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 1fo5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MSKVKIELFT SPMCPHCPAA KRVVEEVANE MPDAVEVEYI NVMENPQKAM DATA SEQUENCE EYGIMAVPTI VINGDVEFIG APTKEALVEA IKKRL 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 0 M HA 0.000 4.482 4.480 0.003 0.000 0.227 0 M C 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 S N 0.779 116.482 115.700 0.006 0.000 2.800 1 S HA 0.170 4.646 4.470 0.010 0.000 0.266 1 S C -1.205 173.402 174.600 0.011 0.000 1.029 1 S CA 0.018 58.224 58.200 0.009 0.000 1.302 1 S CB 1.089 64.295 63.200 0.010 0.000 1.212 1 S HN -0.172 8.141 8.310 0.006 0.000 0.683 2 K N -0.566 119.839 120.400 0.009 0.000 1.857 2 K HA -0.340 3.984 4.320 0.007 0.000 0.673 2 K C -1.658 174.948 176.600 0.010 0.000 2.567 2 K CA 0.901 57.194 56.287 0.009 0.000 1.857 2 K CB -0.104 32.403 32.500 0.011 0.000 2.792 2 K HN -0.708 7.546 8.250 0.007 0.000 0.151 3 V N 1.846 121.766 119.914 0.009 0.000 2.390 3 V HA -0.219 3.906 4.120 0.007 0.000 0.260 3 V C -0.427 175.675 176.094 0.013 0.000 1.043 3 V CA 0.934 63.239 62.300 0.008 0.000 1.047 3 V CB -0.514 31.312 31.823 0.005 0.000 1.066 3 V HN 0.361 8.450 8.190 0.008 0.106 0.481 4 K N 8.490 128.900 120.400 0.017 0.000 2.276 4 K HA 0.086 4.551 4.320 0.028 -0.128 0.285 4 K C -0.955 175.662 176.600 0.029 0.000 1.062 4 K CA 0.347 56.650 56.287 0.026 0.000 0.918 4 K CB 0.693 33.212 32.500 0.031 0.000 1.055 4 K HN -0.076 8.182 8.250 0.014 0.000 0.477 5 I N 5.285 125.875 120.570 0.033 0.000 2.493 5 I HA 0.276 4.661 4.170 0.036 -0.193 0.298 5 I C -1.288 174.864 176.117 0.059 0.000 0.998 5 I CA -1.776 59.545 61.300 0.035 0.000 1.137 5 I CB 3.769 41.778 38.000 0.015 0.000 1.310 5 I HN 0.711 8.835 8.210 0.034 0.106 0.445 6 E N 4.456 124.704 120.200 0.081 0.000 2.317 6 E HA 0.643 5.221 4.350 0.113 -0.160 0.270 6 E C -1.907 174.771 176.600 0.130 0.000 0.885 6 E CA -1.668 54.806 56.400 0.123 0.000 0.760 6 E CB 4.604 34.405 29.700 0.170 0.000 1.227 6 E HN 0.345 8.649 8.360 0.075 0.101 0.434 7 L N 2.886 124.196 121.223 0.146 0.000 2.433 7 L HA 0.382 4.791 4.340 0.114 0.000 0.256 7 L C -2.692 174.293 176.870 0.192 0.000 1.063 7 L CA -0.796 54.117 54.840 0.123 0.000 0.922 7 L CB 1.417 43.462 42.059 -0.024 0.000 1.238 7 L HN 0.989 9.316 8.230 0.162 0.000 0.466 8 F N 8.924 128.925 119.950 0.086 0.000 2.291 8 F HA 0.664 5.427 4.527 0.074 -0.192 0.368 8 F C -1.987 173.846 175.800 0.056 0.000 1.085 8 F CA -1.843 56.196 58.000 0.066 0.000 1.165 8 F CB 1.598 40.621 39.000 0.037 0.000 1.429 8 F HN 0.866 9.361 8.300 0.326 0.000 0.503 9 T N 5.779 120.290 114.554 -0.072 0.000 2.843 9 T HA 0.258 4.603 4.350 -0.007 0.000 0.337 9 T C -2.213 172.447 174.700 -0.067 0.000 1.754 9 T CA 0.200 62.289 62.100 -0.017 0.000 1.052 9 T CB 3.073 71.979 68.868 0.064 0.000 1.588 9 T HN -0.258 7.882 8.240 -0.166 0.000 0.493 10 S N 1.280 116.942 115.700 -0.064 0.000 2.399 10 S HA 0.310 4.757 4.470 -0.038 0.000 0.215 10 S C -1.982 172.580 174.600 -0.063 0.000 1.456 10 S CA -3.639 54.523 58.200 -0.063 0.000 1.199 10 S CB 0.439 63.583 63.200 -0.093 0.000 1.063 10 S HN 0.060 8.341 8.310 -0.049 0.000 0.476 11 P HA 0.167 4.543 4.420 -0.073 0.000 0.271 11 P C -1.180 175.965 177.300 -0.259 0.000 1.216 11 P CA -0.151 62.882 63.100 -0.111 0.000 0.771 11 P CB 1.043 32.693 31.700 -0.083 0.000 0.864 12 M N 1.424 120.882 119.600 -0.237 0.000 2.180 12 M HA 0.010 4.222 4.480 -0.447 0.000 0.266 12 M C 0.011 176.237 176.300 -0.124 0.000 1.200 12 M CA 1.610 56.765 55.300 -0.241 0.000 1.101 12 M CB 0.794 33.351 32.600 -0.071 0.000 1.769 12 M HN 0.208 8.416 8.290 -0.137 0.000 0.609 13 C N 1.380 120.643 119.300 -0.062 0.000 3.244 13 C HA 0.083 4.589 4.460 0.075 0.000 0.291 13 C C -1.417 173.596 174.990 0.038 0.000 1.295 13 C CA 1.956 60.986 59.018 0.020 0.000 1.739 13 C CB -1.842 25.909 27.740 0.019 0.000 2.165 13 C HN 0.063 8.251 8.230 -0.071 0.000 0.497 14 P HA 0.025 4.496 4.420 0.084 0.000 0.275 14 P C -1.194 176.078 177.300 -0.047 0.000 1.276 14 P CA 0.081 63.197 63.100 0.026 0.000 0.782 14 P CB -0.250 31.460 31.700 0.016 0.000 0.851 15 H N 5.675 124.760 119.070 0.025 0.000 3.460 15 H HA -0.119 4.460 4.556 0.038 0.000 0.238 15 H C -0.044 175.305 175.328 0.034 0.000 1.752 15 H CA -0.002 56.065 56.048 0.032 0.000 1.503 15 H CB -1.663 28.115 29.762 0.027 0.000 1.830 15 H HN 0.206 8.663 8.280 0.295 0.000 0.614 16 C N 3.442 122.760 119.300 0.030 0.000 2.703 16 C HA -0.123 4.360 4.460 0.038 0.000 0.411 16 C C -0.102 174.916 174.990 0.046 0.000 1.290 16 C CA -1.136 57.901 59.018 0.032 0.000 2.054 16 C CB -0.053 27.690 27.740 0.005 0.000 2.732 16 C HN -0.033 8.125 8.230 -0.037 0.050 0.650 17 P HA -0.173 4.276 4.420 0.048 0.000 0.222 17 P C -0.223 177.046 177.300 -0.052 0.000 1.147 17 P CA 0.987 64.094 63.100 0.013 0.000 0.790 17 P CB 0.366 32.066 31.700 -0.001 0.000 0.780 18 A N -0.973 121.805 122.820 -0.070 0.000 5.251 18 A HA -0.554 3.710 4.320 -0.093 0.000 0.334 18 A C 0.890 178.300 177.584 -0.290 0.000 1.764 18 A CA 2.233 54.180 52.037 -0.150 0.000 0.708 18 A CB -1.953 16.981 19.000 -0.110 0.000 1.420 18 A HN 0.159 8.255 8.150 -0.033 0.033 0.394 19 A N 0.701 123.127 122.820 -0.657 0.000 2.024 19 A HA -0.313 3.783 4.320 -0.373 0.000 0.220 19 A C 2.197 179.570 177.584 -0.352 0.000 1.164 19 A CA 2.960 54.621 52.037 -0.626 0.000 0.643 19 A CB -0.687 17.626 19.000 -1.145 0.000 0.806 19 A HN 0.418 7.934 8.150 -1.056 0.000 0.451 20 K N -2.055 118.179 120.400 -0.276 0.000 2.057 20 K HA -0.352 3.921 4.320 -0.078 0.000 0.207 20 K C 2.479 179.034 176.600 -0.076 0.000 1.049 20 K CA 3.694 59.918 56.287 -0.104 0.000 0.931 20 K CB -0.367 32.115 32.500 -0.029 0.000 0.714 20 K HN 0.147 8.166 8.250 -0.337 0.029 0.440 21 R N -0.452 120.002 120.500 -0.078 0.000 2.062 21 R HA -0.267 4.053 4.340 -0.035 0.000 0.231 21 R C 2.315 178.582 176.300 -0.055 0.000 1.136 21 R CA 3.313 59.383 56.100 -0.051 0.000 0.948 21 R CB 0.035 30.311 30.300 -0.040 0.000 0.845 21 R HN -0.511 7.697 8.270 -0.103 0.000 0.430 22 V N 0.121 119.988 119.914 -0.078 0.000 2.343 22 V HA -0.489 3.607 4.120 -0.041 0.000 0.247 22 V C 2.055 178.120 176.094 -0.048 0.000 1.051 22 V CA 4.096 66.360 62.300 -0.059 0.000 1.036 22 V CB -0.182 31.602 31.823 -0.065 0.000 0.654 22 V HN -0.158 7.967 8.190 -0.108 0.000 0.451 23 V N 0.322 120.199 119.914 -0.061 0.000 2.261 23 V HA -0.555 3.549 4.120 -0.026 0.000 0.246 23 V C 1.310 177.390 176.094 -0.023 0.000 1.047 23 V CA 4.904 67.182 62.300 -0.036 0.000 1.015 23 V CB 0.071 31.873 31.823 -0.034 0.000 0.642 23 V HN 0.486 8.506 8.190 -0.093 0.114 0.446 24 E N -0.761 119.424 120.200 -0.024 0.000 2.077 24 E HA -0.425 3.919 4.350 -0.009 0.000 0.193 24 E C 2.360 178.952 176.600 -0.012 0.000 0.989 24 E CA 3.493 59.884 56.400 -0.014 0.000 0.800 24 E CB -0.337 29.355 29.700 -0.012 0.000 0.746 24 E HN -0.395 7.945 8.360 -0.034 0.000 0.452 25 E N -0.758 119.432 120.200 -0.016 0.000 2.031 25 E HA -0.257 4.087 4.350 -0.010 0.000 0.193 25 E C 2.769 179.363 176.600 -0.010 0.000 0.994 25 E CA 3.081 59.473 56.400 -0.013 0.000 0.800 25 E CB -0.121 29.569 29.700 -0.016 0.000 0.752 25 E HN -0.023 8.313 8.360 -0.022 0.011 0.447 26 V N -3.915 115.993 119.914 -0.011 0.000 2.719 26 V HA -0.190 3.926 4.120 -0.006 0.000 0.252 26 V C 1.474 177.566 176.094 -0.004 0.000 1.065 26 V CA 3.002 65.298 62.300 -0.007 0.000 1.086 26 V CB -0.356 31.463 31.823 -0.006 0.000 0.700 26 V HN -0.314 7.867 8.190 -0.015 0.000 0.467 27 A N 0.110 122.927 122.820 -0.004 0.000 2.067 27 A HA -0.148 4.306 4.320 0.000 -0.134 0.219 27 A C 0.972 178.555 177.584 -0.001 0.000 1.158 27 A CA 2.180 54.216 52.037 -0.002 0.000 0.661 27 A CB -0.663 18.337 19.000 -0.001 0.000 0.801 27 A HN 0.489 8.526 8.150 -0.007 0.108 0.452 28 N N -2.619 116.079 118.700 -0.003 0.000 2.104 28 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 28 N C 1.474 176.983 175.510 -0.002 0.000 1.024 28 N CA 2.755 55.804 53.050 -0.002 0.000 0.853 28 N CB 0.358 38.843 38.487 -0.003 0.000 1.008 28 N HN -0.318 7.957 8.380 -0.005 0.102 0.424 29 E N -2.080 118.118 120.200 -0.002 0.000 2.016 29 E HA -0.158 4.191 4.350 -0.002 0.000 0.190 29 E C 0.045 176.645 176.600 -0.001 0.000 0.985 29 E CA 1.998 58.397 56.400 -0.002 0.000 0.802 29 E CB 0.573 30.272 29.700 -0.003 0.000 0.762 29 E HN -0.592 7.656 8.360 -0.003 0.110 0.448 30 M N -1.834 117.766 119.600 0.000 0.000 1.960 30 M HA 0.441 4.922 4.480 0.001 0.000 0.271 30 M C -1.955 174.346 176.300 0.002 0.000 0.862 30 M CA -2.812 52.489 55.300 0.001 0.000 0.854 30 M CB 1.425 34.026 32.600 0.002 0.000 1.575 30 M HN 0.137 8.314 8.290 -0.001 0.113 0.375 31 P HA 0.233 4.705 4.420 0.003 -0.050 0.243 31 P C -1.634 175.669 177.300 0.005 0.000 1.668 31 P CA 0.659 63.761 63.100 0.004 0.000 0.898 31 P CB -1.499 30.203 31.700 0.003 0.000 1.637 32 D N -1.217 119.186 120.400 0.006 0.000 1.367 32 D HA -0.109 4.536 4.640 0.008 0.000 0.758 32 D C -0.444 175.860 176.300 0.008 0.000 0.713 32 D CA 1.969 55.973 54.000 0.007 0.000 1.249 32 D CB 0.271 41.075 40.800 0.006 0.000 1.531 32 D HN 0.082 8.355 8.370 0.005 0.100 0.449 33 A N 2.688 125.512 122.820 0.007 0.000 2.810 33 A HA 0.165 4.490 4.320 0.008 0.000 0.247 33 A C -1.503 176.086 177.584 0.008 0.000 1.576 33 A CA -0.019 52.022 52.037 0.007 0.000 1.294 33 A CB -1.387 17.616 19.000 0.005 0.000 0.976 33 A HN 0.153 8.306 8.150 0.005 0.000 0.631 34 V N -1.289 118.631 119.914 0.010 0.000 2.588 34 V HA 0.706 5.011 4.120 0.010 -0.179 0.304 34 V C -1.787 174.317 176.094 0.016 0.000 1.042 34 V CA -1.844 60.462 62.300 0.011 0.000 0.877 34 V CB 2.749 34.576 31.823 0.008 0.000 0.996 34 V HN -0.375 7.734 8.190 0.010 0.087 0.425 35 E N 8.071 128.283 120.200 0.020 0.000 2.234 35 E HA 0.333 4.700 4.350 0.028 0.000 0.266 35 E C -1.960 174.658 176.600 0.032 0.000 0.877 35 E CA -2.002 54.415 56.400 0.027 0.000 0.758 35 E CB 3.915 33.633 29.700 0.030 0.000 1.170 35 E HN 0.350 8.721 8.360 0.018 0.000 0.415 36 V N 2.719 122.656 119.914 0.038 0.000 2.409 36 V HA 0.692 5.045 4.120 0.039 -0.209 0.290 36 V C -1.220 174.918 176.094 0.074 0.000 1.017 36 V CA -1.894 60.432 62.300 0.043 0.000 0.841 36 V CB 1.544 33.380 31.823 0.021 0.000 1.003 36 V HN 0.304 8.518 8.190 0.041 0.000 0.426 37 E N 8.752 129.005 120.200 0.090 0.000 2.001 37 E HA 0.174 4.593 4.350 0.115 0.000 0.279 37 E C -1.710 174.993 176.600 0.171 0.000 1.045 37 E CA -1.586 54.887 56.400 0.121 0.000 0.833 37 E CB -0.338 29.434 29.700 0.121 0.000 1.077 37 E HN 0.087 8.497 8.360 0.083 0.000 0.397 38 Y N 7.699 128.011 120.300 0.020 0.000 2.600 38 Y HA 0.036 4.591 4.550 0.008 0.000 0.351 38 Y C -0.969 174.915 175.900 -0.026 0.000 1.042 38 Y CA -2.292 55.809 58.100 0.001 0.000 1.333 38 Y CB -0.972 37.487 38.460 -0.002 0.000 1.172 38 Y HN 0.246 8.667 8.280 0.236 0.000 0.517 39 I N 6.945 127.630 120.570 0.192 0.000 2.442 39 I HA 0.249 4.371 4.170 -0.081 0.000 0.279 39 I C -1.854 174.152 176.117 -0.185 0.000 1.081 39 I CA -2.164 59.108 61.300 -0.046 0.000 1.197 39 I CB -1.446 36.530 38.000 -0.040 0.000 1.394 39 I HN 0.122 8.479 8.210 0.246 0.000 0.488 40 N N 6.474 125.047 118.700 -0.211 0.000 2.414 40 N HA -0.247 4.657 4.740 -0.141 -0.248 0.268 40 N C 0.233 175.574 175.510 -0.282 0.000 1.286 40 N CA 0.074 52.985 53.050 -0.232 0.000 0.896 40 N CB 0.224 38.534 38.487 -0.295 0.000 1.093 40 N HN 0.084 8.304 8.380 -0.267 0.000 0.480 41 V N 8.333 128.049 119.914 -0.329 0.000 2.393 41 V HA -0.250 3.542 4.120 -0.546 0.000 0.257 41 V C -0.995 174.978 176.094 -0.201 0.000 1.040 41 V CA 1.488 63.555 62.300 -0.389 0.000 1.097 41 V CB -0.793 30.788 31.823 -0.403 0.000 1.101 41 V HN -0.142 7.799 8.190 -0.278 0.083 0.479 42 M N 4.568 124.063 119.600 -0.175 0.000 2.822 42 M HA 0.124 4.559 4.480 -0.076 0.000 0.275 42 M C -1.377 174.868 176.300 -0.093 0.000 1.084 42 M CA -0.144 55.093 55.300 -0.105 0.000 0.814 42 M CB 3.895 36.438 32.600 -0.095 0.000 1.693 42 M HN -0.478 7.679 8.290 -0.222 0.000 0.531 43 E N -0.050 120.117 120.200 -0.056 0.000 2.165 43 E HA -0.338 3.996 4.350 -0.027 0.000 0.203 43 E C -2.059 174.520 176.600 -0.036 0.000 1.335 43 E CA 1.629 58.005 56.400 -0.040 0.000 0.708 43 E CB -1.256 28.418 29.700 -0.043 0.000 1.105 43 E HN 0.505 8.836 8.360 -0.047 0.000 0.346 44 N N -2.046 116.643 118.700 -0.019 0.000 3.452 44 N HA 0.135 4.883 4.740 0.014 0.000 0.231 44 N C -3.089 172.460 175.510 0.065 0.000 1.264 44 N CA -1.577 51.478 53.050 0.010 0.000 0.928 44 N CB 1.023 39.499 38.487 -0.018 0.000 1.547 44 N HN -0.439 7.934 8.380 -0.012 0.000 0.509 45 P HA 0.082 4.541 4.420 0.064 0.000 0.276 45 P C -0.349 177.064 177.300 0.188 0.000 1.252 45 P CA -0.505 62.651 63.100 0.094 0.000 0.802 45 P CB 0.970 32.696 31.700 0.042 0.000 1.035 46 Q N 0.595 120.441 119.800 0.076 0.000 2.307 46 Q HA -0.121 4.327 4.340 0.179 0.000 0.216 46 Q C 0.523 176.294 176.000 -0.381 0.000 0.931 46 Q CA 0.370 56.146 55.803 -0.044 0.000 0.953 46 Q CB -2.120 26.583 28.738 -0.058 0.000 1.006 46 Q HN 0.529 8.814 8.270 0.026 0.000 0.472 47 K N -2.244 117.972 120.400 -0.306 0.000 2.211 47 K HA -0.265 3.858 4.320 -0.329 0.000 0.204 47 K C 0.146 176.273 176.600 -0.788 0.000 1.047 47 K CA 2.356 58.413 56.287 -0.382 0.000 0.935 47 K CB -0.911 31.491 32.500 -0.163 0.000 0.728 47 K HN -0.432 7.640 8.250 -0.083 0.129 0.452 48 A N -1.678 120.455 122.820 -1.145 0.000 1.956 48 A HA 0.055 3.181 4.320 -1.992 0.000 0.212 48 A C 1.252 178.073 177.584 -1.272 0.000 1.188 48 A CA 1.669 52.845 52.037 -1.434 0.000 0.675 48 A CB -0.455 17.949 19.000 -0.993 0.000 0.845 48 A HN -0.179 7.124 8.150 -1.351 0.037 0.455 49 M N -2.450 116.435 119.600 -1.191 0.000 2.630 49 M HA -0.126 4.091 4.480 -0.439 0.000 0.254 49 M C 1.386 177.457 176.300 -0.381 0.000 1.092 49 M CA 0.762 55.714 55.300 -0.580 0.000 1.087 49 M CB -1.141 31.288 32.600 -0.285 0.000 1.453 49 M HN -0.096 7.167 8.290 -1.551 0.097 0.509 50 E N -0.373 119.556 120.200 -0.452 0.000 3.677 50 E HA -0.228 4.014 4.350 -0.181 0.000 0.523 50 E C -0.609 175.899 176.600 -0.154 0.000 0.493 50 E CA 1.024 57.258 56.400 -0.278 0.000 3.274 50 E CB -0.067 29.474 29.700 -0.265 0.000 1.915 50 E HN -0.205 7.723 8.360 -0.641 0.048 0.413 51 Y N -3.249 116.979 120.300 -0.119 0.000 2.513 51 Y HA -0.320 4.186 4.550 -0.074 0.000 0.386 51 Y C 1.387 177.241 175.900 -0.076 0.000 1.687 51 Y CA 0.314 58.358 58.100 -0.094 0.000 1.426 51 Y CB -1.221 37.174 38.460 -0.109 0.000 2.055 51 Y HN -0.182 8.077 8.280 -0.035 0.000 0.260 52 G N -0.570 108.300 108.800 0.118 0.000 2.712 52 G HA2 -0.163 3.818 3.960 0.035 0.000 0.212 52 G HA3 -0.163 3.817 3.960 0.034 0.000 0.212 52 G C 0.144 175.063 174.900 0.031 0.000 1.142 52 G CA 0.664 45.792 45.100 0.048 0.000 0.789 52 G HN 0.350 8.704 8.290 0.107 0.000 0.535 53 I N -1.512 119.072 120.570 0.024 0.000 2.339 53 I HA -0.108 4.062 4.170 -0.001 0.000 0.245 53 I C 0.376 176.345 176.117 -0.247 0.000 1.096 53 I CA 0.774 62.019 61.300 -0.091 0.000 1.408 53 I CB 0.865 38.817 38.000 -0.080 0.000 1.092 53 I HN -0.755 7.466 8.210 0.092 0.044 0.423 54 M N -2.832 116.653 119.600 -0.191 0.000 2.169 54 M HA -0.475 4.101 4.480 -0.181 -0.204 0.196 54 M C -1.834 174.301 176.300 -0.277 0.000 0.355 54 M CA 1.117 56.302 55.300 -0.192 0.000 0.396 54 M CB -2.449 30.083 32.600 -0.113 0.000 1.125 54 M HN -0.535 7.686 8.290 -0.115 0.000 0.939 55 A N -2.323 120.219 122.820 -0.464 0.000 2.550 55 A HA 0.252 4.394 4.320 -0.297 0.000 0.282 55 A C -1.218 176.055 177.584 -0.518 0.000 1.071 55 A CA -0.962 50.723 52.037 -0.586 0.000 0.838 55 A CB 2.223 20.595 19.000 -1.046 0.000 1.361 55 A HN -0.287 7.579 8.150 -0.472 0.001 0.408 56 V N 1.255 121.082 119.914 -0.145 0.000 3.178 56 V HA 0.030 4.293 4.120 0.065 -0.104 0.306 56 V C -1.072 175.115 176.094 0.155 0.000 1.107 56 V CA -2.515 59.806 62.300 0.034 0.000 1.195 56 V CB -1.087 30.782 31.823 0.077 0.000 0.993 56 V HN 0.117 8.243 8.190 -0.107 0.000 0.493 57 P HA 0.059 4.569 4.420 0.151 0.000 0.276 57 P C -1.228 176.207 177.300 0.226 0.000 1.264 57 P CA -0.524 62.684 63.100 0.180 0.000 0.769 57 P CB 0.259 32.043 31.700 0.140 0.000 0.840 58 T N 7.774 122.459 114.554 0.219 0.000 2.729 58 T HA 0.139 4.717 4.350 0.195 -0.110 0.296 58 T C -1.364 173.482 174.700 0.244 0.000 0.928 58 T CA 1.317 63.545 62.100 0.212 0.000 1.045 58 T CB 0.644 69.609 68.868 0.162 0.000 0.902 58 T HN 0.239 8.629 8.240 0.251 0.000 0.500 59 I N 7.343 128.040 120.570 0.212 0.000 2.647 59 I HA 0.619 5.056 4.170 0.171 -0.164 0.295 59 I C -2.054 174.146 176.117 0.138 0.000 1.078 59 I CA -2.697 58.701 61.300 0.164 0.000 1.048 59 I CB 3.506 41.579 38.000 0.123 0.000 1.239 59 I HN 1.149 9.494 8.210 0.225 0.000 0.421 60 V N 5.573 125.556 119.914 0.116 0.000 2.417 60 V HA 0.712 5.094 4.120 0.059 -0.227 0.291 60 V C -0.184 175.939 176.094 0.049 0.000 1.024 60 V CA -2.007 60.340 62.300 0.078 0.000 0.861 60 V CB 1.204 33.084 31.823 0.096 0.000 0.985 60 V HN 0.723 8.880 8.190 0.116 0.103 0.436 61 I N 3.592 124.178 120.570 0.027 0.000 2.646 61 I HA 0.534 4.714 4.170 0.017 0.000 0.299 61 I C 0.289 176.410 176.117 0.006 0.000 1.036 61 I CA -1.825 59.484 61.300 0.014 0.000 1.074 61 I CB 2.782 40.787 38.000 0.009 0.000 1.258 61 I HN 0.235 8.457 8.210 0.019 0.000 0.430 62 N N 1.959 120.661 118.700 0.004 0.000 2.379 62 N HA -0.423 4.319 4.740 0.004 0.000 0.230 62 N C 0.425 175.937 175.510 0.003 0.000 0.733 62 N CA 3.414 56.465 53.050 0.002 0.000 2.635 62 N CB -1.007 37.478 38.487 -0.004 0.000 0.833 62 N HN 0.622 9.006 8.380 0.005 0.000 0.498 63 G N -4.043 104.755 108.800 -0.002 0.000 4.248 63 G HA2 -0.092 3.872 3.960 0.005 0.000 0.218 63 G HA3 -0.092 3.861 3.960 -0.012 0.000 0.218 63 G C -1.481 173.396 174.900 -0.037 0.000 0.790 63 G CA -0.193 44.902 45.100 -0.009 0.000 0.844 63 G HN 0.110 8.274 8.290 -0.005 0.124 0.588 64 D N 2.884 123.261 120.400 -0.039 0.000 2.225 64 D HA 0.358 4.937 4.640 -0.102 0.000 0.248 64 D C -0.604 175.658 176.300 -0.063 0.000 1.096 64 D CA -0.110 53.850 54.000 -0.066 0.000 0.863 64 D CB 1.761 42.535 40.800 -0.044 0.000 1.156 64 D HN 0.200 8.558 8.370 -0.022 0.000 0.450 65 V N -2.512 117.320 119.914 -0.136 0.000 2.432 65 V HA 0.358 4.597 4.120 -0.017 -0.129 0.275 65 V C -0.740 175.351 176.094 -0.004 0.000 1.043 65 V CA -1.418 60.807 62.300 -0.125 0.000 0.925 65 V CB 1.128 32.629 31.823 -0.536 0.000 0.985 65 V HN 0.168 8.238 8.190 -0.201 0.000 0.466 66 E N 7.748 128.016 120.200 0.112 0.000 2.415 66 E HA 0.362 4.862 4.350 0.249 0.000 0.271 66 E C -2.639 174.172 176.600 0.352 0.000 1.094 66 E CA -0.830 55.690 56.400 0.201 0.000 0.881 66 E CB 4.775 34.531 29.700 0.092 0.000 1.581 66 E HN 0.427 8.869 8.360 0.136 0.000 0.460 67 F N -2.691 117.277 119.950 0.030 0.000 2.623 67 F HA 0.643 5.263 4.527 0.041 -0.069 0.323 67 F C -1.870 173.943 175.800 0.022 0.000 1.158 67 F CA -1.218 56.804 58.000 0.036 0.000 1.030 67 F CB 2.688 41.717 39.000 0.048 0.000 1.280 67 F HN 0.081 8.514 8.300 0.222 0.000 0.474 68 I N 2.895 123.400 120.570 -0.108 0.000 2.595 68 I HA 0.234 4.182 4.170 -0.370 0.000 0.276 68 I C -1.021 175.037 176.117 -0.099 0.000 1.109 68 I CA -0.360 60.823 61.300 -0.194 0.000 1.084 68 I CB 0.560 38.484 38.000 -0.127 0.000 1.206 68 I HN 0.476 8.704 8.210 0.030 0.000 0.486 69 G N 4.270 113.004 108.800 -0.110 0.000 2.384 69 G HA2 -0.256 3.671 3.960 -0.056 0.000 0.668 69 G HA3 -0.256 3.687 3.960 -0.028 0.000 0.668 69 G C -1.453 173.460 174.900 0.021 0.000 1.280 69 G CA -0.846 44.230 45.100 -0.041 0.000 0.992 69 G HN -0.178 7.985 8.290 -0.211 0.000 0.512 70 A N 0.842 123.677 122.820 0.024 0.000 1.855 70 A HA 0.020 4.377 4.320 0.061 0.000 0.215 70 A C -0.912 176.694 177.584 0.038 0.000 1.191 70 A CA 1.232 53.293 52.037 0.040 0.000 0.613 70 A CB -0.899 18.117 19.000 0.027 0.000 0.829 70 A HN 0.174 8.329 8.150 0.008 0.000 0.442 71 P HA 0.044 4.475 4.420 0.019 0.000 0.275 71 P C -1.118 176.202 177.300 0.034 0.000 1.270 71 P CA -0.795 62.318 63.100 0.021 0.000 0.791 71 P CB 0.205 31.910 31.700 0.010 0.000 1.089 72 T N -3.658 110.913 114.554 0.028 0.000 2.625 72 T HA -0.160 4.229 4.350 0.066 0.000 0.357 72 T C 0.930 175.645 174.700 0.025 0.000 1.053 72 T CA -0.207 61.914 62.100 0.035 0.000 1.037 72 T CB 0.454 69.328 68.868 0.009 0.000 1.123 72 T HN -0.218 8.031 8.240 0.015 0.000 0.520 73 K N 0.472 120.888 120.400 0.026 0.000 3.077 73 K HA -0.223 4.105 4.320 0.013 0.000 0.269 73 K C 0.409 177.007 176.600 -0.004 0.000 0.973 73 K CA 0.826 57.122 56.287 0.015 0.000 1.162 73 K CB -2.017 30.500 32.500 0.028 0.000 1.079 73 K HN 0.432 8.700 8.250 0.030 0.000 0.456 74 E N 0.302 120.497 120.200 -0.009 0.000 2.118 74 E HA -0.429 3.914 4.350 -0.012 0.000 0.195 74 E C 1.367 177.957 176.600 -0.017 0.000 0.992 74 E CA 3.136 59.528 56.400 -0.012 0.000 0.804 74 E CB -0.445 29.249 29.700 -0.011 0.000 0.741 74 E HN 0.364 8.626 8.360 -0.005 0.096 0.458 75 A N -1.335 121.470 122.820 -0.024 0.000 1.917 75 A HA -0.207 4.235 4.320 -0.026 -0.137 0.219 75 A C 1.532 179.101 177.584 -0.025 0.000 1.182 75 A CA 2.689 54.709 52.037 -0.029 0.000 0.633 75 A CB -0.338 18.636 19.000 -0.044 0.000 0.819 75 A HN 0.060 8.194 8.150 -0.027 0.000 0.448 76 L N -2.923 118.287 121.223 -0.022 0.000 2.307 76 L HA 0.042 4.371 4.340 -0.019 0.000 0.211 76 L C 1.806 178.669 176.870 -0.013 0.000 1.099 76 L CA 1.567 56.397 54.840 -0.017 0.000 0.816 76 L CB 0.141 42.192 42.059 -0.013 0.000 0.952 76 L HN -0.529 7.579 8.230 -0.022 0.109 0.455 77 V N 1.989 121.896 119.914 -0.012 0.000 2.407 77 V HA -0.630 3.484 4.120 -0.010 0.000 0.248 77 V C 1.393 177.480 176.094 -0.012 0.000 1.055 77 V CA 4.912 67.205 62.300 -0.012 0.000 1.049 77 V CB -0.039 31.776 31.823 -0.013 0.000 0.662 77 V HN 0.456 8.543 8.190 -0.013 0.095 0.455 78 E N -1.619 118.573 120.200 -0.012 0.000 2.463 78 E HA -0.302 4.042 4.350 -0.010 0.000 0.201 78 E C 0.268 176.861 176.600 -0.011 0.000 1.045 78 E CA 2.359 58.752 56.400 -0.012 0.000 0.872 78 E CB -0.130 29.562 29.700 -0.013 0.000 0.797 78 E HN -0.081 8.266 8.360 -0.014 0.005 0.538 79 A N -1.859 120.954 122.820 -0.011 0.000 1.977 79 A HA 0.184 4.498 4.320 -0.010 0.000 0.197 79 A C 1.087 178.665 177.584 -0.009 0.000 1.554 79 A CA 1.314 53.345 52.037 -0.011 0.000 1.037 79 A CB 1.093 20.085 19.000 -0.013 0.000 1.083 79 A HN -0.091 7.832 8.150 -0.012 0.219 0.471 80 I N -2.431 118.134 120.570 -0.009 0.000 2.361 80 I HA -0.472 3.694 4.170 -0.007 0.000 0.251 80 I C 1.038 177.151 176.117 -0.007 0.000 1.133 80 I CA 3.480 64.776 61.300 -0.007 0.000 1.413 80 I CB -0.389 37.607 38.000 -0.007 0.000 1.073 80 I HN 0.333 8.537 8.210 -0.009 0.000 0.424 81 K N -3.872 116.524 120.400 -0.008 0.000 2.280 81 K HA -0.238 4.078 4.320 -0.006 0.000 0.202 81 K C 0.943 177.540 176.600 -0.006 0.000 1.047 81 K CA 2.164 58.447 56.287 -0.007 0.000 0.942 81 K CB -0.093 32.403 32.500 -0.007 0.000 0.739 81 K HN -0.106 8.142 8.250 -0.009 -0.002 0.457 82 K N -1.810 118.586 120.400 -0.007 0.000 2.141 82 K HA -0.075 4.241 4.320 -0.006 0.000 0.202 82 K C 0.694 177.290 176.600 -0.006 0.000 1.045 82 K CA 0.882 57.165 56.287 -0.006 0.000 0.971 82 K CB 1.566 34.062 32.500 -0.007 0.000 0.795 82 K HN -0.332 7.694 8.250 -0.007 0.219 0.459 83 R N 0.782 121.279 120.500 -0.006 0.000 2.980 83 R HA 0.020 4.357 4.340 -0.005 0.000 0.211 83 R C -1.225 175.072 176.300 -0.006 0.000 1.542 83 R CA -0.190 55.907 56.100 -0.006 0.000 0.924 83 R CB 0.668 30.965 30.300 -0.006 0.000 1.492 83 R HN -0.336 7.930 8.270 -0.007 0.000 0.436 84 L N 0.000 121.220 121.223 -0.006 0.000 2.949 84 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 84 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 84 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 84 L HN 0.000 8.466 8.230 -0.005 -0.239 0.502