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 2k2f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSELETAMET LINVFHAHSG KEGDKYKLSK KELKDLLQTE LSSFLDVQKD DATA SEQUENCE ADAVDKIMKE LDENGDGEVD FQEFVVLVAA LTVACNNFFW ENS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N -0.010 115.689 115.700 -0.001 0.000 2.575 2 S HA 0.237 4.706 4.470 -0.001 0.000 0.237 2 S C 0.995 175.595 174.600 0.000 0.000 0.975 2 S CA -0.143 58.057 58.200 -0.000 0.000 0.960 2 S CB 0.583 63.783 63.200 -0.000 0.000 0.822 2 S HN 0.146 8.455 8.310 -0.001 0.000 0.472 3 E N 2.341 122.541 120.200 -0.000 0.000 2.031 3 E HA -0.189 4.162 4.350 0.001 0.000 0.193 3 E C 2.311 178.911 176.600 0.000 0.000 0.994 3 E CA 2.841 59.241 56.400 -0.000 0.000 0.800 3 E CB 0.016 29.715 29.700 -0.001 0.000 0.752 3 E HN 0.256 8.530 8.360 -0.001 0.086 0.447 4 L N -3.124 118.099 121.223 -0.000 0.000 2.079 4 L HA -0.479 3.861 4.340 0.001 0.000 0.210 4 L C 1.762 178.632 176.870 0.001 0.000 1.081 4 L CA 3.093 57.934 54.840 0.001 0.000 0.752 4 L CB -0.589 41.470 42.059 0.000 0.000 0.896 4 L HN -0.121 8.109 8.230 -0.001 0.000 0.433 5 E N -2.259 117.941 120.200 0.000 0.000 2.097 5 E HA -0.451 3.898 4.350 -0.001 0.000 0.196 5 E C 1.582 178.183 176.600 0.002 0.000 1.000 5 E CA 3.470 59.870 56.400 0.000 0.000 0.804 5 E CB -0.373 29.326 29.700 -0.001 0.000 0.740 5 E HN 0.513 8.865 8.360 -0.000 0.007 0.454 6 T N -2.023 112.534 114.554 0.003 0.000 2.904 6 T HA -0.198 4.157 4.350 0.007 0.000 0.267 6 T C 1.502 176.207 174.700 0.009 0.000 1.059 6 T CA 3.051 65.155 62.100 0.006 0.000 1.137 6 T CB -0.524 68.348 68.868 0.006 0.000 0.879 6 T HN -0.779 7.462 8.240 0.003 0.001 0.467 7 A N 3.719 126.544 122.820 0.007 0.000 1.873 7 A HA -0.283 4.043 4.320 0.010 0.000 0.218 7 A C 1.860 179.453 177.584 0.015 0.000 1.193 7 A CA 3.139 55.182 52.037 0.010 0.000 0.629 7 A CB -0.979 18.025 19.000 0.006 0.000 0.826 7 A HN -0.043 8.016 8.150 0.005 0.094 0.447 8 M N -1.229 118.377 119.600 0.010 0.000 2.117 8 M HA -0.441 4.045 4.480 0.010 0.000 0.262 8 M C 1.577 177.885 176.300 0.013 0.000 1.065 8 M CA 3.863 59.168 55.300 0.008 0.000 1.114 8 M CB -0.019 32.580 32.600 -0.001 0.000 1.361 8 M HN -0.450 7.844 8.290 0.007 0.000 0.408 9 E N -1.257 118.952 120.200 0.014 0.000 2.077 9 E HA -0.382 3.980 4.350 0.020 0.000 0.193 9 E C 2.245 178.865 176.600 0.033 0.000 0.989 9 E CA 3.425 59.837 56.400 0.020 0.000 0.800 9 E CB 0.029 29.739 29.700 0.015 0.000 0.746 9 E HN -0.530 7.751 8.360 0.010 0.085 0.452 10 T N 0.652 115.225 114.554 0.032 0.000 2.737 10 T HA -0.284 4.091 4.350 0.041 0.000 0.265 10 T C 2.116 176.851 174.700 0.059 0.000 1.038 10 T CA 3.875 65.999 62.100 0.040 0.000 1.144 10 T CB -0.388 68.498 68.868 0.031 0.000 0.866 10 T HN -0.140 8.021 8.240 0.025 0.094 0.434 11 L N 0.912 122.171 121.223 0.060 0.000 2.017 11 L HA -0.377 4.031 4.340 0.114 0.000 0.208 11 L C 2.326 179.254 176.870 0.095 0.000 1.073 11 L CA 3.222 58.115 54.840 0.087 0.000 0.745 11 L CB -0.356 41.745 42.059 0.071 0.000 0.894 11 L HN -0.460 7.797 8.230 0.045 0.000 0.432 12 I N -2.554 118.053 120.570 0.061 0.000 2.406 12 I HA -0.524 3.662 4.170 0.026 0.000 0.249 12 I C 1.774 177.994 176.117 0.172 0.000 1.122 12 I CA 3.780 65.129 61.300 0.081 0.000 1.431 12 I CB -0.419 37.616 38.000 0.059 0.000 1.087 12 I HN -0.311 7.924 8.210 0.043 0.000 0.424 13 N N -0.195 118.580 118.700 0.125 0.000 2.120 13 N HA -0.309 4.518 4.740 0.145 0.000 0.188 13 N C 1.962 177.546 175.510 0.122 0.000 1.024 13 N CA 3.375 56.499 53.050 0.122 0.000 0.852 13 N CB 0.036 38.569 38.487 0.076 0.000 1.003 13 N HN -0.478 7.956 8.380 0.090 0.000 0.424 14 V N -0.535 119.441 119.914 0.103 0.000 2.788 14 V HA -0.274 3.888 4.120 0.070 0.000 0.251 14 V C 0.944 177.067 176.094 0.048 0.000 1.068 14 V CA 1.832 64.177 62.300 0.075 0.000 1.090 14 V CB -0.546 31.314 31.823 0.061 0.000 0.710 14 V HN -0.742 7.499 8.190 0.100 0.009 0.467 15 F N 2.212 122.099 119.950 -0.105 0.000 2.075 15 F HA -0.463 3.893 4.527 -0.286 0.000 0.297 15 F C 1.458 177.114 175.800 -0.240 0.000 1.113 15 F CA 4.128 61.972 58.000 -0.260 0.000 1.218 15 F CB 0.203 38.961 39.000 -0.404 0.000 0.984 15 F HN -0.623 7.702 8.300 0.190 0.089 0.472 16 H N -3.231 115.987 119.070 0.246 0.000 2.512 16 H HA -0.119 4.515 4.556 0.129 0.000 0.279 16 H C 1.912 177.261 175.328 0.034 0.000 0.999 16 H CA 2.330 58.470 56.048 0.153 0.000 1.283 16 H CB 0.090 29.968 29.762 0.193 0.000 1.421 16 H HN -0.429 7.974 8.280 0.205 0.000 0.554 17 A N -0.238 122.660 122.820 0.129 0.000 1.841 17 A HA -0.287 4.080 4.320 0.078 0.000 0.214 17 A C 1.293 178.892 177.584 0.025 0.000 1.195 17 A CA 3.011 55.094 52.037 0.077 0.000 0.611 17 A CB -0.699 18.348 19.000 0.077 0.000 0.835 17 A HN -0.719 7.383 8.150 0.129 0.126 0.443 18 H N -1.348 117.679 119.070 -0.071 0.000 2.482 18 H HA -0.022 4.500 4.556 -0.057 0.000 0.286 18 H C 2.249 177.493 175.328 -0.141 0.000 1.017 18 H CA 2.255 58.247 56.048 -0.093 0.000 1.322 18 H CB 0.489 30.189 29.762 -0.103 0.000 1.426 18 H HN -0.569 7.764 8.280 0.087 0.000 0.546 19 S N -0.985 114.629 115.700 -0.143 0.000 2.442 19 S HA -0.208 4.228 4.470 -0.185 -0.077 0.236 19 S C 0.739 175.249 174.600 -0.150 0.000 1.007 19 S CA 3.530 61.596 58.200 -0.223 0.000 0.965 19 S CB 0.221 63.155 63.200 -0.443 0.000 0.773 19 S HN -0.602 7.614 8.310 -0.158 0.000 0.504 20 G N -3.034 105.698 108.800 -0.114 0.000 3.805 20 G HA2 0.248 4.348 3.960 -0.071 0.000 0.290 20 G HA3 0.248 4.199 3.960 -0.014 0.000 0.290 20 G C -0.409 174.412 174.900 -0.132 0.000 1.077 20 G CA -0.814 44.240 45.100 -0.076 0.000 0.852 20 G HN -0.787 7.400 8.290 -0.101 0.043 0.531 21 K N -0.223 120.022 120.400 -0.259 0.000 2.062 21 K HA -0.071 4.133 4.320 -0.193 0.000 0.205 21 K C 0.785 177.279 176.600 -0.178 0.000 1.051 21 K CA 2.115 58.235 56.287 -0.279 0.000 0.941 21 K CB 0.564 32.720 32.500 -0.574 0.000 0.719 21 K HN -0.337 7.547 8.250 -0.347 0.158 0.440 22 E N -5.442 114.659 120.200 -0.164 0.000 2.603 22 E HA 0.119 4.422 4.350 -0.078 0.000 0.218 22 E C 0.575 177.130 176.600 -0.074 0.000 0.878 22 E CA -0.405 55.938 56.400 -0.095 0.000 1.348 22 E CB 2.641 32.294 29.700 -0.078 0.000 1.318 22 E HN -0.397 7.982 8.360 -0.201 -0.140 0.673 23 G N 1.749 110.497 108.800 -0.085 0.000 3.086 23 G HA2 0.055 3.982 3.960 -0.055 0.000 0.159 23 G HA3 0.055 4.073 3.960 -0.071 -0.101 0.159 23 G C -0.744 174.115 174.900 -0.067 0.000 1.654 23 G CA -0.489 44.571 45.100 -0.068 0.000 1.078 23 G HN -0.228 8.203 8.290 -0.114 -0.208 0.558 24 D N -0.353 119.999 120.400 -0.080 0.000 2.332 24 D HA 0.261 4.859 4.640 -0.071 0.000 0.252 24 D C 1.195 177.458 176.300 -0.063 0.000 1.050 24 D CA -0.787 53.156 54.000 -0.094 0.000 0.970 24 D CB 2.131 42.830 40.800 -0.168 0.000 1.141 24 D HN -0.046 8.272 8.370 -0.086 0.000 0.485 25 K N -0.729 119.661 120.400 -0.017 0.000 2.113 25 K HA -0.280 4.093 4.320 0.088 0.000 0.208 25 K C -0.189 176.570 176.600 0.265 0.000 1.047 25 K CA 2.451 58.814 56.287 0.126 0.000 0.928 25 K CB 0.080 32.718 32.500 0.231 0.000 0.716 25 K HN 0.431 8.662 8.250 -0.032 0.000 0.446 26 Y N -9.350 111.029 120.300 0.130 0.000 2.712 26 Y HA 0.131 4.880 4.550 0.331 0.000 0.287 26 Y C -1.946 174.107 175.900 0.255 0.000 0.944 26 Y CA -2.637 55.633 58.100 0.283 0.000 1.122 26 Y CB -1.111 37.560 38.460 0.352 0.000 1.182 26 Y HN -0.710 7.356 8.280 -0.342 0.009 0.632 27 K N 0.869 121.246 120.400 -0.039 0.000 2.498 27 K HA 0.296 4.687 4.320 0.119 0.000 0.254 27 K C -1.979 174.600 176.600 -0.036 0.000 0.933 27 K CA -1.251 55.023 56.287 -0.021 0.000 0.806 27 K CB 3.590 36.009 32.500 -0.134 0.000 1.301 27 K HN -0.776 7.442 8.250 -0.053 0.000 0.432 28 L N 3.114 124.331 121.223 -0.010 0.000 2.360 28 L HA 0.670 5.183 4.340 -0.107 -0.237 0.271 28 L C 0.255 177.114 176.870 -0.018 0.000 1.057 28 L CA -1.757 53.048 54.840 -0.059 0.000 0.803 28 L CB 1.869 43.885 42.059 -0.073 0.000 1.207 28 L HN -0.149 8.117 8.230 0.061 0.000 0.445 29 S N -0.771 114.918 115.700 -0.018 0.000 2.634 29 S HA 0.399 4.871 4.470 0.004 0.000 0.296 29 S C 0.325 174.934 174.600 0.015 0.000 1.104 29 S CA -1.551 56.649 58.200 -0.001 0.000 0.920 29 S CB 3.177 66.371 63.200 -0.010 0.000 1.111 29 S HN -0.078 8.214 8.310 -0.030 0.000 0.493 30 K N 3.732 124.144 120.400 0.020 0.000 2.089 30 K HA -0.535 3.808 4.320 0.039 0.000 0.210 30 K C 1.563 178.180 176.600 0.029 0.000 1.048 30 K CA 4.766 61.070 56.287 0.028 0.000 0.926 30 K CB -0.106 32.407 32.500 0.022 0.000 0.714 30 K HN 0.342 8.601 8.250 0.015 0.000 0.448 31 K N -3.137 117.277 120.400 0.024 0.000 2.155 31 K HA -0.221 4.118 4.320 0.031 0.000 0.203 31 K C 2.343 178.976 176.600 0.056 0.000 1.052 31 K CA 3.067 59.373 56.287 0.033 0.000 0.948 31 K CB -0.419 32.097 32.500 0.025 0.000 0.728 31 K HN 0.154 8.408 8.250 0.017 0.007 0.448 32 E N -0.164 120.066 120.200 0.049 0.000 2.112 32 E HA -0.275 4.211 4.350 0.227 0.000 0.190 32 E C 2.043 178.662 176.600 0.032 0.000 0.979 32 E CA 2.584 59.039 56.400 0.091 0.000 0.814 32 E CB 0.107 29.818 29.700 0.019 0.000 0.762 32 E HN -0.561 7.706 8.360 0.025 0.108 0.460 33 L N 0.568 121.802 121.223 0.019 0.000 1.994 33 L HA -0.382 3.974 4.340 0.026 0.000 0.208 33 L C 1.055 177.965 176.870 0.067 0.000 1.071 33 L CA 3.811 58.685 54.840 0.057 0.000 0.745 33 L CB 0.063 42.189 42.059 0.112 0.000 0.892 33 L HN 0.261 8.505 8.230 0.024 0.000 0.431 34 K N -3.941 116.486 120.400 0.046 0.000 2.211 34 K HA -0.364 3.987 4.320 0.050 0.000 0.203 34 K C 2.070 178.664 176.600 -0.009 0.000 1.050 34 K CA 2.984 59.289 56.287 0.032 0.000 0.945 34 K CB -0.803 31.713 32.500 0.026 0.000 0.732 34 K HN -0.632 7.644 8.250 0.044 0.000 0.451 35 D N 0.674 121.044 120.400 -0.050 0.000 2.162 35 D HA -0.121 4.463 4.640 -0.094 0.000 0.203 35 D C 1.698 177.823 176.300 -0.292 0.000 0.967 35 D CA 2.233 56.142 54.000 -0.151 0.000 0.840 35 D CB 0.158 40.872 40.800 -0.143 0.000 0.972 35 D HN -0.830 7.508 8.370 -0.019 0.021 0.482 36 L N -0.491 120.552 121.223 -0.301 0.000 2.093 36 L HA -0.293 3.786 4.340 -0.436 0.000 0.208 36 L C 1.592 178.427 176.870 -0.058 0.000 1.085 36 L CA 2.707 57.385 54.840 -0.270 0.000 0.755 36 L CB -0.092 41.837 42.059 -0.218 0.000 0.904 36 L HN -0.497 7.607 8.230 -0.211 0.000 0.435 37 L N -4.114 117.128 121.223 0.032 0.000 2.162 37 L HA -0.330 4.091 4.340 0.134 0.000 0.205 37 L C 2.108 179.012 176.870 0.057 0.000 1.086 37 L CA 2.394 57.292 54.840 0.096 0.000 0.778 37 L CB -0.055 42.079 42.059 0.125 0.000 0.928 37 L HN -0.801 7.428 8.230 0.025 0.016 0.446 38 Q N -4.438 115.373 119.800 0.019 0.000 2.364 38 Q HA -0.227 4.135 4.340 0.036 0.000 0.207 38 Q C 1.544 177.550 176.000 0.010 0.000 0.970 38 Q CA 1.958 57.771 55.803 0.017 0.000 0.888 38 Q CB -0.753 27.985 28.738 -0.001 0.000 0.951 38 Q HN -0.565 7.705 8.270 0.000 0.000 0.469 39 T N 1.318 115.860 114.554 -0.020 0.000 2.590 39 T HA -0.205 4.134 4.350 -0.019 0.000 0.257 39 T C 0.844 175.559 174.700 0.024 0.000 1.080 39 T CA 3.120 65.206 62.100 -0.024 0.000 1.180 39 T CB 0.062 68.879 68.868 -0.086 0.000 0.865 39 T HN -0.501 7.563 8.240 -0.044 0.149 0.403 40 E N -0.361 119.863 120.200 0.041 0.000 2.330 40 E HA 0.106 4.499 4.350 0.071 0.000 0.200 40 E C 0.911 177.586 176.600 0.124 0.000 0.922 40 E CA 0.414 56.856 56.400 0.070 0.000 0.935 40 E CB 1.234 30.963 29.700 0.049 0.000 0.917 40 E HN -0.389 7.988 8.360 0.029 0.000 0.491 41 L N 1.372 122.679 121.223 0.140 0.000 2.536 41 L HA 0.141 4.655 4.340 0.290 0.000 0.242 41 L C -1.626 175.440 176.870 0.326 0.000 1.280 41 L CA -1.123 53.865 54.840 0.247 0.000 1.221 41 L CB -1.292 40.863 42.059 0.160 0.000 1.449 41 L HN -0.510 7.787 8.230 0.111 0.000 0.405 42 S N 0.258 116.144 115.700 0.311 0.000 2.565 42 S HA 0.126 4.651 4.470 0.091 0.000 0.274 42 S C 0.474 175.067 174.600 -0.012 0.000 1.309 42 S CA -0.047 58.235 58.200 0.136 0.000 1.043 42 S CB 1.362 64.611 63.200 0.082 0.000 0.939 42 S HN -0.356 8.087 8.310 0.329 0.064 0.504 43 S N 1.639 117.267 115.700 -0.121 0.000 2.829 43 S HA -0.320 4.024 4.470 -0.210 0.000 0.267 43 S C -1.244 173.069 174.600 -0.479 0.000 1.293 43 S CA 1.917 59.919 58.200 -0.329 0.000 1.375 43 S CB -1.374 61.541 63.200 -0.475 0.000 1.700 43 S HN 0.763 9.043 8.310 -0.050 0.000 0.668 44 F N -0.940 119.023 119.950 0.021 0.000 2.387 44 F HA 0.032 4.580 4.527 0.035 0.000 0.278 44 F C -0.549 175.259 175.800 0.013 0.000 1.010 44 F CA 1.943 59.959 58.000 0.027 0.000 1.236 44 F CB 1.280 40.302 39.000 0.036 0.000 1.137 44 F HN -0.991 7.230 8.300 0.075 0.125 0.604 45 L N -2.383 118.972 121.223 0.221 0.000 2.317 45 L HA 0.139 4.523 4.340 0.074 0.000 0.281 45 L C -1.395 175.511 176.870 0.061 0.000 1.024 45 L CA -0.773 54.128 54.840 0.102 0.000 0.810 45 L CB 1.182 43.290 42.059 0.083 0.000 1.240 45 L HN -0.785 7.622 8.230 0.294 0.000 0.427 46 D N 2.151 122.567 120.400 0.027 0.000 2.340 46 D HA 0.295 4.943 4.640 0.013 0.000 0.240 46 D C -0.735 175.572 176.300 0.011 0.000 1.001 46 D CA -0.907 53.099 54.000 0.010 0.000 0.888 46 D CB 2.781 43.575 40.800 -0.010 0.000 1.310 46 D HN 0.090 8.471 8.370 0.019 0.000 0.474 47 V N -6.783 113.137 119.914 0.010 0.000 3.041 47 V HA 0.232 4.364 4.120 0.008 -0.007 0.243 47 V C -0.031 176.066 176.094 0.006 0.000 1.684 47 V CA 0.614 62.921 62.300 0.011 0.000 1.063 47 V CB 1.991 33.828 31.823 0.024 0.000 0.978 47 V HN -0.100 8.041 8.190 0.007 0.053 0.413 48 Q N 1.278 121.081 119.800 0.004 0.000 2.008 48 Q HA -0.147 4.194 4.340 0.003 0.000 0.196 48 Q C 0.750 176.748 176.000 -0.004 0.000 0.973 48 Q CA 2.535 58.339 55.803 0.001 0.000 0.826 48 Q CB -0.559 28.179 28.738 0.001 0.000 0.894 48 Q HN 0.279 8.553 8.270 0.006 0.000 0.439 49 K N -2.057 118.339 120.400 -0.008 0.000 2.155 49 K HA -0.071 4.243 4.320 -0.011 0.000 0.203 49 K C -0.393 176.198 176.600 -0.014 0.000 1.052 49 K CA 1.093 57.372 56.287 -0.013 0.000 0.948 49 K CB -0.171 32.318 32.500 -0.018 0.000 0.728 49 K HN -0.057 8.188 8.250 -0.008 0.000 0.448 50 D N -1.683 118.709 120.400 -0.013 0.000 2.479 50 D HA 0.125 4.755 4.640 -0.017 0.000 0.218 50 D C -0.839 175.455 176.300 -0.009 0.000 1.131 50 D CA -1.663 52.328 54.000 -0.015 0.000 0.916 50 D CB -1.332 39.457 40.800 -0.019 0.000 1.022 50 D HN -0.268 8.080 8.370 -0.012 0.015 0.515 51 A N 3.309 126.124 122.820 -0.008 0.000 1.930 51 A HA -0.294 4.024 4.320 -0.002 0.000 0.217 51 A C 0.470 178.051 177.584 -0.005 0.000 1.175 51 A CA 2.946 54.980 52.037 -0.005 0.000 0.627 51 A CB 0.371 19.369 19.000 -0.005 0.000 0.815 51 A HN -0.238 7.906 8.150 -0.010 0.000 0.443 52 D N -0.938 119.457 120.400 -0.009 0.000 2.149 52 D HA -0.317 4.318 4.640 -0.007 0.000 0.198 52 D C 1.761 178.055 176.300 -0.009 0.000 0.990 52 D CA 3.214 57.208 54.000 -0.009 0.000 0.839 52 D CB -0.838 39.954 40.800 -0.013 0.000 0.948 52 D HN 0.239 8.603 8.370 -0.011 0.000 0.460 53 A N -1.167 121.647 122.820 -0.010 0.000 1.933 53 A HA -0.188 4.125 4.320 -0.012 0.000 0.218 53 A C 2.241 179.824 177.584 -0.002 0.000 1.175 53 A CA 2.981 55.013 52.037 -0.009 0.000 0.628 53 A CB -0.577 18.416 19.000 -0.012 0.000 0.814 53 A HN 0.170 8.303 8.150 -0.012 0.010 0.444 54 V N -1.231 118.684 119.914 0.002 0.000 2.244 54 V HA -0.489 3.639 4.120 0.014 0.000 0.244 54 V C 2.077 178.177 176.094 0.009 0.000 1.042 54 V CA 4.161 66.466 62.300 0.009 0.000 1.006 54 V CB -0.253 31.577 31.823 0.011 0.000 0.641 54 V HN -0.809 7.289 8.190 -0.000 0.092 0.446 55 D N -1.138 119.265 120.400 0.005 0.000 2.117 55 D HA -0.248 4.397 4.640 0.008 0.000 0.198 55 D C 2.782 179.084 176.300 0.004 0.000 0.982 55 D CA 3.470 57.473 54.000 0.005 0.000 0.828 55 D CB -0.435 40.367 40.800 0.003 0.000 0.967 55 D HN -0.580 7.792 8.370 0.003 0.000 0.464 56 K N -0.415 119.986 120.400 0.001 0.000 2.062 56 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 56 K C 2.459 179.060 176.600 0.000 0.000 1.051 56 K CA 2.871 59.157 56.287 -0.001 0.000 0.941 56 K CB 0.109 32.606 32.500 -0.005 0.000 0.719 56 K HN -0.556 7.693 8.250 -0.001 0.000 0.440 57 I N -0.427 120.144 120.570 0.001 0.000 2.296 57 I HA -0.356 3.813 4.170 -0.002 0.000 0.242 57 I C 1.846 177.970 176.117 0.011 0.000 1.087 57 I CA 3.560 64.861 61.300 0.002 0.000 1.393 57 I CB 0.305 38.304 38.000 -0.002 0.000 1.093 57 I HN -0.228 7.983 8.210 0.001 0.000 0.421 58 M N -1.040 118.571 119.600 0.018 0.000 2.117 58 M HA -0.345 4.158 4.480 0.039 0.000 0.262 58 M C 2.054 178.367 176.300 0.023 0.000 1.065 58 M CA 2.284 57.602 55.300 0.029 0.000 1.114 58 M CB -1.133 31.487 32.600 0.034 0.000 1.361 58 M HN -0.195 8.104 8.290 0.016 0.000 0.408 59 K N -2.690 117.719 120.400 0.015 0.000 2.097 59 K HA -0.286 4.041 4.320 0.013 0.000 0.205 59 K C 1.323 177.929 176.600 0.009 0.000 1.050 59 K CA 2.902 59.196 56.287 0.011 0.000 0.938 59 K CB -0.030 32.474 32.500 0.008 0.000 0.718 59 K HN -0.623 7.634 8.250 0.013 0.000 0.442 60 E N -3.595 116.609 120.200 0.007 0.000 2.385 60 E HA -0.087 4.265 4.350 0.004 0.000 0.194 60 E C 1.750 178.353 176.600 0.005 0.000 1.013 60 E CA 1.299 57.702 56.400 0.004 0.000 0.866 60 E CB 0.374 30.075 29.700 0.001 0.000 0.832 60 E HN -0.755 7.609 8.360 0.007 0.000 0.500 61 L N -0.763 120.465 121.223 0.009 0.000 2.313 61 L HA -0.112 4.230 4.340 0.004 0.000 0.214 61 L C 0.488 177.367 176.870 0.015 0.000 1.119 61 L CA 1.923 56.770 54.840 0.011 0.000 0.809 61 L CB 0.386 42.456 42.059 0.018 0.000 0.933 61 L HN 0.207 8.206 8.230 0.012 0.238 0.449 62 D N 0.965 121.376 120.400 0.017 0.000 2.870 62 D HA 0.058 4.858 4.640 0.016 -0.151 0.241 62 D C -0.125 176.179 176.300 0.007 0.000 1.234 62 D CA -0.003 54.006 54.000 0.015 0.000 0.844 62 D CB -2.174 38.638 40.800 0.019 0.000 1.051 62 D HN -0.370 7.981 8.370 0.017 0.029 0.469 63 E N 0.527 120.729 120.200 0.004 0.000 2.370 63 E HA -0.385 3.993 4.350 0.001 -0.027 0.205 63 E C 0.405 177.005 176.600 0.000 0.000 1.037 63 E CA 2.789 59.189 56.400 0.001 0.000 0.845 63 E CB -0.289 29.409 29.700 -0.003 0.000 0.753 63 E HN -0.035 8.126 8.360 0.005 0.202 0.507 64 N N -3.977 114.723 118.700 0.000 0.000 2.398 64 N HA -0.022 4.718 4.740 0.000 0.000 0.188 64 N C -0.044 175.468 175.510 0.003 0.000 1.122 64 N CA -0.108 52.942 53.050 0.001 0.000 0.866 64 N CB 0.508 38.994 38.487 -0.001 0.000 0.970 64 N HN -0.309 7.992 8.380 0.000 0.079 0.462 65 G N 0.294 109.096 108.800 0.004 0.000 2.204 65 G HA2 -0.426 3.537 3.960 0.005 0.000 0.244 65 G HA3 -0.426 3.537 3.960 0.004 0.000 0.244 65 G C -1.518 173.386 174.900 0.006 0.000 1.062 65 G CA 0.153 45.255 45.100 0.005 0.000 0.798 65 G HN 0.570 8.647 8.290 0.004 0.215 0.496 66 D N 0.551 120.955 120.400 0.007 0.000 2.392 66 D HA 0.149 4.793 4.640 0.006 0.000 0.228 66 D C 0.096 176.403 176.300 0.011 0.000 1.074 66 D CA -1.581 52.424 54.000 0.008 0.000 0.838 66 D CB 1.069 41.875 40.800 0.010 0.000 1.067 66 D HN -0.883 7.492 8.370 0.008 0.000 0.511 67 G N 3.327 112.132 108.800 0.008 0.000 2.740 67 G HA2 -0.233 3.734 3.960 0.013 0.000 0.208 67 G HA3 -0.233 3.731 3.960 0.007 0.000 0.208 67 G C -1.307 173.601 174.900 0.013 0.000 1.148 67 G CA 0.722 45.828 45.100 0.010 0.000 0.795 67 G HN 0.325 8.618 8.290 0.005 0.000 0.526 68 E N -2.110 118.099 120.200 0.014 0.000 2.238 68 E HA 0.440 4.901 4.350 0.018 -0.099 0.267 68 E C -1.379 175.243 176.600 0.036 0.000 0.887 68 E CA -1.774 54.637 56.400 0.018 0.000 0.769 68 E CB 3.721 33.424 29.700 0.004 0.000 1.187 68 E HN -1.009 7.486 8.360 0.013 -0.128 0.416 69 V N 4.153 124.102 119.914 0.059 0.000 2.472 69 V HA 0.163 4.642 4.120 0.069 -0.317 0.290 69 V C -0.647 175.523 176.094 0.126 0.000 1.037 69 V CA -2.027 60.329 62.300 0.093 0.000 0.908 69 V CB 1.588 33.496 31.823 0.142 0.000 0.985 69 V HN 0.044 8.155 8.190 0.052 0.109 0.454 70 D N 6.016 126.466 120.400 0.085 0.000 2.348 70 D HA 0.230 4.987 4.640 0.194 0.000 0.249 70 D C 1.437 177.794 176.300 0.095 0.000 1.110 70 D CA -0.468 53.570 54.000 0.062 0.000 0.967 70 D CB 1.787 42.492 40.800 -0.160 0.000 1.139 70 D HN -0.488 8.107 8.370 0.040 -0.201 0.466 71 F N 0.657 120.738 119.950 0.218 0.000 2.126 71 F HA -0.406 4.210 4.527 0.149 0.000 0.299 71 F C 1.451 177.275 175.800 0.040 0.000 1.096 71 F CA 3.568 61.539 58.000 -0.049 0.000 1.255 71 F CB -0.407 38.189 39.000 -0.674 0.000 0.997 71 F HN 0.507 9.037 8.300 0.383 0.000 0.479 72 Q N 0.135 119.269 119.800 -1.111 0.000 2.124 72 Q HA -0.339 3.921 4.340 -0.133 0.000 0.202 72 Q C 2.142 178.051 176.000 -0.151 0.000 0.977 72 Q CA 3.726 59.230 55.803 -0.498 0.000 0.850 72 Q CB -0.732 27.605 28.738 -0.669 0.000 0.901 72 Q HN 0.319 7.100 8.270 -2.470 0.007 0.429 73 E N -1.006 119.120 120.200 -0.125 0.000 2.106 73 E HA -0.315 4.015 4.350 -0.033 0.000 0.192 73 E C 2.232 178.884 176.600 0.087 0.000 0.984 73 E CA 2.524 58.919 56.400 -0.008 0.000 0.806 73 E CB -0.409 29.294 29.700 0.006 0.000 0.750 73 E HN -0.492 7.735 8.360 -0.222 0.000 0.458 74 F N 0.936 120.906 119.950 0.034 0.000 2.134 74 F HA -0.304 4.270 4.527 0.079 0.000 0.299 74 F C 1.621 177.473 175.800 0.086 0.000 1.097 74 F CA 3.208 61.269 58.000 0.101 0.000 1.264 74 F CB 0.505 39.647 39.000 0.237 0.000 1.001 74 F HN -0.497 7.988 8.300 0.310 0.000 0.479 75 V N -0.974 119.089 119.914 0.250 0.000 2.427 75 V HA -0.365 3.814 4.120 0.099 0.000 0.248 75 V C 1.889 177.972 176.094 -0.019 0.000 1.051 75 V CA 3.431 65.802 62.300 0.119 0.000 1.048 75 V CB -0.601 31.331 31.823 0.180 0.000 0.666 75 V HN -0.447 7.945 8.190 0.336 0.000 0.456 76 V N 0.736 120.642 119.914 -0.013 0.000 2.244 76 V HA -0.405 3.706 4.120 -0.015 0.000 0.244 76 V C 2.154 178.212 176.094 -0.060 0.000 1.042 76 V CA 4.595 66.878 62.300 -0.028 0.000 1.006 76 V CB -0.182 31.631 31.823 -0.018 0.000 0.641 76 V HN -0.849 7.350 8.190 0.014 0.000 0.446 77 L N -1.653 119.522 121.223 -0.081 0.000 2.109 77 L HA -0.236 4.071 4.340 -0.056 0.000 0.207 77 L C 1.851 178.637 176.870 -0.140 0.000 1.086 77 L CA 3.347 58.135 54.840 -0.088 0.000 0.760 77 L CB -0.009 42.008 42.059 -0.072 0.000 0.910 77 L HN -0.831 7.358 8.230 -0.069 0.000 0.437 78 V N -1.536 118.216 119.914 -0.270 0.000 2.427 78 V HA -0.436 3.539 4.120 -0.243 0.000 0.248 78 V C 1.899 177.877 176.094 -0.192 0.000 1.051 78 V CA 3.241 65.338 62.300 -0.338 0.000 1.048 78 V CB -1.203 30.131 31.823 -0.816 0.000 0.666 78 V HN -0.534 7.457 8.190 -0.332 0.000 0.456 79 A N -0.715 122.011 122.820 -0.156 0.000 2.066 79 A HA -0.164 4.121 4.320 -0.059 0.000 0.218 79 A C 1.233 178.798 177.584 -0.032 0.000 1.157 79 A CA 2.501 54.497 52.037 -0.067 0.000 0.670 79 A CB -0.991 17.987 19.000 -0.037 0.000 0.804 79 A HN -0.472 7.567 8.150 -0.185 0.000 0.453 80 A N -0.370 122.429 122.820 -0.035 0.000 1.858 80 A HA -0.271 4.053 4.320 0.006 0.000 0.216 80 A C 1.923 179.519 177.584 0.021 0.000 1.190 80 A CA 2.977 55.012 52.037 -0.003 0.000 0.617 80 A CB -0.841 18.155 19.000 -0.008 0.000 0.827 80 A HN -0.550 7.423 8.150 -0.061 0.141 0.443 81 L N -3.589 117.640 121.223 0.010 0.000 2.201 81 L HA -0.319 4.058 4.340 0.063 0.000 0.212 81 L C 2.814 179.730 176.870 0.076 0.000 1.105 81 L CA 2.627 57.492 54.840 0.043 0.000 0.775 81 L CB -0.435 41.635 42.059 0.018 0.000 0.913 81 L HN -0.567 7.650 8.230 -0.021 0.000 0.440 82 T N 2.344 116.927 114.554 0.048 0.000 2.643 82 T HA -0.389 4.031 4.350 0.117 0.000 0.264 82 T C 1.977 176.732 174.700 0.091 0.000 1.045 82 T CA 5.254 67.394 62.100 0.067 0.000 1.155 82 T CB -0.078 68.791 68.868 0.002 0.000 0.863 82 T HN -0.581 7.525 8.240 0.010 0.140 0.420 83 V N 0.788 120.740 119.914 0.063 0.000 2.591 83 V HA -0.280 3.883 4.120 0.072 0.000 0.249 83 V C 1.704 177.857 176.094 0.100 0.000 1.053 83 V CA 3.036 65.377 62.300 0.068 0.000 1.068 83 V CB -0.391 31.453 31.823 0.035 0.000 0.689 83 V HN -0.639 7.575 8.190 0.040 0.000 0.462 84 A N 0.180 123.068 122.820 0.114 0.000 1.858 84 A HA -0.243 4.150 4.320 0.122 0.000 0.216 84 A C 1.541 179.307 177.584 0.302 0.000 1.190 84 A CA 3.356 55.497 52.037 0.172 0.000 0.617 84 A CB -0.906 18.199 19.000 0.174 0.000 0.827 84 A HN -0.066 8.140 8.150 0.093 0.000 0.443 85 C N -2.379 117.081 119.300 0.267 0.000 2.425 85 C HA -0.494 4.179 4.460 0.355 0.000 0.277 85 C C 1.893 177.080 174.990 0.328 0.000 1.280 85 C CA 5.156 64.351 59.018 0.295 0.000 1.744 85 C CB -0.110 27.741 27.740 0.185 0.000 1.989 85 C HN -0.359 7.881 8.230 0.195 0.107 0.491 86 N N -1.003 117.869 118.700 0.286 0.000 2.120 86 N HA -0.385 4.583 4.740 0.380 0.000 0.188 86 N C 0.897 176.574 175.510 0.278 0.000 1.024 86 N CA 3.026 56.262 53.050 0.309 0.000 0.852 86 N CB -0.340 38.292 38.487 0.243 0.000 1.003 86 N HN -0.601 7.920 8.380 0.247 0.007 0.424 87 N N -1.651 117.150 118.700 0.168 0.000 2.104 87 N HA -0.203 4.552 4.740 0.026 0.000 0.190 87 N C 0.950 176.479 175.510 0.032 0.000 1.024 87 N CA 2.304 55.370 53.050 0.027 0.000 0.853 87 N CB -0.056 38.355 38.487 -0.126 0.000 1.008 87 N HN -0.631 7.754 8.380 0.161 0.091 0.424 88 F N -3.195 116.834 119.950 0.131 0.000 2.126 88 F HA -0.288 4.290 4.527 0.085 0.000 0.299 88 F C 0.790 176.719 175.800 0.214 0.000 1.096 88 F CA 2.796 60.864 58.000 0.113 0.000 1.255 88 F CB 0.623 39.655 39.000 0.053 0.000 0.997 88 F HN -0.906 7.586 8.300 0.320 0.000 0.479 89 F N -2.455 117.637 119.950 0.236 0.000 1.422 89 F HA -0.527 4.116 4.527 0.193 0.000 0.095 89 F C 0.515 176.445 175.800 0.215 0.000 0.130 89 F CA 0.874 58.995 58.000 0.202 0.000 0.341 89 F CB -0.231 38.874 39.000 0.175 0.000 1.150 89 F HN -0.772 7.725 8.300 0.470 0.085 0.649 90 W N 1.882 122.837 121.300 -0.574 0.000 2.525 90 W HA -0.284 4.229 4.660 -0.246 0.000 0.259 90 W C 0.925 177.474 176.519 0.050 0.000 1.253 90 W CA 2.553 59.729 57.345 -0.282 0.000 1.262 90 W CB 0.025 29.236 29.460 -0.415 0.000 1.122 90 W HN 0.238 7.364 8.180 -1.755 0.000 0.607 91 E N 1.051 121.458 120.200 0.346 0.000 2.273 91 E HA -0.435 4.016 4.350 0.168 0.000 0.198 91 E C 0.843 177.360 176.600 -0.138 0.000 1.002 91 E CA 2.524 59.009 56.400 0.142 0.000 0.828 91 E CB -0.778 29.069 29.700 0.245 0.000 0.747 91 E HN 0.085 8.789 8.360 0.662 0.053 0.491 92 N N -2.144 116.491 118.700 -0.108 0.000 2.461 92 N HA -0.073 4.639 4.740 -0.046 0.000 0.188 92 N C 0.004 175.317 175.510 -0.329 0.000 1.134 92 N CA -0.086 52.900 53.050 -0.108 0.000 0.878 92 N CB 0.491 39.011 38.487 0.055 0.000 0.972 92 N HN -0.593 7.739 8.380 -0.011 0.042 0.456 93 S N 0.000 115.282 115.700 -0.696 0.000 2.498 93 S HA 0.000 4.159 4.470 -0.519 0.000 0.327 93 S CA 0.000 57.711 58.200 -0.815 0.000 1.107 93 S CB 0.000 62.139 63.200 -1.768 0.000 0.593 93 S HN 0.000 7.564 8.310 -0.876 0.220 0.517