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 2gcc_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 4.167 4.320 -0.254 0.000 0.191 144 K C 0.000 176.420 176.600 -0.301 0.000 0.988 144 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 144 K CB 0.000 32.370 32.500 -0.217 0.000 1.064 145 H N 1.370 120.322 119.070 -0.196 0.000 2.556 145 H HA 0.115 4.564 4.556 -0.178 0.000 0.310 145 H C -1.204 174.057 175.328 -0.112 0.000 1.057 145 H CA -0.886 55.067 56.048 -0.158 0.000 1.264 145 H CB 0.423 30.146 29.762 -0.065 0.000 1.404 145 H HN -0.212 8.043 8.280 -0.041 0.000 0.462 146 Y N 2.356 122.686 120.300 0.050 0.000 2.304 146 Y HA -0.007 4.455 4.550 -0.147 0.000 0.328 146 Y C 0.451 176.198 175.900 -0.255 0.000 1.123 146 Y CA -1.832 56.178 58.100 -0.148 0.000 1.218 146 Y CB 0.737 39.058 38.460 -0.232 0.000 1.207 146 Y HN 0.369 8.639 8.280 -0.016 0.000 0.495 147 R N 5.005 125.407 120.500 -0.164 0.000 2.357 147 R HA -0.256 3.966 4.340 -0.197 0.000 0.330 147 R C 0.056 175.997 176.300 -0.598 0.000 1.102 147 R CA 1.118 57.037 56.100 -0.301 0.000 0.974 147 R CB -1.027 29.113 30.300 -0.266 0.000 1.002 147 R HN 0.500 8.687 8.270 -0.138 0.000 0.463 148 G N 2.611 111.182 108.800 -0.382 0.000 2.284 148 G HA2 -0.276 3.616 3.960 -0.162 0.000 0.201 148 G HA3 -0.276 3.338 3.960 -0.646 -0.042 0.201 148 G C -1.232 173.540 174.900 -0.213 0.000 0.998 148 G CA -0.330 44.564 45.100 -0.344 0.000 0.651 148 G HN -0.119 8.024 8.290 -0.246 0.000 0.489 149 V N 2.668 122.481 119.914 -0.168 0.000 2.383 149 V HA 0.405 4.774 4.120 -0.022 -0.262 0.275 149 V C -0.498 175.626 176.094 0.050 0.000 1.036 149 V CA -0.619 61.679 62.300 -0.003 0.000 0.889 149 V CB 0.049 31.946 31.823 0.124 0.000 0.985 149 V HN -0.603 7.293 8.190 -0.195 0.177 0.459 150 R N 7.088 127.616 120.500 0.048 0.000 2.294 150 R HA 0.319 4.648 4.340 -0.018 0.000 0.319 150 R C -1.203 175.151 176.300 0.091 0.000 0.984 150 R CA -1.336 54.780 56.100 0.027 0.000 0.861 150 R CB 1.660 31.943 30.300 -0.028 0.000 1.104 150 R HN 0.085 8.363 8.270 0.013 0.000 0.451 151 Q N 2.789 122.609 119.800 0.034 0.000 2.222 151 Q HA 0.460 4.305 4.340 -0.825 0.000 0.252 151 Q C -0.202 175.653 176.000 -0.242 0.000 0.926 151 Q CA -0.847 54.774 55.803 -0.303 0.000 0.899 151 Q CB 2.098 30.791 28.738 -0.075 0.000 1.250 151 Q HN 0.301 8.606 8.270 0.059 0.000 0.441 152 R N 1.383 121.664 120.500 -0.364 0.000 2.787 152 R HA 0.476 4.786 4.340 -0.050 0.000 0.271 152 R C -1.000 175.266 176.300 -0.057 0.000 0.993 152 R CA -3.089 52.941 56.100 -0.117 0.000 0.993 152 R CB 0.629 30.903 30.300 -0.043 0.000 1.155 152 R HN 0.051 7.896 8.270 -0.707 0.000 0.486 153 P HA 0.245 4.706 4.420 0.069 0.000 0.243 153 P C -2.024 175.464 177.300 0.313 0.000 1.668 153 P CA 0.552 63.727 63.100 0.126 0.000 0.898 153 P CB -1.176 30.600 31.700 0.126 0.000 1.637 154 W N -0.995 120.265 121.300 -0.067 0.000 3.330 154 W HA 0.088 4.736 4.660 -0.020 0.000 0.194 154 W C -0.381 176.122 176.519 -0.027 0.000 1.041 154 W CA 0.350 57.674 57.345 -0.035 0.000 1.399 154 W CB 1.557 31.002 29.460 -0.025 0.000 0.694 154 W HN -0.372 7.783 8.180 0.160 0.120 0.832 155 G N -1.843 106.979 108.800 0.037 0.000 2.240 155 G HA2 -0.231 3.733 3.960 0.006 0.000 0.181 155 G HA3 -0.231 3.717 3.960 -0.020 0.000 0.181 155 G C -2.621 172.324 174.900 0.076 0.000 1.028 155 G CA -0.234 44.870 45.100 0.006 0.000 0.760 155 G HN -0.490 7.822 8.290 0.037 0.000 0.508 156 K N -1.976 118.412 120.400 -0.020 0.000 2.340 156 K HA 0.656 5.241 4.320 0.258 -0.110 0.244 156 K C -2.091 174.411 176.600 -0.163 0.000 0.973 156 K CA -1.633 54.706 56.287 0.086 0.000 0.828 156 K CB 3.093 35.680 32.500 0.146 0.000 1.226 156 K HN -0.718 7.487 8.250 -0.076 0.000 0.437 157 F N -2.652 117.428 119.950 0.217 0.000 2.790 157 F HA 0.891 5.701 4.527 0.160 -0.187 0.337 157 F C -0.903 175.034 175.800 0.229 0.000 1.163 157 F CA -1.981 56.141 58.000 0.203 0.000 0.997 157 F CB 5.448 44.574 39.000 0.211 0.000 1.437 157 F HN -0.211 8.374 8.300 0.475 0.000 0.512 158 A N -1.863 121.160 122.820 0.338 0.000 2.466 158 A HA 0.363 4.960 4.320 0.226 -0.141 0.284 158 A C -2.575 174.925 177.584 -0.140 0.000 1.049 158 A CA -0.343 51.710 52.037 0.028 0.000 0.760 158 A CB 2.657 21.429 19.000 -0.380 0.000 1.274 158 A HN 0.174 8.545 8.150 0.368 0.000 0.412 159 A N 5.262 128.075 122.820 -0.012 0.000 2.276 159 A HA 0.426 4.839 4.320 -0.057 -0.127 0.300 159 A C -1.444 176.013 177.584 -0.211 0.000 1.235 159 A CA -1.207 50.810 52.037 -0.034 0.000 0.867 159 A CB 1.166 20.231 19.000 0.107 0.000 1.137 159 A HN 0.382 8.688 8.150 0.261 0.000 0.527 160 E N 2.746 122.874 120.200 -0.120 0.000 2.356 160 E HA 0.690 5.154 4.350 -0.100 -0.174 0.275 160 E C -2.071 174.610 176.600 0.135 0.000 0.904 160 E CA -1.480 54.862 56.400 -0.097 0.000 0.757 160 E CB 4.764 34.326 29.700 -0.231 0.000 1.232 160 E HN -0.033 8.310 8.360 -0.029 0.000 0.442 161 I N -0.903 119.719 120.570 0.086 0.000 2.785 161 I HA 0.337 4.710 4.170 0.338 0.000 0.302 161 I C -2.486 173.670 176.117 0.065 0.000 1.069 161 I CA -2.697 58.668 61.300 0.108 0.000 1.045 161 I CB 3.544 41.452 38.000 -0.153 0.000 1.236 161 I HN -0.094 8.142 8.210 0.043 0.000 0.429 162 R N 6.482 127.026 120.500 0.073 0.000 2.207 162 R HA 0.046 4.413 4.340 0.046 0.000 0.334 162 R C -1.884 174.428 176.300 0.020 0.000 1.013 162 R CA -0.185 55.943 56.100 0.045 0.000 0.858 162 R CB 0.626 30.954 30.300 0.046 0.000 1.094 162 R HN 0.449 8.786 8.270 0.112 0.000 0.457 163 D N 7.124 127.533 120.400 0.014 0.000 2.414 163 D HA 0.425 5.059 4.640 -0.010 0.000 0.232 163 D C -1.096 175.207 176.300 0.005 0.000 1.070 163 D CA -3.505 50.495 54.000 0.000 0.000 0.839 163 D CB 2.821 43.619 40.800 -0.003 0.000 1.079 163 D HN -0.471 7.913 8.370 0.024 0.000 0.521 164 P HA 0.072 4.495 4.420 0.006 0.000 0.226 164 P C 0.690 177.989 177.300 -0.002 0.000 1.161 164 P CA 0.978 64.078 63.100 0.001 0.000 0.804 164 P CB 0.560 32.260 31.700 -0.001 0.000 0.829 165 A N 0.040 122.856 122.820 -0.007 0.000 2.070 165 A HA -0.147 4.168 4.320 -0.008 0.000 0.220 165 A C 0.730 178.312 177.584 -0.004 0.000 1.159 165 A CA 2.105 54.137 52.037 -0.008 0.000 0.656 165 A CB -0.657 18.335 19.000 -0.015 0.000 0.800 165 A HN -0.275 8.020 8.150 -0.011 -0.152 0.453 166 K N -2.350 118.050 120.400 -0.000 0.000 2.862 166 K HA 0.008 4.329 4.320 0.003 0.000 0.229 166 K C -0.614 175.991 176.600 0.007 0.000 1.107 166 K CA -1.322 54.967 56.287 0.004 0.000 1.222 166 K CB -1.027 31.477 32.500 0.008 0.000 1.067 166 K HN -0.496 7.843 8.250 -0.000 -0.089 0.464 167 N N -1.997 116.706 118.700 0.005 0.000 2.747 167 N HA -0.305 4.438 4.740 0.005 0.000 0.249 167 N C -0.899 174.617 175.510 0.010 0.000 1.107 167 N CA 1.073 54.127 53.050 0.006 0.000 0.707 167 N CB -1.406 37.085 38.487 0.007 0.000 1.054 167 N HN -0.184 8.098 8.380 0.002 0.100 0.555 168 G N -3.608 105.198 108.800 0.011 0.000 2.473 168 G HA2 -0.421 3.621 3.960 0.015 0.000 0.289 168 G HA3 -0.421 3.547 3.960 0.014 0.000 0.289 168 G C -1.754 173.158 174.900 0.021 0.000 1.084 168 G CA 0.658 45.767 45.100 0.015 0.000 1.215 168 G HN -0.586 7.689 8.290 0.008 0.020 0.527 169 A N 0.520 123.355 122.820 0.024 0.000 2.413 169 A HA 0.420 4.761 4.320 0.035 0.000 0.307 169 A C -1.611 175.999 177.584 0.045 0.000 1.087 169 A CA -0.928 51.129 52.037 0.033 0.000 0.750 169 A CB 3.031 22.049 19.000 0.029 0.000 1.296 169 A HN -0.245 7.917 8.150 0.020 0.000 0.423 170 R N -0.279 120.259 120.500 0.063 0.000 2.528 170 R HA 0.241 4.625 4.340 0.074 0.000 0.271 170 R C -0.278 176.082 176.300 0.100 0.000 1.056 170 R CA -0.163 55.989 56.100 0.088 0.000 1.117 170 R CB 1.093 31.466 30.300 0.122 0.000 1.085 170 R HN 0.165 8.472 8.270 0.063 0.000 0.530 171 V N 2.328 122.309 119.914 0.111 0.000 2.465 171 V HA 0.171 4.368 4.120 0.127 0.000 0.263 171 V C -1.481 174.718 176.094 0.176 0.000 0.981 171 V CA -0.858 61.513 62.300 0.118 0.000 0.838 171 V CB 1.136 32.991 31.823 0.054 0.000 1.068 171 V HN 0.165 8.417 8.190 0.103 0.000 0.458 172 W N 6.856 128.190 121.300 0.056 0.000 2.659 172 W HA 0.030 4.752 4.660 0.103 0.000 0.342 172 W C -0.940 175.631 176.519 0.087 0.000 1.287 172 W CA 0.244 57.637 57.345 0.079 0.000 1.460 172 W CB -1.310 28.187 29.460 0.061 0.000 1.503 172 W HN 0.207 8.601 8.180 0.356 0.000 0.483 173 L N 6.393 127.723 121.223 0.179 0.000 2.017 173 L HA -0.261 4.212 4.340 0.221 0.000 0.208 173 L C 0.118 177.215 176.870 0.378 0.000 1.073 173 L CA 1.746 56.735 54.840 0.249 0.000 0.745 173 L CB 0.493 42.684 42.059 0.220 0.000 0.894 173 L HN 0.021 8.243 8.230 -0.012 0.000 0.432 174 G N -5.906 103.147 108.800 0.421 0.000 2.352 174 G HA2 -0.073 4.419 3.960 0.886 0.000 0.305 174 G HA3 -0.073 3.969 3.960 0.137 0.000 0.305 174 G C -2.323 172.759 174.900 0.303 0.000 1.537 174 G CA -0.498 44.892 45.100 0.484 0.000 0.959 174 G HN -0.829 7.496 8.290 0.059 0.000 0.668 175 T N -0.407 114.346 114.554 0.332 0.000 2.868 175 T HA 0.195 4.938 4.350 0.425 -0.138 0.292 175 T C -1.390 173.226 174.700 -0.139 0.000 1.028 175 T CA -0.856 61.405 62.100 0.269 0.000 1.059 175 T CB 0.651 69.709 68.868 0.317 0.000 0.991 175 T HN -0.234 8.219 8.240 0.355 0.000 0.531 176 F N 1.487 121.593 119.950 0.260 0.000 2.740 176 F HA 0.325 4.958 4.527 0.176 0.000 0.357 176 F C 0.508 176.469 175.800 0.268 0.000 1.141 176 F CA -1.811 56.319 58.000 0.217 0.000 1.044 176 F CB 3.399 42.497 39.000 0.163 0.000 1.430 176 F HN -0.316 8.197 8.300 0.564 0.126 0.518 177 E N -1.631 118.828 120.200 0.431 0.000 2.276 177 E HA 0.003 4.546 4.350 0.321 0.000 0.193 177 E C -0.276 176.572 176.600 0.413 0.000 0.983 177 E CA 1.000 57.604 56.400 0.340 0.000 0.861 177 E CB 1.753 31.585 29.700 0.220 0.000 0.817 177 E HN 0.481 9.116 8.360 0.458 0.000 0.485 178 T N -6.396 108.311 114.554 0.254 0.000 2.838 178 T HA 0.229 4.649 4.350 0.116 0.000 0.292 178 T C -0.995 173.102 174.700 -1.005 0.000 1.113 178 T CA -2.219 59.782 62.100 -0.164 0.000 1.008 178 T CB 2.849 71.676 68.868 -0.068 0.000 1.259 178 T HN -0.720 7.794 8.240 0.248 -0.126 0.520 179 A N -1.352 120.455 122.820 -1.687 0.000 2.066 179 A HA -0.100 3.470 4.320 -1.249 0.000 0.218 179 A C 1.697 179.227 177.584 -0.089 0.000 1.157 179 A CA 2.558 53.928 52.037 -1.111 0.000 0.670 179 A CB -0.345 18.202 19.000 -0.754 0.000 0.804 179 A HN 0.549 7.883 8.150 -1.359 0.000 0.453 180 E N -0.873 119.300 120.200 -0.045 0.000 2.076 180 E HA -0.280 4.286 4.350 0.359 0.000 0.190 180 E C 1.802 178.394 176.600 -0.014 0.000 0.979 180 E CA 3.003 59.471 56.400 0.113 0.000 0.807 180 E CB -0.029 29.682 29.700 0.017 0.000 0.761 180 E HN -0.505 7.703 8.360 -0.192 0.037 0.454 181 D N -0.504 119.833 120.400 -0.105 0.000 2.103 181 D HA -0.235 4.340 4.640 -0.109 0.000 0.199 181 D C 2.136 178.019 176.300 -0.695 0.000 0.978 181 D CA 3.132 57.028 54.000 -0.174 0.000 0.829 181 D CB -0.469 40.377 40.800 0.076 0.000 0.981 181 D HN -0.522 7.791 8.370 -0.096 0.000 0.464 182 A N -1.087 121.275 122.820 -0.764 0.000 2.067 182 A HA -0.256 2.244 4.320 -3.032 0.000 0.219 182 A C 1.578 178.783 177.584 -0.631 0.000 1.158 182 A CA 2.589 53.919 52.037 -1.178 0.000 0.661 182 A CB -0.587 18.305 19.000 -0.180 0.000 0.801 182 A HN -0.374 7.565 8.150 -0.352 0.000 0.452 183 A N -1.712 120.842 122.820 -0.444 0.000 1.970 183 A HA -0.201 3.763 4.320 -0.593 0.000 0.216 183 A C 1.398 178.641 177.584 -0.569 0.000 1.170 183 A CA 2.451 54.100 52.037 -0.646 0.000 0.645 183 A CB -0.271 18.020 19.000 -1.182 0.000 0.816 183 A HN -0.457 7.358 8.150 -0.334 0.134 0.447 184 L N -0.895 120.203 121.223 -0.209 0.000 2.109 184 L HA -0.266 4.130 4.340 0.093 0.000 0.207 184 L C 1.118 177.913 176.870 -0.125 0.000 1.086 184 L CA 2.352 57.179 54.840 -0.021 0.000 0.760 184 L CB -0.195 41.902 42.059 0.063 0.000 0.910 184 L HN -0.313 7.727 8.230 -0.166 0.091 0.437 185 A N -1.416 121.245 122.820 -0.266 0.000 1.969 185 A HA -0.281 4.010 4.320 -0.048 0.000 0.218 185 A C 1.615 179.147 177.584 -0.087 0.000 1.169 185 A CA 2.854 54.797 52.037 -0.157 0.000 0.635 185 A CB -0.948 17.909 19.000 -0.239 0.000 0.810 185 A HN -0.198 7.673 8.150 -0.465 0.000 0.445 186 Y N -1.150 118.992 120.300 -0.263 0.000 2.242 186 Y HA -0.479 3.993 4.550 -0.130 0.000 0.291 186 Y C 0.983 176.791 175.900 -0.154 0.000 1.137 186 Y CA 3.742 61.721 58.100 -0.201 0.000 1.181 186 Y CB -0.118 38.173 38.460 -0.281 0.000 0.989 186 Y HN -0.592 7.478 8.280 -0.152 0.118 0.527 187 D N -2.010 118.383 120.400 -0.011 0.000 2.117 187 D HA -0.320 4.348 4.640 0.048 0.000 0.197 187 D C 2.117 178.395 176.300 -0.037 0.000 0.987 187 D CA 3.785 57.779 54.000 -0.011 0.000 0.829 187 D CB -0.673 40.119 40.800 -0.012 0.000 0.961 187 D HN -0.595 7.644 8.370 -0.035 0.110 0.460 188 R N -1.117 119.353 120.500 -0.050 0.000 2.092 188 R HA -0.273 4.069 4.340 0.003 0.000 0.231 188 R C 2.185 178.472 176.300 -0.022 0.000 1.119 188 R CA 3.195 59.285 56.100 -0.017 0.000 0.970 188 R CB -0.036 30.257 30.300 -0.011 0.000 0.864 188 R HN -0.669 7.568 8.270 -0.056 0.000 0.440 189 A N -2.954 119.799 122.820 -0.111 0.000 2.072 189 A HA -0.078 4.202 4.320 -0.066 0.000 0.216 189 A C 1.095 178.555 177.584 -0.207 0.000 1.156 189 A CA 2.126 54.079 52.037 -0.140 0.000 0.701 189 A CB -0.372 18.523 19.000 -0.175 0.000 0.816 189 A HN -0.640 7.407 8.150 -0.150 0.013 0.458 190 A N -2.589 120.047 122.820 -0.306 0.000 2.251 190 A HA 0.043 4.193 4.320 -0.283 0.000 0.209 190 A C 0.414 177.957 177.584 -0.070 0.000 1.187 190 A CA 1.845 53.715 52.037 -0.279 0.000 0.823 190 A CB -0.359 18.386 19.000 -0.425 0.000 0.846 190 A HN -0.219 7.597 8.150 -0.340 0.130 0.486 191 F N -1.583 118.287 119.950 -0.134 0.000 2.559 191 F HA 0.038 4.528 4.527 -0.063 0.000 0.286 191 F C 1.040 176.804 175.800 -0.061 0.000 1.108 191 F CA 2.123 60.078 58.000 -0.075 0.000 1.436 191 F CB 2.055 41.021 39.000 -0.055 0.000 1.130 191 F HN -0.715 7.466 8.300 0.094 0.176 0.584 192 R N -0.354 120.203 120.500 0.094 0.000 2.100 192 R HA -0.196 4.182 4.340 0.064 0.000 0.220 192 R C 1.647 177.927 176.300 -0.034 0.000 1.091 192 R CA 2.860 58.983 56.100 0.038 0.000 0.986 192 R CB 0.044 30.367 30.300 0.038 0.000 0.888 192 R HN -0.631 7.694 8.270 0.091 0.000 0.444 193 M N -2.359 117.205 119.600 -0.059 0.000 2.236 193 M HA -0.171 4.277 4.480 -0.053 0.000 0.266 193 M C 1.560 177.801 176.300 -0.098 0.000 1.070 193 M CA 2.553 57.810 55.300 -0.072 0.000 1.137 193 M CB 0.496 33.048 32.600 -0.080 0.000 1.378 193 M HN -0.734 7.521 8.290 -0.058 0.000 0.426 194 R N -3.916 116.498 120.500 -0.144 0.000 2.223 194 R HA -0.017 4.246 4.340 -0.128 0.000 0.198 194 R C 0.583 176.744 176.300 -0.231 0.000 0.984 194 R CA 0.028 56.022 56.100 -0.176 0.000 1.018 194 R CB 0.771 30.952 30.300 -0.198 0.000 0.945 194 R HN -0.239 7.940 8.270 -0.152 0.000 0.479 195 G N -1.081 107.554 108.800 -0.275 0.000 2.552 195 G HA2 -0.412 3.460 3.960 -0.183 0.000 0.267 195 G HA3 -0.412 3.438 3.960 -0.182 0.000 0.267 195 G C -0.971 173.638 174.900 -0.485 0.000 1.174 195 G CA -0.150 44.790 45.100 -0.267 0.000 0.955 195 G HN -0.299 7.720 8.290 -0.244 0.124 0.546 196 S N 3.975 119.489 115.700 -0.310 0.000 2.510 196 S HA -0.122 4.194 4.470 -0.257 0.000 0.279 196 S C -0.436 173.948 174.600 -0.359 0.000 1.284 196 S CA 0.829 58.860 58.200 -0.281 0.000 1.059 196 S CB 0.211 63.342 63.200 -0.115 0.000 0.901 196 S HN 0.065 8.254 8.310 -0.201 0.000 0.491 197 R N 1.592 121.853 120.500 -0.398 0.000 1.098 197 R HA -0.389 3.965 4.340 0.023 0.000 0.420 197 R C -1.960 174.164 176.300 -0.295 0.000 1.363 197 R CA 1.010 56.994 56.100 -0.194 0.000 1.363 197 R CB 0.266 30.533 30.300 -0.055 0.000 3.756 197 R HN 0.289 8.362 8.270 -0.328 0.000 0.493 198 A N 1.314 124.068 122.820 -0.109 0.000 2.597 198 A HA 0.141 4.410 4.320 -0.085 0.000 0.292 198 A C -2.521 175.097 177.584 0.057 0.000 1.057 198 A CA -0.495 51.498 52.037 -0.073 0.000 0.674 198 A CB 2.295 21.196 19.000 -0.165 0.000 1.278 198 A HN 0.067 8.256 8.150 0.064 0.000 0.416 199 L N 1.638 122.891 121.223 0.050 0.000 2.295 199 L HA 0.211 4.595 4.340 0.073 0.000 0.288 199 L C -1.145 175.793 176.870 0.114 0.000 1.079 199 L CA 0.208 55.091 54.840 0.072 0.000 0.830 199 L CB 0.070 42.157 42.059 0.047 0.000 1.200 199 L HN 0.167 8.411 8.230 0.024 0.000 0.438 200 L N 1.463 122.752 121.223 0.110 0.000 2.286 200 L HA 0.324 4.814 4.340 0.249 0.000 0.265 200 L C -0.362 176.464 176.870 -0.073 0.000 1.012 200 L CA -1.601 53.302 54.840 0.105 0.000 0.818 200 L CB 1.419 43.547 42.059 0.115 0.000 1.337 200 L HN -0.322 7.969 8.230 0.102 0.000 0.438 201 N N -1.595 116.905 118.700 -0.332 0.000 2.166 201 N HA -0.170 4.410 4.740 -0.268 0.000 0.186 201 N C -0.306 175.030 175.510 -0.290 0.000 1.019 201 N CA 2.025 54.749 53.050 -0.542 0.000 0.856 201 N CB 0.597 38.330 38.487 -1.257 0.000 0.993 201 N HN 0.132 8.422 8.380 -0.348 -0.119 0.426 202 F N -0.606 119.258 119.950 -0.144 0.000 2.359 202 F HA 0.417 4.885 4.527 -0.098 0.000 0.370 202 F C -1.968 173.800 175.800 -0.053 0.000 1.077 202 F CA -4.782 53.150 58.000 -0.114 0.000 1.136 202 F CB -0.000 38.904 39.000 -0.159 0.000 1.387 202 F HN -0.582 7.763 8.300 -0.514 -0.353 0.468 203 P HA -0.003 4.481 4.420 0.108 0.000 0.263 203 P C -0.529 176.810 177.300 0.064 0.000 1.601 203 P CA -0.646 62.513 63.100 0.099 0.000 1.161 203 P CB -0.859 30.893 31.700 0.086 0.000 1.730 204 L N 3.928 125.167 121.223 0.027 0.000 2.653 204 L HA -0.258 4.068 4.340 -0.023 0.000 0.288 204 L C -0.776 176.082 176.870 -0.019 0.000 1.243 204 L CA 1.359 56.179 54.840 -0.033 0.000 0.906 204 L CB 0.581 42.558 42.059 -0.136 0.000 1.154 204 L HN -0.523 7.707 8.230 0.028 0.017 0.498 205 R N 3.411 123.900 120.500 -0.019 0.000 2.413 205 R HA 0.147 4.482 4.340 -0.008 0.000 0.245 205 R C -2.070 174.221 176.300 -0.014 0.000 0.978 205 R CA -0.186 55.910 56.100 -0.007 0.000 1.112 205 R CB 0.129 30.437 30.300 0.013 0.000 1.342 205 R HN 0.092 8.345 8.270 -0.027 0.000 0.704 206 V N 0.000 119.898 119.914 -0.027 0.000 2.409 206 V HA 0.000 4.108 4.120 -0.019 0.000 0.244 206 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 206 V CB 0.000 31.805 31.823 -0.029 0.000 1.184 206 V HN 0.000 8.168 8.190 -0.037 0.000 0.556