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 2ib1_1_A DATA FIRST_RESID 138 DATA SEQUENCE PQQQQEEVQR LLMMGEPAKG WQELAGHLGY QAEAVETMAC DQMPAYTLLR DATA SEQUENCE NWAAQEGNRA TLRVLEDALA AIGREDVVQV LSSPAESSSV V 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 138 P HA 0.000 4.398 4.420 -0.036 0.000 0.216 138 P C 0.000 177.257 177.300 -0.072 0.000 1.155 138 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 138 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 139 Q N -1.939 117.811 119.800 -0.084 0.000 2.016 139 Q HA -0.273 3.944 4.340 -0.206 0.000 0.200 139 Q C 1.928 177.837 176.000 -0.150 0.000 0.978 139 Q CA 3.204 58.920 55.803 -0.145 0.000 0.833 139 Q CB 0.016 28.692 28.738 -0.103 0.000 0.895 139 Q HN 0.000 8.233 8.270 -0.061 0.000 0.427 140 Q N -0.170 119.582 119.800 -0.080 0.000 2.368 140 Q HA -0.270 4.156 4.340 -0.051 -0.117 0.210 140 Q C 1.727 177.694 176.000 -0.055 0.000 0.982 140 Q CA 2.838 58.609 55.803 -0.054 0.000 0.884 140 Q CB -1.265 27.458 28.738 -0.026 0.000 0.933 140 Q HN 0.417 8.651 8.270 -0.059 0.000 0.460 141 Q N -1.360 118.403 119.800 -0.062 0.000 2.436 141 Q HA -0.155 4.170 4.340 -0.026 0.000 0.209 141 Q C 0.942 176.908 176.000 -0.057 0.000 0.965 141 Q CA 2.482 58.259 55.803 -0.043 0.000 0.910 141 Q CB -0.178 28.545 28.738 -0.026 0.000 0.980 141 Q HN 0.313 8.358 8.270 -0.070 0.183 0.491 142 Q N -2.026 117.702 119.800 -0.120 0.000 2.471 142 Q HA -0.003 4.294 4.340 -0.072 0.000 0.241 142 Q C 1.847 177.774 176.000 -0.122 0.000 0.886 142 Q CA 1.644 57.359 55.803 -0.147 0.000 0.953 142 Q CB 1.220 29.792 28.738 -0.277 0.000 1.108 142 Q HN 0.271 8.257 8.270 -0.156 0.190 0.575 143 E N 1.330 121.437 120.200 -0.155 0.000 2.204 143 E HA -0.343 4.073 4.350 0.109 0.000 0.194 143 E C 2.158 178.774 176.600 0.028 0.000 0.989 143 E CA 3.903 60.302 56.400 -0.002 0.000 0.824 143 E CB -0.156 29.557 29.700 0.021 0.000 0.756 143 E HN 0.216 8.448 8.360 -0.214 0.000 0.477 144 E N -1.449 118.750 120.200 -0.002 0.000 2.132 144 E HA -0.089 4.273 4.350 0.020 0.000 0.193 144 E C 2.783 179.391 176.600 0.013 0.000 0.951 144 E CA 2.497 58.903 56.400 0.010 0.000 0.843 144 E CB 0.179 29.880 29.700 0.002 0.000 0.807 144 E HN -0.358 7.865 8.360 -0.028 0.120 0.467 145 V N 1.769 121.686 119.914 0.005 0.000 2.287 145 V HA -0.516 3.613 4.120 0.015 0.000 0.248 145 V C 1.220 177.331 176.094 0.028 0.000 1.053 145 V CA 4.982 67.290 62.300 0.013 0.000 1.027 145 V CB 0.155 31.983 31.823 0.008 0.000 0.646 145 V HN -0.333 7.852 8.190 -0.009 0.000 0.447 146 Q N -2.073 117.747 119.800 0.033 0.000 2.308 146 Q HA -0.280 4.094 4.340 0.058 0.000 0.209 146 Q C 1.748 177.777 176.000 0.049 0.000 0.985 146 Q CA 2.462 58.295 55.803 0.051 0.000 0.881 146 Q CB -0.028 28.752 28.738 0.069 0.000 0.917 146 Q HN -0.411 7.761 8.270 0.020 0.110 0.443 147 R N -0.324 120.200 120.500 0.041 0.000 4.779 147 R HA -0.062 4.300 4.340 0.036 0.000 0.217 147 R C -1.037 175.281 176.300 0.031 0.000 1.934 147 R CA 0.059 56.180 56.100 0.035 0.000 1.623 147 R CB -2.103 28.215 30.300 0.031 0.000 1.364 147 R HN -0.354 7.767 8.270 0.037 0.171 0.799 148 L N -1.344 119.901 121.223 0.037 0.000 2.726 148 L HA 0.134 4.491 4.340 0.029 0.000 0.287 148 L C -0.479 176.417 176.870 0.043 0.000 1.047 148 L CA 1.552 56.412 54.840 0.034 0.000 1.304 148 L CB 0.883 42.960 42.059 0.029 0.000 2.440 148 L HN 0.216 8.373 8.230 0.044 0.099 0.569 149 L N -5.875 115.385 121.223 0.061 0.000 2.600 149 L HA 0.229 4.610 4.340 0.068 0.000 0.213 149 L C 1.023 177.959 176.870 0.109 0.000 1.045 149 L CA 0.661 55.552 54.840 0.085 0.000 0.863 149 L CB 0.233 42.355 42.059 0.105 0.000 1.189 149 L HN -0.873 7.395 8.230 0.063 0.000 0.484 150 M N -0.071 119.589 119.600 0.101 0.000 2.143 150 M HA -0.324 4.212 4.480 0.094 0.000 0.258 150 M C 0.445 176.776 176.300 0.051 0.000 1.071 150 M CA 1.479 56.821 55.300 0.071 0.000 1.088 150 M CB 0.718 33.335 32.600 0.029 0.000 1.360 150 M HN -0.823 7.523 8.290 0.092 0.000 0.404 151 M N -2.367 117.260 119.600 0.045 0.000 2.921 151 M HA -0.336 4.158 4.480 0.024 0.000 0.319 151 M C 0.024 176.349 176.300 0.040 0.000 1.710 151 M CA 2.009 57.329 55.300 0.034 0.000 1.471 151 M CB -1.859 30.759 32.600 0.029 0.000 1.832 151 M HN -0.104 8.198 8.290 0.048 0.016 0.467 152 G N 1.698 110.521 108.800 0.038 0.000 2.227 152 G HA2 -0.249 3.731 3.960 0.033 0.000 0.168 152 G HA3 -0.249 3.739 3.960 0.046 0.000 0.168 152 G C -0.582 174.357 174.900 0.064 0.000 1.006 152 G CA -0.583 44.544 45.100 0.044 0.000 0.684 152 G HN 0.084 8.390 8.290 0.028 0.000 0.489 153 E N -1.392 118.854 120.200 0.076 0.000 2.302 153 E HA -0.308 4.102 4.350 0.100 0.000 0.186 153 E C -1.651 175.079 176.600 0.216 0.000 1.444 153 E CA -0.031 56.440 56.400 0.117 0.000 0.671 153 E CB -1.950 27.791 29.700 0.069 0.000 1.122 153 E HN -0.080 8.213 8.360 0.059 0.102 0.366 154 P HA 0.073 4.576 4.420 0.138 0.000 0.274 154 P C -0.990 176.467 177.300 0.261 0.000 1.237 154 P CA -0.633 62.604 63.100 0.229 0.000 0.793 154 P CB 1.570 33.373 31.700 0.173 0.000 0.977 155 A N -0.911 121.928 122.820 0.031 0.000 2.275 155 A HA 0.003 4.249 4.320 -0.123 0.000 0.212 155 A C -0.471 176.888 177.584 -0.375 0.000 1.201 155 A CA 0.519 52.473 52.037 -0.139 0.000 0.843 155 A CB 0.158 19.118 19.000 -0.067 0.000 0.873 155 A HN 0.319 8.482 8.150 0.021 0.000 0.492 156 K N -4.007 116.206 120.400 -0.312 0.000 2.502 156 K HA 0.191 4.306 4.320 -0.342 0.000 0.256 156 K C 0.843 177.200 176.600 -0.405 0.000 1.053 156 K CA -1.305 54.792 56.287 -0.316 0.000 1.002 156 K CB 1.384 33.793 32.500 -0.151 0.000 1.384 156 K HN -0.864 7.219 8.250 -0.172 0.064 0.537 157 G N 0.283 108.941 108.800 -0.237 0.000 2.793 157 G HA2 -0.426 3.470 3.960 -0.107 0.000 0.334 157 G HA3 -0.426 3.500 3.960 -0.056 0.000 0.334 157 G C 0.608 175.390 174.900 -0.197 0.000 1.186 157 G CA 1.619 46.630 45.100 -0.150 0.000 0.960 157 G HN 0.694 9.277 8.290 -0.184 -0.403 0.562 158 W N 2.489 123.748 121.300 -0.068 0.000 2.308 158 W HA -0.510 4.067 4.660 -0.138 0.000 0.301 158 W C 0.829 177.294 176.519 -0.089 0.000 1.220 158 W CA 1.922 59.211 57.345 -0.093 0.000 1.240 158 W CB -1.165 28.259 29.460 -0.060 0.000 1.142 158 W HN -0.110 8.167 8.180 0.162 0.000 0.521 159 Q N 0.397 119.462 119.800 -1.226 0.000 2.049 159 Q HA -0.388 3.439 4.340 -0.855 0.000 0.198 159 Q C 2.330 178.055 176.000 -0.457 0.000 0.971 159 Q CA 3.166 58.310 55.803 -1.098 0.000 0.833 159 Q CB -0.348 27.532 28.738 -1.430 0.000 0.896 159 Q HN -0.588 6.580 8.270 -1.809 0.016 0.434 160 E N -1.078 118.889 120.200 -0.388 0.000 2.209 160 E HA -0.333 3.903 4.350 -0.189 0.000 0.196 160 E C 2.298 178.802 176.600 -0.161 0.000 0.993 160 E CA 3.029 59.298 56.400 -0.218 0.000 0.819 160 E CB -0.542 29.052 29.700 -0.177 0.000 0.745 160 E HN 0.051 8.062 8.360 -0.475 0.063 0.477 161 L N -1.920 119.186 121.223 -0.194 0.000 2.046 161 L HA -0.241 3.975 4.340 -0.207 0.000 0.208 161 L C 2.090 178.840 176.870 -0.200 0.000 1.077 161 L CA 2.827 57.529 54.840 -0.230 0.000 0.747 161 L CB -0.459 41.408 42.059 -0.320 0.000 0.896 161 L HN 0.392 8.362 8.230 -0.224 0.125 0.432 162 A N -1.673 121.065 122.820 -0.137 0.000 1.997 162 A HA -0.323 3.962 4.320 -0.058 0.000 0.221 162 A C 2.122 179.720 177.584 0.023 0.000 1.172 162 A CA 3.145 55.173 52.037 -0.016 0.000 0.645 162 A CB -1.247 17.827 19.000 0.124 0.000 0.813 162 A HN -0.210 7.763 8.150 -0.141 0.093 0.454 163 G N -2.842 105.949 108.800 -0.014 0.000 2.422 163 G HA2 -0.294 3.674 3.960 0.013 0.000 0.218 163 G HA3 -0.294 3.656 3.960 -0.018 0.000 0.218 163 G C 0.926 175.854 174.900 0.046 0.000 1.146 163 G CA 1.860 46.963 45.100 0.005 0.000 0.769 163 G HN -0.430 7.681 8.290 -0.060 0.143 0.547 164 H N 1.863 120.891 119.070 -0.069 0.000 2.547 164 H HA 0.109 4.663 4.556 -0.002 0.000 0.272 164 H C 1.381 176.697 175.328 -0.021 0.000 0.971 164 H CA 0.722 56.746 56.048 -0.040 0.000 1.245 164 H CB 0.594 30.319 29.762 -0.062 0.000 1.440 164 H HN -0.255 7.956 8.280 0.067 0.109 0.540 165 L N -1.328 119.909 121.223 0.025 0.000 2.395 165 L HA -0.170 4.188 4.340 0.028 0.000 0.218 165 L C 0.208 177.174 176.870 0.160 0.000 1.130 165 L CA 0.722 55.522 54.840 -0.067 0.000 0.826 165 L CB 0.496 42.276 42.059 -0.466 0.000 0.941 165 L HN 0.032 8.025 8.230 -0.051 0.206 0.451 166 G N -3.060 105.838 108.800 0.163 0.000 2.171 166 G HA2 -0.373 3.671 3.960 0.140 0.000 0.238 166 G HA3 -0.373 3.702 3.960 0.192 0.000 0.238 166 G C -0.327 174.725 174.900 0.253 0.000 1.039 166 G CA -0.005 45.205 45.100 0.183 0.000 0.759 166 G HN -0.590 7.735 8.290 0.127 0.041 0.501 167 Y N 1.521 121.848 120.300 0.045 0.000 2.488 167 Y HA 0.165 4.752 4.550 0.062 0.000 0.385 167 Y C -1.202 174.722 175.900 0.039 0.000 1.371 167 Y CA -1.298 56.831 58.100 0.049 0.000 1.712 167 Y CB 1.415 39.903 38.460 0.048 0.000 1.715 167 Y HN -0.090 8.347 8.280 0.262 0.000 0.607 168 Q N -3.331 116.413 119.800 -0.092 0.000 2.418 168 Q HA 0.207 4.540 4.340 -0.013 0.000 0.282 168 Q C -0.736 175.221 176.000 -0.071 0.000 1.044 168 Q CA -1.413 54.336 55.803 -0.089 0.000 0.813 168 Q CB 2.045 30.701 28.738 -0.137 0.000 1.428 168 Q HN 0.021 8.047 8.270 -0.405 0.000 0.402 169 A N 2.344 125.152 122.820 -0.020 0.000 1.908 169 A HA -0.341 4.006 4.320 0.045 0.000 0.218 169 A C 1.931 179.514 177.584 -0.001 0.000 1.181 169 A CA 3.620 55.663 52.037 0.010 0.000 0.627 169 A CB -0.541 18.463 19.000 0.006 0.000 0.818 169 A HN 0.729 8.869 8.150 -0.018 0.000 0.445 170 E N -1.946 118.228 120.200 -0.043 0.000 2.160 170 E HA -0.326 4.013 4.350 -0.018 0.000 0.195 170 E C 1.301 177.862 176.600 -0.066 0.000 0.991 170 E CA 3.417 59.789 56.400 -0.047 0.000 0.810 170 E CB -0.497 29.166 29.700 -0.062 0.000 0.742 170 E HN 0.557 8.873 8.360 -0.055 0.011 0.466 171 A N -2.163 120.560 122.820 -0.161 0.000 2.014 171 A HA -0.087 4.173 4.320 -0.099 0.000 0.210 171 A C 1.279 178.914 177.584 0.085 0.000 1.188 171 A CA 2.524 54.436 52.037 -0.209 0.000 0.731 171 A CB 0.220 18.703 19.000 -0.862 0.000 0.858 171 A HN -0.400 7.486 8.150 -0.209 0.139 0.464 172 V N 0.125 120.139 119.914 0.167 0.000 2.594 172 V HA -0.543 3.993 4.120 0.693 0.000 0.253 172 V C 1.459 177.797 176.094 0.407 0.000 1.069 172 V CA 4.438 67.000 62.300 0.437 0.000 1.082 172 V CB -0.027 31.974 31.823 0.297 0.000 0.680 172 V HN 0.812 8.816 8.190 0.029 0.203 0.469 173 E N -1.177 119.147 120.200 0.205 0.000 2.107 173 E HA -0.200 4.275 4.350 0.209 0.000 0.191 173 E C 1.053 177.715 176.600 0.103 0.000 0.982 173 E CA 2.855 59.348 56.400 0.156 0.000 0.809 173 E CB 0.106 29.856 29.700 0.082 0.000 0.756 173 E HN 0.017 8.333 8.360 0.130 0.122 0.459 174 T N -0.103 114.497 114.554 0.077 0.000 2.894 174 T HA -0.170 4.185 4.350 0.009 0.000 0.258 174 T C 1.640 176.332 174.700 -0.013 0.000 1.043 174 T CA 2.775 64.892 62.100 0.029 0.000 1.141 174 T CB 0.170 69.056 68.868 0.031 0.000 0.873 174 T HN -0.890 7.296 8.240 0.089 0.108 0.449 175 M N 2.784 122.411 119.600 0.044 0.000 2.103 175 M HA -0.506 3.962 4.480 -0.019 0.000 0.255 175 M C 1.918 177.930 176.300 -0.480 0.000 1.074 175 M CA 4.348 59.598 55.300 -0.084 0.000 1.090 175 M CB -0.086 32.592 32.600 0.129 0.000 1.325 175 M HN 0.749 9.017 8.290 0.163 0.120 0.403 176 A N -2.639 119.759 122.820 -0.702 0.000 2.076 176 A HA -0.207 3.258 4.320 -1.426 0.000 0.220 176 A C 0.429 177.785 177.584 -0.379 0.000 1.160 176 A CA 2.338 53.886 52.037 -0.815 0.000 0.653 176 A CB -0.487 18.307 19.000 -0.344 0.000 0.801 176 A HN -0.300 7.593 8.150 -0.417 0.007 0.455 177 C N -5.031 114.137 119.300 -0.220 0.000 2.969 177 C HA 0.154 4.529 4.460 -0.142 0.000 0.260 177 C C -1.626 173.304 174.990 -0.099 0.000 1.618 177 C CA -0.924 58.015 59.018 -0.131 0.000 1.774 177 C CB 1.061 28.757 27.740 -0.074 0.000 3.063 177 C HN 0.081 8.013 8.230 -0.190 0.183 0.506 178 D N 2.498 122.831 120.400 -0.112 0.000 2.540 178 D HA 0.146 4.760 4.640 -0.044 0.000 0.251 178 D C -1.097 175.167 176.300 -0.060 0.000 1.159 178 D CA -1.247 52.717 54.000 -0.060 0.000 0.974 178 D CB -0.747 40.041 40.800 -0.019 0.000 0.996 178 D HN -0.477 7.679 8.370 -0.171 0.112 0.512 179 Q N 2.368 122.127 119.800 -0.069 0.000 2.435 179 Q HA -0.486 3.794 4.340 -0.101 0.000 0.286 179 Q C -1.985 173.973 176.000 -0.071 0.000 1.229 179 Q CA 0.955 56.710 55.803 -0.080 0.000 0.884 179 Q CB -0.712 27.990 28.738 -0.059 0.000 1.245 179 Q HN 0.011 8.239 8.270 -0.070 0.000 0.488 180 M N -8.016 111.526 119.600 -0.096 0.000 4.047 180 M HA -0.267 4.115 4.480 -0.163 0.000 0.157 180 M C -1.743 174.497 176.300 -0.101 0.000 1.532 180 M CA -0.147 55.095 55.300 -0.096 0.000 1.097 180 M CB -0.825 31.774 32.600 -0.002 0.000 1.346 180 M HN -0.162 8.044 8.290 -0.118 0.013 0.190 181 P HA -0.133 4.163 4.420 -0.208 0.000 0.216 181 P C 0.483 177.742 177.300 -0.069 0.000 1.153 181 P CA 2.847 65.791 63.100 -0.260 0.000 0.848 181 P CB 0.448 31.738 31.700 -0.683 0.000 0.787 182 A N -3.101 119.702 122.820 -0.028 0.000 1.929 182 A HA -0.255 4.077 4.320 0.022 0.000 0.216 182 A C 1.405 179.001 177.584 0.019 0.000 1.176 182 A CA 2.544 54.593 52.037 0.019 0.000 0.628 182 A CB -0.706 18.313 19.000 0.032 0.000 0.816 182 A HN -0.214 8.103 8.150 -0.069 -0.208 0.444 183 Y N -1.417 118.863 120.300 -0.034 0.000 2.153 183 Y HA -0.312 4.415 4.550 -0.005 -0.180 0.289 183 Y C 2.511 178.404 175.900 -0.011 0.000 1.127 183 Y CA 3.649 61.737 58.100 -0.019 0.000 1.131 183 Y CB 0.250 38.692 38.460 -0.029 0.000 0.995 183 Y HN -0.747 7.793 8.280 0.163 -0.163 0.505 184 T N 2.684 117.342 114.554 0.173 0.000 2.962 184 T HA -0.417 4.016 4.350 0.138 0.000 0.270 184 T C 1.178 175.918 174.700 0.067 0.000 1.088 184 T CA 4.475 66.638 62.100 0.105 0.000 1.127 184 T CB -0.190 68.712 68.868 0.055 0.000 0.883 184 T HN 0.457 8.672 8.240 0.145 0.112 0.493 185 L N 1.975 123.223 121.223 0.042 0.000 2.051 185 L HA -0.409 3.936 4.340 0.009 0.000 0.214 185 L C 1.213 178.158 176.870 0.125 0.000 1.076 185 L CA 3.467 58.337 54.840 0.051 0.000 0.758 185 L CB -0.207 41.872 42.059 0.033 0.000 0.890 185 L HN -0.108 8.023 8.230 0.035 0.120 0.433 186 L N -3.682 117.588 121.223 0.077 0.000 2.079 186 L HA -0.431 3.960 4.340 0.086 0.000 0.210 186 L C 1.193 178.097 176.870 0.056 0.000 1.081 186 L CA 2.766 57.641 54.840 0.058 0.000 0.752 186 L CB -0.172 41.881 42.059 -0.010 0.000 0.896 186 L HN -0.728 7.515 8.230 0.039 0.011 0.433 187 R N -3.623 116.917 120.500 0.066 0.000 2.156 187 R HA -0.128 4.239 4.340 0.045 0.000 0.207 187 R C 2.819 179.166 176.300 0.079 0.000 1.040 187 R CA 2.435 58.573 56.100 0.062 0.000 1.013 187 R CB 0.260 30.599 30.300 0.065 0.000 0.931 187 R HN -0.244 7.950 8.270 0.073 0.120 0.465 188 N N 0.431 119.185 118.700 0.089 0.000 2.092 188 N HA -0.201 4.609 4.740 0.117 0.000 0.189 188 N C 0.666 176.257 175.510 0.135 0.000 1.040 188 N CA 2.878 55.982 53.050 0.089 0.000 0.845 188 N CB -0.035 38.456 38.487 0.007 0.000 1.017 188 N HN 0.526 8.757 8.380 0.082 0.198 0.426 189 W N -0.478 120.763 121.300 -0.099 0.000 2.358 189 W HA -0.242 4.352 4.660 -0.110 0.000 0.303 189 W C 1.257 177.753 176.519 -0.039 0.000 1.208 189 W CA 2.405 59.696 57.345 -0.090 0.000 1.274 189 W CB -0.115 29.286 29.460 -0.098 0.000 1.138 189 W HN 0.220 8.398 8.180 0.218 0.133 0.515 190 A N -3.366 119.485 122.820 0.052 0.000 1.854 190 A HA -0.176 4.017 4.320 -0.211 0.000 0.214 190 A C -0.339 177.236 177.584 -0.015 0.000 1.192 190 A CA 1.623 53.613 52.037 -0.078 0.000 0.611 190 A CB 0.266 19.227 19.000 -0.066 0.000 0.832 190 A HN -0.539 7.683 8.150 0.120 0.000 0.442 191 A N -5.695 117.148 122.820 0.038 0.000 3.384 191 A HA -0.359 4.092 4.320 0.072 -0.087 0.260 191 A C -0.363 177.238 177.584 0.028 0.000 1.168 191 A CA 1.802 53.869 52.037 0.051 0.000 1.253 191 A CB -2.316 16.720 19.000 0.060 0.000 1.122 191 A HN 0.181 8.236 8.150 0.054 0.127 0.934 192 Q N -4.488 115.318 119.800 0.010 0.000 2.329 192 Q HA -0.062 4.285 4.340 0.012 0.000 0.194 192 Q C 0.223 176.222 176.000 -0.002 0.000 0.721 192 Q CA 0.878 56.683 55.803 0.003 0.000 0.890 192 Q CB 2.591 31.325 28.738 -0.007 0.000 1.280 192 Q HN 0.142 8.341 8.270 0.002 0.072 0.431 193 E N -2.957 117.233 120.200 -0.017 0.000 2.186 193 E HA -0.027 4.319 4.350 -0.007 0.000 0.244 193 E C -1.198 175.377 176.600 -0.041 0.000 1.089 193 E CA 0.652 57.040 56.400 -0.021 0.000 1.667 193 E CB 1.322 31.009 29.700 -0.023 0.000 3.574 193 E HN 0.223 8.566 8.360 -0.028 0.000 1.014 194 G N -1.606 107.151 108.800 -0.073 0.000 2.292 194 G HA2 -0.176 3.688 3.960 -0.160 0.000 0.194 194 G HA3 -0.176 3.724 3.960 -0.099 0.000 0.194 194 G C -0.363 174.454 174.900 -0.139 0.000 1.329 194 G CA -0.554 44.474 45.100 -0.119 0.000 1.100 194 G HN -0.807 7.441 8.290 -0.071 0.000 0.470 195 N N -0.357 118.256 118.700 -0.144 0.000 2.568 195 N HA -0.463 4.206 4.740 -0.118 0.000 0.218 195 N C 2.092 177.499 175.510 -0.172 0.000 0.244 195 N CA 2.492 55.463 53.050 -0.131 0.000 4.081 195 N CB -1.261 37.172 38.487 -0.090 0.000 0.872 195 N HN 0.004 8.300 8.380 -0.139 0.000 0.235 196 R N -0.024 120.368 120.500 -0.180 0.000 2.091 196 R HA -0.287 3.965 4.340 -0.146 0.000 0.238 196 R C 0.345 176.463 176.300 -0.303 0.000 1.136 196 R CA 2.806 58.791 56.100 -0.192 0.000 0.959 196 R CB -0.459 29.747 30.300 -0.157 0.000 0.856 196 R HN 0.250 8.350 8.270 -0.158 0.076 0.437 197 A N -3.134 119.388 122.820 -0.496 0.000 2.708 197 A HA 0.378 4.274 4.320 -0.706 0.000 0.293 197 A C -1.389 175.572 177.584 -1.038 0.000 1.303 197 A CA -1.227 50.249 52.037 -0.935 0.000 0.949 197 A CB -0.685 17.392 19.000 -1.538 0.000 1.121 197 A HN -0.107 7.776 8.150 -0.446 0.000 0.542 198 T N -4.050 110.207 114.554 -0.496 0.000 2.654 198 T HA 0.189 4.373 4.350 -0.277 0.000 0.289 198 T C -0.007 174.604 174.700 -0.149 0.000 1.062 198 T CA -1.662 60.267 62.100 -0.285 0.000 1.041 198 T CB 2.619 71.368 68.868 -0.197 0.000 1.417 198 T HN -0.621 7.227 8.240 -0.371 0.169 0.510 199 L N -2.888 118.288 121.223 -0.078 0.000 3.412 199 L HA -0.409 3.911 4.340 -0.033 0.000 0.253 199 L C -0.430 176.422 176.870 -0.030 0.000 4.367 199 L CA 3.249 58.060 54.840 -0.048 0.000 0.793 199 L CB -0.761 41.264 42.059 -0.057 0.000 3.488 199 L HN 0.380 8.573 8.230 -0.061 0.000 0.786 200 R N -4.246 116.229 120.500 -0.042 0.000 2.342 200 R HA 0.182 4.521 4.340 -0.003 0.000 0.204 200 R C 1.248 177.546 176.300 -0.003 0.000 0.882 200 R CA 1.311 57.401 56.100 -0.017 0.000 1.041 200 R CB 0.735 31.023 30.300 -0.019 0.000 1.188 200 R HN 0.372 8.520 8.270 -0.071 0.079 0.598 201 V N 1.678 121.566 119.914 -0.043 0.000 2.548 201 V HA -0.315 3.824 4.120 0.031 0.000 0.249 201 V C 1.176 177.388 176.094 0.196 0.000 1.055 201 V CA 3.856 66.151 62.300 -0.008 0.000 1.065 201 V CB -0.547 31.142 31.823 -0.222 0.000 0.681 201 V HN -0.619 7.416 8.190 -0.100 0.095 0.462 202 L N -0.498 120.834 121.223 0.181 0.000 2.013 202 L HA -0.476 4.277 4.340 0.688 0.000 0.212 202 L C 2.040 179.002 176.870 0.154 0.000 1.073 202 L CA 3.729 58.761 54.840 0.320 0.000 0.753 202 L CB -0.257 41.914 42.059 0.186 0.000 0.890 202 L HN -0.079 8.172 8.230 0.035 0.000 0.432 203 E N -2.699 117.552 120.200 0.085 0.000 2.072 203 E HA -0.422 3.951 4.350 0.039 0.000 0.191 203 E C 1.788 178.415 176.600 0.046 0.000 0.985 203 E CA 3.795 60.225 56.400 0.049 0.000 0.801 203 E CB -0.594 29.128 29.700 0.037 0.000 0.750 203 E HN -0.247 8.158 8.360 0.074 0.000 0.452 204 D N -0.290 120.145 120.400 0.058 0.000 2.084 204 D HA -0.286 4.412 4.640 0.096 0.000 0.194 204 D C 2.114 178.411 176.300 -0.004 0.000 0.990 204 D CA 3.311 57.356 54.000 0.075 0.000 0.826 204 D CB 0.046 40.911 40.800 0.109 0.000 0.971 204 D HN -0.817 7.593 8.370 0.066 0.000 0.453 205 A N -1.718 120.975 122.820 -0.212 0.000 1.986 205 A HA -0.252 3.174 4.320 -1.489 0.000 0.220 205 A C 1.884 179.340 177.584 -0.212 0.000 1.171 205 A CA 2.956 54.654 52.037 -0.566 0.000 0.640 205 A CB -0.271 18.417 19.000 -0.521 0.000 0.811 205 A HN 0.422 8.441 8.150 -0.034 0.110 0.451 206 L N -6.215 114.951 121.223 -0.095 0.000 2.298 206 L HA 0.032 4.321 4.340 -0.085 0.000 0.209 206 L C 1.317 178.185 176.870 -0.002 0.000 1.084 206 L CA 2.646 57.453 54.840 -0.055 0.000 0.816 206 L CB -0.086 41.948 42.059 -0.042 0.000 0.967 206 L HN -0.658 7.419 8.230 -0.054 0.121 0.460 207 A N 0.126 122.961 122.820 0.026 0.000 1.930 207 A HA -0.138 4.195 4.320 0.022 0.000 0.215 207 A C 1.772 179.391 177.584 0.059 0.000 1.176 207 A CA 2.582 54.641 52.037 0.037 0.000 0.632 207 A CB -0.699 18.324 19.000 0.039 0.000 0.819 207 A HN 0.820 8.787 8.150 0.027 0.199 0.445 208 A N -1.458 121.433 122.820 0.120 0.000 2.084 208 A HA -0.239 4.128 4.320 0.080 0.000 0.221 208 A C 1.201 178.825 177.584 0.068 0.000 1.161 208 A CA 2.749 54.862 52.037 0.127 0.000 0.653 208 A CB -0.346 18.807 19.000 0.255 0.000 0.802 208 A HN 0.324 8.446 8.150 0.150 0.119 0.457 209 I N -9.337 111.271 120.570 0.062 0.000 3.526 209 I HA 0.199 4.370 4.170 0.002 0.000 0.294 209 I C 0.660 176.774 176.117 -0.005 0.000 1.229 209 I CA -0.308 61.000 61.300 0.013 0.000 1.408 209 I CB 1.191 39.189 38.000 -0.004 0.000 1.127 209 I HN -0.757 7.458 8.210 0.078 0.042 0.439 210 G N 1.638 110.438 108.800 0.001 0.000 2.600 210 G HA2 -0.331 3.630 3.960 0.001 0.000 0.251 210 G HA3 -0.331 3.624 3.960 -0.009 0.000 0.251 210 G C -0.862 174.029 174.900 -0.016 0.000 1.142 210 G CA -0.253 44.843 45.100 -0.006 0.000 0.994 210 G HN -0.458 7.731 8.290 0.013 0.109 0.511 211 R N -0.409 120.080 120.500 -0.017 0.000 2.989 211 R HA 0.321 4.647 4.340 -0.025 0.000 0.340 211 R C -0.218 176.074 176.300 -0.013 0.000 1.205 211 R CA -1.489 54.596 56.100 -0.024 0.000 1.235 211 R CB 0.945 31.219 30.300 -0.042 0.000 1.394 211 R HN 0.150 8.305 8.270 -0.011 0.108 0.598 212 E N -0.496 119.701 120.200 -0.006 0.000 2.476 212 E HA -0.111 4.240 4.350 0.000 0.000 0.191 212 E C 0.471 177.072 176.600 0.000 0.000 1.064 212 E CA 1.338 57.737 56.400 -0.001 0.000 0.866 212 E CB -0.638 29.063 29.700 0.002 0.000 0.952 212 E HN 0.074 8.430 8.360 -0.006 0.000 0.492 213 D N -0.381 120.018 120.400 -0.002 0.000 2.190 213 D HA -0.219 4.421 4.640 0.001 0.000 0.200 213 D C 1.367 177.671 176.300 0.006 0.000 0.992 213 D CA 3.441 57.441 54.000 0.001 0.000 0.854 213 D CB -0.228 40.571 40.800 -0.001 0.000 0.936 213 D HN 0.463 8.731 8.370 -0.006 0.099 0.462 214 V N -2.162 117.756 119.914 0.007 0.000 2.788 214 V HA -0.008 4.120 4.120 0.013 0.000 0.241 214 V C 1.285 177.385 176.094 0.009 0.000 1.083 214 V CA 1.827 64.134 62.300 0.011 0.000 1.103 214 V CB 0.492 32.325 31.823 0.016 0.000 0.800 214 V HN -0.741 7.426 8.190 0.004 0.026 0.476 215 V N 1.232 121.150 119.914 0.007 0.000 2.324 215 V HA -0.613 3.511 4.120 0.008 0.000 0.250 215 V C 1.895 177.993 176.094 0.006 0.000 1.060 215 V CA 4.798 67.102 62.300 0.007 0.000 1.042 215 V CB -0.526 31.302 31.823 0.007 0.000 0.650 215 V HN -0.407 7.786 8.190 0.005 0.000 0.450 216 Q N -1.835 117.969 119.800 0.006 0.000 2.020 216 Q HA -0.288 4.056 4.340 0.005 0.000 0.202 216 Q C 1.558 177.562 176.000 0.006 0.000 0.982 216 Q CA 2.836 58.642 55.803 0.005 0.000 0.838 216 Q CB -0.119 28.622 28.738 0.004 0.000 0.899 216 Q HN 0.106 8.250 8.270 0.005 0.129 0.423 217 V N -2.605 117.313 119.914 0.007 0.000 2.295 217 V HA -0.386 3.738 4.120 0.007 0.000 0.246 217 V C 2.544 178.642 176.094 0.007 0.000 1.049 217 V CA 3.491 65.795 62.300 0.007 0.000 1.024 217 V CB 0.034 31.863 31.823 0.009 0.000 0.648 217 V HN -0.505 7.622 8.190 0.007 0.067 0.447 218 L N 0.159 121.386 121.223 0.007 0.000 2.042 218 L HA -0.292 4.052 4.340 0.006 0.000 0.210 218 L C 1.535 178.408 176.870 0.005 0.000 1.076 218 L CA 3.174 58.017 54.840 0.006 0.000 0.749 218 L CB 0.330 42.392 42.059 0.005 0.000 0.893 218 L HN 0.586 8.699 8.230 0.008 0.122 0.432 219 S N -3.006 112.697 115.700 0.005 0.000 2.618 219 S HA 0.119 4.591 4.470 0.003 0.000 0.242 219 S C -0.374 174.228 174.600 0.004 0.000 0.972 219 S CA 0.095 58.298 58.200 0.004 0.000 1.004 219 S CB 0.390 63.593 63.200 0.004 0.000 0.778 219 S HN -0.194 7.927 8.310 0.005 0.192 0.459 220 S N 1.366 117.069 115.700 0.004 0.000 2.753 220 S HA 0.296 4.768 4.470 0.004 0.000 0.147 220 S C -1.202 173.401 174.600 0.005 0.000 0.980 220 S CA -0.437 57.765 58.200 0.004 0.000 1.044 220 S CB 0.161 63.363 63.200 0.004 0.000 1.715 220 S HN -0.208 7.912 8.310 0.005 0.192 0.515 221 P HA 0.106 4.530 4.420 0.006 0.000 0.212 221 P C -0.485 176.818 177.300 0.005 0.000 1.180 221 P CA 1.043 64.147 63.100 0.005 0.000 0.902 221 P CB 0.571 32.274 31.700 0.005 0.000 0.778 222 A N -1.893 120.929 122.820 0.004 0.000 2.590 222 A HA 0.120 4.442 4.320 0.004 0.000 0.294 222 A C -2.062 175.524 177.584 0.003 0.000 1.046 222 A CA -0.685 51.355 52.037 0.004 0.000 0.684 222 A CB 1.260 20.262 19.000 0.004 0.000 1.279 222 A HN -0.596 7.556 8.150 0.004 0.000 0.415 223 E N 0.184 120.386 120.200 0.003 0.000 2.191 223 E HA 0.438 4.790 4.350 0.003 0.000 0.278 223 E C -1.085 175.517 176.600 0.003 0.000 0.972 223 E CA -0.159 56.242 56.400 0.003 0.000 0.804 223 E CB 0.701 30.403 29.700 0.003 0.000 1.110 223 E HN 0.162 8.524 8.360 0.003 0.000 0.394 224 S N 2.850 118.551 115.700 0.002 0.000 2.627 224 S HA -0.026 4.446 4.470 0.002 0.000 0.270 224 S C -0.931 173.671 174.600 0.002 0.000 1.147 224 S CA -0.249 57.953 58.200 0.002 0.000 0.944 224 S CB 0.385 63.586 63.200 0.003 0.000 1.201 224 S HN -0.107 8.204 8.310 0.002 0.000 0.479 225 S N 0.057 115.758 115.700 0.002 0.000 3.525 225 S HA -0.168 4.303 4.470 0.002 0.000 0.629 225 S C -1.529 173.072 174.600 0.002 0.000 2.621 225 S CA 0.733 58.934 58.200 0.002 0.000 3.752 225 S CB -0.029 63.172 63.200 0.002 0.000 0.260 225 S HN -0.016 8.296 8.310 0.002 0.000 1.214 226 S N 0.432 116.133 115.700 0.002 0.000 2.572 226 S HA 0.342 4.812 4.470 0.001 0.000 0.274 226 S C -1.498 173.103 174.600 0.001 0.000 1.150 226 S CA -0.033 58.168 58.200 0.001 0.000 0.944 226 S CB 0.978 64.179 63.200 0.001 0.000 1.071 226 S HN 0.077 8.388 8.310 0.002 0.000 0.479 227 V N 3.555 123.470 119.914 0.001 0.000 3.637 227 V HA -0.342 3.778 4.120 0.001 0.000 0.519 227 V C -0.677 175.417 176.094 0.001 0.000 0.682 227 V CA -0.233 62.067 62.300 0.001 0.000 2.075 227 V CB 0.473 32.296 31.823 0.001 0.000 2.490 227 V HN 0.143 8.333 8.190 0.001 0.000 0.513 228 V N 0.000 119.915 119.914 0.001 0.000 2.409 228 V HA 0.000 4.121 4.120 0.001 0.000 0.244 228 V CA 0.000 62.301 62.300 0.001 0.000 1.235 228 V CB 0.000 31.823 31.823 0.001 0.000 1.184 228 V HN 0.000 8.191 8.190 0.001 0.000 0.556