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 1x3u_1_A DATA FIRST_RESID 126 DATA SEQUENCE GSHMDDANDI RARLQTLSER ERQVLSAVVA GLPNKSIAYD LDISPRTVEV DATA SEQUENCE HRANVMAKMK AKSLPHLVRM ALAGGFGPS 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 126 G HA2 0.000 nan 3.960 nan 0.000 0.244 126 G HA3 0.000 3.939 3.960 -0.035 0.000 0.244 126 G C 0.000 174.850 174.900 -0.083 0.000 0.946 126 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 127 S N 0.591 116.188 115.700 -0.172 0.000 2.444 127 S HA -0.045 4.330 4.470 -0.158 0.000 0.223 127 S C -0.745 173.743 174.600 -0.188 0.000 1.054 127 S CA 0.311 58.352 58.200 -0.266 0.000 0.947 127 S CB 0.713 63.610 63.200 -0.504 0.000 0.850 127 S HN 0.017 8.211 8.310 -0.193 0.000 0.527 128 H N -0.958 118.135 119.070 0.039 0.000 2.771 128 H HA 0.307 5.007 4.556 0.059 -0.108 0.361 128 H C -0.600 174.769 175.328 0.068 0.000 1.108 128 H CA -2.094 53.998 56.048 0.073 0.000 1.201 128 H CB 2.023 31.857 29.762 0.120 0.000 1.681 128 H HN -0.718 7.319 8.280 -0.405 0.000 0.534 129 M N 0.099 119.806 119.600 0.178 0.000 7.319 129 M HA -0.508 3.944 4.480 -0.048 0.000 0.170 129 M C -2.278 174.057 176.300 0.058 0.000 0.480 129 M CA 1.515 56.842 55.300 0.045 0.000 1.311 129 M CB -0.318 32.298 32.600 0.027 0.000 0.421 129 M HN 0.386 8.761 8.290 0.142 0.000 0.196 130 D N -0.744 119.669 120.400 0.021 0.000 2.242 130 D HA 0.113 4.776 4.640 0.038 0.000 0.153 130 D C -1.576 174.729 176.300 0.008 0.000 0.952 130 D CA 0.394 54.407 54.000 0.023 0.000 1.009 130 D CB 2.244 43.055 40.800 0.018 0.000 4.090 130 D HN 0.182 8.547 8.370 -0.008 0.000 0.505 131 D N 2.007 122.415 120.400 0.014 0.000 7.360 131 D HA -0.344 4.304 4.640 0.013 0.000 0.335 131 D C -1.222 175.081 176.300 0.006 0.000 2.731 131 D CA 1.584 55.590 54.000 0.011 0.000 1.590 131 D CB 0.592 41.398 40.800 0.010 0.000 1.192 131 D HN -0.093 8.290 8.370 0.021 0.000 1.286 132 A N -1.097 121.729 122.820 0.010 0.000 1.919 132 A HA -0.069 4.255 4.320 0.007 0.000 0.211 132 A C 1.156 178.753 177.584 0.021 0.000 1.310 132 A CA 2.070 54.115 52.037 0.013 0.000 0.651 132 A CB 0.996 20.006 19.000 0.017 0.000 0.996 132 A HN 0.129 8.286 8.150 0.012 0.000 0.479 133 N N -1.672 117.043 118.700 0.024 0.000 2.244 133 N HA -0.381 4.385 4.740 0.044 0.000 0.183 133 N C 1.032 176.559 175.510 0.029 0.000 1.016 133 N CA 3.391 56.460 53.050 0.031 0.000 0.866 133 N CB 0.144 38.646 38.487 0.025 0.000 0.980 133 N HN -0.096 8.398 8.380 0.020 -0.102 0.430 134 D N -0.277 120.133 120.400 0.017 0.000 2.149 134 D HA -0.264 4.383 4.640 0.012 0.000 0.198 134 D C 1.934 178.236 176.300 0.003 0.000 0.990 134 D CA 3.060 57.066 54.000 0.010 0.000 0.839 134 D CB -0.089 40.714 40.800 0.005 0.000 0.948 134 D HN -0.259 8.097 8.370 0.014 0.023 0.460 135 I N -1.162 119.406 120.570 -0.003 0.000 2.113 135 I HA -0.595 3.548 4.170 -0.046 0.000 0.238 135 I C 2.017 178.126 176.117 -0.012 0.000 1.070 135 I CA 3.558 64.841 61.300 -0.028 0.000 1.332 135 I CB -0.474 37.501 38.000 -0.043 0.000 1.044 135 I HN -0.792 7.314 8.210 0.002 0.105 0.402 136 R N -0.212 120.321 120.500 0.056 0.000 2.122 136 R HA -0.553 3.939 4.340 0.253 0.000 0.236 136 R C 2.574 178.954 176.300 0.134 0.000 1.129 136 R CA 3.922 60.121 56.100 0.165 0.000 0.925 136 R CB -0.315 30.090 30.300 0.175 0.000 0.850 136 R HN -0.725 7.578 8.270 0.055 0.000 0.431 137 A N -3.645 119.223 122.820 0.082 0.000 2.042 137 A HA -0.257 4.108 4.320 0.075 0.000 0.222 137 A C 2.060 179.666 177.584 0.035 0.000 1.167 137 A CA 2.864 54.936 52.037 0.059 0.000 0.649 137 A CB -0.762 18.259 19.000 0.035 0.000 0.809 137 A HN 0.032 8.222 8.150 0.068 0.000 0.457 138 R N -1.605 118.899 120.500 0.008 0.000 2.100 138 R HA 0.002 4.333 4.340 -0.015 0.000 0.220 138 R C 2.292 178.556 176.300 -0.060 0.000 1.091 138 R CA 2.351 58.436 56.100 -0.025 0.000 0.986 138 R CB 0.243 30.518 30.300 -0.041 0.000 0.888 138 R HN -0.457 7.646 8.270 0.010 0.172 0.444 139 L N -2.290 118.868 121.223 -0.109 0.000 2.263 139 L HA -0.328 3.900 4.340 -0.325 -0.084 0.216 139 L C 1.794 178.604 176.870 -0.099 0.000 1.111 139 L CA 2.651 57.321 54.840 -0.284 0.000 0.773 139 L CB -0.990 40.596 42.059 -0.788 0.000 0.906 139 L HN 0.626 8.595 8.230 -0.074 0.217 0.439 140 Q N -4.371 115.454 119.800 0.041 0.000 2.287 140 Q HA -0.078 4.324 4.340 0.102 0.000 0.201 140 Q C 2.363 178.379 176.000 0.027 0.000 0.946 140 Q CA 2.455 58.306 55.803 0.080 0.000 0.868 140 Q CB 0.954 29.763 28.738 0.118 0.000 0.967 140 Q HN -0.692 7.561 8.270 0.050 0.047 0.516 141 T N 0.954 115.517 114.554 0.014 0.000 2.822 141 T HA -0.433 3.920 4.350 0.006 0.000 0.270 141 T C 1.488 176.179 174.700 -0.014 0.000 1.064 141 T CA 3.413 65.513 62.100 0.000 0.000 1.131 141 T CB -0.122 68.744 68.868 -0.003 0.000 0.858 141 T HN -0.507 7.745 8.240 0.019 0.000 0.483 142 L N 0.291 121.497 121.223 -0.028 0.000 1.910 142 L HA -0.262 4.054 4.340 -0.041 0.000 0.221 142 L C 0.426 177.273 176.870 -0.038 0.000 1.084 142 L CA 2.449 57.263 54.840 -0.042 0.000 0.779 142 L CB 0.507 42.527 42.059 -0.066 0.000 0.888 142 L HN -0.129 8.040 8.230 -0.031 0.043 0.432 143 S N -8.314 107.365 115.700 -0.036 0.000 2.707 143 S HA 0.020 4.477 4.470 -0.021 0.000 0.270 143 S C -0.910 173.677 174.600 -0.023 0.000 1.031 143 S CA -0.397 57.782 58.200 -0.036 0.000 0.866 143 S CB 1.511 64.671 63.200 -0.067 0.000 1.114 143 S HN -0.611 7.678 8.310 -0.035 0.000 0.465 144 E N 2.341 122.533 120.200 -0.014 0.000 2.114 144 E HA -0.319 4.053 4.350 0.037 0.000 0.199 144 E C 1.554 178.165 176.600 0.018 0.000 1.008 144 E CA 4.372 60.780 56.400 0.014 0.000 0.810 144 E CB 0.023 29.733 29.700 0.017 0.000 0.739 144 E HN 0.327 8.674 8.360 -0.021 0.000 0.456 145 R N -4.046 116.428 120.500 -0.043 0.000 2.139 145 R HA -0.307 4.113 4.340 0.133 0.000 0.243 145 R C 2.606 178.919 176.300 0.021 0.000 1.145 145 R CA 2.421 58.503 56.100 -0.031 0.000 0.976 145 R CB -1.447 28.612 30.300 -0.402 0.000 0.866 145 R HN 0.285 8.491 8.270 -0.096 0.007 0.449 146 E N 0.079 120.266 120.200 -0.022 0.000 2.014 146 E HA -0.168 4.162 4.350 -0.034 0.000 0.190 146 E C 2.352 178.940 176.600 -0.021 0.000 0.980 146 E CA 2.635 59.011 56.400 -0.039 0.000 0.807 146 E CB -0.033 29.620 29.700 -0.078 0.000 0.770 146 E HN 0.088 8.267 8.360 -0.043 0.155 0.451 147 R N -1.383 119.132 120.500 0.025 0.000 2.200 147 R HA -0.381 4.064 4.340 0.175 0.000 0.234 147 R C 2.650 179.043 176.300 0.156 0.000 1.127 147 R CA 3.391 59.579 56.100 0.146 0.000 0.989 147 R CB -0.285 30.132 30.300 0.194 0.000 0.869 147 R HN -0.140 8.141 8.270 0.018 0.000 0.459 148 Q N -0.939 118.922 119.800 0.102 0.000 1.937 148 Q HA -0.220 4.184 4.340 0.107 0.000 0.198 148 Q C 2.606 178.664 176.000 0.096 0.000 0.977 148 Q CA 2.864 58.729 55.803 0.104 0.000 0.836 148 Q CB 0.314 29.117 28.738 0.109 0.000 0.899 148 Q HN 0.361 8.449 8.270 0.077 0.228 0.437 149 V N 0.381 120.348 119.914 0.088 0.000 2.392 149 V HA -0.362 3.796 4.120 0.064 0.000 0.249 149 V C 1.852 177.978 176.094 0.053 0.000 1.059 149 V CA 2.892 65.233 62.300 0.068 0.000 1.051 149 V CB -0.312 31.554 31.823 0.072 0.000 0.658 149 V HN -0.581 7.671 8.190 0.103 0.000 0.455 150 L N -0.604 120.641 121.223 0.037 0.000 1.994 150 L HA -0.277 4.059 4.340 -0.005 0.000 0.208 150 L C 1.317 178.248 176.870 0.102 0.000 1.071 150 L CA 3.619 58.465 54.840 0.011 0.000 0.745 150 L CB -0.678 41.304 42.059 -0.128 0.000 0.892 150 L HN 0.370 8.604 8.230 0.032 0.016 0.431 151 S N -2.610 113.198 115.700 0.180 0.000 2.500 151 S HA -0.268 4.363 4.470 0.269 0.000 0.239 151 S C 0.741 175.410 174.600 0.115 0.000 0.989 151 S CA 2.574 60.896 58.200 0.203 0.000 0.951 151 S CB -0.158 63.157 63.200 0.192 0.000 0.759 151 S HN -0.433 7.983 8.310 0.176 0.000 0.523 152 A N 0.047 122.920 122.820 0.089 0.000 1.973 152 A HA 0.162 4.519 4.320 0.062 0.000 0.210 152 A C 1.376 178.992 177.584 0.055 0.000 1.200 152 A CA 1.552 53.628 52.037 0.065 0.000 0.707 152 A CB 0.724 19.758 19.000 0.058 0.000 0.862 152 A HN -0.761 7.247 8.150 0.089 0.196 0.461 153 V N 0.373 120.318 119.914 0.052 0.000 2.427 153 V HA -0.419 3.721 4.120 0.034 0.000 0.248 153 V C 1.636 177.758 176.094 0.045 0.000 1.051 153 V CA 3.838 66.162 62.300 0.039 0.000 1.048 153 V CB 0.605 32.445 31.823 0.027 0.000 0.666 153 V HN 0.367 8.387 8.190 0.057 0.204 0.456 154 V N -4.097 115.856 119.914 0.065 0.000 2.453 154 V HA -0.315 3.844 4.120 0.066 0.000 0.252 154 V C 0.359 176.487 176.094 0.056 0.000 1.068 154 V CA 2.548 64.893 62.300 0.075 0.000 1.070 154 V CB -1.338 30.560 31.823 0.125 0.000 0.664 154 V HN 0.436 8.543 8.190 0.079 0.131 0.461 155 A N -0.794 122.056 122.820 0.050 0.000 1.887 155 A HA 0.071 4.412 4.320 0.036 0.000 0.212 155 A C 0.369 177.972 177.584 0.031 0.000 1.198 155 A CA 0.741 52.801 52.037 0.038 0.000 0.628 155 A CB 1.743 20.764 19.000 0.035 0.000 0.847 155 A HN -0.682 7.361 8.150 0.054 0.140 0.449 156 G N -2.376 106.442 108.800 0.031 0.000 2.151 156 G HA2 -0.258 3.717 3.960 0.025 0.000 0.156 156 G HA3 -0.258 3.716 3.960 0.023 0.000 0.156 156 G C -0.420 174.494 174.900 0.023 0.000 1.017 156 G CA -0.428 44.688 45.100 0.025 0.000 0.686 156 G HN -0.439 7.872 8.290 0.035 0.000 0.503 157 L N 0.199 121.438 121.223 0.026 0.000 2.475 157 L HA 0.211 4.564 4.340 0.022 0.000 0.253 157 L C -1.733 175.150 176.870 0.023 0.000 1.198 157 L CA -1.191 53.664 54.840 0.025 0.000 0.814 157 L CB -0.590 41.486 42.059 0.029 0.000 1.134 157 L HN -0.835 7.413 8.230 0.030 0.000 0.478 158 P HA 0.072 4.501 4.420 0.015 0.000 0.270 158 P C -0.389 176.921 177.300 0.018 0.000 1.223 158 P CA -0.546 62.565 63.100 0.019 0.000 0.785 158 P CB 0.817 32.530 31.700 0.021 0.000 0.923 159 N N 0.940 119.645 118.700 0.009 0.000 2.289 159 N HA -0.337 4.403 4.740 -0.001 0.000 0.184 159 N C 2.028 177.536 175.510 -0.004 0.000 1.016 159 N CA 3.359 56.408 53.050 -0.002 0.000 0.872 159 N CB -0.206 38.274 38.487 -0.013 0.000 0.973 159 N HN 0.398 8.782 8.380 0.007 0.000 0.433 160 K N 0.670 121.076 120.400 0.011 0.000 1.980 160 K HA -0.092 4.224 4.320 -0.008 0.000 0.208 160 K C 2.286 178.930 176.600 0.073 0.000 1.043 160 K CA 3.174 59.477 56.287 0.026 0.000 0.938 160 K CB -0.111 32.414 32.500 0.042 0.000 0.724 160 K HN 0.139 8.365 8.250 0.014 0.033 0.438 161 S N -0.627 115.118 115.700 0.076 0.000 2.392 161 S HA -0.315 4.228 4.470 0.122 0.000 0.232 161 S C 2.187 176.840 174.600 0.089 0.000 1.041 161 S CA 3.294 61.547 58.200 0.089 0.000 1.026 161 S CB -0.551 62.682 63.200 0.055 0.000 0.845 161 S HN -0.152 8.192 8.310 0.056 0.000 0.465 162 I N 0.939 121.544 120.570 0.059 0.000 2.133 162 I HA -0.546 3.658 4.170 0.057 0.000 0.238 162 I C 1.168 177.315 176.117 0.051 0.000 1.074 162 I CA 3.917 65.247 61.300 0.050 0.000 1.342 162 I CB -0.049 37.970 38.000 0.031 0.000 1.053 162 I HN -0.375 7.845 8.210 0.046 0.018 0.404 163 A N -1.027 121.802 122.820 0.014 0.000 1.940 163 A HA -0.337 3.956 4.320 -0.045 0.000 0.219 163 A C 1.980 179.570 177.584 0.009 0.000 1.176 163 A CA 2.900 54.914 52.037 -0.038 0.000 0.631 163 A CB -0.565 18.364 19.000 -0.119 0.000 0.814 163 A HN -0.394 7.759 8.150 0.005 0.000 0.446 164 Y N -2.781 117.514 120.300 -0.008 0.000 2.420 164 Y HA -0.016 4.639 4.550 -0.003 -0.107 0.292 164 Y C 2.301 178.205 175.900 0.005 0.000 1.119 164 Y CA 0.824 58.922 58.100 -0.002 0.000 1.229 164 Y CB 0.323 38.781 38.460 -0.003 0.000 1.026 164 Y HN 0.369 8.729 8.280 0.151 0.011 0.554 165 D N -0.174 120.337 120.400 0.185 0.000 2.309 165 D HA -0.227 4.465 4.640 0.087 0.000 0.212 165 D C 0.758 177.117 176.300 0.099 0.000 0.968 165 D CA 2.404 56.469 54.000 0.108 0.000 0.882 165 D CB 0.233 41.079 40.800 0.076 0.000 0.918 165 D HN 0.241 8.500 8.370 0.165 0.211 0.503 166 L N -2.057 119.231 121.223 0.109 0.000 3.168 166 L HA 0.196 4.586 4.340 0.085 0.000 0.277 166 L C -1.200 175.730 176.870 0.099 0.000 1.308 166 L CA -1.304 53.592 54.840 0.092 0.000 0.976 166 L CB 0.083 42.192 42.059 0.083 0.000 1.383 166 L HN -0.700 7.435 8.230 0.119 0.166 0.572 167 D N -2.148 118.337 120.400 0.143 0.000 2.755 167 D HA -0.391 4.412 4.640 0.271 0.000 0.227 167 D C -0.929 175.419 176.300 0.080 0.000 1.211 167 D CA 2.015 56.111 54.000 0.159 0.000 0.663 167 D CB -2.241 38.625 40.800 0.110 0.000 0.983 167 D HN -0.313 8.089 8.370 0.163 0.066 0.407 168 I N -10.199 110.374 120.570 0.005 0.000 3.229 168 I HA 0.449 4.563 4.170 -0.094 0.000 0.313 168 I C -1.889 174.064 176.117 -0.274 0.000 1.317 168 I CA -2.769 58.466 61.300 -0.109 0.000 0.940 168 I CB 3.937 41.894 38.000 -0.071 0.000 1.315 168 I HN -0.207 7.948 8.210 0.044 0.082 0.484 169 S N -1.708 113.837 115.700 -0.259 0.000 2.646 169 S HA 0.442 4.669 4.470 -0.404 0.000 0.276 169 S C -0.523 173.943 174.600 -0.222 0.000 1.222 169 S CA -2.312 55.717 58.200 -0.285 0.000 1.014 169 S CB 0.202 63.272 63.200 -0.216 0.000 0.991 169 S HN 0.101 8.289 8.310 -0.203 0.000 0.533 170 P HA -0.063 4.406 4.420 -0.114 -0.117 0.220 170 P C 1.222 178.449 177.300 -0.121 0.000 1.148 170 P CA 1.836 64.861 63.100 -0.125 0.000 0.803 170 P CB 0.351 31.999 31.700 -0.087 0.000 0.782 171 R N -4.357 116.069 120.500 -0.124 0.000 2.189 171 R HA -0.184 4.108 4.340 -0.080 0.000 0.223 171 R C 2.271 178.484 176.300 -0.144 0.000 1.092 171 R CA 3.128 59.165 56.100 -0.105 0.000 0.989 171 R CB -0.435 29.815 30.300 -0.084 0.000 0.876 171 R HN 0.401 8.562 8.270 -0.132 0.030 0.457 172 T N 2.269 116.684 114.554 -0.232 0.000 2.770 172 T HA -0.161 3.988 4.350 -0.335 0.000 0.258 172 T C 1.667 176.024 174.700 -0.572 0.000 1.039 172 T CA 5.074 66.906 62.100 -0.446 0.000 1.143 172 T CB 0.178 68.737 68.868 -0.514 0.000 0.866 172 T HN -0.426 7.514 8.240 -0.218 0.170 0.428 173 V N -0.960 118.735 119.914 -0.365 0.000 2.392 173 V HA -0.446 3.566 4.120 -0.180 0.000 0.249 173 V C 1.800 177.844 176.094 -0.083 0.000 1.059 173 V CA 4.572 66.760 62.300 -0.187 0.000 1.051 173 V CB -1.458 30.309 31.823 -0.093 0.000 0.658 173 V HN -0.434 7.580 8.190 -0.293 0.000 0.455 174 E N 0.209 120.357 120.200 -0.087 0.000 2.085 174 E HA -0.314 4.023 4.350 -0.021 0.000 0.194 174 E C 2.390 178.986 176.600 -0.006 0.000 0.994 174 E CA 3.600 59.977 56.400 -0.037 0.000 0.801 174 E CB -0.291 29.385 29.700 -0.041 0.000 0.743 174 E HN -0.290 7.982 8.360 -0.120 0.016 0.453 175 V N -0.221 119.687 119.914 -0.009 0.000 2.273 175 V HA -0.403 3.748 4.120 0.052 0.000 0.242 175 V C 2.233 178.430 176.094 0.173 0.000 1.035 175 V CA 3.825 66.170 62.300 0.075 0.000 1.013 175 V CB -0.237 31.649 31.823 0.105 0.000 0.652 175 V HN -0.636 7.394 8.190 -0.077 0.114 0.452 176 H N -1.092 117.971 119.070 -0.011 0.000 2.265 176 H HA -0.325 4.225 4.556 -0.011 0.000 0.295 176 H C 2.445 177.766 175.328 -0.012 0.000 1.084 176 H CA 2.271 58.312 56.048 -0.011 0.000 1.261 176 H CB -0.851 28.906 29.762 -0.009 0.000 1.360 176 H HN 0.624 8.875 8.280 0.149 0.119 0.487 177 R N -0.445 120.134 120.500 0.131 0.000 2.154 177 R HA -0.552 3.819 4.340 0.053 0.000 0.236 177 R C 1.938 178.262 176.300 0.041 0.000 1.121 177 R CA 3.963 60.099 56.100 0.060 0.000 0.915 177 R CB -0.167 30.153 30.300 0.033 0.000 0.856 177 R HN 0.607 8.826 8.270 0.123 0.125 0.431 178 A N -4.292 118.550 122.820 0.037 0.000 2.042 178 A HA -0.240 4.093 4.320 0.023 0.000 0.222 178 A C 2.274 179.874 177.584 0.026 0.000 1.167 178 A CA 2.965 55.018 52.037 0.028 0.000 0.649 178 A CB -0.749 18.266 19.000 0.024 0.000 0.809 178 A HN -0.254 7.919 8.150 0.037 0.000 0.457 179 N N -1.370 117.350 118.700 0.033 0.000 2.220 179 N HA -0.114 4.633 4.740 0.012 0.000 0.182 179 N C 2.085 177.595 175.510 0.000 0.000 1.023 179 N CA 2.732 55.792 53.050 0.016 0.000 0.856 179 N CB 0.230 38.725 38.487 0.014 0.000 0.997 179 N HN -0.609 7.643 8.380 0.053 0.159 0.429 180 V N 1.631 121.546 119.914 0.002 0.000 2.220 180 V HA -0.551 3.546 4.120 -0.037 0.000 0.250 180 V C 1.965 178.044 176.094 -0.024 0.000 1.056 180 V CA 4.763 67.051 62.300 -0.020 0.000 1.016 180 V CB -0.381 31.434 31.823 -0.013 0.000 0.639 180 V HN 0.740 8.747 8.190 0.023 0.197 0.446 181 M N -3.724 115.872 119.600 -0.007 0.000 2.279 181 M HA -0.280 4.192 4.480 -0.014 0.000 0.264 181 M C 1.718 178.028 176.300 0.017 0.000 1.062 181 M CA 3.552 58.854 55.300 0.003 0.000 1.099 181 M CB -1.006 31.607 32.600 0.023 0.000 1.394 181 M HN 0.101 8.392 8.290 0.002 0.000 0.426 182 A N -1.057 121.771 122.820 0.014 0.000 1.970 182 A HA -0.199 4.138 4.320 0.028 0.000 0.216 182 A C 1.618 179.206 177.584 0.007 0.000 1.170 182 A CA 2.488 54.535 52.037 0.017 0.000 0.645 182 A CB -0.321 18.688 19.000 0.014 0.000 0.816 182 A HN -0.486 7.546 8.150 0.010 0.123 0.447 183 K N -3.972 116.425 120.400 -0.006 0.000 2.276 183 K HA -0.001 4.313 4.320 -0.010 0.000 0.198 183 K C 1.578 178.164 176.600 -0.023 0.000 1.052 183 K CA 1.644 57.922 56.287 -0.015 0.000 0.984 183 K CB 0.614 33.099 32.500 -0.024 0.000 0.836 183 K HN 0.180 8.226 8.250 -0.009 0.198 0.490 184 M N -2.615 116.965 119.600 -0.033 0.000 2.630 184 M HA -0.071 4.375 4.480 -0.056 0.000 0.254 184 M C -0.750 175.527 176.300 -0.039 0.000 1.092 184 M CA 1.452 56.720 55.300 -0.053 0.000 1.087 184 M CB 0.562 33.110 32.600 -0.087 0.000 1.453 184 M HN 0.029 8.179 8.290 -0.031 0.121 0.509 185 K N -8.735 111.662 120.400 -0.005 0.000 3.434 185 K HA -0.369 3.981 4.320 0.049 0.000 0.303 185 K C -0.981 175.658 176.600 0.065 0.000 1.351 185 K CA 0.862 57.168 56.287 0.032 0.000 0.900 185 K CB -3.318 29.194 32.500 0.020 0.000 1.385 185 K HN -0.203 7.967 8.250 -0.001 0.079 0.477 186 A N -0.822 122.022 122.820 0.041 0.000 2.398 186 A HA -0.063 4.238 4.320 -0.031 0.000 0.264 186 A C -0.686 177.071 177.584 0.287 0.000 1.564 186 A CA 0.868 52.961 52.037 0.093 0.000 0.828 186 A CB 0.463 19.477 19.000 0.023 0.000 1.444 186 A HN -0.172 7.946 8.150 0.014 0.040 0.565 187 K N -2.086 118.507 120.400 0.323 0.000 2.929 187 K HA 0.038 4.424 4.320 0.109 0.000 0.188 187 K C -0.911 175.730 176.600 0.069 0.000 1.654 187 K CA 0.349 56.726 56.287 0.150 0.000 1.349 187 K CB 2.253 34.727 32.500 -0.043 0.000 1.879 187 K HN 0.240 8.666 8.250 0.293 0.000 0.626 188 S N -3.010 112.750 115.700 0.100 0.000 2.688 188 S HA 0.112 4.604 4.470 0.038 0.000 0.275 188 S C -0.715 173.926 174.600 0.068 0.000 1.175 188 S CA -1.481 56.752 58.200 0.054 0.000 0.818 188 S CB 2.568 65.776 63.200 0.014 0.000 1.157 188 S HN -0.291 8.142 8.310 0.205 0.000 0.482 189 L N 3.733 124.981 121.223 0.041 0.000 1.990 189 L HA -0.188 4.171 4.340 0.031 0.000 0.213 189 L C -0.070 176.827 176.870 0.046 0.000 1.072 189 L CA 4.820 59.681 54.840 0.035 0.000 0.755 189 L CB -2.670 39.404 42.059 0.024 0.000 0.889 189 L HN 0.612 8.859 8.230 0.029 0.000 0.432 190 P HA -0.287 4.160 4.420 0.045 0.000 0.214 190 P C 1.359 178.720 177.300 0.101 0.000 1.163 190 P CA 3.351 66.486 63.100 0.059 0.000 0.883 190 P CB -0.583 31.144 31.700 0.045 0.000 0.788 191 H N -1.741 117.321 119.070 -0.014 0.000 2.289 191 H HA -0.299 4.244 4.556 -0.021 0.000 0.296 191 H C 2.482 177.799 175.328 -0.018 0.000 1.091 191 H CA 2.992 59.029 56.048 -0.019 0.000 1.274 191 H CB 0.139 29.886 29.762 -0.025 0.000 1.364 191 H HN -0.341 8.044 8.280 0.175 0.000 0.490 192 L N -2.245 118.998 121.223 0.034 0.000 1.934 192 L HA -0.436 3.842 4.340 -0.103 0.000 0.227 192 L C 2.673 179.507 176.870 -0.059 0.000 1.084 192 L CA 3.446 58.257 54.840 -0.049 0.000 0.790 192 L CB 0.080 42.128 42.059 -0.018 0.000 0.896 192 L HN 0.324 8.615 8.230 0.102 0.000 0.437 193 V N -4.795 115.112 119.914 -0.012 0.000 2.317 193 V HA -0.589 3.538 4.120 0.011 0.000 0.251 193 V C 1.761 177.859 176.094 0.008 0.000 1.065 193 V CA 3.937 66.242 62.300 0.008 0.000 1.049 193 V CB -0.594 31.246 31.823 0.029 0.000 0.651 193 V HN -0.496 7.697 8.190 0.005 0.000 0.450 194 R N -0.227 120.277 120.500 0.006 0.000 2.083 194 R HA -0.401 3.951 4.340 0.021 0.000 0.237 194 R C 2.867 179.149 176.300 -0.031 0.000 1.137 194 R CA 3.597 59.700 56.100 0.006 0.000 0.951 194 R CB -0.291 30.031 30.300 0.037 0.000 0.851 194 R HN 0.297 8.460 8.270 0.017 0.117 0.434 195 M N -2.408 117.132 119.600 -0.101 0.000 2.296 195 M HA -0.297 4.118 4.480 -0.108 0.000 0.265 195 M C 2.172 178.431 176.300 -0.068 0.000 1.064 195 M CA 3.474 58.696 55.300 -0.129 0.000 1.109 195 M CB -0.300 32.159 32.600 -0.236 0.000 1.396 195 M HN 0.574 8.585 8.290 -0.125 0.204 0.430 196 A N 0.522 123.314 122.820 -0.047 0.000 1.841 196 A HA -0.209 4.078 4.320 -0.054 0.000 0.214 196 A C 1.965 179.639 177.584 0.150 0.000 1.195 196 A CA 3.218 55.273 52.037 0.030 0.000 0.611 196 A CB -0.611 18.414 19.000 0.042 0.000 0.835 196 A HN 0.436 8.356 8.150 -0.054 0.198 0.443 197 L N -3.353 117.927 121.223 0.094 0.000 2.109 197 L HA -0.280 4.123 4.340 0.105 0.000 0.207 197 L C 2.293 179.199 176.870 0.059 0.000 1.086 197 L CA 2.289 57.179 54.840 0.082 0.000 0.760 197 L CB -0.561 41.531 42.059 0.055 0.000 0.910 197 L HN 0.665 8.815 8.230 0.061 0.117 0.437 198 A N -2.090 120.752 122.820 0.037 0.000 1.997 198 A HA -0.254 4.079 4.320 0.022 0.000 0.221 198 A C 0.804 178.409 177.584 0.035 0.000 1.172 198 A CA 2.478 54.529 52.037 0.023 0.000 0.645 198 A CB -0.297 18.701 19.000 -0.003 0.000 0.813 198 A HN 0.356 8.400 8.150 0.026 0.121 0.454 199 G N -2.565 106.272 108.800 0.061 0.000 2.571 199 G HA2 0.181 4.174 3.960 0.054 0.000 0.225 199 G HA3 0.181 4.204 3.960 0.105 0.000 0.225 199 G C 0.047 175.002 174.900 0.091 0.000 1.731 199 G CA -0.001 45.148 45.100 0.080 0.000 0.858 199 G HN -0.781 7.410 8.290 0.074 0.143 0.611 200 G N -1.608 107.283 108.800 0.152 0.000 4.517 200 G HA2 0.273 4.253 3.960 0.033 0.000 0.258 200 G HA3 0.273 4.245 3.960 0.019 0.000 0.258 200 G C -0.395 174.512 174.900 0.011 0.000 1.038 200 G CA 0.241 45.378 45.100 0.062 0.000 0.810 200 G HN -0.570 7.880 8.290 0.267 0.000 0.383 201 F N 4.217 124.164 119.950 -0.005 0.000 2.894 201 F HA 0.036 4.562 4.527 -0.001 0.000 0.310 201 F C -1.559 174.240 175.800 -0.001 0.000 1.204 201 F CA -1.375 56.623 58.000 -0.003 0.000 1.290 201 F CB -0.808 38.190 39.000 -0.005 0.000 1.317 201 F HN 0.344 8.780 8.300 0.378 0.091 0.545 202 G N 0.074 108.919 108.800 0.076 0.000 2.533 202 G HA2 0.342 4.349 3.960 0.079 0.000 0.310 202 G HA3 0.342 4.330 3.960 0.047 0.000 0.310 202 G C -2.796 172.114 174.900 0.016 0.000 1.266 202 G CA -2.136 42.998 45.100 0.055 0.000 0.967 202 G HN -0.836 7.385 8.290 0.018 0.080 0.493 203 P HA 0.086 4.499 4.420 -0.011 0.000 0.268 203 P C -0.186 177.117 177.300 0.005 0.000 1.282 203 P CA -0.361 62.743 63.100 0.006 0.000 0.880 203 P CB -0.052 31.659 31.700 0.018 0.000 0.971 204 S N 0.000 115.697 115.700 -0.004 0.000 2.498 204 S HA 0.000 4.471 4.470 0.002 0.000 0.327 204 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 204 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 204 S HN 0.000 8.302 8.310 -0.013 0.000 0.517