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 1n0q_1_B DATA FIRST_RESID 1 DATA SEQUENCE NGRTPLHLAA RNGHLEVVKL LLEAGADVNA KDKNGRTPLH LAARNGHLEV DATA SEQUENCE VKLLLEAGAD VNAKDKNGRT PLHLAARNGH LEVVKLLLEA GAY 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.484 175.510 -0.043 0.000 1.280 1 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 1 N CB 0.000 38.493 38.487 0.010 0.000 1.341 2 G N -0.018 108.757 108.800 -0.042 0.000 2.594 2 G HA2 0.282 4.240 3.960 -0.002 0.000 0.243 2 G HA3 0.282 4.240 3.960 -0.002 0.000 0.243 2 G C 0.019 174.847 174.900 -0.119 0.000 1.229 2 G CA -0.256 44.801 45.100 -0.071 0.000 0.843 2 G HN 0.414 8.704 8.290 -0.000 0.000 0.578 3 R N -0.266 120.115 120.500 -0.197 0.000 2.638 3 R HA 0.136 4.475 4.340 -0.002 0.000 0.268 3 R C 1.079 177.362 176.300 -0.029 0.000 1.006 3 R CA 0.712 56.620 56.100 -0.320 0.000 1.088 3 R CB 0.148 30.293 30.300 -0.258 0.000 0.950 3 R HN 0.700 8.970 8.270 -0.000 0.000 0.419 4 T N -0.241 114.448 114.554 0.224 0.000 2.912 4 T HA 0.248 4.597 4.350 -0.002 0.000 0.280 4 T C -1.848 172.949 174.700 0.162 0.000 0.989 4 T CA -1.948 60.275 62.100 0.205 0.000 0.995 4 T CB 1.512 70.519 68.868 0.232 0.000 1.077 4 T HN 0.230 8.470 8.240 -0.000 0.000 0.531 5 P HA -0.059 4.361 4.420 -0.000 0.000 0.216 5 P C 1.652 178.997 177.300 0.074 0.000 1.150 5 P CA 0.378 63.521 63.100 0.072 0.000 0.837 5 P CB -0.059 31.667 31.700 0.044 0.000 0.786 6 L N -1.160 120.095 121.223 0.053 0.000 2.083 6 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 6 L C 2.322 179.195 176.870 0.005 0.000 1.083 6 L CA 1.953 56.796 54.840 0.004 0.000 0.752 6 L CB -1.362 40.666 42.059 -0.051 0.000 0.899 6 L HN 0.094 8.324 8.230 -0.000 0.000 0.433 7 H N -0.419 118.665 119.070 0.023 0.000 2.319 7 H HA -0.175 4.380 4.556 -0.003 0.000 0.297 7 H C 2.257 177.602 175.328 0.028 0.000 1.097 7 H CA 2.286 58.350 56.048 0.026 0.000 1.285 7 H CB -0.197 29.579 29.762 0.024 0.000 1.368 7 H HN 0.382 8.662 8.280 -0.000 0.000 0.495 8 L N -0.020 121.302 121.223 0.165 0.000 2.072 8 L HA -0.086 4.252 4.340 -0.002 0.000 0.205 8 L C 3.007 179.931 176.870 0.089 0.000 1.079 8 L CA 0.813 55.719 54.840 0.109 0.000 0.752 8 L CB -0.520 41.595 42.059 0.093 0.000 0.906 8 L HN 0.191 8.421 8.230 -0.000 0.000 0.436 9 A N 0.261 123.136 122.820 0.092 0.000 1.902 9 A HA -0.155 4.163 4.320 -0.002 0.000 0.217 9 A C 2.536 180.120 177.584 0.001 0.000 1.181 9 A CA 1.782 53.878 52.037 0.098 0.000 0.623 9 A CB -0.661 18.393 19.000 0.090 0.000 0.818 9 A HN 0.395 8.545 8.150 -0.000 0.000 0.443 10 A N -0.477 122.347 122.820 0.007 0.000 1.873 10 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 10 A C 2.283 179.886 177.584 0.032 0.000 1.186 10 A CA 1.598 53.631 52.037 -0.006 0.000 0.616 10 A CB -0.542 18.456 19.000 -0.004 0.000 0.823 10 A HN 0.436 8.586 8.150 -0.000 0.000 0.442 11 R N 0.598 121.135 120.500 0.062 0.000 2.091 11 R HA -0.130 4.209 4.340 -0.002 0.000 0.238 11 R C 0.976 177.329 176.300 0.089 0.000 1.136 11 R CA 2.094 58.254 56.100 0.100 0.000 0.959 11 R CB -0.659 29.692 30.300 0.085 0.000 0.856 11 R HN 0.730 9.000 8.270 -0.000 0.000 0.437 12 N N -0.881 117.759 118.700 -0.101 0.000 2.336 12 N HA 0.060 4.799 4.740 -0.002 0.000 0.189 12 N C 0.425 175.476 175.510 -0.765 0.000 1.113 12 N CA 0.369 53.227 53.050 -0.320 0.000 0.858 12 N CB 0.501 38.761 38.487 -0.378 0.000 0.970 12 N HN 0.437 8.817 8.380 -0.000 0.000 0.471 13 G N 1.312 109.629 108.800 -0.806 0.000 2.160 13 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.251 13 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.251 13 G C -0.473 174.122 174.900 -0.509 0.000 1.008 13 G CA -0.144 44.334 45.100 -1.038 0.000 0.724 13 G HN 0.612 8.902 8.290 -0.000 0.000 0.514 14 H N -0.306 118.645 119.070 -0.198 0.000 3.014 14 H HA 0.382 4.938 4.556 -0.001 0.000 0.266 14 H C 1.629 176.902 175.328 -0.090 0.000 1.455 14 H CA -0.516 55.462 56.048 -0.117 0.000 1.402 14 H CB 0.896 30.612 29.762 -0.076 0.000 1.626 14 H HN 0.202 8.482 8.280 -0.000 0.000 0.520 15 L N 1.956 123.186 121.223 0.012 0.000 2.017 15 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 15 L C 1.939 178.811 176.870 0.003 0.000 1.073 15 L CA 1.772 56.606 54.840 -0.011 0.000 0.745 15 L CB -0.052 41.994 42.059 -0.022 0.000 0.894 15 L HN 0.547 8.777 8.230 -0.000 0.000 0.432 16 E N -0.626 119.579 120.200 0.008 0.000 2.106 16 E HA -0.144 4.205 4.350 -0.002 0.000 0.192 16 E C 2.348 178.947 176.600 -0.001 0.000 0.984 16 E CA 1.400 57.799 56.400 -0.001 0.000 0.806 16 E CB -0.542 29.154 29.700 -0.008 0.000 0.750 16 E HN 0.427 8.787 8.360 -0.000 0.000 0.458 17 V N 1.092 121.011 119.914 0.008 0.000 2.343 17 V HA -0.209 3.910 4.120 -0.002 0.000 0.247 17 V C 2.578 178.678 176.094 0.011 0.000 1.051 17 V CA 1.222 63.526 62.300 0.006 0.000 1.036 17 V CB -0.514 31.316 31.823 0.012 0.000 0.654 17 V HN 0.058 8.248 8.190 -0.000 0.000 0.451 18 V N -0.144 119.780 119.914 0.016 0.000 2.287 18 V HA -0.321 3.798 4.120 -0.002 0.000 0.248 18 V C 2.468 178.557 176.094 -0.008 0.000 1.053 18 V CA 2.199 64.499 62.300 0.000 0.000 1.027 18 V CB -0.723 31.094 31.823 -0.010 0.000 0.646 18 V HN 0.556 8.746 8.190 -0.000 0.000 0.447 19 K N -0.559 119.836 120.400 -0.008 0.000 2.032 19 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 19 K C 2.118 178.712 176.600 -0.009 0.000 1.048 19 K CA 1.631 57.911 56.287 -0.010 0.000 0.927 19 K CB -0.484 32.011 32.500 -0.009 0.000 0.712 19 K HN 0.238 8.488 8.250 -0.000 0.000 0.441 20 L N 1.531 122.749 121.223 -0.008 0.000 2.042 20 L HA -0.157 4.182 4.340 -0.002 0.000 0.210 20 L C 2.000 178.866 176.870 -0.007 0.000 1.076 20 L CA 1.513 56.348 54.840 -0.008 0.000 0.749 20 L CB -0.378 41.676 42.059 -0.009 0.000 0.893 20 L HN 0.156 8.386 8.230 -0.000 0.000 0.432 21 L N -1.618 119.601 121.223 -0.006 0.000 2.046 21 L HA -0.238 4.100 4.340 -0.002 0.000 0.208 21 L C 2.457 179.322 176.870 -0.009 0.000 1.077 21 L CA 1.111 55.948 54.840 -0.005 0.000 0.747 21 L CB -0.496 41.562 42.059 -0.002 0.000 0.896 21 L HN 0.280 8.510 8.230 -0.000 0.000 0.432 22 L N -0.563 120.652 121.223 -0.013 0.000 2.046 22 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 22 L C 2.496 179.359 176.870 -0.012 0.000 1.077 22 L CA 1.311 56.142 54.840 -0.016 0.000 0.747 22 L CB -0.462 41.585 42.059 -0.019 0.000 0.896 22 L HN 0.268 8.498 8.230 -0.000 0.000 0.432 23 E N 0.041 120.235 120.200 -0.010 0.000 2.110 23 E HA -0.199 4.149 4.350 -0.002 0.000 0.193 23 E C 2.186 178.782 176.600 -0.007 0.000 0.988 23 E CA 1.076 57.471 56.400 -0.009 0.000 0.804 23 E CB -0.143 29.552 29.700 -0.008 0.000 0.745 23 E HN 0.496 8.856 8.360 -0.000 0.000 0.458 24 A N -0.002 122.814 122.820 -0.006 0.000 2.168 24 A HA 0.140 4.459 4.320 -0.002 0.000 0.215 24 A C 1.725 179.307 177.584 -0.004 0.000 1.152 24 A CA 1.110 53.145 52.037 -0.004 0.000 0.716 24 A CB -0.115 18.883 19.000 -0.003 0.000 0.794 24 A HN 0.364 8.514 8.150 -0.000 0.000 0.465 25 G N -2.505 106.292 108.800 -0.005 0.000 2.159 25 G HA2 0.227 4.185 3.960 -0.002 0.000 0.170 25 G HA3 0.227 4.185 3.960 -0.002 0.000 0.170 25 G C 0.329 175.226 174.900 -0.005 0.000 1.007 25 G CA 0.026 45.123 45.100 -0.005 0.000 0.672 25 G HN 1.463 9.753 8.290 -0.000 0.000 0.507 26 A N 0.315 123.131 122.820 -0.007 0.000 2.561 26 A HA 0.425 4.744 4.320 -0.002 0.000 0.234 26 A C 0.570 178.145 177.584 -0.014 0.000 1.055 26 A CA 0.895 52.927 52.037 -0.008 0.000 0.756 26 A CB 0.254 19.247 19.000 -0.011 0.000 0.986 26 A HN 0.620 8.770 8.150 -0.000 0.000 0.505 27 D N 2.358 122.752 120.400 -0.010 0.000 2.346 27 D HA 0.079 4.718 4.640 -0.002 0.000 0.260 27 D C 0.936 177.213 176.300 -0.037 0.000 1.252 27 D CA 0.201 54.193 54.000 -0.013 0.000 0.895 27 D CB 0.969 41.771 40.800 0.003 0.000 1.097 27 D HN 0.184 8.554 8.370 -0.000 0.000 0.489 28 V N 4.584 124.473 119.914 -0.042 0.000 2.759 28 V HA -0.107 4.012 4.120 -0.002 0.000 0.256 28 V C 0.958 177.006 176.094 -0.076 0.000 1.080 28 V CA 1.312 63.573 62.300 -0.065 0.000 1.101 28 V CB -0.297 31.496 31.823 -0.050 0.000 0.698 28 V HN 0.536 8.726 8.190 -0.000 0.000 0.477 29 N N 0.690 119.363 118.700 -0.044 0.000 2.273 29 N HA 0.299 5.037 4.740 -0.002 0.000 0.231 29 N C 0.345 175.862 175.510 0.011 0.000 1.134 29 N CA 0.577 53.613 53.050 -0.023 0.000 0.856 29 N CB 0.638 39.118 38.487 -0.011 0.000 1.068 29 N HN 0.468 8.848 8.380 -0.000 0.000 0.510 30 A N 1.108 123.932 122.820 0.006 0.000 2.540 30 A HA 0.077 4.395 4.320 -0.002 0.000 0.239 30 A C 0.457 178.171 177.584 0.216 0.000 1.061 30 A CA 0.474 52.569 52.037 0.096 0.000 0.758 30 A CB 0.377 19.451 19.000 0.123 0.000 0.991 30 A HN 0.116 8.266 8.150 -0.000 0.000 0.502 31 K N 1.484 122.004 120.400 0.200 0.000 2.182 31 K HA 0.338 4.657 4.320 -0.002 0.000 0.262 31 K C -0.584 176.063 176.600 0.077 0.000 0.957 31 K CA -0.734 55.661 56.287 0.181 0.000 0.842 31 K CB 1.334 33.886 32.500 0.088 0.000 1.099 31 K HN 0.893 9.143 8.250 -0.000 0.000 0.438 32 D N 1.246 121.609 120.400 -0.062 0.000 2.478 32 D HA 0.052 4.690 4.640 -0.002 0.000 0.274 32 D C 0.433 176.666 176.300 -0.111 0.000 1.234 32 D CA -0.256 53.602 54.000 -0.236 0.000 1.069 32 D CB 0.582 41.102 40.800 -0.466 0.000 1.113 32 D HN 0.241 8.611 8.370 -0.000 0.000 0.571 33 K N -1.136 119.199 120.400 -0.109 0.000 2.504 33 K HA 0.037 4.355 4.320 -0.002 0.000 0.195 33 K C 0.590 177.154 176.600 -0.059 0.000 1.036 33 K CA 0.352 56.599 56.287 -0.066 0.000 0.984 33 K CB -0.107 32.359 32.500 -0.056 0.000 0.788 33 K HN 0.311 8.561 8.250 -0.000 0.000 0.488 34 N N -0.043 118.612 118.700 -0.076 0.000 2.270 34 N HA 0.023 4.762 4.740 -0.002 0.000 0.198 34 N C 0.800 176.256 175.510 -0.089 0.000 1.117 34 N CA 0.687 53.693 53.050 -0.074 0.000 0.845 34 N CB 1.347 39.787 38.487 -0.079 0.000 0.980 34 N HN 0.303 8.683 8.380 -0.000 0.000 0.486 35 G N 1.236 109.991 108.800 -0.074 0.000 2.159 35 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.256 35 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.256 35 G C 0.144 174.978 174.900 -0.109 0.000 0.977 35 G CA -0.046 45.015 45.100 -0.064 0.000 0.652 35 G HN 0.256 8.546 8.290 -0.000 0.000 0.531 36 R N 1.279 121.697 120.500 -0.137 0.000 2.390 36 R HA 0.591 4.929 4.340 -0.002 0.000 0.291 36 R C 1.202 177.659 176.300 0.261 0.000 1.070 36 R CA 0.574 56.576 56.100 -0.164 0.000 1.014 36 R CB 0.775 31.003 30.300 -0.121 0.000 1.007 36 R HN 0.409 8.679 8.270 -0.000 0.000 0.466 37 T N -0.255 114.584 114.554 0.475 0.000 2.862 37 T HA 0.313 4.662 4.350 -0.002 0.000 0.276 37 T C -1.756 173.007 174.700 0.106 0.000 0.974 37 T CA -1.908 60.352 62.100 0.267 0.000 0.966 37 T CB 1.266 70.215 68.868 0.135 0.000 1.072 37 T HN 0.245 8.485 8.240 -0.000 0.000 0.538 38 P HA -0.070 4.350 4.420 -0.000 0.000 0.216 38 P C 1.666 178.946 177.300 -0.033 0.000 1.150 38 P CA 0.399 63.386 63.100 -0.187 0.000 0.843 38 P CB -0.068 31.463 31.700 -0.281 0.000 0.787 39 L N -1.137 120.052 121.223 -0.056 0.000 2.046 39 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 39 L C 2.321 179.163 176.870 -0.048 0.000 1.077 39 L CA 1.973 56.769 54.840 -0.073 0.000 0.747 39 L CB -1.406 40.571 42.059 -0.137 0.000 0.896 39 L HN 0.096 8.326 8.230 -0.000 0.000 0.432 40 H N -0.365 118.693 119.070 -0.020 0.000 2.319 40 H HA -0.173 4.381 4.556 -0.003 0.000 0.297 40 H C 2.246 177.582 175.328 0.012 0.000 1.097 40 H CA 2.292 58.337 56.048 -0.006 0.000 1.285 40 H CB -0.212 29.558 29.762 0.014 0.000 1.368 40 H HN 0.386 8.666 8.280 -0.000 0.000 0.495 41 L N -0.098 121.229 121.223 0.174 0.000 2.072 41 L HA -0.067 4.271 4.340 -0.002 0.000 0.205 41 L C 2.984 179.898 176.870 0.073 0.000 1.079 41 L CA 0.803 55.715 54.840 0.120 0.000 0.752 41 L CB -0.530 41.614 42.059 0.141 0.000 0.906 41 L HN 0.183 8.413 8.230 -0.000 0.000 0.436 42 A N 0.317 123.176 122.820 0.064 0.000 1.902 42 A HA -0.117 4.201 4.320 -0.002 0.000 0.217 42 A C 2.543 180.104 177.584 -0.039 0.000 1.181 42 A CA 1.681 53.754 52.037 0.060 0.000 0.623 42 A CB -0.599 18.432 19.000 0.052 0.000 0.818 42 A HN 0.384 8.534 8.150 -0.000 0.000 0.443 43 A N -0.281 122.522 122.820 -0.028 0.000 1.898 43 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 43 A C 2.230 179.807 177.584 -0.013 0.000 1.181 43 A CA 1.674 53.686 52.037 -0.041 0.000 0.620 43 A CB -0.492 18.488 19.000 -0.033 0.000 0.819 43 A HN 0.544 8.694 8.150 -0.000 0.000 0.442 44 R N -0.360 120.159 120.500 0.032 0.000 2.105 44 R HA -0.138 4.200 4.340 -0.002 0.000 0.239 44 R C 0.887 177.228 176.300 0.069 0.000 1.135 44 R CA 1.790 57.943 56.100 0.087 0.000 0.967 44 R CB -0.185 30.161 30.300 0.077 0.000 0.861 44 R HN 0.456 8.726 8.270 -0.000 0.000 0.442 45 N N -0.764 117.848 118.700 -0.147 0.000 2.336 45 N HA 0.088 4.826 4.740 -0.002 0.000 0.189 45 N C 0.353 175.328 175.510 -0.892 0.000 1.113 45 N CA 0.974 53.799 53.050 -0.374 0.000 0.858 45 N CB 1.142 39.403 38.487 -0.378 0.000 0.970 45 N HN 0.452 8.832 8.380 -0.000 0.000 0.471 46 G N 0.676 108.883 108.800 -0.989 0.000 2.147 46 G HA2 -0.247 3.711 3.960 -0.002 0.000 0.244 46 G HA3 -0.247 3.711 3.960 -0.002 0.000 0.244 46 G C -0.503 174.068 174.900 -0.548 0.000 1.005 46 G CA -0.207 44.199 45.100 -1.158 0.000 0.713 46 G HN 0.443 8.733 8.290 -0.000 0.000 0.515 47 H N 0.026 118.956 119.070 -0.235 0.000 2.982 47 H HA 0.318 4.873 4.556 -0.001 0.000 0.261 47 H C 1.603 176.867 175.328 -0.107 0.000 1.603 47 H CA -0.067 55.895 56.048 -0.143 0.000 1.398 47 H CB 0.688 30.380 29.762 -0.117 0.000 1.693 47 H HN 0.272 8.552 8.280 -0.000 0.000 0.535 48 L N 2.004 123.229 121.223 0.002 0.000 2.046 48 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 48 L C 1.970 178.840 176.870 -0.000 0.000 1.077 48 L CA 1.737 56.570 54.840 -0.012 0.000 0.747 48 L CB 0.079 42.130 42.059 -0.014 0.000 0.896 48 L HN 0.348 8.578 8.230 -0.000 0.000 0.432 49 E N -0.637 119.567 120.200 0.007 0.000 2.106 49 E HA -0.142 4.206 4.350 -0.002 0.000 0.192 49 E C 2.349 178.945 176.600 -0.007 0.000 0.984 49 E CA 1.395 57.793 56.400 -0.003 0.000 0.806 49 E CB -0.533 29.163 29.700 -0.005 0.000 0.750 49 E HN 0.426 8.786 8.360 -0.000 0.000 0.458 50 V N 1.103 121.017 119.914 -0.001 0.000 2.343 50 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 50 V C 2.582 178.669 176.094 -0.011 0.000 1.051 50 V CA 1.223 63.517 62.300 -0.009 0.000 1.036 50 V CB -0.538 31.282 31.823 -0.006 0.000 0.654 50 V HN 0.057 8.247 8.190 -0.000 0.000 0.451 51 V N -0.150 119.760 119.914 -0.007 0.000 2.282 51 V HA -0.338 3.781 4.120 -0.002 0.000 0.249 51 V C 2.464 178.541 176.094 -0.029 0.000 1.057 51 V CA 2.268 64.552 62.300 -0.026 0.000 1.032 51 V CB -0.734 31.071 31.823 -0.031 0.000 0.645 51 V HN 0.547 8.737 8.190 -0.000 0.000 0.447 52 K N -0.592 119.795 120.400 -0.022 0.000 2.063 52 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 52 K C 2.104 178.690 176.600 -0.023 0.000 1.048 52 K CA 1.607 57.882 56.287 -0.021 0.000 0.928 52 K CB -0.413 32.078 32.500 -0.015 0.000 0.713 52 K HN 0.285 8.535 8.250 -0.000 0.000 0.442 53 L N 1.419 122.629 121.223 -0.022 0.000 2.056 53 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 53 L C 1.872 178.725 176.870 -0.028 0.000 1.078 53 L CA 1.453 56.279 54.840 -0.022 0.000 0.749 53 L CB -0.293 41.753 42.059 -0.020 0.000 0.901 53 L HN 0.127 8.357 8.230 -0.000 0.000 0.433 54 L N -1.374 119.828 121.223 -0.034 0.000 2.083 54 L HA -0.232 4.107 4.340 -0.002 0.000 0.209 54 L C 2.488 179.330 176.870 -0.045 0.000 1.083 54 L CA 1.166 55.980 54.840 -0.044 0.000 0.752 54 L CB -0.534 41.493 42.059 -0.053 0.000 0.899 54 L HN 0.296 8.526 8.230 -0.000 0.000 0.433 55 L N -0.420 120.776 121.223 -0.044 0.000 2.046 55 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 55 L C 2.657 179.507 176.870 -0.033 0.000 1.077 55 L CA 1.341 56.155 54.840 -0.043 0.000 0.747 55 L CB -0.497 41.537 42.059 -0.042 0.000 0.896 55 L HN 0.334 8.564 8.230 -0.000 0.000 0.432 56 E N 0.547 120.730 120.200 -0.028 0.000 2.153 56 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 56 E C 1.800 178.387 176.600 -0.022 0.000 0.988 56 E CA 1.141 57.528 56.400 -0.022 0.000 0.811 56 E CB 0.055 29.744 29.700 -0.018 0.000 0.746 56 E HN 0.467 8.826 8.360 -0.000 0.000 0.466 57 A N -0.257 122.547 122.820 -0.026 0.000 2.302 57 A HA 0.326 4.645 4.320 -0.002 0.000 0.219 57 A C 1.349 178.916 177.584 -0.028 0.000 1.243 57 A CA 0.735 52.757 52.037 -0.025 0.000 0.856 57 A CB -0.082 18.902 19.000 -0.027 0.000 0.893 57 A HN 0.425 8.575 8.150 -0.000 0.000 0.491 58 G N -1.915 106.867 108.800 -0.030 0.000 2.138 58 G HA2 0.155 4.114 3.960 -0.002 0.000 0.193 58 G HA3 0.155 4.114 3.960 -0.002 0.000 0.193 58 G C 0.386 175.263 174.900 -0.038 0.000 0.998 58 G CA 0.044 45.126 45.100 -0.029 0.000 0.668 58 G HN 1.534 9.824 8.290 -0.000 0.000 0.516 59 A N 0.119 122.910 122.820 -0.049 0.000 2.498 59 A HA 0.457 4.776 4.320 -0.002 0.000 0.239 59 A C 0.486 178.029 177.584 -0.069 0.000 1.068 59 A CA 0.557 52.556 52.037 -0.064 0.000 0.766 59 A CB 0.345 19.297 19.000 -0.079 0.000 1.003 59 A HN 0.361 8.511 8.150 -0.000 0.000 0.497 60 D N 2.480 122.836 120.400 -0.074 0.000 2.338 60 D HA 0.080 4.719 4.640 -0.002 0.000 0.255 60 D C 1.147 177.362 176.300 -0.142 0.000 1.237 60 D CA 0.047 53.995 54.000 -0.087 0.000 0.883 60 D CB 1.261 42.021 40.800 -0.066 0.000 1.087 60 D HN 0.205 8.575 8.370 -0.000 0.000 0.485 61 V N 4.761 124.590 119.914 -0.143 0.000 2.688 61 V HA -0.179 3.939 4.120 -0.002 0.000 0.256 61 V C 0.982 176.902 176.094 -0.290 0.000 1.084 61 V CA 1.455 63.641 62.300 -0.191 0.000 1.103 61 V CB -0.223 31.514 31.823 -0.142 0.000 0.688 61 V HN 0.493 8.683 8.190 -0.000 0.000 0.480 62 N N 0.377 118.899 118.700 -0.296 0.000 2.275 62 N HA 0.317 5.056 4.740 -0.002 0.000 0.236 62 N C 0.236 175.574 175.510 -0.286 0.000 1.154 62 N CA 0.565 53.351 53.050 -0.440 0.000 0.866 62 N CB 0.663 38.789 38.487 -0.601 0.000 1.093 62 N HN 0.456 8.836 8.380 -0.000 0.000 0.515 63 A N 1.016 123.706 122.820 -0.215 0.000 2.531 63 A HA 0.120 4.439 4.320 -0.002 0.000 0.236 63 A C 0.366 177.974 177.584 0.041 0.000 1.062 63 A CA 0.477 52.472 52.037 -0.069 0.000 0.760 63 A CB 0.309 19.287 19.000 -0.038 0.000 0.995 63 A HN 0.146 8.296 8.150 -0.000 0.000 0.501 64 K N 1.504 121.979 120.400 0.124 0.000 2.244 64 K HA 0.366 4.685 4.320 -0.002 0.000 0.260 64 K C -0.573 176.094 176.600 0.112 0.000 0.951 64 K CA -0.750 55.622 56.287 0.143 0.000 0.826 64 K CB 1.426 33.981 32.500 0.092 0.000 1.108 64 K HN 0.870 9.120 8.250 -0.000 0.000 0.433 65 D N 1.342 121.747 120.400 0.008 0.000 2.440 65 D HA 0.048 4.686 4.640 -0.002 0.000 0.269 65 D C 0.437 176.711 176.300 -0.043 0.000 1.249 65 D CA -0.230 53.685 54.000 -0.142 0.000 1.055 65 D CB 0.592 41.169 40.800 -0.371 0.000 1.104 65 D HN 0.250 8.620 8.370 -0.000 0.000 0.561 66 K N -1.183 119.185 120.400 -0.053 0.000 2.439 66 K HA 0.022 4.341 4.320 -0.002 0.000 0.197 66 K C 0.631 177.230 176.600 -0.002 0.000 1.041 66 K CA 0.419 56.694 56.287 -0.019 0.000 0.970 66 K CB -0.108 32.377 32.500 -0.025 0.000 0.773 66 K HN 0.317 8.567 8.250 -0.000 0.000 0.479 67 N N 0.052 118.752 118.700 -0.000 0.000 2.268 67 N HA 0.021 4.760 4.740 -0.002 0.000 0.204 67 N C 0.725 176.268 175.510 0.055 0.000 1.124 67 N CA 0.650 53.714 53.050 0.023 0.000 0.838 67 N CB 1.237 39.736 38.487 0.020 0.000 0.994 67 N HN 0.293 8.673 8.380 -0.000 0.000 0.489 68 G N 1.335 110.173 108.800 0.063 0.000 2.155 68 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.257 68 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.257 68 G C 0.069 175.070 174.900 0.169 0.000 0.983 68 G CA -0.089 45.075 45.100 0.106 0.000 0.676 68 G HN 0.269 8.559 8.290 -0.000 0.000 0.528 69 R N 0.881 121.478 120.500 0.161 0.000 2.410 69 R HA 0.509 4.847 4.340 -0.002 0.000 0.288 69 R C 0.845 177.229 176.300 0.141 0.000 1.051 69 R CA 0.393 56.642 56.100 0.249 0.000 1.021 69 R CB 0.873 31.302 30.300 0.216 0.000 1.032 69 R HN 0.449 8.719 8.270 -0.000 0.000 0.481 70 T N -1.014 113.385 114.554 -0.259 0.000 2.923 70 T HA 0.279 4.628 4.350 -0.002 0.000 0.281 70 T C -1.924 172.601 174.700 -0.292 0.000 0.995 70 T CA -1.999 59.885 62.100 -0.359 0.000 0.985 70 T CB 1.637 70.072 68.868 -0.721 0.000 1.114 70 T HN 0.146 8.386 8.240 -0.000 0.000 0.548 71 P HA -0.056 4.364 4.420 -0.000 0.000 0.216 71 P C 1.713 178.928 177.300 -0.141 0.000 1.150 71 P CA 0.365 63.300 63.100 -0.276 0.000 0.837 71 P CB -0.084 31.401 31.700 -0.358 0.000 0.786 72 L N -0.670 120.434 121.223 -0.199 0.000 2.012 72 L HA -0.221 4.117 4.340 -0.002 0.000 0.210 72 L C 2.209 179.133 176.870 0.089 0.000 1.073 72 L CA 2.033 56.839 54.840 -0.056 0.000 0.748 72 L CB -1.407 40.626 42.059 -0.043 0.000 0.891 72 L HN 0.122 8.352 8.230 -0.000 0.000 0.431 73 H N -1.179 117.901 119.070 0.015 0.000 2.389 73 H HA -0.097 4.457 4.556 -0.003 0.000 0.299 73 H C 2.216 177.567 175.328 0.039 0.000 1.081 73 H CA 1.238 57.306 56.048 0.034 0.000 1.345 73 H CB -0.085 29.705 29.762 0.047 0.000 1.393 73 H HN 0.341 8.621 8.280 -0.000 0.000 0.520 74 L N 0.351 121.672 121.223 0.164 0.000 2.109 74 L HA -0.096 4.242 4.340 -0.002 0.000 0.207 74 L C 2.894 179.827 176.870 0.104 0.000 1.086 74 L CA 0.670 55.585 54.840 0.124 0.000 0.760 74 L CB -0.452 41.689 42.059 0.136 0.000 0.910 74 L HN 0.323 8.553 8.230 -0.000 0.000 0.437 75 A N 0.307 123.187 122.820 0.100 0.000 1.902 75 A HA -0.135 4.183 4.320 -0.002 0.000 0.217 75 A C 2.544 180.171 177.584 0.073 0.000 1.181 75 A CA 1.688 53.803 52.037 0.130 0.000 0.623 75 A CB -0.642 18.417 19.000 0.099 0.000 0.818 75 A HN 0.380 8.530 8.150 -0.000 0.000 0.443 76 A N -0.255 122.602 122.820 0.061 0.000 1.933 76 A HA -0.161 4.157 4.320 -0.002 0.000 0.218 76 A C 2.239 179.818 177.584 -0.009 0.000 1.175 76 A CA 1.699 53.753 52.037 0.029 0.000 0.628 76 A CB -0.510 18.522 19.000 0.053 0.000 0.814 76 A HN 0.571 8.721 8.150 -0.000 0.000 0.444 77 R N 0.046 120.551 120.500 0.008 0.000 2.120 77 R HA -0.096 4.242 4.340 -0.002 0.000 0.234 77 R C 0.980 177.240 176.300 -0.067 0.000 1.123 77 R CA 1.830 57.921 56.100 -0.014 0.000 0.975 77 R CB -0.353 29.956 30.300 0.015 0.000 0.866 77 R HN 0.676 8.946 8.270 -0.000 0.000 0.446 78 N N -0.856 117.773 118.700 -0.119 0.000 2.268 78 N HA 0.089 4.828 4.740 -0.002 0.000 0.204 78 N C 0.007 175.213 175.510 -0.506 0.000 1.124 78 N CA 0.297 53.181 53.050 -0.276 0.000 0.838 78 N CB 0.956 39.289 38.487 -0.257 0.000 0.994 78 N HN 0.417 8.797 8.380 -0.000 0.000 0.489 79 G N 1.551 110.174 108.800 -0.296 0.000 2.198 79 G HA2 -0.255 3.703 3.960 -0.002 0.000 0.260 79 G HA3 -0.255 3.703 3.960 -0.002 0.000 0.260 79 G C -0.425 174.345 174.900 -0.216 0.000 1.025 79 G CA -0.151 44.818 45.100 -0.219 0.000 0.769 79 G HN 0.533 8.823 8.290 -0.000 0.000 0.507 80 H N 0.424 119.485 119.070 -0.016 0.000 2.923 80 H HA 0.308 4.864 4.556 -0.001 0.000 0.251 80 H C 1.945 177.266 175.328 -0.013 0.000 1.741 80 H CA -0.120 55.915 56.048 -0.022 0.000 1.387 80 H CB -0.081 29.658 29.762 -0.038 0.000 1.740 80 H HN 0.333 8.613 8.280 -0.000 0.000 0.544 81 L N -0.036 121.233 121.223 0.078 0.000 2.083 81 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 81 L C 2.376 179.272 176.870 0.044 0.000 1.083 81 L CA 1.141 56.008 54.840 0.045 0.000 0.752 81 L CB -0.056 42.018 42.059 0.025 0.000 0.899 81 L HN 0.451 8.681 8.230 -0.000 0.000 0.433 82 E N 0.044 120.272 120.200 0.048 0.000 2.106 82 E HA -0.160 4.188 4.350 -0.002 0.000 0.192 82 E C 2.307 178.921 176.600 0.023 0.000 0.984 82 E CA 1.088 57.505 56.400 0.029 0.000 0.806 82 E CB 0.140 29.854 29.700 0.023 0.000 0.750 82 E HN 0.275 8.635 8.360 -0.000 0.000 0.458 83 V N 0.745 120.678 119.914 0.032 0.000 2.295 83 V HA -0.249 3.869 4.120 -0.002 0.000 0.246 83 V C 2.445 178.549 176.094 0.018 0.000 1.049 83 V CA 1.289 63.598 62.300 0.015 0.000 1.024 83 V CB -0.419 31.410 31.823 0.010 0.000 0.648 83 V HN 0.132 8.322 8.190 -0.000 0.000 0.447 84 V N 0.139 120.076 119.914 0.038 0.000 2.282 84 V HA -0.367 3.751 4.120 -0.002 0.000 0.249 84 V C 2.456 178.561 176.094 0.019 0.000 1.057 84 V CA 2.636 64.954 62.300 0.030 0.000 1.032 84 V CB -0.722 31.124 31.823 0.039 0.000 0.645 84 V HN 0.608 8.798 8.190 -0.000 0.000 0.447 85 K N -0.343 120.068 120.400 0.019 0.000 2.032 85 K HA -0.235 4.083 4.320 -0.002 0.000 0.209 85 K C 2.168 178.772 176.600 0.007 0.000 1.048 85 K CA 1.944 58.239 56.287 0.014 0.000 0.927 85 K CB -0.276 32.232 32.500 0.014 0.000 0.712 85 K HN 0.341 8.591 8.250 -0.000 0.000 0.441 86 L N 1.529 122.753 121.223 0.002 0.000 2.046 86 L HA -0.118 4.220 4.340 -0.002 0.000 0.208 86 L C 1.998 178.859 176.870 -0.014 0.000 1.077 86 L CA 1.472 56.308 54.840 -0.006 0.000 0.747 86 L CB -0.354 41.699 42.059 -0.010 0.000 0.896 86 L HN 0.239 8.469 8.230 -0.000 0.000 0.432 87 L N -1.262 119.949 121.223 -0.020 0.000 2.017 87 L HA -0.258 4.080 4.340 -0.002 0.000 0.208 87 L C 2.550 179.406 176.870 -0.024 0.000 1.073 87 L CA 1.420 56.238 54.840 -0.037 0.000 0.745 87 L CB -0.670 41.359 42.059 -0.051 0.000 0.894 87 L HN 0.298 8.528 8.230 -0.000 0.000 0.432 88 L N -0.380 120.841 121.223 -0.003 0.000 2.042 88 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 88 L C 2.490 179.366 176.870 0.010 0.000 1.076 88 L CA 1.388 56.236 54.840 0.013 0.000 0.749 88 L CB -0.521 41.552 42.059 0.024 0.000 0.893 88 L HN 0.297 8.527 8.230 -0.000 0.000 0.432 89 E N -0.063 120.140 120.200 0.004 0.000 2.204 89 E HA -0.165 4.184 4.350 -0.002 0.000 0.195 89 E C 1.841 178.440 176.600 -0.001 0.000 0.990 89 E CA 0.942 57.344 56.400 0.003 0.000 0.821 89 E CB -0.101 29.599 29.700 0.001 0.000 0.750 89 E HN 0.488 8.848 8.360 -0.000 0.000 0.477 90 A N 0.107 122.921 122.820 -0.009 0.000 2.302 90 A HA 0.351 4.670 4.320 -0.002 0.000 0.219 90 A C 1.451 179.027 177.584 -0.013 0.000 1.243 90 A CA 0.568 52.595 52.037 -0.016 0.000 0.856 90 A CB -0.205 18.776 19.000 -0.032 0.000 0.893 90 A HN 0.278 8.428 8.150 -0.000 0.000 0.491 91 G N -1.630 107.172 108.800 0.004 0.000 2.132 91 G HA2 0.115 4.074 3.960 -0.002 0.000 0.228 91 G HA3 0.115 4.074 3.960 -0.002 0.000 0.228 91 G C 0.411 175.329 174.900 0.029 0.000 1.000 91 G CA 0.206 45.323 45.100 0.028 0.000 0.693 91 G HN 1.565 9.855 8.290 -0.000 0.000 0.515 92 A N -0.348 122.463 122.820 -0.014 0.000 2.445 92 A HA 0.713 5.031 4.320 -0.002 0.000 0.242 92 A C 0.171 177.785 177.584 0.050 0.000 1.075 92 A CA 0.813 52.804 52.037 -0.076 0.000 0.777 92 A CB 0.240 19.185 19.000 -0.092 0.000 1.013 92 A HN 1.831 9.981 8.150 -0.000 0.000 0.493 93 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 93 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 93 Y CA 0.000 58.134 58.100 0.057 0.000 1.940 93 Y CB 0.000 38.496 38.460 0.059 0.000 1.050 93 Y HN 0.000 8.280 8.280 -0.000 0.000 0.758