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 1r2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDIYKAAVE QLTDEQKNEF KAAFDIFIQD AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.514 4.480 0.056 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 N N 2.127 120.877 118.700 0.083 0.000 2.399 2 N HA 0.195 4.921 4.740 -0.022 0.000 0.284 2 N C -1.715 173.817 175.510 0.037 0.000 1.025 2 N CA 0.655 53.730 53.050 0.043 0.000 0.885 2 N CB 1.653 40.209 38.487 0.116 0.000 1.339 2 N HN 0.189 8.638 8.380 0.115 0.000 0.487 3 D N 1.513 121.885 120.400 -0.048 0.000 2.462 3 D HA 0.244 4.898 4.640 0.023 0.000 0.221 3 D C 0.566 176.807 176.300 -0.099 0.000 1.173 3 D CA 0.138 54.119 54.000 -0.032 0.000 0.831 3 D CB 0.996 41.783 40.800 -0.021 0.000 1.001 3 D HN 0.296 8.620 8.370 -0.076 0.000 0.499 4 I N -3.101 117.316 120.570 -0.255 0.000 2.852 4 I HA -0.079 3.985 4.170 -0.177 0.000 0.264 4 I C 0.132 176.083 176.117 -0.277 0.000 1.179 4 I CA 1.829 62.949 61.300 -0.300 0.000 1.480 4 I CB -0.393 37.363 38.000 -0.405 0.000 1.111 4 I HN -0.333 7.598 8.210 -0.349 0.069 0.441 5 Y N 0.131 120.418 120.300 -0.021 0.000 2.293 5 Y HA -0.345 4.187 4.550 -0.030 0.000 0.291 5 Y C 2.075 177.960 175.900 -0.024 0.000 1.137 5 Y CA 3.568 61.653 58.100 -0.025 0.000 1.202 5 Y CB -1.178 37.268 38.460 -0.023 0.000 0.990 5 Y HN -0.230 7.761 8.280 -0.481 0.000 0.537 6 K N -2.000 118.465 120.400 0.109 0.000 2.116 6 K HA -0.224 4.135 4.320 0.065 0.000 0.203 6 K C 1.751 178.361 176.600 0.018 0.000 1.052 6 K CA 1.844 58.166 56.287 0.058 0.000 0.952 6 K CB -1.308 31.219 32.500 0.044 0.000 0.729 6 K HN -0.055 8.229 8.250 0.090 0.019 0.446 7 A N -2.028 120.787 122.820 -0.008 0.000 2.016 7 A HA 0.027 4.338 4.320 -0.016 0.000 0.217 7 A C 0.983 178.552 177.584 -0.026 0.000 1.162 7 A CA 2.029 54.052 52.037 -0.024 0.000 0.662 7 A CB -0.441 18.534 19.000 -0.042 0.000 0.812 7 A HN -0.733 7.330 8.150 -0.020 0.075 0.450 8 A N -2.971 119.834 122.820 -0.025 0.000 1.943 8 A HA -0.148 4.152 4.320 -0.033 0.000 0.213 8 A C 1.318 178.896 177.584 -0.010 0.000 1.181 8 A CA 2.360 54.383 52.037 -0.023 0.000 0.653 8 A CB 0.421 19.406 19.000 -0.025 0.000 0.833 8 A HN -0.096 7.827 8.150 -0.023 0.213 0.451 9 V N -1.504 118.417 119.914 0.013 0.000 2.469 9 V HA -0.372 3.743 4.120 -0.008 0.000 0.251 9 V C 1.134 177.222 176.094 -0.011 0.000 1.064 9 V CA 3.282 65.585 62.300 0.005 0.000 1.066 9 V CB -0.376 31.462 31.823 0.025 0.000 0.667 9 V HN -0.199 7.903 8.190 0.033 0.108 0.461 10 E N -3.708 116.487 120.200 -0.008 0.000 2.274 10 E HA -0.177 4.166 4.350 -0.010 0.000 0.194 10 E C 0.980 177.568 176.600 -0.021 0.000 0.996 10 E CA 1.706 58.099 56.400 -0.012 0.000 0.840 10 E CB 0.040 29.735 29.700 -0.009 0.000 0.772 10 E HN -0.749 7.588 8.360 -0.003 0.021 0.491 11 Q N -2.653 117.131 119.800 -0.026 0.000 2.096 11 Q HA -0.135 4.188 4.340 -0.028 0.000 0.197 11 Q C 1.017 176.990 176.000 -0.045 0.000 0.964 11 Q CA 0.736 56.520 55.803 -0.033 0.000 0.838 11 Q CB 0.806 29.523 28.738 -0.034 0.000 0.906 11 Q HN -0.435 7.651 8.270 -0.024 0.169 0.444 12 L N 0.413 121.601 121.223 -0.058 0.000 2.461 12 L HA -0.109 4.170 4.340 -0.101 0.000 0.272 12 L C -0.466 176.360 176.870 -0.075 0.000 1.197 12 L CA 0.831 55.617 54.840 -0.090 0.000 0.836 12 L CB 0.205 42.189 42.059 -0.125 0.000 1.105 12 L HN -0.531 7.669 8.230 -0.050 0.000 0.477 13 T N -3.131 111.371 114.554 -0.087 0.000 2.936 13 T HA 0.186 4.510 4.350 -0.043 0.000 0.282 13 T C 0.421 175.085 174.700 -0.061 0.000 1.003 13 T CA -2.278 59.786 62.100 -0.060 0.000 1.005 13 T CB 1.547 70.386 68.868 -0.048 0.000 1.097 13 T HN -0.338 7.833 8.240 -0.114 0.000 0.532 14 D N 0.798 121.180 120.400 -0.030 0.000 2.178 14 D HA -0.208 4.427 4.640 -0.008 0.000 0.202 14 D C 2.093 178.387 176.300 -0.009 0.000 0.974 14 D CA 4.190 58.183 54.000 -0.012 0.000 0.841 14 D CB -0.080 40.721 40.800 0.002 0.000 0.953 14 D HN 0.348 8.705 8.370 -0.023 0.000 0.478 15 E N -1.290 118.900 120.200 -0.017 0.000 2.077 15 E HA -0.320 4.041 4.350 0.018 0.000 0.193 15 E C 1.998 178.585 176.600 -0.023 0.000 0.989 15 E CA 2.798 59.196 56.400 -0.004 0.000 0.800 15 E CB -0.942 28.756 29.700 -0.003 0.000 0.746 15 E HN 0.409 8.736 8.360 -0.022 0.020 0.452 16 Q N -0.146 119.591 119.800 -0.105 0.000 2.050 16 Q HA -0.290 3.928 4.340 -0.204 0.000 0.202 16 Q C 2.668 178.470 176.000 -0.331 0.000 0.980 16 Q CA 3.057 58.697 55.803 -0.271 0.000 0.840 16 Q CB -0.175 28.324 28.738 -0.398 0.000 0.898 16 Q HN -0.123 8.001 8.270 -0.100 0.086 0.424 17 K N -0.814 119.484 120.400 -0.171 0.000 2.148 17 K HA -0.302 4.043 4.320 0.042 0.000 0.204 17 K C 2.503 179.233 176.600 0.217 0.000 1.050 17 K CA 3.094 59.405 56.287 0.040 0.000 0.942 17 K CB -0.473 32.071 32.500 0.074 0.000 0.724 17 K HN -0.522 7.644 8.250 -0.140 0.000 0.446 18 N N 0.427 119.203 118.700 0.128 0.000 2.084 18 N HA -0.310 4.513 4.740 0.139 0.000 0.190 18 N C 2.039 177.676 175.510 0.210 0.000 1.030 18 N CA 3.773 56.909 53.050 0.142 0.000 0.849 18 N CB 0.154 38.691 38.487 0.085 0.000 1.012 18 N HN 0.017 8.318 8.380 0.058 0.114 0.423 19 E N 0.273 120.616 120.200 0.237 0.000 2.072 19 E HA -0.291 4.206 4.350 0.246 0.000 0.191 19 E C 2.505 179.437 176.600 0.553 0.000 0.985 19 E CA 3.060 59.657 56.400 0.327 0.000 0.801 19 E CB -0.111 29.778 29.700 0.315 0.000 0.750 19 E HN -0.216 8.245 8.360 0.168 0.000 0.452 20 F N -0.363 119.805 119.950 0.362 0.000 2.134 20 F HA -0.282 4.746 4.527 0.834 0.000 0.299 20 F C 2.347 178.527 175.800 0.634 0.000 1.097 20 F CA 1.915 60.312 58.000 0.663 0.000 1.264 20 F CB -0.609 38.767 39.000 0.627 0.000 1.001 20 F HN 0.117 8.816 8.300 0.666 0.000 0.479 21 K N -0.465 120.311 120.400 0.627 0.000 2.026 21 K HA -0.366 3.913 4.320 -0.068 0.000 0.208 21 K C 2.021 178.710 176.600 0.150 0.000 1.048 21 K CA 2.525 58.935 56.287 0.205 0.000 0.929 21 K CB -0.609 31.933 32.500 0.070 0.000 0.713 21 K HN 0.242 8.740 8.250 0.592 0.106 0.439 22 A N -1.613 121.317 122.820 0.184 0.000 1.898 22 A HA -0.155 4.206 4.320 0.069 0.000 0.216 22 A C 2.031 179.690 177.584 0.125 0.000 1.181 22 A CA 2.970 55.079 52.037 0.120 0.000 0.620 22 A CB -0.930 18.139 19.000 0.115 0.000 0.819 22 A HN -0.308 7.982 8.150 0.233 0.000 0.442 23 A N -2.386 120.554 122.820 0.201 0.000 2.070 23 A HA -0.264 4.149 4.320 0.155 0.000 0.220 23 A C 1.338 178.973 177.584 0.085 0.000 1.159 23 A CA 2.496 54.639 52.037 0.176 0.000 0.656 23 A CB -0.527 18.633 19.000 0.268 0.000 0.800 23 A HN 0.322 8.531 8.150 0.285 0.112 0.453 24 F N -1.203 118.666 119.950 -0.135 0.000 2.188 24 F HA -0.317 4.009 4.527 -0.335 0.000 0.289 24 F C 1.250 177.002 175.800 -0.079 0.000 1.082 24 F CA 3.610 61.470 58.000 -0.234 0.000 1.282 24 F CB 1.089 39.929 39.000 -0.266 0.000 1.060 24 F HN -0.582 7.696 8.300 0.218 0.153 0.493 25 D N -0.410 120.065 120.400 0.125 0.000 2.158 25 D HA -0.366 4.315 4.640 0.069 0.000 0.197 25 D C 1.603 177.876 176.300 -0.045 0.000 0.995 25 D CA 3.824 57.846 54.000 0.036 0.000 0.846 25 D CB 0.748 41.553 40.800 0.008 0.000 0.941 25 D HN 0.055 8.407 8.370 0.149 0.108 0.456 26 I N -5.780 114.744 120.570 -0.077 0.000 2.264 26 I HA -0.396 3.674 4.170 -0.167 0.000 0.248 26 I C 2.205 178.124 176.117 -0.329 0.000 1.111 26 I CA 2.897 64.073 61.300 -0.205 0.000 1.382 26 I CB -0.300 37.540 38.000 -0.267 0.000 1.060 26 I HN -0.423 7.758 8.210 -0.029 0.011 0.418 27 F N -1.377 118.445 119.950 -0.214 0.000 2.335 27 F HA -0.108 4.311 4.527 -0.180 0.000 0.296 27 F C 0.874 176.527 175.800 -0.244 0.000 1.091 27 F CA 3.201 61.050 58.000 -0.252 0.000 1.399 27 F CB 0.961 39.734 39.000 -0.377 0.000 1.067 27 F HN -0.760 7.410 8.300 -0.037 0.108 0.520 28 I N -3.586 116.930 120.570 -0.091 0.000 3.832 28 I HA -0.000 4.135 4.170 -0.058 0.000 0.324 28 I C 0.417 176.514 176.117 -0.033 0.000 1.447 28 I CA -2.495 58.767 61.300 -0.063 0.000 1.242 28 I CB -3.227 34.767 38.000 -0.010 0.000 1.212 28 I HN -0.254 7.788 8.210 -0.115 0.100 0.415 29 Q N -0.283 119.484 119.800 -0.055 0.000 2.230 29 Q HA -0.089 4.224 4.340 -0.044 0.000 0.202 29 Q C 0.350 176.330 176.000 -0.034 0.000 0.963 29 Q CA 1.727 57.499 55.803 -0.052 0.000 0.866 29 Q CB 0.462 29.153 28.738 -0.078 0.000 0.931 29 Q HN -0.025 8.095 8.270 -0.072 0.107 0.452 30 D N -2.008 118.375 120.400 -0.028 0.000 3.118 30 D HA 0.106 4.738 4.640 -0.014 0.000 0.352 30 D C -1.438 174.856 176.300 -0.010 0.000 1.498 30 D CA 0.086 54.075 54.000 -0.017 0.000 0.759 30 D CB 0.349 41.136 40.800 -0.020 0.000 1.251 30 D HN 0.014 8.344 8.370 -0.032 0.021 0.504 31 A N -0.427 122.389 122.820 -0.006 0.000 2.366 31 A HA -0.013 4.305 4.320 -0.004 0.000 0.249 31 A C 0.658 178.246 177.584 0.008 0.000 1.084 31 A CA 0.374 52.411 52.037 -0.000 0.000 0.794 31 A CB 0.522 19.524 19.000 0.002 0.000 1.034 31 A HN -0.403 7.742 8.150 -0.007 0.000 0.491 32 E N 2.164 122.370 120.200 0.009 0.000 2.051 32 E HA -0.259 4.096 4.350 0.008 0.000 0.189 32 E C 0.644 177.255 176.600 0.019 0.000 0.979 32 E CA 2.350 58.757 56.400 0.011 0.000 0.803 32 E CB 0.256 29.961 29.700 0.009 0.000 0.761 32 E HN 0.514 8.878 8.360 0.007 0.000 0.451 33 D N -3.627 116.789 120.400 0.027 0.000 2.463 33 D HA 0.198 4.856 4.640 0.031 0.000 0.237 33 D C -0.384 175.951 176.300 0.057 0.000 1.013 33 D CA 0.377 54.400 54.000 0.038 0.000 0.910 33 D CB 1.103 41.927 40.800 0.041 0.000 1.080 33 D HN -0.073 8.313 8.370 0.027 0.000 0.498 34 G N -0.432 108.412 108.800 0.073 0.000 2.565 34 G HA2 -0.235 3.785 3.960 0.100 0.000 0.156 34 G HA3 -0.235 3.799 3.960 0.124 0.000 0.156 34 G C -2.003 173.037 174.900 0.232 0.000 1.074 34 G CA -0.197 44.978 45.100 0.125 0.000 0.804 34 G HN 0.018 8.342 8.290 0.056 0.000 0.496 35 C N -3.289 116.090 119.300 0.133 0.000 3.321 35 C HA 0.448 5.143 4.460 0.392 0.000 0.329 35 C C -1.653 173.264 174.990 -0.121 0.000 1.394 35 C CA -2.734 56.371 59.018 0.145 0.000 1.291 35 C CB 3.646 31.497 27.740 0.185 0.000 1.606 35 C HN -0.721 7.542 8.230 0.054 0.000 0.463 36 I N -5.171 115.261 120.570 -0.231 0.000 3.501 36 I HA 0.317 4.325 4.170 -0.271 0.000 0.297 36 I C -0.990 175.030 176.117 -0.160 0.000 1.199 36 I CA -1.735 59.380 61.300 -0.308 0.000 0.987 36 I CB 1.697 39.354 38.000 -0.572 0.000 1.365 36 I HN 0.552 8.593 8.210 -0.115 0.099 0.574 37 S N -0.738 114.850 115.700 -0.186 0.000 2.554 37 S HA 0.312 4.742 4.470 -0.067 0.000 0.278 37 S C 1.542 176.083 174.600 -0.100 0.000 1.242 37 S CA -0.528 57.607 58.200 -0.109 0.000 1.051 37 S CB 0.798 63.941 63.200 -0.094 0.000 0.986 37 S HN -0.007 8.139 8.310 -0.273 0.000 0.502 38 T N 4.208 118.732 114.554 -0.050 0.000 2.759 38 T HA -0.307 4.029 4.350 -0.024 0.000 0.269 38 T C 1.954 176.626 174.700 -0.046 0.000 1.042 38 T CA 3.523 65.603 62.100 -0.033 0.000 1.140 38 T CB -0.285 68.575 68.868 -0.014 0.000 0.864 38 T HN 0.219 8.438 8.240 -0.036 0.000 0.455 39 K N -0.339 120.032 120.400 -0.049 0.000 2.288 39 K HA -0.164 4.135 4.320 -0.035 0.000 0.201 39 K C 2.014 178.573 176.600 -0.069 0.000 1.048 39 K CA 2.386 58.645 56.287 -0.045 0.000 0.956 39 K CB -0.637 31.843 32.500 -0.033 0.000 0.746 39 K HN -0.263 7.950 8.250 -0.046 0.009 0.461 40 E N -0.639 119.491 120.200 -0.117 0.000 2.502 40 E HA -0.094 4.176 4.350 -0.133 0.000 0.194 40 E C 0.757 177.228 176.600 -0.215 0.000 1.062 40 E CA 0.806 57.091 56.400 -0.191 0.000 0.867 40 E CB -0.460 29.042 29.700 -0.330 0.000 0.888 40 E HN -0.714 7.412 8.360 -0.119 0.163 0.510 41 L N 0.053 121.198 121.223 -0.130 0.000 2.042 41 L HA -0.257 4.035 4.340 -0.080 0.000 0.210 41 L C 1.343 178.181 176.870 -0.053 0.000 1.076 41 L CA 3.000 57.794 54.840 -0.077 0.000 0.749 41 L CB -0.708 41.330 42.059 -0.034 0.000 0.893 41 L HN -0.455 7.526 8.230 -0.102 0.187 0.432 42 G N -4.779 103.995 108.800 -0.045 0.000 2.498 42 G HA2 -0.371 3.581 3.960 -0.013 0.000 0.219 42 G HA3 -0.371 3.579 3.960 -0.016 0.000 0.219 42 G C 0.951 175.846 174.900 -0.008 0.000 1.119 42 G CA 1.752 46.840 45.100 -0.020 0.000 0.766 42 G HN -0.201 8.051 8.290 -0.050 0.008 0.552 43 K N 1.548 121.931 120.400 -0.028 0.000 2.137 43 K HA -0.032 4.315 4.320 0.045 0.000 0.202 43 K C 2.120 178.755 176.600 0.058 0.000 1.052 43 K CA 1.747 58.046 56.287 0.020 0.000 0.961 43 K CB 0.091 32.606 32.500 0.025 0.000 0.741 43 K HN -0.440 7.583 8.250 -0.072 0.183 0.452 44 V N -1.474 118.433 119.914 -0.011 0.000 2.515 44 V HA -0.324 3.909 4.120 0.188 0.000 0.250 44 V C 1.510 177.669 176.094 0.109 0.000 1.058 44 V CA 3.531 65.882 62.300 0.084 0.000 1.064 44 V CB -1.147 30.716 31.823 0.067 0.000 0.675 44 V HN -0.554 7.573 8.190 -0.106 0.000 0.461 45 M N -1.090 118.543 119.600 0.055 0.000 2.159 45 M HA -0.347 4.155 4.480 0.036 0.000 0.263 45 M C 2.230 178.567 176.300 0.060 0.000 1.063 45 M CA 3.450 58.775 55.300 0.041 0.000 1.110 45 M CB -1.516 31.091 32.600 0.012 0.000 1.374 45 M HN -0.276 8.030 8.290 0.028 0.000 0.411 46 R N -1.459 119.077 120.500 0.060 0.000 2.092 46 R HA -0.144 4.405 4.340 0.052 -0.178 0.231 46 R C 2.721 179.068 176.300 0.079 0.000 1.119 46 R CA 2.832 58.969 56.100 0.062 0.000 0.970 46 R CB -0.181 30.152 30.300 0.056 0.000 0.864 46 R HN -0.721 7.571 8.270 0.054 0.010 0.440 47 M N -2.019 117.645 119.600 0.106 0.000 2.236 47 M HA -0.232 4.305 4.480 0.095 0.000 0.266 47 M C 1.936 178.314 176.300 0.129 0.000 1.070 47 M CA 2.575 57.946 55.300 0.118 0.000 1.137 47 M CB 0.357 33.049 32.600 0.154 0.000 1.378 47 M HN -0.698 7.553 8.290 0.116 0.108 0.426 48 L N -2.678 118.634 121.223 0.148 0.000 1.988 48 L HA -0.104 4.363 4.340 0.211 0.000 0.207 48 L C 0.912 177.868 176.870 0.143 0.000 1.071 48 L CA 1.358 56.305 54.840 0.179 0.000 0.744 48 L CB 1.083 43.257 42.059 0.190 0.000 0.893 48 L HN -0.002 8.208 8.230 0.140 0.103 0.433 49 G N -3.519 105.346 108.800 0.109 0.000 2.885 49 G HA2 -0.115 3.888 3.960 0.072 0.000 0.233 49 G HA3 -0.115 3.898 3.960 0.089 0.000 0.233 49 G C -1.918 173.022 174.900 0.067 0.000 2.964 49 G CA -0.106 45.044 45.100 0.084 0.000 0.824 49 G HN -0.264 8.086 8.290 0.099 0.000 0.441 50 Q N -1.165 118.668 119.800 0.055 0.000 2.522 50 Q HA 0.205 4.566 4.340 0.035 0.000 0.285 50 Q C -2.487 173.531 176.000 0.030 0.000 0.982 50 Q CA -0.729 55.097 55.803 0.038 0.000 0.805 50 Q CB 4.780 33.537 28.738 0.032 0.000 1.457 50 Q HN 0.079 8.384 8.270 0.058 0.000 0.394 51 N N 0.258 118.972 118.700 0.022 0.000 2.716 51 N HA 0.333 5.084 4.740 0.019 0.000 0.245 51 N C -2.176 173.341 175.510 0.011 0.000 1.495 51 N CA -1.870 51.191 53.050 0.018 0.000 0.759 51 N CB 0.648 39.147 38.487 0.019 0.000 1.261 51 N HN 0.281 8.673 8.380 0.020 0.000 0.515 52 P HA 0.241 4.663 4.420 0.004 0.000 0.312 52 P C -1.118 176.183 177.300 0.003 0.000 1.308 52 P CA -0.519 62.583 63.100 0.003 0.000 0.743 52 P CB 1.596 33.296 31.700 -0.001 0.000 1.364 53 T N -4.326 110.229 114.554 0.000 0.000 2.938 53 T HA 0.483 4.834 4.350 0.001 0.000 0.285 53 T C -0.436 174.263 174.700 -0.002 0.000 1.028 53 T CA -3.697 58.403 62.100 0.000 0.000 1.005 53 T CB 1.539 70.406 68.868 -0.000 0.000 1.157 53 T HN -0.450 7.790 8.240 -0.001 0.000 0.550 54 P HA -0.010 4.407 4.420 -0.005 0.000 0.222 54 P C 0.895 178.193 177.300 -0.004 0.000 1.153 54 P CA 2.276 65.374 63.100 -0.004 0.000 0.798 54 P CB 0.208 31.907 31.700 -0.003 0.000 0.796 55 E N -0.367 119.831 120.200 -0.003 0.000 2.122 55 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 55 E C 2.054 178.652 176.600 -0.004 0.000 0.977 55 E CA 2.527 58.925 56.400 -0.003 0.000 0.820 55 E CB -0.440 29.259 29.700 -0.002 0.000 0.770 55 E HN -0.507 7.828 8.360 -0.002 0.025 0.462 56 E N 0.681 120.879 120.200 -0.004 0.000 2.028 56 E HA -0.271 4.076 4.350 -0.005 0.000 0.191 56 E C 2.439 179.035 176.600 -0.007 0.000 0.988 56 E CA 2.857 59.254 56.400 -0.005 0.000 0.799 56 E CB 0.296 29.994 29.700 -0.004 0.000 0.755 56 E HN -0.067 8.291 8.360 -0.003 0.000 0.447 57 L N -1.570 119.648 121.223 -0.008 0.000 2.083 57 L HA -0.172 4.160 4.340 -0.014 0.000 0.209 57 L C 1.638 178.502 176.870 -0.011 0.000 1.083 57 L CA 2.837 57.670 54.840 -0.012 0.000 0.752 57 L CB -0.119 41.932 42.059 -0.013 0.000 0.899 57 L HN -0.180 8.046 8.230 -0.007 0.000 0.433 58 Q N -0.467 119.328 119.800 -0.008 0.000 2.061 58 Q HA -0.454 3.882 4.340 -0.008 0.000 0.204 58 Q C 2.194 178.191 176.000 -0.005 0.000 0.984 58 Q CA 3.331 59.130 55.803 -0.007 0.000 0.846 58 Q CB -0.598 28.137 28.738 -0.005 0.000 0.902 58 Q HN -0.368 7.882 8.270 -0.007 0.016 0.421 59 E N -0.978 119.220 120.200 -0.005 0.000 2.110 59 E HA -0.350 3.999 4.350 -0.002 0.000 0.193 59 E C 2.679 179.277 176.600 -0.003 0.000 0.988 59 E CA 2.804 59.202 56.400 -0.003 0.000 0.804 59 E CB -0.256 29.442 29.700 -0.004 0.000 0.745 59 E HN -0.683 7.673 8.360 -0.005 0.000 0.458 60 M N -0.495 119.100 119.600 -0.007 0.000 2.086 60 M HA -0.355 4.121 4.480 -0.008 0.000 0.261 60 M C 2.410 178.706 176.300 -0.007 0.000 1.067 60 M CA 4.369 59.663 55.300 -0.010 0.000 1.116 60 M CB 0.224 32.812 32.600 -0.020 0.000 1.348 60 M HN -0.767 7.421 8.290 -0.009 0.097 0.407 61 I N 0.652 121.218 120.570 -0.006 0.000 2.052 61 I HA -0.710 3.461 4.170 0.002 0.000 0.235 61 I C 1.565 177.686 176.117 0.006 0.000 1.046 61 I CA 5.037 66.337 61.300 -0.000 0.000 1.308 61 I CB -0.354 37.644 38.000 -0.003 0.000 1.031 61 I HN 0.201 8.406 8.210 -0.009 0.000 0.395 62 D N -2.308 118.095 120.400 0.005 0.000 2.172 62 D HA -0.403 4.243 4.640 0.009 0.000 0.196 62 D C 1.260 177.566 176.300 0.011 0.000 0.999 62 D CA 3.451 57.456 54.000 0.007 0.000 0.856 62 D CB 0.050 40.853 40.800 0.005 0.000 0.934 62 D HN -0.536 7.835 8.370 0.002 0.000 0.453 63 E N -2.958 117.249 120.200 0.011 0.000 2.031 63 E HA -0.264 4.097 4.350 0.019 0.000 0.193 63 E C 1.996 178.612 176.600 0.026 0.000 0.994 63 E CA 2.302 58.712 56.400 0.017 0.000 0.800 63 E CB 0.678 30.386 29.700 0.013 0.000 0.752 63 E HN -0.570 7.702 8.360 0.006 0.092 0.447 64 V N -8.726 111.199 119.914 0.020 0.000 2.871 64 V HA -0.143 3.998 4.120 0.035 0.000 0.256 64 V C 0.245 176.349 176.094 0.018 0.000 1.082 64 V CA 1.467 63.780 62.300 0.021 0.000 1.105 64 V CB 0.152 31.978 31.823 0.005 0.000 0.713 64 V HN -0.251 7.946 8.190 0.012 0.000 0.473 65 D N 1.544 121.955 120.400 0.019 0.000 2.441 65 D HA -0.123 4.766 4.640 0.025 -0.234 0.243 65 D C 0.168 176.477 176.300 0.015 0.000 1.257 65 D CA 1.089 55.101 54.000 0.020 0.000 1.027 65 D CB -0.762 40.050 40.800 0.018 0.000 1.084 65 D HN -0.184 8.060 8.370 0.017 0.136 0.514 66 E N 3.092 123.297 120.200 0.008 0.000 2.106 66 E HA -0.285 4.069 4.350 0.007 0.000 0.192 66 E C 0.903 177.506 176.600 0.005 0.000 0.984 66 E CA 2.241 58.642 56.400 0.001 0.000 0.806 66 E CB 0.246 29.934 29.700 -0.021 0.000 0.750 66 E HN -0.199 8.149 8.360 0.006 0.016 0.458 67 D N -3.174 117.231 120.400 0.009 0.000 2.162 67 D HA -0.060 4.584 4.640 0.007 0.000 0.205 67 D C 1.116 177.423 176.300 0.012 0.000 0.964 67 D CA 0.180 54.187 54.000 0.011 0.000 0.847 67 D CB 0.189 40.998 40.800 0.015 0.000 0.988 67 D HN -0.245 8.132 8.370 0.011 0.000 0.480 68 G N 0.910 109.719 108.800 0.014 0.000 2.248 68 G HA2 -0.347 3.693 3.960 0.013 0.000 0.263 68 G HA3 -0.347 3.620 3.960 0.011 0.000 0.263 68 G C 0.287 175.194 174.900 0.012 0.000 1.082 68 G CA 0.393 45.500 45.100 0.013 0.000 0.863 68 G HN -0.178 8.377 8.290 0.017 -0.255 0.495 69 S N -0.560 115.149 115.700 0.015 0.000 2.398 69 S HA 0.080 4.558 4.470 0.012 0.000 0.220 69 S C 0.968 175.576 174.600 0.012 0.000 1.046 69 S CA 0.814 59.023 58.200 0.014 0.000 0.953 69 S CB 1.600 64.811 63.200 0.019 0.000 0.856 69 S HN -0.134 8.542 8.310 0.019 -0.355 0.506 70 G N 1.722 110.531 108.800 0.014 0.000 3.465 70 G HA2 -0.063 3.901 3.960 0.005 0.000 0.219 70 G HA3 -0.063 3.901 3.960 0.005 0.000 0.219 70 G C -1.985 172.919 174.900 0.008 0.000 0.984 70 G CA 0.154 45.259 45.100 0.008 0.000 0.864 70 G HN 0.340 8.641 8.290 0.019 0.000 0.485 71 T N 0.668 115.233 114.554 0.018 0.000 2.929 71 T HA 0.660 5.106 4.350 0.002 -0.095 0.284 71 T C -0.218 174.515 174.700 0.055 0.000 1.014 71 T CA -2.144 59.970 62.100 0.023 0.000 1.051 71 T CB 2.402 71.288 68.868 0.029 0.000 1.028 71 T HN -0.721 7.533 8.240 0.023 0.000 0.485 72 V N 3.482 123.439 119.914 0.072 0.000 2.328 72 V HA 0.090 4.600 4.120 0.130 -0.312 0.278 72 V C -1.256 175.028 176.094 0.316 0.000 1.021 72 V CA -0.714 61.678 62.300 0.152 0.000 0.838 72 V CB 1.037 32.948 31.823 0.147 0.000 0.999 72 V HN 0.782 8.861 8.190 0.028 0.128 0.447 73 D N 8.018 128.598 120.400 0.299 0.000 2.478 73 D HA 0.195 5.231 4.640 0.660 0.000 0.269 73 D C 0.368 176.805 176.300 0.228 0.000 1.232 73 D CA 0.639 54.865 54.000 0.377 0.000 1.059 73 D CB 1.270 42.177 40.800 0.178 0.000 1.104 73 D HN 0.216 9.053 8.370 0.191 -0.352 0.566 74 F N 0.538 120.210 119.950 -0.463 0.000 2.234 74 F HA -0.401 3.553 4.527 -0.955 0.000 0.299 74 F C 0.990 176.704 175.800 -0.144 0.000 1.087 74 F CA 4.573 62.165 58.000 -0.680 0.000 1.340 74 F CB 0.419 38.966 39.000 -0.755 0.000 1.031 74 F HN 0.685 8.926 8.300 -0.099 0.000 0.500 75 D N -1.033 119.333 120.400 -0.057 0.000 2.144 75 D HA -0.310 4.239 4.640 -0.152 0.000 0.199 75 D C 1.840 178.085 176.300 -0.092 0.000 0.984 75 D CA 5.106 59.048 54.000 -0.097 0.000 0.834 75 D CB -0.553 40.218 40.800 -0.050 0.000 0.955 75 D HN 0.365 8.727 8.370 0.017 0.018 0.465 76 E N -1.388 118.809 120.200 -0.005 0.000 2.299 76 E HA -0.166 4.176 4.350 -0.013 0.000 0.193 76 E C 1.790 178.416 176.600 0.044 0.000 0.998 76 E CA 1.801 58.217 56.400 0.026 0.000 0.851 76 E CB -0.037 29.710 29.700 0.077 0.000 0.795 76 E HN 0.124 8.399 8.360 0.039 0.108 0.492 77 F N 1.182 121.069 119.950 -0.106 0.000 2.187 77 F HA -0.168 4.319 4.527 -0.067 0.000 0.295 77 F C 0.620 176.288 175.800 -0.220 0.000 1.091 77 F CA 2.670 60.592 58.000 -0.130 0.000 1.308 77 F CB 0.715 39.705 39.000 -0.017 0.000 1.030 77 F HN -0.254 7.983 8.300 0.139 0.146 0.487 78 L N -3.838 117.201 121.223 -0.308 0.000 2.109 78 L HA -0.190 4.126 4.340 -0.041 0.000 0.207 78 L C 2.280 179.088 176.870 -0.104 0.000 1.086 78 L CA 2.655 57.358 54.840 -0.227 0.000 0.760 78 L CB 0.068 41.907 42.059 -0.366 0.000 0.910 78 L HN 0.124 8.044 8.230 -0.342 0.104 0.437 79 V N -2.872 116.982 119.914 -0.099 0.000 2.568 79 V HA -0.452 3.706 4.120 0.062 0.000 0.253 79 V C 1.345 177.445 176.094 0.010 0.000 1.072 79 V CA 3.563 65.863 62.300 -0.000 0.000 1.084 79 V CB -0.999 30.825 31.823 0.001 0.000 0.676 79 V HN -0.583 7.526 8.190 -0.134 0.000 0.469 80 M N -0.585 118.971 119.600 -0.073 0.000 2.192 80 M HA -0.485 3.963 4.480 -0.053 0.000 0.259 80 M C 1.842 178.125 176.300 -0.029 0.000 1.071 80 M CA 4.169 59.419 55.300 -0.085 0.000 1.082 80 M CB -0.319 32.145 32.600 -0.227 0.000 1.373 80 M HN -0.611 7.567 8.290 -0.135 0.031 0.408 81 M N -3.098 116.509 119.600 0.012 0.000 2.216 81 M HA -0.131 4.364 4.480 0.024 0.000 0.264 81 M C 2.751 179.056 176.300 0.008 0.000 1.080 81 M CA 2.686 58.002 55.300 0.026 0.000 1.153 81 M CB -0.013 32.604 32.600 0.028 0.000 1.356 81 M HN -0.558 7.719 8.290 0.017 0.023 0.432 82 V N -3.250 116.683 119.914 0.032 0.000 2.667 82 V HA -0.220 3.895 4.120 -0.009 0.000 0.252 82 V C 1.770 177.860 176.094 -0.007 0.000 1.065 82 V CA 2.564 64.883 62.300 0.031 0.000 1.083 82 V CB -1.392 30.519 31.823 0.147 0.000 0.692 82 V HN -0.671 7.547 8.190 0.046 0.000 0.468 83 R N -0.658 119.870 120.500 0.045 0.000 2.200 83 R HA -0.256 4.087 4.340 0.006 0.000 0.234 83 R C 1.537 177.819 176.300 -0.029 0.000 1.127 83 R CA 2.735 58.847 56.100 0.021 0.000 0.989 83 R CB -1.464 28.866 30.300 0.051 0.000 0.869 83 R HN 0.733 8.910 8.270 0.072 0.136 0.459 84 C N -1.962 117.322 119.300 -0.027 0.000 2.411 84 C HA -0.238 4.207 4.460 -0.026 0.000 0.279 84 C C 0.950 175.911 174.990 -0.049 0.000 1.288 84 C CA 2.436 61.435 59.018 -0.032 0.000 1.764 84 C CB -1.330 26.395 27.740 -0.024 0.000 1.974 84 C HN -0.537 7.642 8.230 -0.016 0.041 0.498 85 M N -2.513 117.042 119.600 -0.075 0.000 2.086 85 M HA -0.267 4.170 4.480 -0.072 0.000 0.261 85 M C 0.688 176.931 176.300 -0.096 0.000 1.067 85 M CA 2.068 57.312 55.300 -0.093 0.000 1.116 85 M CB -0.056 32.461 32.600 -0.137 0.000 1.348 85 M HN -0.589 7.518 8.290 -0.079 0.136 0.407 86 K N -0.849 119.482 120.400 -0.115 0.000 2.278 86 K HA -0.110 4.155 4.320 -0.092 0.000 0.289 86 K C 0.152 176.720 176.600 -0.053 0.000 1.080 86 K CA 0.270 56.502 56.287 -0.093 0.000 0.934 86 K CB -0.862 31.576 32.500 -0.104 0.000 1.093 86 K HN -0.664 7.504 8.250 -0.135 0.000 0.459 87 D N 2.893 123.266 120.400 -0.044 0.000 2.162 87 D HA -0.072 4.552 4.640 -0.027 0.000 0.203 87 D C 0.323 176.610 176.300 -0.023 0.000 0.967 87 D CA 1.858 55.840 54.000 -0.030 0.000 0.840 87 D CB 0.484 41.268 40.800 -0.027 0.000 0.972 87 D HN -0.059 8.282 8.370 -0.049 0.000 0.482 88 D N -2.480 117.906 120.400 -0.024 0.000 2.718 88 D HA -0.162 4.468 4.640 -0.017 0.000 0.242 88 D C -0.942 175.351 176.300 -0.013 0.000 1.123 88 D CA 0.893 54.884 54.000 -0.016 0.000 0.690 88 D CB -0.015 40.779 40.800 -0.011 0.000 1.059 88 D HN -0.086 8.266 8.370 -0.030 0.000 0.429 89 S N 0.000 115.691 115.700 -0.014 0.000 2.498 89 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 89 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 89 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 89 S HN 0.000 8.300 8.310 -0.017 0.000 0.517