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 2khl_1_A DATA FIRST_RESID 1 DATA SEQUENCE SNTRNFVLRD EDGNEHGVFT GKQPRQAALK AANRGSGTKA NPDIIRLRER DATA SEQUENCE GTKKVHVFKA WKEIVDAPKN RPAWMPEKIS KPFVKKERIE KLE 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 S HA 0.000 4.474 4.470 0.006 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 N N 2.748 121.454 118.700 0.010 0.000 2.509 2 N HA 0.133 4.879 4.740 0.009 0.000 0.287 2 N C -0.915 174.607 175.510 0.020 0.000 1.121 2 N CA 0.079 53.135 53.050 0.011 0.000 0.977 2 N CB 0.570 39.061 38.487 0.007 0.000 1.167 2 N HN -0.190 8.196 8.380 0.010 0.000 0.476 3 T N 0.428 114.997 114.554 0.025 0.000 2.824 3 T HA 0.056 4.437 4.350 0.051 0.000 0.282 3 T C -0.696 174.037 174.700 0.055 0.000 0.993 3 T CA -1.332 60.795 62.100 0.046 0.000 0.967 3 T CB 1.396 70.291 68.868 0.046 0.000 0.960 3 T HN 0.015 8.267 8.240 0.020 0.000 0.441 4 R N 6.408 126.956 120.500 0.079 0.000 2.340 4 R HA 0.129 4.452 4.340 -0.030 0.000 0.300 4 R C -0.867 175.471 176.300 0.063 0.000 1.069 4 R CA -0.973 55.133 56.100 0.009 0.000 0.984 4 R CB 0.817 31.070 30.300 -0.077 0.000 1.003 4 R HN 0.146 8.470 8.270 0.091 0.000 0.459 5 N N 1.717 120.396 118.700 -0.034 0.000 2.467 5 N HA 0.198 5.196 4.740 0.227 -0.122 0.262 5 N C -0.988 174.438 175.510 -0.139 0.000 1.234 5 N CA -0.130 52.954 53.050 0.057 0.000 0.952 5 N CB 1.245 39.750 38.487 0.031 0.000 1.158 5 N HN 0.281 8.621 8.380 -0.067 0.000 0.463 6 F N -2.766 117.235 119.950 0.085 0.000 2.691 6 F HA 0.606 5.317 4.527 0.059 -0.148 0.334 6 F C -0.382 175.491 175.800 0.122 0.000 1.107 6 F CA -1.144 56.903 58.000 0.078 0.000 0.991 6 F CB 4.763 43.783 39.000 0.034 0.000 1.400 6 F HN 0.875 9.298 8.300 0.420 0.128 0.503 7 V N -2.230 117.851 119.914 0.278 0.000 2.876 7 V HA 0.285 4.721 4.120 0.290 -0.142 0.312 7 V C -2.023 174.119 176.094 0.081 0.000 1.085 7 V CA -1.198 61.224 62.300 0.203 0.000 0.945 7 V CB 3.962 35.869 31.823 0.140 0.000 1.017 7 V HN 0.056 8.509 8.190 0.307 -0.079 0.428 8 L N 5.210 126.464 121.223 0.051 0.000 2.264 8 L HA 0.689 5.084 4.340 -0.241 -0.200 0.289 8 L C -1.439 175.491 176.870 0.101 0.000 1.044 8 L CA -1.381 53.391 54.840 -0.114 0.000 0.807 8 L CB 1.998 43.879 42.059 -0.297 0.000 1.192 8 L HN -0.182 8.175 8.230 0.213 0.000 0.425 9 R N 4.104 124.643 120.500 0.064 0.000 2.528 9 R HA 0.653 5.348 4.340 0.149 -0.266 0.271 9 R C -0.234 176.159 176.300 0.155 0.000 1.056 9 R CA -0.909 55.263 56.100 0.120 0.000 1.117 9 R CB 1.537 31.884 30.300 0.077 0.000 1.085 9 R HN 0.557 8.716 8.270 0.002 0.112 0.530 10 D N -0.266 120.246 120.400 0.187 0.000 2.509 10 D HA 0.048 4.791 4.640 0.173 0.000 0.275 10 D C 0.659 177.019 176.300 0.100 0.000 1.189 10 D CA -0.926 53.190 54.000 0.193 0.000 1.098 10 D CB 2.047 43.009 40.800 0.270 0.000 1.177 10 D HN 0.184 8.627 8.370 0.145 0.014 0.599 11 E N -1.970 118.283 120.200 0.089 0.000 2.299 11 E HA -0.094 4.287 4.350 0.051 0.000 0.193 11 E C 0.054 176.683 176.600 0.048 0.000 0.998 11 E CA 2.380 58.814 56.400 0.058 0.000 0.851 11 E CB 0.138 29.869 29.700 0.051 0.000 0.795 11 E HN 0.318 8.744 8.360 0.110 0.000 0.492 12 D N -3.185 117.245 120.400 0.050 0.000 2.379 12 D HA 0.033 4.692 4.640 0.031 0.000 0.208 12 D C 0.298 176.619 176.300 0.034 0.000 1.065 12 D CA -0.474 53.548 54.000 0.036 0.000 0.848 12 D CB 0.394 41.212 40.800 0.030 0.000 0.949 12 D HN -0.369 7.999 8.370 0.063 0.039 0.509 13 G N -0.316 108.511 108.800 0.045 0.000 2.179 13 G HA2 -0.297 3.692 3.960 0.049 0.000 0.220 13 G HA3 -0.297 3.683 3.960 0.033 0.000 0.220 13 G C -0.529 174.396 174.900 0.041 0.000 0.990 13 G CA -0.103 45.022 45.100 0.042 0.000 0.646 13 G HN -0.546 7.605 8.290 0.056 0.172 0.517 14 N N -0.364 118.359 118.700 0.037 0.000 2.178 14 N HA -0.274 4.463 4.740 -0.005 0.000 0.217 14 N C -1.604 173.916 175.510 0.016 0.000 1.342 14 N CA 1.474 54.528 53.050 0.006 0.000 0.884 14 N CB 0.724 39.198 38.487 -0.022 0.000 1.105 14 N HN -0.100 8.221 8.380 0.041 0.084 0.444 15 E N -2.605 117.554 120.200 -0.068 0.000 2.392 15 E HA 0.690 5.273 4.350 0.083 -0.183 0.269 15 E C -0.780 175.705 176.600 -0.193 0.000 0.924 15 E CA -1.174 55.212 56.400 -0.025 0.000 0.784 15 E CB 3.846 33.550 29.700 0.007 0.000 1.292 15 E HN 0.178 8.458 8.360 -0.133 0.000 0.447 16 H N -0.632 118.493 119.070 0.091 0.000 3.742 16 H HA 0.162 4.779 4.556 0.101 0.000 0.342 16 H C -0.087 175.352 175.328 0.185 0.000 1.682 16 H CA -1.071 55.056 56.048 0.131 0.000 1.177 16 H CB 3.055 32.911 29.762 0.158 0.000 1.602 16 H HN 0.069 8.466 8.280 0.196 0.000 0.699 17 G N -0.727 108.321 108.800 0.413 0.000 2.690 17 G HA2 -0.135 3.921 3.960 0.160 0.000 0.239 17 G HA3 -0.135 3.917 3.960 0.154 0.000 0.239 17 G C -0.390 174.716 174.900 0.343 0.000 1.233 17 G CA -0.409 44.845 45.100 0.257 0.000 0.847 17 G HN 0.016 8.620 8.290 0.524 0.000 0.588 18 V N 1.929 121.948 119.914 0.175 0.000 2.405 18 V HA 0.055 4.505 4.120 0.312 -0.143 0.264 18 V C -1.016 175.185 176.094 0.179 0.000 1.048 18 V CA -0.347 62.081 62.300 0.214 0.000 0.966 18 V CB 0.033 31.921 31.823 0.108 0.000 1.015 18 V HN -0.009 8.231 8.190 0.084 0.000 0.477 19 F N 9.531 129.537 119.950 0.094 0.000 2.362 19 F HA 0.359 4.908 4.527 0.037 0.000 0.311 19 F C -0.385 175.501 175.800 0.144 0.000 1.161 19 F CA -1.173 56.874 58.000 0.078 0.000 1.085 19 F CB 1.614 40.637 39.000 0.038 0.000 1.311 19 F HN -0.161 8.609 8.300 0.783 0.000 0.524 20 T N -5.951 108.777 114.554 0.289 0.000 2.754 20 T HA 0.501 5.247 4.350 0.435 -0.135 0.296 20 T C -1.052 173.754 174.700 0.177 0.000 1.205 20 T CA -2.009 60.255 62.100 0.272 0.000 1.009 20 T CB 3.426 72.371 68.868 0.129 0.000 1.368 20 T HN 0.023 8.401 8.240 0.231 0.000 0.509 21 G N -2.728 106.188 108.800 0.194 0.000 2.322 21 G HA2 -0.152 3.827 3.960 0.031 0.000 0.289 21 G HA3 -0.152 3.783 3.960 -0.043 0.000 0.289 21 G C -2.226 172.758 174.900 0.139 0.000 1.687 21 G CA 0.378 45.521 45.100 0.073 0.000 0.944 21 G HN -0.606 7.836 8.290 0.253 0.000 0.718 22 K N -3.327 117.113 120.400 0.066 0.000 2.442 22 K HA -0.244 4.129 4.320 0.088 0.000 0.198 22 K C -0.903 175.748 176.600 0.086 0.000 1.044 22 K CA 0.842 57.172 56.287 0.071 0.000 0.948 22 K CB 0.305 32.826 32.500 0.035 0.000 0.762 22 K HN 0.146 8.412 8.250 0.027 0.000 0.472 23 Q N -4.430 115.402 119.800 0.053 0.000 2.353 23 Q HA 0.274 4.684 4.340 0.117 0.000 0.275 23 Q C -2.458 173.448 176.000 -0.157 0.000 1.029 23 Q CA -2.593 53.229 55.803 0.032 0.000 0.848 23 Q CB 2.726 31.475 28.738 0.018 0.000 1.390 23 Q HN -0.730 7.479 8.270 0.008 0.066 0.401 24 P HA -0.254 3.086 4.420 -1.800 0.000 0.221 24 P C 0.354 177.237 177.300 -0.695 0.000 1.141 24 P CA 2.325 64.989 63.100 -0.726 0.000 0.794 24 P CB 0.246 31.708 31.700 -0.397 0.000 0.764 25 R N -4.718 115.556 120.500 -0.376 0.000 2.275 25 R HA -0.142 3.544 4.340 -1.090 0.000 0.199 25 R C 1.991 178.022 176.300 -0.448 0.000 0.989 25 R CA 2.091 57.906 56.100 -0.474 0.000 1.016 25 R CB -0.422 29.853 30.300 -0.041 0.000 0.918 25 R HN 0.092 8.173 8.270 -0.182 0.079 0.473 26 Q N -0.020 119.556 119.800 -0.372 0.000 1.961 26 Q HA -0.177 4.025 4.340 -0.230 0.000 0.197 26 Q C 1.866 177.679 176.000 -0.311 0.000 0.977 26 Q CA 2.451 58.087 55.803 -0.277 0.000 0.830 26 Q CB -0.726 27.907 28.738 -0.175 0.000 0.896 26 Q HN 0.379 8.271 8.270 -0.360 0.162 0.437 27 A N -0.968 121.614 122.820 -0.398 0.000 2.001 27 A HA -0.296 4.052 4.320 -0.019 -0.040 0.224 27 A C 0.902 178.244 177.584 -0.403 0.000 1.203 27 A CA 2.402 54.227 52.037 -0.353 0.000 0.667 27 A CB -0.841 17.696 19.000 -0.771 0.000 0.823 27 A HN -0.306 7.607 8.150 -0.396 0.000 0.473 28 A N -2.834 119.593 122.820 -0.655 0.000 1.930 28 A HA -0.060 3.906 4.320 -0.589 0.000 0.215 28 A C 1.722 179.056 177.584 -0.416 0.000 1.176 28 A CA 1.992 53.608 52.037 -0.701 0.000 0.632 28 A CB 0.172 18.316 19.000 -1.427 0.000 0.819 28 A HN -0.561 7.074 8.150 -0.781 0.046 0.445 29 L N -1.555 119.450 121.223 -0.362 0.000 2.083 29 L HA -0.328 3.844 4.340 -0.280 0.000 0.209 29 L C 1.397 178.163 176.870 -0.174 0.000 1.083 29 L CA 2.889 57.572 54.840 -0.261 0.000 0.752 29 L CB -0.230 41.687 42.059 -0.237 0.000 0.899 29 L HN -0.140 7.629 8.230 -0.413 0.213 0.433 30 K N -4.764 115.570 120.400 -0.110 0.000 2.487 30 K HA -0.126 4.169 4.320 -0.042 0.000 0.192 30 K C 0.573 177.251 176.600 0.129 0.000 1.027 30 K CA 0.067 56.355 56.287 0.002 0.000 1.054 30 K CB -1.042 31.483 32.500 0.040 0.000 0.824 30 K HN 0.445 8.502 8.250 -0.139 0.110 0.510 31 A N -2.589 120.233 122.820 0.003 0.000 2.115 31 A HA 0.191 4.587 4.320 0.126 0.000 0.211 31 A C 1.504 179.060 177.584 -0.046 0.000 1.169 31 A CA 1.244 53.264 52.037 -0.029 0.000 0.787 31 A CB -0.173 18.684 19.000 -0.239 0.000 0.858 31 A HN -0.633 7.283 8.150 -0.117 0.165 0.474 32 A N 0.990 123.759 122.820 -0.086 0.000 1.826 32 A HA -0.270 4.032 4.320 -0.030 0.000 0.214 32 A C 1.661 179.222 177.584 -0.040 0.000 1.212 32 A CA 2.505 54.498 52.037 -0.074 0.000 0.605 32 A CB -0.408 18.492 19.000 -0.167 0.000 0.861 32 A HN 0.040 7.989 8.150 -0.128 0.123 0.447 33 N N -3.954 114.706 118.700 -0.066 0.000 2.744 33 N HA -0.321 4.394 4.740 -0.042 0.000 0.205 33 N C 0.640 176.146 175.510 -0.007 0.000 1.178 33 N CA 1.631 54.655 53.050 -0.042 0.000 0.963 33 N CB -0.621 37.828 38.487 -0.063 0.000 0.993 33 N HN -0.070 8.242 8.380 -0.113 0.000 0.452 34 R N -2.304 118.204 120.500 0.013 0.000 2.087 34 R HA 0.053 4.412 4.340 0.032 0.000 0.216 34 R C 0.572 176.884 176.300 0.019 0.000 1.114 34 R CA 0.793 56.911 56.100 0.030 0.000 1.002 34 R CB 0.656 30.987 30.300 0.052 0.000 0.903 34 R HN 0.070 8.229 8.270 0.010 0.117 0.445 35 G N -3.527 105.287 108.800 0.023 0.000 3.410 35 G HA2 0.172 4.145 3.960 0.022 0.000 0.127 35 G HA3 0.172 4.144 3.960 0.020 0.000 0.127 35 G C 0.103 175.027 174.900 0.040 0.000 1.332 35 G CA 1.094 46.209 45.100 0.025 0.000 1.156 35 G HN -0.564 7.742 8.290 0.027 0.000 0.591 36 S N 5.218 120.945 115.700 0.045 0.000 2.767 36 S HA 0.063 4.566 4.470 0.054 0.000 0.253 36 S C -0.373 174.284 174.600 0.094 0.000 1.082 36 S CA -0.563 57.672 58.200 0.059 0.000 1.148 36 S CB -0.698 62.531 63.200 0.048 0.000 0.808 36 S HN 0.180 8.923 8.310 0.038 -0.410 0.466 37 G N 1.122 109.987 108.800 0.108 0.000 2.588 37 G HA2 -0.011 4.295 3.960 0.220 0.000 0.297 37 G HA3 -0.011 4.039 3.960 0.149 0.000 0.297 37 G C -1.535 173.508 174.900 0.238 0.000 0.874 37 G CA -0.153 45.055 45.100 0.180 0.000 1.607 37 G HN -0.435 7.776 8.290 0.080 0.128 0.486 38 T N -0.070 114.635 114.554 0.252 0.000 2.893 38 T HA 0.261 4.736 4.350 0.207 0.000 0.293 38 T C -0.435 174.314 174.700 0.081 0.000 1.027 38 T CA -2.230 59.976 62.100 0.177 0.000 0.988 38 T CB 3.325 72.242 68.868 0.080 0.000 1.043 38 T HN -0.504 7.882 8.240 0.243 0.000 0.461 39 K N 5.676 126.016 120.400 -0.101 0.000 2.418 39 K HA -0.218 3.460 4.320 -1.071 0.000 0.195 39 K C 0.153 176.530 176.600 -0.372 0.000 1.035 39 K CA 1.958 57.898 56.287 -0.578 0.000 1.003 39 K CB -0.056 32.089 32.500 -0.591 0.000 0.793 39 K HN 0.618 8.871 8.250 0.004 0.000 0.494 40 A N -2.658 120.057 122.820 -0.175 0.000 1.968 40 A HA -0.057 4.176 4.320 -0.145 0.000 0.217 40 A C -0.888 176.634 177.584 -0.105 0.000 1.169 40 A CA 1.201 53.164 52.037 -0.124 0.000 0.638 40 A CB 0.258 19.219 19.000 -0.064 0.000 0.812 40 A HN 0.092 8.136 8.150 -0.108 0.042 0.446 41 N N -4.744 113.913 118.700 -0.072 0.000 2.976 41 N HA 0.115 4.824 4.740 -0.051 0.000 0.220 41 N C -3.437 172.091 175.510 0.028 0.000 1.428 41 N CA -2.207 50.825 53.050 -0.030 0.000 0.748 41 N CB 0.285 38.765 38.487 -0.012 0.000 1.484 41 N HN -0.587 7.636 8.380 -0.060 0.122 0.578 42 P HA -0.188 4.547 4.420 0.285 -0.145 0.265 42 P C -0.866 176.528 177.300 0.157 0.000 1.187 42 P CA 0.194 63.420 63.100 0.210 0.000 0.766 42 P CB 0.490 32.406 31.700 0.359 0.000 0.820 43 D N 3.531 124.023 120.400 0.153 0.000 2.376 43 D HA -0.184 4.500 4.640 0.073 0.000 0.278 43 D C 0.001 176.355 176.300 0.090 0.000 1.384 43 D CA 0.065 54.122 54.000 0.095 0.000 1.033 43 D CB -0.194 40.650 40.800 0.072 0.000 1.102 43 D HN -0.113 8.369 8.370 0.187 0.000 0.530 44 I N 4.348 124.965 120.570 0.077 0.000 2.821 44 I HA -0.304 3.927 4.170 0.102 0.000 0.294 44 I C -0.235 175.910 176.117 0.047 0.000 1.210 44 I CA 0.535 61.880 61.300 0.074 0.000 1.430 44 I CB -1.260 36.775 38.000 0.058 0.000 1.356 44 I HN -0.298 7.954 8.210 0.069 0.000 0.563 45 I N 2.877 123.479 120.570 0.054 0.000 2.686 45 I HA 0.451 4.606 4.170 -0.025 0.000 0.295 45 I C -2.130 174.008 176.117 0.035 0.000 1.114 45 I CA -1.630 59.669 61.300 -0.001 0.000 1.038 45 I CB 3.646 41.604 38.000 -0.069 0.000 1.238 45 I HN -0.189 8.077 8.210 0.093 0.000 0.420 46 R N 2.850 123.350 120.500 -0.000 0.000 2.393 46 R HA 0.408 4.920 4.340 0.112 -0.105 0.315 46 R C -1.405 174.901 176.300 0.011 0.000 0.952 46 R CA -1.199 54.931 56.100 0.050 0.000 0.842 46 R CB 2.395 32.729 30.300 0.057 0.000 1.163 46 R HN 0.310 8.553 8.270 -0.044 0.000 0.450 47 L N 2.794 124.077 121.223 0.099 0.000 2.334 47 L HA 0.948 5.454 4.340 -0.017 -0.177 0.270 47 L C -0.808 176.225 176.870 0.273 0.000 1.018 47 L CA -2.391 52.515 54.840 0.109 0.000 0.811 47 L CB 2.654 44.735 42.059 0.036 0.000 1.271 47 L HN 0.817 9.065 8.230 0.203 0.105 0.443 48 R N -0.495 120.204 120.500 0.330 0.000 2.510 48 R HA 0.209 4.727 4.340 0.296 0.000 0.294 48 R C -1.591 174.838 176.300 0.215 0.000 1.056 48 R CA -1.232 55.028 56.100 0.268 0.000 0.918 48 R CB 3.018 33.404 30.300 0.143 0.000 1.187 48 R HN -0.016 8.479 8.270 0.375 0.000 0.437 49 E N 7.085 127.387 120.200 0.169 0.000 2.376 49 E HA -0.173 3.634 4.350 -0.905 0.000 0.266 49 E C -0.027 176.455 176.600 -0.197 0.000 1.009 49 E CA 1.013 57.262 56.400 -0.251 0.000 0.902 49 E CB 0.920 30.581 29.700 -0.066 0.000 0.972 49 E HN -0.117 8.426 8.360 0.305 0.000 0.439 50 R N 4.695 125.007 120.500 -0.313 0.000 2.328 50 R HA -0.077 4.211 4.340 -0.086 0.000 0.200 50 R C 0.277 176.502 176.300 -0.125 0.000 0.983 50 R CA 1.467 57.474 56.100 -0.155 0.000 1.062 50 R CB -0.208 30.013 30.300 -0.132 0.000 0.956 50 R HN -0.002 7.930 8.270 -0.564 0.000 0.479 51 G N -0.757 107.956 108.800 -0.145 0.000 2.850 51 G HA2 -0.005 3.917 3.960 -0.064 0.000 0.207 51 G HA3 -0.005 3.902 3.960 -0.089 0.000 0.207 51 G C -1.205 173.675 174.900 -0.034 0.000 1.174 51 G CA -0.211 44.840 45.100 -0.081 0.000 0.844 51 G HN 0.060 8.103 8.290 -0.211 0.120 0.635 52 T N -2.178 112.371 114.554 -0.009 0.000 2.909 52 T HA 0.028 4.386 4.350 0.014 0.000 0.286 52 T C 0.697 175.415 174.700 0.029 0.000 1.002 52 T CA -1.859 60.257 62.100 0.027 0.000 1.074 52 T CB 1.291 70.203 68.868 0.074 0.000 0.984 52 T HN -0.737 7.492 8.240 -0.018 0.000 0.495 53 K N 2.563 122.972 120.400 0.015 0.000 3.006 53 K HA 0.043 4.375 4.320 0.020 0.000 0.265 53 K C -0.793 175.807 176.600 0.000 0.000 1.279 53 K CA -0.122 56.172 56.287 0.012 0.000 1.229 53 K CB -1.971 30.531 32.500 0.004 0.000 1.555 53 K HN 0.487 8.743 8.250 0.010 0.000 0.300 54 K N 1.961 122.363 120.400 0.003 0.000 2.535 54 K HA 0.271 4.642 4.320 -0.075 -0.096 0.253 54 K C -1.610 174.955 176.600 -0.058 0.000 0.953 54 K CA -1.316 54.922 56.287 -0.082 0.000 0.863 54 K CB 2.706 35.089 32.500 -0.195 0.000 1.111 54 K HN -0.111 8.084 8.250 0.048 0.084 0.431 55 V N 6.414 126.312 119.914 -0.026 0.000 2.364 55 V HA -0.140 4.193 4.120 0.159 -0.117 0.252 55 V C -0.251 175.866 176.094 0.040 0.000 1.075 55 V CA -0.300 62.037 62.300 0.063 0.000 1.033 55 V CB -0.249 31.605 31.823 0.053 0.000 1.116 55 V HN 0.304 8.372 8.190 -0.040 0.098 0.488 56 H N 8.615 127.778 119.070 0.155 0.000 2.848 56 H HA -0.069 4.507 4.556 0.034 0.000 0.341 56 H C -1.643 173.798 175.328 0.187 0.000 1.060 56 H CA 0.986 57.130 56.048 0.161 0.000 1.444 56 H CB 0.812 30.798 29.762 0.373 0.000 1.446 56 H HN -0.107 8.463 8.280 0.484 0.000 0.583 57 V N 4.063 124.055 119.914 0.130 0.000 2.498 57 V HA 0.375 4.803 4.120 0.290 -0.134 0.283 57 V C -2.692 173.451 176.094 0.081 0.000 1.015 57 V CA -1.384 61.012 62.300 0.160 0.000 0.867 57 V CB 1.978 33.842 31.823 0.068 0.000 1.025 57 V HN -0.256 7.871 8.190 -0.106 0.000 0.441 58 F N 8.315 128.285 119.950 0.033 0.000 2.461 58 F HA 0.509 5.134 4.527 0.060 -0.061 0.337 58 F C -0.959 174.880 175.800 0.064 0.000 1.079 58 F CA -2.670 55.356 58.000 0.043 0.000 1.032 58 F CB 3.306 42.311 39.000 0.009 0.000 1.327 58 F HN -0.342 8.340 8.300 0.637 0.000 0.491 59 K N -1.643 118.953 120.400 0.327 0.000 2.376 59 K HA 0.369 4.821 4.320 0.221 0.000 0.257 59 K C -2.172 174.655 176.600 0.377 0.000 0.939 59 K CA -1.064 55.398 56.287 0.291 0.000 0.809 59 K CB 3.023 35.684 32.500 0.268 0.000 1.121 59 K HN 0.450 8.927 8.250 0.379 0.000 0.425 60 A N 4.937 127.936 122.820 0.299 0.000 2.335 60 A HA 0.833 5.355 4.320 0.079 -0.155 0.304 60 A C -2.455 175.303 177.584 0.291 0.000 1.118 60 A CA -1.527 50.618 52.037 0.180 0.000 0.757 60 A CB 2.934 21.949 19.000 0.025 0.000 1.188 60 A HN -0.088 8.218 8.150 0.259 0.000 0.460 61 W N 0.181 121.539 121.300 0.096 0.000 3.055 61 W HA 0.362 5.015 4.660 0.067 0.048 0.340 61 W C -2.856 173.743 176.519 0.133 0.000 1.180 61 W CA -2.173 55.234 57.345 0.103 0.000 1.077 61 W CB 2.695 32.220 29.460 0.108 0.000 1.479 61 W HN 1.056 9.100 8.180 -0.228 0.000 0.593 62 K N -0.920 119.684 120.400 0.340 0.000 2.422 62 K HA 0.783 5.339 4.320 0.033 -0.216 0.251 62 K C -1.555 175.307 176.600 0.436 0.000 0.933 62 K CA -0.806 55.607 56.287 0.210 0.000 0.798 62 K CB 4.576 37.126 32.500 0.083 0.000 1.238 62 K HN -0.137 8.291 8.250 0.485 0.113 0.428 63 E N 2.882 123.367 120.200 0.475 0.000 2.220 63 E HA 0.324 4.877 4.350 0.338 0.000 0.256 63 E C -1.410 175.368 176.600 0.297 0.000 0.881 63 E CA -1.432 55.236 56.400 0.447 0.000 0.766 63 E CB 2.809 32.847 29.700 0.563 0.000 1.187 63 E HN 0.692 9.283 8.360 0.386 0.000 0.419 64 I N 5.813 126.489 120.570 0.178 0.000 2.366 64 I HA 0.057 4.479 4.170 0.102 -0.191 0.302 64 I C -0.313 175.875 176.117 0.118 0.000 1.194 64 I CA -1.294 60.077 61.300 0.118 0.000 1.667 64 I CB -2.033 36.014 38.000 0.079 0.000 1.501 64 I HN 0.459 8.768 8.210 0.164 0.000 0.776 65 V N 1.928 121.932 119.914 0.151 0.000 3.120 65 V HA 0.327 4.497 4.120 0.083 0.000 0.303 65 V C -2.086 174.083 176.094 0.125 0.000 1.238 65 V CA -2.567 59.806 62.300 0.122 0.000 1.008 65 V CB 3.294 35.187 31.823 0.116 0.000 1.064 65 V HN -0.300 7.973 8.190 0.192 0.033 0.434 66 D N 2.894 123.338 120.400 0.073 0.000 3.500 66 D HA -0.056 4.620 4.640 0.059 0.000 0.135 66 D C -1.488 174.819 176.300 0.011 0.000 0.971 66 D CA 0.738 54.770 54.000 0.053 0.000 1.922 66 D CB 1.158 41.994 40.800 0.059 0.000 0.640 66 D HN -0.142 8.261 8.370 0.054 0.000 0.883 67 A N 0.656 123.481 122.820 0.009 0.000 2.520 67 A HA 0.060 4.333 4.320 -0.015 0.038 0.245 67 A C -1.683 175.887 177.584 -0.023 0.000 1.072 67 A CA -1.612 50.419 52.037 -0.009 0.000 0.761 67 A CB -0.353 18.645 19.000 -0.004 0.000 1.004 67 A HN -0.217 7.945 8.150 0.020 0.000 0.499 68 P HA 0.046 4.426 4.420 -0.066 0.000 0.276 68 P C -0.972 176.302 177.300 -0.043 0.000 1.243 68 P CA -0.552 62.513 63.100 -0.059 0.000 0.768 68 P CB 0.841 32.491 31.700 -0.083 0.000 0.856 69 K N 4.354 124.730 120.400 -0.040 0.000 2.157 69 K HA -0.008 4.296 4.320 -0.027 0.000 0.207 69 K C 0.430 177.008 176.600 -0.038 0.000 1.030 69 K CA 1.187 57.455 56.287 -0.031 0.000 0.965 69 K CB 0.078 32.565 32.500 -0.021 0.000 0.877 69 K HN 0.517 8.742 8.250 -0.042 0.000 0.460 70 N N -0.977 117.696 118.700 -0.044 0.000 2.416 70 N HA 0.169 4.882 4.740 -0.044 0.000 0.267 70 N C -1.002 174.463 175.510 -0.075 0.000 1.294 70 N CA -0.009 53.012 53.050 -0.048 0.000 0.891 70 N CB 0.794 39.262 38.487 -0.031 0.000 1.238 70 N HN 0.068 8.422 8.380 -0.043 0.000 0.508 71 R N -0.030 120.405 120.500 -0.108 0.000 2.577 71 R HA 0.177 4.415 4.340 -0.171 0.000 0.269 71 R C -2.121 174.038 176.300 -0.235 0.000 1.084 71 R CA -1.510 54.481 56.100 -0.182 0.000 1.163 71 R CB -0.067 30.105 30.300 -0.213 0.000 1.100 71 R HN -0.424 7.787 8.270 -0.097 0.000 0.547 72 P HA 0.015 4.292 4.420 -0.238 0.000 0.272 72 P C -0.527 176.491 177.300 -0.470 0.000 1.240 72 P CA -0.450 62.372 63.100 -0.463 0.000 0.791 72 P CB 0.631 31.814 31.700 -0.861 0.000 0.978 73 A N 1.565 124.229 122.820 -0.260 0.000 1.858 73 A HA -0.181 4.069 4.320 -0.116 0.000 0.216 73 A C 0.780 178.301 177.584 -0.105 0.000 1.190 73 A CA 2.514 54.477 52.037 -0.122 0.000 0.617 73 A CB -0.329 18.672 19.000 0.002 0.000 0.827 73 A HN 0.304 8.361 8.150 -0.155 0.000 0.443 74 W N -6.832 114.469 121.300 0.002 0.000 2.387 74 W HA -0.182 4.478 4.660 0.001 0.000 0.272 74 W C -0.616 175.904 176.519 0.001 0.000 1.224 74 W CA -0.655 56.690 57.345 0.001 0.000 1.210 74 W CB -0.611 28.848 29.460 -0.001 0.000 1.125 74 W HN -0.442 7.810 8.180 0.121 0.000 0.572 75 M N 3.606 122.729 119.600 -0.794 0.000 2.077 75 M HA 0.320 4.574 4.480 -0.377 0.000 0.348 75 M C -1.472 174.657 176.300 -0.285 0.000 1.252 75 M CA -1.510 53.372 55.300 -0.697 0.000 1.096 75 M CB 0.912 32.836 32.600 -1.125 0.000 1.568 75 M HN -0.849 6.620 8.290 -1.051 0.191 0.456 76 P HA -0.006 4.388 4.420 -0.043 0.000 0.336 76 P C -0.867 176.399 177.300 -0.056 0.000 1.435 76 P CA 0.525 63.596 63.100 -0.049 0.000 0.860 76 P CB 0.571 32.274 31.700 0.005 0.000 2.095 77 E N -5.495 114.692 120.200 -0.022 0.000 2.583 77 E HA 0.057 4.391 4.350 -0.027 0.000 0.213 77 E C -1.409 175.194 176.600 0.005 0.000 0.989 77 E CA 0.301 56.693 56.400 -0.014 0.000 0.991 77 E CB 0.996 30.692 29.700 -0.006 0.000 1.040 77 E HN 0.207 8.564 8.360 -0.005 0.000 0.481 78 K N -3.475 116.931 120.400 0.011 0.000 2.615 78 K HA 0.414 4.801 4.320 0.046 -0.039 0.291 78 K C -2.203 174.418 176.600 0.035 0.000 1.017 78 K CA -1.352 54.956 56.287 0.036 0.000 0.882 78 K CB 2.307 34.835 32.500 0.048 0.000 1.522 78 K HN -0.622 7.534 8.250 -0.001 0.094 0.412 79 I N -7.229 113.373 120.570 0.053 0.000 3.021 79 I HA 0.202 4.403 4.170 0.052 0.000 0.305 79 I C -1.201 174.936 176.117 0.034 0.000 1.434 79 I CA -2.030 59.298 61.300 0.047 0.000 0.969 79 I CB 3.025 41.051 38.000 0.043 0.000 1.328 79 I HN 0.012 8.271 8.210 0.074 -0.004 0.486 80 S N 4.846 120.554 115.700 0.014 0.000 2.481 80 S HA -0.019 4.447 4.470 -0.007 0.000 0.282 80 S C -0.814 173.720 174.600 -0.109 0.000 1.243 80 S CA 1.267 59.452 58.200 -0.025 0.000 1.078 80 S CB 0.010 63.196 63.200 -0.024 0.000 0.916 80 S HN 0.255 8.583 8.310 0.030 0.000 0.495 81 K N 6.346 126.637 120.400 -0.182 0.000 2.637 81 K HA 0.415 4.446 4.320 -0.481 0.000 0.248 81 K C -2.930 173.274 176.600 -0.658 0.000 0.971 81 K CA -2.775 53.201 56.287 -0.518 0.000 0.858 81 K CB 2.895 34.951 32.500 -0.741 0.000 1.170 81 K HN -0.157 8.039 8.250 -0.090 0.000 0.443 82 P HA 0.611 4.985 4.420 -0.375 -0.179 0.293 82 P C -1.417 175.423 177.300 -0.766 0.000 1.313 82 P CA -0.883 61.907 63.100 -0.515 0.000 0.787 82 P CB 0.515 32.029 31.700 -0.310 0.000 0.910 83 F N 5.715 125.258 119.950 -0.680 0.000 2.507 83 F HA 0.264 4.451 4.527 -0.566 0.000 0.325 83 F C -1.702 173.426 175.800 -1.119 0.000 1.116 83 F CA -0.819 56.616 58.000 -0.941 0.000 0.930 83 F CB 3.636 41.837 39.000 -1.333 0.000 1.146 83 F HN 1.188 8.963 8.300 -0.662 0.127 0.447 84 V N 0.988 120.627 119.914 -0.459 0.000 2.760 84 V HA 0.705 4.860 4.120 -0.257 -0.189 0.309 84 V C -1.770 174.364 176.094 0.067 0.000 1.077 84 V CA -1.655 60.518 62.300 -0.213 0.000 0.910 84 V CB 3.748 35.489 31.823 -0.136 0.000 1.008 84 V HN 0.394 8.424 8.190 -0.268 0.000 0.424 85 K N 4.622 125.182 120.400 0.266 0.000 2.328 85 K HA 0.624 5.092 4.320 0.248 0.000 0.246 85 K C -2.391 174.356 176.600 0.244 0.000 0.955 85 K CA -2.190 54.268 56.287 0.284 0.000 0.817 85 K CB 3.294 35.976 32.500 0.303 0.000 1.208 85 K HN 0.193 8.645 8.250 0.336 0.000 0.432 86 K N 3.968 124.360 120.400 -0.014 0.000 2.234 86 K HA 0.147 4.270 4.320 -0.328 0.000 0.277 86 K C -0.390 176.129 176.600 -0.134 0.000 1.038 86 K CA -0.543 55.544 56.287 -0.334 0.000 0.888 86 K CB 0.993 33.015 32.500 -0.795 0.000 1.091 86 K HN 0.315 8.553 8.250 -0.020 0.000 0.467 87 E N 5.757 125.913 120.200 -0.073 0.000 2.442 87 E HA -0.062 4.281 4.350 -0.012 0.000 0.195 87 E C -0.268 176.300 176.600 -0.054 0.000 1.030 87 E CA 0.640 57.024 56.400 -0.027 0.000 0.869 87 E CB 0.662 30.371 29.700 0.015 0.000 0.857 87 E HN 0.231 8.550 8.360 -0.069 0.000 0.505 88 R N -4.599 115.843 120.500 -0.096 0.000 3.135 88 R HA 0.103 4.393 4.340 -0.082 0.000 0.276 88 R C -2.857 173.372 176.300 -0.119 0.000 0.925 88 R CA -0.397 55.651 56.100 -0.086 0.000 0.809 88 R CB 1.306 31.577 30.300 -0.049 0.000 1.511 88 R HN -0.678 7.448 8.270 -0.150 0.053 0.486 89 I N -1.159 119.352 120.570 -0.098 0.000 2.619 89 I HA 0.353 4.444 4.170 -0.132 0.000 0.292 89 I C -1.227 174.841 176.117 -0.081 0.000 1.100 89 I CA -1.683 59.545 61.300 -0.120 0.000 1.043 89 I CB 3.390 41.295 38.000 -0.158 0.000 1.239 89 I HN 0.307 8.472 8.210 -0.076 0.000 0.420 90 E N 6.239 126.399 120.200 -0.067 0.000 2.285 90 E HA 0.394 4.725 4.350 -0.032 0.000 0.254 90 E C -1.434 175.141 176.600 -0.043 0.000 1.011 90 E CA -2.217 54.161 56.400 -0.036 0.000 0.873 90 E CB 2.901 32.598 29.700 -0.005 0.000 1.229 90 E HN 0.893 9.103 8.360 -0.077 0.103 0.422 91 K N -1.472 118.914 120.400 -0.023 0.000 2.371 91 K HA 0.253 4.553 4.320 -0.032 0.000 0.251 91 K C -1.498 175.100 176.600 -0.003 0.000 0.934 91 K CA -1.861 54.414 56.287 -0.020 0.000 0.798 91 K CB 2.169 34.657 32.500 -0.020 0.000 1.204 91 K HN 0.103 8.346 8.250 -0.013 0.000 0.427 92 L N 1.312 122.536 121.223 0.001 0.000 2.490 92 L HA 0.088 4.435 4.340 0.013 0.000 0.245 92 L C -0.317 176.554 176.870 0.003 0.000 1.185 92 L CA -0.432 54.413 54.840 0.008 0.000 0.813 92 L CB 0.706 42.773 42.059 0.013 0.000 1.233 92 L HN -0.025 8.096 8.230 -0.005 0.106 0.489 93 E N 0.000 120.203 120.200 0.005 0.000 2.725 93 E HA 0.000 4.351 4.350 0.002 0.000 0.291 93 E CA 0.000 56.401 56.400 0.002 0.000 0.976 93 E CB 0.000 29.702 29.700 0.004 0.000 0.812 93 E HN 0.000 8.364 8.360 0.007 0.000 0.440