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 2k2a_1_A DATA FIRST_RESID 89 DATA SEQUENCE MQQELREAFR LYDKEGNGYI STDVMREILA ELDETLSSED LDAMIDEIDA DATA SEQUENCE DGSGTVDFEE FMGVMTGGDE 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 89 M HA 0.000 4.487 4.480 0.012 0.000 0.000 89 M C 0.000 176.310 176.300 0.017 0.000 0.000 89 M CA 0.000 55.308 55.300 0.013 0.000 0.000 89 M CB 0.000 32.609 32.600 0.014 0.000 0.000 90 Q N -0.927 118.882 119.800 0.014 0.000 2.297 90 Q HA -0.167 4.184 4.340 0.018 0.000 0.204 90 Q C 1.188 177.202 176.000 0.024 0.000 0.962 90 Q CA 1.295 57.108 55.803 0.017 0.000 0.879 90 Q CB 0.050 28.795 28.738 0.010 0.000 0.947 90 Q HN 0.166 8.443 8.270 0.011 0.000 0.462 91 Q N -0.846 118.967 119.800 0.022 0.000 2.620 91 Q HA 0.062 4.420 4.340 0.029 0.000 0.333 91 Q C -1.004 175.017 176.000 0.035 0.000 1.017 91 Q CA -0.965 54.854 55.803 0.026 0.000 0.962 91 Q CB -0.968 27.781 28.738 0.018 0.000 1.297 91 Q HN 0.084 8.327 8.270 0.018 0.038 0.419 92 E N -0.109 120.117 120.200 0.044 0.000 3.218 92 E HA -0.025 4.351 4.350 0.042 0.000 0.265 92 E C 1.276 177.921 176.600 0.075 0.000 1.393 92 E CA -0.764 55.667 56.400 0.052 0.000 1.160 92 E CB 1.120 30.852 29.700 0.054 0.000 1.272 92 E HN -0.665 7.618 8.360 0.044 0.103 0.720 93 L N -1.855 119.418 121.223 0.084 0.000 2.263 93 L HA -0.263 4.147 4.340 0.117 0.000 0.216 93 L C 2.346 179.339 176.870 0.205 0.000 1.111 93 L CA 2.764 57.679 54.840 0.124 0.000 0.773 93 L CB -0.356 41.754 42.059 0.085 0.000 0.906 93 L HN 0.286 8.556 8.230 0.067 0.000 0.439 94 R N -2.331 118.268 120.500 0.165 0.000 2.237 94 R HA -0.322 4.146 4.340 0.213 0.000 0.219 94 R C 1.377 177.767 176.300 0.151 0.000 1.080 94 R CA 1.893 58.098 56.100 0.175 0.000 0.995 94 R CB -1.375 29.008 30.300 0.138 0.000 0.875 94 R HN -0.152 8.151 8.270 0.130 0.045 0.462 95 E N -0.144 120.122 120.200 0.110 0.000 2.070 95 E HA -0.365 4.007 4.350 0.036 0.000 0.197 95 E C 1.484 178.098 176.600 0.024 0.000 1.004 95 E CA 2.966 59.400 56.400 0.057 0.000 0.805 95 E CB -0.677 29.051 29.700 0.046 0.000 0.744 95 E HN 0.403 8.638 8.360 0.111 0.192 0.451 96 A N -1.672 121.197 122.820 0.083 0.000 1.897 96 A HA -0.162 4.085 4.320 -0.122 0.000 0.215 96 A C 2.241 179.790 177.584 -0.058 0.000 1.181 96 A CA 2.243 54.296 52.037 0.026 0.000 0.620 96 A CB -0.647 18.497 19.000 0.240 0.000 0.821 96 A HN -0.615 7.625 8.150 0.157 0.005 0.443 97 F N 0.254 120.148 119.950 -0.094 0.000 2.095 97 F HA -0.367 4.051 4.527 -0.182 0.000 0.298 97 F C 1.759 177.478 175.800 -0.135 0.000 1.104 97 F CA 3.425 61.302 58.000 -0.205 0.000 1.232 97 F CB 0.429 39.213 39.000 -0.360 0.000 0.987 97 F HN -0.693 7.691 8.300 0.255 0.069 0.475 98 R N -1.742 118.849 120.500 0.153 0.000 2.152 98 R HA -0.180 4.565 4.340 0.171 -0.302 0.232 98 R C 2.458 178.707 176.300 -0.085 0.000 1.117 98 R CA 2.470 58.616 56.100 0.076 0.000 0.981 98 R CB -0.703 29.633 30.300 0.059 0.000 0.870 98 R HN 0.411 8.784 8.270 0.172 0.000 0.451 99 L N -1.489 119.579 121.223 -0.258 0.000 2.291 99 L HA -0.200 4.006 4.340 -0.224 0.000 0.214 99 L C 0.863 177.487 176.870 -0.411 0.000 1.120 99 L CA 1.913 56.519 54.840 -0.390 0.000 0.799 99 L CB 0.068 41.772 42.059 -0.591 0.000 0.925 99 L HN -0.594 7.320 8.230 -0.278 0.149 0.446 100 Y N -5.607 114.605 120.300 -0.146 0.000 2.485 100 Y HA 0.079 4.551 4.550 -0.129 0.000 0.260 100 Y C -0.105 175.679 175.900 -0.194 0.000 1.173 100 Y CA -1.429 56.554 58.100 -0.194 0.000 1.252 100 Y CB -0.194 38.087 38.460 -0.299 0.000 1.123 100 Y HN -0.535 7.365 8.280 -0.346 0.172 0.524 101 D N -0.087 120.288 120.400 -0.043 0.000 2.504 101 D HA 0.020 4.732 4.640 -0.023 -0.087 0.243 101 D C 0.231 176.535 176.300 0.007 0.000 1.203 101 D CA 1.225 55.218 54.000 -0.011 0.000 0.847 101 D CB -0.785 40.035 40.800 0.033 0.000 0.973 101 D HN -0.689 7.464 8.370 -0.071 0.174 0.490 102 K N -1.147 119.259 120.400 0.011 0.000 2.031 102 K HA -0.198 4.127 4.320 0.009 0.000 0.205 102 K C 0.525 177.134 176.600 0.015 0.000 1.049 102 K CA 1.284 57.579 56.287 0.014 0.000 0.939 102 K CB 0.369 32.882 32.500 0.023 0.000 0.717 102 K HN -0.005 8.114 8.250 0.022 0.144 0.438 103 E N 1.418 121.626 120.200 0.014 0.000 2.141 103 E HA 0.157 4.516 4.350 0.015 0.000 0.259 103 E C -1.053 175.557 176.600 0.017 0.000 0.883 103 E CA -0.879 55.529 56.400 0.013 0.000 0.744 103 E CB 0.649 30.352 29.700 0.006 0.000 1.150 103 E HN -0.425 7.944 8.360 0.014 0.000 0.420 104 G N 4.004 112.824 108.800 0.033 0.000 2.662 104 G HA2 -0.321 3.680 3.960 0.069 0.000 0.686 104 G HA3 -0.321 3.676 3.960 0.063 0.000 0.686 104 G C -2.583 172.365 174.900 0.080 0.000 1.271 104 G CA -0.570 44.566 45.100 0.062 0.000 0.816 104 G HN 0.147 8.456 8.290 0.031 0.000 0.608 105 N N 1.507 120.290 118.700 0.138 0.000 2.533 105 N HA 0.185 5.201 4.740 0.125 -0.201 0.289 105 N C 0.775 176.422 175.510 0.229 0.000 1.103 105 N CA -0.562 52.579 53.050 0.152 0.000 0.877 105 N CB 0.700 39.257 38.487 0.116 0.000 1.419 105 N HN 0.009 8.495 8.380 0.177 0.000 0.517 106 G N 4.450 113.403 108.800 0.255 0.000 2.304 106 G HA2 -0.420 3.755 3.960 0.358 0.000 0.252 106 G HA3 -0.420 3.526 3.960 -0.024 0.000 0.252 106 G C -1.942 172.966 174.900 0.013 0.000 1.014 106 G CA 0.949 46.153 45.100 0.172 0.000 0.619 106 G HN 0.960 9.860 8.290 0.289 -0.437 0.525 107 Y N -0.439 120.004 120.300 0.238 0.000 2.748 107 Y HA 0.435 5.292 4.550 0.256 -0.153 0.359 107 Y C -0.432 175.510 175.900 0.069 0.000 1.030 107 Y CA -2.599 55.608 58.100 0.177 0.000 1.169 107 Y CB -0.760 37.767 38.460 0.112 0.000 1.127 107 Y HN -0.575 7.794 8.280 0.357 0.126 0.644 108 I N -2.719 117.889 120.570 0.063 0.000 2.575 108 I HA 0.334 4.473 4.170 -0.051 0.000 0.285 108 I C -0.376 175.727 176.117 -0.023 0.000 1.085 108 I CA -0.696 60.549 61.300 -0.092 0.000 1.403 108 I CB 1.162 38.930 38.000 -0.387 0.000 1.409 108 I HN -0.292 7.957 8.210 0.064 0.000 0.557 109 S N 5.537 121.219 115.700 -0.030 0.000 2.560 109 S HA 0.158 4.836 4.470 0.020 -0.196 0.284 109 S C 1.860 176.437 174.600 -0.038 0.000 1.327 109 S CA 0.534 58.725 58.200 -0.015 0.000 1.055 109 S CB 0.880 64.067 63.200 -0.021 0.000 0.868 109 S HN 0.188 8.473 8.310 -0.043 0.000 0.506 110 T N 3.214 117.764 114.554 -0.007 0.000 2.869 110 T HA -0.415 3.938 4.350 0.005 0.000 0.270 110 T C 1.121 175.799 174.700 -0.038 0.000 1.082 110 T CA 3.225 65.321 62.100 -0.006 0.000 1.123 110 T CB -0.550 68.326 68.868 0.013 0.000 0.856 110 T HN 1.009 9.113 8.240 0.012 0.144 0.499 111 D N 2.294 122.665 120.400 -0.049 0.000 2.106 111 D HA -0.339 4.272 4.640 -0.049 0.000 0.191 111 D C 1.988 178.222 176.300 -0.110 0.000 0.997 111 D CA 3.573 57.534 54.000 -0.064 0.000 0.834 111 D CB -0.277 40.488 40.800 -0.058 0.000 0.956 111 D HN -0.012 8.292 8.370 -0.038 0.043 0.448 112 V N 0.372 120.186 119.914 -0.167 0.000 2.515 112 V HA -0.351 3.594 4.120 -0.292 0.000 0.250 112 V C 0.973 176.873 176.094 -0.324 0.000 1.058 112 V CA 2.819 64.933 62.300 -0.310 0.000 1.064 112 V CB -0.042 31.521 31.823 -0.433 0.000 0.675 112 V HN -0.375 7.729 8.190 -0.144 0.000 0.461 113 M N -1.433 118.054 119.600 -0.188 0.000 2.296 113 M HA -0.332 4.102 4.480 -0.077 0.000 0.265 113 M C 1.210 177.481 176.300 -0.049 0.000 1.064 113 M CA 3.418 58.674 55.300 -0.074 0.000 1.109 113 M CB -0.368 32.254 32.600 0.038 0.000 1.396 113 M HN -0.604 7.491 8.290 -0.148 0.106 0.430 114 R N -2.150 118.311 120.500 -0.065 0.000 2.081 114 R HA -0.377 3.948 4.340 -0.026 0.000 0.235 114 R C 2.183 178.451 176.300 -0.053 0.000 1.131 114 R CA 3.849 59.922 56.100 -0.046 0.000 0.960 114 R CB -0.545 29.729 30.300 -0.044 0.000 0.856 114 R HN -0.558 7.543 8.270 -0.080 0.121 0.436 115 E N -1.370 118.773 120.200 -0.094 0.000 2.150 115 E HA -0.198 4.123 4.350 -0.047 0.000 0.193 115 E C 2.364 178.931 176.600 -0.055 0.000 0.985 115 E CA 2.397 58.746 56.400 -0.084 0.000 0.814 115 E CB -0.812 28.811 29.700 -0.128 0.000 0.752 115 E HN -0.690 7.499 8.360 -0.133 0.091 0.466 116 I N -0.177 120.344 120.570 -0.083 0.000 2.179 116 I HA -0.502 3.719 4.170 0.086 0.000 0.242 116 I C 2.073 178.220 176.117 0.050 0.000 1.088 116 I CA 4.102 65.421 61.300 0.031 0.000 1.357 116 I CB -0.042 38.021 38.000 0.105 0.000 1.051 116 I HN -0.222 7.798 8.210 -0.158 0.095 0.409 117 L N -1.897 119.339 121.223 0.022 0.000 2.083 117 L HA -0.364 3.982 4.340 0.010 0.000 0.209 117 L C 2.277 179.151 176.870 0.007 0.000 1.083 117 L CA 2.928 57.774 54.840 0.010 0.000 0.752 117 L CB -0.686 41.371 42.059 -0.003 0.000 0.899 117 L HN 0.012 8.246 8.230 0.007 0.000 0.433 118 A N -2.509 120.313 122.820 0.004 0.000 2.015 118 A HA -0.277 4.044 4.320 0.002 0.000 0.219 118 A C 1.303 178.897 177.584 0.016 0.000 1.163 118 A CA 2.735 54.775 52.037 0.005 0.000 0.646 118 A CB -0.655 18.344 19.000 -0.002 0.000 0.806 118 A HN -0.336 7.723 8.150 -0.004 0.089 0.448 119 E N -3.772 116.446 120.200 0.029 0.000 2.371 119 E HA -0.052 4.320 4.350 0.036 0.000 0.194 119 E C 0.650 177.273 176.600 0.039 0.000 1.012 119 E CA 1.098 57.524 56.400 0.044 0.000 0.860 119 E CB 0.123 29.869 29.700 0.076 0.000 0.811 119 E HN -0.608 7.631 8.360 0.031 0.140 0.502 120 L N -0.447 120.794 121.223 0.031 0.000 2.187 120 L HA 0.078 4.434 4.340 0.026 0.000 0.197 120 L C 0.266 177.141 176.870 0.008 0.000 1.090 120 L CA 0.910 55.762 54.840 0.020 0.000 0.781 120 L CB 1.002 43.068 42.059 0.011 0.000 0.956 120 L HN -0.637 7.420 8.230 0.028 0.190 0.463 121 D N -2.308 118.093 120.400 0.002 0.000 2.312 121 D HA 0.024 4.662 4.640 -0.004 0.000 0.248 121 D C -0.758 175.542 176.300 0.001 0.000 1.086 121 D CA 0.365 54.363 54.000 -0.002 0.000 0.948 121 D CB 1.953 42.748 40.800 -0.008 0.000 1.162 121 D HN -0.217 8.154 8.370 0.003 0.000 0.446 122 E N 0.345 120.545 120.200 -0.001 0.000 2.453 122 E HA 0.069 4.420 4.350 0.002 0.000 0.211 122 E C 0.587 177.186 176.600 -0.001 0.000 0.897 122 E CA 0.242 56.642 56.400 0.001 0.000 1.063 122 E CB 1.345 31.046 29.700 0.001 0.000 1.080 122 E HN 0.382 8.740 8.360 -0.003 0.000 0.512 123 T N -1.947 112.606 114.554 -0.003 0.000 3.021 123 T HA 0.026 4.375 4.350 -0.002 0.000 0.245 123 T C 0.793 175.491 174.700 -0.004 0.000 1.028 123 T CA 1.237 63.335 62.100 -0.003 0.000 1.139 123 T CB 1.114 69.979 68.868 -0.004 0.000 0.884 123 T HN -0.378 8.084 8.240 -0.004 -0.224 0.457 124 L N 0.342 121.562 121.223 -0.005 0.000 2.436 124 L HA 0.168 4.505 4.340 -0.005 0.000 0.265 124 L C -1.190 175.677 176.870 -0.004 0.000 1.168 124 L CA 0.211 55.047 54.840 -0.005 0.000 0.815 124 L CB -0.132 41.922 42.059 -0.007 0.000 1.109 124 L HN -0.071 8.596 8.230 -0.005 -0.440 0.462 125 S N 0.443 116.140 115.700 -0.005 0.000 2.713 125 S HA 0.200 4.668 4.470 -0.003 0.000 0.277 125 S C 1.077 175.674 174.600 -0.005 0.000 1.168 125 S CA -2.032 56.166 58.200 -0.004 0.000 0.994 125 S CB 1.631 64.828 63.200 -0.004 0.000 1.054 125 S HN 0.383 9.109 8.310 -0.005 -0.419 0.555 126 S N 1.670 117.367 115.700 -0.006 0.000 2.382 126 S HA -0.313 4.152 4.470 -0.008 0.000 0.228 126 S C 1.408 176.004 174.600 -0.007 0.000 1.027 126 S CA 3.396 61.592 58.200 -0.007 0.000 0.991 126 S CB -0.176 63.019 63.200 -0.008 0.000 0.823 126 S HN 0.580 8.887 8.310 -0.005 0.000 0.469 127 E N 1.112 121.308 120.200 -0.006 0.000 2.110 127 E HA -0.287 4.060 4.350 -0.006 0.000 0.193 127 E C 1.402 177.999 176.600 -0.006 0.000 0.988 127 E CA 3.445 59.841 56.400 -0.006 0.000 0.804 127 E CB -0.440 29.257 29.700 -0.004 0.000 0.745 127 E HN 0.128 8.476 8.360 -0.005 0.009 0.458 128 D N -1.727 118.670 120.400 -0.006 0.000 2.084 128 D HA -0.256 4.381 4.640 -0.006 0.000 0.194 128 D C 2.473 178.768 176.300 -0.007 0.000 0.990 128 D CA 3.423 57.419 54.000 -0.006 0.000 0.826 128 D CB -0.349 40.447 40.800 -0.006 0.000 0.971 128 D HN 0.036 8.310 8.370 -0.006 0.093 0.453 129 L N -4.377 116.841 121.223 -0.008 0.000 2.141 129 L HA -0.179 4.156 4.340 -0.009 0.000 0.209 129 L C 1.644 178.509 176.870 -0.008 0.000 1.094 129 L CA 3.078 57.912 54.840 -0.009 0.000 0.763 129 L CB -0.733 41.321 42.059 -0.010 0.000 0.908 129 L HN -0.295 7.930 8.230 -0.008 0.000 0.437 130 D N -0.095 120.300 120.400 -0.008 0.000 2.144 130 D HA -0.412 4.223 4.640 -0.009 0.000 0.199 130 D C 1.747 178.044 176.300 -0.004 0.000 0.984 130 D CA 3.924 57.919 54.000 -0.008 0.000 0.834 130 D CB 0.476 41.271 40.800 -0.008 0.000 0.955 130 D HN 0.323 8.567 8.370 -0.008 0.122 0.465 131 A N -0.904 121.914 122.820 -0.004 0.000 1.969 131 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 131 A C 2.272 179.855 177.584 -0.001 0.000 1.169 131 A CA 2.822 54.858 52.037 -0.002 0.000 0.635 131 A CB -0.564 18.434 19.000 -0.003 0.000 0.810 131 A HN -0.135 7.917 8.150 -0.005 0.095 0.445 132 M N -2.245 117.353 119.600 -0.003 0.000 2.200 132 M HA -0.295 4.184 4.480 -0.002 0.000 0.265 132 M C 2.267 178.569 176.300 0.003 0.000 1.066 132 M CA 3.583 58.882 55.300 -0.002 0.000 1.127 132 M CB 0.142 32.738 32.600 -0.007 0.000 1.379 132 M HN -0.624 7.553 8.290 -0.004 0.110 0.420 133 I N -0.970 119.602 120.570 0.004 0.000 2.439 133 I HA -0.324 3.857 4.170 0.017 0.000 0.251 133 I C 1.106 177.229 176.117 0.011 0.000 1.139 133 I CA 1.013 62.319 61.300 0.010 0.000 1.438 133 I CB -1.474 36.528 38.000 0.004 0.000 1.085 133 I HN -0.051 8.077 8.210 -0.000 0.081 0.427 134 D N -0.204 120.199 120.400 0.006 0.000 2.221 134 D HA -0.240 4.404 4.640 0.006 0.000 0.204 134 D C 0.630 176.935 176.300 0.009 0.000 0.982 134 D CA 3.033 57.037 54.000 0.006 0.000 0.857 134 D CB 0.297 41.099 40.800 0.003 0.000 0.934 134 D HN 0.012 8.166 8.370 0.003 0.217 0.475 135 E N -5.018 115.188 120.200 0.010 0.000 2.498 135 E HA 0.050 4.407 4.350 0.012 0.000 0.203 135 E C 0.223 176.834 176.600 0.018 0.000 1.013 135 E CA 0.387 56.794 56.400 0.012 0.000 0.927 135 E CB 0.417 30.122 29.700 0.008 0.000 1.012 135 E HN -0.756 7.455 8.360 0.009 0.154 0.482 136 I N -0.221 120.363 120.570 0.023 0.000 3.939 136 I HA 0.093 4.281 4.170 0.031 0.000 0.313 136 I C -0.712 175.432 176.117 0.046 0.000 1.274 136 I CA 0.006 61.327 61.300 0.034 0.000 1.301 136 I CB 1.333 39.355 38.000 0.037 0.000 1.105 136 I HN -0.530 7.504 8.210 0.021 0.188 0.427 137 D N 1.658 122.082 120.400 0.040 0.000 2.662 137 D HA -0.302 4.498 4.640 0.054 -0.127 0.233 137 D C 0.437 176.767 176.300 0.051 0.000 1.129 137 D CA 1.390 55.417 54.000 0.045 0.000 0.851 137 D CB 0.650 41.468 40.800 0.031 0.000 1.152 137 D HN -0.707 7.681 8.370 0.031 0.000 0.507 138 A N 5.210 128.072 122.820 0.069 0.000 2.302 138 A HA -0.088 4.270 4.320 0.063 0.000 0.219 138 A C -0.998 176.617 177.584 0.053 0.000 1.243 138 A CA -0.401 51.679 52.037 0.072 0.000 0.856 138 A CB 0.389 19.456 19.000 0.112 0.000 0.893 138 A HN 0.641 8.839 8.150 0.081 0.000 0.491 139 D N -4.659 115.765 120.400 0.040 0.000 2.911 139 D HA -0.337 4.430 4.640 0.020 -0.115 0.199 139 D C 0.596 176.905 176.300 0.016 0.000 1.041 139 D CA 1.231 55.246 54.000 0.024 0.000 1.013 139 D CB -0.524 40.287 40.800 0.019 0.000 1.093 139 D HN -0.038 8.735 8.370 0.042 -0.378 0.431 140 G N -1.341 107.473 108.800 0.023 0.000 3.316 140 G HA2 0.078 4.029 3.960 -0.015 0.000 0.255 140 G HA3 0.078 4.036 3.960 -0.003 0.000 0.255 140 G C -0.912 173.992 174.900 0.007 0.000 0.880 140 G CA -0.451 44.651 45.100 0.002 0.000 1.956 140 G HN -0.397 7.833 8.290 0.044 0.086 0.634 141 S N 0.146 115.849 115.700 0.004 0.000 3.586 141 S HA -0.344 4.128 4.470 0.002 0.000 0.309 141 S C -0.404 174.204 174.600 0.012 0.000 1.195 141 S CA 0.832 59.035 58.200 0.005 0.000 0.895 141 S CB -0.656 62.544 63.200 0.001 0.000 0.983 141 S HN 0.117 8.371 8.310 0.002 0.058 0.563 142 G N -2.773 106.038 108.800 0.020 0.000 2.643 142 G HA2 -0.346 3.911 3.960 0.026 0.000 0.280 142 G HA3 -0.346 3.623 3.960 0.014 0.000 0.280 142 G C -1.468 173.454 174.900 0.037 0.000 1.120 142 G CA -0.151 44.963 45.100 0.023 0.000 1.165 142 G HN -0.055 8.285 8.290 0.020 -0.038 0.540 143 T N -3.285 111.306 114.554 0.063 0.000 2.901 143 T HA 0.762 5.359 4.350 0.078 -0.200 0.293 143 T C -1.654 173.126 174.700 0.133 0.000 1.084 143 T CA -2.646 59.515 62.100 0.102 0.000 1.008 143 T CB 3.805 72.762 68.868 0.149 0.000 1.170 143 T HN -0.317 8.123 8.240 0.062 -0.163 0.509 144 V N -0.263 119.750 119.914 0.165 0.000 2.604 144 V HA 0.521 4.848 4.120 0.171 -0.104 0.305 144 V C -1.467 174.779 176.094 0.255 0.000 1.043 144 V CA -1.831 60.585 62.300 0.194 0.000 0.888 144 V CB 2.105 34.045 31.823 0.195 0.000 0.995 144 V HN 0.455 8.737 8.190 0.154 0.000 0.429 145 D N 4.932 125.473 120.400 0.235 0.000 2.433 145 D HA 0.094 4.811 4.640 0.128 0.000 0.255 145 D C 1.172 177.572 176.300 0.167 0.000 1.226 145 D CA -0.546 53.568 54.000 0.191 0.000 1.015 145 D CB 3.189 44.116 40.800 0.212 0.000 1.091 145 D HN 0.536 9.464 8.370 0.204 -0.435 0.527 146 F N 2.223 122.115 119.950 -0.097 0.000 2.051 146 F HA -0.307 4.051 4.527 -0.281 0.000 0.296 146 F C 1.263 177.070 175.800 0.012 0.000 1.122 146 F CA 4.052 61.954 58.000 -0.163 0.000 1.201 146 F CB 0.804 39.637 39.000 -0.278 0.000 0.978 146 F HN 0.309 8.669 8.300 0.100 0.000 0.472 147 E N -1.085 119.166 120.200 0.084 0.000 2.204 147 E HA -0.351 3.910 4.350 -0.148 0.000 0.194 147 E C 1.786 178.373 176.600 -0.021 0.000 0.989 147 E CA 3.465 59.860 56.400 -0.008 0.000 0.824 147 E CB -0.550 29.204 29.700 0.090 0.000 0.756 147 E HN 0.368 8.871 8.360 0.237 0.000 0.477 148 E N -0.671 119.560 120.200 0.051 0.000 2.077 148 E HA -0.345 4.023 4.350 0.030 0.000 0.193 148 E C 2.075 178.711 176.600 0.061 0.000 0.989 148 E CA 3.064 59.501 56.400 0.061 0.000 0.800 148 E CB -0.411 29.353 29.700 0.106 0.000 0.746 148 E HN 0.276 8.674 8.360 0.092 0.017 0.452 149 F N 2.117 122.039 119.950 -0.047 0.000 2.102 149 F HA -0.276 4.257 4.527 0.010 0.000 0.298 149 F C 1.379 177.107 175.800 -0.121 0.000 1.105 149 F CA 3.133 61.111 58.000 -0.037 0.000 1.239 149 F CB 0.516 39.553 39.000 0.061 0.000 0.991 149 F HN -0.069 8.367 8.300 0.226 0.000 0.474 150 M N -1.659 117.770 119.600 -0.286 0.000 2.065 150 M HA -0.450 3.732 4.480 -0.497 0.000 0.259 150 M C 2.710 178.834 176.300 -0.292 0.000 1.069 150 M CA 2.439 57.509 55.300 -0.384 0.000 1.110 150 M CB -1.341 31.047 32.600 -0.353 0.000 1.328 150 M HN 0.326 8.454 8.290 -0.171 0.060 0.405 151 G N -2.129 106.561 108.800 -0.184 0.000 2.440 151 G HA2 -0.307 3.586 3.960 -0.112 0.000 0.218 151 G HA3 -0.307 3.602 3.960 -0.084 0.000 0.218 151 G C 1.723 176.538 174.900 -0.142 0.000 1.154 151 G CA 2.251 47.275 45.100 -0.126 0.000 0.767 151 G HN 0.678 8.763 8.290 -0.149 0.115 0.552 152 V N 2.821 122.635 119.914 -0.167 0.000 2.407 152 V HA -0.226 3.830 4.120 -0.106 0.000 0.245 152 V C 2.030 177.994 176.094 -0.217 0.000 1.041 152 V CA 3.424 65.633 62.300 -0.152 0.000 1.040 152 V CB -0.538 31.220 31.823 -0.110 0.000 0.671 152 V HN -0.647 7.439 8.190 -0.172 0.000 0.455 153 M N 0.414 119.781 119.600 -0.387 0.000 2.374 153 M HA -0.158 4.131 4.480 -0.317 0.000 0.264 153 M C 1.279 177.420 176.300 -0.264 0.000 1.067 153 M CA 2.430 57.470 55.300 -0.433 0.000 1.103 153 M CB 0.157 32.210 32.600 -0.913 0.000 1.402 153 M HN 0.346 8.339 8.290 -0.495 0.000 0.444 154 T N -5.738 108.682 114.554 -0.223 0.000 3.188 154 T HA 0.089 4.364 4.350 -0.125 0.000 0.250 154 T C 1.586 176.226 174.700 -0.099 0.000 1.077 154 T CA -0.452 61.563 62.100 -0.140 0.000 0.967 154 T CB -0.053 68.741 68.868 -0.123 0.000 1.006 154 T HN -0.419 7.635 8.240 -0.251 0.035 0.552 155 G N 2.612 111.351 108.800 -0.101 0.000 2.420 155 G HA2 -0.216 3.705 3.960 -0.066 0.000 0.221 155 G HA3 -0.216 3.710 3.960 -0.058 0.000 0.221 155 G C -0.657 174.205 174.900 -0.062 0.000 1.117 155 G CA 0.131 45.189 45.100 -0.070 0.000 0.657 155 G HN -0.096 7.921 8.290 -0.130 0.195 0.512 156 G N 0.626 109.387 108.800 -0.064 0.000 4.003 156 G HA2 -0.071 3.901 3.960 -0.055 0.000 0.234 156 G HA3 -0.071 3.865 3.960 -0.041 0.000 0.234 156 G C -2.190 172.682 174.900 -0.046 0.000 3.841 156 G CA -0.087 44.982 45.100 -0.052 0.000 0.584 156 G HN -0.684 7.474 8.290 -0.072 0.088 0.240 157 D N 1.633 121.999 120.400 -0.058 0.000 2.435 157 D HA 0.030 4.648 4.640 -0.037 0.000 0.230 157 D C -0.706 175.573 176.300 -0.035 0.000 1.215 157 D CA -0.420 53.552 54.000 -0.047 0.000 0.947 157 D CB 0.375 41.140 40.800 -0.058 0.000 1.048 157 D HN 0.044 8.268 8.370 -0.077 0.100 0.512 158 E N 0.000 120.185 120.200 -0.024 0.000 2.725 158 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 158 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 158 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 158 E HN 0.000 8.346 8.360 -0.023 0.000 0.440