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 2js5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSEGAEELKA KLKKLNAQAT ALKMDLHDLA EDLPTGWNRI MEVAEKTYEA DATA SEQUENCE YRQLDEFRKS TASLEHHHHH H 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 4.461 4.480 -0.032 0.000 0.000 1 M C 0.000 176.272 176.300 -0.046 0.000 0.000 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.000 1 M CB 0.000 32.574 32.600 -0.043 0.000 0.000 2 S N 4.479 120.143 115.700 -0.059 0.000 2.566 2 S HA 0.268 4.689 4.470 -0.081 0.000 0.273 2 S C -1.142 173.388 174.600 -0.116 0.000 1.157 2 S CA -0.293 57.844 58.200 -0.105 0.000 0.938 2 S CB 1.911 65.021 63.200 -0.150 0.000 1.087 2 S HN 0.026 8.306 8.310 -0.050 0.000 0.474 3 E N 4.601 124.737 120.200 -0.106 0.000 2.200 3 E HA 0.166 4.504 4.350 -0.021 0.000 0.283 3 E C -0.875 175.680 176.600 -0.074 0.000 1.015 3 E CA -0.730 55.651 56.400 -0.033 0.000 0.819 3 E CB 0.349 30.088 29.700 0.065 0.000 1.081 3 E HN 0.336 8.645 8.360 -0.086 0.000 0.397 4 G N 1.109 109.895 108.800 -0.025 0.000 2.605 4 G HA2 0.264 4.234 3.960 0.018 0.000 0.304 4 G HA3 0.264 4.208 3.960 -0.026 0.000 0.304 4 G C -1.074 173.864 174.900 0.064 0.000 1.333 4 G CA -0.577 44.524 45.100 0.003 0.000 0.973 4 G HN 0.198 8.486 8.290 -0.004 0.000 0.507 5 A N 6.556 129.431 122.820 0.092 0.000 2.067 5 A HA -0.225 4.171 4.320 0.127 0.000 0.219 5 A C 1.551 179.192 177.584 0.094 0.000 1.158 5 A CA 2.431 54.532 52.037 0.106 0.000 0.661 5 A CB -0.431 18.630 19.000 0.100 0.000 0.801 5 A HN 0.712 8.927 8.150 0.107 0.000 0.452 6 E N -1.497 118.740 120.200 0.063 0.000 2.046 6 E HA -0.296 4.080 4.350 0.044 0.000 0.190 6 E C 2.354 178.975 176.600 0.035 0.000 0.982 6 E CA 3.161 59.586 56.400 0.042 0.000 0.800 6 E CB -0.391 29.324 29.700 0.024 0.000 0.756 6 E HN 0.400 8.752 8.360 0.056 0.042 0.449 7 E N 0.383 120.604 120.200 0.034 0.000 2.152 7 E HA -0.200 4.155 4.350 0.007 0.000 0.192 7 E C 2.415 179.040 176.600 0.041 0.000 0.983 7 E CA 2.389 58.804 56.400 0.024 0.000 0.818 7 E CB -0.331 29.379 29.700 0.018 0.000 0.758 7 E HN -0.286 8.094 8.360 0.034 0.000 0.467 8 L N -0.279 121.008 121.223 0.108 0.000 2.083 8 L HA -0.332 4.142 4.340 0.224 0.000 0.209 8 L C 1.644 178.582 176.870 0.113 0.000 1.083 8 L CA 3.363 58.342 54.840 0.231 0.000 0.752 8 L CB -0.259 42.028 42.059 0.381 0.000 0.899 8 L HN -0.343 7.940 8.230 0.105 0.010 0.433 9 K N -0.452 120.005 120.400 0.095 0.000 2.057 9 K HA -0.389 3.961 4.320 0.050 0.000 0.206 9 K C 2.082 178.646 176.600 -0.061 0.000 1.050 9 K CA 3.441 59.746 56.287 0.030 0.000 0.935 9 K CB -0.189 32.340 32.500 0.048 0.000 0.715 9 K HN 0.027 8.148 8.250 0.108 0.194 0.439 10 A N -0.863 121.928 122.820 -0.049 0.000 1.902 10 A HA -0.256 4.029 4.320 -0.058 0.000 0.217 10 A C 1.887 179.398 177.584 -0.121 0.000 1.181 10 A CA 3.359 55.356 52.037 -0.066 0.000 0.623 10 A CB -0.941 18.036 19.000 -0.038 0.000 0.818 10 A HN -0.034 8.032 8.150 -0.015 0.074 0.443 11 K N -0.551 119.752 120.400 -0.162 0.000 2.009 11 K HA -0.249 3.971 4.320 -0.165 0.000 0.210 11 K C 2.222 178.574 176.600 -0.413 0.000 1.049 11 K CA 2.630 58.768 56.287 -0.248 0.000 0.929 11 K CB -0.090 32.270 32.500 -0.232 0.000 0.714 11 K HN -0.371 7.744 8.250 -0.114 0.067 0.440 12 L N -0.868 119.962 121.223 -0.655 0.000 2.046 12 L HA -0.333 3.549 4.340 -0.764 0.000 0.208 12 L C 1.657 178.365 176.870 -0.269 0.000 1.077 12 L CA 3.072 57.527 54.840 -0.642 0.000 0.747 12 L CB -0.402 41.303 42.059 -0.591 0.000 0.896 12 L HN 0.251 7.977 8.230 -0.656 0.110 0.432 13 K N -0.823 119.468 120.400 -0.182 0.000 2.032 13 K HA -0.432 3.842 4.320 -0.076 0.000 0.209 13 K C 2.054 178.600 176.600 -0.091 0.000 1.048 13 K CA 2.950 59.177 56.287 -0.100 0.000 0.927 13 K CB -0.629 31.829 32.500 -0.070 0.000 0.712 13 K HN 0.244 8.193 8.250 -0.193 0.185 0.441 14 K N -0.920 119.416 120.400 -0.105 0.000 2.097 14 K HA -0.252 4.031 4.320 -0.062 0.000 0.206 14 K C 2.736 179.287 176.600 -0.082 0.000 1.049 14 K CA 3.207 59.444 56.287 -0.082 0.000 0.933 14 K CB -0.170 32.281 32.500 -0.082 0.000 0.717 14 K HN -0.313 7.861 8.250 -0.126 0.000 0.442 15 L N -1.256 119.899 121.223 -0.113 0.000 2.072 15 L HA -0.411 3.887 4.340 -0.071 0.000 0.205 15 L C 1.804 178.641 176.870 -0.054 0.000 1.079 15 L CA 2.911 57.698 54.840 -0.089 0.000 0.752 15 L CB -0.488 41.498 42.059 -0.121 0.000 0.906 15 L HN -0.272 7.764 8.230 -0.160 0.097 0.436 16 N N -0.094 118.573 118.700 -0.056 0.000 2.043 16 N HA -0.370 4.374 4.740 0.007 0.000 0.193 16 N C 2.025 177.527 175.510 -0.012 0.000 1.037 16 N CA 3.454 56.493 53.050 -0.019 0.000 0.851 16 N CB -0.287 38.187 38.487 -0.022 0.000 1.027 16 N HN 0.328 8.475 8.380 -0.088 0.180 0.422 17 A N -0.565 122.240 122.820 -0.026 0.000 1.933 17 A HA -0.268 4.044 4.320 -0.013 0.000 0.218 17 A C 2.059 179.629 177.584 -0.022 0.000 1.175 17 A CA 3.035 55.059 52.037 -0.021 0.000 0.628 17 A CB -0.798 18.187 19.000 -0.026 0.000 0.814 17 A HN 0.036 8.163 8.150 -0.038 0.000 0.444 18 Q N -0.402 119.379 119.800 -0.031 0.000 2.016 18 Q HA -0.309 4.012 4.340 -0.033 0.000 0.200 18 Q C 2.123 178.099 176.000 -0.040 0.000 0.978 18 Q CA 2.872 58.653 55.803 -0.036 0.000 0.833 18 Q CB -0.039 28.674 28.738 -0.043 0.000 0.895 18 Q HN -0.470 7.682 8.270 -0.037 0.097 0.427 19 A N -1.267 121.531 122.820 -0.036 0.000 1.902 19 A HA -0.323 3.928 4.320 -0.116 0.000 0.217 19 A C 2.069 179.642 177.584 -0.018 0.000 1.181 19 A CA 3.337 55.345 52.037 -0.049 0.000 0.623 19 A CB -0.682 18.331 19.000 0.021 0.000 0.818 19 A HN 0.599 8.623 8.150 -0.027 0.110 0.443 20 T N 1.534 116.094 114.554 0.011 0.000 2.746 20 T HA -0.452 3.924 4.350 0.044 0.000 0.267 20 T C 1.669 176.370 174.700 0.002 0.000 1.039 20 T CA 5.501 67.612 62.100 0.019 0.000 1.142 20 T CB -0.477 68.399 68.868 0.014 0.000 0.866 20 T HN 0.008 8.253 8.240 0.009 0.000 0.444 21 A N 1.105 123.919 122.820 -0.011 0.000 1.898 21 A HA -0.182 4.134 4.320 -0.005 0.000 0.216 21 A C 1.803 179.377 177.584 -0.016 0.000 1.181 21 A CA 2.824 54.854 52.037 -0.012 0.000 0.620 21 A CB -0.729 18.261 19.000 -0.017 0.000 0.819 21 A HN -0.506 7.556 8.150 -0.014 0.079 0.442 22 L N -2.777 118.424 121.223 -0.038 0.000 2.141 22 L HA -0.407 3.910 4.340 -0.038 0.000 0.209 22 L C 2.099 178.943 176.870 -0.043 0.000 1.094 22 L CA 2.596 57.403 54.840 -0.055 0.000 0.763 22 L CB -0.560 41.438 42.059 -0.103 0.000 0.908 22 L HN 0.023 8.152 8.230 -0.045 0.074 0.437 23 K N 0.520 120.902 120.400 -0.030 0.000 2.025 23 K HA -0.329 3.999 4.320 0.014 0.000 0.207 23 K C 2.418 179.058 176.600 0.066 0.000 1.049 23 K CA 3.608 59.911 56.287 0.027 0.000 0.933 23 K CB 0.093 32.641 32.500 0.080 0.000 0.714 23 K HN 0.072 8.190 8.250 -0.032 0.113 0.438 24 M N -3.614 116.013 119.600 0.045 0.000 2.229 24 M HA -0.237 4.290 4.480 0.078 0.000 0.264 24 M C 1.466 177.820 176.300 0.089 0.000 1.063 24 M CA 3.881 59.219 55.300 0.062 0.000 1.114 24 M CB -0.403 32.212 32.600 0.024 0.000 1.387 24 M HN -0.487 7.818 8.290 0.024 0.000 0.420 25 D N 1.208 121.637 120.400 0.048 0.000 2.097 25 D HA -0.272 4.390 4.640 0.038 0.000 0.195 25 D C 2.232 178.559 176.300 0.045 0.000 0.989 25 D CA 3.839 57.861 54.000 0.036 0.000 0.827 25 D CB 0.934 41.738 40.800 0.008 0.000 0.966 25 D HN -0.425 7.948 8.370 0.028 0.014 0.456 26 L N -0.596 120.656 121.223 0.048 0.000 2.046 26 L HA -0.336 4.020 4.340 0.028 0.000 0.208 26 L C 1.463 178.378 176.870 0.074 0.000 1.077 26 L CA 2.900 57.770 54.840 0.049 0.000 0.747 26 L CB -0.188 41.898 42.059 0.044 0.000 0.896 26 L HN -0.125 8.127 8.230 0.037 0.000 0.432 27 H N -0.297 118.788 119.070 0.025 0.000 2.352 27 H HA -0.421 4.156 4.556 0.035 0.000 0.299 27 H C 2.135 177.479 175.328 0.025 0.000 1.097 27 H CA 4.442 60.508 56.048 0.030 0.000 1.311 27 H CB -0.014 29.767 29.762 0.032 0.000 1.377 27 H HN 0.043 8.444 8.280 0.202 0.000 0.504 28 D N -0.815 119.645 120.400 0.100 0.000 2.117 28 D HA -0.335 4.329 4.640 0.039 0.000 0.197 28 D C 2.346 178.639 176.300 -0.012 0.000 0.987 28 D CA 3.918 57.943 54.000 0.041 0.000 0.829 28 D CB 0.313 41.152 40.800 0.064 0.000 0.961 28 D HN 0.015 8.379 8.370 0.166 0.106 0.460 29 L N -0.708 120.515 121.223 -0.000 0.000 2.141 29 L HA -0.251 4.095 4.340 0.010 0.000 0.209 29 L C 0.426 177.288 176.870 -0.012 0.000 1.094 29 L CA 2.551 57.392 54.840 0.002 0.000 0.763 29 L CB -0.184 41.881 42.059 0.010 0.000 0.908 29 L HN -0.256 7.910 8.230 0.018 0.075 0.437 30 A N -3.374 119.416 122.820 -0.051 0.000 1.933 30 A HA -0.256 4.049 4.320 -0.025 0.000 0.218 30 A C 2.524 180.056 177.584 -0.087 0.000 1.175 30 A CA 2.746 54.741 52.037 -0.069 0.000 0.628 30 A CB -0.427 18.508 19.000 -0.109 0.000 0.814 30 A HN -0.049 7.958 8.150 -0.058 0.108 0.444 31 E N -3.036 117.084 120.200 -0.134 0.000 2.318 31 E HA -0.103 4.199 4.350 -0.080 0.000 0.193 31 E C 0.894 177.474 176.600 -0.033 0.000 0.998 31 E CA 1.407 57.750 56.400 -0.095 0.000 0.859 31 E CB 0.252 29.874 29.700 -0.131 0.000 0.812 31 E HN -0.512 7.738 8.360 -0.183 0.000 0.492 32 D N -0.053 120.337 120.400 -0.015 0.000 2.323 32 D HA 0.014 4.667 4.640 0.021 0.000 0.239 32 D C -0.877 175.454 176.300 0.052 0.000 1.129 32 D CA -0.622 53.391 54.000 0.021 0.000 0.865 32 D CB -0.208 40.608 40.800 0.026 0.000 0.913 32 D HN -0.299 7.933 8.370 -0.031 0.119 0.517 33 L N -0.002 121.244 121.223 0.038 0.000 2.453 33 L HA -0.221 4.177 4.340 0.097 0.000 0.283 33 L C -0.358 176.555 176.870 0.070 0.000 1.284 33 L CA 1.004 55.880 54.840 0.060 0.000 0.822 33 L CB -0.881 41.192 42.059 0.023 0.000 1.081 33 L HN -0.991 7.120 8.230 0.009 0.125 0.562 34 P HA -0.319 4.041 4.420 -0.100 0.000 0.060 34 P C -1.536 175.884 177.300 0.201 0.000 1.131 34 P CA 1.712 64.811 63.100 -0.001 0.000 0.996 34 P CB -0.691 30.949 31.700 -0.101 0.000 1.803 35 T N -2.621 112.130 114.554 0.328 0.000 2.906 35 T HA 0.184 4.979 4.350 0.741 0.000 0.295 35 T C -0.576 174.307 174.700 0.304 0.000 1.061 35 T CA -1.340 61.015 62.100 0.425 0.000 1.000 35 T CB 1.892 70.880 68.868 0.201 0.000 1.103 35 T HN -0.572 7.629 8.240 0.216 0.169 0.486 36 G N 3.586 112.434 108.800 0.080 0.000 2.186 36 G HA2 -0.299 3.524 3.960 -0.229 0.000 0.266 36 G HA3 -0.299 3.647 3.960 -0.024 0.000 0.266 36 G C 0.926 175.784 174.900 -0.070 0.000 0.982 36 G CA 1.374 46.421 45.100 -0.088 0.000 0.670 36 G HN 0.409 8.699 8.290 0.001 0.000 0.533 37 W N -0.872 120.422 121.300 -0.010 0.000 2.364 37 W HA -0.399 4.254 4.660 -0.012 0.000 0.281 37 W C 0.263 176.776 176.519 -0.009 0.000 1.219 37 W CA 1.630 58.968 57.345 -0.010 0.000 1.220 37 W CB -0.943 28.511 29.460 -0.010 0.000 1.127 37 W HN -0.018 8.409 8.180 0.554 0.086 0.556 38 N N 0.589 118.846 118.700 -0.738 0.000 2.459 38 N HA -0.206 4.331 4.740 -0.338 0.000 0.181 38 N C 0.706 176.076 175.510 -0.233 0.000 1.046 38 N CA 1.915 54.658 53.050 -0.512 0.000 0.904 38 N CB -0.677 37.409 38.487 -0.668 0.000 0.964 38 N HN -0.151 7.486 8.380 -1.172 0.039 0.444 39 R N -2.280 118.110 120.500 -0.184 0.000 2.397 39 R HA 0.218 4.500 4.340 -0.097 0.000 0.241 39 R C 0.390 176.662 176.300 -0.046 0.000 0.914 39 R CA -0.797 55.242 56.100 -0.103 0.000 1.071 39 R CB 0.787 31.026 30.300 -0.102 0.000 1.116 39 R HN -0.174 7.777 8.270 -0.210 0.193 0.524 40 I N 1.209 121.769 120.570 -0.017 0.000 2.127 40 I HA -0.589 3.590 4.170 0.016 0.000 0.241 40 I C 1.151 177.272 176.117 0.006 0.000 1.075 40 I CA 4.297 65.607 61.300 0.016 0.000 1.334 40 I CB -0.172 37.861 38.000 0.056 0.000 1.040 40 I HN -0.598 7.422 8.210 -0.022 0.176 0.405 41 M N -1.440 118.161 119.600 0.001 0.000 2.175 41 M HA -0.435 4.043 4.480 -0.003 0.000 0.264 41 M C 1.377 177.672 176.300 -0.009 0.000 1.063 41 M CA 4.108 59.406 55.300 -0.004 0.000 1.119 41 M CB -0.470 32.127 32.600 -0.005 0.000 1.377 41 M HN 0.044 8.335 8.290 0.002 0.000 0.415 42 E N 0.269 120.459 120.200 -0.017 0.000 2.007 42 E HA -0.372 3.969 4.350 -0.015 0.000 0.194 42 E C 2.191 178.783 176.600 -0.014 0.000 0.999 42 E CA 3.107 59.495 56.400 -0.019 0.000 0.811 42 E CB -0.170 29.512 29.700 -0.031 0.000 0.762 42 E HN -0.194 8.139 8.360 -0.022 0.013 0.450 43 V N 0.186 120.091 119.914 -0.016 0.000 2.343 43 V HA -0.505 3.603 4.120 -0.020 0.000 0.247 43 V C 1.919 178.008 176.094 -0.008 0.000 1.051 43 V CA 3.749 66.040 62.300 -0.015 0.000 1.036 43 V CB -0.212 31.604 31.823 -0.011 0.000 0.654 43 V HN -0.091 8.088 8.190 -0.019 0.000 0.451 44 A N -1.180 121.642 122.820 0.003 0.000 1.940 44 A HA -0.382 3.951 4.320 0.021 0.000 0.219 44 A C 1.558 179.162 177.584 0.033 0.000 1.176 44 A CA 3.280 55.327 52.037 0.016 0.000 0.631 44 A CB -1.039 17.968 19.000 0.012 0.000 0.814 44 A HN 0.083 8.234 8.150 0.001 0.000 0.446 45 E N -1.340 118.874 120.200 0.023 0.000 2.077 45 E HA -0.364 4.032 4.350 0.078 0.000 0.193 45 E C 2.211 178.847 176.600 0.060 0.000 0.989 45 E CA 3.199 59.630 56.400 0.052 0.000 0.800 45 E CB -0.182 29.534 29.700 0.026 0.000 0.746 45 E HN -0.248 8.026 8.360 0.007 0.090 0.452 46 K N -1.273 119.132 120.400 0.008 0.000 2.009 46 K HA -0.349 3.961 4.320 -0.018 0.000 0.210 46 K C 2.722 179.272 176.600 -0.082 0.000 1.049 46 K CA 3.411 59.681 56.287 -0.028 0.000 0.929 46 K CB -0.148 32.328 32.500 -0.042 0.000 0.714 46 K HN -0.398 7.774 8.250 0.000 0.078 0.440 47 T N 1.461 115.947 114.554 -0.114 0.000 2.746 47 T HA -0.253 3.841 4.350 -0.426 0.000 0.267 47 T C 1.610 176.108 174.700 -0.336 0.000 1.039 47 T CA 4.759 66.674 62.100 -0.309 0.000 1.142 47 T CB -0.224 68.501 68.868 -0.238 0.000 0.866 47 T HN -0.240 7.963 8.240 -0.063 0.000 0.444 48 Y N 2.672 122.881 120.300 -0.151 0.000 2.163 48 Y HA -0.445 4.152 4.550 0.079 0.000 0.288 48 Y C 1.539 177.440 175.900 0.002 0.000 1.136 48 Y CA 3.844 61.937 58.100 -0.012 0.000 1.147 48 Y CB 0.076 38.551 38.460 0.025 0.000 0.987 48 Y HN -0.236 8.117 8.280 0.121 0.000 0.509 49 E N -0.310 119.909 120.200 0.031 0.000 2.077 49 E HA -0.468 3.854 4.350 -0.047 0.000 0.193 49 E C 2.260 178.812 176.600 -0.081 0.000 0.989 49 E CA 2.951 59.336 56.400 -0.026 0.000 0.800 49 E CB -0.474 29.244 29.700 0.030 0.000 0.746 49 E HN 0.250 8.686 8.360 0.126 0.000 0.452 50 A N -0.546 122.207 122.820 -0.112 0.000 1.877 50 A HA -0.231 4.054 4.320 -0.058 0.000 0.216 50 A C 2.428 180.001 177.584 -0.018 0.000 1.186 50 A CA 3.152 55.127 52.037 -0.103 0.000 0.620 50 A CB -0.866 18.026 19.000 -0.179 0.000 0.822 50 A HN 0.202 8.274 8.150 -0.130 0.000 0.443 51 Y N -1.580 118.668 120.300 -0.086 0.000 2.181 51 Y HA -0.341 4.173 4.550 -0.059 0.000 0.288 51 Y C 2.298 178.109 175.900 -0.148 0.000 1.146 51 Y CA 1.479 59.516 58.100 -0.104 0.000 1.164 51 Y CB -0.848 37.546 38.460 -0.110 0.000 0.982 51 Y HN -0.124 8.008 8.280 -0.245 0.000 0.515 52 R N -1.045 119.398 120.500 -0.095 0.000 2.115 52 R HA -0.322 3.931 4.340 -0.145 0.000 0.230 52 R C 2.469 178.744 176.300 -0.041 0.000 1.111 52 R CA 2.725 58.730 56.100 -0.158 0.000 0.976 52 R CB -1.205 28.896 30.300 -0.332 0.000 0.870 52 R HN 0.350 8.337 8.270 -0.180 0.175 0.445 53 Q N -0.338 119.455 119.800 -0.012 0.000 2.187 53 Q HA -0.187 4.175 4.340 0.037 0.000 0.199 53 Q C 2.509 178.557 176.000 0.079 0.000 0.957 53 Q CA 2.995 58.816 55.803 0.031 0.000 0.857 53 Q CB 0.178 28.925 28.738 0.015 0.000 0.929 53 Q HN 0.075 8.124 8.270 -0.031 0.202 0.453 54 L N 0.345 121.616 121.223 0.082 0.000 2.017 54 L HA -0.472 3.942 4.340 0.124 0.000 0.208 54 L C 1.893 178.837 176.870 0.124 0.000 1.073 54 L CA 3.289 58.198 54.840 0.115 0.000 0.745 54 L CB -0.339 41.792 42.059 0.121 0.000 0.894 54 L HN 0.332 8.422 8.230 0.073 0.183 0.432 55 D N -1.899 118.542 120.400 0.068 0.000 2.123 55 D HA -0.382 4.278 4.640 0.033 0.000 0.196 55 D C 1.987 178.313 176.300 0.044 0.000 0.992 55 D CA 3.975 57.997 54.000 0.036 0.000 0.833 55 D CB 0.129 40.927 40.800 -0.003 0.000 0.954 55 D HN 0.070 8.474 8.370 0.056 0.000 0.455 56 E N 0.148 120.382 120.200 0.056 0.000 2.038 56 E HA -0.348 4.019 4.350 0.028 0.000 0.195 56 E C 1.871 178.519 176.600 0.081 0.000 1.000 56 E CA 3.186 59.620 56.400 0.057 0.000 0.803 56 E CB -0.161 29.577 29.700 0.063 0.000 0.750 56 E HN -0.391 7.829 8.360 0.048 0.169 0.448 57 F N 0.274 120.225 119.950 0.002 0.000 2.161 57 F HA -0.354 4.179 4.527 0.009 0.000 0.300 57 F C 1.894 177.699 175.800 0.008 0.000 1.089 57 F CA 3.515 61.519 58.000 0.007 0.000 1.282 57 F CB 0.095 39.099 39.000 0.007 0.000 1.010 57 F HN 0.060 8.517 8.300 0.262 0.000 0.485 58 R N -1.416 119.109 120.500 0.040 0.000 2.096 58 R HA -0.433 3.857 4.340 -0.083 0.000 0.235 58 R C 2.525 178.753 176.300 -0.120 0.000 1.127 58 R CA 3.797 59.870 56.100 -0.045 0.000 0.968 58 R CB -0.299 30.023 30.300 0.036 0.000 0.861 58 R HN -0.013 8.272 8.270 0.168 0.085 0.440 59 K N -0.408 119.943 120.400 -0.082 0.000 2.062 59 K HA -0.160 4.120 4.320 -0.068 0.000 0.205 59 K C 2.427 178.964 176.600 -0.105 0.000 1.051 59 K CA 2.264 58.507 56.287 -0.073 0.000 0.941 59 K CB -0.473 32.006 32.500 -0.034 0.000 0.719 59 K HN -0.073 8.058 8.250 -0.041 0.094 0.440 60 S N 1.222 116.836 115.700 -0.144 0.000 2.356 60 S HA -0.291 4.131 4.470 -0.079 0.000 0.223 60 S C 2.157 176.619 174.600 -0.231 0.000 1.032 60 S CA 3.877 61.985 58.200 -0.153 0.000 1.005 60 S CB -0.053 63.067 63.200 -0.133 0.000 0.867 60 S HN 0.250 8.481 8.310 -0.131 0.000 0.449 61 T N 2.060 116.331 114.554 -0.471 0.000 2.833 61 T HA -0.308 3.828 4.350 -0.357 0.000 0.269 61 T C 1.051 175.633 174.700 -0.198 0.000 1.054 61 T CA 3.401 65.225 62.100 -0.459 0.000 1.135 61 T CB -0.057 68.317 68.868 -0.823 0.000 0.869 61 T HN 0.380 8.121 8.240 -0.639 0.116 0.466 62 A N 0.268 122.991 122.820 -0.162 0.000 1.897 62 A HA -0.121 4.148 4.320 -0.084 0.000 0.215 62 A C 1.871 179.443 177.584 -0.020 0.000 1.181 62 A CA 3.031 55.013 52.037 -0.091 0.000 0.620 62 A CB -0.952 17.987 19.000 -0.102 0.000 0.821 62 A HN -0.583 7.423 8.150 -0.201 0.024 0.443 63 S N -1.241 114.460 115.700 0.001 0.000 2.383 63 S HA -0.290 4.246 4.470 0.111 0.000 0.227 63 S C 1.829 176.547 174.600 0.197 0.000 1.026 63 S CA 3.418 61.673 58.200 0.093 0.000 0.981 63 S CB 0.088 63.330 63.200 0.071 0.000 0.818 63 S HN -0.633 7.652 8.310 -0.042 0.000 0.472 64 L N 0.494 121.791 121.223 0.124 0.000 2.068 64 L HA -0.067 4.429 4.340 0.260 0.000 0.204 64 L C 2.789 179.780 176.870 0.201 0.000 1.076 64 L CA 2.648 57.590 54.840 0.169 0.000 0.753 64 L CB -0.636 41.457 42.059 0.057 0.000 0.910 64 L HN -0.158 8.090 8.230 0.031 0.000 0.439 65 E N -1.640 118.630 120.200 0.118 0.000 2.418 65 E HA -0.248 4.188 4.350 0.143 0.000 0.197 65 E C 1.092 177.786 176.600 0.158 0.000 1.026 65 E CA 1.874 58.345 56.400 0.120 0.000 0.862 65 E CB -0.185 29.549 29.700 0.057 0.000 0.799 65 E HN 0.036 8.319 8.360 0.056 0.110 0.518 66 H N -3.148 115.925 119.070 0.004 0.000 2.547 66 H HA -0.040 4.475 4.556 -0.068 0.000 0.266 66 H C -0.137 175.087 175.328 -0.174 0.000 0.988 66 H CA -0.040 55.951 56.048 -0.095 0.000 1.147 66 H CB 0.733 30.403 29.762 -0.153 0.000 1.365 66 H HN -0.505 7.834 8.280 0.203 0.063 0.589 67 H N -1.626 117.515 119.070 0.118 0.000 2.850 67 H HA 0.130 4.757 4.556 0.118 0.000 0.297 67 H C -1.769 173.698 175.328 0.231 0.000 1.508 67 H CA -0.506 55.619 56.048 0.129 0.000 1.513 67 H CB 2.336 32.145 29.762 0.078 0.000 1.803 67 H HN -0.289 7.946 8.280 0.247 0.194 0.830 68 H N -3.847 115.334 119.070 0.185 0.000 3.240 68 H HA 0.305 4.909 4.556 0.079 0.000 0.329 68 H C -0.969 174.421 175.328 0.103 0.000 1.024 68 H CA -0.973 55.128 56.048 0.088 0.000 1.487 68 H CB 1.215 30.991 29.762 0.023 0.000 1.909 68 H HN 0.059 8.519 8.280 0.300 0.000 0.465 69 H N 5.238 124.341 119.070 0.055 0.000 2.722 69 H HA 0.239 4.772 4.556 -0.039 0.000 0.328 69 H C -1.468 173.913 175.328 0.089 0.000 1.067 69 H CA -0.245 55.818 56.048 0.024 0.000 1.447 69 H CB 0.634 30.422 29.762 0.044 0.000 1.469 69 H HN -0.037 8.605 8.280 0.200 -0.241 0.544 70 H N 4.612 123.684 119.070 0.003 0.000 2.502 70 H HA 0.199 4.749 4.556 -0.010 0.000 0.327 70 H C -1.097 174.311 175.328 0.134 0.000 1.099 70 H CA 0.010 56.071 56.048 0.021 0.000 1.323 70 H CB 0.804 30.563 29.762 -0.005 0.000 1.450 70 H HN 0.166 8.549 8.280 0.172 0.000 0.502 71 H N 0.000 118.795 119.070 -0.458 0.000 0.000 71 H HA 0.000 4.510 4.556 -0.077 0.000 0.000 71 H CA 0.000 55.911 56.048 -0.228 0.000 0.000 71 H CB 0.000 29.752 29.762 -0.017 0.000 0.000 71 H HN 0.000 7.930 8.280 -0.584 0.000 0.000