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 2kqw_1_A DATA FIRST_RESID 132 DATA SEQUENCE TSEEHFVETV SLAGSYRDWS YSGQRTELGV EFLKRGDKIV YHTLESPVEF DATA SEQUENCE HLDGEVLSLD KLKSLLS 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 132 T HA 0.000 4.382 4.350 0.054 0.000 0.228 132 T C 0.000 174.765 174.700 0.108 0.000 1.109 132 T CA 0.000 62.133 62.100 0.055 0.000 1.349 132 T CB 0.000 68.883 68.868 0.026 0.000 0.612 133 S N 2.420 118.184 115.700 0.106 0.000 2.440 133 S HA -0.359 4.225 4.470 0.191 0.000 0.238 133 S C 1.845 176.607 174.600 0.271 0.000 1.010 133 S CA 2.619 60.920 58.200 0.168 0.000 0.972 133 S CB -0.615 62.643 63.200 0.097 0.000 0.774 133 S HN 0.304 8.657 8.310 0.072 0.000 0.501 134 E N 1.482 121.836 120.200 0.258 0.000 2.007 134 E HA -0.339 4.381 4.350 0.617 0.000 0.194 134 E C 2.101 178.903 176.600 0.336 0.000 0.999 134 E CA 3.622 60.266 56.400 0.406 0.000 0.811 134 E CB -0.799 29.030 29.700 0.216 0.000 0.762 134 E HN 0.144 8.587 8.360 0.180 0.026 0.450 135 E N -0.186 120.115 120.200 0.168 0.000 2.077 135 E HA -0.336 4.030 4.350 0.028 0.000 0.193 135 E C 1.679 178.350 176.600 0.119 0.000 0.989 135 E CA 2.995 59.449 56.400 0.090 0.000 0.800 135 E CB -0.535 29.200 29.700 0.058 0.000 0.746 135 E HN 0.152 8.591 8.360 0.131 0.000 0.452 136 H N 0.274 119.400 119.070 0.093 0.000 2.353 136 H HA -0.262 4.333 4.556 0.065 0.000 0.300 136 H C 1.934 177.354 175.328 0.153 0.000 1.090 136 H CA 3.579 59.688 56.048 0.101 0.000 1.327 136 H CB 0.008 29.831 29.762 0.101 0.000 1.383 136 H HN -0.094 8.362 8.280 0.292 0.000 0.508 137 F N 0.521 120.469 119.950 -0.003 0.000 2.134 137 F HA -0.224 4.225 4.527 -0.130 0.000 0.299 137 F C 1.559 177.338 175.800 -0.035 0.000 1.097 137 F CA 2.017 59.987 58.000 -0.051 0.000 1.264 137 F CB -0.229 38.773 39.000 0.004 0.000 1.001 137 F HN -0.412 8.036 8.300 0.408 0.097 0.479 138 V N -0.988 118.800 119.914 -0.209 0.000 2.282 138 V HA -0.713 3.018 4.120 -0.648 0.000 0.249 138 V C 1.608 177.567 176.094 -0.225 0.000 1.057 138 V CA 4.815 66.825 62.300 -0.484 0.000 1.032 138 V CB -0.328 31.103 31.823 -0.653 0.000 0.645 138 V HN 0.062 8.268 8.190 0.027 0.000 0.447 139 E N -0.774 119.325 120.200 -0.168 0.000 2.106 139 E HA -0.247 4.045 4.350 -0.095 0.000 0.192 139 E C 2.418 178.921 176.600 -0.162 0.000 0.984 139 E CA 2.977 59.300 56.400 -0.129 0.000 0.806 139 E CB -0.202 29.446 29.700 -0.087 0.000 0.750 139 E HN -0.257 8.013 8.360 -0.139 0.007 0.458 140 T N 1.065 115.487 114.554 -0.220 0.000 2.833 140 T HA -0.267 3.993 4.350 -0.150 0.000 0.269 140 T C 1.936 176.555 174.700 -0.135 0.000 1.054 140 T CA 4.765 66.761 62.100 -0.173 0.000 1.135 140 T CB -0.395 68.389 68.868 -0.139 0.000 0.869 140 T HN -0.239 7.718 8.240 -0.263 0.125 0.466 141 V N 1.084 120.890 119.914 -0.180 0.000 2.825 141 V HA -0.065 3.989 4.120 -0.109 0.000 0.246 141 V C 1.361 177.305 176.094 -0.249 0.000 1.068 141 V CA 1.963 64.163 62.300 -0.166 0.000 1.088 141 V CB -0.234 31.425 31.823 -0.274 0.000 0.733 141 V HN -0.679 7.356 8.190 -0.222 0.022 0.468 142 S N 1.760 117.306 115.700 -0.256 0.000 2.399 142 S HA -0.346 3.285 4.470 -1.399 0.000 0.231 142 S C 2.101 176.439 174.600 -0.437 0.000 1.022 142 S CA 3.274 61.124 58.200 -0.583 0.000 0.983 142 S CB -0.012 63.040 63.200 -0.247 0.000 0.803 142 S HN -0.014 8.228 8.310 -0.113 0.000 0.480 143 L N 0.577 121.657 121.223 -0.238 0.000 1.955 143 L HA -0.286 3.969 4.340 -0.143 0.000 0.213 143 L C 1.620 178.395 176.870 -0.159 0.000 1.072 143 L CA 2.504 57.247 54.840 -0.161 0.000 0.755 143 L CB -0.512 41.484 42.059 -0.105 0.000 0.888 143 L HN -0.438 7.675 8.230 -0.194 0.001 0.432 144 A N -4.514 118.222 122.820 -0.141 0.000 2.067 144 A HA -0.126 4.152 4.320 -0.070 0.000 0.219 144 A C 1.067 178.592 177.584 -0.098 0.000 1.158 144 A CA 0.931 52.913 52.037 -0.092 0.000 0.661 144 A CB 0.539 19.509 19.000 -0.051 0.000 0.801 144 A HN -0.680 7.324 8.150 -0.142 0.061 0.452 145 G N -3.023 105.673 108.800 -0.173 0.000 2.184 145 G HA2 -0.450 3.370 3.960 -0.233 0.000 0.264 145 G HA3 -0.450 3.468 3.960 -0.070 0.000 0.264 145 G C -1.202 173.703 174.900 0.008 0.000 0.975 145 G CA 0.423 45.451 45.100 -0.119 0.000 0.642 145 G HN 0.472 8.562 8.290 -0.276 0.034 0.536 146 S N -3.238 112.467 115.700 0.009 0.000 2.636 146 S HA 0.304 4.882 4.470 0.099 -0.049 0.266 146 S C -2.487 172.191 174.600 0.129 0.000 1.147 146 S CA -0.628 57.618 58.200 0.077 0.000 0.815 146 S CB 2.576 65.820 63.200 0.073 0.000 1.119 146 S HN -0.994 7.228 8.310 -0.027 0.071 0.470 147 Y N 0.345 120.652 120.300 0.011 0.000 2.773 147 Y HA 0.243 4.799 4.550 0.010 0.000 0.323 147 Y C 0.723 176.711 175.900 0.145 0.000 1.183 147 Y CA -1.453 56.673 58.100 0.043 0.000 1.144 147 Y CB 3.348 41.788 38.460 -0.033 0.000 1.340 147 Y HN 0.629 9.069 8.280 0.267 0.000 0.531 148 R N 0.987 121.473 120.500 -0.024 0.000 2.140 148 R HA -0.331 3.934 4.340 -0.125 0.000 0.250 148 R C -0.169 176.184 176.300 0.089 0.000 1.150 148 R CA 3.413 59.496 56.100 -0.028 0.000 0.966 148 R CB -0.126 30.149 30.300 -0.041 0.000 0.869 148 R HN 0.584 8.433 8.270 -0.702 0.000 0.445 149 D N -5.695 114.830 120.400 0.208 0.000 2.562 149 D HA 0.166 4.798 4.640 -0.013 0.000 0.246 149 D C -2.038 174.198 176.300 -0.106 0.000 1.347 149 D CA -0.188 53.809 54.000 -0.004 0.000 0.800 149 D CB 1.489 42.224 40.800 -0.109 0.000 1.111 149 D HN 0.071 8.758 8.370 0.527 0.000 0.508 150 W N -1.372 119.949 121.300 0.035 0.000 2.529 150 W HA 0.372 5.196 4.660 -0.016 -0.175 0.321 150 W C -0.768 175.739 176.519 -0.019 0.000 1.047 150 W CA -1.862 55.483 57.345 0.000 0.000 1.216 150 W CB 1.445 30.898 29.460 -0.012 0.000 1.357 150 W HN -0.499 7.826 8.180 0.463 0.133 0.489 151 S N 1.510 117.291 115.700 0.137 0.000 2.584 151 S HA 0.151 4.677 4.470 0.094 0.000 0.273 151 S C -1.065 173.584 174.600 0.082 0.000 1.311 151 S CA -0.292 57.961 58.200 0.088 0.000 1.034 151 S CB 1.435 64.655 63.200 0.034 0.000 0.939 151 S HN 0.443 8.806 8.310 0.089 0.000 0.513 152 Y N 6.068 126.332 120.300 -0.061 0.000 2.316 152 Y HA 0.346 5.021 4.550 -0.146 -0.212 0.324 152 Y C -0.572 175.306 175.900 -0.037 0.000 1.267 152 Y CA 1.257 59.303 58.100 -0.089 0.000 1.311 152 Y CB 1.779 40.186 38.460 -0.089 0.000 1.267 152 Y HN -0.085 8.306 8.280 0.186 0.000 0.516 153 S N 2.559 118.133 115.700 -0.211 0.000 2.882 153 S HA 0.110 4.607 4.470 0.045 0.000 0.258 153 S C -0.090 174.455 174.600 -0.092 0.000 1.081 153 S CA 0.271 58.417 58.200 -0.090 0.000 0.886 153 S CB 2.660 65.777 63.200 -0.137 0.000 0.855 153 S HN 0.351 8.201 8.310 -0.768 0.000 0.467 154 G N 2.295 110.802 108.800 -0.488 0.000 2.338 154 G HA2 -0.305 3.493 3.960 -0.272 0.000 0.296 154 G HA3 -0.305 3.766 3.960 0.184 0.000 0.296 154 G C -0.861 173.999 174.900 -0.067 0.000 1.040 154 G CA 0.632 45.634 45.100 -0.163 0.000 1.004 154 G HN 0.114 7.774 8.290 -1.050 0.000 0.509 155 Q N -1.040 118.685 119.800 -0.125 0.000 2.325 155 Q HA -0.194 4.132 4.340 -0.024 0.000 0.256 155 Q C -0.372 175.605 176.000 -0.039 0.000 1.142 155 Q CA -0.774 54.993 55.803 -0.060 0.000 0.902 155 Q CB 0.253 28.951 28.738 -0.066 0.000 1.350 155 Q HN -0.054 8.083 8.270 -0.223 0.000 0.449 156 R N 7.918 128.411 120.500 -0.012 0.000 2.351 156 R HA 0.032 4.493 4.340 -0.031 -0.140 0.321 156 R C 0.009 176.319 176.300 0.017 0.000 1.182 156 R CA -0.503 55.592 56.100 -0.009 0.000 1.011 156 R CB -1.224 29.073 30.300 -0.004 0.000 1.048 156 R HN 0.288 8.558 8.270 -0.001 0.000 0.490 157 T N 3.149 117.732 114.554 0.048 0.000 2.897 157 T HA 0.329 4.712 4.350 0.054 0.000 0.278 157 T C 1.226 175.946 174.700 0.035 0.000 0.981 157 T CA -2.225 59.918 62.100 0.071 0.000 0.973 157 T CB 1.932 70.899 68.868 0.166 0.000 1.092 157 T HN -0.206 7.974 8.240 0.055 0.093 0.543 158 E N 0.742 120.955 120.200 0.022 0.000 2.267 158 E HA -0.195 4.156 4.350 0.001 0.000 0.197 158 E C 0.405 177.000 176.600 -0.009 0.000 0.998 158 E CA 2.306 58.708 56.400 0.003 0.000 0.830 158 E CB -0.754 28.946 29.700 -0.000 0.000 0.751 158 E HN 0.561 8.938 8.360 0.029 0.000 0.491 159 L N -2.119 119.094 121.223 -0.015 0.000 2.093 159 L HA -0.218 4.100 4.340 -0.037 0.000 0.208 159 L C 0.485 177.336 176.870 -0.032 0.000 1.085 159 L CA 0.794 55.609 54.840 -0.041 0.000 0.755 159 L CB 0.506 42.491 42.059 -0.123 0.000 0.904 159 L HN -0.553 7.642 8.230 -0.001 0.035 0.435 160 G N -4.895 103.895 108.800 -0.016 0.000 1.876 160 G HA2 -0.022 3.892 3.960 -0.076 0.000 0.059 160 G HA3 -0.022 3.882 3.960 -0.093 0.000 0.059 160 G C -2.467 172.394 174.900 -0.065 0.000 0.755 160 G CA -0.212 44.849 45.100 -0.064 0.000 1.092 160 G HN -0.709 7.474 8.290 0.015 0.115 0.322 161 V N 1.845 121.710 119.914 -0.083 0.000 3.000 161 V HA 0.484 4.778 4.120 -0.036 -0.196 0.300 161 V C -2.425 173.630 176.094 -0.065 0.000 1.251 161 V CA -2.298 59.921 62.300 -0.134 0.000 0.972 161 V CB 2.997 34.617 31.823 -0.339 0.000 1.065 161 V HN -0.144 7.995 8.190 -0.084 0.000 0.431 162 E N 5.978 126.026 120.200 -0.255 0.000 2.437 162 E HA -0.185 3.306 4.350 -1.430 0.000 0.263 162 E C -1.370 175.118 176.600 -0.186 0.000 1.030 162 E CA 2.412 58.434 56.400 -0.630 0.000 0.934 162 E CB 0.825 30.197 29.700 -0.547 0.000 0.943 162 E HN 0.246 8.393 8.360 -0.177 0.106 0.444 163 F N 2.797 122.549 119.950 -0.331 0.000 2.432 163 F HA 0.193 4.504 4.527 -0.359 0.000 0.247 163 F C -1.636 174.009 175.800 -0.258 0.000 0.972 163 F CA 0.778 58.624 58.000 -0.257 0.000 1.083 163 F CB 3.026 41.945 39.000 -0.135 0.000 1.285 163 F HN 0.476 8.521 8.300 -0.291 0.080 0.693 164 L N -2.144 118.753 121.223 -0.544 0.000 2.329 164 L HA 0.709 5.080 4.340 -0.267 -0.191 0.279 164 L C -1.223 175.737 176.870 0.151 0.000 1.014 164 L CA -1.196 53.461 54.840 -0.305 0.000 0.814 164 L CB 1.845 43.575 42.059 -0.549 0.000 1.257 164 L HN -0.329 7.704 8.230 -0.329 0.000 0.424 165 K N 2.584 123.133 120.400 0.248 0.000 2.376 165 K HA 0.644 5.225 4.320 0.208 -0.137 0.257 165 K C -1.615 174.993 176.600 0.013 0.000 0.939 165 K CA -1.001 55.386 56.287 0.166 0.000 0.809 165 K CB 2.480 34.982 32.500 0.003 0.000 1.121 165 K HN 0.854 9.199 8.250 0.157 0.000 0.425 166 R N 5.101 125.412 120.500 -0.316 0.000 2.518 166 R HA 0.289 4.348 4.340 -0.468 0.000 0.287 166 R C -1.024 174.989 176.300 -0.479 0.000 1.135 166 R CA -0.192 55.478 56.100 -0.717 0.000 0.967 166 R CB 2.572 31.737 30.300 -1.892 0.000 1.212 166 R HN 0.513 8.698 8.270 -0.142 0.000 0.422 167 G N 7.434 116.063 108.800 -0.285 0.000 2.547 167 G HA2 -0.408 3.470 3.960 -0.136 0.000 0.271 167 G HA3 -0.408 3.440 3.960 -0.186 0.000 0.271 167 G C -0.516 174.326 174.900 -0.097 0.000 1.209 167 G CA 1.152 46.148 45.100 -0.174 0.000 0.959 167 G HN 0.654 8.793 8.290 -0.251 0.000 0.563 168 D N 3.730 124.098 120.400 -0.054 0.000 2.363 168 D HA -0.006 4.635 4.640 0.002 0.000 0.226 168 D C -0.766 175.559 176.300 0.041 0.000 1.020 168 D CA 0.693 54.693 54.000 -0.001 0.000 0.892 168 D CB -0.046 40.760 40.800 0.009 0.000 0.900 168 D HN 0.260 8.593 8.370 -0.062 0.000 0.531 169 K N -0.883 119.542 120.400 0.043 0.000 2.221 169 K HA 0.359 4.783 4.320 0.174 0.000 0.258 169 K C -2.177 174.576 176.600 0.254 0.000 0.944 169 K CA -1.310 55.078 56.287 0.167 0.000 0.823 169 K CB 2.470 35.111 32.500 0.235 0.000 1.113 169 K HN -0.542 7.615 8.250 -0.041 0.068 0.431 170 I N 4.057 124.796 120.570 0.282 0.000 2.531 170 I HA 0.480 4.981 4.170 0.248 -0.183 0.283 170 I C -1.129 175.148 176.117 0.266 0.000 1.083 170 I CA -0.655 60.785 61.300 0.234 0.000 1.071 170 I CB 2.125 40.215 38.000 0.150 0.000 1.210 170 I HN 0.666 9.035 8.210 0.265 0.000 0.450 171 V N 6.895 126.921 119.914 0.187 0.000 2.811 171 V HA 0.155 4.599 4.120 0.271 -0.162 0.302 171 V C -0.357 175.841 176.094 0.173 0.000 1.063 171 V CA -0.429 61.983 62.300 0.186 0.000 1.088 171 V CB 0.296 32.127 31.823 0.013 0.000 0.982 171 V HN 0.773 9.065 8.190 0.171 0.000 0.485 172 Y N 2.769 123.198 120.300 0.216 0.000 2.630 172 Y HA 0.328 5.194 4.550 0.245 -0.169 0.337 172 Y C -1.089 174.959 175.900 0.247 0.000 1.051 172 Y CA -1.224 56.986 58.100 0.183 0.000 1.121 172 Y CB 4.702 43.162 38.460 -0.000 0.000 1.299 172 Y HN -0.204 8.355 8.280 0.465 0.000 0.498 173 H N -4.559 114.568 119.070 0.095 0.000 2.851 173 H HA 1.097 5.810 4.556 -0.155 -0.250 0.372 173 H C -0.206 175.044 175.328 -0.130 0.000 1.158 173 H CA -2.866 53.118 56.048 -0.106 0.000 1.159 173 H CB 3.551 33.144 29.762 -0.282 0.000 1.757 173 H HN 0.751 9.212 8.280 0.301 0.000 0.546 174 T N -1.417 113.037 114.554 -0.167 0.000 2.833 174 T HA 0.200 4.448 4.350 -0.170 0.000 0.292 174 T C -0.049 174.553 174.700 -0.163 0.000 1.031 174 T CA -1.516 60.482 62.100 -0.170 0.000 0.937 174 T CB 1.318 70.112 68.868 -0.123 0.000 1.256 174 T HN -0.271 7.864 8.240 -0.175 0.000 0.551 175 L N -2.725 118.429 121.223 -0.114 0.000 2.642 175 L HA 0.201 4.484 4.340 -0.094 0.000 0.233 175 L C -0.450 176.386 176.870 -0.057 0.000 1.077 175 L CA 0.840 55.628 54.840 -0.087 0.000 0.879 175 L CB 1.079 43.095 42.059 -0.073 0.000 1.151 175 L HN 0.266 8.441 8.230 -0.091 0.000 0.495 176 E N -2.483 117.685 120.200 -0.053 0.000 2.266 176 E HA 0.146 4.473 4.350 -0.038 0.000 0.268 176 E C -1.267 175.304 176.600 -0.048 0.000 0.879 176 E CA -0.598 55.777 56.400 -0.041 0.000 0.762 176 E CB 3.284 32.967 29.700 -0.029 0.000 1.199 176 E HN -0.592 7.732 8.360 -0.059 0.000 0.422 177 S N 0.878 116.549 115.700 -0.048 0.000 3.070 177 S HA -0.100 4.343 4.470 -0.046 0.000 0.092 177 S C -1.514 173.051 174.600 -0.059 0.000 0.661 177 S CA 1.085 59.249 58.200 -0.060 0.000 1.475 177 S CB -1.156 61.987 63.200 -0.095 0.000 0.895 177 S HN 0.268 8.553 8.310 -0.042 0.000 0.321 178 P HA -0.015 4.326 4.420 -0.046 0.051 0.216 178 P C -1.110 176.135 177.300 -0.091 0.000 1.153 178 P CA 1.214 64.279 63.100 -0.057 0.000 0.848 178 P CB 0.374 32.053 31.700 -0.035 0.000 0.787 179 V N -6.683 113.141 119.914 -0.150 0.000 2.876 179 V HA 0.501 4.506 4.120 -0.191 0.000 0.312 179 V C -1.801 174.025 176.094 -0.446 0.000 1.085 179 V CA -2.562 59.587 62.300 -0.251 0.000 0.945 179 V CB 4.051 35.740 31.823 -0.224 0.000 1.017 179 V HN -0.794 7.305 8.190 -0.152 0.000 0.428 180 E N 1.243 121.146 120.200 -0.495 0.000 2.410 180 E HA 0.345 4.185 4.350 -0.849 0.000 0.269 180 E C -1.865 174.399 176.600 -0.561 0.000 0.937 180 E CA -1.857 54.206 56.400 -0.563 0.000 0.793 180 E CB 4.317 33.954 29.700 -0.104 0.000 1.314 180 E HN -0.347 7.797 8.360 -0.361 0.000 0.447 181 F N -1.191 118.860 119.950 0.167 0.000 2.500 181 F HA 0.589 5.362 4.527 0.099 -0.187 0.349 181 F C -0.654 175.329 175.800 0.305 0.000 1.127 181 F CA -2.200 55.898 58.000 0.163 0.000 0.998 181 F CB 1.122 40.198 39.000 0.128 0.000 1.237 181 F HN 0.271 8.585 8.300 0.023 0.000 0.439 182 H N 2.584 121.818 119.070 0.273 0.000 2.502 182 H HA 0.643 5.450 4.556 0.146 -0.163 0.338 182 H C -1.502 173.961 175.328 0.226 0.000 1.155 182 H CA -2.013 54.146 56.048 0.185 0.000 1.237 182 H CB 2.769 32.590 29.762 0.098 0.000 1.534 182 H HN 0.490 8.903 8.280 0.222 0.000 0.523 183 L N 0.480 121.879 121.223 0.293 0.000 2.482 183 L HA 0.351 4.868 4.340 0.295 0.000 0.269 183 L C -1.022 175.954 176.870 0.176 0.000 0.967 183 L CA -0.509 54.476 54.840 0.241 0.000 0.851 183 L CB 3.096 45.270 42.059 0.192 0.000 1.242 183 L HN 0.539 8.812 8.230 0.243 0.103 0.404 184 D N 7.163 127.662 120.400 0.164 0.000 3.006 184 D HA -0.428 4.270 4.640 0.098 0.000 0.208 184 D C -0.224 176.114 176.300 0.063 0.000 1.116 184 D CA 2.154 56.217 54.000 0.105 0.000 0.998 184 D CB -0.220 40.637 40.800 0.095 0.000 1.124 184 D HN 1.218 9.713 8.370 0.209 0.000 0.413 185 G N -5.185 103.654 108.800 0.065 0.000 2.336 185 G HA2 -0.389 3.562 3.960 -0.015 0.000 0.194 185 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.194 185 G C -0.633 174.259 174.900 -0.012 0.000 0.999 185 G CA -0.192 44.913 45.100 0.008 0.000 0.669 185 G HN 0.055 8.285 8.290 0.113 0.128 0.482 186 E N 2.970 123.191 120.200 0.035 0.000 2.223 186 E HA 0.045 4.393 4.350 -0.003 0.000 0.282 186 E C -1.131 175.503 176.600 0.056 0.000 1.046 186 E CA -0.315 56.103 56.400 0.030 0.000 0.857 186 E CB 0.916 30.646 29.700 0.049 0.000 1.055 186 E HN -0.121 8.130 8.360 0.068 0.150 0.409 187 V N 5.127 125.046 119.914 0.008 0.000 2.481 187 V HA 0.460 4.849 4.120 0.158 -0.174 0.286 187 V C -0.291 175.860 176.094 0.094 0.000 1.042 187 V CA -0.251 62.078 62.300 0.048 0.000 0.928 187 V CB 0.962 32.723 31.823 -0.104 0.000 0.986 187 V HN 0.384 8.560 8.190 -0.024 0.000 0.462 188 L N 5.446 126.774 121.223 0.175 0.000 2.491 188 L HA 0.498 4.905 4.340 0.110 0.000 0.254 188 L C -1.590 175.429 176.870 0.248 0.000 1.048 188 L CA -1.200 53.738 54.840 0.164 0.000 0.855 188 L CB 4.613 46.755 42.059 0.140 0.000 1.466 188 L HN 0.754 9.142 8.230 0.263 0.000 0.409 189 S N -1.099 114.711 115.700 0.183 0.000 2.672 189 S HA 0.194 4.838 4.470 0.290 0.000 0.276 189 S C 0.984 175.698 174.600 0.190 0.000 1.207 189 S CA -1.157 57.170 58.200 0.212 0.000 1.002 189 S CB 1.280 64.544 63.200 0.108 0.000 0.998 189 S HN -0.062 8.318 8.310 0.117 0.000 0.542 190 L N 2.274 123.629 121.223 0.219 0.000 2.043 190 L HA -0.375 3.810 4.340 -0.259 0.000 0.212 190 L C 0.827 177.597 176.870 -0.166 0.000 1.075 190 L CA 3.494 58.325 54.840 -0.016 0.000 0.752 190 L CB -0.038 42.078 42.059 0.095 0.000 0.891 190 L HN 0.475 8.891 8.230 0.310 0.000 0.432 191 D N -3.219 117.136 120.400 -0.076 0.000 2.104 191 D HA -0.393 4.177 4.640 -0.118 0.000 0.194 191 D C 1.763 178.005 176.300 -0.097 0.000 0.994 191 D CA 3.571 57.518 54.000 -0.088 0.000 0.830 191 D CB -0.306 40.473 40.800 -0.036 0.000 0.959 191 D HN 0.077 8.431 8.370 -0.009 0.011 0.452 192 K N -1.418 118.945 120.400 -0.061 0.000 2.062 192 K HA -0.215 4.079 4.320 -0.042 0.000 0.205 192 K C 2.057 178.597 176.600 -0.099 0.000 1.051 192 K CA 2.451 58.708 56.287 -0.050 0.000 0.941 192 K CB -0.034 32.463 32.500 -0.004 0.000 0.719 192 K HN -0.795 7.437 8.250 -0.030 0.000 0.440 193 L N -0.211 120.915 121.223 -0.162 0.000 2.012 193 L HA -0.394 3.831 4.340 -0.193 0.000 0.210 193 L C 1.525 178.204 176.870 -0.318 0.000 1.073 193 L CA 3.120 57.800 54.840 -0.267 0.000 0.748 193 L CB -0.227 41.549 42.059 -0.473 0.000 0.891 193 L HN -0.007 8.072 8.230 -0.137 0.069 0.431 194 K N -3.060 117.118 120.400 -0.371 0.000 2.211 194 K HA -0.414 3.655 4.320 -0.418 0.000 0.204 194 K C 2.228 178.742 176.600 -0.143 0.000 1.047 194 K CA 3.077 59.160 56.287 -0.339 0.000 0.935 194 K CB -0.479 31.801 32.500 -0.367 0.000 0.728 194 K HN 0.183 8.200 8.250 -0.388 0.000 0.452 195 S N -1.304 114.333 115.700 -0.105 0.000 2.335 195 S HA -0.192 4.272 4.470 -0.011 0.000 0.217 195 S C 1.748 176.350 174.600 0.003 0.000 1.032 195 S CA 3.085 61.266 58.200 -0.032 0.000 0.985 195 S CB 0.240 63.426 63.200 -0.024 0.000 0.896 195 S HN -0.549 7.509 8.310 -0.129 0.174 0.445 196 L N -1.061 120.148 121.223 -0.023 0.000 2.362 196 L HA -0.137 4.263 4.340 0.100 0.000 0.219 196 L C 0.954 177.872 176.870 0.081 0.000 1.134 196 L CA 2.948 57.812 54.840 0.041 0.000 0.807 196 L CB -0.439 41.632 42.059 0.019 0.000 0.927 196 L HN -0.519 7.673 8.230 -0.064 0.000 0.447 197 L N -4.605 116.565 121.223 -0.089 0.000 2.416 197 L HA -0.017 4.152 4.340 -0.285 0.000 0.216 197 L C 0.692 177.763 176.870 0.335 0.000 1.098 197 L CA 0.257 55.015 54.840 -0.136 0.000 0.840 197 L CB -0.150 41.596 42.059 -0.521 0.000 0.981 197 L HN -0.544 7.556 8.230 -0.130 0.052 0.462 198 S N 0.000 115.845 115.700 0.241 0.000 2.498 198 S HA 0.000 4.624 4.470 0.256 0.000 0.327 198 S CA 0.000 58.331 58.200 0.218 0.000 1.107 198 S CB 0.000 63.271 63.200 0.119 0.000 0.593 198 S HN 0.000 8.278 8.310 0.140 0.116 0.517