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 3a38_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAPANAVTAD DPTAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ANVGEGDWKG CQLFPGKLIN VNGWCASWTL KAG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.071 52.037 0.057 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 A N 2.006 124.710 122.820 -0.195 0.000 2.371 2 A HA 0.423 3.938 4.320 -1.341 0.000 0.257 2 A C -1.381 175.787 177.584 -0.693 0.000 1.089 2 A CA -1.530 50.069 52.037 -0.729 0.000 0.794 2 A CB -0.434 18.276 19.000 -0.484 0.000 1.029 2 A HN 0.100 8.189 8.150 -0.102 0.000 0.488 3 P HA 0.006 4.183 4.420 -0.404 0.000 0.271 3 P C -0.166 176.929 177.300 -0.341 0.000 1.233 3 P CA -0.635 62.144 63.100 -0.535 0.000 0.789 3 P CB 0.629 32.017 31.700 -0.521 0.000 0.951 4 A N 0.458 123.154 122.820 -0.207 0.000 2.019 4 A HA -0.204 4.037 4.320 -0.132 0.000 0.219 4 A C 0.069 177.582 177.584 -0.117 0.000 1.164 4 A CA 2.181 54.136 52.037 -0.137 0.000 0.644 4 A CB -0.555 18.390 19.000 -0.093 0.000 0.805 4 A HN 0.339 8.375 8.150 -0.189 0.000 0.449 5 N N -4.429 114.197 118.700 -0.124 0.000 2.279 5 N HA 0.029 4.728 4.740 -0.069 0.000 0.226 5 N C -1.302 174.148 175.510 -0.100 0.000 1.126 5 N CA -1.368 51.631 53.050 -0.086 0.000 0.846 5 N CB -1.066 37.389 38.487 -0.053 0.000 1.050 5 N HN -0.103 8.154 8.380 -0.145 0.036 0.502 6 A N 0.015 122.737 122.820 -0.164 0.000 2.498 6 A HA -0.079 4.379 4.320 -0.087 -0.190 0.239 6 A C 0.245 177.778 177.584 -0.086 0.000 1.068 6 A CA 0.203 52.159 52.037 -0.135 0.000 0.766 6 A CB 0.590 19.443 19.000 -0.245 0.000 1.003 6 A HN -0.559 7.296 8.150 -0.210 0.169 0.497 7 V N 3.413 123.247 119.914 -0.134 0.000 2.540 7 V HA -0.178 3.821 4.120 -0.201 0.000 0.297 7 V C 0.447 176.520 176.094 -0.035 0.000 1.024 7 V CA 1.566 63.714 62.300 -0.255 0.000 1.105 7 V CB -0.882 30.413 31.823 -0.880 0.000 0.938 7 V HN 0.060 8.170 8.190 -0.134 0.000 0.482 8 T N 5.557 120.113 114.554 0.003 0.000 2.905 8 T HA 0.212 4.633 4.350 0.120 0.000 0.283 8 T C 1.956 176.720 174.700 0.108 0.000 1.031 8 T CA -1.318 60.828 62.100 0.077 0.000 1.002 8 T CB 1.566 70.460 68.868 0.042 0.000 1.200 8 T HN 0.027 8.253 8.240 -0.024 0.000 0.560 9 A N 0.712 123.595 122.820 0.105 0.000 2.238 9 A HA 0.261 4.585 4.320 0.006 0.000 0.208 9 A C 0.035 177.674 177.584 0.092 0.000 1.177 9 A CA 0.871 52.976 52.037 0.114 0.000 0.804 9 A CB 0.006 19.057 19.000 0.084 0.000 0.823 9 A HN 0.493 nan 8.150 nan 0.000 0.482 10 D N -3.223 117.223 120.400 0.076 0.000 2.389 10 D HA 0.069 4.746 4.640 0.063 0.000 0.206 10 D C -0.521 175.819 176.300 0.066 0.000 1.055 10 D CA 0.157 54.194 54.000 0.062 0.000 0.856 10 D CB 0.931 41.758 40.800 0.044 0.000 0.957 10 D HN -0.556 7.748 8.370 0.070 0.108 0.509 11 D N 2.737 123.183 120.400 0.075 0.000 2.487 11 D HA 0.001 4.682 4.640 0.069 0.000 0.243 11 D C -0.360 176.001 176.300 0.103 0.000 1.154 11 D CA -0.975 53.078 54.000 0.087 0.000 0.876 11 D CB 1.721 42.584 40.800 0.104 0.000 1.161 11 D HN -0.762 7.654 8.370 0.077 0.000 0.478 12 P HA -0.160 4.297 4.420 0.061 0.000 0.216 12 P C 1.193 178.536 177.300 0.073 0.000 1.153 12 P CA 2.200 65.337 63.100 0.062 0.000 0.848 12 P CB 0.456 32.176 31.700 0.032 0.000 0.787 13 T N 0.027 114.628 114.554 0.078 0.000 2.821 13 T HA -0.311 4.036 4.350 -0.005 0.000 0.267 13 T C 1.471 176.291 174.700 0.201 0.000 1.046 13 T CA 4.574 66.701 62.100 0.045 0.000 1.139 13 T CB -0.447 68.350 68.868 -0.118 0.000 0.871 13 T HN -0.481 8.082 8.240 0.080 -0.274 0.454 14 A N 1.747 124.783 122.820 0.360 0.000 1.902 14 A HA -0.254 4.370 4.320 0.507 0.000 0.217 14 A C 2.070 179.811 177.584 0.261 0.000 1.181 14 A CA 3.124 55.382 52.037 0.369 0.000 0.623 14 A CB -0.919 18.227 19.000 0.244 0.000 0.818 14 A HN -0.452 8.441 8.150 0.349 -0.533 0.443 15 I N -1.391 119.286 120.570 0.179 0.000 2.179 15 I HA -0.555 3.703 4.170 0.146 0.000 0.242 15 I C 2.671 178.862 176.117 0.123 0.000 1.088 15 I CA 3.996 65.378 61.300 0.137 0.000 1.357 15 I CB -0.126 37.933 38.000 0.098 0.000 1.051 15 I HN -0.170 8.139 8.210 0.164 0.000 0.409 16 A N -0.273 122.606 122.820 0.099 0.000 1.933 16 A HA -0.205 4.154 4.320 0.065 0.000 0.218 16 A C 1.327 178.960 177.584 0.081 0.000 1.175 16 A CA 2.922 55.001 52.037 0.069 0.000 0.628 16 A CB -0.257 18.761 19.000 0.030 0.000 0.814 16 A HN -0.298 7.910 8.150 0.096 0.000 0.444 17 L N -6.178 115.111 121.223 0.110 0.000 2.592 17 L HA 0.068 4.445 4.340 0.061 0.000 0.227 17 L C -0.527 176.438 176.870 0.158 0.000 1.127 17 L CA -0.618 54.285 54.840 0.103 0.000 0.884 17 L CB 0.022 42.142 42.059 0.102 0.000 1.065 17 L HN -0.437 7.854 8.230 0.134 0.019 0.457 18 K N -5.901 114.623 120.400 0.206 0.000 3.129 18 K HA -0.453 4.002 4.320 0.225 0.000 0.273 18 K C -0.697 176.093 176.600 0.318 0.000 1.123 18 K CA 0.542 56.984 56.287 0.259 0.000 0.800 18 K CB -2.797 29.889 32.500 0.310 0.000 1.238 18 K HN -0.620 7.565 8.250 0.188 0.178 0.492 19 Y N 1.479 121.881 120.300 0.169 0.000 2.497 19 Y HA -0.078 4.797 4.550 0.159 -0.230 0.334 19 Y C -1.069 174.925 175.900 0.157 0.000 1.199 19 Y CA 1.211 59.399 58.100 0.147 0.000 1.425 19 Y CB 0.607 39.099 38.460 0.054 0.000 1.291 19 Y HN -0.557 7.941 8.280 0.396 0.020 0.562 20 N N 4.431 122.737 118.700 -0.656 0.000 2.264 20 N HA 0.285 4.686 4.740 -0.566 0.000 0.288 20 N C -0.206 174.706 175.510 -0.997 0.000 1.094 20 N CA -0.732 51.925 53.050 -0.656 0.000 0.817 20 N CB 3.159 41.533 38.487 -0.188 0.000 1.604 20 N HN 0.091 8.151 8.380 -0.533 0.000 0.473 21 Q N 0.983 120.401 119.800 -0.636 0.000 2.488 21 Q HA -0.186 3.923 4.340 -0.385 0.000 0.211 21 Q C -0.991 174.908 176.000 -0.168 0.000 0.967 21 Q CA 1.504 57.130 55.803 -0.297 0.000 0.926 21 Q CB 0.162 28.959 28.738 0.098 0.000 0.992 21 Q HN 0.526 8.550 8.270 -0.411 0.000 0.506 22 D N 0.032 120.341 120.400 -0.152 0.000 2.462 22 D HA 0.239 4.923 4.640 -0.102 -0.105 0.245 22 D C -0.519 175.725 176.300 -0.093 0.000 1.122 22 D CA -1.533 52.405 54.000 -0.104 0.000 0.864 22 D CB 1.448 42.201 40.800 -0.079 0.000 1.098 22 D HN -0.602 7.899 8.370 -0.183 -0.240 0.541 23 A N 7.322 130.103 122.820 -0.065 0.000 2.070 23 A HA -0.237 4.087 4.320 0.007 0.000 0.220 23 A C 1.258 178.754 177.584 -0.146 0.000 1.159 23 A CA 2.861 54.867 52.037 -0.052 0.000 0.656 23 A CB 0.058 19.054 19.000 -0.008 0.000 0.800 23 A HN 0.785 8.897 8.150 -0.064 0.000 0.453 24 T N -5.309 109.165 114.554 -0.135 0.000 3.072 24 T HA -0.152 4.101 4.350 -0.161 0.000 0.266 24 T C 0.852 175.479 174.700 -0.121 0.000 1.127 24 T CA 1.990 64.007 62.100 -0.138 0.000 1.107 24 T CB -0.107 68.691 68.868 -0.116 0.000 0.910 24 T HN -0.380 7.990 8.240 -0.123 -0.204 0.513 25 K N 1.694 122.032 120.400 -0.104 0.000 3.109 25 K HA 0.222 4.492 4.320 -0.083 0.000 0.214 25 K C -1.101 175.449 176.600 -0.083 0.000 1.196 25 K CA -0.762 55.475 56.287 -0.084 0.000 1.115 25 K CB 0.385 32.849 32.500 -0.060 0.000 1.103 25 K HN -0.408 7.626 8.250 -0.102 0.155 0.467 26 S N -1.349 114.271 115.700 -0.133 0.000 2.671 26 S HA 0.188 4.633 4.470 -0.042 0.000 0.299 26 S C -0.260 174.181 174.600 -0.264 0.000 1.116 26 S CA -1.319 56.794 58.200 -0.144 0.000 0.912 26 S CB 2.899 66.007 63.200 -0.154 0.000 1.130 26 S HN -0.703 7.428 8.310 -0.169 0.078 0.501 27 E N -0.181 119.853 120.200 -0.276 0.000 2.411 27 E HA 0.296 4.499 4.350 -0.245 0.000 0.204 27 E C 0.673 176.922 176.600 -0.585 0.000 1.059 27 E CA -0.875 55.360 56.400 -0.276 0.000 1.112 27 E CB -0.561 29.109 29.700 -0.049 0.000 1.168 27 E HN 0.538 8.807 8.360 -0.152 0.000 0.445 28 R N -0.755 119.030 120.500 -1.192 0.000 2.105 28 R HA -0.318 2.963 4.340 -1.765 0.000 0.239 28 R C 0.927 176.904 176.300 -0.538 0.000 1.135 28 R CA 3.618 58.865 56.100 -1.420 0.000 0.967 28 R CB -0.354 28.860 30.300 -1.811 0.000 0.861 28 R HN -0.753 6.746 8.270 -1.138 0.087 0.442 29 V N 0.107 119.789 119.914 -0.386 0.000 2.295 29 V HA -0.374 3.628 4.120 -0.196 0.000 0.246 29 V C 1.293 177.312 176.094 -0.124 0.000 1.049 29 V CA 2.689 64.862 62.300 -0.211 0.000 1.024 29 V CB -0.578 31.140 31.823 -0.174 0.000 0.648 29 V HN -0.022 7.903 8.190 -0.421 0.013 0.447 30 A N -0.998 121.756 122.820 -0.110 0.000 1.908 30 A HA -0.220 4.082 4.320 -0.030 0.000 0.218 30 A C 0.733 178.327 177.584 0.017 0.000 1.181 30 A CA 2.374 54.390 52.037 -0.036 0.000 0.627 30 A CB -0.485 18.503 19.000 -0.020 0.000 0.818 30 A HN -0.356 7.705 8.150 -0.148 0.000 0.445 31 A N -3.389 119.460 122.820 0.048 0.000 1.968 31 A HA -0.143 4.269 4.320 0.153 0.000 0.217 31 A C -0.090 177.581 177.584 0.146 0.000 1.169 31 A CA 0.495 52.630 52.037 0.164 0.000 0.638 31 A CB 0.231 19.462 19.000 0.385 0.000 0.812 31 A HN -0.548 7.580 8.150 -0.009 0.017 0.446 32 A N -3.378 119.495 122.820 0.089 0.000 2.745 32 A HA -0.374 3.968 4.320 0.037 0.000 0.296 32 A C -0.841 176.829 177.584 0.143 0.000 1.500 32 A CA 0.681 52.763 52.037 0.075 0.000 0.766 32 A CB -1.784 17.245 19.000 0.048 0.000 1.030 32 A HN -0.654 7.519 8.150 0.038 0.000 0.489 33 R N -1.390 119.254 120.500 0.239 0.000 2.679 33 R HA 0.105 4.599 4.340 0.258 0.000 0.268 33 R C -1.138 175.337 176.300 0.292 0.000 1.044 33 R CA -2.923 53.363 56.100 0.310 0.000 1.105 33 R CB -0.979 29.617 30.300 0.493 0.000 0.989 33 R HN -0.110 8.324 8.270 0.273 0.000 0.447 34 P HA 0.063 4.593 4.420 0.183 0.000 0.277 34 P C -0.196 177.306 177.300 0.337 0.000 1.240 34 P CA -0.168 63.067 63.100 0.225 0.000 0.798 34 P CB 0.944 32.733 31.700 0.149 0.000 0.979 35 G N -0.631 108.331 108.800 0.271 0.000 2.481 35 G HA2 -0.132 3.942 3.960 0.190 0.000 0.200 35 G HA3 -0.132 4.052 3.960 0.375 0.000 0.200 35 G C -1.727 173.347 174.900 0.289 0.000 1.012 35 G CA -0.231 45.045 45.100 0.293 0.000 0.676 35 G HN 0.247 8.656 8.290 0.199 0.000 0.488 36 L N -0.469 120.902 121.223 0.247 0.000 2.469 36 L HA 0.391 4.787 4.340 0.093 0.000 0.256 36 L C -3.027 173.834 176.870 -0.015 0.000 1.006 36 L CA -3.387 51.506 54.840 0.087 0.000 0.832 36 L CB 2.950 45.022 42.059 0.022 0.000 1.421 36 L HN -0.546 7.847 8.230 0.272 0.000 0.410 37 P HA 0.089 4.484 4.420 -0.042 0.000 0.264 37 P C -1.330 175.887 177.300 -0.138 0.000 1.183 37 P CA -0.888 62.175 63.100 -0.062 0.000 0.763 37 P CB -0.325 31.346 31.700 -0.048 0.000 0.807 38 P HA -0.311 3.955 4.420 -0.257 0.000 0.216 38 P C 1.341 178.472 177.300 -0.282 0.000 1.154 38 P CA 2.769 65.731 63.100 -0.229 0.000 0.865 38 P CB 0.095 31.684 31.700 -0.185 0.000 0.789 39 E N -5.891 114.185 120.200 -0.207 0.000 2.409 39 E HA -0.260 3.947 4.350 -0.237 0.000 0.198 39 E C 1.250 177.748 176.600 -0.171 0.000 1.024 39 E CA 2.145 58.427 56.400 -0.197 0.000 0.861 39 E CB -1.138 28.476 29.700 -0.143 0.000 0.788 39 E HN 0.479 8.739 8.360 -0.167 0.000 0.521 40 E N -2.992 117.114 120.200 -0.157 0.000 2.479 40 E HA -0.071 4.251 4.350 -0.046 0.000 0.193 40 E C -0.537 176.016 176.600 -0.078 0.000 1.049 40 E CA -0.428 55.923 56.400 -0.083 0.000 0.870 40 E CB 0.474 30.148 29.700 -0.044 0.000 0.944 40 E HN -0.579 7.594 8.360 -0.173 0.083 0.492 41 Q N -1.498 118.120 119.800 -0.304 0.000 2.286 41 Q HA -0.084 3.995 4.340 -0.658 -0.133 0.257 41 Q C -0.638 175.371 176.000 0.016 0.000 0.941 41 Q CA 0.502 55.958 55.803 -0.579 0.000 0.912 41 Q CB 1.017 29.054 28.738 -1.169 0.000 1.192 41 Q HN -0.829 7.013 8.270 -0.334 0.228 0.410 42 H N -3.058 116.034 119.070 0.037 0.000 2.902 42 H HA 0.644 5.534 4.556 0.394 -0.097 0.297 42 H C 0.031 175.627 175.328 0.447 0.000 1.406 42 H CA -1.288 54.930 56.048 0.283 0.000 1.134 42 H CB 1.585 31.429 29.762 0.137 0.000 1.833 42 H HN 0.052 8.710 8.280 0.193 -0.262 0.527 43 C N -0.835 118.699 119.300 0.391 0.000 2.413 43 C HA -0.299 4.352 4.460 0.320 0.000 0.277 43 C C 1.775 176.814 174.990 0.081 0.000 1.265 43 C CA 4.255 63.431 59.018 0.263 0.000 1.752 43 C CB -1.698 26.186 27.740 0.240 0.000 1.998 43 C HN 0.384 8.877 8.230 0.438 0.000 0.489 44 A N 0.266 123.030 122.820 -0.093 0.000 2.024 44 A HA -0.182 4.120 4.320 -0.030 0.000 0.220 44 A C 0.586 178.084 177.584 -0.143 0.000 1.164 44 A CA 2.662 54.617 52.037 -0.136 0.000 0.643 44 A CB -0.158 18.762 19.000 -0.133 0.000 0.806 44 A HN -0.012 8.049 8.150 -0.081 0.040 0.451 45 N N -6.037 112.567 118.700 -0.160 0.000 2.321 45 N HA 0.066 4.794 4.740 -0.020 0.000 0.242 45 N C -1.661 173.896 175.510 0.078 0.000 1.141 45 N CA -1.095 51.971 53.050 0.028 0.000 0.864 45 N CB -0.467 38.079 38.487 0.098 0.000 1.100 45 N HN -0.457 7.728 8.380 -0.282 0.026 0.510 46 C N 0.581 119.852 119.300 -0.049 0.000 2.341 46 C HA 0.748 4.970 4.460 -0.773 -0.226 0.338 46 C C 1.234 176.019 174.990 -0.343 0.000 1.257 46 C CA -1.311 57.476 59.018 -0.384 0.000 1.883 46 C CB 1.900 29.507 27.740 -0.222 0.000 2.334 46 C HN -0.099 7.955 8.230 -0.004 0.173 0.524 47 Q N 7.758 127.224 119.800 -0.555 0.000 2.234 47 Q HA -0.231 3.871 4.340 -0.397 0.000 0.206 47 Q C 0.107 175.800 176.000 -0.512 0.000 0.980 47 Q CA 2.159 57.621 55.803 -0.569 0.000 0.869 47 Q CB -0.217 28.043 28.738 -0.796 0.000 0.912 47 Q HN 0.548 8.389 8.270 -0.715 0.000 0.436 48 F N -5.413 114.446 119.950 -0.152 0.000 2.789 48 F HA 0.001 4.636 4.527 -0.082 -0.157 0.300 48 F C 0.003 175.779 175.800 -0.039 0.000 1.132 48 F CA -0.097 57.850 58.000 -0.088 0.000 1.404 48 F CB 0.137 39.086 39.000 -0.085 0.000 1.114 48 F HN -0.932 7.106 8.300 -0.371 0.040 0.584 49 M N 0.055 119.702 119.600 0.079 0.000 2.217 49 M HA 0.112 4.822 4.480 0.115 -0.161 0.354 49 M C -0.811 175.519 176.300 0.050 0.000 1.225 49 M CA 0.431 55.779 55.300 0.080 0.000 1.137 49 M CB 1.260 33.892 32.600 0.053 0.000 1.576 49 M HN -0.828 7.419 8.290 0.006 0.047 0.461 50 Q N 5.432 125.270 119.800 0.064 0.000 2.431 50 Q HA 0.254 4.616 4.340 0.036 0.000 0.249 50 Q C -1.023 175.004 176.000 0.044 0.000 1.025 50 Q CA -0.861 54.972 55.803 0.049 0.000 0.835 50 Q CB 0.630 29.402 28.738 0.058 0.000 1.207 50 Q HN 0.305 8.517 8.270 0.079 0.105 0.490 51 A N 3.490 126.328 122.820 0.029 0.000 2.119 51 A HA -0.163 4.178 4.320 0.035 0.000 0.217 51 A C -0.698 176.905 177.584 0.032 0.000 1.153 51 A CA 1.859 53.914 52.037 0.029 0.000 0.692 51 A CB 0.034 19.043 19.000 0.016 0.000 0.799 51 A HN -0.041 8.122 8.150 0.021 0.000 0.458 52 N N -4.665 114.053 118.700 0.030 0.000 2.270 52 N HA 0.038 4.795 4.740 0.028 0.000 0.198 52 N C -0.921 174.610 175.510 0.036 0.000 1.117 52 N CA -0.202 52.865 53.050 0.029 0.000 0.845 52 N CB 0.063 38.562 38.487 0.021 0.000 0.980 52 N HN -0.272 8.073 8.380 0.028 0.052 0.486 53 V N 0.127 120.068 119.914 0.045 0.000 2.495 53 V HA 0.149 4.296 4.120 0.045 0.000 0.298 53 V C -0.799 175.337 176.094 0.070 0.000 1.031 53 V CA -1.193 61.139 62.300 0.052 0.000 0.871 53 V CB 2.039 33.895 31.823 0.054 0.000 0.988 53 V HN -0.907 7.237 8.190 0.048 0.075 0.432 54 G N 5.468 114.310 108.800 0.071 0.000 2.545 54 G HA2 -0.277 3.736 3.960 0.090 0.000 0.216 54 G HA3 -0.277 3.938 3.960 0.125 -0.180 0.216 54 G C -1.810 173.148 174.900 0.097 0.000 1.314 54 G CA -0.273 44.885 45.100 0.098 0.000 0.906 54 G HN -0.282 8.043 8.290 0.058 0.000 0.563 55 E N 1.495 121.777 120.200 0.136 0.000 2.354 55 E HA 0.275 4.681 4.350 0.093 0.000 0.283 55 E C -0.012 176.683 176.600 0.157 0.000 0.938 55 E CA -1.181 55.292 56.400 0.121 0.000 0.777 55 E CB 2.474 32.236 29.700 0.103 0.000 1.222 55 E HN 0.093 8.563 8.360 0.182 0.000 0.423 56 G N 6.842 115.706 108.800 0.105 0.000 2.591 56 G HA2 -0.340 3.657 3.960 0.062 0.000 0.298 56 G HA3 -0.340 3.690 3.960 0.116 0.000 0.298 56 G C -0.948 173.977 174.900 0.041 0.000 1.195 56 G CA 0.760 45.912 45.100 0.087 0.000 0.989 56 G HN 0.364 8.704 8.290 0.084 0.000 0.551 57 D N 3.565 123.944 120.400 -0.035 0.000 2.349 57 D HA -0.000 4.545 4.640 -0.159 0.000 0.224 57 D C -0.820 175.253 176.300 -0.378 0.000 1.029 57 D CA 1.352 55.199 54.000 -0.255 0.000 0.879 57 D CB 0.062 40.599 40.800 -0.438 0.000 0.906 57 D HN 0.161 8.539 8.370 0.014 0.000 0.528 58 W N -0.873 120.456 121.300 0.048 0.000 2.318 58 W HA 0.634 5.542 4.660 0.054 -0.216 0.315 58 W C -1.320 175.222 176.519 0.038 0.000 1.033 58 W CA -1.384 55.987 57.345 0.044 0.000 1.275 58 W CB 1.529 31.009 29.460 0.032 0.000 1.250 58 W HN -0.442 7.775 8.180 0.192 0.078 0.421 59 K N 1.141 121.678 120.400 0.229 0.000 2.466 59 K HA 1.051 5.669 4.320 0.137 -0.215 0.260 59 K C -0.400 176.277 176.600 0.128 0.000 1.011 59 K CA -2.580 53.793 56.287 0.143 0.000 0.871 59 K CB 5.171 37.728 32.500 0.094 0.000 1.404 59 K HN 0.376 8.767 8.250 0.235 0.000 0.450 60 G N -2.219 106.641 108.800 0.100 0.000 2.606 60 G HA2 0.016 4.032 3.960 0.094 0.000 0.252 60 G HA3 0.016 4.025 3.960 0.082 0.000 0.252 60 G C -2.080 172.884 174.900 0.106 0.000 1.206 60 G CA -0.740 44.416 45.100 0.094 0.000 0.861 60 G HN -0.177 8.167 8.290 0.090 0.000 0.561 61 C N 2.681 122.055 119.300 0.123 0.000 2.431 61 C HA 0.643 5.386 4.460 0.162 -0.186 0.321 61 C C 0.884 175.951 174.990 0.128 0.000 1.202 61 C CA -1.676 57.441 59.018 0.164 0.000 1.398 61 C CB 1.667 29.553 27.740 0.243 0.000 2.047 61 C HN 0.542 8.844 8.230 0.119 0.000 0.465 62 Q N 8.476 128.344 119.800 0.112 0.000 2.226 62 Q HA -0.187 4.176 4.340 0.040 0.000 0.204 62 Q C 0.446 176.384 176.000 -0.103 0.000 0.975 62 Q CA 2.478 58.303 55.803 0.037 0.000 0.866 62 Q CB 0.060 28.868 28.738 0.116 0.000 0.915 62 Q HN 0.620 8.992 8.270 0.170 0.000 0.440 63 L N -3.335 117.763 121.223 -0.209 0.000 2.478 63 L HA -0.125 3.947 4.340 -0.447 0.000 0.223 63 L C 0.198 176.724 176.870 -0.573 0.000 1.140 63 L CA 0.857 55.419 54.840 -0.464 0.000 0.842 63 L CB 0.716 42.379 42.059 -0.660 0.000 0.953 63 L HN -0.774 7.340 8.230 -0.131 0.038 0.452 64 F N -2.414 117.458 119.950 -0.131 0.000 2.471 64 F HA 0.420 4.878 4.527 -0.116 0.000 0.318 64 F C -2.058 173.696 175.800 -0.077 0.000 1.308 64 F CA -3.267 54.663 58.000 -0.116 0.000 1.162 64 F CB 0.223 39.132 39.000 -0.153 0.000 1.383 64 F HN -0.411 7.695 8.300 0.061 0.230 0.552 65 P HA 0.014 4.452 4.420 0.030 0.000 0.268 65 P C 0.646 177.967 177.300 0.035 0.000 1.204 65 P CA 0.758 63.871 63.100 0.021 0.000 0.768 65 P CB 0.121 31.809 31.700 -0.018 0.000 0.842 66 G N 2.653 111.472 108.800 0.032 0.000 2.205 66 G HA2 -0.463 3.508 3.960 0.018 0.000 0.261 66 G HA3 -0.463 3.508 3.960 0.017 0.000 0.261 66 G C -0.559 174.355 174.900 0.025 0.000 0.980 66 G CA 0.545 45.659 45.100 0.023 0.000 0.632 66 G HN 0.331 8.641 8.290 0.032 0.000 0.533 67 K N -0.153 120.273 120.400 0.043 0.000 2.210 67 K HA 0.659 5.145 4.320 -0.003 -0.168 0.236 67 K C -1.241 175.374 176.600 0.024 0.000 1.016 67 K CA -2.185 54.112 56.287 0.018 0.000 0.913 67 K CB 2.379 34.885 32.500 0.009 0.000 1.141 67 K HN -0.578 7.630 8.250 0.067 0.082 0.462 68 L N -2.357 118.873 121.223 0.012 0.000 2.381 68 L HA 0.651 5.429 4.340 0.098 -0.380 0.268 68 L C -0.784 176.156 176.870 0.116 0.000 0.997 68 L CA -1.296 53.601 54.840 0.096 0.000 0.818 68 L CB 3.135 45.291 42.059 0.162 0.000 1.310 68 L HN -0.271 7.946 8.230 -0.021 0.000 0.416 69 I N -3.239 117.415 120.570 0.140 0.000 3.062 69 I HA 0.535 4.818 4.170 0.190 0.000 0.316 69 I C -1.844 174.449 176.117 0.294 0.000 1.041 69 I CA -3.426 57.980 61.300 0.176 0.000 1.069 69 I CB 2.191 40.207 38.000 0.027 0.000 1.300 69 I HN 0.698 8.986 8.210 0.130 0.000 0.518 70 N N 0.030 118.825 118.700 0.159 0.000 2.456 70 N HA 0.376 4.990 4.740 -0.538 -0.197 0.288 70 N C 2.030 177.495 175.510 -0.075 0.000 1.059 70 N CA -1.078 51.790 53.050 -0.303 0.000 0.946 70 N CB 2.457 40.581 38.487 -0.604 0.000 1.150 70 N HN -0.468 8.111 8.380 0.331 0.000 0.479 71 V N -0.218 119.632 119.914 -0.107 0.000 2.688 71 V HA -0.158 4.014 4.120 0.088 0.000 0.256 71 V C 0.709 176.915 176.094 0.186 0.000 1.084 71 V CA 2.233 64.560 62.300 0.046 0.000 1.103 71 V CB -0.958 30.878 31.823 0.021 0.000 0.688 71 V HN 0.446 8.505 8.190 -0.217 0.000 0.480 72 N N -0.174 118.553 118.700 0.045 0.000 2.314 72 N HA 0.201 5.011 4.740 0.117 0.000 0.200 72 N C 0.297 175.831 175.510 0.039 0.000 1.135 72 N CA -0.475 52.593 53.050 0.030 0.000 0.835 72 N CB 0.353 38.771 38.487 -0.116 0.000 0.989 72 N HN 0.024 8.634 8.380 -0.089 -0.284 0.478 73 G N -1.245 107.619 108.800 0.106 0.000 2.531 73 G HA2 0.482 4.539 3.960 -0.012 0.000 0.281 73 G HA3 0.482 4.506 3.960 0.050 -0.034 0.281 73 G C -2.827 172.250 174.900 0.296 0.000 1.382 73 G CA -0.934 44.218 45.100 0.086 0.000 1.045 73 G HN -0.174 8.015 8.290 0.130 0.178 0.533 74 W N -2.801 118.509 121.300 0.016 0.000 3.275 74 W HA 0.244 5.072 4.660 0.279 0.000 0.306 74 W C -3.057 173.588 176.519 0.210 0.000 1.259 74 W CA 0.177 57.615 57.345 0.154 0.000 1.194 74 W CB 3.395 32.884 29.460 0.048 0.000 1.375 74 W HN -0.074 8.146 8.180 0.067 0.000 0.564 75 C N -1.056 117.903 119.300 -0.569 0.000 3.323 75 C HA 0.602 4.813 4.460 -0.415 0.000 0.324 75 C C -0.937 173.087 174.990 -1.609 0.000 1.428 75 C CA -2.372 56.239 59.018 -0.678 0.000 1.368 75 C CB 4.299 32.066 27.740 0.045 0.000 1.731 75 C HN 0.182 7.941 8.230 -0.786 0.000 0.455 76 A N -1.528 120.774 122.820 -0.863 0.000 2.209 76 A HA -0.152 3.785 4.320 -0.638 0.000 0.212 76 A C -0.505 176.975 177.584 -0.174 0.000 1.158 76 A CA 1.913 53.675 52.037 -0.459 0.000 0.742 76 A CB -0.318 18.685 19.000 0.005 0.000 0.790 76 A HN 0.328 8.216 8.150 -0.437 0.000 0.472 77 S N -1.546 114.050 115.700 -0.172 0.000 2.660 77 S HA 0.086 4.564 4.470 0.013 0.000 0.227 77 S C -0.141 174.493 174.600 0.057 0.000 0.948 77 S CA -0.953 57.227 58.200 -0.034 0.000 0.948 77 S CB -0.725 62.408 63.200 -0.111 0.000 0.779 77 S HN -0.754 7.369 8.310 -0.226 0.052 0.487 78 W N 2.890 124.076 121.300 -0.191 0.000 2.295 78 W HA -0.263 4.383 4.660 -0.024 0.000 0.335 78 W C -1.512 175.040 176.519 0.055 0.000 1.351 78 W CA 1.604 58.902 57.345 -0.078 0.000 1.273 78 W CB 0.395 29.766 29.460 -0.148 0.000 1.214 78 W HN -0.617 7.405 8.180 -0.141 0.074 0.563 79 T N 8.015 121.938 114.554 -1.051 0.000 2.952 79 T HA 0.214 4.152 4.350 -0.688 0.000 0.305 79 T C -1.595 172.241 174.700 -1.439 0.000 1.064 79 T CA -1.152 60.377 62.100 -0.951 0.000 1.008 79 T CB 3.340 71.893 68.868 -0.525 0.000 1.078 79 T HN -0.510 6.950 8.240 -1.299 0.000 0.459 80 L N 6.030 126.584 121.223 -1.115 0.000 2.525 80 L HA -0.080 3.923 4.340 -0.762 -0.120 0.278 80 L C -0.455 176.136 176.870 -0.465 0.000 1.218 80 L CA 1.165 55.602 54.840 -0.671 0.000 0.878 80 L CB 0.890 42.845 42.059 -0.173 0.000 1.127 80 L HN 0.583 8.338 8.230 -0.791 0.000 0.492 81 K N 7.021 127.230 120.400 -0.318 0.000 2.294 81 K HA -0.191 4.105 4.320 -0.296 -0.154 0.288 81 K C -0.307 176.202 176.600 -0.152 0.000 1.072 81 K CA 0.116 56.264 56.287 -0.232 0.000 0.960 81 K CB -0.487 31.925 32.500 -0.147 0.000 1.043 81 K HN -0.119 7.977 8.250 -0.256 0.000 0.455 82 A N 6.790 129.509 122.820 -0.168 0.000 2.343 82 A HA 0.314 4.583 4.320 -0.086 0.000 0.223 82 A C -0.417 177.110 177.584 -0.095 0.000 1.214 82 A CA -0.099 51.869 52.037 -0.114 0.000 0.900 82 A CB 0.899 19.828 19.000 -0.118 0.000 0.942 82 A HN 0.611 8.923 8.150 -0.216 -0.291 0.507 83 G N 0.000 108.736 108.800 -0.107 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 nan 3.960 nan 0.000 0.244 83 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 83 G HN 0.000 8.428 8.290 -0.134 -0.219 0.925