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 1gcc_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 4.097 4.320 -0.371 0.000 0.191 144 K C 0.000 176.368 176.600 -0.387 0.000 0.988 144 K CA 0.000 56.058 56.287 -0.382 0.000 0.838 144 K CB 0.000 32.145 32.500 -0.592 0.000 1.064 145 H N -0.737 118.088 119.070 -0.409 0.000 2.570 145 H HA 0.495 4.952 4.556 -0.165 0.000 0.342 145 H C -1.578 173.385 175.328 -0.608 0.000 1.245 145 H CA -0.516 55.338 56.048 -0.323 0.000 1.318 145 H CB 1.543 31.222 29.762 -0.138 0.000 1.694 145 H HN 0.032 7.730 8.280 -0.969 0.000 0.592 146 Y N -4.036 116.296 120.300 0.053 0.000 2.625 146 Y HA 0.069 4.518 4.550 -0.168 0.000 0.338 146 Y C -0.309 175.491 175.900 -0.167 0.000 1.123 146 Y CA -0.737 57.293 58.100 -0.117 0.000 1.046 146 Y CB 3.403 41.752 38.460 -0.185 0.000 1.299 146 Y HN 0.026 8.442 8.280 0.226 0.000 0.464 147 R N 2.308 122.707 120.500 -0.169 0.000 2.449 147 R HA -0.043 4.063 4.340 -0.390 0.000 0.296 147 R C 0.560 176.325 176.300 -0.891 0.000 1.047 147 R CA 1.196 56.950 56.100 -0.576 0.000 1.018 147 R CB 0.231 30.074 30.300 -0.762 0.000 0.962 147 R HN 0.512 9.082 8.270 -0.113 -0.368 0.428 148 G N 2.771 111.206 108.800 -0.608 0.000 2.284 148 G HA2 -0.397 3.565 3.960 -0.068 0.000 0.261 148 G HA3 -0.397 3.619 3.960 -0.014 -0.064 0.261 148 G C -0.743 174.114 174.900 -0.072 0.000 0.997 148 G CA 1.029 46.014 45.100 -0.191 0.000 0.621 148 G HN 0.598 8.627 8.290 -0.434 0.000 0.534 149 V N 2.958 122.848 119.914 -0.041 0.000 2.407 149 V HA 0.403 4.791 4.120 0.066 -0.228 0.278 149 V C -0.578 175.595 176.094 0.131 0.000 1.037 149 V CA 0.136 62.485 62.300 0.080 0.000 0.900 149 V CB 0.583 32.495 31.823 0.147 0.000 0.983 149 V HN -0.598 7.336 8.190 -0.087 0.204 0.459 150 R N 6.915 127.508 120.500 0.155 0.000 2.507 150 R HA 0.353 4.748 4.340 0.091 0.000 0.298 150 R C -1.570 174.782 176.300 0.086 0.000 1.087 150 R CA -1.803 54.359 56.100 0.103 0.000 0.917 150 R CB 1.988 32.316 30.300 0.047 0.000 1.173 150 R HN 0.237 8.593 8.270 0.144 0.000 0.472 151 Q N 5.751 125.572 119.800 0.036 0.000 2.263 151 Q HA -0.108 4.018 4.340 -0.674 -0.191 0.289 151 Q C 0.213 176.008 176.000 -0.342 0.000 1.061 151 Q CA 0.928 56.547 55.803 -0.307 0.000 0.927 151 Q CB 0.545 29.140 28.738 -0.238 0.000 1.154 151 Q HN 0.464 8.805 8.270 0.118 0.000 0.378 152 R N 7.727 127.907 120.500 -0.533 0.000 2.349 152 R HA 0.425 4.395 4.340 -0.617 0.000 0.299 152 R C -0.919 174.666 176.300 -1.191 0.000 1.027 152 R CA -3.003 52.604 56.100 -0.821 0.000 0.958 152 R CB -0.080 29.785 30.300 -0.724 0.000 1.047 152 R HN 0.564 8.345 8.270 -0.633 0.108 0.468 153 P HA -0.001 4.152 4.420 -0.446 0.000 0.223 153 P C -0.697 176.339 177.300 -0.441 0.000 1.151 153 P CA 1.347 64.072 63.100 -0.626 0.000 0.787 153 P CB 0.322 31.813 31.700 -0.348 0.000 0.788 154 W N -4.896 116.375 121.300 -0.048 0.000 3.077 154 W HA 0.042 4.685 4.660 -0.027 0.000 0.245 154 W C 0.099 176.583 176.519 -0.057 0.000 1.316 154 W CA -0.553 56.769 57.345 -0.039 0.000 1.537 154 W CB -0.524 28.921 29.460 -0.025 0.000 1.131 154 W HN -0.524 6.516 8.180 -1.848 0.032 0.695 155 G N 0.318 108.935 108.800 -0.304 0.000 2.226 155 G HA2 -0.405 3.349 3.960 -0.343 0.000 0.176 155 G HA3 -0.405 3.513 3.960 -0.069 0.000 0.176 155 G C -1.985 172.760 174.900 -0.259 0.000 1.042 155 G CA -0.317 44.641 45.100 -0.237 0.000 0.732 155 G HN -0.060 7.678 8.290 -0.626 0.176 0.494 156 K N -2.053 118.093 120.400 -0.424 0.000 2.346 156 K HA 0.442 4.696 4.320 -0.109 0.000 0.238 156 K C -2.470 173.775 176.600 -0.591 0.000 1.039 156 K CA -2.154 53.979 56.287 -0.256 0.000 0.861 156 K CB 3.627 36.221 32.500 0.156 0.000 1.278 156 K HN -0.716 7.148 8.250 -0.642 0.000 0.460 157 F N -1.131 118.903 119.950 0.141 0.000 2.496 157 F HA 0.388 5.127 4.527 0.085 -0.161 0.341 157 F C -0.954 174.970 175.800 0.207 0.000 1.134 157 F CA -1.585 56.501 58.000 0.143 0.000 0.968 157 F CB 2.088 41.179 39.000 0.152 0.000 1.205 157 F HN -0.166 8.330 8.300 0.326 0.000 0.436 158 A N 3.449 126.411 122.820 0.236 0.000 2.313 158 A HA 0.569 5.115 4.320 0.133 -0.146 0.261 158 A C -1.860 175.720 177.584 -0.007 0.000 1.090 158 A CA -1.460 50.611 52.037 0.057 0.000 0.807 158 A CB 1.831 20.739 19.000 -0.153 0.000 1.055 158 A HN 0.502 8.747 8.150 0.158 0.000 0.492 159 A N -0.869 121.829 122.820 -0.202 0.000 2.402 159 A HA 0.658 5.133 4.320 -0.102 -0.216 0.291 159 A C -2.054 175.319 177.584 -0.351 0.000 1.051 159 A CA -0.872 51.080 52.037 -0.141 0.000 0.716 159 A CB 2.610 21.617 19.000 0.013 0.000 1.223 159 A HN 0.101 7.985 8.150 -0.444 0.000 0.425 160 E N 3.420 123.493 120.200 -0.211 0.000 2.235 160 E HA 0.713 5.175 4.350 -0.079 -0.160 0.265 160 E C -1.806 174.887 176.600 0.155 0.000 0.940 160 E CA -1.905 54.461 56.400 -0.058 0.000 0.819 160 E CB 4.156 33.862 29.700 0.012 0.000 1.206 160 E HN 0.052 8.235 8.360 -0.117 0.106 0.409 161 I N -1.883 118.776 120.570 0.149 0.000 2.730 161 I HA 0.272 4.653 4.170 0.352 0.000 0.298 161 I C -2.515 173.680 176.117 0.131 0.000 1.089 161 I CA -2.495 58.921 61.300 0.193 0.000 1.041 161 I CB 3.522 41.527 38.000 0.008 0.000 1.235 161 I HN -0.115 8.162 8.210 0.111 0.000 0.423 162 R N 7.048 127.626 120.500 0.131 0.000 2.254 162 R HA 0.152 4.725 4.340 0.091 -0.178 0.318 162 R C -1.092 175.246 176.300 0.063 0.000 1.031 162 R CA -0.332 55.823 56.100 0.091 0.000 0.905 162 R CB 0.846 31.196 30.300 0.083 0.000 1.050 162 R HN 0.300 8.673 8.270 0.172 0.000 0.456 163 D N 6.722 127.152 120.400 0.049 0.000 2.412 163 D HA 0.548 5.199 4.640 0.019 0.000 0.224 163 D C -1.096 175.221 176.300 0.027 0.000 1.093 163 D CA -3.468 50.550 54.000 0.030 0.000 0.850 163 D CB 2.404 43.221 40.800 0.030 0.000 1.046 163 D HN 0.354 8.759 8.370 0.058 0.000 0.507 164 P HA 0.004 4.509 4.420 0.020 -0.072 0.227 164 P C 0.512 177.819 177.300 0.012 0.000 1.161 164 P CA 0.883 63.992 63.100 0.016 0.000 0.788 164 P CB 0.534 32.241 31.700 0.011 0.000 0.822 165 A N 1.096 123.921 122.820 0.009 0.000 1.930 165 A HA -0.148 4.175 4.320 0.006 0.000 0.217 165 A C 1.371 178.962 177.584 0.012 0.000 1.175 165 A CA 2.356 54.397 52.037 0.008 0.000 0.627 165 A CB -0.481 18.521 19.000 0.004 0.000 0.815 165 A HN -0.278 7.996 8.150 0.008 -0.119 0.443 166 K N -2.890 117.520 120.400 0.017 0.000 2.546 166 K HA -0.034 4.297 4.320 0.019 0.000 0.198 166 K C -0.604 176.009 176.600 0.023 0.000 1.028 166 K CA -0.790 55.510 56.287 0.021 0.000 1.150 166 K CB -0.719 31.797 32.500 0.027 0.000 0.876 166 K HN -0.488 8.075 8.250 0.018 -0.303 0.508 167 N N -0.736 117.976 118.700 0.019 0.000 2.696 167 N HA -0.365 4.477 4.740 0.017 -0.092 0.256 167 N C -0.095 175.430 175.510 0.025 0.000 1.031 167 N CA 0.786 53.847 53.050 0.019 0.000 0.730 167 N CB -1.669 36.828 38.487 0.017 0.000 0.894 167 N HN -0.344 7.841 8.380 0.017 0.205 0.544 168 G N -5.855 102.962 108.800 0.028 0.000 2.143 168 G HA2 -0.480 3.502 3.960 0.037 0.000 0.248 168 G HA3 -0.480 3.499 3.960 0.032 0.000 0.248 168 G C -0.736 174.191 174.900 0.045 0.000 0.991 168 G CA 0.366 45.487 45.100 0.035 0.000 0.689 168 G HN -0.255 8.051 8.290 0.026 0.000 0.522 169 A N -0.686 122.162 122.820 0.046 0.000 2.498 169 A HA -0.139 4.215 4.320 0.057 0.000 0.239 169 A C -1.068 176.562 177.584 0.077 0.000 1.068 169 A CA 0.172 52.244 52.037 0.058 0.000 0.766 169 A CB 0.761 19.793 19.000 0.053 0.000 1.003 169 A HN -0.411 7.727 8.150 0.040 0.036 0.497 170 R N 1.276 121.835 120.500 0.099 0.000 2.641 170 R HA 0.299 4.872 4.340 0.130 -0.154 0.269 170 R C -0.288 176.101 176.300 0.149 0.000 1.074 170 R CA -0.265 55.918 56.100 0.139 0.000 1.133 170 R CB 0.536 30.948 30.300 0.185 0.000 1.029 170 R HN 0.109 8.435 8.270 0.094 0.000 0.488 171 V N 1.663 121.678 119.914 0.169 0.000 2.501 171 V HA 0.173 4.402 4.120 0.181 0.000 0.277 171 V C -1.617 174.608 176.094 0.219 0.000 1.004 171 V CA -0.784 61.617 62.300 0.169 0.000 0.862 171 V CB 1.887 33.771 31.823 0.101 0.000 1.035 171 V HN 0.194 8.484 8.190 0.167 0.000 0.448 172 W N 7.906 129.259 121.300 0.088 0.000 2.585 172 W HA 0.118 4.860 4.660 0.136 0.000 0.337 172 W C -0.615 175.981 176.519 0.128 0.000 1.226 172 W CA 0.476 57.888 57.345 0.112 0.000 1.463 172 W CB -0.835 28.678 29.460 0.088 0.000 1.458 172 W HN 0.342 8.769 8.180 0.411 0.000 0.458 173 L N 4.867 126.103 121.223 0.021 0.000 2.376 173 L HA -0.206 4.236 4.340 0.171 0.000 0.219 173 L C 0.226 177.239 176.870 0.238 0.000 1.133 173 L CA 0.761 55.691 54.840 0.150 0.000 0.816 173 L CB 0.012 42.156 42.059 0.141 0.000 0.933 173 L HN 0.255 8.407 8.230 -0.131 0.000 0.449 174 G N -3.220 105.614 108.800 0.058 0.000 2.306 174 G HA2 -0.208 3.992 3.960 0.399 0.000 0.262 174 G HA3 -0.208 3.629 3.960 -0.205 0.000 0.262 174 G C -2.822 171.970 174.900 -0.180 0.000 1.263 174 G CA -0.515 44.595 45.100 0.018 0.000 1.088 174 G HN -0.786 7.229 8.290 -0.371 0.053 0.489 175 T N -1.427 112.818 114.554 -0.515 0.000 2.900 175 T HA 0.725 5.206 4.350 -0.022 -0.144 0.295 175 T C -1.255 172.966 174.700 -0.799 0.000 1.044 175 T CA -1.453 60.442 62.100 -0.341 0.000 0.995 175 T CB 2.604 71.522 68.868 0.083 0.000 1.072 175 T HN -0.138 7.735 8.240 -0.611 0.000 0.473 176 F N 0.991 121.043 119.950 0.169 0.000 2.596 176 F HA 0.210 4.808 4.527 0.119 0.000 0.311 176 F C -0.106 175.817 175.800 0.205 0.000 1.116 176 F CA -0.661 57.428 58.000 0.148 0.000 0.957 176 F CB 3.299 42.365 39.000 0.109 0.000 1.250 176 F HN 0.463 8.959 8.300 0.326 0.000 0.444 177 E N 1.229 121.616 120.200 0.311 0.000 2.110 177 E HA -0.258 4.246 4.350 0.255 0.000 0.193 177 E C 0.054 176.863 176.600 0.348 0.000 0.988 177 E CA 3.093 59.655 56.400 0.269 0.000 0.804 177 E CB 0.498 30.306 29.700 0.179 0.000 0.745 177 E HN 0.822 9.343 8.360 0.268 0.000 0.458 178 T N -6.883 107.843 114.554 0.287 0.000 2.918 178 T HA 0.146 4.633 4.350 0.227 0.000 0.286 178 T C 0.113 174.789 174.700 -0.041 0.000 1.026 178 T CA -2.251 59.941 62.100 0.153 0.000 1.031 178 T CB 2.852 71.742 68.868 0.036 0.000 1.046 178 T HN -0.646 7.734 8.240 0.260 0.016 0.479 179 A N 2.835 125.316 122.820 -0.564 0.000 1.930 179 A HA -0.271 3.417 4.320 -1.052 0.000 0.217 179 A C 1.936 179.259 177.584 -0.434 0.000 1.175 179 A CA 3.130 54.623 52.037 -0.906 0.000 0.627 179 A CB -0.711 17.591 19.000 -1.165 0.000 0.815 179 A HN 0.719 8.565 8.150 -0.507 0.000 0.443 180 E N -2.806 117.186 120.200 -0.346 0.000 2.274 180 E HA -0.252 3.768 4.350 -0.549 0.000 0.194 180 E C 1.995 178.399 176.600 -0.325 0.000 0.996 180 E CA 3.157 59.321 56.400 -0.392 0.000 0.840 180 E CB -0.639 28.843 29.700 -0.363 0.000 0.772 180 E HN 0.519 8.729 8.360 -0.251 0.000 0.491 181 D N -0.709 119.542 120.400 -0.249 0.000 2.277 181 D HA -0.037 4.445 4.640 -0.264 0.000 0.209 181 D C 1.340 177.309 176.300 -0.551 0.000 0.970 181 D CA 1.940 55.790 54.000 -0.250 0.000 0.874 181 D CB 0.068 40.837 40.800 -0.051 0.000 0.982 181 D HN -0.666 7.443 8.370 -0.187 0.149 0.504 182 A N 0.117 122.663 122.820 -0.456 0.000 1.902 182 A HA -0.348 3.069 4.320 -1.505 0.000 0.217 182 A C 1.590 178.925 177.584 -0.416 0.000 1.181 182 A CA 3.316 55.005 52.037 -0.579 0.000 0.623 182 A CB -0.472 18.557 19.000 0.049 0.000 0.818 182 A HN -0.430 7.612 8.150 -0.180 0.000 0.443 183 A N -2.005 120.635 122.820 -0.301 0.000 1.968 183 A HA -0.079 4.148 4.320 -0.155 0.000 0.217 183 A C 1.691 179.239 177.584 -0.060 0.000 1.169 183 A CA 2.297 54.184 52.037 -0.250 0.000 0.638 183 A CB -0.224 18.323 19.000 -0.755 0.000 0.812 183 A HN -0.085 7.863 8.150 -0.336 0.000 0.446 184 L N -1.548 119.675 121.223 0.001 0.000 2.217 184 L HA -0.234 4.249 4.340 0.238 0.000 0.211 184 L C 1.225 178.026 176.870 -0.116 0.000 1.107 184 L CA 2.287 57.149 54.840 0.036 0.000 0.783 184 L CB -0.105 41.909 42.059 -0.075 0.000 0.919 184 L HN -0.466 7.511 8.230 -0.112 0.186 0.442 185 A N -0.260 122.368 122.820 -0.320 0.000 1.873 185 A HA -0.349 3.851 4.320 -0.200 0.000 0.215 185 A C 1.353 178.857 177.584 -0.132 0.000 1.186 185 A CA 3.055 54.908 52.037 -0.306 0.000 0.616 185 A CB -1.026 17.565 19.000 -0.682 0.000 0.823 185 A HN -0.328 7.399 8.150 -0.498 0.125 0.442 186 Y N -0.746 119.445 120.300 -0.181 0.000 2.207 186 Y HA -0.513 3.999 4.550 -0.063 0.000 0.287 186 Y C 1.426 177.300 175.900 -0.043 0.000 1.156 186 Y CA 3.960 62.004 58.100 -0.094 0.000 1.182 186 Y CB -0.142 38.257 38.460 -0.103 0.000 0.979 186 Y HN -0.385 7.870 8.280 -0.041 0.000 0.521 187 D N -1.460 118.979 120.400 0.063 0.000 2.106 187 D HA -0.415 4.316 4.640 0.152 0.000 0.191 187 D C 2.716 179.029 176.300 0.021 0.000 0.997 187 D CA 3.973 58.019 54.000 0.076 0.000 0.834 187 D CB -0.046 40.818 40.800 0.107 0.000 0.956 187 D HN -0.373 7.978 8.370 0.105 0.081 0.448 188 R N -1.739 118.742 120.500 -0.031 0.000 2.119 188 R HA -0.164 4.180 4.340 0.008 0.000 0.222 188 R C 2.261 178.544 176.300 -0.028 0.000 1.088 188 R CA 2.533 58.620 56.100 -0.022 0.000 0.984 188 R CB 0.030 30.301 30.300 -0.049 0.000 0.884 188 R HN -0.688 7.555 8.270 -0.045 0.000 0.447 189 A N -0.417 122.323 122.820 -0.134 0.000 1.873 189 A HA -0.176 4.097 4.320 -0.078 0.000 0.215 189 A C 1.805 179.257 177.584 -0.220 0.000 1.186 189 A CA 2.918 54.854 52.037 -0.167 0.000 0.616 189 A CB -0.886 17.987 19.000 -0.210 0.000 0.823 189 A HN -0.140 7.837 8.150 -0.165 0.074 0.442 190 A N -1.674 120.896 122.820 -0.417 0.000 1.902 190 A HA -0.319 3.835 4.320 -0.277 0.000 0.217 190 A C 1.499 179.012 177.584 -0.118 0.000 1.181 190 A CA 2.935 54.780 52.037 -0.319 0.000 0.623 190 A CB -0.678 18.083 19.000 -0.398 0.000 0.818 190 A HN 0.156 7.919 8.150 -0.645 0.000 0.443 191 F N -1.310 118.551 119.950 -0.149 0.000 2.216 191 F HA -0.371 4.118 4.527 -0.062 0.000 0.300 191 F C 2.071 177.832 175.800 -0.066 0.000 1.085 191 F CA 3.904 61.855 58.000 -0.081 0.000 1.326 191 F CB 0.234 39.197 39.000 -0.062 0.000 1.027 191 F HN -0.745 7.615 8.300 0.099 0.000 0.497 192 R N -2.167 118.410 120.500 0.129 0.000 2.073 192 R HA -0.361 4.049 4.340 0.118 0.000 0.229 192 R C 2.240 178.548 176.300 0.014 0.000 1.120 192 R CA 3.072 59.216 56.100 0.074 0.000 0.967 192 R CB 0.157 30.483 30.300 0.043 0.000 0.862 192 R HN -0.232 8.004 8.270 0.091 0.089 0.436 193 M N -3.879 115.706 119.600 -0.024 0.000 2.319 193 M HA -0.072 4.397 4.480 -0.018 0.000 0.265 193 M C 1.510 177.777 176.300 -0.054 0.000 1.068 193 M CA 2.836 58.115 55.300 -0.034 0.000 1.118 193 M CB 0.172 32.749 32.600 -0.038 0.000 1.395 193 M HN -0.563 7.702 8.290 -0.041 0.000 0.435 194 R N -2.624 117.818 120.500 -0.096 0.000 2.189 194 R HA 0.098 4.378 4.340 -0.100 0.000 0.203 194 R C 2.176 178.383 176.300 -0.155 0.000 1.012 194 R CA 0.729 56.746 56.100 -0.138 0.000 1.015 194 R CB 0.718 30.894 30.300 -0.207 0.000 0.938 194 R HN -0.061 8.146 8.270 -0.106 0.000 0.472 195 G N -0.508 108.212 108.800 -0.134 0.000 2.507 195 G HA2 -0.318 3.679 3.960 0.031 0.000 0.240 195 G HA3 -0.318 3.613 3.960 -0.048 0.000 0.240 195 G C -0.706 174.089 174.900 -0.176 0.000 1.119 195 G CA 0.721 45.779 45.100 -0.070 0.000 0.664 195 G HN 0.259 8.396 8.290 -0.105 0.090 0.516 196 S N -0.366 115.063 115.700 -0.451 0.000 2.656 196 S HA 0.063 3.716 4.470 -1.361 0.000 0.265 196 S C -1.945 172.329 174.600 -0.542 0.000 1.132 196 S CA -0.172 57.643 58.200 -0.641 0.000 0.819 196 S CB 1.287 64.381 63.200 -0.176 0.000 1.119 196 S HN -0.715 7.247 8.310 -0.378 0.122 0.476 197 R N -1.708 118.558 120.500 -0.390 0.000 2.992 197 R HA -0.335 3.921 4.340 -0.140 0.000 0.263 197 R C -2.144 174.019 176.300 -0.228 0.000 0.902 197 R CA 0.474 56.446 56.100 -0.215 0.000 0.667 197 R CB -1.868 28.355 30.300 -0.128 0.000 1.504 197 R HN 0.261 8.338 8.270 -0.322 0.000 0.489 198 A N -1.249 121.434 122.820 -0.228 0.000 2.423 198 A HA 0.193 4.442 4.320 -0.118 0.000 0.304 198 A C -1.585 175.987 177.584 -0.020 0.000 1.104 198 A CA -1.058 50.892 52.037 -0.146 0.000 0.757 198 A CB 2.729 21.587 19.000 -0.236 0.000 1.313 198 A HN -0.085 7.937 8.150 -0.214 0.000 0.423 199 L N 1.711 122.948 121.223 0.024 0.000 2.277 199 L HA 0.380 4.737 4.340 0.029 0.000 0.284 199 L C -1.610 175.325 176.870 0.109 0.000 1.028 199 L CA -0.741 54.127 54.840 0.046 0.000 0.835 199 L CB 0.099 42.175 42.059 0.027 0.000 1.215 199 L HN 0.257 8.504 8.230 0.027 0.000 0.425 200 L N 4.807 126.076 121.223 0.078 0.000 2.230 200 L HA 0.311 4.797 4.340 0.242 0.000 0.255 200 L C -0.157 176.672 176.870 -0.069 0.000 1.039 200 L CA -1.076 53.823 54.840 0.098 0.000 0.846 200 L CB 2.556 44.685 42.059 0.117 0.000 1.419 200 L HN 0.065 8.321 8.230 0.045 0.000 0.435 201 N N -0.444 118.124 118.700 -0.220 0.000 2.387 201 N HA -0.001 4.491 4.740 -0.412 0.000 0.176 201 N C -0.168 174.665 175.510 -1.129 0.000 1.022 201 N CA 1.685 54.333 53.050 -0.671 0.000 0.883 201 N CB 1.402 39.345 38.487 -0.906 0.000 1.019 201 N HN 0.302 8.712 8.380 -0.100 -0.090 0.435 202 F N -1.022 118.937 119.950 0.015 0.000 2.550 202 F HA 0.387 4.919 4.527 0.008 0.000 0.348 202 F C -2.611 173.199 175.800 0.016 0.000 1.219 202 F CA -3.610 54.387 58.000 -0.005 0.000 1.203 202 F CB 0.551 39.514 39.000 -0.061 0.000 1.436 202 F HN -0.262 8.172 8.300 -0.303 -0.316 0.541 203 P HA 0.033 4.524 4.420 0.118 0.000 0.263 203 P C -0.067 177.289 177.300 0.093 0.000 1.247 203 P CA -0.284 62.874 63.100 0.097 0.000 0.876 203 P CB -0.289 31.453 31.700 0.069 0.000 0.928 204 L N 1.331 122.600 121.223 0.076 0.000 2.622 204 L HA -0.001 4.371 4.340 0.053 0.000 0.233 204 L C 0.648 177.540 176.870 0.036 0.000 1.156 204 L CA 1.852 56.718 54.840 0.044 0.000 0.866 204 L CB -0.742 41.322 42.059 0.007 0.000 0.980 204 L HN -0.097 8.177 8.230 0.073 0.000 0.448 205 R N -1.833 118.698 120.500 0.051 0.000 2.299 205 R HA -0.021 4.340 4.340 0.035 0.000 0.197 205 R C -0.292 176.030 176.300 0.036 0.000 0.971 205 R CA 0.128 56.255 56.100 0.045 0.000 1.030 205 R CB 0.141 30.477 30.300 0.059 0.000 0.932 205 R HN 0.280 8.498 8.270 0.068 0.092 0.477 206 V N 0.000 119.937 119.914 0.038 0.000 2.409 206 V HA 0.000 4.135 4.120 0.025 0.000 0.244 206 V CA 0.000 62.319 62.300 0.031 0.000 1.235 206 V CB 0.000 31.842 31.823 0.031 0.000 1.184 206 V HN 0.000 8.160 8.190 0.046 0.057 0.556