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 1e91_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESDSVEFNNA ISYVNKIKTR FLDHPEIYRS FLEILHTYQK EQLHTKGRPF DATA SEQUENCE RGMSEEEVFT EVANLFRGQE DLLSEFGQFL PEAKR 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 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 1 E C 0.000 176.562 176.600 -0.063 0.000 1.382 1 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 1 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 2 S N 1.516 117.190 115.700 -0.044 0.000 2.383 2 S HA -0.162 4.257 4.470 -0.086 0.000 0.229 2 S C -0.316 174.241 174.600 -0.072 0.000 1.030 2 S CA 1.718 59.883 58.200 -0.059 0.000 1.002 2 S CB 0.489 63.677 63.200 -0.021 0.000 0.829 2 S HN -0.282 8.015 8.310 -0.023 0.000 0.467 3 D N -5.214 115.187 120.400 0.003 0.000 3.868 3 D HA 0.011 4.719 4.640 0.114 0.000 0.283 3 D C -1.581 174.821 176.300 0.169 0.000 1.439 3 D CA -0.656 53.418 54.000 0.123 0.000 0.760 3 D CB -0.118 40.782 40.800 0.167 0.000 1.335 3 D HN -0.482 7.884 8.370 0.014 0.012 0.737 4 S N -0.463 115.311 115.700 0.122 0.000 2.563 4 S HA -0.147 4.370 4.470 0.078 0.000 0.269 4 S C 1.542 176.233 174.600 0.151 0.000 1.364 4 S CA -0.550 57.715 58.200 0.109 0.000 1.010 4 S CB 1.206 64.450 63.200 0.073 0.000 0.877 4 S HN -0.468 7.884 8.310 0.071 0.000 0.549 5 V N 3.858 123.828 119.914 0.093 0.000 2.453 5 V HA -0.369 3.800 4.120 0.083 0.000 0.252 5 V C 1.747 177.898 176.094 0.096 0.000 1.068 5 V CA 2.765 65.112 62.300 0.079 0.000 1.070 5 V CB -0.304 31.542 31.823 0.039 0.000 0.664 5 V HN 0.449 8.679 8.190 0.065 0.000 0.461 6 E N -0.579 119.679 120.200 0.096 0.000 2.118 6 E HA -0.394 3.982 4.350 0.044 0.000 0.195 6 E C 2.372 179.116 176.600 0.240 0.000 0.992 6 E CA 2.722 59.185 56.400 0.106 0.000 0.804 6 E CB -0.476 29.261 29.700 0.062 0.000 0.741 6 E HN -0.572 7.814 8.360 0.079 0.022 0.458 7 F N 1.142 121.145 119.950 0.087 0.000 2.046 7 F HA -0.357 4.246 4.527 0.127 0.000 0.297 7 F C 1.157 177.030 175.800 0.122 0.000 1.123 7 F CA 2.635 60.698 58.000 0.105 0.000 1.199 7 F CB -0.104 38.941 39.000 0.074 0.000 0.972 7 F HN -0.286 8.092 8.300 0.333 0.122 0.474 8 N N -1.533 117.130 118.700 -0.060 0.000 2.289 8 N HA -0.405 4.109 4.740 -0.376 0.000 0.184 8 N C 2.328 177.831 175.510 -0.012 0.000 1.016 8 N CA 3.123 56.078 53.050 -0.158 0.000 0.872 8 N CB -0.647 37.808 38.487 -0.052 0.000 0.973 8 N HN -0.579 7.880 8.380 0.132 0.000 0.433 9 N N 1.390 120.141 118.700 0.086 0.000 2.104 9 N HA -0.287 4.527 4.740 0.125 0.000 0.190 9 N C 1.534 177.214 175.510 0.284 0.000 1.024 9 N CA 3.323 56.468 53.050 0.159 0.000 0.853 9 N CB -0.068 38.499 38.487 0.134 0.000 1.008 9 N HN 0.222 8.446 8.380 0.101 0.216 0.424 10 A N 0.331 123.343 122.820 0.318 0.000 1.872 10 A HA -0.185 4.401 4.320 0.443 0.000 0.214 10 A C 2.111 179.816 177.584 0.202 0.000 1.187 10 A CA 2.941 55.183 52.037 0.342 0.000 0.614 10 A CB -0.466 18.738 19.000 0.340 0.000 0.826 10 A HN -0.094 8.110 8.150 0.263 0.104 0.442 11 I N -2.008 118.586 120.570 0.041 0.000 2.194 11 I HA -0.569 3.609 4.170 0.013 0.000 0.246 11 I C 2.177 178.327 176.117 0.055 0.000 1.093 11 I CA 1.982 63.271 61.300 -0.018 0.000 1.355 11 I CB -1.635 36.250 38.000 -0.192 0.000 1.046 11 I HN -0.175 8.008 8.210 -0.045 0.000 0.413 12 S N 0.075 115.822 115.700 0.079 0.000 2.383 12 S HA -0.378 4.126 4.470 0.057 0.000 0.229 12 S C 1.984 176.686 174.600 0.169 0.000 1.030 12 S CA 3.256 61.517 58.200 0.101 0.000 1.002 12 S CB -0.325 62.938 63.200 0.105 0.000 0.829 12 S HN 0.118 8.462 8.310 0.066 0.006 0.467 13 Y N 3.636 123.985 120.300 0.083 0.000 2.114 13 Y HA -0.252 4.479 4.550 0.078 -0.134 0.284 13 Y C 1.971 177.913 175.900 0.070 0.000 1.143 13 Y CA 2.583 60.730 58.100 0.079 0.000 1.135 13 Y CB -0.243 38.262 38.460 0.076 0.000 0.980 13 Y HN -0.727 7.630 8.280 0.329 0.121 0.499 14 V N -1.260 118.663 119.914 0.015 0.000 2.343 14 V HA -0.599 3.446 4.120 -0.124 0.000 0.247 14 V C 2.220 178.347 176.094 0.055 0.000 1.051 14 V CA 3.427 65.735 62.300 0.014 0.000 1.036 14 V CB -1.079 30.841 31.823 0.163 0.000 0.654 14 V HN -0.369 7.925 8.190 0.173 0.000 0.451 15 N N -0.215 118.511 118.700 0.044 0.000 2.025 15 N HA -0.386 4.357 4.740 0.006 0.000 0.194 15 N C 1.798 177.298 175.510 -0.017 0.000 1.044 15 N CA 3.670 56.728 53.050 0.012 0.000 0.851 15 N CB -0.051 38.442 38.487 0.009 0.000 1.036 15 N HN 0.097 8.512 8.380 0.058 0.000 0.422 16 K N 0.013 120.406 120.400 -0.012 0.000 2.074 16 K HA -0.302 3.997 4.320 -0.036 0.000 0.209 16 K C 2.624 179.187 176.600 -0.061 0.000 1.048 16 K CA 3.230 59.498 56.287 -0.032 0.000 0.926 16 K CB -0.138 32.365 32.500 0.005 0.000 0.713 16 K HN -0.343 7.916 8.250 0.015 0.000 0.444 17 I N -1.272 119.244 120.570 -0.090 0.000 2.226 17 I HA -0.553 3.601 4.170 -0.026 0.000 0.245 17 I C 1.469 177.673 176.117 0.146 0.000 1.100 17 I CA 3.770 65.052 61.300 -0.030 0.000 1.374 17 I CB -0.298 37.573 38.000 -0.215 0.000 1.057 17 I HN -0.295 7.749 8.210 -0.131 0.087 0.413 18 K N -0.197 120.226 120.400 0.039 0.000 1.984 18 K HA -0.417 3.818 4.320 -0.141 0.000 0.209 18 K C 2.020 178.580 176.600 -0.067 0.000 1.046 18 K CA 3.546 59.761 56.287 -0.120 0.000 0.934 18 K CB -0.083 32.219 32.500 -0.330 0.000 0.717 18 K HN -0.369 7.798 8.250 0.019 0.094 0.438 19 T N -1.768 112.742 114.554 -0.073 0.000 2.833 19 T HA -0.261 4.039 4.350 -0.083 0.000 0.269 19 T C 2.930 177.573 174.700 -0.094 0.000 1.054 19 T CA 3.058 65.111 62.100 -0.078 0.000 1.135 19 T CB 0.040 68.865 68.868 -0.072 0.000 0.869 19 T HN -0.067 8.131 8.240 -0.070 0.000 0.466 20 R N 3.087 123.521 120.500 -0.111 0.000 2.061 20 R HA -0.211 3.968 4.340 -0.268 0.000 0.230 20 R C 2.019 178.111 176.300 -0.346 0.000 1.140 20 R CA 2.177 58.108 56.100 -0.281 0.000 0.940 20 R CB -0.187 29.857 30.300 -0.426 0.000 0.839 20 R HN -0.208 7.814 8.270 -0.065 0.209 0.429 21 F N -2.737 117.165 119.950 -0.081 0.000 2.949 21 F HA 0.125 4.659 4.527 0.011 0.000 0.291 21 F C -0.072 175.703 175.800 -0.041 0.000 1.214 21 F CA -0.611 57.381 58.000 -0.014 0.000 1.381 21 F CB -1.147 37.884 39.000 0.051 0.000 1.066 21 F HN -0.602 7.863 8.300 0.275 0.000 0.520 22 L N -1.665 119.567 121.223 0.015 0.000 2.079 22 L HA -0.325 3.998 4.340 -0.029 0.000 0.210 22 L C 1.588 178.428 176.870 -0.049 0.000 1.081 22 L CA 2.221 57.041 54.840 -0.032 0.000 0.752 22 L CB -0.156 41.862 42.059 -0.069 0.000 0.896 22 L HN -0.803 7.306 8.230 -0.047 0.094 0.433 23 D N -0.977 119.356 120.400 -0.111 0.000 2.162 23 D HA -0.177 4.361 4.640 -0.169 0.000 0.203 23 D C -0.367 175.778 176.300 -0.258 0.000 0.967 23 D CA 1.385 55.240 54.000 -0.242 0.000 0.840 23 D CB 0.307 40.861 40.800 -0.411 0.000 0.972 23 D HN 0.143 8.427 8.370 -0.111 0.019 0.482 24 H N -0.935 118.205 119.070 0.115 0.000 2.556 24 H HA 0.400 5.012 4.556 0.093 0.000 0.240 24 H C -0.644 174.767 175.328 0.139 0.000 1.543 24 H CA -2.818 53.314 56.048 0.140 0.000 1.287 24 H CB 0.253 30.146 29.762 0.217 0.000 1.529 24 H HN 0.013 8.233 8.280 0.045 0.086 0.553 25 P HA -0.173 4.325 4.420 0.131 0.000 0.218 25 P C 1.145 178.536 177.300 0.152 0.000 1.149 25 P CA 2.125 65.307 63.100 0.136 0.000 0.817 25 P CB 0.400 32.149 31.700 0.082 0.000 0.785 26 E N -2.249 118.027 120.200 0.128 0.000 2.171 26 E HA -0.305 4.090 4.350 0.076 0.000 0.197 26 E C 2.047 178.676 176.600 0.048 0.000 0.997 26 E CA 2.596 59.046 56.400 0.083 0.000 0.810 26 E CB -1.296 28.444 29.700 0.068 0.000 0.738 26 E HN 0.376 8.802 8.360 0.141 0.019 0.467 27 I N -0.625 119.961 120.570 0.027 0.000 2.179 27 I HA -0.417 3.676 4.170 -0.129 0.000 0.242 27 I C 1.726 177.807 176.117 -0.059 0.000 1.088 27 I CA 1.989 63.209 61.300 -0.133 0.000 1.357 27 I CB -1.511 36.182 38.000 -0.511 0.000 1.051 27 I HN -0.533 7.598 8.210 0.093 0.135 0.409 28 Y N 1.018 121.264 120.300 -0.090 0.000 2.114 28 Y HA -0.537 4.016 4.550 0.005 0.000 0.282 28 Y C 1.946 177.870 175.900 0.042 0.000 1.165 28 Y CA 4.012 62.112 58.100 -0.000 0.000 1.148 28 Y CB -0.281 38.197 38.460 0.030 0.000 0.972 28 Y HN -0.593 7.712 8.280 0.180 0.083 0.504 29 R N -2.640 117.893 120.500 0.054 0.000 2.094 29 R HA -0.511 3.781 4.340 -0.079 0.000 0.239 29 R C 2.428 178.677 176.300 -0.086 0.000 1.137 29 R CA 2.925 59.005 56.100 -0.034 0.000 0.943 29 R CB -1.024 29.289 30.300 0.021 0.000 0.850 29 R HN -0.608 7.758 8.270 0.161 0.000 0.433 30 S N -0.587 115.078 115.700 -0.057 0.000 2.359 30 S HA -0.341 4.084 4.470 -0.075 0.000 0.222 30 S C 1.958 176.495 174.600 -0.105 0.000 1.038 30 S CA 3.433 61.588 58.200 -0.074 0.000 1.051 30 S CB -0.099 63.061 63.200 -0.067 0.000 0.944 30 S HN -0.633 7.659 8.310 -0.030 0.000 0.433 31 F N 2.697 122.486 119.950 -0.268 0.000 2.063 31 F HA -0.475 3.819 4.527 -0.389 0.000 0.298 31 F C 1.289 176.907 175.800 -0.304 0.000 1.109 31 F CA 3.346 61.138 58.000 -0.347 0.000 1.212 31 F CB -0.097 38.678 39.000 -0.375 0.000 0.973 31 F HN -0.486 7.824 8.300 0.015 0.000 0.480 32 L N -3.087 117.856 121.223 -0.467 0.000 2.046 32 L HA -0.534 3.378 4.340 -0.714 0.000 0.208 32 L C 2.120 178.843 176.870 -0.244 0.000 1.077 32 L CA 3.095 57.650 54.840 -0.475 0.000 0.747 32 L CB -0.688 41.162 42.059 -0.349 0.000 0.896 32 L HN -0.348 7.713 8.230 -0.282 0.000 0.432 33 E N -0.219 119.884 120.200 -0.163 0.000 2.153 33 E HA -0.362 3.984 4.350 -0.006 0.000 0.194 33 E C 2.490 179.038 176.600 -0.087 0.000 0.988 33 E CA 3.053 59.407 56.400 -0.077 0.000 0.811 33 E CB -0.075 29.574 29.700 -0.085 0.000 0.746 33 E HN -0.114 8.042 8.360 -0.180 0.096 0.466 34 I N 0.399 120.854 120.570 -0.191 0.000 2.090 34 I HA -0.424 3.831 4.170 -0.100 -0.145 0.236 34 I C 2.298 178.321 176.117 -0.157 0.000 1.064 34 I CA 4.136 65.329 61.300 -0.177 0.000 1.324 34 I CB 0.057 37.908 38.000 -0.248 0.000 1.044 34 I HN 0.009 7.930 8.210 -0.259 0.134 0.399 35 L N -2.005 119.021 121.223 -0.328 0.000 2.079 35 L HA -0.565 3.680 4.340 -0.159 0.000 0.210 35 L C 2.201 179.019 176.870 -0.086 0.000 1.081 35 L CA 3.303 57.992 54.840 -0.252 0.000 0.752 35 L CB -0.641 41.145 42.059 -0.454 0.000 0.896 35 L HN -0.592 7.304 8.230 -0.556 0.000 0.433 36 H N -0.918 118.073 119.070 -0.132 0.000 2.321 36 H HA -0.231 4.299 4.556 -0.044 0.000 0.300 36 H C 2.667 177.976 175.328 -0.033 0.000 1.087 36 H CA 3.953 59.958 56.048 -0.071 0.000 1.319 36 H CB -0.015 29.686 29.762 -0.102 0.000 1.379 36 H HN 0.050 8.261 8.280 -0.095 0.012 0.501 37 T N 1.445 116.058 114.554 0.098 0.000 2.699 37 T HA -0.406 3.960 4.350 0.026 0.000 0.268 37 T C 1.349 176.079 174.700 0.051 0.000 1.036 37 T CA 4.423 66.551 62.100 0.046 0.000 1.147 37 T CB -0.619 68.260 68.868 0.018 0.000 0.862 37 T HN 0.457 8.541 8.240 0.066 0.195 0.446 38 Y N 0.875 121.155 120.300 -0.033 0.000 2.081 38 Y HA -0.450 4.083 4.550 -0.028 0.000 0.280 38 Y C 1.088 176.966 175.900 -0.037 0.000 1.163 38 Y CA 3.207 61.288 58.100 -0.033 0.000 1.135 38 Y CB -0.292 38.149 38.460 -0.031 0.000 0.970 38 Y HN -0.588 7.704 8.280 0.184 0.098 0.498 39 Q N -2.668 117.067 119.800 -0.107 0.000 2.096 39 Q HA -0.264 3.868 4.340 -0.347 0.000 0.204 39 Q C 1.755 177.635 176.000 -0.201 0.000 0.982 39 Q CA 2.564 58.257 55.803 -0.184 0.000 0.850 39 Q CB -0.086 28.651 28.738 -0.001 0.000 0.901 39 Q HN -0.410 7.846 8.270 0.110 0.080 0.422 40 K N -0.985 119.342 120.400 -0.121 0.000 2.032 40 K HA -0.258 3.982 4.320 -0.134 0.000 0.209 40 K C 2.690 179.103 176.600 -0.312 0.000 1.048 40 K CA 3.152 59.347 56.287 -0.153 0.000 0.927 40 K CB -0.052 32.412 32.500 -0.061 0.000 0.712 40 K HN -0.573 7.566 8.250 -0.046 0.083 0.441 41 E N -2.083 117.965 120.200 -0.253 0.000 2.545 41 E HA -0.046 4.139 4.350 -0.275 0.000 0.271 41 E C -1.202 175.214 176.600 -0.307 0.000 1.508 41 E CA -0.070 56.178 56.400 -0.253 0.000 1.774 41 E CB -2.400 27.215 29.700 -0.141 0.000 1.460 41 E HN -0.367 7.879 8.360 -0.191 0.000 0.449 42 Q N -1.325 118.260 119.800 -0.359 0.000 2.521 42 Q HA 0.047 4.236 4.340 -0.252 0.000 0.215 42 Q C -0.177 175.690 176.000 -0.221 0.000 0.750 42 Q CA 0.792 56.414 55.803 -0.301 0.000 0.945 42 Q CB 2.268 30.774 28.738 -0.387 0.000 1.320 42 Q HN -0.138 7.777 8.270 -0.411 0.109 0.501 43 L N -0.905 120.169 121.223 -0.248 0.000 2.638 43 L HA -0.125 4.178 4.340 -0.062 0.000 0.158 43 L C -0.213 176.636 176.870 -0.034 0.000 1.081 43 L CA 0.706 55.477 54.840 -0.115 0.000 1.434 43 L CB 0.478 42.516 42.059 -0.036 0.000 2.076 43 L HN -0.888 7.159 8.230 -0.305 0.000 0.470 44 H N -4.685 114.375 119.070 -0.016 0.000 2.944 44 H HA -0.284 4.267 4.556 -0.008 0.000 0.313 44 H C -0.872 174.450 175.328 -0.009 0.000 1.293 44 H CA -0.725 55.318 56.048 -0.009 0.000 1.173 44 H CB -1.709 28.053 29.762 -0.000 0.000 1.420 44 H HN 0.350 8.782 8.280 0.253 0.000 0.432 45 T N -5.081 109.533 114.554 0.100 0.000 14.090 45 T HA -0.423 3.948 4.350 0.036 0.000 0.418 45 T C -0.882 173.842 174.700 0.040 0.000 1.441 45 T CA 0.935 63.065 62.100 0.050 0.000 2.331 45 T CB -0.117 68.771 68.868 0.033 0.000 2.757 45 T HN -0.257 8.042 8.240 0.098 0.000 0.287 46 K N 1.744 122.162 120.400 0.029 0.000 2.511 46 K HA -0.101 4.229 4.320 0.016 0.000 0.280 46 K C 1.159 177.778 176.600 0.031 0.000 1.008 46 K CA 0.135 56.436 56.287 0.022 0.000 1.050 46 K CB 0.114 32.623 32.500 0.015 0.000 0.889 46 K HN 0.019 8.283 8.250 0.025 0.000 0.484 47 G N 4.459 113.272 108.800 0.021 0.000 3.284 47 G HA2 0.029 3.994 3.960 0.009 0.000 0.251 47 G HA3 0.029 4.003 3.960 0.024 0.000 0.251 47 G C -0.792 174.130 174.900 0.036 0.000 0.913 47 G CA -0.508 44.605 45.100 0.022 0.000 1.947 47 G HN 0.321 8.619 8.290 0.014 0.000 0.635 48 R N 1.652 122.179 120.500 0.046 0.000 2.585 48 R HA -0.084 4.277 4.340 0.035 0.000 0.275 48 R C -1.554 174.797 176.300 0.085 0.000 1.018 48 R CA -1.023 55.105 56.100 0.048 0.000 1.072 48 R CB -0.418 29.899 30.300 0.028 0.000 0.953 48 R HN -0.470 7.749 8.270 0.047 0.080 0.419 49 P HA -0.041 4.439 4.420 0.102 0.000 0.267 49 P C -1.328 176.114 177.300 0.237 0.000 1.205 49 P CA 0.272 63.442 63.100 0.117 0.000 0.765 49 P CB 0.442 32.192 31.700 0.083 0.000 0.828 50 F N 3.253 123.209 119.950 0.010 0.000 2.719 50 F HA -0.093 4.440 4.527 0.011 0.000 0.423 50 F C -1.189 174.618 175.800 0.011 0.000 1.246 50 F CA -0.096 57.911 58.000 0.012 0.000 1.085 50 F CB 0.411 39.422 39.000 0.018 0.000 2.356 50 F HN -0.486 7.918 8.300 0.173 0.000 0.469 51 R N -0.169 120.282 120.500 -0.081 0.000 3.146 51 R HA -0.204 4.092 4.340 -0.074 0.000 0.250 51 R C -0.377 175.850 176.300 -0.120 0.000 0.912 51 R CA 0.011 56.024 56.100 -0.145 0.000 0.633 51 R CB -1.801 28.339 30.300 -0.267 0.000 1.180 51 R HN 0.167 8.447 8.270 0.017 0.000 0.464 52 G N -0.624 108.152 108.800 -0.040 0.000 2.519 52 G HA2 0.055 4.006 3.960 -0.015 0.000 0.161 52 G HA3 0.055 4.152 3.960 -0.037 -0.160 0.161 52 G C -1.806 173.076 174.900 -0.030 0.000 1.671 52 G CA 0.059 45.141 45.100 -0.031 0.000 1.028 52 G HN -0.011 8.274 8.290 -0.009 0.000 0.486 53 M N -1.992 117.602 119.600 -0.009 0.000 2.853 53 M HA 0.111 4.618 4.480 0.044 0.000 0.273 53 M C -2.558 173.812 176.300 0.116 0.000 1.128 53 M CA -0.046 55.279 55.300 0.041 0.000 0.814 53 M CB 1.848 34.468 32.600 0.034 0.000 1.667 53 M HN 0.144 8.422 8.290 -0.019 0.000 0.519 54 S N 0.257 116.084 115.700 0.211 0.000 3.497 54 S HA 0.400 5.266 4.470 0.661 0.000 0.319 54 S C -0.079 174.642 174.600 0.200 0.000 1.195 54 S CA -0.704 57.698 58.200 0.337 0.000 1.118 54 S CB 1.167 64.480 63.200 0.188 0.000 1.495 54 S HN -0.101 8.308 8.310 0.165 0.000 0.655 55 E N 0.766 120.994 120.200 0.046 0.000 2.106 55 E HA -0.291 3.974 4.350 -0.142 0.000 0.192 55 E C 2.045 178.676 176.600 0.052 0.000 0.984 55 E CA 3.212 59.579 56.400 -0.056 0.000 0.806 55 E CB -0.066 29.563 29.700 -0.119 0.000 0.750 55 E HN 0.485 8.889 8.360 0.073 0.000 0.458 56 E N -1.626 118.618 120.200 0.073 0.000 2.070 56 E HA -0.423 4.016 4.350 0.148 0.000 0.197 56 E C 2.165 178.860 176.600 0.159 0.000 1.004 56 E CA 2.746 59.219 56.400 0.122 0.000 0.805 56 E CB -0.750 29.002 29.700 0.086 0.000 0.744 56 E HN -0.539 7.856 8.360 0.059 0.000 0.451 57 E N 0.007 120.278 120.200 0.118 0.000 2.047 57 E HA -0.229 4.164 4.350 0.073 0.000 0.191 57 E C 1.945 178.615 176.600 0.115 0.000 0.987 57 E CA 2.528 58.985 56.400 0.095 0.000 0.799 57 E CB -0.403 29.342 29.700 0.074 0.000 0.752 57 E HN -0.206 8.220 8.360 0.109 0.000 0.449 58 V N -0.342 119.660 119.914 0.148 0.000 2.324 58 V HA -0.424 3.750 4.120 0.091 0.000 0.250 58 V C 2.017 178.319 176.094 0.346 0.000 1.060 58 V CA 3.730 66.139 62.300 0.181 0.000 1.042 58 V CB -0.976 30.956 31.823 0.182 0.000 0.650 58 V HN -0.734 7.539 8.190 0.139 0.000 0.450 59 F N -0.194 119.891 119.950 0.226 0.000 2.171 59 F HA -0.316 4.610 4.527 0.665 0.000 0.300 59 F C 1.317 177.222 175.800 0.175 0.000 1.090 59 F CA 3.797 61.962 58.000 0.275 0.000 1.293 59 F CB -0.540 38.489 39.000 0.049 0.000 1.013 59 F HN 0.248 8.776 8.300 0.391 0.007 0.486 60 T N 1.774 116.308 114.554 -0.033 0.000 2.732 60 T HA -0.358 3.777 4.350 -0.358 0.000 0.261 60 T C 2.065 176.689 174.700 -0.126 0.000 1.040 60 T CA 4.365 66.363 62.100 -0.170 0.000 1.145 60 T CB -0.503 68.325 68.868 -0.066 0.000 0.866 60 T HN -0.730 7.474 8.240 0.124 0.111 0.427 61 E N 1.980 122.145 120.200 -0.058 0.000 2.058 61 E HA -0.415 3.887 4.350 -0.079 0.000 0.194 61 E C 2.518 179.037 176.600 -0.135 0.000 0.997 61 E CA 3.456 59.808 56.400 -0.079 0.000 0.801 61 E CB -0.228 29.436 29.700 -0.060 0.000 0.746 61 E HN -0.007 8.347 8.360 -0.009 0.000 0.450 62 V N -0.525 119.303 119.914 -0.144 0.000 2.343 62 V HA -0.458 3.431 4.120 -0.386 0.000 0.247 62 V C 1.598 177.493 176.094 -0.333 0.000 1.051 62 V CA 3.988 66.102 62.300 -0.311 0.000 1.036 62 V CB -0.694 30.909 31.823 -0.366 0.000 0.654 62 V HN -0.018 8.141 8.190 -0.052 0.000 0.451 63 A N -0.349 122.350 122.820 -0.200 0.000 1.902 63 A HA -0.397 3.877 4.320 -0.077 0.000 0.217 63 A C 1.607 179.128 177.584 -0.105 0.000 1.181 63 A CA 3.347 55.278 52.037 -0.176 0.000 0.623 63 A CB -0.699 18.070 19.000 -0.385 0.000 0.818 63 A HN -0.256 7.715 8.150 -0.181 0.071 0.443 64 N N -1.998 116.629 118.700 -0.120 0.000 2.120 64 N HA -0.299 4.410 4.740 -0.052 0.000 0.188 64 N C 2.668 178.156 175.510 -0.036 0.000 1.024 64 N CA 2.861 55.869 53.050 -0.070 0.000 0.852 64 N CB -0.209 38.234 38.487 -0.074 0.000 1.003 64 N HN -0.113 7.982 8.380 -0.150 0.195 0.424 65 L N 0.460 121.634 121.223 -0.081 0.000 1.961 65 L HA -0.252 4.080 4.340 -0.014 0.000 0.210 65 L C 2.306 179.301 176.870 0.209 0.000 1.072 65 L CA 3.089 57.913 54.840 -0.027 0.000 0.749 65 L CB 0.443 42.382 42.059 -0.199 0.000 0.889 65 L HN -0.437 7.602 8.230 -0.155 0.098 0.432 66 F N -3.423 116.523 119.950 -0.006 0.000 2.818 66 F HA -0.059 4.561 4.527 0.156 0.000 0.303 66 F C -0.855 174.982 175.800 0.062 0.000 1.250 66 F CA -2.056 55.990 58.000 0.076 0.000 1.409 66 F CB -3.006 36.047 39.000 0.088 0.000 1.183 66 F HN -0.388 7.865 8.300 -0.077 0.000 0.534 67 R N 0.298 120.919 120.500 0.203 0.000 2.538 67 R HA -0.141 4.254 4.340 0.093 0.000 0.282 67 R C 2.074 178.438 176.300 0.106 0.000 1.009 67 R CA 0.989 57.157 56.100 0.113 0.000 1.063 67 R CB 0.234 30.573 30.300 0.064 0.000 0.945 67 R HN -0.413 7.848 8.270 0.188 0.121 0.414 68 G N 7.445 116.295 108.800 0.083 0.000 2.609 68 G HA2 -0.436 3.554 3.960 0.051 0.000 0.235 68 G HA3 -0.436 3.555 3.960 0.053 0.000 0.235 68 G C 0.428 175.369 174.900 0.069 0.000 1.177 68 G CA 1.230 46.368 45.100 0.063 0.000 0.707 68 G HN 0.799 9.134 8.290 0.076 0.000 0.513 69 Q N 2.986 122.840 119.800 0.089 0.000 2.945 69 Q HA -0.051 4.303 4.340 0.023 0.000 0.323 69 Q C -0.239 175.829 176.000 0.113 0.000 1.188 69 Q CA -0.813 55.025 55.803 0.059 0.000 0.929 69 Q CB -1.448 27.295 28.738 0.007 0.000 1.531 69 Q HN -0.052 8.160 8.270 0.118 0.128 0.444 70 E N -0.383 119.891 120.200 0.123 0.000 2.510 70 E HA -0.383 4.103 4.350 0.227 0.000 0.202 70 E C 0.696 177.387 176.600 0.152 0.000 1.072 70 E CA 2.283 58.781 56.400 0.163 0.000 0.883 70 E CB -0.407 29.371 29.700 0.129 0.000 0.818 70 E HN -0.449 7.874 8.360 0.095 0.094 0.548 71 D N 0.297 120.756 120.400 0.097 0.000 2.084 71 D HA -0.250 4.436 4.640 0.077 0.000 0.194 71 D C 2.185 178.562 176.300 0.127 0.000 0.990 71 D CA 3.245 57.291 54.000 0.076 0.000 0.826 71 D CB -0.584 40.225 40.800 0.016 0.000 0.971 71 D HN 0.117 8.409 8.370 0.067 0.117 0.453 72 L N -1.560 119.745 121.223 0.136 0.000 2.156 72 L HA -0.125 4.560 4.340 0.278 -0.178 0.208 72 L C 2.272 179.437 176.870 0.491 0.000 1.095 72 L CA 1.676 56.682 54.840 0.278 0.000 0.770 72 L CB 0.016 42.087 42.059 0.020 0.000 0.914 72 L HN -0.756 7.510 8.230 0.060 0.000 0.439 73 L N -0.161 121.350 121.223 0.481 0.000 2.079 73 L HA -0.348 4.360 4.340 0.614 0.000 0.210 73 L C 2.167 179.256 176.870 0.365 0.000 1.081 73 L CA 2.370 57.502 54.840 0.488 0.000 0.752 73 L CB -1.707 40.582 42.059 0.384 0.000 0.896 73 L HN -0.493 7.873 8.230 0.397 0.103 0.433 74 S N -1.588 114.262 115.700 0.251 0.000 2.370 74 S HA -0.425 4.136 4.470 0.153 0.000 0.226 74 S C 1.968 176.645 174.600 0.129 0.000 1.033 74 S CA 3.681 61.979 58.200 0.163 0.000 1.011 74 S CB -0.398 62.874 63.200 0.120 0.000 0.852 74 S HN -0.153 8.287 8.310 0.238 0.013 0.457 75 E N 1.218 121.495 120.200 0.128 0.000 2.031 75 E HA -0.346 4.046 4.350 0.070 0.000 0.193 75 E C 2.329 178.894 176.600 -0.058 0.000 0.994 75 E CA 2.578 58.987 56.400 0.015 0.000 0.800 75 E CB -0.212 29.456 29.700 -0.053 0.000 0.752 75 E HN -0.678 7.687 8.360 0.188 0.108 0.447 76 F N 0.471 120.217 119.950 -0.340 0.000 2.126 76 F HA -0.326 3.839 4.527 -0.603 0.000 0.299 76 F C 1.741 177.545 175.800 0.006 0.000 1.096 76 F CA 1.864 59.709 58.000 -0.258 0.000 1.255 76 F CB -0.110 38.932 39.000 0.070 0.000 0.997 76 F HN -0.508 7.845 8.300 0.089 0.000 0.479 77 G N -2.840 105.951 108.800 -0.014 0.000 2.450 77 G HA2 -0.401 3.507 3.960 -0.086 0.000 0.220 77 G HA3 -0.401 3.272 3.960 -0.478 0.000 0.220 77 G C 0.434 175.240 174.900 -0.158 0.000 1.130 77 G CA 1.616 46.597 45.100 -0.199 0.000 0.760 77 G HN 0.121 8.510 8.290 0.177 0.007 0.557 78 Q N -0.517 119.274 119.800 -0.015 0.000 2.112 78 Q HA -0.333 3.958 4.340 -0.082 0.000 0.206 78 Q C 1.680 177.630 176.000 -0.082 0.000 0.987 78 Q CA 2.239 58.019 55.803 -0.039 0.000 0.858 78 Q CB -0.037 28.691 28.738 -0.018 0.000 0.905 78 Q HN -0.622 7.555 8.270 0.044 0.119 0.420 79 F N -3.527 116.297 119.950 -0.209 0.000 2.113 79 F HA -0.247 4.204 4.527 -0.127 0.000 0.297 79 F C 1.017 176.663 175.800 -0.257 0.000 1.103 79 F CA 1.859 59.746 58.000 -0.188 0.000 1.248 79 F CB 0.224 39.140 39.000 -0.139 0.000 0.999 79 F HN -0.906 7.693 8.300 0.507 0.006 0.475 80 L N -1.698 119.401 121.223 -0.208 0.000 2.461 80 L HA 0.029 4.212 4.340 -0.261 0.000 0.272 80 L C -1.931 174.777 176.870 -0.270 0.000 1.197 80 L CA -1.688 52.951 54.840 -0.336 0.000 0.836 80 L CB -0.789 40.895 42.059 -0.626 0.000 1.105 80 L HN -0.859 7.199 8.230 -0.286 0.000 0.477 81 P HA -0.071 4.264 4.420 -0.142 0.000 0.263 81 P C -0.942 176.241 177.300 -0.194 0.000 1.195 81 P CA 0.167 63.164 63.100 -0.172 0.000 0.762 81 P CB -0.033 31.587 31.700 -0.135 0.000 0.799 82 E N 3.784 123.893 120.200 -0.152 0.000 2.376 82 E HA -0.065 4.184 4.350 -0.169 0.000 0.266 82 E C 0.139 176.675 176.600 -0.108 0.000 1.009 82 E CA 0.277 56.596 56.400 -0.135 0.000 0.902 82 E CB -0.372 29.270 29.700 -0.096 0.000 0.972 82 E HN 0.111 8.393 8.360 -0.130 0.000 0.439 83 A N 5.409 128.168 122.820 -0.102 0.000 2.790 83 A HA 0.019 4.299 4.320 -0.066 0.000 0.225 83 A C -0.499 177.061 177.584 -0.040 0.000 1.904 83 A CA -0.224 51.774 52.037 -0.065 0.000 0.878 83 A CB 0.577 19.549 19.000 -0.046 0.000 1.774 83 A HN -0.047 8.031 8.150 -0.119 0.000 0.714 84 K N 1.147 121.534 120.400 -0.021 0.000 2.382 84 K HA -0.092 4.218 4.320 -0.017 0.000 0.275 84 K C 0.157 176.751 176.600 -0.012 0.000 1.009 84 K CA 0.356 56.635 56.287 -0.013 0.000 0.970 84 K CB 0.111 32.609 32.500 -0.004 0.000 0.934 84 K HN 0.077 8.318 8.250 -0.014 0.000 0.479 85 R N 0.000 120.493 120.500 -0.012 0.000 2.786 85 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 85 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 85 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 85 R HN 0.000 8.262 8.270 -0.013 0.000 0.535