.000 0.459 38 L N -2.813 118.384 121.223 -0.042 0.000 2.959 38 L HA 0.281 4.578 4.340 -0.071 0.000 0.236 38 L C -0.795 176.040 176.870 -0.059 0.000 1.296 38 L CA -1.409 53.398 54.840 -0.055 0.000 1.047 38 L CB -2.787 39.249 42.059 -0.038 0.000 1.395 38 L HN -0.274 7.883 8.230 -0.019 0.061 0.492 39 E N -1.690 118.462 120.200 -0.080 0.000 1.249 39 E HA -0.000 4.313 4.350 -0.062 0.000 0.178 39 E C -2.216 174.336 176.600 -0.081 0.000 2.184 39 E CA -0.807 55.553 56.400 -0.067 0.000 1.279 39 E CB 2.412 32.085 29.700 -0.046 0.000 1.169 39 E HN -0.698 7.543 8.360 -0.111 0.052 0.759 40 A N -1.172 121.611 122.820 -0.061 0.000 2.366 40 A HA -0.123 4.156 4.320 -0.069 0.000 0.249 40 A C -1.234 176.332 177.584 -0.030 0.000 1.084 40 A CA 1.145 53.151 52.037 -0.052 0.000 0.794 40 A CB 0.555 19.530 19.000 -0.042 0.000 1.034 40 A HN 0.340 8.458 8.150 -0.053 0.000 0.491 41 V N -1.839 118.070 119.914 -0.009 0.000 2.922 41 V HA 0.036 4.179 4.120 0.038 0.000 0.242 41 V C -0.167 175.987 176.094 0.099 0.000 1.094 41 V CA 0.371 62.703 62.300 0.052 0.000 1.106 41 V CB 1.595 33.500 31.823 0.137 0.000 0.799 41 V HN 0.021 8.189 8.190 -0.025 0.008 0.474 42 Q N -2.086 117.782 119.800 0.115 0.000 3.059 42 Q HA 0.083 4.801 4.340 0.313 -0.190 0.299 42 Q C -2.825 173.341 176.000 0.275 0.000 0.900 42 Q CA -0.071 55.856 55.803 0.206 0.000 0.813 42 Q CB 1.476 30.282 28.738 0.112 0.000 1.696 42 Q HN -0.229 8.082 8.270 0.069 0.000 0.504 43 Y N -4.362 115.957 120.300 0.033 0.000 2.332 43 Y HA 0.833 5.681 4.550 0.058 -0.263 0.325 43 Y C -2.181 173.787 175.900 0.113 0.000 1.054 43 Y CA -2.536 55.601 58.100 0.061 0.000 1.119 43 Y CB 2.040 40.519 38.460 0.032 0.000 1.168 43 Y HN -0.162 8.183 8.280 0.108 0.000 0.439 44 K N 4.798 125.238 120.400 0.066 0.000 2.106 44 K HA 0.695 4.963 4.320 -0.183 -0.058 0.246 44 K C -0.558 176.116 176.600 0.125 0.000 0.987 44 K CA -1.608 54.678 56.287 -0.002 0.000 0.904 44 K CB 2.922 35.468 32.500 0.076 0.000 1.071 44 K HN 0.404 8.791 8.250 0.229 0.000 0.453 45 T N 1.862 116.461 114.554 0.076 0.000 2.876 45 T HA 0.389 4.921 4.350 0.303 0.000 0.289 45 T C -1.062 173.664 174.700 0.044 0.000 1.014 45 T CA -1.882 60.318 62.100 0.167 0.000 0.986 45 T CB 1.876 70.863 68.868 0.199 0.000 1.021 45 T HN -0.180 8.058 8.240 -0.003 0.000 0.458 46 Q N 1.676 121.466 119.800 -0.017 0.000 2.364 46 Q HA 0.291 4.599 4.340 -0.054 0.000 0.251 46 Q C -2.474 173.436 176.000 -0.150 0.000 0.927 46 Q CA -0.691 55.061 55.803 -0.084 0.000 0.924 46 Q CB 2.745 31.415 28.738 -0.114 0.000 1.419 46 Q HN 0.171 8.419 8.270 -0.037 0.000 0.427 47 V N -0.240 119.612 119.914 -0.105 0.000 4.057 47 V HA -0.187 3.867 4.120 -0.110 0.000 0.274 47 V C -0.524 175.469 176.094 -0.169 0.000 0.953 47 V CA 0.631 62.867 62.300 -0.107 0.000 0.963 47 V CB 0.207 32.003 31.823 -0.045 0.000 1.208 47 V HN 0.303 8.454 8.190 -0.066 0.000 0.436 48 V N -0.959 118.885 119.914 -0.116 0.000 4.245 48 V HA -0.126 3.911 4.120 -0.139 0.000 0.202 48 V C -1.442 174.637 176.094 -0.024 0.000 1.565 48 V CA 1.538 63.748 62.300 -0.149 0.000 0.796 48 V CB 0.682 32.263 31.823 -0.404 0.000 0.857 48 V HN 0.155 8.313 8.190 -0.055 0.000 0.546 49 A N -2.029 120.832 122.820 0.069 0.000 2.027 49 A HA -0.034 4.336 4.320 0.083 0.000 0.230 49 A C -1.689 176.036 177.584 0.235 0.000 2.881 49 A CA 0.487 52.603 52.037 0.133 0.000 2.008 49 A CB -0.581 18.497 19.000 0.129 0.000 0.227 49 A HN -0.250 7.942 8.150 0.070 0.000 0.868 50 G N -3.588 105.353 108.800 0.236 0.000 3.609 50 G HA2 -0.092 3.942 3.960 0.122 0.000 0.219 50 G HA3 -0.092 4.240 3.960 0.237 -0.230 0.219 50 G C -2.153 172.887 174.900 0.234 0.000 0.951 50 G CA 0.458 45.696 45.100 0.231 0.000 0.867 50 G HN -0.134 8.253 8.290 0.162 0.000 0.478 51 T N -0.714 113.957 114.554 0.195 0.000 2.998 51 T HA -0.284 3.981 4.350 -0.142 0.000 0.456 51 T C -1.684 172.663 174.700 -0.588 0.000 0.787 51 T CA 0.083 62.099 62.100 -0.140 0.000 2.398 51 T CB -0.993 67.873 68.868 -0.003 0.000 1.737 51 T HN -0.487 7.897 8.240 0.239 0.000 0.697 52 N N 3.252 121.596 118.700 -0.594 0.000 2.482 52 N HA 0.010 4.400 4.740 -0.583 0.000 0.260 52 N C -1.518 173.576 175.510 -0.693 0.000 1.236 52 N CA 1.155 53.807 53.050 -0.664 0.000 0.938 52 N CB 1.917 40.074 38.487 -0.552 0.000 1.128 52 N HN 0.088 8.086 8.380 -0.435 0.120 0.448 53 Y N -2.238 118.165 120.300 0.173 0.000 2.470 53 Y HA 0.259 5.058 4.550 0.187 -0.137 0.341 53 Y C -1.336 174.749 175.900 0.307 0.000 1.021 53 Y CA -1.750 56.480 58.100 0.217 0.000 1.025 53 Y CB 3.449 42.039 38.460 0.218 0.000 1.266 53 Y HN 0.290 8.589 8.280 0.031 0.000 0.448 54 Y N 3.015 123.470 120.300 0.259 0.000 2.712 54 Y HA 0.279 4.966 4.550 0.228 0.000 0.328 54 Y C -1.634 174.367 175.900 0.169 0.000 0.995 54 Y CA -1.730 56.494 58.100 0.208 0.000 1.283 54 Y CB 1.192 39.750 38.460 0.163 0.000 1.092 54 Y HN 0.465 9.035 8.280 0.483 0.000 0.519 55 I N 7.148 127.716 120.570 -0.004 0.000 2.256 55 I HA 0.151 4.502 4.170 0.060 -0.145 0.294 55 I C -0.867 174.999 176.117 -0.418 0.000 1.127 55 I CA -2.994 58.264 61.300 -0.071 0.000 1.247 55 I CB -1.643 36.356 38.000 -0.001 0.000 1.460 55 I HN 0.120 8.260 8.210 0.025 0.085 0.511 56 K N 8.536 128.617 120.400 -0.532 0.000 2.315 56 K HA -0.112 3.123 4.320 -1.808 0.000 0.291 56 K C -1.666 174.771 176.600 -0.272 0.000 1.074 56 K CA 0.003 55.790 56.287 -0.833 0.000 0.936 56 K CB 0.375 32.618 32.500 -0.429 0.000 1.049 56 K HN -0.335 7.765 8.250 -0.249 0.000 0.471 57 V N 4.001 123.791 119.914 -0.207 0.000 2.567 57 V HA 0.041 4.190 4.120 -0.088 -0.082 0.289 57 V C -1.451 174.565 176.094 -0.130 0.000 1.049 57 V CA -1.909 60.329 62.300 -0.102 0.000 0.969 57 V CB 2.593 34.367 31.823 -0.082 0.000 0.995 57 V HN 0.168 8.194 8.190 -0.273 0.000 0.471 58 R N 6.882 127.243 120.500 -0.231 0.000 2.349 58 R HA 0.137 3.731 4.340 -1.242 0.000 0.299 58 R C -1.335 174.679 176.300 -0.475 0.000 1.027 58 R CA -0.641 55.112 56.100 -0.580 0.000 0.958 58 R CB 1.153 31.259 30.300 -0.323 0.000 1.047 58 R HN 0.088 8.206 8.270 -0.149 0.062 0.468 59 A N 3.219 125.660 122.820 -0.632 0.000 2.616 59 A HA 0.259 4.463 4.320 -0.192 0.000 0.294 59 A C -1.574 175.892 177.584 -0.196 0.000 1.091 59 A CA -1.122 50.749 52.037 -0.277 0.000 0.971 59 A CB 1.281 20.186 19.000 -0.158 0.000 1.222 59 A HN 0.058 7.501 8.150 -1.179 0.000 0.521 60 G N -0.347 108.319 108.800 -0.224 0.000 2.378 60 G HA2 -0.322 3.683 3.960 0.029 0.000 0.198 60 G HA3 -0.322 3.644 3.960 0.010 0.000 0.198 60 G C -1.815 173.112 174.900 0.046 0.000 1.223 60 G CA 0.019 45.102 45.100 -0.028 0.000 1.088 60 G HN -0.390 7.601 8.290 -0.358 0.084 0.530 61 D N 2.127 122.616 120.400 0.147 0.000 2.338 61 D HA 0.010 4.777 4.640 0.212 0.000 0.208 61 D C 0.423 176.834 176.300 0.184 0.000 0.997 61 D CA 1.478 55.584 54.000 0.176 0.000 0.880 61 D CB 1.118 42.004 40.800 0.142 0.000 0.980 61 D HN 0.211 8.818 8.370 0.163 -0.140 0.509 62 N N -3.482 115.307 118.700 0.147 0.000 2.368 62 N HA 0.000 4.816 4.740 0.125 0.000 0.178 62 N C -0.570 175.025 175.510 0.141 0.000 1.076 62 N CA 0.792 53.919 53.050 0.127 0.000 0.889 62 N CB 1.384 39.924 38.487 0.088 0.000 1.040 62 N HN -0.142 8.315 8.380 0.128 0.000 0.463 63 K N -0.918 119.555 120.400 0.122 0.000 2.156 63 K HA 0.188 4.522 4.320 0.119 0.057 0.250 63 K C -1.790 174.883 176.600 0.122 0.000 0.955 63 K CA -0.615 55.732 56.287 0.101 0.000 0.855 63 K CB 2.445 34.964 32.500 0.031 0.000 1.101 63 K HN -0.721 7.586 8.250 0.095 0.000 0.434 64 Y N -2.481 117.838 120.300 0.031 0.000 2.474 64 Y HA -0.033 4.619 4.550 0.025 -0.086 0.326 64 Y C -1.844 174.077 175.900 0.034 0.000 1.160 64 Y CA 0.166 58.285 58.100 0.031 0.000 1.056 64 Y CB 3.949 42.432 38.460 0.038 0.000 1.330 64 Y HN 0.014 8.398 8.280 0.172 0.000 0.447 65 L N 2.351 123.674 121.223 0.167 0.000 2.211 65 L HA 0.942 5.595 4.340 0.148 -0.223 0.259 65 L C -1.435 175.534 176.870 0.166 0.000 1.031 65 L CA -1.928 52.992 54.840 0.134 0.000 0.877 65 L CB 3.922 46.010 42.059 0.048 0.000 1.457 65 L HN 0.150 8.412 8.230 0.053 0.000 0.466 66 H N -3.028 116.048 119.070 0.010 0.000 3.060 66 H HA 0.203 4.906 4.556 -0.066 -0.186 0.330 66 H C -2.449 172.817 175.328 -0.104 0.000 1.305 66 H CA -0.182 55.823 56.048 -0.072 0.000 1.209 66 H CB 3.929 33.621 29.762 -0.117 0.000 1.913 66 H HN -0.307 8.052 8.280 0.131 0.000 0.534 67 L N -1.750 119.508 121.223 0.058 0.000 2.671 67 L HA 0.399 4.919 4.340 0.116 -0.110 0.259 67 L C -2.991 173.904 176.870 0.041 0.000 1.021 67 L CA -0.404 54.485 54.840 0.082 0.000 0.871 67 L CB 4.728 46.822 42.059 0.060 0.000 1.472 67 L HN 0.384 8.368 8.230 -0.265 0.087 0.410 68 K N 3.632 124.117 120.400 0.141 0.000 2.621 68 K HA 0.244 4.857 4.320 0.252 -0.142 0.233 68 K C -2.351 174.439 176.600 0.316 0.000 0.972 68 K CA -1.839 54.594 56.287 0.244 0.000 0.988 68 K CB 0.858 33.537 32.500 0.297 0.000 1.187 68 K HN -0.272 8.012 8.250 0.188 0.079 0.471 69 V N 5.784 125.918 119.914 0.366 0.000 2.530 69 V HA -0.111 4.213 4.120 0.340 0.000 0.282 69 V C -1.924 174.557 176.094 0.644 0.000 1.048 69 V CA 0.086 62.647 62.300 0.436 0.000 0.997 69 V CB 0.122 32.156 31.823 0.352 0.000 0.987 69 V HN 0.274 8.680 8.190 0.360 0.000 0.477 70 F N 8.576 128.700 119.950 0.290 0.000 2.562 70 F HA 0.421 5.066 4.527 -0.042 -0.143 0.319 70 F C -2.732 173.156 175.800 0.145 0.000 1.154 70 F CA -3.257 54.820 58.000 0.127 0.000 0.931 70 F CB 4.128 43.166 39.000 0.063 0.000 1.198 70 F HN 0.459 9.020 8.300 0.435 0.000 0.444 71 K N 8.363 128.859 120.400 0.160 0.000 2.502 71 K HA 0.094 4.341 4.320 -0.120 0.000 0.244 71 K C -0.462 175.767 176.600 -0.619 0.000 1.249 71 K CA -2.399 53.814 56.287 -0.122 0.000 1.193 71 K CB -1.238 31.367 32.500 0.175 0.000 1.674 71 K HN -0.025 8.513 8.250 0.479 0.000 0.302 72 S N 1.484 116.358 115.700 -1.376 0.000 2.784 72 S HA -0.319 3.062 4.470 -1.815 0.000 0.322 72 S C -0.815 173.549 174.600 -0.394 0.000 1.234 72 S CA 2.715 60.171 58.200 -1.240 0.000 1.064 72 S CB 0.174 62.896 63.200 -0.796 0.000 0.787 72 S HN -0.116 7.343 8.310 -1.330 0.053 0.506 73 L N 4.067 125.197 121.223 -0.155 0.000 2.416 73 L HA 0.536 4.845 4.340 -0.053 0.000 0.274 73 L C -2.860 174.030 176.870 0.033 0.000 1.435 73 L CA -1.391 53.425 54.840 -0.039 0.000 0.668 73 L CB 2.268 44.316 42.059 -0.019 0.000 0.928 73 L HN 0.349 8.549 8.230 -0.050 0.000 0.519 74 P HA 0.155 4.671 4.420 0.082 -0.047 0.226 74 P C -0.066 177.256 177.300 0.038 0.000 1.758 74 P CA -0.106 63.034 63.100 0.067 0.000 0.896 74 P CB -2.237 29.514 31.700 0.086 0.000 1.784 75 G N 1.158 109.974 108.800 0.028 0.000 2.336 75 G HA2 -0.423 3.548 3.960 0.018 0.000 0.233 75 G HA3 -0.423 3.549 3.960 0.020 0.000 0.233 75 G C 0.366 175.273 174.900 0.012 0.000 1.053 75 G CA 0.691 45.802 45.100 0.019 0.000 0.625 75 G HN 0.019 8.229 8.290 0.029 0.098 0.511 76 Q N 0.425 120.231 119.800 0.010 0.000 2.376 76 Q HA -0.119 4.223 4.340 0.004 0.000 0.206 76 Q C -0.868 175.128 176.000 -0.006 0.000 0.921 76 Q CA -0.560 55.244 55.803 0.003 0.000 0.911 76 Q CB 0.385 29.126 28.738 0.004 0.000 1.032 76 Q HN -0.246 7.925 8.270 0.014 0.107 0.510 77 N N -1.946 116.746 118.700 -0.013 0.000 2.573 77 N HA -0.295 4.419 4.740 -0.042 0.000 0.280 77 N C -1.682 173.808 175.510 -0.033 0.000 1.187 77 N CA 0.924 53.958 53.050 -0.027 0.000 0.717 77 N CB -0.905 37.572 38.487 -0.015 0.000 0.899 77 N HN -0.001 8.375 8.380 -0.008 0.000 0.546 78 E N 2.524 122.696 120.200 -0.047 0.000 3.170 78 E HA 0.159 4.490 4.350 -0.031 0.000 0.212 78 E C -1.043 175.521 176.600 -0.060 0.000 1.143 78 E CA -0.982 55.393 56.400 -0.041 0.000 1.139 78 E CB -0.743 28.940 29.700 -0.028 0.000 1.346 78 E HN 0.096 8.420 8.360 -0.061 0.000 0.432 79 D N -1.659 118.703 120.400 -0.063 0.000 10.852 79 D HA -0.313 4.293 4.640 -0.057 0.000 0.361 79 D C -0.840 175.383 176.300 -0.128 0.000 3.101 79 D CA 1.294 55.252 54.000 -0.071 0.000 2.575 79 D CB 0.787 41.556 40.800 -0.051 0.000 1.168 79 D HN -0.220 8.119 8.370 -0.052 0.000 0.953 80 L N -6.041 115.107 121.223 -0.124 0.000 2.867 80 L HA 0.120 4.351 4.340 -0.348 -0.100 0.158 80 L C -0.886 175.859 176.870 -0.208 0.000 1.387 80 L CA -0.239 54.474 54.840 -0.211 0.000 1.696 80 L CB 1.180 43.181 42.059 -0.098 0.000 2.480 80 L HN -0.043 8.140 8.230 -0.078 0.000 0.522 81 V N -4.380 115.453 119.914 -0.134 0.000 3.155 81 V HA 0.041 4.180 4.120 0.031 0.000 0.272 81 V C -2.609 173.600 176.094 0.192 0.000 1.639 81 V CA 0.025 62.337 62.300 0.021 0.000 1.006 81 V CB 4.619 36.452 31.823 0.016 0.000 1.244 81 V HN 0.124 8.258 8.190 -0.093 0.000 0.458 82 L N 1.722 123.079 121.223 0.224 0.000 2.470 82 L HA 0.499 5.230 4.340 0.339 -0.188 0.256 82 L C 0.018 177.113 176.870 0.374 0.000 1.357 82 L CA -0.568 54.449 54.840 0.296 0.000 0.902 82 L CB 0.826 43.030 42.059 0.242 0.000 1.121 82 L HN 0.300 8.637 8.230 0.178 0.000 0.507 83 T N -0.252 114.512 114.554 0.351 0.000 3.077 83 T HA -0.171 4.421 4.350 0.404 0.000 0.269 83 T C 0.416 175.271 174.700 0.258 0.000 1.146 83 T CA 1.714 64.015 62.100 0.335 0.000 1.091 83 T CB -0.152 68.847 68.868 0.218 0.000 0.892 83 T HN -0.128 8.325 8.240 0.355 0.000 0.533 84 G N 0.039 108.995 108.800 0.261 0.000 2.420 84 G HA2 0.307 4.084 3.960 -0.305 0.000 0.331 84 G HA3 0.307 4.304 3.960 0.059 -0.002 0.331 84 G C -2.419 172.564 174.900 0.137 0.000 1.168 84 G CA -0.780 44.319 45.100 -0.001 0.000 0.936 84 G HN -0.853 7.549 8.290 0.332 0.087 0.479 85 Y N -3.812 116.536 120.300 0.079 0.000 2.211 85 Y HA 0.140 4.792 4.550 0.070 -0.061 0.317 85 Y C -2.666 173.273 175.900 0.065 0.000 1.366 85 Y CA -0.928 57.213 58.100 0.069 0.000 1.379 85 Y CB -0.306 38.190 38.460 0.059 0.000 1.287 85 Y HN 0.001 7.958 8.280 -0.538 0.000 0.412 86 Q N 1.279 121.174 119.800 0.158 0.000 2.472 86 Q HA 0.214 4.643 4.340 0.147 0.000 0.281 86 Q C -1.928 174.140 176.000 0.113 0.000 0.997 86 Q CA -0.894 54.980 55.803 0.119 0.000 0.828 86 Q CB 4.889 33.667 28.738 0.067 0.000 1.443 86 Q HN 0.541 8.908 8.270 0.162 0.000 0.390 87 V N 2.389 122.362 119.914 0.099 0.000 4.635 87 V HA 0.373 4.533 4.120 0.067 0.000 0.272 87 V C -1.491 174.647 176.094 0.073 0.000 1.265 87 V CA -1.225 61.120 62.300 0.075 0.000 0.747 87 V CB 1.544 33.406 31.823 0.065 0.000 1.246 87 V HN 0.348 8.599 8.190 0.100 0.000 0.404 88 D N -4.919 115.517 120.400 0.060 0.000 3.035 88 D HA 0.259 5.171 4.640 0.098 -0.214 0.248 88 D C -0.054 176.285 176.300 0.066 0.000 1.260 88 D CA -1.620 52.421 54.000 0.068 0.000 1.058 88 D CB 1.803 42.624 40.800 0.036 0.000 1.262 88 D HN -0.332 8.068 8.370 0.050 0.000 0.633 89 K N -2.616 117.822 120.400 0.063 0.000 3.159 89 K HA -0.424 3.925 4.320 0.049 0.000 0.417 89 K C -2.053 174.589 176.600 0.070 0.000 0.448 89 K CA 2.183 58.504 56.287 0.056 0.000 1.840 89 K CB -0.299 32.228 32.500 0.045 0.000 0.822 89 K HN 0.493 8.779 8.250 0.060 0.000 0.428 90 N N -5.547 113.202 118.700 0.081 0.000 3.759 90 N HA -0.098 4.703 4.740 0.102 0.000 0.118 90 N C -0.844 174.705 175.510 0.065 0.000 0.888 90 N CA 0.097 53.194 53.050 0.078 0.000 3.195 90 N CB 0.515 39.035 38.487 0.055 0.000 1.225 90 N HN -0.129 8.197 8.380 0.083 0.104 0.809 91 K N -0.228 120.220 120.400 0.079 0.000 2.225 91 K HA 0.081 4.424 4.320 0.039 0.000 0.204 91 K C 0.408 177.042 176.600 0.057 0.000 1.047 91 K CA 1.706 58.028 56.287 0.058 0.000 0.970 91 K CB 0.694 33.230 32.500 0.060 0.000 0.939 91 K HN -0.263 8.049 8.250 0.103 0.000 0.472 92 D N -1.217 119.250 120.400 0.111 0.000 2.325 92 D HA -0.053 4.619 4.640 0.053 0.000 0.234 92 D C -1.272 175.034 176.300 0.010 0.000 1.122 92 D CA -0.633 53.435 54.000 0.114 0.000 0.850 92 D CB 0.000 40.956 40.800 0.260 0.000 0.921 92 D HN -0.590 7.870 8.370 0.150 0.000 0.513 93 D N -0.418 119.990 120.400 0.014 0.000 2.389 93 D HA -0.247 4.312 4.640 -0.134 0.000 0.278 93 D C -0.895 175.273 176.300 -0.221 0.000 1.398 93 D CA 1.395 55.338 54.000 -0.095 0.000 1.090 93 D CB -0.550 40.253 40.800 0.004 0.000 1.108 93 D HN -0.085 8.279 8.370 0.059 0.040 0.532 94 E N 4.182 124.105 120.200 -0.462 0.000 2.302 94 E HA 0.198 4.434 4.350 -0.189 0.000 0.263 94 E C -1.640 174.744 176.600 -0.360 0.000 0.897 94 E CA -1.090 55.130 56.400 -0.300 0.000 0.809 94 E CB 3.489 33.080 29.700 -0.181 0.000 1.270 94 E HN -0.230 7.582 8.360 -0.913 0.000 0.410 95 L N 6.043 127.139 121.223 -0.211 0.000 2.401 95 L HA 0.146 4.387 4.340 -0.165 0.000 0.283 95 L C -0.259 176.565 176.870 -0.077 0.000 1.151 95 L CA 0.743 55.500 54.840 -0.138 0.000 0.942 95 L CB -0.452 41.559 42.059 -0.080 0.000 1.283 95 L HN 0.375 8.511 8.230 -0.156 0.000 0.442 96 T N 1.983 116.504 114.554 -0.056 0.000 2.919 96 T HA 0.275 4.621 4.350 -0.006 0.000 0.282 96 T C -0.342 174.379 174.700 0.036 0.000 1.020 96 T CA -1.765 60.335 62.100 -0.000 0.000 0.994 96 T CB 2.559 71.442 68.868 0.025 0.000 1.180 96 T HN -0.400 7.792 8.240 -0.081 0.000 0.566 97 G N 1.817 110.655 108.800 0.063 0.000 2.627 97 G HA2 -0.163 3.868 3.960 0.118 0.000 0.680 97 G HA3 -0.163 3.851 3.960 0.089 0.000 0.680 97 G C -0.773 174.207 174.900 0.133 0.000 1.341 97 G CA -0.576 44.585 45.100 0.101 0.000 0.835 97 G HN -0.046 8.282 8.290 0.063 0.000 0.643 98 F N 0.000 119.952 119.950 0.003 0.000 2.286 98 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 98 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 98 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 98 F HN 0.000 8.478 8.300 0.296 0.000 0.574