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 2k0n_1_A DATA FIRST_RESID 6 DATA SEQUENCE VQDKDTLSNA ERAKNVNGLL QVLMDINTLN GGSSDTADKI RIHAKNFEAA DATA SEQUENCE LFAKSSSKKE YMDSMNEKVA VMRNTYNTRK NAVTA 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 6 V HA 0.000 4.105 4.120 -0.025 0.000 0.244 6 V C 0.000 176.075 176.094 -0.032 0.000 1.182 6 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 6 V CB 0.000 31.801 31.823 -0.037 0.000 1.184 7 Q N -2.508 117.268 119.800 -0.041 0.000 2.451 7 Q HA 0.047 4.371 4.340 -0.027 0.000 0.216 7 Q C -0.544 175.431 176.000 -0.042 0.000 0.746 7 Q CA 0.830 56.613 55.803 -0.033 0.000 0.940 7 Q CB 2.080 30.803 28.738 -0.025 0.000 1.311 7 Q HN 0.019 8.257 8.270 -0.053 0.000 0.481 8 D N -2.734 117.633 120.400 -0.055 0.000 2.470 8 D HA 0.148 4.755 4.640 -0.054 0.000 0.238 8 D C -0.029 176.205 176.300 -0.110 0.000 1.054 8 D CA 1.485 55.446 54.000 -0.064 0.000 0.896 8 D CB 1.872 42.643 40.800 -0.049 0.000 1.118 8 D HN 0.288 8.624 8.370 -0.056 0.000 0.497 9 K N -2.779 117.537 120.400 -0.139 0.000 2.228 9 K HA -0.207 3.931 4.320 -0.304 0.000 0.202 9 K C 1.003 177.432 176.600 -0.285 0.000 1.051 9 K CA 2.156 58.291 56.287 -0.254 0.000 0.960 9 K CB -0.573 31.781 32.500 -0.243 0.000 0.743 9 K HN 0.061 8.246 8.250 -0.108 0.000 0.458 10 D N -1.782 118.523 120.400 -0.158 0.000 2.289 10 D HA -0.146 4.438 4.640 -0.094 0.000 0.207 10 D C 0.549 176.827 176.300 -0.037 0.000 0.966 10 D CA 1.637 55.586 54.000 -0.085 0.000 0.868 10 D CB -0.828 39.946 40.800 -0.043 0.000 0.943 10 D HN -0.017 8.256 8.370 -0.122 0.024 0.514 11 T N -1.408 113.113 114.554 -0.054 0.000 3.188 11 T HA -0.000 4.342 4.350 -0.012 0.000 0.250 11 T C -0.101 174.576 174.700 -0.038 0.000 1.077 11 T CA -0.691 61.390 62.100 -0.031 0.000 0.967 11 T CB -0.427 68.423 68.868 -0.030 0.000 1.006 11 T HN -0.364 7.702 8.240 -0.076 0.128 0.552 12 L N 0.663 121.846 121.223 -0.066 0.000 2.482 12 L HA -0.149 4.137 4.340 -0.089 0.000 0.273 12 L C -0.277 176.585 176.870 -0.013 0.000 1.228 12 L CA 0.986 55.779 54.840 -0.078 0.000 0.827 12 L CB 0.322 42.275 42.059 -0.177 0.000 1.099 12 L HN -0.875 7.210 8.230 -0.091 0.090 0.494 13 S N 1.601 117.291 115.700 -0.017 0.000 2.745 13 S HA 0.176 4.652 4.470 0.009 0.000 0.292 13 S C 0.445 175.054 174.600 0.016 0.000 1.127 13 S CA -0.917 57.285 58.200 0.004 0.000 1.007 13 S CB 1.351 64.551 63.200 -0.001 0.000 1.165 13 S HN -0.144 8.143 8.310 -0.038 0.000 0.544 14 N N 0.395 119.103 118.700 0.014 0.000 2.409 14 N HA -0.138 4.611 4.740 0.015 0.000 0.179 14 N C 1.692 177.217 175.510 0.025 0.000 1.032 14 N CA 1.727 54.786 53.050 0.015 0.000 0.898 14 N CB 0.206 38.697 38.487 0.006 0.000 0.971 14 N HN 0.386 8.772 8.380 0.010 0.000 0.441 15 A N -0.287 122.546 122.820 0.023 0.000 1.865 15 A HA -0.263 4.074 4.320 0.029 0.000 0.217 15 A C 1.777 179.393 177.584 0.053 0.000 1.191 15 A CA 3.207 55.263 52.037 0.031 0.000 0.623 15 A CB -0.895 18.119 19.000 0.023 0.000 0.826 15 A HN 0.251 8.375 8.150 0.016 0.036 0.444 16 E N -2.844 117.389 120.200 0.055 0.000 2.219 16 E HA -0.432 3.999 4.350 0.134 0.000 0.198 16 E C 2.466 179.176 176.600 0.184 0.000 0.998 16 E CA 3.009 59.476 56.400 0.111 0.000 0.818 16 E CB -0.625 29.078 29.700 0.006 0.000 0.741 16 E HN 0.484 8.861 8.360 0.028 0.000 0.477 17 R N -1.109 119.468 120.500 0.128 0.000 2.062 17 R HA -0.182 4.280 4.340 0.203 0.000 0.231 17 R C 2.405 178.761 176.300 0.094 0.000 1.136 17 R CA 3.179 59.354 56.100 0.125 0.000 0.948 17 R CB -0.201 30.126 30.300 0.046 0.000 0.845 17 R HN -0.837 7.341 8.270 0.081 0.141 0.430 18 A N -1.296 121.561 122.820 0.063 0.000 1.969 18 A HA -0.172 4.171 4.320 0.039 0.000 0.218 18 A C 1.893 179.509 177.584 0.053 0.000 1.169 18 A CA 2.913 54.978 52.037 0.046 0.000 0.635 18 A CB -0.762 18.256 19.000 0.031 0.000 0.810 18 A HN -0.008 8.175 8.150 0.055 0.000 0.445 19 K N -1.419 119.023 120.400 0.069 0.000 2.044 19 K HA -0.316 4.031 4.320 0.046 0.000 0.204 19 K C 1.729 178.372 176.600 0.072 0.000 1.049 19 K CA 3.244 59.570 56.287 0.066 0.000 0.945 19 K CB 0.071 32.615 32.500 0.074 0.000 0.724 19 K HN 0.137 8.417 8.250 0.079 0.017 0.440 20 N N -0.350 118.421 118.700 0.119 0.000 2.036 20 N HA -0.281 4.492 4.740 0.056 0.000 0.195 20 N C 2.092 177.634 175.510 0.054 0.000 1.037 20 N CA 3.153 56.263 53.050 0.099 0.000 0.855 20 N CB -0.333 38.277 38.487 0.205 0.000 1.033 20 N HN -0.006 8.351 8.380 0.160 0.119 0.423 21 V N -0.550 119.406 119.914 0.070 0.000 2.295 21 V HA -0.467 3.687 4.120 0.055 0.000 0.246 21 V C 1.375 177.487 176.094 0.030 0.000 1.049 21 V CA 4.103 66.434 62.300 0.051 0.000 1.024 21 V CB -0.524 31.329 31.823 0.051 0.000 0.648 21 V HN -0.207 8.038 8.190 0.091 0.000 0.447 22 N N -0.394 118.323 118.700 0.028 0.000 2.069 22 N HA -0.420 4.328 4.740 0.013 0.000 0.191 22 N C 1.755 177.267 175.510 0.004 0.000 1.031 22 N CA 3.548 56.607 53.050 0.016 0.000 0.852 22 N CB -0.048 38.450 38.487 0.018 0.000 1.018 22 N HN -0.348 8.054 8.380 0.038 0.000 0.423 23 G N -0.512 108.289 108.800 0.002 0.000 2.404 23 G HA2 -0.242 3.710 3.960 -0.014 0.000 0.215 23 G HA3 -0.242 3.709 3.960 -0.016 0.000 0.215 23 G C 1.487 176.365 174.900 -0.037 0.000 1.174 23 G CA 1.854 46.944 45.100 -0.015 0.000 0.780 23 G HN 0.324 8.515 8.290 0.014 0.107 0.537 24 L N 1.836 123.035 121.223 -0.041 0.000 2.046 24 L HA -0.361 3.910 4.340 -0.115 0.000 0.208 24 L C 2.034 178.882 176.870 -0.036 0.000 1.077 24 L CA 2.783 57.582 54.840 -0.068 0.000 0.747 24 L CB -0.098 41.926 42.059 -0.057 0.000 0.896 24 L HN 0.009 8.225 8.230 -0.023 0.000 0.432 25 L N -0.833 120.386 121.223 -0.006 0.000 2.017 25 L HA -0.451 3.901 4.340 0.021 0.000 0.208 25 L C 1.843 178.696 176.870 -0.028 0.000 1.073 25 L CA 4.082 58.923 54.840 0.001 0.000 0.745 25 L CB -0.129 41.936 42.059 0.009 0.000 0.894 25 L HN 0.521 8.644 8.230 0.000 0.108 0.432 26 Q N -2.184 117.595 119.800 -0.035 0.000 2.096 26 Q HA -0.361 3.944 4.340 -0.057 0.000 0.204 26 Q C 2.885 178.831 176.000 -0.091 0.000 0.982 26 Q CA 3.062 58.833 55.803 -0.054 0.000 0.850 26 Q CB -0.097 28.620 28.738 -0.036 0.000 0.901 26 Q HN -0.387 7.868 8.270 -0.025 0.000 0.422 27 V N 0.620 120.486 119.914 -0.080 0.000 2.255 27 V HA -0.369 3.690 4.120 -0.101 0.000 0.243 27 V C 2.080 178.106 176.094 -0.115 0.000 1.038 27 V CA 3.509 65.752 62.300 -0.095 0.000 1.008 27 V CB -0.208 31.566 31.823 -0.081 0.000 0.645 27 V HN -0.375 7.770 8.190 -0.064 0.007 0.449 28 L N -0.989 120.185 121.223 -0.081 0.000 2.013 28 L HA -0.431 3.878 4.340 -0.052 0.000 0.212 28 L C 2.291 179.130 176.870 -0.051 0.000 1.073 28 L CA 4.015 58.830 54.840 -0.043 0.000 0.753 28 L CB -0.755 41.324 42.059 0.033 0.000 0.890 28 L HN 0.453 8.530 8.230 -0.076 0.108 0.432 29 M N -3.385 116.176 119.600 -0.065 0.000 2.229 29 M HA -0.394 4.063 4.480 -0.039 0.000 0.264 29 M C 1.557 177.741 176.300 -0.193 0.000 1.063 29 M CA 4.130 59.380 55.300 -0.083 0.000 1.114 29 M CB -0.710 31.851 32.600 -0.065 0.000 1.387 29 M HN 0.474 8.617 8.290 -0.056 0.114 0.420 30 D N 1.066 121.270 120.400 -0.327 0.000 2.084 30 D HA -0.253 3.949 4.640 -0.729 0.000 0.194 30 D C 2.501 178.307 176.300 -0.825 0.000 0.990 30 D CA 3.525 57.059 54.000 -0.776 0.000 0.826 30 D CB -0.148 40.093 40.800 -0.932 0.000 0.971 30 D HN -0.685 7.393 8.370 -0.250 0.143 0.453 31 I N -0.792 119.569 120.570 -0.350 0.000 2.500 31 I HA -0.404 3.869 4.170 0.172 0.000 0.252 31 I C 0.846 176.961 176.117 -0.002 0.000 1.142 31 I CA 2.682 63.968 61.300 -0.024 0.000 1.451 31 I CB 0.130 38.161 38.000 0.052 0.000 1.093 31 I HN -0.396 7.655 8.210 -0.265 0.000 0.430 32 N N -0.526 118.153 118.700 -0.035 0.000 2.331 32 N HA -0.224 4.536 4.740 0.034 0.000 0.180 32 N C 2.017 177.529 175.510 0.002 0.000 1.019 32 N CA 3.437 56.492 53.050 0.010 0.000 0.881 32 N CB 0.332 38.841 38.487 0.036 0.000 0.972 32 N HN 0.142 8.478 8.380 -0.073 0.000 0.435 33 T N 0.955 115.484 114.554 -0.042 0.000 3.009 33 T HA -0.169 4.179 4.350 -0.004 0.000 0.258 33 T C 1.196 175.912 174.700 0.028 0.000 1.063 33 T CA 3.429 65.516 62.100 -0.023 0.000 1.139 33 T CB 0.343 69.173 68.868 -0.064 0.000 0.890 33 T HN -0.100 7.862 8.240 -0.104 0.215 0.471 34 L N -0.049 121.216 121.223 0.070 0.000 2.083 34 L HA -0.238 4.215 4.340 0.188 0.000 0.209 34 L C -0.151 176.780 176.870 0.102 0.000 1.083 34 L CA 2.460 57.404 54.840 0.173 0.000 0.752 34 L CB 0.191 42.464 42.059 0.356 0.000 0.899 34 L HN -0.563 7.585 8.230 0.017 0.092 0.433 35 N N -3.706 115.040 118.700 0.077 0.000 2.300 35 N HA -0.002 4.766 4.740 0.047 0.000 0.231 35 N C -0.815 174.723 175.510 0.047 0.000 1.406 35 N CA 0.327 53.410 53.050 0.055 0.000 1.064 35 N CB 1.040 39.558 38.487 0.053 0.000 1.280 35 N HN -0.720 7.695 8.380 0.075 0.009 0.547 36 G N -1.029 107.798 108.800 0.045 0.000 3.088 36 G HA2 0.195 4.183 3.960 0.047 0.000 0.217 36 G HA3 0.195 4.202 3.960 0.049 -0.017 0.217 36 G C -1.049 173.876 174.900 0.042 0.000 1.159 36 G CA -0.342 44.785 45.100 0.046 0.000 0.760 36 G HN 0.039 8.263 8.290 0.044 0.092 0.550 37 G N -0.684 108.135 108.800 0.033 0.000 3.465 37 G HA2 -0.283 3.691 3.960 0.024 0.000 0.196 37 G HA3 -0.283 3.693 3.960 0.027 0.000 0.196 37 G C 0.006 174.917 174.900 0.020 0.000 1.170 37 G CA 0.075 45.191 45.100 0.026 0.000 0.887 37 G HN -0.683 7.564 8.290 0.033 0.063 0.444 38 S N -0.582 115.129 115.700 0.018 0.000 1.577 38 S HA -0.584 3.889 4.470 0.006 0.000 0.240 38 S C 0.915 175.519 174.600 0.007 0.000 0.755 38 S CA 2.605 60.811 58.200 0.011 0.000 1.398 38 S CB -1.570 61.638 63.200 0.013 0.000 1.552 38 S HN 0.139 8.461 8.310 0.020 0.000 0.510 39 S N 1.765 117.470 115.700 0.008 0.000 2.355 39 S HA -0.156 4.316 4.470 0.003 0.000 0.222 39 S C 1.050 175.652 174.600 0.002 0.000 1.031 39 S CA 3.122 61.325 58.200 0.004 0.000 0.993 39 S CB 0.364 63.567 63.200 0.005 0.000 0.859 39 S HN 0.186 8.433 8.310 0.010 0.069 0.453 40 D N -0.474 119.928 120.400 0.005 0.000 2.349 40 D HA 0.048 4.685 4.640 -0.005 0.000 0.224 40 D C 1.511 177.813 176.300 0.004 0.000 1.029 40 D CA 1.433 55.434 54.000 0.001 0.000 0.879 40 D CB -0.083 40.718 40.800 0.002 0.000 0.906 40 D HN 0.262 8.637 8.370 0.008 0.000 0.528 41 T N 1.924 116.484 114.554 0.011 0.000 2.607 41 T HA -0.448 4.124 4.350 0.036 -0.200 0.267 41 T C 1.523 176.230 174.700 0.012 0.000 1.049 41 T CA 4.532 66.643 62.100 0.018 0.000 1.162 41 T CB -0.042 68.831 68.868 0.009 0.000 0.863 41 T HN -0.097 7.939 8.240 0.009 0.210 0.424 42 A N -0.669 122.152 122.820 0.001 0.000 1.971 42 A HA -0.340 3.980 4.320 0.000 0.000 0.222 42 A C 2.106 179.683 177.584 -0.011 0.000 1.182 42 A CA 3.105 55.140 52.037 -0.003 0.000 0.649 42 A CB -1.034 17.962 19.000 -0.006 0.000 0.818 42 A HN 0.414 8.564 8.150 -0.000 0.000 0.458 43 D N -1.806 118.581 120.400 -0.021 0.000 2.137 43 D HA -0.138 4.476 4.640 -0.044 0.000 0.202 43 D C 2.304 178.553 176.300 -0.086 0.000 0.970 43 D CA 3.116 57.088 54.000 -0.046 0.000 0.837 43 D CB 0.141 40.914 40.800 -0.045 0.000 0.981 43 D HN -0.497 7.743 8.370 -0.015 0.121 0.475 44 K N 0.602 120.961 120.400 -0.069 0.000 2.002 44 K HA -0.272 3.835 4.320 -0.355 0.000 0.209 44 K C 2.662 179.229 176.600 -0.054 0.000 1.048 44 K CA 3.508 59.717 56.287 -0.130 0.000 0.930 44 K CB 0.058 32.605 32.500 0.079 0.000 0.714 44 K HN -0.024 8.134 8.250 -0.027 0.076 0.438 45 I N -3.053 117.569 120.570 0.086 0.000 2.361 45 I HA -0.322 3.997 4.170 0.248 0.000 0.251 45 I C 1.902 178.067 176.117 0.079 0.000 1.133 45 I CA 1.136 62.515 61.300 0.131 0.000 1.413 45 I CB -1.798 36.248 38.000 0.077 0.000 1.073 45 I HN 0.523 8.663 8.210 0.065 0.108 0.424 46 R N 1.184 121.691 120.500 0.011 0.000 2.070 46 R HA -0.276 4.074 4.340 0.016 0.000 0.233 46 R C 2.372 178.662 176.300 -0.016 0.000 1.137 46 R CA 3.713 59.811 56.100 -0.003 0.000 0.945 46 R CB -0.152 30.133 30.300 -0.024 0.000 0.845 46 R HN -0.565 7.589 8.270 -0.007 0.112 0.430 47 I N -4.030 116.488 120.570 -0.086 0.000 2.406 47 I HA -0.232 3.897 4.170 -0.068 0.000 0.249 47 I C 2.060 178.133 176.117 -0.073 0.000 1.122 47 I CA 3.410 64.640 61.300 -0.116 0.000 1.431 47 I CB -0.577 37.301 38.000 -0.204 0.000 1.087 47 I HN -0.344 7.789 8.210 -0.128 0.000 0.424 48 H N 0.929 120.004 119.070 0.007 0.000 2.293 48 H HA -0.275 4.200 4.556 -0.135 0.000 0.300 48 H C 2.343 177.786 175.328 0.191 0.000 1.082 48 H CA 3.238 59.305 56.048 0.031 0.000 1.308 48 H CB -0.650 29.195 29.762 0.139 0.000 1.375 48 H HN 0.480 8.567 8.280 -0.143 0.107 0.495 49 A N -1.023 121.997 122.820 0.335 0.000 1.858 49 A HA -0.409 4.141 4.320 0.383 0.000 0.216 49 A C 1.844 179.549 177.584 0.202 0.000 1.190 49 A CA 3.546 55.750 52.037 0.278 0.000 0.617 49 A CB -0.779 18.312 19.000 0.152 0.000 0.827 49 A HN 0.486 8.673 8.150 0.270 0.125 0.443 50 K N -1.660 118.806 120.400 0.111 0.000 2.032 50 K HA -0.225 4.398 4.320 0.063 -0.265 0.209 50 K C 2.622 179.258 176.600 0.060 0.000 1.048 50 K CA 2.676 59.001 56.287 0.063 0.000 0.927 50 K CB -0.527 31.985 32.500 0.020 0.000 0.712 50 K HN -0.438 7.867 8.250 0.092 0.000 0.441 51 N N -1.002 117.715 118.700 0.027 0.000 2.244 51 N HA -0.221 4.509 4.740 -0.016 0.000 0.183 51 N C 2.378 177.882 175.510 -0.009 0.000 1.016 51 N CA 2.589 55.621 53.050 -0.031 0.000 0.866 51 N CB -0.221 38.198 38.487 -0.113 0.000 0.980 51 N HN -0.261 8.023 8.380 0.023 0.110 0.430 52 F N 0.181 120.162 119.950 0.052 0.000 2.084 52 F HA -0.302 4.244 4.527 0.032 0.000 0.296 52 F C 1.550 177.372 175.800 0.037 0.000 1.111 52 F CA 3.297 61.319 58.000 0.035 0.000 1.224 52 F CB 0.004 39.018 39.000 0.022 0.000 0.991 52 F HN 0.125 8.318 8.300 0.177 0.213 0.471 53 E N -1.375 118.979 120.200 0.257 0.000 2.160 53 E HA -0.511 3.940 4.350 0.168 0.000 0.195 53 E C 2.257 178.986 176.600 0.216 0.000 0.991 53 E CA 3.195 59.711 56.400 0.194 0.000 0.810 53 E CB -0.762 29.029 29.700 0.151 0.000 0.742 53 E HN 0.531 9.049 8.360 0.263 0.000 0.466 54 A N -1.680 121.229 122.820 0.149 0.000 1.968 54 A HA -0.132 4.259 4.320 0.118 0.000 0.217 54 A C 1.782 179.467 177.584 0.168 0.000 1.169 54 A CA 2.543 54.655 52.037 0.125 0.000 0.638 54 A CB -0.912 18.119 19.000 0.051 0.000 0.812 54 A HN -0.147 8.058 8.150 0.127 0.021 0.446 55 A N -0.199 122.710 122.820 0.148 0.000 1.874 55 A HA -0.132 4.252 4.320 0.106 0.000 0.214 55 A C 2.026 179.704 177.584 0.157 0.000 1.189 55 A CA 2.765 54.880 52.037 0.130 0.000 0.615 55 A CB -0.430 18.628 19.000 0.096 0.000 0.830 55 A HN -0.593 7.507 8.150 0.147 0.137 0.443 56 L N -4.535 116.790 121.223 0.170 0.000 2.141 56 L HA -0.184 4.202 4.340 0.077 0.000 0.209 56 L C 1.659 178.645 176.870 0.194 0.000 1.094 56 L CA 3.034 57.937 54.840 0.105 0.000 0.763 56 L CB -0.968 41.072 42.059 -0.031 0.000 0.908 56 L HN -0.007 8.339 8.230 0.192 0.000 0.437 57 F N -0.051 120.004 119.950 0.175 0.000 2.118 57 F HA -0.396 4.406 4.527 0.458 0.000 0.293 57 F C 0.930 176.821 175.800 0.152 0.000 1.102 57 F CA 2.707 60.870 58.000 0.272 0.000 1.247 57 F CB 0.672 39.827 39.000 0.258 0.000 1.017 57 F HN -0.601 7.925 8.300 0.408 0.018 0.475 58 A N -2.126 120.948 122.820 0.423 0.000 1.972 58 A HA -0.330 4.183 4.320 0.322 0.000 0.219 58 A C 1.398 179.061 177.584 0.131 0.000 1.169 58 A CA 2.730 54.926 52.037 0.266 0.000 0.635 58 A CB -0.439 18.678 19.000 0.194 0.000 0.810 58 A HN -0.178 8.109 8.150 0.415 0.111 0.446 59 K N -3.197 117.271 120.400 0.112 0.000 2.393 59 K HA -0.039 4.313 4.320 0.053 0.000 0.193 59 K C -0.254 176.369 176.600 0.039 0.000 1.026 59 K CA -0.238 56.088 56.287 0.065 0.000 1.064 59 K CB 0.248 32.786 32.500 0.063 0.000 0.833 59 K HN -0.268 7.952 8.250 0.147 0.118 0.521 60 S N -0.473 115.247 115.700 0.033 0.000 2.596 60 S HA -0.169 4.300 4.470 0.033 0.021 0.298 60 S C 0.314 174.896 174.600 -0.029 0.000 1.255 60 S CA 0.987 59.190 58.200 0.005 0.000 1.083 60 S CB 1.003 64.186 63.200 -0.029 0.000 0.837 60 S HN -0.905 7.247 8.310 0.060 0.195 0.499 61 S N 5.754 121.448 115.700 -0.010 0.000 2.503 61 S HA -0.031 4.427 4.470 -0.021 0.000 0.217 61 S C -0.990 173.594 174.600 -0.027 0.000 0.999 61 S CA 1.430 59.621 58.200 -0.016 0.000 0.914 61 S CB 0.040 63.238 63.200 -0.004 0.000 0.782 61 S HN 0.558 8.871 8.310 0.005 0.000 0.520 62 S N -3.854 111.832 115.700 -0.024 0.000 2.656 62 S HA 0.079 4.515 4.470 -0.056 0.000 0.265 62 S C -0.919 173.674 174.600 -0.011 0.000 1.110 62 S CA -0.457 57.725 58.200 -0.031 0.000 0.821 62 S CB 1.266 64.456 63.200 -0.017 0.000 1.099 62 S HN -0.648 7.621 8.310 -0.008 0.035 0.471 63 K N 2.531 122.915 120.400 -0.026 0.000 2.160 63 K HA -0.401 3.903 4.320 -0.027 0.000 0.206 63 K C 1.635 178.268 176.600 0.054 0.000 1.047 63 K CA 3.582 59.866 56.287 -0.005 0.000 0.930 63 K CB -0.385 32.101 32.500 -0.024 0.000 0.720 63 K HN 0.768 8.994 8.250 -0.039 0.000 0.450 64 K N -2.815 117.604 120.400 0.032 0.000 2.167 64 K HA -0.111 4.232 4.320 0.038 0.000 0.203 64 K C 1.805 178.428 176.600 0.038 0.000 1.052 64 K CA 2.143 58.450 56.287 0.033 0.000 0.956 64 K CB -1.069 31.440 32.500 0.015 0.000 0.735 64 K HN 0.095 8.329 8.250 0.014 0.024 0.451 65 E N 0.232 120.455 120.200 0.038 0.000 2.152 65 E HA -0.191 4.167 4.350 0.014 0.000 0.192 65 E C 2.097 178.725 176.600 0.047 0.000 0.983 65 E CA 3.085 59.503 56.400 0.030 0.000 0.818 65 E CB -0.345 29.367 29.700 0.020 0.000 0.758 65 E HN -0.572 7.697 8.360 0.032 0.109 0.467 66 Y N 1.257 121.528 120.300 -0.049 0.000 2.133 66 Y HA -0.321 4.207 4.550 -0.036 0.000 0.287 66 Y C 1.523 177.414 175.900 -0.015 0.000 1.134 66 Y CA 3.770 61.844 58.100 -0.044 0.000 1.133 66 Y CB 0.644 39.054 38.460 -0.083 0.000 0.987 66 Y HN 0.167 8.530 8.280 0.169 0.018 0.502 67 M N -3.702 115.980 119.600 0.137 0.000 2.117 67 M HA -0.452 4.032 4.480 0.006 0.000 0.262 67 M C 1.901 178.171 176.300 -0.051 0.000 1.065 67 M CA 3.706 59.031 55.300 0.042 0.000 1.114 67 M CB -0.454 32.205 32.600 0.098 0.000 1.361 67 M HN -0.627 7.809 8.290 0.243 0.000 0.408 68 D N -1.031 119.351 120.400 -0.029 0.000 2.219 68 D HA -0.178 4.440 4.640 -0.036 0.000 0.205 68 D C 2.558 178.815 176.300 -0.072 0.000 0.970 68 D CA 3.010 56.986 54.000 -0.040 0.000 0.851 68 D CB -0.216 40.574 40.800 -0.018 0.000 0.943 68 D HN -0.305 8.067 8.370 0.004 0.000 0.488 69 S N 0.428 116.065 115.700 -0.104 0.000 2.345 69 S HA -0.182 4.244 4.470 -0.073 0.000 0.219 69 S C 1.882 176.381 174.600 -0.168 0.000 1.031 69 S CA 3.713 61.842 58.200 -0.119 0.000 0.984 69 S CB 0.261 63.386 63.200 -0.125 0.000 0.874 69 S HN -0.493 7.615 8.310 -0.107 0.138 0.451 70 M N -0.288 119.158 119.600 -0.257 0.000 2.132 70 M HA -0.266 4.061 4.480 -0.255 0.000 0.263 70 M C 1.615 177.804 176.300 -0.184 0.000 1.065 70 M CA 3.426 58.575 55.300 -0.252 0.000 1.122 70 M CB -0.595 31.819 32.600 -0.309 0.000 1.365 70 M HN -0.211 7.874 8.290 -0.341 0.000 0.411 71 N N -0.701 117.917 118.700 -0.137 0.000 2.272 71 N HA -0.305 4.383 4.740 -0.086 0.000 0.185 71 N C 2.384 177.839 175.510 -0.093 0.000 1.014 71 N CA 3.320 56.315 53.050 -0.092 0.000 0.870 71 N CB -0.330 38.122 38.487 -0.059 0.000 0.975 71 N HN 0.168 8.463 8.380 -0.142 0.000 0.433 72 E N -0.311 119.828 120.200 -0.101 0.000 2.076 72 E HA -0.321 3.989 4.350 -0.068 0.000 0.190 72 E C 2.062 178.589 176.600 -0.122 0.000 0.979 72 E CA 2.946 59.294 56.400 -0.088 0.000 0.807 72 E CB -0.026 29.634 29.700 -0.067 0.000 0.761 72 E HN -0.533 7.633 8.360 -0.109 0.128 0.454 73 K N -1.026 119.260 120.400 -0.191 0.000 2.097 73 K HA -0.177 3.989 4.320 -0.258 0.000 0.205 73 K C 2.853 179.281 176.600 -0.286 0.000 1.050 73 K CA 2.529 58.627 56.287 -0.315 0.000 0.938 73 K CB -0.298 31.852 32.500 -0.583 0.000 0.718 73 K HN -0.378 7.683 8.250 -0.190 0.076 0.442 74 V N -3.749 116.033 119.914 -0.219 0.000 2.488 74 V HA -0.133 3.882 4.120 -0.176 0.000 0.246 74 V C 1.556 177.594 176.094 -0.093 0.000 1.046 74 V CA 2.678 64.885 62.300 -0.155 0.000 1.053 74 V CB -1.599 30.151 31.823 -0.121 0.000 0.679 74 V HN 0.101 8.167 8.190 -0.206 0.000 0.458 75 A N 0.663 123.434 122.820 -0.081 0.000 1.930 75 A HA -0.241 4.059 4.320 -0.034 0.000 0.217 75 A C 2.157 179.717 177.584 -0.040 0.000 1.175 75 A CA 2.993 55.001 52.037 -0.048 0.000 0.627 75 A CB -0.753 18.221 19.000 -0.044 0.000 0.815 75 A HN -0.331 7.761 8.150 -0.097 0.000 0.443 76 V N -0.767 119.113 119.914 -0.057 0.000 2.407 76 V HA -0.319 3.786 4.120 -0.026 0.000 0.245 76 V C 1.554 177.628 176.094 -0.032 0.000 1.041 76 V CA 3.597 65.872 62.300 -0.041 0.000 1.040 76 V CB 0.320 32.116 31.823 -0.046 0.000 0.671 76 V HN -0.251 7.891 8.190 -0.080 0.000 0.455 77 M N -0.552 119.012 119.600 -0.061 0.000 2.077 77 M HA -0.191 4.275 4.480 -0.025 0.000 0.261 77 M C 2.901 179.211 176.300 0.016 0.000 1.070 77 M CA 2.320 57.595 55.300 -0.043 0.000 1.125 77 M CB -1.051 31.486 32.600 -0.105 0.000 1.339 77 M HN -0.446 7.784 8.290 -0.100 0.000 0.409 78 R N -1.006 119.502 120.500 0.013 0.000 2.105 78 R HA -0.400 4.024 4.340 0.139 0.000 0.239 78 R C 1.881 178.250 176.300 0.116 0.000 1.135 78 R CA 3.919 60.073 56.100 0.089 0.000 0.967 78 R CB -0.225 30.105 30.300 0.051 0.000 0.861 78 R HN 0.376 8.514 8.270 -0.029 0.115 0.442 79 N N -1.768 116.959 118.700 0.045 0.000 2.084 79 N HA -0.229 4.519 4.740 0.013 0.000 0.190 79 N C 1.923 177.445 175.510 0.022 0.000 1.030 79 N CA 2.973 56.036 53.050 0.021 0.000 0.849 79 N CB -0.494 37.993 38.487 0.000 0.000 1.012 79 N HN -0.424 7.958 8.380 0.020 0.010 0.423 80 T N -0.168 114.409 114.554 0.037 0.000 2.929 80 T HA -0.280 4.078 4.350 0.015 0.000 0.271 80 T C 1.724 176.468 174.700 0.074 0.000 1.085 80 T CA 3.895 66.019 62.100 0.039 0.000 1.125 80 T CB -0.320 68.570 68.868 0.037 0.000 0.874 80 T HN -0.165 8.095 8.240 0.034 0.000 0.494 81 Y N 3.685 123.975 120.300 -0.016 0.000 2.184 81 Y HA -0.251 4.294 4.550 -0.008 0.000 0.290 81 Y C 0.886 176.781 175.900 -0.009 0.000 1.129 81 Y CA 2.922 61.016 58.100 -0.011 0.000 1.144 81 Y CB 0.089 38.541 38.460 -0.012 0.000 0.995 81 Y HN -0.945 7.298 8.280 0.196 0.155 0.513 82 N N -2.041 116.450 118.700 -0.348 0.000 2.409 82 N HA -0.116 4.201 4.740 -0.704 0.000 0.179 82 N C 2.226 177.605 175.510 -0.219 0.000 1.032 82 N CA 2.769 55.569 53.050 -0.417 0.000 0.898 82 N CB 0.242 38.594 38.487 -0.225 0.000 0.971 82 N HN -0.321 8.014 8.380 -0.075 0.000 0.441 83 T N 2.696 117.177 114.554 -0.122 0.000 2.894 83 T HA -0.161 4.144 4.350 -0.075 0.000 0.258 83 T C 1.511 176.171 174.700 -0.066 0.000 1.043 83 T CA 3.773 65.829 62.100 -0.074 0.000 1.141 83 T CB -0.024 68.821 68.868 -0.038 0.000 0.873 83 T HN 0.264 8.417 8.240 -0.091 0.032 0.449 84 R N -0.061 120.405 120.500 -0.056 0.000 2.090 84 R HA -0.136 4.191 4.340 -0.023 0.000 0.228 84 R C 1.982 178.252 176.300 -0.051 0.000 1.110 84 R CA 2.717 58.798 56.100 -0.031 0.000 0.973 84 R CB 0.089 30.394 30.300 0.007 0.000 0.869 84 R HN -0.160 7.969 8.270 -0.051 0.111 0.440 85 K N -2.647 117.688 120.400 -0.109 0.000 2.228 85 K HA -0.232 4.053 4.320 -0.059 0.000 0.202 85 K C 1.082 177.615 176.600 -0.113 0.000 1.051 85 K CA 3.027 59.242 56.287 -0.121 0.000 0.960 85 K CB -0.701 31.656 32.500 -0.238 0.000 0.743 85 K HN -0.347 7.807 8.250 -0.160 0.000 0.458 86 N N 0.771 119.396 118.700 -0.124 0.000 2.061 86 N HA -0.322 4.358 4.740 -0.100 0.000 0.193 86 N C 1.889 177.364 175.510 -0.058 0.000 1.030 86 N CA 3.156 56.151 53.050 -0.092 0.000 0.856 86 N CB -0.536 37.901 38.487 -0.083 0.000 1.023 86 N HN -0.484 7.687 8.380 -0.144 0.122 0.424 87 A N -1.388 121.404 122.820 -0.047 0.000 1.930 87 A HA -0.156 4.147 4.320 -0.028 0.000 0.217 87 A C 1.834 179.403 177.584 -0.025 0.000 1.175 87 A CA 2.480 54.499 52.037 -0.030 0.000 0.627 87 A CB -0.453 18.533 19.000 -0.023 0.000 0.815 87 A HN -0.597 7.523 8.150 -0.051 0.000 0.443 88 V N -0.988 118.910 119.914 -0.027 0.000 2.295 88 V HA -0.414 3.699 4.120 -0.011 0.000 0.246 88 V C 2.281 178.364 176.094 -0.018 0.000 1.049 88 V CA 3.242 65.532 62.300 -0.018 0.000 1.024 88 V CB 0.205 32.020 31.823 -0.013 0.000 0.648 88 V HN -0.494 7.588 8.190 -0.035 0.087 0.447 89 T N -0.727 113.810 114.554 -0.029 0.000 2.942 89 T HA -0.131 4.209 4.350 -0.017 0.000 0.265 89 T C 0.283 174.970 174.700 -0.022 0.000 1.062 89 T CA 1.208 63.293 62.100 -0.025 0.000 1.139 89 T CB 0.667 69.513 68.868 -0.036 0.000 0.883 89 T HN -0.279 7.936 8.240 -0.041 0.000 0.468 90 A N 0.000 122.805 122.820 -0.025 0.000 2.254 90 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 90 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 90 A CB 0.000 18.985 19.000 -0.024 0.000 0.831 90 A HN 0.000 8.051 8.150 -0.031 0.080 0.486