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 3lry_1_B DATA FIRST_RESID 149 DATA SEQUENCE SILDIRQGPK EPFRDYVDRF YKTLRAEQAS QEVKNWMTET LLVQNANPDc DATA SEQUENCE KTILKALGPG ATLEEMMTAc Q 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 149 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 149 S C 0.000 174.552 174.600 -0.080 0.000 0.000 149 S CA 0.000 58.167 58.200 -0.055 0.000 0.000 149 S CB 0.000 63.167 63.200 -0.054 0.000 0.000 150 I N 2.587 123.080 120.570 -0.128 0.000 2.335 150 I HA 0.019 4.188 4.170 -0.002 0.000 0.251 150 I C 1.774 177.833 176.117 -0.097 0.000 1.129 150 I CA 1.180 62.353 61.300 -0.211 0.000 1.402 150 I CB -0.242 37.558 38.000 -0.333 0.000 1.069 150 I HN 0.491 8.701 8.210 -0.000 0.000 0.424 151 L N 0.214 121.413 121.223 -0.039 0.000 2.191 151 L HA -0.186 4.153 4.340 -0.002 0.000 0.212 151 L C 1.524 178.417 176.870 0.039 0.000 1.103 151 L CA 1.818 56.668 54.840 0.018 0.000 0.769 151 L CB -0.842 41.222 42.059 0.010 0.000 0.908 151 L HN 0.319 8.549 8.230 -0.000 0.000 0.438 152 D N -0.712 119.699 120.400 0.019 0.000 2.340 152 D HA 0.116 4.755 4.640 -0.002 0.000 0.217 152 D C 0.344 176.678 176.300 0.056 0.000 1.081 152 D CA 0.053 54.072 54.000 0.033 0.000 0.842 152 D CB 0.478 41.286 40.800 0.013 0.000 0.934 152 D HN 0.209 8.579 8.370 -0.000 0.000 0.511 153 I N 2.254 122.872 120.570 0.079 0.000 2.294 153 I HA 0.181 4.350 4.170 -0.002 0.000 0.295 153 I C 0.428 176.743 176.117 0.329 0.000 1.098 153 I CA 0.059 61.461 61.300 0.171 0.000 1.277 153 I CB -0.092 37.976 38.000 0.114 0.000 1.434 153 I HN -0.339 7.871 8.210 -0.000 0.000 0.498 154 R N 4.414 125.050 120.500 0.226 0.000 2.621 154 R HA 0.357 4.696 4.340 -0.002 0.000 0.292 154 R C -0.307 175.934 176.300 -0.098 0.000 0.969 154 R CA -0.867 55.280 56.100 0.078 0.000 0.887 154 R CB 2.517 32.831 30.300 0.024 0.000 1.180 154 R HN 0.516 8.786 8.270 -0.000 0.000 0.450 155 Q N 1.290 120.736 119.800 -0.590 0.000 2.311 155 Q HA 0.166 4.505 4.340 -0.002 0.000 0.272 155 Q C -0.046 175.825 176.000 -0.215 0.000 1.012 155 Q CA -0.089 55.345 55.803 -0.615 0.000 0.891 155 Q CB 0.963 29.125 28.738 -0.961 0.000 1.201 155 Q HN 0.825 9.095 8.270 -0.000 0.000 0.391 156 G N 4.038 112.785 108.800 -0.088 0.000 2.569 156 G HA2 0.176 4.135 3.960 -0.002 0.000 0.249 156 G HA3 0.176 4.135 3.960 -0.002 0.000 0.249 156 G C -1.665 173.212 174.900 -0.038 0.000 1.216 156 G CA -1.091 43.986 45.100 -0.038 0.000 0.845 156 G HN 0.657 8.947 8.290 -0.000 0.000 0.568 157 P HA -0.088 4.332 4.420 -0.000 0.000 0.219 157 P C 0.947 178.242 177.300 -0.008 0.000 1.146 157 P CA 1.371 64.459 63.100 -0.020 0.000 0.808 157 P CB 0.383 32.075 31.700 -0.013 0.000 0.779 158 K N -0.770 119.630 120.400 0.001 0.000 2.447 158 K HA 0.110 4.429 4.320 -0.002 0.000 0.205 158 K C 0.500 177.115 176.600 0.025 0.000 1.059 158 K CA -0.183 56.111 56.287 0.012 0.000 1.065 158 K CB 0.693 33.200 32.500 0.011 0.000 0.885 158 K HN 0.175 8.425 8.250 -0.000 0.000 0.545 159 E N 2.937 123.152 120.200 0.025 0.000 2.257 159 E HA 0.097 4.446 4.350 -0.002 0.000 0.278 159 E C -2.493 174.154 176.600 0.079 0.000 1.049 159 E CA -2.168 54.260 56.400 0.047 0.000 0.876 159 E CB 0.662 30.390 29.700 0.045 0.000 1.035 159 E HN -0.152 8.208 8.360 -0.000 0.000 0.419 160 P HA -0.116 4.304 4.420 -0.000 0.000 0.261 160 P C -0.070 177.347 177.300 0.195 0.000 1.173 160 P CA 0.251 63.427 63.100 0.126 0.000 0.760 160 P CB 0.228 31.985 31.700 0.095 0.000 0.783 161 F N 5.210 125.214 119.950 0.090 0.000 2.120 161 F HA -0.257 4.271 4.527 0.000 0.000 0.300 161 F C 2.386 178.286 175.800 0.167 0.000 1.095 161 F CA 1.804 59.897 58.000 0.155 0.000 1.249 161 F CB -0.235 38.831 39.000 0.111 0.000 0.995 161 F HN 0.277 8.577 8.300 -0.000 0.000 0.480 162 R N 0.365 120.924 120.500 0.098 0.000 2.091 162 R HA -0.192 4.147 4.340 -0.002 0.000 0.238 162 R C 1.788 178.066 176.300 -0.036 0.000 1.136 162 R CA 2.208 58.299 56.100 -0.016 0.000 0.959 162 R CB -0.802 29.531 30.300 0.055 0.000 0.856 162 R HN 0.235 8.505 8.270 -0.000 0.000 0.437 163 D N -0.214 120.203 120.400 0.028 0.000 2.144 163 D HA -0.188 4.451 4.640 -0.002 0.000 0.199 163 D C 1.646 177.982 176.300 0.061 0.000 0.984 163 D CA 1.157 55.183 54.000 0.042 0.000 0.834 163 D CB -0.442 40.396 40.800 0.064 0.000 0.955 163 D HN 0.373 8.743 8.370 -0.000 0.000 0.465 164 Y N 1.786 122.036 120.300 -0.083 0.000 2.200 164 Y HA -0.176 4.374 4.550 0.000 0.000 0.290 164 Y C 2.120 177.953 175.900 -0.111 0.000 1.137 164 Y CA 0.865 58.912 58.100 -0.087 0.000 1.163 164 Y CB -0.526 37.874 38.460 -0.101 0.000 0.988 164 Y HN -0.216 8.064 8.280 -0.000 0.000 0.518 165 V N 1.173 120.791 119.914 -0.494 0.000 2.252 165 V HA -0.361 3.758 4.120 -0.002 0.000 0.249 165 V C 2.176 178.257 176.094 -0.022 0.000 1.056 165 V CA 2.351 64.420 62.300 -0.385 0.000 1.022 165 V CB -0.828 30.765 31.823 -0.383 0.000 0.641 165 V HN 0.380 8.570 8.190 -0.000 0.000 0.445 166 D N -0.274 120.115 120.400 -0.019 0.000 2.133 166 D HA -0.192 4.447 4.640 -0.002 0.000 0.192 166 D C 2.411 178.741 176.300 0.050 0.000 1.001 166 D CA 1.560 55.584 54.000 0.038 0.000 0.844 166 D CB -0.282 40.529 40.800 0.018 0.000 0.944 166 D HN 0.438 8.808 8.370 -0.000 0.000 0.447 167 R N -0.881 119.633 120.500 0.022 0.000 2.093 167 R HA -0.010 4.329 4.340 -0.002 0.000 0.224 167 R C 2.287 178.576 176.300 -0.018 0.000 1.101 167 R CA 0.315 56.428 56.100 0.021 0.000 0.979 167 R CB -0.377 29.957 30.300 0.057 0.000 0.877 167 R HN 0.185 8.455 8.270 -0.000 0.000 0.441 168 F N 0.474 120.262 119.950 -0.269 0.000 2.102 168 F HA -0.232 4.293 4.527 -0.004 0.000 0.298 168 F C 1.582 177.143 175.800 -0.397 0.000 1.105 168 F CA 1.560 59.309 58.000 -0.419 0.000 1.239 168 F CB -0.159 38.375 39.000 -0.777 0.000 0.991 168 F HN -0.076 8.224 8.300 -0.000 0.000 0.474 169 Y N 0.107 120.445 120.300 0.064 0.000 2.337 169 Y HA -0.082 4.468 4.550 0.001 0.000 0.293 169 Y C 2.453 178.325 175.900 -0.047 0.000 1.123 169 Y CA 1.360 59.470 58.100 0.017 0.000 1.201 169 Y CB -0.543 37.946 38.460 0.048 0.000 1.011 169 Y HN 0.014 8.294 8.280 -0.000 0.000 0.545 170 K N -0.007 120.438 120.400 0.074 0.000 2.057 170 K HA -0.168 4.152 4.320 -0.002 0.000 0.207 170 K C 1.737 178.312 176.600 -0.042 0.000 1.049 170 K CA 1.952 58.249 56.287 0.018 0.000 0.931 170 K CB -0.201 32.306 32.500 0.012 0.000 0.714 170 K HN 0.179 8.429 8.250 -0.000 0.000 0.440 171 T N 1.765 116.252 114.554 -0.110 0.000 2.777 171 T HA -0.059 4.290 4.350 -0.002 0.000 0.266 171 T C 1.778 176.373 174.700 -0.175 0.000 1.040 171 T CA 1.067 63.075 62.100 -0.154 0.000 1.141 171 T CB -0.081 68.657 68.868 -0.217 0.000 0.868 171 T HN 0.153 8.393 8.240 -0.000 0.000 0.444 172 L N 0.467 121.548 121.223 -0.236 0.000 2.046 172 L HA -0.116 4.224 4.340 -0.002 0.000 0.208 172 L C 2.972 179.804 176.870 -0.062 0.000 1.077 172 L CA 1.418 56.152 54.840 -0.177 0.000 0.747 172 L CB -0.468 41.477 42.059 -0.191 0.000 0.896 172 L HN 0.186 8.416 8.230 -0.000 0.000 0.432 173 R N -0.187 120.302 120.500 -0.019 0.000 2.083 173 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 173 R C 2.360 178.649 176.300 -0.017 0.000 1.137 173 R CA 1.511 57.612 56.100 0.003 0.000 0.951 173 R CB -0.516 29.796 30.300 0.020 0.000 0.851 173 R HN 0.364 8.634 8.270 -0.000 0.000 0.434 174 A N 1.243 124.043 122.820 -0.032 0.000 1.972 174 A HA -0.159 4.161 4.320 -0.002 0.000 0.219 174 A C 1.487 179.047 177.584 -0.039 0.000 1.169 174 A CA 1.249 53.267 52.037 -0.033 0.000 0.635 174 A CB -0.187 18.790 19.000 -0.038 0.000 0.810 174 A HN 0.346 8.496 8.150 -0.000 0.000 0.446 175 E N -0.672 119.496 120.200 -0.054 0.000 2.445 175 E HA 0.112 4.461 4.350 -0.002 0.000 0.189 175 E C -0.364 176.214 176.600 -0.037 0.000 1.069 175 E CA -0.117 56.252 56.400 -0.052 0.000 0.871 175 E CB -0.002 29.652 29.700 -0.076 0.000 0.991 175 E HN 0.571 8.931 8.360 -0.000 0.000 0.481 176 Q N -0.521 119.264 119.800 -0.025 0.000 2.434 176 Q HA -0.230 4.110 4.340 -0.002 0.000 0.299 176 Q C -0.458 175.538 176.000 -0.007 0.000 1.286 176 Q CA 0.545 56.341 55.803 -0.012 0.000 0.872 176 Q CB -1.673 27.058 28.738 -0.011 0.000 1.193 176 Q HN 0.417 8.687 8.270 -0.000 0.000 0.466 177 A N 0.696 123.512 122.820 -0.007 0.000 2.524 177 A HA 0.408 4.727 4.320 -0.002 0.000 0.250 177 A C 0.865 178.468 177.584 0.031 0.000 1.078 177 A CA 0.366 52.407 52.037 0.008 0.000 0.761 177 A CB 0.275 19.281 19.000 0.010 0.000 1.012 177 A HN 0.676 8.826 8.150 -0.000 0.000 0.500 178 S N 2.034 117.752 115.700 0.031 0.000 2.587 178 S HA 0.058 4.527 4.470 -0.002 0.000 0.260 178 S C 1.007 175.649 174.600 0.071 0.000 1.353 178 S CA 0.542 58.767 58.200 0.042 0.000 0.995 178 S CB 0.510 63.730 63.200 0.034 0.000 0.912 178 S HN 0.775 9.085 8.310 -0.000 0.000 0.568 179 Q N 0.433 120.275 119.800 0.071 0.000 2.084 179 Q HA -0.110 4.229 4.340 -0.002 0.000 0.202 179 Q C 2.134 178.209 176.000 0.125 0.000 0.978 179 Q CA 2.178 58.034 55.803 0.089 0.000 0.844 179 Q CB -0.447 28.330 28.738 0.065 0.000 0.898 179 Q HN 0.916 9.186 8.270 -0.000 0.000 0.426 180 E N -1.088 119.186 120.200 0.125 0.000 2.058 180 E HA -0.188 4.161 4.350 -0.002 0.000 0.194 180 E C 1.808 178.564 176.600 0.259 0.000 0.997 180 E CA 1.609 58.122 56.400 0.190 0.000 0.801 180 E CB 0.006 29.790 29.700 0.140 0.000 0.746 180 E HN 0.260 8.620 8.360 -0.000 0.000 0.450 181 V N 1.462 121.471 119.914 0.158 0.000 2.343 181 V HA -0.259 3.861 4.120 -0.002 0.000 0.247 181 V C 2.534 178.762 176.094 0.223 0.000 1.051 181 V CA 2.022 64.413 62.300 0.150 0.000 1.036 181 V CB -0.518 31.338 31.823 0.055 0.000 0.654 181 V HN 0.280 8.470 8.190 -0.000 0.000 0.451 182 K N 0.042 120.562 120.400 0.201 0.000 2.063 182 K HA -0.232 4.087 4.320 -0.002 0.000 0.208 182 K C 2.072 178.848 176.600 0.293 0.000 1.048 182 K CA 1.816 58.256 56.287 0.256 0.000 0.928 182 K CB -0.189 32.455 32.500 0.239 0.000 0.713 182 K HN 0.453 8.703 8.250 -0.000 0.000 0.442 183 N N 0.242 119.086 118.700 0.239 0.000 2.069 183 N HA -0.193 4.547 4.740 -0.002 0.000 0.191 183 N C 1.508 177.112 175.510 0.156 0.000 1.031 183 N CA 1.445 54.598 53.050 0.173 0.000 0.852 183 N CB -0.609 37.950 38.487 0.120 0.000 1.018 183 N HN 0.306 8.686 8.380 -0.000 0.000 0.423 184 W N 1.186 122.537 121.300 0.085 0.000 2.358 184 W HA 0.022 4.681 4.660 -0.003 0.000 0.303 184 W C 2.356 178.933 176.519 0.096 0.000 1.208 184 W CA 0.635 58.025 57.345 0.075 0.000 1.274 184 W CB -0.270 29.225 29.460 0.058 0.000 1.138 184 W HN 0.025 8.205 8.180 -0.000 0.000 0.515 185 M N -0.597 119.217 119.600 0.356 0.000 2.159 185 M HA -0.143 4.336 4.480 -0.002 0.000 0.263 185 M C 1.843 178.291 176.300 0.248 0.000 1.063 185 M CA 1.640 57.135 55.300 0.326 0.000 1.110 185 M CB -1.911 30.887 32.600 0.329 0.000 1.374 185 M HN -0.083 8.207 8.290 -0.000 0.000 0.411 186 T N 0.582 115.264 114.554 0.213 0.000 2.720 186 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 186 T C 1.623 176.348 174.700 0.043 0.000 1.037 186 T CA 1.226 63.398 62.100 0.121 0.000 1.144 186 T CB -0.089 68.891 68.868 0.187 0.000 0.864 186 T HN 0.300 8.540 8.240 -0.000 0.000 0.444 187 E N 0.437 120.665 120.200 0.046 0.000 2.435 187 E HA 0.029 4.378 4.350 -0.002 0.000 0.195 187 E C 2.112 178.731 176.600 0.032 0.000 1.029 187 E CA 0.892 57.291 56.400 -0.002 0.000 0.865 187 E CB 0.055 29.695 29.700 -0.100 0.000 0.833 187 E HN 0.776 9.136 8.360 -0.000 0.000 0.510 188 T N -2.604 112.004 114.554 0.090 0.000 3.426 188 T HA 0.055 4.405 4.350 -0.002 0.000 0.195 188 T C 1.690 176.465 174.700 0.124 0.000 0.963 188 T CA -0.268 61.903 62.100 0.119 0.000 1.154 188 T CB -0.563 68.418 68.868 0.189 0.000 1.377 188 T HN -0.009 8.231 8.240 -0.000 0.000 0.342 189 L N 1.398 122.734 121.223 0.188 0.000 2.083 189 L HA 0.226 4.565 4.340 -0.002 0.000 0.209 189 L C 2.431 179.400 176.870 0.166 0.000 1.083 189 L CA 1.354 56.336 54.840 0.235 0.000 0.752 189 L CB -1.073 41.203 42.059 0.362 0.000 0.899 189 L HN 0.426 8.656 8.230 -0.000 0.000 0.433 190 L N -1.424 119.719 121.223 -0.133 0.000 2.013 190 L HA -0.224 4.116 4.340 -0.002 0.000 0.212 190 L C 2.399 179.271 176.870 0.003 0.000 1.073 190 L CA 1.849 56.362 54.840 -0.545 0.000 0.753 190 L CB -0.610 40.991 42.059 -0.763 0.000 0.890 190 L HN 0.092 8.322 8.230 -0.000 0.000 0.432 191 V N -0.707 119.229 119.914 0.037 0.000 2.261 191 V HA -0.303 3.816 4.120 -0.002 0.000 0.246 191 V C 2.632 178.778 176.094 0.087 0.000 1.047 191 V CA 1.811 64.159 62.300 0.079 0.000 1.015 191 V CB -0.772 31.077 31.823 0.043 0.000 0.642 191 V HN 0.513 8.703 8.190 -0.000 0.000 0.446 192 Q N 0.227 120.081 119.800 0.089 0.000 2.181 192 Q HA -0.170 4.169 4.340 -0.002 0.000 0.205 192 Q C 1.591 177.642 176.000 0.085 0.000 0.980 192 Q CA 1.337 57.190 55.803 0.083 0.000 0.862 192 Q CB -0.462 28.334 28.738 0.096 0.000 0.905 192 Q HN 0.617 8.887 8.270 -0.000 0.000 0.429 193 N N -0.385 118.398 118.700 0.138 0.000 2.235 193 N HA 0.186 4.926 4.740 -0.002 0.000 0.209 193 N C -0.407 175.070 175.510 -0.056 0.000 1.122 193 N CA 0.127 53.245 53.050 0.113 0.000 0.845 193 N CB 0.421 39.070 38.487 0.270 0.000 1.004 193 N HN 0.104 8.484 8.380 -0.000 0.000 0.499 194 A N 1.104 123.907 122.820 -0.029 0.000 2.366 194 A HA 0.290 4.609 4.320 -0.002 0.000 0.249 194 A C 0.702 178.195 177.584 -0.152 0.000 1.084 194 A CA -0.576 51.359 52.037 -0.170 0.000 0.794 194 A CB 0.118 19.165 19.000 0.078 0.000 1.034 194 A HN 0.431 8.581 8.150 -0.000 0.000 0.491 195 N N 1.255 119.853 118.700 -0.170 0.000 2.371 195 N HA 0.175 4.914 4.740 -0.002 0.000 0.243 195 N C -2.380 173.095 175.510 -0.059 0.000 1.287 195 N CA -1.226 51.764 53.050 -0.100 0.000 0.911 195 N CB -0.323 38.113 38.487 -0.085 0.000 1.142 195 N HN 0.162 8.542 8.380 -0.000 0.000 0.451 196 P HA -0.119 4.301 4.420 -0.000 0.000 0.215 196 P C 0.436 177.716 177.300 -0.035 0.000 1.157 196 P CA 1.449 64.529 63.100 -0.032 0.000 0.874 196 P CB 0.116 31.801 31.700 -0.025 0.000 0.790 197 D N -1.441 118.937 120.400 -0.036 0.000 2.097 197 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 197 D C 2.110 178.374 176.300 -0.060 0.000 0.989 197 D CA 0.939 54.914 54.000 -0.041 0.000 0.827 197 D CB -1.240 39.538 40.800 -0.036 0.000 0.966 197 D HN 0.122 8.492 8.370 -0.000 0.000 0.456 198 c N 1.026 119.584 118.600 -0.070 0.000 2.446 198 c HA -0.061 4.508 4.570 -0.002 0.000 0.277 198 c C 2.533 176.564 174.090 -0.099 0.000 1.275 198 c CA 0.984 57.244 56.329 -0.115 0.000 1.727 198 c CB -0.861 41.578 42.510 -0.118 0.000 2.010 198 c HN 0.248 8.478 8.230 -0.000 0.000 0.486 199 K N -0.093 120.273 120.400 -0.055 0.000 2.044 199 K HA -0.182 4.137 4.320 -0.002 0.000 0.210 199 K C 1.984 178.561 176.600 -0.037 0.000 1.049 199 K CA 2.346 58.614 56.287 -0.031 0.000 0.927 199 K CB -0.422 32.067 32.500 -0.018 0.000 0.713 199 K HN 0.553 8.803 8.250 -0.000 0.000 0.443 200 T N 1.427 115.957 114.554 -0.040 0.000 2.652 200 T HA -0.152 4.197 4.350 -0.002 0.000 0.267 200 T C 1.821 176.493 174.700 -0.046 0.000 1.039 200 T CA 1.801 63.879 62.100 -0.036 0.000 1.153 200 T CB -0.193 68.656 68.868 -0.033 0.000 0.863 200 T HN 0.212 8.452 8.240 -0.000 0.000 0.428 201 I N 0.616 121.147 120.570 -0.066 0.000 2.226 201 I HA -0.129 4.040 4.170 -0.002 0.000 0.245 201 I C 2.257 178.326 176.117 -0.081 0.000 1.100 201 I CA 1.192 62.446 61.300 -0.077 0.000 1.374 201 I CB -0.388 37.549 38.000 -0.105 0.000 1.057 201 I HN 0.204 8.414 8.210 -0.000 0.000 0.413 202 L N 0.323 121.490 121.223 -0.094 0.000 2.141 202 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 202 L C 2.465 179.308 176.870 -0.045 0.000 1.094 202 L CA 1.361 56.153 54.840 -0.081 0.000 0.763 202 L CB -0.530 41.483 42.059 -0.077 0.000 0.908 202 L HN 0.186 8.416 8.230 -0.000 0.000 0.437 203 K N 0.226 120.606 120.400 -0.034 0.000 2.097 203 K HA -0.096 4.223 4.320 -0.002 0.000 0.205 203 K C 2.263 178.848 176.600 -0.025 0.000 1.050 203 K CA 1.260 57.534 56.287 -0.021 0.000 0.938 203 K CB -0.230 32.262 32.500 -0.014 0.000 0.718 203 K HN 0.257 8.507 8.250 -0.000 0.000 0.442 204 A N 1.152 123.954 122.820 -0.031 0.000 1.898 204 A HA -0.144 4.175 4.320 -0.002 0.000 0.216 204 A C 2.076 179.642 177.584 -0.031 0.000 1.181 204 A CA 1.099 53.118 52.037 -0.029 0.000 0.620 204 A CB -0.518 18.463 19.000 -0.031 0.000 0.819 204 A HN 0.202 8.352 8.150 -0.000 0.000 0.442 205 L N -1.163 120.037 121.223 -0.038 0.000 2.017 205 L HA 0.179 4.518 4.340 -0.002 0.000 0.208 205 L C 1.348 178.198 176.870 -0.033 0.000 1.073 205 L CA 2.008 56.825 54.840 -0.039 0.000 0.745 205 L CB -0.963 41.066 42.059 -0.049 0.000 0.894 205 L HN 0.934 9.164 8.230 -0.000 0.000 0.432 206 G N -1.917 106.864 108.800 -0.032 0.000 2.685 206 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.387 206 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.387 206 G C -2.583 172.297 174.900 -0.034 0.000 1.324 206 G CA -0.441 44.642 45.100 -0.029 0.000 0.878 206 G HN 0.330 8.620 8.290 -0.000 0.000 0.527 207 P HA 0.430 4.850 4.420 -0.000 0.000 0.271 207 P C 0.990 178.251 177.300 -0.064 0.000 1.216 207 P CA 1.625 64.690 63.100 -0.059 0.000 0.776 207 P CB 0.884 32.543 31.700 -0.068 0.000 0.881 208 G N 0.840 109.594 108.800 -0.077 0.000 2.175 208 G HA2 -0.112 3.847 3.960 -0.002 0.000 0.244 208 G HA3 -0.112 3.847 3.960 -0.002 0.000 0.244 208 G C 0.360 175.232 174.900 -0.047 0.000 0.982 208 G CA 0.022 45.081 45.100 -0.069 0.000 0.641 208 G HN 0.872 9.162 8.290 -0.000 0.000 0.527 209 A N 0.747 123.544 122.820 -0.038 0.000 2.425 209 A HA 0.692 5.011 4.320 -0.002 0.000 0.249 209 A C 1.068 178.641 177.584 -0.017 0.000 1.084 209 A CA 1.138 53.159 52.037 -0.026 0.000 0.781 209 A CB 0.203 19.189 19.000 -0.023 0.000 1.019 209 A HN 1.798 9.948 8.150 -0.000 0.000 0.490 210 T N 0.368 114.915 114.554 -0.012 0.000 2.849 210 T HA 0.292 4.641 4.350 -0.002 0.000 0.284 210 T C 1.102 175.813 174.700 0.017 0.000 1.004 210 T CA -0.247 61.850 62.100 -0.004 0.000 1.021 210 T CB 0.516 69.379 68.868 -0.008 0.000 1.013 210 T HN 0.670 8.910 8.240 -0.000 0.000 0.527 211 L N 0.459 121.696 121.223 0.024 0.000 2.127 211 L HA -0.046 4.293 4.340 -0.002 0.000 0.211 211 L C 2.532 179.445 176.870 0.072 0.000 1.089 211 L CA 1.879 56.753 54.840 0.057 0.000 0.757 211 L CB -1.143 40.916 42.059 -0.000 0.000 0.899 211 L HN 0.932 9.162 8.230 -0.000 0.000 0.434 212 E N -0.127 120.091 120.200 0.031 0.000 2.072 212 E HA -0.217 4.132 4.350 -0.002 0.000 0.190 212 E C 1.931 178.548 176.600 0.028 0.000 0.982 212 E CA 1.222 57.641 56.400 0.032 0.000 0.803 212 E CB 0.007 29.712 29.700 0.009 0.000 0.755 212 E HN 0.672 9.032 8.360 -0.000 0.000 0.453 213 E N 0.100 120.307 120.200 0.011 0.000 2.118 213 E HA -0.192 4.157 4.350 -0.002 0.000 0.195 213 E C 2.264 178.854 176.600 -0.017 0.000 0.992 213 E CA 1.496 57.893 56.400 -0.005 0.000 0.804 213 E CB -0.115 29.578 29.700 -0.013 0.000 0.741 213 E HN 0.322 8.682 8.360 -0.000 0.000 0.458 214 M N -0.223 119.380 119.600 0.005 0.000 2.099 214 M HA -0.149 4.330 4.480 -0.002 0.000 0.262 214 M C 2.399 178.634 176.300 -0.108 0.000 1.067 214 M CA 1.376 56.650 55.300 -0.043 0.000 1.124 214 M CB -0.210 32.436 32.600 0.077 0.000 1.353 214 M HN 0.163 8.453 8.290 -0.000 0.000 0.410 215 M N -0.595 119.077 119.600 0.119 0.000 2.080 215 M HA -0.192 4.287 4.480 -0.002 0.000 0.260 215 M C 2.163 178.489 176.300 0.043 0.000 1.068 215 M CA 1.776 57.196 55.300 0.200 0.000 1.109 215 M CB -0.879 31.869 32.600 0.246 0.000 1.342 215 M HN 0.289 8.579 8.290 -0.000 0.000 0.405 216 T N 0.927 115.488 114.554 0.012 0.000 2.652 216 T HA -0.165 4.184 4.350 -0.002 0.000 0.267 216 T C 1.864 176.534 174.700 -0.050 0.000 1.039 216 T CA 1.753 63.847 62.100 -0.010 0.000 1.153 216 T CB -0.423 68.439 68.868 -0.010 0.000 0.863 216 T HN 0.529 8.769 8.240 -0.000 0.000 0.428 217 A N 0.189 122.955 122.820 -0.091 0.000 1.940 217 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 217 A C 2.430 179.913 177.584 -0.167 0.000 1.176 217 A CA 1.525 53.489 52.037 -0.122 0.000 0.631 217 A CB -0.983 17.933 19.000 -0.140 0.000 0.814 217 A HN 0.644 8.794 8.150 -0.000 0.000 0.446 218 c N -0.535 117.903 118.600 -0.271 0.000 2.791 218 c HA 0.243 4.812 4.570 -0.002 0.000 0.270 218 c C 1.310 175.339 174.090 -0.102 0.000 1.257 218 c CA -0.603 55.550 56.329 -0.295 0.000 1.699 218 c CB -1.656 40.427 42.510 -0.712 0.000 1.904 218 c HN 0.660 8.890 8.230 -0.000 0.000 0.603 219 Q N 0.000 119.775 119.800 -0.042 0.000 0.000 219 Q HA 0.000 4.339 4.340 -0.002 0.000 0.000 219 Q CA 0.000 55.811 55.803 0.013 0.000 0.000 219 Q CB 0.000 28.752 28.738 0.023 0.000 0.000 219 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000