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 2kg9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 A N 3.616 126.431 122.820 -0.008 0.000 2.316 2 A HA 0.407 4.721 4.320 -0.009 0.000 0.311 2 A C -0.000 177.569 177.584 -0.024 0.000 1.339 2 A CA -0.533 51.495 52.037 -0.014 0.000 0.960 2 A CB 0.101 19.091 19.000 -0.017 0.000 1.152 2 A HN 0.306 8.451 8.150 -0.009 0.000 0.547 3 T N 2.658 117.197 114.554 -0.025 0.000 2.750 3 T HA -0.051 4.280 4.350 -0.031 0.000 0.286 3 T C -0.206 174.438 174.700 -0.093 0.000 0.911 3 T CA 0.109 62.185 62.100 -0.039 0.000 1.130 3 T CB 0.002 68.862 68.868 -0.012 0.000 0.873 3 T HN 0.171 8.403 8.240 -0.013 0.000 0.536 4 L N 4.354 125.523 121.223 -0.089 0.000 2.365 4 L HA 0.173 4.422 4.340 -0.152 0.000 0.267 4 L C -0.286 176.501 176.870 -0.138 0.000 1.033 4 L CA -1.579 53.191 54.840 -0.118 0.000 0.802 4 L CB 1.909 43.924 42.059 -0.073 0.000 1.267 4 L HN -0.080 8.113 8.230 -0.062 0.000 0.457 5 L N -0.232 120.900 121.223 -0.151 0.000 2.334 5 L HA 0.157 4.420 4.340 -0.129 0.000 0.277 5 L C -0.124 176.714 176.870 -0.054 0.000 1.075 5 L CA -0.478 54.289 54.840 -0.121 0.000 0.804 5 L CB 0.429 42.414 42.059 -0.123 0.000 1.174 5 L HN 0.625 9.238 8.230 -0.144 -0.469 0.438 6 T N -2.359 112.180 114.554 -0.026 0.000 2.897 6 T HA 0.275 4.611 4.350 -0.022 0.000 0.278 6 T C 0.740 175.446 174.700 0.011 0.000 0.981 6 T CA -2.186 59.908 62.100 -0.011 0.000 0.973 6 T CB 1.559 70.426 68.868 -0.003 0.000 1.092 6 T HN -0.163 8.065 8.240 -0.021 0.000 0.543 7 T N 2.520 117.074 114.554 0.001 0.000 2.684 7 T HA -0.394 3.954 4.350 -0.004 0.000 0.267 7 T C 1.710 176.469 174.700 0.098 0.000 1.036 7 T CA 4.732 66.838 62.100 0.010 0.000 1.148 7 T CB -0.330 68.511 68.868 -0.045 0.000 0.863 7 T HN 0.250 8.481 8.240 -0.015 0.000 0.436 8 D N -0.070 120.373 120.400 0.072 0.000 2.123 8 D HA -0.329 4.377 4.640 0.110 0.000 0.196 8 D C 1.629 177.985 176.300 0.092 0.000 0.992 8 D CA 4.132 58.184 54.000 0.086 0.000 0.833 8 D CB -0.200 40.632 40.800 0.053 0.000 0.954 8 D HN 0.257 8.651 8.370 0.040 0.000 0.455 9 D N -0.621 119.826 120.400 0.078 0.000 2.117 9 D HA -0.230 4.463 4.640 0.088 0.000 0.198 9 D C 2.260 178.625 176.300 0.108 0.000 0.982 9 D CA 2.963 57.016 54.000 0.087 0.000 0.828 9 D CB 0.457 41.297 40.800 0.066 0.000 0.967 9 D HN -0.803 7.520 8.370 0.060 0.083 0.464 10 L N 0.401 121.700 121.223 0.127 0.000 2.056 10 L HA -0.255 4.168 4.340 0.139 0.000 0.207 10 L C 1.338 178.311 176.870 0.172 0.000 1.078 10 L CA 2.490 57.433 54.840 0.173 0.000 0.749 10 L CB -0.104 42.085 42.059 0.217 0.000 0.901 10 L HN -0.198 8.099 8.230 0.110 0.000 0.433 11 R N -0.725 119.921 120.500 0.244 0.000 2.094 11 R HA -0.536 3.588 4.340 -0.360 0.000 0.239 11 R C 2.285 178.511 176.300 -0.122 0.000 1.137 11 R CA 4.248 60.379 56.100 0.050 0.000 0.943 11 R CB -0.017 30.428 30.300 0.242 0.000 0.850 11 R HN 0.490 8.743 8.270 0.280 0.185 0.433 12 R N -2.189 118.306 120.500 -0.009 0.000 2.152 12 R HA -0.267 4.050 4.340 -0.038 0.000 0.232 12 R C 2.237 178.527 176.300 -0.017 0.000 1.117 12 R CA 2.715 58.807 56.100 -0.013 0.000 0.981 12 R CB -0.812 29.501 30.300 0.022 0.000 0.870 12 R HN -0.101 8.197 8.270 0.047 0.000 0.451 13 A N 0.097 122.919 122.820 0.004 0.000 1.930 13 A HA -0.182 4.160 4.320 0.037 0.000 0.217 13 A C 2.131 179.703 177.584 -0.020 0.000 1.175 13 A CA 2.776 54.827 52.037 0.024 0.000 0.627 13 A CB -0.633 18.413 19.000 0.076 0.000 0.815 13 A HN -0.579 7.464 8.150 0.026 0.123 0.443 14 L N -2.249 118.889 121.223 -0.142 0.000 2.056 14 L HA -0.152 4.102 4.340 -0.143 0.000 0.207 14 L C 2.929 179.735 176.870 -0.106 0.000 1.078 14 L CA 2.372 57.061 54.840 -0.251 0.000 0.749 14 L CB -1.012 40.617 42.059 -0.716 0.000 0.901 14 L HN 0.023 8.068 8.230 -0.177 0.078 0.433 15 V N -2.706 117.128 119.914 -0.132 0.000 2.867 15 V HA -0.501 3.600 4.120 -0.032 0.000 0.260 15 V C 1.255 177.351 176.094 0.004 0.000 1.099 15 V CA 3.965 66.234 62.300 -0.052 0.000 1.122 15 V CB -0.687 31.099 31.823 -0.061 0.000 0.708 15 V HN 0.142 8.152 8.190 -0.193 0.065 0.490 16 E N -1.710 118.500 120.200 0.015 0.000 2.028 16 E HA -0.199 4.161 4.350 0.017 0.000 0.190 16 E C 2.720 179.349 176.600 0.047 0.000 0.984 16 E CA 2.939 59.355 56.400 0.028 0.000 0.800 16 E CB -0.521 29.197 29.700 0.030 0.000 0.758 16 E HN -0.679 7.491 8.360 0.001 0.191 0.448 17 S N -0.949 114.807 115.700 0.093 0.000 2.522 17 S HA -0.148 4.351 4.470 0.050 0.000 0.227 17 S C 0.864 175.506 174.600 0.069 0.000 0.986 17 S CA 2.076 60.335 58.200 0.099 0.000 0.929 17 S CB -0.235 63.076 63.200 0.185 0.000 0.769 17 S HN -0.551 7.828 8.310 0.114 0.000 0.529 18 A N -0.374 122.514 122.820 0.113 0.000 2.238 18 A HA 0.094 4.421 4.320 0.011 0.000 0.210 18 A C 0.167 177.765 177.584 0.023 0.000 1.179 18 A CA 0.141 52.220 52.037 0.069 0.000 0.827 18 A CB 0.257 19.334 19.000 0.129 0.000 0.856 18 A HN -0.689 7.393 8.150 0.132 0.147 0.488 19 G N -1.656 107.157 108.800 0.021 0.000 3.343 19 G HA2 0.027 3.991 3.960 0.006 0.000 0.279 19 G HA3 0.027 3.992 3.960 0.008 0.000 0.279 19 G C -0.966 173.934 174.900 -0.001 0.000 0.919 19 G CA 0.028 45.133 45.100 0.008 0.000 1.812 19 G HN -0.584 7.524 8.290 0.032 0.201 0.584 20 E N 3.307 123.503 120.200 -0.007 0.000 2.676 20 E HA 0.212 4.556 4.350 -0.010 0.000 0.222 20 E C -0.385 176.208 176.600 -0.012 0.000 0.968 20 E CA -1.273 55.120 56.400 -0.013 0.000 1.090 20 E CB 0.900 30.587 29.700 -0.023 0.000 1.066 20 E HN -0.428 7.870 8.360 -0.007 0.057 0.496 21 T N 0.083 114.632 114.554 -0.008 0.000 3.574 21 T HA -0.336 4.012 4.350 -0.004 0.000 0.406 21 T C -1.249 173.446 174.700 -0.009 0.000 0.765 21 T CA 1.891 63.987 62.100 -0.006 0.000 2.116 21 T CB -1.543 67.322 68.868 -0.006 0.000 1.724 21 T HN 0.175 8.343 8.240 -0.006 0.068 0.738 22 D N 0.642 121.036 120.400 -0.010 0.000 3.081 22 D HA 0.259 4.893 4.640 -0.011 0.000 0.243 22 D C 0.182 176.478 176.300 -0.007 0.000 1.388 22 D CA 0.464 54.457 54.000 -0.012 0.000 1.245 22 D CB 2.126 42.913 40.800 -0.021 0.000 1.319 22 D HN 0.392 8.758 8.370 -0.008 0.000 0.377 23 G N 0.262 109.059 108.800 -0.006 0.000 2.293 23 G HA2 -0.165 3.798 3.960 0.005 0.000 0.282 23 G HA3 -0.165 3.795 3.960 0.001 0.000 0.282 23 G C -1.899 173.002 174.900 0.002 0.000 1.299 23 G CA -0.402 44.699 45.100 0.001 0.000 1.018 23 G HN -0.320 7.965 8.290 -0.008 0.000 0.478 24 T N -3.019 111.541 114.554 0.010 0.000 3.882 24 T HA -0.334 4.030 4.350 0.024 0.000 0.366 24 T C -0.992 173.730 174.700 0.037 0.000 0.760 24 T CA 0.206 62.316 62.100 0.018 0.000 1.931 24 T CB -1.464 67.408 68.868 0.006 0.000 1.807 24 T HN -0.023 8.224 8.240 0.011 0.000 0.790 25 D N -1.715 118.714 120.400 0.049 0.000 2.525 25 D HA 0.210 4.934 4.640 0.139 0.000 0.249 25 D C -0.025 176.324 176.300 0.082 0.000 1.072 25 D CA -1.379 52.676 54.000 0.092 0.000 1.067 25 D CB 2.350 43.198 40.800 0.080 0.000 1.282 25 D HN -0.573 7.819 8.370 0.036 0.000 0.587 26 L N -4.143 117.129 121.223 0.080 0.000 2.022 26 L HA 0.095 4.471 4.340 0.061 0.000 0.204 26 L C 0.509 177.384 176.870 0.008 0.000 1.076 26 L CA 1.205 56.064 54.840 0.031 0.000 0.749 26 L CB 0.049 42.085 42.059 -0.039 0.000 0.903 26 L HN -0.092 8.209 8.230 0.119 0.000 0.439 27 S N -1.123 114.551 115.700 -0.043 0.000 3.583 27 S HA -0.313 4.116 4.470 -0.068 0.000 0.398 27 S C 0.088 174.701 174.600 0.022 0.000 0.769 27 S CA 0.501 58.685 58.200 -0.026 0.000 1.331 27 S CB 0.019 63.216 63.200 -0.006 0.000 1.457 27 S HN -0.131 8.127 8.310 -0.088 0.000 0.608 28 G N 4.360 113.191 108.800 0.052 0.000 2.460 28 G HA2 -0.264 3.752 3.960 0.094 0.000 0.208 28 G HA3 -0.264 3.746 3.960 0.083 0.000 0.208 28 G C -2.304 172.744 174.900 0.247 0.000 1.185 28 G CA -0.388 44.780 45.100 0.112 0.000 1.262 28 G HN -0.078 8.218 8.290 0.010 0.000 0.522 29 D N 1.738 122.249 120.400 0.184 0.000 2.210 29 D HA 0.216 4.934 4.640 0.132 0.000 0.249 29 D C -0.563 175.865 176.300 0.213 0.000 1.078 29 D CA -0.303 53.784 54.000 0.145 0.000 0.875 29 D CB 1.028 41.843 40.800 0.025 0.000 1.175 29 D HN 0.037 8.478 8.370 0.118 0.000 0.440 30 F N -1.457 118.443 119.950 -0.085 0.000 2.841 30 F HA 0.041 4.501 4.527 -0.110 0.000 0.410 30 F C -0.388 175.306 175.800 -0.177 0.000 0.898 30 F CA -0.017 57.907 58.000 -0.127 0.000 0.967 30 F CB -0.086 38.825 39.000 -0.149 0.000 1.227 30 F HN -0.310 7.801 8.300 -0.315 0.000 0.570 31 L N 2.517 123.081 121.223 -1.099 0.000 2.089 31 L HA -0.380 3.312 4.340 -1.080 0.000 0.213 31 L C 0.318 176.922 176.870 -0.443 0.000 1.079 31 L CA 3.067 57.363 54.840 -0.907 0.000 0.758 31 L CB -0.011 41.590 42.059 -0.763 0.000 0.891 31 L HN 0.069 7.559 8.230 -1.233 0.000 0.433 32 D N -3.096 117.116 120.400 -0.313 0.000 2.379 32 D HA -0.045 4.479 4.640 -0.193 0.000 0.208 32 D C -0.118 176.084 176.300 -0.162 0.000 1.065 32 D CA 1.112 54.992 54.000 -0.200 0.000 0.848 32 D CB 0.747 41.459 40.800 -0.146 0.000 0.949 32 D HN 0.133 8.284 8.370 -0.309 0.033 0.509 33 L N -0.970 120.149 121.223 -0.174 0.000 2.439 33 L HA -0.001 4.288 4.340 -0.085 0.000 0.259 33 L C -1.124 175.645 176.870 -0.169 0.000 1.129 33 L CA -0.307 54.461 54.840 -0.120 0.000 0.803 33 L CB 1.298 43.317 42.059 -0.066 0.000 1.161 33 L HN -0.329 7.594 8.230 -0.213 0.180 0.462 34 R N -0.974 119.472 120.500 -0.091 0.000 2.539 34 R HA 0.180 4.709 4.340 -0.105 -0.252 0.275 34 R C 1.902 178.174 176.300 -0.047 0.000 1.077 34 R CA -0.981 55.084 56.100 -0.059 0.000 1.097 34 R CB 0.381 30.705 30.300 0.041 0.000 1.018 34 R HN -0.079 8.164 8.270 -0.045 0.000 0.483 35 F N 3.633 123.629 119.950 0.077 0.000 2.120 35 F HA -0.473 4.119 4.527 0.108 0.000 0.300 35 F C 2.033 177.926 175.800 0.155 0.000 1.095 35 F CA 4.745 62.819 58.000 0.123 0.000 1.249 35 F CB -0.436 38.647 39.000 0.138 0.000 0.995 35 F HN -0.103 8.246 8.300 0.083 0.000 0.480 36 E N -0.903 119.478 120.200 0.301 0.000 2.130 36 E HA -0.432 4.028 4.350 0.183 0.000 0.196 36 E C 2.256 178.940 176.600 0.140 0.000 0.998 36 E CA 3.126 59.638 56.400 0.187 0.000 0.806 36 E CB -0.654 29.129 29.700 0.137 0.000 0.738 36 E HN 0.338 8.896 8.360 0.324 -0.004 0.459 37 D N -1.900 118.568 120.400 0.114 0.000 2.289 37 D HA -0.085 4.597 4.640 0.070 0.000 0.207 37 D C 1.340 177.696 176.300 0.093 0.000 0.966 37 D CA 1.833 55.880 54.000 0.078 0.000 0.868 37 D CB 0.607 41.432 40.800 0.043 0.000 0.943 37 D HN -0.420 7.854 8.370 0.111 0.163 0.514 38 I N -8.265 112.385 120.570 0.132 0.000 3.855 38 I HA 0.201 4.443 4.170 0.120 0.000 0.327 38 I C -0.176 176.102 176.117 0.269 0.000 1.359 38 I CA -1.063 60.335 61.300 0.164 0.000 1.142 38 I CB -0.748 37.325 38.000 0.122 0.000 1.041 38 I HN -0.599 7.550 8.210 0.148 0.150 0.403 39 G N -0.510 108.418 108.800 0.213 0.000 2.147 39 G HA2 -0.421 3.593 3.960 0.090 0.000 0.244 39 G HA3 -0.421 3.605 3.960 0.111 0.000 0.244 39 G C -0.668 174.301 174.900 0.115 0.000 1.005 39 G CA 0.565 45.752 45.100 0.145 0.000 0.713 39 G HN -0.635 7.669 8.290 0.173 0.089 0.515 40 Y N 1.867 122.235 120.300 0.114 0.000 2.504 40 Y HA 0.039 4.641 4.550 0.087 0.000 0.339 40 Y C -1.038 174.922 175.900 0.100 0.000 0.974 40 Y CA -1.061 57.120 58.100 0.135 0.000 1.232 40 Y CB -0.184 38.436 38.460 0.267 0.000 1.108 40 Y HN 0.018 8.430 8.280 0.419 0.120 0.509 41 D N 2.169 122.571 120.400 0.003 0.000 2.506 41 D HA 0.073 4.739 4.640 0.043 0.000 0.272 41 D C 0.776 177.069 176.300 -0.011 0.000 1.214 41 D CA -0.922 53.080 54.000 0.003 0.000 1.067 41 D CB 1.917 42.694 40.800 -0.039 0.000 1.117 41 D HN -0.330 7.948 8.370 -0.153 0.000 0.578 42 S N -0.742 114.946 115.700 -0.021 0.000 2.374 42 S HA -0.225 4.218 4.470 -0.045 0.000 0.227 42 S C 2.155 176.732 174.600 -0.038 0.000 1.037 42 S CA 3.173 61.353 58.200 -0.033 0.000 1.024 42 S CB -0.349 62.835 63.200 -0.027 0.000 0.861 42 S HN 0.272 8.573 8.310 -0.015 0.000 0.456 43 L N 0.440 121.636 121.223 -0.046 0.000 2.072 43 L HA -0.102 4.217 4.340 -0.035 0.000 0.205 43 L C 1.276 178.112 176.870 -0.058 0.000 1.079 43 L CA 2.549 57.360 54.840 -0.048 0.000 0.752 43 L CB -0.481 41.546 42.059 -0.053 0.000 0.906 43 L HN 0.069 8.605 8.230 -0.050 -0.336 0.436 44 A N -1.238 121.512 122.820 -0.118 0.000 1.877 44 A HA -0.305 3.909 4.320 -0.176 0.000 0.216 44 A C 2.203 179.839 177.584 0.086 0.000 1.186 44 A CA 2.947 54.856 52.037 -0.212 0.000 0.620 44 A CB -0.883 17.691 19.000 -0.710 0.000 0.822 44 A HN -0.090 8.327 8.150 -0.131 -0.345 0.443 45 L N -1.332 119.993 121.223 0.169 0.000 2.046 45 L HA -0.294 4.283 4.340 0.394 0.000 0.208 45 L C 1.834 178.729 176.870 0.042 0.000 1.077 45 L CA 2.919 57.859 54.840 0.165 0.000 0.747 45 L CB 0.223 42.197 42.059 -0.142 0.000 0.896 45 L HN 0.224 8.492 8.230 0.063 0.000 0.432 46 M N -2.423 117.178 119.600 0.002 0.000 2.229 46 M HA -0.319 4.150 4.480 -0.019 0.000 0.264 46 M C 1.731 178.044 176.300 0.021 0.000 1.063 46 M CA 3.041 58.337 55.300 -0.005 0.000 1.114 46 M CB -1.171 31.419 32.600 -0.017 0.000 1.387 46 M HN -0.311 7.974 8.290 -0.009 0.000 0.420 47 E N 0.157 120.380 120.200 0.039 0.000 2.072 47 E HA -0.249 4.116 4.350 0.025 0.000 0.191 47 E C 2.127 178.769 176.600 0.070 0.000 0.985 47 E CA 3.107 59.533 56.400 0.043 0.000 0.801 47 E CB -0.699 29.020 29.700 0.032 0.000 0.750 47 E HN -0.259 8.007 8.360 0.039 0.116 0.452 48 T N 3.220 117.845 114.554 0.118 0.000 2.674 48 T HA -0.347 4.064 4.350 0.102 0.000 0.265 48 T C 1.798 176.547 174.700 0.082 0.000 1.039 48 T CA 4.971 67.139 62.100 0.113 0.000 1.150 48 T CB -0.400 68.550 68.868 0.138 0.000 0.864 48 T HN -0.537 7.724 8.240 0.163 0.076 0.427 49 A N 0.367 123.225 122.820 0.063 0.000 1.865 49 A HA -0.324 4.036 4.320 0.067 0.000 0.217 49 A C 1.657 179.273 177.584 0.052 0.000 1.191 49 A CA 3.066 55.133 52.037 0.051 0.000 0.623 49 A CB -0.978 18.032 19.000 0.016 0.000 0.826 49 A HN 0.030 8.214 8.150 0.057 0.000 0.444 50 A N -2.070 120.772 122.820 0.036 0.000 1.940 50 A HA -0.193 4.400 4.320 0.025 -0.257 0.219 50 A C 2.329 179.929 177.584 0.026 0.000 1.176 50 A CA 2.639 54.692 52.037 0.026 0.000 0.631 50 A CB -0.655 18.355 19.000 0.015 0.000 0.814 50 A HN 0.559 8.609 8.150 0.031 0.118 0.446 51 R N -2.055 118.464 120.500 0.033 0.000 2.070 51 R HA -0.290 4.049 4.340 -0.001 0.000 0.233 51 R C 2.670 178.985 176.300 0.024 0.000 1.137 51 R CA 2.566 58.679 56.100 0.021 0.000 0.945 51 R CB -0.552 29.768 30.300 0.033 0.000 0.845 51 R HN -0.425 7.774 8.270 0.042 0.096 0.430 52 L N -1.039 120.239 121.223 0.091 0.000 2.027 52 L HA -0.365 4.104 4.340 0.215 0.000 0.206 52 L C 2.010 179.005 176.870 0.209 0.000 1.074 52 L CA 3.099 58.063 54.840 0.207 0.000 0.745 52 L CB -0.415 41.795 42.059 0.251 0.000 0.898 52 L HN -0.194 8.092 8.230 0.092 0.000 0.433 53 E N -0.440 119.835 120.200 0.126 0.000 2.033 53 E HA -0.453 3.974 4.350 0.129 0.000 0.199 53 E C 2.928 179.567 176.600 0.065 0.000 1.011 53 E CA 3.657 60.117 56.400 0.100 0.000 0.815 53 E CB -0.312 29.423 29.700 0.057 0.000 0.755 53 E HN 0.584 8.892 8.360 0.098 0.112 0.451 54 S N -1.505 114.207 115.700 0.020 0.000 2.382 54 S HA -0.262 4.209 4.470 0.001 0.000 0.228 54 S C 1.114 175.679 174.600 -0.058 0.000 1.027 54 S CA 3.471 61.664 58.200 -0.011 0.000 0.991 54 S CB -0.051 63.138 63.200 -0.018 0.000 0.823 54 S HN -0.405 7.918 8.310 0.021 0.000 0.469 55 R N 0.339 120.757 120.500 -0.137 0.000 2.066 55 R HA -0.235 3.971 4.340 -0.223 0.000 0.232 55 R C 1.643 177.747 176.300 -0.327 0.000 1.131 55 R CA 2.581 58.493 56.100 -0.314 0.000 0.955 55 R CB 0.345 30.293 30.300 -0.586 0.000 0.851 55 R HN -0.824 7.367 8.270 -0.109 0.013 0.432 56 Y N -5.292 115.014 120.300 0.011 0.000 2.482 56 Y HA 0.059 4.615 4.550 0.010 0.000 0.270 56 Y C -0.543 175.363 175.900 0.009 0.000 1.152 56 Y CA 0.187 58.293 58.100 0.010 0.000 1.292 56 Y CB 0.908 39.376 38.460 0.013 0.000 1.070 56 Y HN -0.474 7.781 8.280 -0.042 0.000 0.528 57 G N -0.965 107.900 108.800 0.109 0.000 2.414 57 G HA2 -0.364 3.621 3.960 0.042 0.000 0.256 57 G HA3 -0.364 3.634 3.960 0.064 0.000 0.256 57 G C -1.442 173.501 174.900 0.072 0.000 1.128 57 G CA 0.043 45.184 45.100 0.069 0.000 0.944 57 G HN -0.160 8.136 8.290 0.077 0.040 0.500 58 V N -5.022 114.938 119.914 0.077 0.000 3.156 58 V HA 0.491 4.638 4.120 0.046 0.000 0.310 58 V C -2.871 173.250 176.094 0.045 0.000 1.234 58 V CA -2.789 59.547 62.300 0.059 0.000 1.065 58 V CB 3.397 35.259 31.823 0.065 0.000 1.088 58 V HN -0.085 8.041 8.190 0.085 0.116 0.451 59 S N -1.400 114.320 115.700 0.034 0.000 2.614 59 S HA 0.290 4.777 4.470 0.028 0.000 0.275 59 S C -0.969 173.644 174.600 0.021 0.000 1.161 59 S CA -1.041 57.174 58.200 0.026 0.000 0.969 59 S CB 1.019 64.230 63.200 0.018 0.000 1.059 59 S HN -0.095 8.234 8.310 0.032 0.000 0.482 60 I N 8.039 128.620 120.570 0.019 0.000 2.385 60 I HA 0.298 4.476 4.170 0.014 0.000 0.294 60 I C -1.888 174.233 176.117 0.005 0.000 0.988 60 I CA -2.772 58.536 61.300 0.013 0.000 1.265 60 I CB 0.523 38.531 38.000 0.013 0.000 1.388 60 I HN 0.437 9.092 8.210 0.021 -0.432 0.480 61 P HA 0.077 4.497 4.420 0.001 0.000 0.263 61 P C 0.164 177.461 177.300 -0.006 0.000 1.195 61 P CA -0.372 62.728 63.100 -0.000 0.000 0.762 61 P CB 0.563 32.264 31.700 0.001 0.000 0.799 62 D N 3.933 124.328 120.400 -0.008 0.000 2.182 62 D HA -0.413 4.216 4.640 -0.018 0.000 0.201 62 D C 0.876 177.166 176.300 -0.017 0.000 0.986 62 D CA 3.298 57.290 54.000 -0.014 0.000 0.847 62 D CB -0.309 40.484 40.800 -0.012 0.000 0.942 62 D HN 0.428 8.795 8.370 -0.005 0.000 0.467 63 D N -0.871 119.522 120.400 -0.011 0.000 2.183 63 D HA -0.135 4.498 4.640 -0.011 0.000 0.203 63 D C 2.220 178.514 176.300 -0.010 0.000 0.969 63 D CA 2.385 56.380 54.000 -0.009 0.000 0.842 63 D CB -0.250 40.548 40.800 -0.004 0.000 0.957 63 D HN 0.309 8.655 8.370 -0.007 0.020 0.484 64 V N 0.520 120.429 119.914 -0.009 0.000 2.871 64 V HA -0.221 3.898 4.120 -0.001 0.000 0.256 64 V C 1.184 177.267 176.094 -0.018 0.000 1.082 64 V CA 2.041 64.337 62.300 -0.006 0.000 1.105 64 V CB -0.656 31.168 31.823 0.002 0.000 0.713 64 V HN -0.828 7.238 8.190 -0.007 0.120 0.473 65 A N -1.438 121.362 122.820 -0.035 0.000 2.070 65 A HA -0.085 4.187 4.320 -0.081 0.000 0.220 65 A C 0.950 178.471 177.584 -0.106 0.000 1.159 65 A CA 2.559 54.550 52.037 -0.075 0.000 0.656 65 A CB -0.489 18.468 19.000 -0.072 0.000 0.800 65 A HN -0.084 7.945 8.150 -0.026 0.105 0.453 66 G N -4.355 104.409 108.800 -0.059 0.000 3.233 66 G HA2 0.151 4.066 3.960 -0.073 0.000 0.234 66 G HA3 0.151 4.091 3.960 -0.032 0.000 0.234 66 G C -0.079 174.813 174.900 -0.013 0.000 1.137 66 G CA 0.026 45.098 45.100 -0.046 0.000 0.763 66 G HN -0.549 7.561 8.290 -0.040 0.156 0.549 67 R N -1.238 119.259 120.500 -0.005 0.000 2.307 67 R HA 0.113 4.468 4.340 0.024 0.000 0.200 67 R C -0.392 175.936 176.300 0.047 0.000 0.893 67 R CA -0.083 56.028 56.100 0.020 0.000 1.042 67 R CB 1.653 31.962 30.300 0.015 0.000 1.059 67 R HN -0.276 7.750 8.270 -0.018 0.233 0.530 68 V N -2.157 117.786 119.914 0.049 0.000 2.405 68 V HA 0.024 4.442 4.120 0.133 -0.218 0.264 68 V C -0.998 175.266 176.094 0.283 0.000 1.048 68 V CA -0.567 61.816 62.300 0.139 0.000 0.966 68 V CB -0.797 31.106 31.823 0.134 0.000 1.015 68 V HN -0.673 7.517 8.190 0.001 0.000 0.477 69 D N 5.580 126.148 120.400 0.280 0.000 2.355 69 D HA 0.130 5.012 4.640 0.404 0.000 0.206 69 D C -0.660 175.792 176.300 0.254 0.000 1.010 69 D CA 2.505 56.690 54.000 0.308 0.000 0.875 69 D CB 2.189 43.077 40.800 0.147 0.000 0.966 69 D HN 0.887 9.799 8.370 0.188 -0.430 0.512 70 T N -5.833 108.803 114.554 0.138 0.000 2.876 70 T HA 0.816 5.034 4.350 -0.474 -0.153 0.289 70 T C -1.672 172.876 174.700 -0.254 0.000 1.014 70 T CA -3.638 58.334 62.100 -0.214 0.000 0.986 70 T CB 1.763 70.549 68.868 -0.136 0.000 1.021 70 T HN -0.868 7.645 8.240 0.211 -0.146 0.458 71 P HA -0.284 4.210 4.420 0.124 0.000 0.218 71 P C 0.933 178.185 177.300 -0.080 0.000 1.148 71 P CA 2.735 65.700 63.100 -0.225 0.000 0.822 71 P CB 0.129 31.682 31.700 -0.246 0.000 0.784 72 R N -2.357 118.041 120.500 -0.169 0.000 2.094 72 R HA -0.432 3.830 4.340 -0.131 0.000 0.239 72 R C 1.662 177.944 176.300 -0.031 0.000 1.137 72 R CA 3.998 60.029 56.100 -0.115 0.000 0.943 72 R CB -0.219 30.004 30.300 -0.128 0.000 0.850 72 R HN 0.176 8.282 8.270 -0.255 0.011 0.433 73 E N -0.720 119.482 120.200 0.004 0.000 2.106 73 E HA -0.254 4.109 4.350 0.021 0.000 0.192 73 E C 2.463 179.114 176.600 0.085 0.000 0.984 73 E CA 2.677 59.104 56.400 0.046 0.000 0.806 73 E CB -0.124 29.616 29.700 0.066 0.000 0.750 73 E HN -0.730 7.536 8.360 -0.017 0.084 0.458 74 L N 0.024 121.343 121.223 0.160 0.000 2.093 74 L HA -0.240 4.181 4.340 0.136 0.000 0.208 74 L C 1.441 178.376 176.870 0.109 0.000 1.085 74 L CA 2.599 57.548 54.840 0.183 0.000 0.755 74 L CB -0.601 41.693 42.059 0.392 0.000 0.904 74 L HN -0.056 8.210 8.230 0.192 0.079 0.435 75 L N -0.225 121.048 121.223 0.083 0.000 2.012 75 L HA -0.402 3.968 4.340 0.051 0.000 0.210 75 L C 1.192 178.071 176.870 0.014 0.000 1.073 75 L CA 3.739 58.602 54.840 0.040 0.000 0.748 75 L CB -0.484 41.579 42.059 0.007 0.000 0.891 75 L HN 0.598 8.765 8.230 0.085 0.114 0.431 76 D N -1.713 118.693 120.400 0.010 0.000 2.144 76 D HA -0.321 4.313 4.640 -0.011 0.000 0.199 76 D C 1.938 178.242 176.300 0.007 0.000 0.984 76 D CA 3.623 57.623 54.000 0.000 0.000 0.834 76 D CB 0.154 40.954 40.800 -0.001 0.000 0.955 76 D HN -0.445 7.933 8.370 0.014 0.000 0.465 77 L N -0.222 121.015 121.223 0.022 0.000 2.083 77 L HA -0.259 4.090 4.340 0.016 0.000 0.209 77 L C 1.662 178.541 176.870 0.015 0.000 1.083 77 L CA 3.190 58.044 54.840 0.022 0.000 0.752 77 L CB -0.034 42.046 42.059 0.035 0.000 0.899 77 L HN -0.450 7.696 8.230 0.035 0.104 0.433 78 I N -1.341 119.239 120.570 0.016 0.000 2.406 78 I HA -0.536 3.642 4.170 0.013 0.000 0.249 78 I C 1.705 177.807 176.117 -0.026 0.000 1.122 78 I CA 4.005 65.307 61.300 0.004 0.000 1.431 78 I CB -0.536 37.471 38.000 0.012 0.000 1.087 78 I HN -0.143 7.991 8.210 0.025 0.091 0.424 79 N N 0.905 119.585 118.700 -0.033 0.000 2.223 79 N HA -0.287 4.409 4.740 -0.073 0.000 0.185 79 N C 2.622 178.114 175.510 -0.031 0.000 1.016 79 N CA 3.200 56.222 53.050 -0.047 0.000 0.863 79 N CB -0.606 37.855 38.487 -0.043 0.000 0.983 79 N HN 0.426 8.625 8.380 -0.020 0.169 0.429 80 G N -1.438 107.353 108.800 -0.016 0.000 2.408 80 G HA2 -0.145 3.808 3.960 -0.012 0.000 0.217 80 G HA3 -0.145 3.812 3.960 -0.005 0.000 0.217 80 G C -0.102 174.794 174.900 -0.007 0.000 1.150 80 G CA 1.612 46.706 45.100 -0.010 0.000 0.776 80 G HN 0.407 8.574 8.290 -0.012 0.115 0.542 81 A N 1.257 124.074 122.820 -0.005 0.000 1.929 81 A HA -0.188 4.135 4.320 0.005 0.000 0.216 81 A C 2.315 179.897 177.584 -0.002 0.000 1.176 81 A CA 2.010 54.049 52.037 0.002 0.000 0.628 81 A CB -0.160 18.847 19.000 0.012 0.000 0.816 81 A HN -0.752 7.279 8.150 -0.006 0.116 0.444 82 L N -1.497 119.714 121.223 -0.021 0.000 2.131 82 L HA -0.382 3.949 4.340 -0.016 0.000 0.210 82 L C 2.736 179.592 176.870 -0.022 0.000 1.092 82 L CA 2.767 57.586 54.840 -0.035 0.000 0.759 82 L CB -0.536 41.465 42.059 -0.097 0.000 0.903 82 L HN 0.497 8.524 8.230 -0.030 0.184 0.435 83 A N -2.035 120.773 122.820 -0.020 0.000 2.070 83 A HA -0.200 4.111 4.320 -0.015 0.000 0.220 83 A C 1.044 178.626 177.584 -0.004 0.000 1.159 83 A CA 2.209 54.239 52.037 -0.013 0.000 0.656 83 A CB -0.447 18.546 19.000 -0.012 0.000 0.800 83 A HN -0.503 7.616 8.150 -0.022 0.018 0.453 84 E N -3.681 116.519 120.200 0.000 0.000 2.558 84 E HA 0.168 4.521 4.350 0.005 0.000 0.205 84 E C -0.961 175.646 176.600 0.012 0.000 1.006 84 E CA -0.859 55.544 56.400 0.006 0.000 0.961 84 E CB 0.526 30.229 29.700 0.006 0.000 1.044 84 E HN -0.458 7.731 8.360 -0.001 0.170 0.465 85 A N -0.640 122.189 122.820 0.015 0.000 2.806 85 A HA 0.233 4.572 4.320 0.030 0.000 0.254 85 A C -1.350 176.253 177.584 0.032 0.000 1.437 85 A CA -0.922 51.133 52.037 0.029 0.000 0.903 85 A CB 2.305 21.330 19.000 0.042 0.000 1.609 85 A HN -0.478 7.478 8.150 0.008 0.199 0.505 86 A N 0.000 122.848 122.820 0.047 0.000 2.254 86 A HA 0.000 4.340 4.320 0.033 0.000 0.244 86 A CA 0.000 52.064 52.037 0.045 0.000 0.836 86 A CB 0.000 19.023 19.000 0.038 0.000 0.831 86 A HN 0.000 8.188 8.150 0.063 0.000 0.486