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 3gcc_1_A DATA FIRST_RESID 144 DATA SEQUENCE KHYRGVRQRP WGKFAAEIRD PAKNGARVWL GTFETAEDAA LAYDRAAFRM DATA SEQUENCE RGSRALLNFP LRV 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 144 K HA 0.000 4.253 4.320 -0.112 0.000 0.191 144 K C 0.000 176.469 176.600 -0.219 0.000 0.988 144 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 144 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 145 H N 1.832 120.742 119.070 -0.266 0.000 2.448 145 H HA 0.210 4.672 4.556 -0.157 0.000 0.237 145 H C -1.189 174.043 175.328 -0.160 0.000 1.391 145 H CA -0.369 55.572 56.048 -0.180 0.000 1.477 145 H CB 0.297 30.006 29.762 -0.087 0.000 1.520 145 H HN 0.274 8.501 8.280 -0.087 0.000 0.502 146 Y N -0.311 120.037 120.300 0.079 0.000 2.861 146 Y HA -0.276 4.201 4.550 -0.122 0.000 0.344 146 Y C 0.691 176.520 175.900 -0.118 0.000 1.272 146 Y CA 0.039 58.083 58.100 -0.094 0.000 1.502 146 Y CB 0.249 38.574 38.460 -0.225 0.000 1.333 146 Y HN 0.052 8.052 8.280 -0.467 0.000 0.634 147 R N 3.105 123.547 120.500 -0.098 0.000 2.878 147 R HA -0.177 4.080 4.340 -0.138 0.000 0.239 147 R C -0.417 175.592 176.300 -0.486 0.000 1.515 147 R CA 0.338 56.299 56.100 -0.233 0.000 1.210 147 R CB -1.863 28.295 30.300 -0.236 0.000 1.209 147 R HN 0.431 8.706 8.270 -0.114 -0.073 0.610 148 G N 1.643 110.288 108.800 -0.259 0.000 2.672 148 G HA2 -0.175 3.773 3.960 -0.019 0.000 0.197 148 G HA3 -0.175 3.440 3.960 -0.575 0.000 0.197 148 G C -1.785 173.079 174.900 -0.059 0.000 0.995 148 G CA -0.196 44.778 45.100 -0.211 0.000 0.754 148 G HN 0.004 8.231 8.290 -0.066 0.024 0.505 149 V N 2.436 122.343 119.914 -0.011 0.000 2.370 149 V HA 0.526 4.941 4.120 0.043 -0.269 0.279 149 V C -0.583 175.581 176.094 0.116 0.000 1.029 149 V CA -1.122 61.230 62.300 0.087 0.000 0.870 149 V CB 0.123 32.061 31.823 0.192 0.000 0.984 149 V HN -0.814 7.374 8.190 -0.004 0.000 0.451 150 R N 8.432 128.972 120.500 0.066 0.000 2.522 150 R HA 0.274 4.613 4.340 -0.001 0.000 0.290 150 R C -0.442 175.831 176.300 -0.044 0.000 1.216 150 R CA -1.774 54.337 56.100 0.017 0.000 1.250 150 R CB 0.094 30.406 30.300 0.020 0.000 1.143 150 R HN 0.212 8.495 8.270 0.021 0.000 0.553 151 Q N 4.493 124.230 119.800 -0.106 0.000 2.354 151 Q HA -0.263 3.479 4.340 -1.256 -0.155 0.310 151 Q C -0.379 175.361 176.000 -0.433 0.000 1.104 151 Q CA 0.864 56.342 55.803 -0.541 0.000 0.968 151 Q CB 0.651 29.205 28.738 -0.306 0.000 1.251 151 Q HN 0.043 8.255 8.270 -0.096 0.000 0.411 152 R N 1.327 121.497 120.500 -0.549 0.000 2.828 152 R HA 0.499 4.743 4.340 -0.160 0.000 0.264 152 R C -0.464 175.700 176.300 -0.228 0.000 1.022 152 R CA -3.128 52.832 56.100 -0.235 0.000 1.021 152 R CB -0.192 30.072 30.300 -0.060 0.000 1.163 152 R HN 0.048 7.738 8.270 -0.968 0.000 0.494 153 P HA 0.144 4.429 4.420 -0.226 0.000 0.249 153 P C -1.091 176.028 177.300 -0.301 0.000 1.241 153 P CA 1.264 64.184 63.100 -0.299 0.000 0.781 153 P CB 0.314 31.752 31.700 -0.436 0.000 1.088 154 W N -3.109 118.144 121.300 -0.078 0.000 2.940 154 W HA 0.157 4.800 4.660 -0.028 0.000 0.297 154 W C -0.374 176.120 176.519 -0.040 0.000 1.149 154 W CA 0.720 58.039 57.345 -0.043 0.000 1.564 154 W CB 0.585 30.029 29.460 -0.026 0.000 1.010 154 W HN -0.007 8.096 8.180 0.043 0.102 0.578 155 G N -1.770 107.092 108.800 0.105 0.000 2.186 155 G HA2 -0.320 3.660 3.960 0.034 0.000 0.130 155 G HA3 -0.320 3.727 3.960 0.146 0.000 0.130 155 G C -2.187 172.755 174.900 0.071 0.000 1.031 155 G CA -0.133 45.014 45.100 0.078 0.000 0.697 155 G HN -0.624 7.666 8.290 0.001 0.000 0.494 156 K N -3.178 117.154 120.400 -0.112 0.000 2.279 156 K HA 0.715 5.305 4.320 0.268 -0.109 0.238 156 K C -1.683 174.676 176.600 -0.401 0.000 1.084 156 K CA -2.303 53.995 56.287 0.019 0.000 0.885 156 K CB 2.766 35.344 32.500 0.131 0.000 1.319 156 K HN -0.662 7.474 8.250 -0.191 0.000 0.494 157 F N -3.826 116.267 119.950 0.237 0.000 2.722 157 F HA 0.080 4.835 4.527 0.131 -0.149 0.336 157 F C -1.419 174.540 175.800 0.264 0.000 1.216 157 F CA -0.220 57.901 58.000 0.201 0.000 1.065 157 F CB 4.062 43.168 39.000 0.177 0.000 1.325 157 F HN -0.253 8.300 8.300 0.423 0.000 0.524 158 A N 3.117 126.073 122.820 0.227 0.000 2.309 158 A HA 0.247 4.680 4.320 0.188 0.000 0.290 158 A C -1.727 175.749 177.584 -0.180 0.000 1.206 158 A CA -1.393 50.607 52.037 -0.063 0.000 0.850 158 A CB 0.986 19.607 19.000 -0.632 0.000 1.118 158 A HN 0.192 8.423 8.150 0.134 0.000 0.523 159 A N 6.557 129.352 122.820 -0.042 0.000 2.260 159 A HA 0.497 4.953 4.320 -0.016 -0.146 0.312 159 A C -1.557 175.923 177.584 -0.173 0.000 1.321 159 A CA -1.270 50.753 52.037 -0.023 0.000 0.928 159 A CB 0.970 19.999 19.000 0.048 0.000 1.158 159 A HN 0.133 8.414 8.150 0.219 0.000 0.542 160 E N 3.338 123.478 120.200 -0.101 0.000 2.367 160 E HA 0.771 5.195 4.350 -0.115 -0.144 0.273 160 E C -2.090 174.572 176.600 0.103 0.000 0.903 160 E CA -1.768 54.574 56.400 -0.097 0.000 0.764 160 E CB 4.546 34.127 29.700 -0.199 0.000 1.252 160 E HN 0.109 8.478 8.360 0.015 0.000 0.446 161 I N -0.423 120.136 120.570 -0.018 0.000 2.689 161 I HA 0.415 4.726 4.170 0.235 0.000 0.299 161 I C -2.327 173.799 176.117 0.015 0.000 1.059 161 I CA -2.484 58.789 61.300 -0.046 0.000 1.055 161 I CB 4.119 41.853 38.000 -0.444 0.000 1.243 161 I HN 0.100 8.289 8.210 -0.035 0.000 0.425 162 R N 6.516 127.048 120.500 0.053 0.000 2.340 162 R HA -0.093 4.276 4.340 0.048 0.000 0.300 162 R C -1.549 174.758 176.300 0.011 0.000 1.069 162 R CA 0.283 56.407 56.100 0.041 0.000 0.984 162 R CB 0.522 30.852 30.300 0.049 0.000 1.003 162 R HN 0.501 8.832 8.270 0.101 0.000 0.459 163 D N 6.106 126.515 120.400 0.014 0.000 2.408 163 D HA 0.529 5.164 4.640 -0.008 0.000 0.261 163 D C -1.437 174.868 176.300 0.009 0.000 1.190 163 D CA -3.219 50.783 54.000 0.003 0.000 0.910 163 D CB 2.373 43.175 40.800 0.003 0.000 1.097 163 D HN -0.413 7.972 8.370 0.027 0.000 0.522 164 P HA 0.063 4.489 4.420 0.010 0.000 0.227 164 P C 0.553 177.854 177.300 0.003 0.000 1.161 164 P CA 0.968 64.072 63.100 0.006 0.000 0.788 164 P CB 0.511 32.212 31.700 0.003 0.000 0.822 165 A N -0.415 122.404 122.820 -0.001 0.000 2.168 165 A HA -0.121 4.198 4.320 -0.002 0.000 0.215 165 A C 0.887 178.472 177.584 0.002 0.000 1.152 165 A CA 1.550 53.586 52.037 -0.002 0.000 0.716 165 A CB -0.601 18.395 19.000 -0.007 0.000 0.794 165 A HN -0.338 7.862 8.150 -0.004 -0.053 0.465 166 K N -0.174 120.229 120.400 0.005 0.000 3.000 166 K HA -0.006 4.318 4.320 0.008 0.000 0.239 166 K C -1.279 175.328 176.600 0.012 0.000 1.269 166 K CA -0.999 55.293 56.287 0.009 0.000 1.220 166 K CB -1.580 30.927 32.500 0.013 0.000 1.645 166 K HN -0.550 7.664 8.250 0.006 0.040 0.423 167 N N -2.376 116.330 118.700 0.009 0.000 2.725 167 N HA -0.321 4.424 4.740 0.008 0.000 0.249 167 N C -0.650 174.868 175.510 0.013 0.000 1.103 167 N CA 1.186 54.242 53.050 0.010 0.000 0.707 167 N CB -1.556 36.938 38.487 0.011 0.000 1.043 167 N HN -0.070 8.248 8.380 0.007 0.067 0.553 168 G N -4.256 104.553 108.800 0.014 0.000 2.392 168 G HA2 -0.420 3.551 3.960 0.017 0.000 0.290 168 G HA3 -0.420 3.550 3.960 0.017 0.000 0.290 168 G C -1.326 173.589 174.900 0.024 0.000 1.032 168 G CA 0.566 45.677 45.100 0.018 0.000 1.269 168 G HN -0.583 7.690 8.290 0.011 0.023 0.511 169 A N 1.081 123.918 122.820 0.028 0.000 2.395 169 A HA 0.253 4.597 4.320 0.039 0.000 0.286 169 A C -2.141 175.472 177.584 0.049 0.000 1.208 169 A CA -1.333 50.726 52.037 0.038 0.000 0.843 169 A CB 2.887 21.907 19.000 0.035 0.000 1.379 169 A HN -0.035 8.129 8.150 0.024 0.000 0.449 170 R N -2.811 117.730 120.500 0.068 0.000 2.787 170 R HA 0.173 4.559 4.340 0.077 0.000 0.271 170 R C -0.481 175.881 176.300 0.104 0.000 0.993 170 R CA -0.647 55.508 56.100 0.092 0.000 0.993 170 R CB 1.666 32.043 30.300 0.128 0.000 1.155 170 R HN 0.109 8.420 8.270 0.068 0.000 0.486 171 V N 2.827 122.805 119.914 0.106 0.000 2.320 171 V HA 0.181 4.376 4.120 0.124 0.000 0.268 171 V C -1.795 174.399 176.094 0.168 0.000 1.021 171 V CA -1.199 61.167 62.300 0.110 0.000 0.813 171 V CB 1.161 33.006 31.823 0.037 0.000 1.054 171 V HN 0.174 8.420 8.190 0.094 0.000 0.444 172 W N 7.335 128.667 121.300 0.053 0.000 2.585 172 W HA 0.084 4.809 4.660 0.109 0.000 0.337 172 W C -0.957 175.614 176.519 0.086 0.000 1.226 172 W CA 0.117 57.512 57.345 0.083 0.000 1.463 172 W CB -0.774 28.730 29.460 0.073 0.000 1.458 172 W HN 0.365 8.761 8.180 0.360 0.000 0.458 173 L N 6.248 127.579 121.223 0.180 0.000 1.970 173 L HA -0.292 4.173 4.340 0.208 0.000 0.212 173 L C 0.230 177.340 176.870 0.399 0.000 1.071 173 L CA 1.800 56.788 54.840 0.247 0.000 0.751 173 L CB 0.406 42.592 42.059 0.212 0.000 0.889 173 L HN -0.017 8.207 8.230 -0.009 0.000 0.432 174 G N -6.585 102.487 108.800 0.454 0.000 2.368 174 G HA2 -0.017 4.471 3.960 0.878 0.000 0.303 174 G HA3 -0.017 4.025 3.960 0.136 0.000 0.303 174 G C -2.021 173.084 174.900 0.342 0.000 1.590 174 G CA -0.536 44.867 45.100 0.504 0.000 0.938 174 G HN -0.832 7.560 8.290 0.170 0.000 0.675 175 T N -1.568 113.243 114.554 0.429 0.000 2.748 175 T HA -0.057 4.721 4.350 0.523 -0.113 0.304 175 T C -1.127 173.498 174.700 -0.125 0.000 1.041 175 T CA 0.450 62.751 62.100 0.336 0.000 1.033 175 T CB 0.623 69.687 68.868 0.328 0.000 0.995 175 T HN 0.009 8.522 8.240 0.456 0.000 0.536 176 F N -0.769 119.339 119.950 0.262 0.000 2.824 176 F HA 0.227 4.866 4.527 0.187 0.000 0.330 176 F C 0.107 176.073 175.800 0.277 0.000 1.175 176 F CA -1.153 56.988 58.000 0.235 0.000 0.974 176 F CB 3.556 42.689 39.000 0.221 0.000 1.430 176 F HN -0.309 8.287 8.300 0.511 0.011 0.507 177 E N -0.197 120.283 120.200 0.467 0.000 2.251 177 E HA 0.009 4.556 4.350 0.329 0.000 0.194 177 E C -0.089 176.807 176.600 0.494 0.000 0.964 177 E CA 1.127 57.749 56.400 0.370 0.000 0.868 177 E CB 1.793 31.635 29.700 0.237 0.000 0.828 177 E HN 0.421 9.078 8.360 0.496 0.000 0.481 178 T N -4.708 110.067 114.554 0.368 0.000 2.865 178 T HA 0.237 4.632 4.350 0.075 0.000 0.294 178 T C -0.621 173.527 174.700 -0.920 0.000 1.119 178 T CA -2.374 59.650 62.100 -0.127 0.000 1.007 178 T CB 2.580 71.388 68.868 -0.100 0.000 1.225 178 T HN -0.593 7.983 8.240 0.346 -0.128 0.515 179 A N -0.120 121.456 122.820 -2.074 0.000 2.014 179 A HA -0.057 3.740 4.320 -0.873 0.000 0.218 179 A C 1.947 179.462 177.584 -0.116 0.000 1.163 179 A CA 2.826 54.173 52.037 -1.150 0.000 0.652 179 A CB -0.288 18.176 19.000 -0.893 0.000 0.808 179 A HN 0.552 7.418 8.150 -2.140 0.000 0.449 180 E N -1.236 118.921 120.200 -0.072 0.000 2.107 180 E HA -0.270 4.279 4.350 0.331 0.000 0.191 180 E C 1.882 178.471 176.600 -0.019 0.000 0.982 180 E CA 3.183 59.642 56.400 0.099 0.000 0.809 180 E CB -0.190 29.514 29.700 0.007 0.000 0.756 180 E HN -0.425 7.756 8.360 -0.254 0.027 0.459 181 D N -0.448 119.894 120.400 -0.096 0.000 2.123 181 D HA -0.182 4.425 4.640 -0.056 0.000 0.200 181 D C 2.087 177.987 176.300 -0.667 0.000 0.976 181 D CA 2.994 56.922 54.000 -0.120 0.000 0.831 181 D CB -0.509 40.382 40.800 0.152 0.000 0.974 181 D HN -0.257 7.962 8.370 -0.103 0.089 0.469 182 A N -0.817 121.527 122.820 -0.793 0.000 2.066 182 A HA -0.206 1.959 4.320 -3.591 0.000 0.218 182 A C 1.589 178.755 177.584 -0.697 0.000 1.157 182 A CA 2.531 53.741 52.037 -1.378 0.000 0.670 182 A CB -0.541 18.293 19.000 -0.277 0.000 0.804 182 A HN -0.159 7.790 8.150 -0.334 0.000 0.453 183 A N -0.803 121.728 122.820 -0.481 0.000 1.898 183 A HA -0.235 3.722 4.320 -0.605 0.000 0.214 183 A C 1.381 178.635 177.584 -0.549 0.000 1.183 183 A CA 2.890 54.518 52.037 -0.682 0.000 0.622 183 A CB -0.441 17.749 19.000 -1.351 0.000 0.824 183 A HN -0.176 7.621 8.150 -0.367 0.133 0.444 184 L N -0.952 120.150 121.223 -0.202 0.000 2.083 184 L HA -0.292 4.114 4.340 0.110 0.000 0.209 184 L C 1.888 178.702 176.870 -0.094 0.000 1.083 184 L CA 2.611 57.448 54.840 -0.006 0.000 0.752 184 L CB -1.152 40.954 42.059 0.077 0.000 0.899 184 L HN -0.261 7.896 8.230 -0.121 0.000 0.433 185 A N -1.466 121.222 122.820 -0.219 0.000 1.930 185 A HA -0.376 3.956 4.320 0.020 0.000 0.217 185 A C 1.291 178.844 177.584 -0.051 0.000 1.175 185 A CA 2.946 54.931 52.037 -0.087 0.000 0.627 185 A CB -0.667 18.298 19.000 -0.058 0.000 0.815 185 A HN -0.303 7.582 8.150 -0.427 0.009 0.443 186 Y N -0.736 119.417 120.300 -0.245 0.000 2.224 186 Y HA -0.456 4.028 4.550 -0.111 0.000 0.289 186 Y C 1.543 177.360 175.900 -0.138 0.000 1.146 186 Y CA 3.567 61.557 58.100 -0.183 0.000 1.182 186 Y CB -0.121 38.184 38.460 -0.259 0.000 0.983 186 Y HN -0.417 7.687 8.280 -0.155 0.083 0.524 187 D N -1.273 119.185 120.400 0.096 0.000 2.123 187 D HA -0.368 4.385 4.640 0.189 0.000 0.196 187 D C 2.450 178.781 176.300 0.052 0.000 0.992 187 D CA 3.871 57.925 54.000 0.090 0.000 0.833 187 D CB -0.557 40.261 40.800 0.029 0.000 0.954 187 D HN -0.388 7.893 8.370 0.002 0.091 0.455 188 R N -1.168 119.337 120.500 0.009 0.000 2.083 188 R HA -0.299 4.067 4.340 0.043 0.000 0.237 188 R C 2.168 178.468 176.300 0.001 0.000 1.137 188 R CA 2.900 59.012 56.100 0.021 0.000 0.951 188 R CB -0.126 30.183 30.300 0.016 0.000 0.851 188 R HN -0.693 7.496 8.270 -0.003 0.079 0.434 189 A N -3.426 119.337 122.820 -0.095 0.000 2.119 189 A HA -0.033 4.245 4.320 -0.070 0.000 0.217 189 A C 1.849 179.299 177.584 -0.223 0.000 1.153 189 A CA 2.248 54.195 52.037 -0.150 0.000 0.692 189 A CB -0.785 18.089 19.000 -0.210 0.000 0.799 189 A HN -0.412 7.669 8.150 -0.116 0.000 0.458 190 A N -2.477 120.188 122.820 -0.258 0.000 2.147 190 A HA -0.075 4.090 4.320 -0.258 0.000 0.211 190 A C 0.806 178.364 177.584 -0.043 0.000 1.160 190 A CA 1.713 53.627 52.037 -0.206 0.000 0.781 190 A CB -0.327 18.595 19.000 -0.130 0.000 0.842 190 A HN -0.106 7.734 8.150 -0.219 0.179 0.475 191 F N -1.192 118.709 119.950 -0.083 0.000 2.446 191 F HA 0.006 4.516 4.527 -0.029 0.000 0.292 191 F C 0.576 176.352 175.800 -0.040 0.000 1.096 191 F CA 2.409 60.384 58.000 -0.041 0.000 1.438 191 F CB 1.185 40.170 39.000 -0.026 0.000 1.107 191 F HN -0.391 7.844 8.300 0.151 0.156 0.546 192 R N -2.546 118.044 120.500 0.150 0.000 2.062 192 R HA -0.224 4.192 4.340 0.127 0.000 0.226 192 R C 2.547 178.849 176.300 0.003 0.000 1.125 192 R CA 2.195 58.345 56.100 0.083 0.000 0.966 192 R CB 0.173 30.505 30.300 0.054 0.000 0.861 192 R HN -0.342 8.004 8.270 0.126 0.000 0.433 193 M N -0.861 118.719 119.600 -0.034 0.000 2.229 193 M HA -0.182 4.276 4.480 -0.036 0.000 0.264 193 M C 1.066 177.322 176.300 -0.074 0.000 1.063 193 M CA 3.032 58.299 55.300 -0.054 0.000 1.114 193 M CB 0.171 32.725 32.600 -0.075 0.000 1.387 193 M HN -0.677 7.589 8.290 -0.040 0.000 0.420 194 R N -3.159 117.271 120.500 -0.117 0.000 2.466 194 R HA 0.105 4.375 4.340 -0.117 0.000 0.279 194 R C -0.017 176.155 176.300 -0.213 0.000 0.976 194 R CA -0.834 55.168 56.100 -0.163 0.000 1.081 194 R CB -0.308 29.869 30.300 -0.206 0.000 1.215 194 R HN -0.467 7.714 8.270 -0.122 0.016 0.546 195 G N 0.594 109.307 108.800 -0.145 0.000 3.024 195 G HA2 -0.483 3.466 3.960 -0.018 0.000 0.339 195 G HA3 -0.483 3.424 3.960 -0.088 0.000 0.339 195 G C -0.453 174.301 174.900 -0.245 0.000 1.200 195 G CA 1.351 46.388 45.100 -0.105 0.000 0.968 195 G HN -0.229 7.804 8.290 -0.090 0.202 0.593 196 S N 1.736 117.252 115.700 -0.305 0.000 2.599 196 S HA 0.048 3.971 4.470 -0.911 0.000 0.294 196 S C -1.220 173.067 174.600 -0.522 0.000 1.094 196 S CA -0.942 56.989 58.200 -0.449 0.000 0.931 196 S CB 1.665 64.856 63.200 -0.017 0.000 1.093 196 S HN -0.147 8.039 8.310 -0.206 0.000 0.488 197 R N 0.089 120.276 120.500 -0.522 0.000 2.331 197 R HA -0.284 3.993 4.340 -0.105 0.000 0.335 197 R C -1.958 174.150 176.300 -0.321 0.000 1.089 197 R CA 0.652 56.601 56.100 -0.252 0.000 0.921 197 R CB -0.911 29.322 30.300 -0.112 0.000 2.657 197 R HN 0.332 8.326 8.270 -0.459 0.000 0.496 198 A N 1.418 124.053 122.820 -0.309 0.000 2.564 198 A HA 0.266 4.490 4.320 -0.161 0.000 0.288 198 A C -1.914 175.641 177.584 -0.048 0.000 1.164 198 A CA -0.972 50.946 52.037 -0.197 0.000 0.712 198 A CB 2.597 21.428 19.000 -0.281 0.000 1.303 198 A HN -0.400 7.604 8.150 -0.244 0.000 0.418 199 L N 0.328 121.545 121.223 -0.009 0.000 2.262 199 L HA 0.370 4.722 4.340 0.021 0.000 0.288 199 L C -0.947 175.959 176.870 0.060 0.000 1.035 199 L CA -0.418 54.435 54.840 0.022 0.000 0.820 199 L CB -0.215 41.848 42.059 0.007 0.000 1.204 199 L HN 0.227 8.446 8.230 -0.019 0.000 0.424 200 L N 0.876 122.124 121.223 0.042 0.000 2.230 200 L HA 0.374 4.755 4.340 0.067 0.000 0.255 200 L C -0.394 176.365 176.870 -0.186 0.000 1.039 200 L CA -1.311 53.529 54.840 -0.001 0.000 0.846 200 L CB 1.714 43.811 42.059 0.064 0.000 1.419 200 L HN -0.186 8.068 8.230 0.041 0.000 0.435 201 N N -0.807 117.603 118.700 -0.483 0.000 2.216 201 N HA -0.117 4.425 4.740 -0.330 0.000 0.183 201 N C -0.512 174.748 175.510 -0.416 0.000 1.017 201 N CA 2.084 54.723 53.050 -0.684 0.000 0.861 201 N CB 0.549 38.109 38.487 -1.544 0.000 0.986 201 N HN 0.078 8.307 8.380 -0.548 -0.178 0.428 202 F N -1.278 118.587 119.950 -0.142 0.000 2.453 202 F HA 0.448 4.930 4.527 -0.075 0.000 0.358 202 F C -1.867 173.917 175.800 -0.027 0.000 1.129 202 F CA -4.894 53.050 58.000 -0.093 0.000 1.200 202 F CB 0.050 38.972 39.000 -0.131 0.000 1.431 202 F HN -0.812 7.494 8.300 -0.604 -0.368 0.503 203 P HA 0.121 4.623 4.420 0.137 0.000 0.237 203 P C -1.473 175.890 177.300 0.105 0.000 1.788 203 P CA -0.013 63.159 63.100 0.120 0.000 1.061 203 P CB -1.401 30.353 31.700 0.090 0.000 1.967 204 L N -0.052 121.229 121.223 0.096 0.000 1.283 204 L HA 0.036 4.404 4.340 0.047 0.000 0.043 204 L C -0.962 175.920 176.870 0.021 0.000 1.593 204 L CA 1.079 55.950 54.840 0.051 0.000 1.076 204 L CB 0.501 42.584 42.059 0.040 0.000 2.113 204 L HN -0.399 7.856 8.230 0.112 0.042 0.423 205 R N 1.748 122.260 120.500 0.020 0.000 2.357 205 R HA 0.156 4.479 4.340 -0.028 0.000 0.330 205 R C 0.154 176.454 176.300 0.001 0.000 1.102 205 R CA -0.205 55.888 56.100 -0.012 0.000 0.974 205 R CB -1.541 28.731 30.300 -0.047 0.000 1.002 205 R HN -0.003 8.288 8.270 0.035 0.000 0.463 206 V N 0.000 119.887 119.914 -0.046 0.000 2.409 206 V HA 0.000 4.089 4.120 -0.051 0.000 0.244 206 V CA 0.000 62.253 62.300 -0.078 0.000 1.235 206 V CB 0.000 31.708 31.823 -0.191 0.000 1.184 206 V HN 0.000 8.153 8.190 -0.062 0.000 0.556