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 1a91_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENLNMDLLY MAAAVMMGLA AIGAAIGIGI LGGKFLEGAA RQPDLIPLLR DATA SEQUENCE TQFFIVMGLV DAIPMIAVGL GLYVMFAVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.491 4.480 0.018 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 E N 0.867 121.077 120.200 0.017 0.000 2.110 2 E HA -0.246 4.111 4.350 0.012 0.000 0.193 2 E C 1.312 177.934 176.600 0.035 0.000 0.988 2 E CA 2.943 59.353 56.400 0.017 0.000 0.804 2 E CB -0.086 29.619 29.700 0.008 0.000 0.745 2 E HN 0.378 8.746 8.360 0.014 0.000 0.458 3 N N -1.881 116.844 118.700 0.041 0.000 2.135 3 N HA -0.219 4.566 4.740 0.076 0.000 0.186 3 N C 2.300 177.852 175.510 0.070 0.000 1.027 3 N CA 2.679 55.765 53.050 0.059 0.000 0.849 3 N CB -0.594 37.921 38.487 0.046 0.000 1.002 3 N HN 0.053 8.441 8.380 0.031 0.011 0.425 4 L N -0.645 120.608 121.223 0.051 0.000 2.187 4 L HA -0.362 4.009 4.340 0.051 0.000 0.213 4 L C 1.981 178.887 176.870 0.059 0.000 1.100 4 L CA 2.707 57.576 54.840 0.049 0.000 0.765 4 L CB -0.796 41.283 42.059 0.033 0.000 0.904 4 L HN 0.015 8.375 8.230 0.039 -0.106 0.437 5 N N -0.418 118.318 118.700 0.061 0.000 2.207 5 N HA -0.220 4.550 4.740 0.050 0.000 0.182 5 N C 2.102 177.671 175.510 0.099 0.000 1.020 5 N CA 3.193 56.279 53.050 0.060 0.000 0.858 5 N CB 0.249 38.758 38.487 0.038 0.000 0.991 5 N HN -0.572 7.697 8.380 0.053 0.143 0.427 6 M N -1.349 118.342 119.600 0.150 0.000 2.229 6 M HA -0.325 4.356 4.480 0.335 0.000 0.264 6 M C 1.722 178.179 176.300 0.261 0.000 1.063 6 M CA 4.293 59.767 55.300 0.290 0.000 1.114 6 M CB -0.093 32.747 32.600 0.400 0.000 1.387 6 M HN -0.704 7.663 8.290 0.128 0.000 0.420 7 D N 0.075 120.580 120.400 0.174 0.000 2.149 7 D HA -0.180 4.555 4.640 0.158 0.000 0.201 7 D C 2.205 178.573 176.300 0.113 0.000 0.972 7 D CA 3.378 57.458 54.000 0.133 0.000 0.835 7 D CB 0.334 41.178 40.800 0.075 0.000 0.966 7 D HN -0.479 7.845 8.370 0.138 0.128 0.476 8 L N -0.020 121.257 121.223 0.090 0.000 2.005 8 L HA -0.198 4.175 4.340 0.057 0.000 0.207 8 L C 1.720 178.632 176.870 0.069 0.000 1.072 8 L CA 3.291 58.171 54.840 0.066 0.000 0.744 8 L CB -0.351 41.738 42.059 0.050 0.000 0.895 8 L HN -0.374 7.813 8.230 0.090 0.097 0.433 9 L N -4.064 117.201 121.223 0.069 0.000 2.217 9 L HA -0.408 3.954 4.340 0.036 0.000 0.211 9 L C 2.415 179.288 176.870 0.005 0.000 1.107 9 L CA 2.779 57.642 54.840 0.038 0.000 0.783 9 L CB -0.619 41.464 42.059 0.041 0.000 0.919 9 L HN -0.271 8.009 8.230 0.083 0.000 0.442 10 Y N -0.901 119.365 120.300 -0.057 0.000 2.133 10 Y HA -0.431 4.031 4.550 -0.147 0.000 0.287 10 Y C 1.997 177.864 175.900 -0.054 0.000 1.134 10 Y CA 3.759 61.782 58.100 -0.127 0.000 1.133 10 Y CB 0.067 38.399 38.460 -0.213 0.000 0.987 10 Y HN -0.599 7.764 8.280 0.138 0.000 0.502 11 M N -2.743 116.954 119.600 0.161 0.000 2.476 11 M HA -0.232 4.296 4.480 0.080 0.000 0.262 11 M C 1.697 178.037 176.300 0.067 0.000 1.079 11 M CA 1.587 56.939 55.300 0.086 0.000 1.104 11 M CB -0.680 31.949 32.600 0.049 0.000 1.409 11 M HN -0.407 7.976 8.290 0.156 0.000 0.467 12 A N 0.256 123.115 122.820 0.065 0.000 1.855 12 A HA -0.285 4.059 4.320 0.040 0.000 0.215 12 A C 1.824 179.437 177.584 0.048 0.000 1.191 12 A CA 2.850 54.915 52.037 0.048 0.000 0.613 12 A CB -1.111 17.914 19.000 0.041 0.000 0.829 12 A HN -0.219 7.944 8.150 0.074 0.031 0.442 13 A N -2.458 120.399 122.820 0.061 0.000 2.024 13 A HA -0.353 3.996 4.320 0.049 0.000 0.220 13 A C 1.226 178.845 177.584 0.059 0.000 1.164 13 A CA 2.737 54.812 52.037 0.063 0.000 0.643 13 A CB -0.556 18.497 19.000 0.088 0.000 0.806 13 A HN -0.511 7.679 8.150 0.067 0.000 0.451 14 A N -2.897 119.963 122.820 0.066 0.000 2.081 14 A HA -0.000 4.345 4.320 0.042 0.000 0.214 14 A C 1.642 179.244 177.584 0.029 0.000 1.158 14 A CA 2.348 54.413 52.037 0.047 0.000 0.724 14 A CB -0.477 18.551 19.000 0.046 0.000 0.826 14 A HN -0.413 7.620 8.150 0.077 0.163 0.463 15 V N -0.695 119.237 119.914 0.030 0.000 2.649 15 V HA -0.269 3.861 4.120 0.017 0.000 0.248 15 V C 1.856 177.962 176.094 0.020 0.000 1.054 15 V CA 3.927 66.240 62.300 0.022 0.000 1.073 15 V CB 0.039 31.875 31.823 0.022 0.000 0.699 15 V HN -0.455 7.658 8.190 0.038 0.100 0.463 16 M N 0.663 120.277 119.600 0.023 0.000 2.100 16 M HA -0.187 4.303 4.480 0.016 0.000 0.254 16 M C 1.610 177.919 176.300 0.015 0.000 1.106 16 M CA 2.773 58.085 55.300 0.019 0.000 1.127 16 M CB -0.227 32.386 32.600 0.022 0.000 1.263 16 M HN -0.352 7.852 8.290 0.029 0.103 0.427 17 M N -5.494 114.115 119.600 0.015 0.000 2.595 17 M HA 0.147 4.630 4.480 0.005 0.000 0.248 17 M C 2.713 179.017 176.300 0.006 0.000 1.119 17 M CA 2.524 57.829 55.300 0.008 0.000 1.079 17 M CB -0.938 31.663 32.600 0.002 0.000 1.472 17 M HN -0.053 8.153 8.290 0.022 0.097 0.501 18 G N 0.863 109.669 108.800 0.010 0.000 2.414 18 G HA2 -0.275 3.688 3.960 0.004 0.000 0.215 18 G HA3 -0.275 3.889 3.960 0.009 -0.198 0.215 18 G C 0.348 175.252 174.900 0.006 0.000 1.188 18 G CA 1.776 46.880 45.100 0.007 0.000 0.783 18 G HN -0.293 7.964 8.290 0.015 0.042 0.537 19 L N 1.275 122.503 121.223 0.008 0.000 1.976 19 L HA -0.256 4.088 4.340 0.008 0.000 0.209 19 L C 1.655 178.529 176.870 0.008 0.000 1.071 19 L CA 2.504 57.349 54.840 0.008 0.000 0.746 19 L CB -0.063 42.002 42.059 0.010 0.000 0.890 19 L HN -0.902 7.335 8.230 0.010 0.000 0.432 20 A N -2.960 119.864 122.820 0.007 0.000 1.874 20 A HA -0.161 4.164 4.320 0.008 0.000 0.214 20 A C 1.529 179.116 177.584 0.003 0.000 1.189 20 A CA 2.581 54.621 52.037 0.006 0.000 0.615 20 A CB -0.554 18.448 19.000 0.004 0.000 0.830 20 A HN -0.324 7.830 8.150 0.007 0.000 0.443 21 A N -1.584 121.236 122.820 0.001 0.000 2.076 21 A HA -0.282 4.036 4.320 -0.004 0.000 0.220 21 A C 1.883 179.467 177.584 0.001 0.000 1.160 21 A CA 2.776 54.812 52.037 -0.002 0.000 0.653 21 A CB -0.388 18.608 19.000 -0.006 0.000 0.801 21 A HN -0.311 7.839 8.150 0.001 0.000 0.455 22 I N -6.199 114.373 120.570 0.003 0.000 2.584 22 I HA -0.111 4.061 4.170 0.004 0.000 0.255 22 I C 1.476 177.598 176.117 0.009 0.000 1.145 22 I CA 1.978 63.281 61.300 0.005 0.000 1.462 22 I CB -0.722 37.281 38.000 0.004 0.000 1.102 22 I HN -0.830 7.362 8.210 0.004 0.020 0.433 23 G N -0.216 108.590 108.800 0.010 0.000 2.408 23 G HA2 -0.354 3.616 3.960 0.016 0.000 0.217 23 G HA3 -0.354 3.615 3.960 0.015 0.000 0.217 23 G C 0.763 175.674 174.900 0.019 0.000 1.150 23 G CA 1.619 46.728 45.100 0.015 0.000 0.776 23 G HN -0.522 7.691 8.290 0.008 0.081 0.542 24 A N 1.830 124.658 122.820 0.013 0.000 1.865 24 A HA -0.358 3.971 4.320 0.015 0.000 0.217 24 A C 1.246 178.840 177.584 0.016 0.000 1.191 24 A CA 3.128 55.172 52.037 0.011 0.000 0.623 24 A CB -0.608 18.392 19.000 0.000 0.000 0.826 24 A HN 0.248 8.403 8.150 0.009 0.000 0.444 25 A N -1.595 121.232 122.820 0.012 0.000 1.883 25 A HA -0.260 4.067 4.320 0.012 0.000 0.217 25 A C 2.314 179.911 177.584 0.021 0.000 1.186 25 A CA 2.936 54.981 52.037 0.013 0.000 0.624 25 A CB -0.538 18.466 19.000 0.008 0.000 0.822 25 A HN -0.579 7.483 8.150 0.009 0.093 0.444 26 I N -7.749 112.834 120.570 0.021 0.000 2.676 26 I HA -0.218 3.965 4.170 0.023 0.000 0.259 26 I C 1.508 177.647 176.117 0.037 0.000 1.194 26 I CA 2.426 63.741 61.300 0.025 0.000 1.473 26 I CB -0.693 37.319 38.000 0.019 0.000 1.096 26 I HN -0.152 8.069 8.210 0.018 0.000 0.443 27 G N 0.507 109.335 108.800 0.046 0.000 2.545 27 G HA2 -0.055 3.946 3.960 0.068 0.000 0.212 27 G HA3 -0.055 3.948 3.960 0.073 0.000 0.212 27 G C 0.889 175.847 174.900 0.096 0.000 1.144 27 G CA 1.230 46.373 45.100 0.070 0.000 0.813 27 G HN -0.580 7.594 8.290 0.039 0.139 0.531 28 I N 1.646 122.261 120.570 0.076 0.000 2.264 28 I HA -0.442 3.793 4.170 0.110 0.000 0.248 28 I C 1.647 177.814 176.117 0.084 0.000 1.111 28 I CA 3.550 64.899 61.300 0.081 0.000 1.382 28 I CB -0.148 37.880 38.000 0.046 0.000 1.060 28 I HN 0.051 8.294 8.210 0.054 0.000 0.418 29 G N -1.637 107.199 108.800 0.061 0.000 2.404 29 G HA2 -0.232 3.758 3.960 0.049 0.000 0.213 29 G HA3 -0.232 3.750 3.960 0.037 0.000 0.213 29 G C 0.695 175.627 174.900 0.054 0.000 1.189 29 G CA 1.665 46.795 45.100 0.050 0.000 0.796 29 G HN -0.711 7.556 8.290 0.052 0.054 0.532 30 I N 1.697 122.297 120.570 0.051 0.000 2.094 30 I HA -0.492 3.691 4.170 0.021 0.000 0.234 30 I C 1.820 177.966 176.117 0.049 0.000 1.063 30 I CA 3.489 64.811 61.300 0.036 0.000 1.328 30 I CB 0.072 38.084 38.000 0.021 0.000 1.058 30 I HN -0.081 8.051 8.210 0.054 0.110 0.400 31 L N -1.614 119.669 121.223 0.099 0.000 1.976 31 L HA -0.272 4.087 4.340 0.031 0.000 0.209 31 L C 2.170 179.229 176.870 0.315 0.000 1.071 31 L CA 4.261 59.205 54.840 0.173 0.000 0.746 31 L CB -0.655 41.565 42.059 0.268 0.000 0.890 31 L HN -0.140 8.156 8.230 0.109 0.000 0.432 32 G N -4.375 104.603 108.800 0.296 0.000 2.509 32 G HA2 -0.302 3.888 3.960 0.384 0.000 0.218 32 G HA3 -0.302 3.874 3.960 0.215 -0.086 0.218 32 G C 1.172 176.189 174.900 0.195 0.000 1.124 32 G CA 1.557 46.825 45.100 0.280 0.000 0.776 32 G HN 0.292 8.728 8.290 0.244 0.000 0.547 33 G N 0.920 109.798 108.800 0.131 0.000 2.396 33 G HA2 -0.206 3.803 3.960 0.081 0.000 0.214 33 G HA3 -0.206 3.907 3.960 0.057 -0.118 0.214 33 G C 0.835 175.778 174.900 0.071 0.000 1.166 33 G CA 1.226 46.375 45.100 0.083 0.000 0.793 33 G HN -0.589 7.632 8.290 0.118 0.140 0.533 34 K N 2.228 122.653 120.400 0.041 0.000 2.167 34 K HA -0.156 4.146 4.320 -0.030 0.000 0.203 34 K C 1.690 178.280 176.600 -0.017 0.000 1.052 34 K CA 1.295 57.559 56.287 -0.039 0.000 0.956 34 K CB -0.325 32.081 32.500 -0.156 0.000 0.735 34 K HN -0.539 7.738 8.250 0.044 0.000 0.451 35 F N -3.594 116.336 119.950 -0.033 0.000 2.259 35 F HA -0.114 4.374 4.527 -0.065 0.000 0.298 35 F C 1.000 176.817 175.800 0.029 0.000 1.088 35 F CA 2.730 60.714 58.000 -0.027 0.000 1.358 35 F CB 0.726 39.716 39.000 -0.017 0.000 1.040 35 F HN -0.157 8.322 8.300 0.299 0.000 0.505 36 L N -1.926 119.440 121.223 0.239 0.000 2.313 36 L HA -0.144 4.289 4.340 0.154 0.000 0.214 36 L C 1.109 178.038 176.870 0.097 0.000 1.119 36 L CA 1.945 56.873 54.840 0.148 0.000 0.809 36 L CB 0.181 42.306 42.059 0.111 0.000 0.933 36 L HN -0.757 7.610 8.230 0.228 0.000 0.449 37 E N -3.431 116.814 120.200 0.075 0.000 2.502 37 E HA -0.095 4.276 4.350 0.037 0.000 0.194 37 E C 1.181 177.799 176.600 0.031 0.000 1.062 37 E CA 0.722 57.145 56.400 0.038 0.000 0.867 37 E CB -0.995 28.712 29.700 0.012 0.000 0.888 37 E HN -0.521 7.749 8.360 0.080 0.139 0.510 38 G N -2.283 106.553 108.800 0.061 0.000 2.608 38 G HA2 0.106 4.083 3.960 0.029 0.000 0.210 38 G HA3 0.106 4.119 3.960 0.089 0.000 0.210 38 G C -0.040 174.906 174.900 0.077 0.000 1.139 38 G CA 0.578 45.715 45.100 0.062 0.000 0.812 38 G HN -0.487 7.657 8.290 0.102 0.208 0.529 39 A N 0.571 123.448 122.820 0.096 0.000 2.067 39 A HA -0.066 4.303 4.320 0.081 0.000 0.217 39 A C 0.464 178.081 177.584 0.055 0.000 1.156 39 A CA 1.734 53.819 52.037 0.081 0.000 0.683 39 A CB -0.616 18.438 19.000 0.090 0.000 0.808 39 A HN -0.668 7.416 8.150 0.114 0.134 0.455 40 A N -1.678 121.170 122.820 0.047 0.000 1.872 40 A HA -0.192 4.148 4.320 0.034 0.000 0.214 40 A C 0.909 178.509 177.584 0.026 0.000 1.187 40 A CA 2.360 54.417 52.037 0.034 0.000 0.614 40 A CB -0.141 18.876 19.000 0.029 0.000 0.826 40 A HN -0.564 7.583 8.150 0.052 0.034 0.442 41 R N -3.133 117.382 120.500 0.025 0.000 2.153 41 R HA -0.115 4.234 4.340 0.016 0.000 0.218 41 R C 0.592 176.904 176.300 0.020 0.000 1.072 41 R CA 0.775 56.886 56.100 0.018 0.000 0.990 41 R CB -0.785 29.523 30.300 0.014 0.000 0.889 41 R HN 0.178 8.464 8.270 0.027 0.000 0.452 42 Q N 0.982 120.798 119.800 0.027 0.000 2.308 42 Q HA 0.271 4.624 4.340 0.023 0.000 0.207 42 Q C -1.968 174.048 176.000 0.026 0.000 1.035 42 Q CA -2.311 53.509 55.803 0.027 0.000 1.008 42 Q CB -0.123 28.637 28.738 0.037 0.000 1.168 42 Q HN -0.623 7.646 8.270 0.033 0.021 0.565 43 P HA 0.008 4.441 4.420 0.020 0.000 0.274 43 P C -1.357 175.959 177.300 0.027 0.000 1.231 43 P CA -0.471 62.642 63.100 0.022 0.000 0.790 43 P CB 0.775 32.486 31.700 0.018 0.000 0.951 44 D N 0.304 120.720 120.400 0.026 0.000 2.676 44 D HA 0.033 4.695 4.640 0.037 0.000 0.239 44 D C -0.549 175.765 176.300 0.024 0.000 1.213 44 D CA 0.985 55.003 54.000 0.029 0.000 0.835 44 D CB -0.526 40.291 40.800 0.028 0.000 1.009 44 D HN 0.154 8.537 8.370 0.022 0.000 0.479 45 L N -0.423 120.813 121.223 0.022 0.000 2.208 45 L HA -0.062 4.287 4.340 0.015 0.000 0.196 45 L C 1.262 178.142 176.870 0.017 0.000 1.130 45 L CA 2.428 57.278 54.840 0.017 0.000 0.791 45 L CB 0.003 42.070 42.059 0.014 0.000 0.969 45 L HN -0.418 7.712 8.230 0.023 0.114 0.468 46 I N -2.005 118.577 120.570 0.020 0.000 2.206 46 I HA -0.000 4.177 4.170 0.012 0.000 0.239 46 I C -0.173 175.961 176.117 0.028 0.000 1.078 46 I CA 2.994 64.306 61.300 0.019 0.000 1.367 46 I CB -3.088 34.923 38.000 0.018 0.000 1.078 46 I HN 0.103 8.326 8.210 0.021 0.000 0.413 47 P HA 0.093 4.550 4.420 0.063 0.000 0.257 47 P C 0.367 177.708 177.300 0.069 0.000 1.281 47 P CA 1.148 64.288 63.100 0.066 0.000 0.826 47 P CB -0.754 30.998 31.700 0.087 0.000 1.237 48 L N -1.472 119.780 121.223 0.048 0.000 2.179 48 L HA -0.079 4.296 4.340 0.060 0.000 0.208 48 L C 0.844 177.732 176.870 0.029 0.000 1.096 48 L CA 2.719 57.586 54.840 0.044 0.000 0.779 48 L CB 0.144 42.223 42.059 0.033 0.000 0.922 48 L HN -0.592 7.594 8.230 0.038 0.066 0.443 49 L N -3.241 117.992 121.223 0.017 0.000 2.179 49 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 49 L C 1.413 178.273 176.870 -0.016 0.000 1.096 49 L CA 2.903 57.743 54.840 -0.000 0.000 0.779 49 L CB -0.479 41.578 42.059 -0.003 0.000 0.922 49 L HN -0.503 7.621 8.230 0.020 0.118 0.443 50 R N -2.252 118.243 120.500 -0.009 0.000 2.115 50 R HA -0.195 4.082 4.340 -0.105 0.000 0.226 50 R C 1.955 178.224 176.300 -0.052 0.000 1.100 50 R CA 2.372 58.448 56.100 -0.040 0.000 0.980 50 R CB -1.381 28.936 30.300 0.029 0.000 0.875 50 R HN -0.608 7.671 8.270 0.015 0.000 0.445 51 T N 1.626 116.199 114.554 0.033 0.000 2.929 51 T HA -0.322 4.133 4.350 0.176 0.000 0.271 51 T C 1.484 176.196 174.700 0.021 0.000 1.085 51 T CA 4.292 66.445 62.100 0.088 0.000 1.125 51 T CB -0.717 68.224 68.868 0.120 0.000 0.874 51 T HN -0.542 7.649 8.240 0.049 0.079 0.494 52 Q N 1.081 120.859 119.800 -0.037 0.000 1.993 52 Q HA -0.322 3.987 4.340 -0.052 0.000 0.202 52 Q C 2.011 177.904 176.000 -0.179 0.000 0.984 52 Q CA 3.281 59.040 55.803 -0.073 0.000 0.837 52 Q CB -0.687 28.018 28.738 -0.054 0.000 0.902 52 Q HN -0.746 7.367 8.270 -0.026 0.141 0.423 53 F N 0.531 120.207 119.950 -0.457 0.000 2.141 53 F HA -0.426 3.827 4.527 -0.457 0.000 0.300 53 F C 1.957 177.234 175.800 -0.871 0.000 1.079 53 F CA 3.606 61.177 58.000 -0.716 0.000 1.264 53 F CB 0.017 38.389 39.000 -1.046 0.000 1.011 53 F HN -0.744 7.477 8.300 -0.132 0.000 0.487 54 F N -3.719 116.184 119.950 -0.078 0.000 2.234 54 F HA -0.279 4.208 4.527 -0.065 0.000 0.296 54 F C 2.021 177.786 175.800 -0.059 0.000 1.089 54 F CA 3.484 61.434 58.000 -0.084 0.000 1.343 54 F CB -0.527 38.395 39.000 -0.131 0.000 1.040 54 F HN -0.683 7.127 8.300 -0.600 0.130 0.498 55 I N -3.648 116.936 120.570 0.023 0.000 2.617 55 I HA -0.326 3.876 4.170 0.054 0.000 0.256 55 I C 1.160 177.236 176.117 -0.069 0.000 1.167 55 I CA 2.936 64.242 61.300 0.009 0.000 1.469 55 I CB -0.494 37.515 38.000 0.015 0.000 1.098 55 I HN -0.670 7.534 8.210 -0.010 0.000 0.436 56 V N 1.626 121.438 119.914 -0.170 0.000 2.453 56 V HA -0.454 3.565 4.120 -0.169 0.000 0.247 56 V C 1.515 177.436 176.094 -0.289 0.000 1.048 56 V CA 4.276 66.430 62.300 -0.243 0.000 1.049 56 V CB -0.385 31.234 31.823 -0.340 0.000 0.672 56 V HN -0.056 7.983 8.190 -0.205 0.027 0.457 57 M N -0.300 119.087 119.600 -0.355 0.000 2.195 57 M HA -0.371 3.918 4.480 -0.319 0.000 0.260 57 M C 1.923 178.168 176.300 -0.093 0.000 1.066 57 M CA 3.672 58.825 55.300 -0.243 0.000 1.089 57 M CB -0.350 32.186 32.600 -0.106 0.000 1.377 57 M HN -0.067 7.854 8.290 -0.434 0.108 0.411 58 G N -2.095 106.674 108.800 -0.051 0.000 2.396 58 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.214 58 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.214 58 G C 0.676 175.553 174.900 -0.039 0.000 1.166 58 G CA 1.443 46.532 45.100 -0.019 0.000 0.793 58 G HN -0.637 7.499 8.290 -0.053 0.122 0.533 59 L N 0.953 122.138 121.223 -0.064 0.000 2.141 59 L HA -0.245 4.070 4.340 -0.042 0.000 0.209 59 L C 2.093 178.925 176.870 -0.063 0.000 1.094 59 L CA 2.456 57.259 54.840 -0.060 0.000 0.763 59 L CB 0.048 42.063 42.059 -0.072 0.000 0.908 59 L HN -0.561 7.531 8.230 -0.083 0.088 0.437 60 V N -4.740 115.122 119.914 -0.086 0.000 2.871 60 V HA -0.289 3.790 4.120 -0.068 0.000 0.256 60 V C 0.568 176.631 176.094 -0.051 0.000 1.082 60 V CA 3.232 65.485 62.300 -0.078 0.000 1.105 60 V CB -0.843 30.915 31.823 -0.109 0.000 0.713 60 V HN -0.284 7.809 8.190 -0.108 0.032 0.473 61 D N 1.242 121.617 120.400 -0.041 0.000 2.144 61 D HA -0.248 4.381 4.640 -0.017 0.000 0.200 61 D C 0.708 176.999 176.300 -0.015 0.000 0.978 61 D CA 2.836 56.824 54.000 -0.020 0.000 0.833 61 D CB 0.184 40.979 40.800 -0.008 0.000 0.961 61 D HN -0.596 7.617 8.370 -0.051 0.127 0.470 62 A N -3.781 119.028 122.820 -0.018 0.000 2.030 62 A HA -0.104 4.210 4.320 -0.009 0.000 0.215 62 A C 1.153 178.728 177.584 -0.016 0.000 1.164 62 A CA 1.817 53.846 52.037 -0.014 0.000 0.697 62 A CB 0.499 19.490 19.000 -0.015 0.000 0.827 62 A HN -0.787 7.348 8.150 -0.025 0.000 0.457 63 I N -0.387 120.170 120.570 -0.022 0.000 2.145 63 I HA -0.292 3.865 4.170 -0.021 0.000 0.244 63 I C -1.252 174.857 176.117 -0.015 0.000 1.075 63 I CA 4.261 65.548 61.300 -0.022 0.000 1.332 63 I CB -2.406 35.575 38.000 -0.031 0.000 1.033 63 I HN -0.536 7.656 8.210 -0.029 0.000 0.410 64 P HA 0.117 4.533 4.420 -0.006 0.000 0.251 64 P C 0.432 177.732 177.300 -0.001 0.000 1.223 64 P CA 1.813 64.909 63.100 -0.006 0.000 0.796 64 P CB -0.367 31.330 31.700 -0.006 0.000 1.068 65 M N -1.969 117.630 119.600 -0.001 0.000 2.534 65 M HA -0.001 4.484 4.480 0.008 0.000 0.263 65 M C 1.440 177.742 176.300 0.004 0.000 1.152 65 M CA 2.103 57.405 55.300 0.003 0.000 1.145 65 M CB 0.794 33.396 32.600 0.003 0.000 1.333 65 M HN -0.690 7.538 8.290 -0.005 0.059 0.477 66 I N 0.739 121.308 120.570 -0.003 0.000 2.584 66 I HA -0.141 4.026 4.170 -0.007 0.000 0.255 66 I C 1.152 177.268 176.117 -0.002 0.000 1.145 66 I CA 0.343 61.639 61.300 -0.007 0.000 1.462 66 I CB -0.412 37.579 38.000 -0.016 0.000 1.102 66 I HN -0.189 7.918 8.210 -0.006 0.099 0.433 67 A N -0.697 122.124 122.820 0.000 0.000 2.021 67 A HA -0.194 4.130 4.320 0.006 0.000 0.216 67 A C 1.666 179.259 177.584 0.014 0.000 1.163 67 A CA 2.865 54.905 52.037 0.005 0.000 0.676 67 A CB -0.443 18.557 19.000 0.001 0.000 0.818 67 A HN -0.364 7.785 8.150 -0.003 0.000 0.453 68 V N -1.981 117.942 119.914 0.014 0.000 2.788 68 V HA -0.212 3.921 4.120 0.021 0.000 0.251 68 V C 1.587 177.700 176.094 0.032 0.000 1.068 68 V CA 2.910 65.222 62.300 0.021 0.000 1.090 68 V CB -0.045 31.788 31.823 0.016 0.000 0.710 68 V HN -0.713 7.394 8.190 0.010 0.089 0.467 69 G N -1.281 107.537 108.800 0.031 0.000 2.572 69 G HA2 -0.134 3.860 3.960 0.056 0.000 0.216 69 G HA3 -0.134 3.897 3.960 0.032 -0.052 0.216 69 G C 0.926 175.871 174.900 0.074 0.000 1.133 69 G CA 1.764 46.892 45.100 0.047 0.000 0.791 69 G HN -0.314 7.794 8.290 0.020 0.194 0.538 70 L N 1.045 122.302 121.223 0.057 0.000 2.131 70 L HA -0.158 4.243 4.340 0.101 0.000 0.206 70 L C 1.455 178.385 176.870 0.099 0.000 1.087 70 L CA 1.705 56.592 54.840 0.077 0.000 0.767 70 L CB -0.037 42.044 42.059 0.037 0.000 0.917 70 L HN -0.481 7.635 8.230 0.035 0.135 0.441 71 G N -1.735 107.103 108.800 0.064 0.000 2.430 71 G HA2 -0.211 3.776 3.960 0.045 0.000 0.216 71 G HA3 -0.211 3.770 3.960 0.034 0.000 0.216 71 G C 1.180 176.111 174.900 0.052 0.000 1.146 71 G CA 1.821 46.950 45.100 0.048 0.000 0.793 71 G HN -0.562 7.653 8.290 0.050 0.106 0.537 72 L N 0.367 121.630 121.223 0.066 0.000 2.240 72 L HA -0.173 4.188 4.340 0.036 0.000 0.211 72 L C 1.188 178.102 176.870 0.075 0.000 1.106 72 L CA 2.025 56.899 54.840 0.057 0.000 0.793 72 L CB -0.004 42.087 42.059 0.053 0.000 0.927 72 L HN -0.289 7.968 8.230 0.070 0.015 0.446 73 Y N -0.523 119.777 120.300 0.000 0.000 2.314 73 Y HA -0.343 4.213 4.550 0.009 0.000 0.294 73 Y C 1.565 177.514 175.900 0.081 0.000 1.119 73 Y CA 3.494 61.614 58.100 0.033 0.000 1.179 73 Y CB 0.286 38.752 38.460 0.011 0.000 1.025 73 Y HN -0.660 7.637 8.280 0.221 0.116 0.541 74 V N -0.477 119.498 119.914 0.102 0.000 2.548 74 V HA -0.480 3.636 4.120 -0.006 0.000 0.249 74 V C 1.355 177.406 176.094 -0.071 0.000 1.055 74 V CA 3.823 66.129 62.300 0.010 0.000 1.065 74 V CB -0.124 31.721 31.823 0.037 0.000 0.681 74 V HN -0.199 8.080 8.190 0.148 0.000 0.462 75 M N -0.183 119.392 119.600 -0.043 0.000 2.349 75 M HA -0.293 4.148 4.480 -0.065 0.000 0.266 75 M C 1.454 177.696 176.300 -0.098 0.000 1.076 75 M CA 3.066 58.333 55.300 -0.056 0.000 1.126 75 M CB -0.035 32.555 32.600 -0.016 0.000 1.392 75 M HN -0.722 7.462 8.290 0.000 0.106 0.440 76 F N 0.954 120.750 119.950 -0.258 0.000 2.186 76 F HA -0.224 4.152 4.527 -0.252 0.000 0.299 76 F C 0.625 176.238 175.800 -0.313 0.000 1.090 76 F CA 2.459 60.248 58.000 -0.353 0.000 1.307 76 F CB -0.197 38.405 39.000 -0.665 0.000 1.019 76 F HN -0.514 7.648 8.300 -0.036 0.117 0.489 77 A N -2.142 120.212 122.820 -0.777 0.000 2.066 77 A HA -0.224 3.464 4.320 -1.053 0.000 0.218 77 A C 0.809 178.139 177.584 -0.423 0.000 1.157 77 A CA 2.003 53.615 52.037 -0.708 0.000 0.670 77 A CB -0.548 18.214 19.000 -0.396 0.000 0.804 77 A HN -0.291 7.448 8.150 -0.477 0.125 0.453 78 V N -0.614 119.125 119.914 -0.293 0.000 2.379 78 V HA -0.145 3.876 4.120 -0.165 0.000 0.243 78 V C 0.757 176.744 176.094 -0.178 0.000 1.035 78 V CA 1.567 63.757 62.300 -0.184 0.000 1.035 78 V CB 0.270 32.022 31.823 -0.118 0.000 0.673 78 V HN -0.768 7.107 8.190 -0.277 0.148 0.457 79 A N 0.000 122.708 122.820 -0.186 0.000 2.254 79 A HA 0.000 4.269 4.320 -0.085 0.000 0.244 79 A CA 0.000 51.964 52.037 -0.122 0.000 0.836 79 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 79 A HN 0.000 8.026 8.150 -0.206 0.000 0.486