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 1iie_14_C DATA FIRST_RESID 118 DATA SEQUENCE YGNMTEDHVM HLLQNADPLK VYPPLKGSFP ENLRHLKNTM ETIDWKVFES DATA SEQUENCE WMHHWLLFEM SRHSLEQKPT DAPPK 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 118 Y HA 0.000 4.552 4.550 0.004 0.000 0.000 118 Y C 0.000 175.869 175.900 -0.052 0.000 0.000 118 Y CA 0.000 58.078 58.100 -0.036 0.000 0.000 118 Y CB 0.000 38.414 38.460 -0.077 0.000 0.000 119 G N 3.703 112.549 108.800 0.076 0.000 2.617 119 G HA2 0.064 4.248 3.960 0.053 0.000 0.305 119 G HA3 0.064 4.038 3.960 0.023 0.000 0.305 119 G C -3.087 171.824 174.900 0.018 0.000 1.436 119 G CA 0.078 45.203 45.100 0.042 0.000 1.036 119 G HN -0.202 8.104 8.290 0.026 0.000 0.589 120 N N 1.435 120.147 118.700 0.019 0.000 3.204 120 N HA 0.276 5.015 4.740 -0.002 0.000 0.285 120 N C 0.884 176.396 175.510 0.003 0.000 1.536 120 N CA -1.064 51.989 53.050 0.007 0.000 0.832 120 N CB 2.613 41.108 38.487 0.013 0.000 1.645 120 N HN 0.206 8.887 8.380 0.025 -0.286 0.586 121 M N 0.787 120.386 119.600 -0.003 0.000 2.374 121 M HA -0.148 4.334 4.480 0.003 0.000 0.264 121 M C 0.674 176.986 176.300 0.020 0.000 1.067 121 M CA 2.945 58.246 55.300 0.002 0.000 1.103 121 M CB -0.460 32.134 32.600 -0.011 0.000 1.402 121 M HN 0.450 8.734 8.290 -0.009 0.000 0.444 122 T N 1.378 115.941 114.554 0.015 0.000 2.778 122 T HA -0.394 3.991 4.350 0.058 0.000 0.269 122 T C 1.809 176.545 174.700 0.059 0.000 1.050 122 T CA 4.416 66.544 62.100 0.047 0.000 1.137 122 T CB -0.789 68.101 68.868 0.038 0.000 0.860 122 T HN 0.252 8.458 8.240 0.004 0.036 0.468 123 E N 0.902 121.110 120.200 0.013 0.000 2.110 123 E HA -0.320 3.996 4.350 -0.056 0.000 0.193 123 E C 2.278 178.836 176.600 -0.071 0.000 0.988 123 E CA 3.097 59.471 56.400 -0.044 0.000 0.804 123 E CB -0.372 29.295 29.700 -0.055 0.000 0.745 123 E HN -0.669 7.670 8.360 0.011 0.028 0.458 124 D N -1.453 118.933 120.400 -0.023 0.000 2.224 124 D HA -0.120 4.461 4.640 -0.098 0.000 0.205 124 D C 2.117 178.447 176.300 0.050 0.000 0.965 124 D CA 3.030 57.016 54.000 -0.025 0.000 0.852 124 D CB -0.202 40.602 40.800 0.007 0.000 0.947 124 D HN -0.314 7.963 8.370 0.001 0.094 0.494 125 H N 0.358 119.418 119.070 -0.017 0.000 2.497 125 H HA -0.039 4.545 4.556 0.047 0.000 0.282 125 H C 1.725 177.049 175.328 -0.007 0.000 1.003 125 H CA 2.815 58.869 56.048 0.009 0.000 1.307 125 H CB 0.574 30.334 29.762 -0.004 0.000 1.437 125 H HN -0.577 7.659 8.280 0.168 0.144 0.544 126 V N 0.926 120.870 119.914 0.050 0.000 2.599 126 V HA -0.273 3.850 4.120 0.004 0.000 0.245 126 V C 1.151 177.180 176.094 -0.108 0.000 1.046 126 V CA 2.826 65.117 62.300 -0.015 0.000 1.065 126 V CB -0.021 31.801 31.823 -0.001 0.000 0.703 126 V HN 0.556 8.551 8.190 0.063 0.233 0.464 127 M N -0.095 119.385 119.600 -0.201 0.000 2.175 127 M HA -0.419 3.663 4.480 -0.663 0.000 0.264 127 M C 1.388 177.572 176.300 -0.193 0.000 1.063 127 M CA 3.969 59.015 55.300 -0.423 0.000 1.119 127 M CB -0.228 32.067 32.600 -0.508 0.000 1.377 127 M HN 0.593 8.664 8.290 -0.152 0.127 0.415 128 H N 0.020 118.964 119.070 -0.211 0.000 2.395 128 H HA -0.213 4.386 4.556 -0.135 -0.124 0.299 128 H C 2.108 177.350 175.328 -0.144 0.000 1.070 128 H CA 2.173 58.122 56.048 -0.165 0.000 1.356 128 H CB 0.510 30.160 29.762 -0.187 0.000 1.401 128 H HN -0.543 7.721 8.280 -0.013 0.009 0.524 129 L N -2.638 118.569 121.223 -0.027 0.000 2.275 129 L HA -0.259 4.013 4.340 -0.112 0.000 0.215 129 L C 1.870 178.741 176.870 0.000 0.000 1.119 129 L CA 2.417 57.218 54.840 -0.065 0.000 0.790 129 L CB -0.571 41.442 42.059 -0.076 0.000 0.919 129 L HN -0.567 7.527 8.230 -0.056 0.103 0.443 130 L N -3.599 117.635 121.223 0.018 0.000 2.408 130 L HA -0.114 4.266 4.340 0.066 0.000 0.215 130 L C 2.007 178.934 176.870 0.096 0.000 1.081 130 L CA 1.799 56.681 54.840 0.072 0.000 0.840 130 L CB -0.207 41.928 42.059 0.127 0.000 1.002 130 L HN -0.436 7.617 8.230 -0.014 0.167 0.468 131 Q N -1.379 118.468 119.800 0.078 0.000 2.472 131 Q HA -0.185 4.214 4.340 0.098 0.000 0.208 131 Q C 1.307 177.358 176.000 0.085 0.000 0.958 131 Q CA 2.556 58.406 55.803 0.078 0.000 0.932 131 Q CB -0.047 28.695 28.738 0.006 0.000 1.007 131 Q HN 0.238 8.332 8.270 0.049 0.205 0.508 132 N N -2.097 116.659 118.700 0.093 0.000 2.407 132 N HA 0.033 4.815 4.740 0.070 0.000 0.182 132 N C 0.267 175.799 175.510 0.037 0.000 1.079 132 N CA 1.029 54.119 53.050 0.067 0.000 0.882 132 N CB 0.746 39.263 38.487 0.050 0.000 1.106 132 N HN -0.525 7.842 8.380 0.087 0.065 0.461 133 A N -1.792 121.050 122.820 0.036 0.000 2.016 133 A HA 0.019 4.351 4.320 0.020 0.000 0.217 133 A C -0.262 177.341 177.584 0.031 0.000 1.162 133 A CA 1.413 53.467 52.037 0.028 0.000 0.662 133 A CB 0.732 19.750 19.000 0.029 0.000 0.812 133 A HN -0.342 7.834 8.150 0.044 0.000 0.450 134 D N -2.970 117.455 120.400 0.041 0.000 2.696 134 D HA 0.322 4.978 4.640 0.026 0.000 0.251 134 D C -1.882 174.439 176.300 0.036 0.000 1.188 134 D CA -2.352 51.669 54.000 0.035 0.000 0.876 134 D CB 1.671 42.492 40.800 0.037 0.000 1.334 134 D HN -0.638 7.742 8.370 0.053 0.021 0.540 135 P HA 0.032 4.467 4.420 0.025 0.000 0.245 135 P C -1.051 176.259 177.300 0.016 0.000 1.212 135 P CA 1.053 64.166 63.100 0.021 0.000 0.774 135 P CB 0.597 32.306 31.700 0.015 0.000 0.999 136 L N -2.908 118.323 121.223 0.013 0.000 3.202 136 L HA 0.217 4.558 4.340 0.001 0.000 0.278 136 L C -0.978 175.884 176.870 -0.013 0.000 1.268 136 L CA -0.949 53.891 54.840 0.000 0.000 1.034 136 L CB -0.074 41.982 42.059 -0.005 0.000 1.407 136 L HN -0.584 7.576 8.230 0.016 0.079 0.581 137 K N 2.041 122.449 120.400 0.012 0.000 2.248 137 K HA 0.135 4.391 4.320 -0.106 0.000 0.281 137 K C -0.825 175.775 176.600 0.000 0.000 1.054 137 K CA -1.457 54.822 56.287 -0.013 0.000 0.903 137 K CB 0.122 32.693 32.500 0.118 0.000 1.077 137 K HN -0.659 7.555 8.250 0.038 0.059 0.474 138 V N 3.210 123.004 119.914 -0.201 0.000 2.769 138 V HA 0.227 4.414 4.120 0.112 0.000 0.312 138 V C -0.891 174.978 176.094 -0.374 0.000 1.061 138 V CA -1.036 61.204 62.300 -0.099 0.000 0.931 138 V CB 2.427 34.203 31.823 -0.077 0.000 1.010 138 V HN 0.264 8.266 8.190 -0.314 0.000 0.433 139 Y N 5.039 125.297 120.300 -0.071 0.000 2.787 139 Y HA 0.283 4.768 4.550 -0.108 0.000 0.352 139 Y C -2.048 173.802 175.900 -0.082 0.000 1.027 139 Y CA -3.481 54.563 58.100 -0.094 0.000 1.219 139 Y CB 0.063 38.458 38.460 -0.108 0.000 1.110 139 Y HN -0.023 8.438 8.280 0.303 0.000 0.614 140 P HA 0.059 4.488 4.420 0.015 0.000 0.267 140 P C -2.150 175.094 177.300 -0.092 0.000 1.200 140 P CA -1.168 61.923 63.100 -0.016 0.000 0.772 140 P CB -0.095 31.627 31.700 0.037 0.000 0.855 141 P HA -0.018 4.364 4.420 -0.063 0.000 0.268 141 P C -1.069 176.110 177.300 -0.202 0.000 1.282 141 P CA -0.037 63.006 63.100 -0.094 0.000 0.880 141 P CB -0.205 31.467 31.700 -0.046 0.000 0.971 142 L N 4.306 125.412 121.223 -0.196 0.000 2.466 142 L HA 0.002 4.057 4.340 -0.431 0.026 0.248 142 L C -0.251 176.575 176.870 -0.074 0.000 1.240 142 L CA -0.664 54.038 54.840 -0.230 0.000 1.180 142 L CB -1.843 40.133 42.059 -0.137 0.000 1.413 142 L HN -0.132 8.026 8.230 -0.120 0.000 0.406 143 K N -0.271 120.095 120.400 -0.057 0.000 2.400 143 K HA 0.029 4.352 4.320 0.004 0.000 0.194 143 K C 1.087 177.699 176.600 0.021 0.000 1.033 143 K CA -0.130 56.154 56.287 -0.005 0.000 1.021 143 K CB 0.008 32.506 32.500 -0.004 0.000 0.808 143 K HN -0.283 7.874 8.250 -0.085 0.042 0.505 144 G N 1.037 109.853 108.800 0.026 0.000 2.806 144 G HA2 -0.197 3.790 3.960 0.046 0.000 0.214 144 G HA3 -0.197 3.842 3.960 0.062 -0.042 0.214 144 G C -0.678 174.258 174.900 0.060 0.000 1.331 144 G CA 0.579 45.709 45.100 0.050 0.000 0.807 144 G HN -0.187 8.101 8.290 0.005 0.004 0.644 145 S N -2.148 113.600 115.700 0.079 0.000 2.578 145 S HA 0.039 4.582 4.470 0.123 0.000 0.272 145 S C -0.735 173.973 174.600 0.180 0.000 1.145 145 S CA -1.152 57.118 58.200 0.118 0.000 0.835 145 S CB 2.099 65.354 63.200 0.092 0.000 1.104 145 S HN -0.787 7.718 8.310 0.075 -0.149 0.458 146 F N 5.123 125.097 119.950 0.041 0.000 2.115 146 F HA -0.179 4.376 4.527 0.047 0.000 0.300 146 F C -0.776 175.062 175.800 0.063 0.000 1.092 146 F CA 4.030 62.058 58.000 0.047 0.000 1.245 146 F CB -1.842 37.182 39.000 0.041 0.000 0.995 146 F HN 0.602 9.104 8.300 0.336 0.000 0.481 147 P HA -0.130 4.059 4.420 -0.386 0.000 0.227 147 P C 0.992 178.239 177.300 -0.089 0.000 1.161 147 P CA 1.775 64.755 63.100 -0.198 0.000 0.788 147 P CB -0.509 31.142 31.700 -0.082 0.000 0.822 148 E N 0.092 120.284 120.200 -0.012 0.000 2.102 148 E HA -0.193 4.153 4.350 -0.007 0.000 0.190 148 E C 2.459 179.094 176.600 0.058 0.000 0.971 148 E CA 2.812 59.223 56.400 0.018 0.000 0.821 148 E CB -0.132 29.596 29.700 0.046 0.000 0.777 148 E HN -0.084 8.126 8.360 0.023 0.164 0.460 149 N N 0.332 119.073 118.700 0.068 0.000 2.223 149 N HA -0.222 4.528 4.740 0.017 0.000 0.185 149 N C 2.260 177.852 175.510 0.138 0.000 1.016 149 N CA 3.202 56.302 53.050 0.084 0.000 0.863 149 N CB -0.242 38.330 38.487 0.142 0.000 0.983 149 N HN 0.840 9.124 8.380 0.071 0.139 0.429 150 L N 0.126 121.395 121.223 0.077 0.000 2.068 150 L HA -0.252 4.403 4.340 0.524 0.000 0.204 150 L C 1.506 178.322 176.870 -0.090 0.000 1.076 150 L CA 3.322 58.286 54.840 0.207 0.000 0.753 150 L CB -0.164 41.886 42.059 -0.016 0.000 0.910 150 L HN 0.076 8.084 8.230 -0.028 0.205 0.439 151 R N -2.891 117.503 120.500 -0.177 0.000 2.189 151 R HA -0.325 3.624 4.340 -0.653 0.000 0.223 151 R C 2.465 178.586 176.300 -0.299 0.000 1.092 151 R CA 2.702 58.584 56.100 -0.364 0.000 0.989 151 R CB -0.745 29.439 30.300 -0.192 0.000 0.876 151 R HN -0.532 7.682 8.270 -0.093 0.000 0.457 152 H N 2.112 121.054 119.070 -0.214 0.000 2.307 152 H HA -0.150 4.313 4.556 -0.156 0.000 0.303 152 H C 2.644 177.877 175.328 -0.159 0.000 1.073 152 H CA 3.527 59.485 56.048 -0.150 0.000 1.338 152 H CB 0.332 30.056 29.762 -0.064 0.000 1.389 152 H HN 0.370 8.447 8.280 0.054 0.235 0.503 153 L N -0.918 120.431 121.223 0.210 0.000 2.081 153 L HA -0.467 4.000 4.340 0.212 0.000 0.212 153 L C 2.164 179.045 176.870 0.017 0.000 1.080 153 L CA 3.140 58.099 54.840 0.198 0.000 0.754 153 L CB -0.187 42.117 42.059 0.407 0.000 0.893 153 L HN 0.311 8.552 8.230 0.209 0.115 0.433 154 K N -0.702 119.366 120.400 -0.554 0.000 2.007 154 K HA -0.306 3.518 4.320 -0.826 0.000 0.206 154 K C 1.801 178.047 176.600 -0.591 0.000 1.047 154 K CA 3.032 58.586 56.287 -1.223 0.000 0.937 154 K CB -0.234 30.652 32.500 -2.690 0.000 0.718 154 K HN 0.181 7.842 8.250 -0.649 0.200 0.438 155 N N -3.863 114.541 118.700 -0.493 0.000 2.550 155 N HA -0.092 4.472 4.740 -0.292 0.000 0.186 155 N C 1.031 176.392 175.510 -0.249 0.000 1.110 155 N CA 1.819 54.674 53.050 -0.324 0.000 0.912 155 N CB 0.286 38.586 38.487 -0.311 0.000 0.968 155 N HN 0.419 8.332 8.380 -0.541 0.142 0.448 156 T N -0.591 113.838 114.554 -0.207 0.000 3.205 156 T HA 0.132 4.386 4.350 -0.160 0.000 0.238 156 T C -0.676 173.995 174.700 -0.048 0.000 0.974 156 T CA 0.508 62.529 62.100 -0.133 0.000 1.246 156 T CB 0.883 69.697 68.868 -0.089 0.000 1.007 156 T HN 0.154 8.091 8.240 -0.199 0.183 0.414 157 M N 1.695 121.296 119.600 0.001 0.000 2.081 157 M HA -0.159 4.308 4.480 -0.023 0.000 0.259 157 M C -0.997 175.322 176.300 0.033 0.000 1.274 157 M CA 0.685 55.992 55.300 0.012 0.000 1.103 157 M CB 0.924 33.551 32.600 0.044 0.000 1.349 157 M HN -0.488 7.704 8.290 0.032 0.118 0.435 158 E N -0.527 119.696 120.200 0.039 0.000 2.366 158 E HA -0.112 4.258 4.350 0.033 0.000 0.266 158 E C 1.517 178.198 176.600 0.135 0.000 1.015 158 E CA 1.076 57.510 56.400 0.057 0.000 0.906 158 E CB 0.382 30.105 29.700 0.037 0.000 0.979 158 E HN 0.167 8.534 8.360 0.011 0.000 0.443 159 T N 6.883 121.505 114.554 0.114 0.000 2.760 159 T HA -0.356 4.133 4.350 0.231 0.000 0.269 159 T C 2.006 176.847 174.700 0.234 0.000 1.047 159 T CA 4.711 66.922 62.100 0.184 0.000 1.139 159 T CB -0.053 68.874 68.868 0.099 0.000 0.855 159 T HN 0.466 8.743 8.240 0.063 0.000 0.471 160 I N -0.993 119.664 120.570 0.146 0.000 2.716 160 I HA -0.167 4.071 4.170 0.113 0.000 0.259 160 I C 0.463 176.652 176.117 0.120 0.000 1.172 160 I CA 2.555 63.923 61.300 0.115 0.000 1.478 160 I CB 0.015 38.059 38.000 0.072 0.000 1.104 160 I HN -0.211 8.034 8.210 0.109 0.030 0.439 161 D N 1.229 121.708 120.400 0.131 0.000 2.194 161 D HA -0.202 4.485 4.640 0.078 0.000 0.204 161 D C 1.781 178.205 176.300 0.206 0.000 0.964 161 D CA 4.282 58.348 54.000 0.111 0.000 0.846 161 D CB -0.146 40.684 40.800 0.050 0.000 0.962 161 D HN 0.024 8.304 8.370 0.133 0.170 0.490 162 W N 0.897 122.257 121.300 0.101 0.000 2.418 162 W HA -0.232 4.618 4.660 0.316 0.000 0.292 162 W C 0.788 177.391 176.519 0.141 0.000 1.213 162 W CA 2.543 59.992 57.345 0.173 0.000 1.283 162 W CB 0.957 30.477 29.460 0.100 0.000 1.119 162 W HN 0.931 9.106 8.180 0.380 0.234 0.542 163 K N -0.710 119.733 120.400 0.071 0.000 2.032 163 K HA -0.337 3.929 4.320 -0.089 0.000 0.209 163 K C 2.492 179.036 176.600 -0.093 0.000 1.048 163 K CA 2.964 59.225 56.287 -0.044 0.000 0.927 163 K CB -0.587 31.946 32.500 0.054 0.000 0.712 163 K HN 0.180 8.344 8.250 0.223 0.219 0.441 164 V N -0.582 119.342 119.914 0.015 0.000 2.453 164 V HA -0.347 3.830 4.120 0.096 0.000 0.247 164 V C 2.266 178.456 176.094 0.160 0.000 1.048 164 V CA 3.629 65.985 62.300 0.094 0.000 1.049 164 V CB -0.671 31.224 31.823 0.120 0.000 0.672 164 V HN -0.157 7.963 8.190 0.058 0.104 0.457 165 F N 1.774 121.630 119.950 -0.157 0.000 2.146 165 F HA -0.334 4.157 4.527 -0.061 0.000 0.298 165 F C 1.718 177.321 175.800 -0.328 0.000 1.096 165 F CA 2.441 60.307 58.000 -0.223 0.000 1.275 165 F CB -0.274 38.524 39.000 -0.338 0.000 1.008 165 F HN 0.534 8.687 8.300 0.110 0.212 0.480 166 E N 0.063 119.781 120.200 -0.804 0.000 2.051 166 E HA -0.418 3.328 4.350 -1.007 0.000 0.192 166 E C 2.796 179.206 176.600 -0.316 0.000 0.991 166 E CA 3.348 59.264 56.400 -0.808 0.000 0.799 166 E CB -0.812 28.391 29.700 -0.829 0.000 0.748 166 E HN 0.789 8.539 8.360 -0.809 0.125 0.449 167 S N 0.946 116.523 115.700 -0.204 0.000 2.399 167 S HA -0.268 3.966 4.470 -0.393 0.000 0.231 167 S C 1.852 176.486 174.600 0.057 0.000 1.022 167 S CA 3.358 61.448 58.200 -0.183 0.000 0.983 167 S CB -0.159 63.004 63.200 -0.063 0.000 0.803 167 S HN -0.003 8.177 8.310 -0.215 0.000 0.480 168 W N 3.191 124.519 121.300 0.047 0.000 2.409 168 W HA -0.227 4.661 4.660 0.380 0.000 0.299 168 W C 1.706 178.316 176.519 0.152 0.000 1.203 168 W CA 3.696 61.168 57.345 0.211 0.000 1.298 168 W CB 0.216 29.828 29.460 0.252 0.000 1.127 168 W HN 0.385 8.502 8.180 0.288 0.236 0.528 169 M N -0.986 118.854 119.600 0.400 0.000 2.200 169 M HA -0.521 4.312 4.480 0.588 0.000 0.265 169 M C 1.731 178.211 176.300 0.300 0.000 1.066 169 M CA 4.355 59.838 55.300 0.305 0.000 1.127 169 M CB 0.053 32.518 32.600 -0.226 0.000 1.379 169 M HN 0.618 8.773 8.290 0.119 0.207 0.420 170 H N 0.743 119.799 119.070 -0.024 0.000 2.326 170 H HA -0.372 4.171 4.556 -0.022 0.000 0.301 170 H C 1.829 177.090 175.328 -0.111 0.000 1.081 170 H CA 5.034 61.015 56.048 -0.112 0.000 1.334 170 H CB 0.172 29.757 29.762 -0.295 0.000 1.385 170 H HN 0.790 8.918 8.280 0.095 0.209 0.504 171 H N 0.058 119.142 119.070 0.023 0.000 2.321 171 H HA -0.413 4.015 4.556 -0.214 0.000 0.300 171 H C 2.087 177.289 175.328 -0.210 0.000 1.087 171 H CA 2.896 58.861 56.048 -0.138 0.000 1.319 171 H CB 0.045 29.740 29.762 -0.112 0.000 1.379 171 H HN 0.367 8.490 8.280 -0.060 0.121 0.501 172 W N 0.173 121.278 121.300 -0.324 0.000 2.321 172 W HA -0.457 3.902 4.660 -0.502 0.000 0.306 172 W C 1.491 177.941 176.519 -0.116 0.000 1.217 172 W CA 4.014 61.139 57.345 -0.367 0.000 1.257 172 W CB -0.133 29.109 29.460 -0.363 0.000 1.145 172 W HN 0.492 8.558 8.180 0.014 0.122 0.509 173 L N -0.337 120.836 121.223 -0.083 0.000 1.988 173 L HA -0.408 3.495 4.340 -0.728 0.000 0.207 173 L C 1.768 178.396 176.870 -0.402 0.000 1.071 173 L CA 3.061 57.706 54.840 -0.325 0.000 0.744 173 L CB -0.416 41.645 42.059 0.003 0.000 0.893 173 L HN 0.331 8.480 8.230 0.228 0.218 0.433 174 L N -1.826 119.189 121.223 -0.347 0.000 1.963 174 L HA -0.577 3.576 4.340 -0.312 0.000 0.220 174 L C 1.931 178.624 176.870 -0.296 0.000 1.076 174 L CA 3.504 58.156 54.840 -0.313 0.000 0.772 174 L CB -0.775 41.117 42.059 -0.279 0.000 0.892 174 L HN 0.342 8.232 8.230 -0.390 0.106 0.435 175 F N 0.095 119.822 119.950 -0.372 0.000 2.039 175 F HA -0.595 3.773 4.527 -0.265 0.000 0.296 175 F C 2.350 177.901 175.800 -0.414 0.000 1.119 175 F CA 3.717 61.507 58.000 -0.349 0.000 1.211 175 F CB -0.106 38.675 39.000 -0.364 0.000 0.956 175 F HN 0.051 8.318 8.300 -0.056 0.000 0.496 176 E N -1.786 118.242 120.200 -0.287 0.000 2.153 176 E HA -0.478 3.710 4.350 -0.270 0.000 0.194 176 E C 2.222 178.461 176.600 -0.603 0.000 0.988 176 E CA 2.780 58.941 56.400 -0.398 0.000 0.811 176 E CB -0.075 29.279 29.700 -0.578 0.000 0.746 176 E HN -0.590 7.588 8.360 -0.303 0.000 0.466 177 M N 1.357 120.515 119.600 -0.736 0.000 2.064 177 M HA -0.191 2.640 4.480 -2.748 0.000 0.260 177 M C 1.733 177.466 176.300 -0.946 0.000 1.073 177 M CA 3.064 57.591 55.300 -1.287 0.000 1.124 177 M CB 0.684 32.901 32.600 -0.637 0.000 1.326 177 M HN 0.086 7.913 8.290 -0.584 0.112 0.410 178 S N -1.201 114.176 115.700 -0.538 0.000 2.392 178 S HA -0.361 3.950 4.470 -0.266 0.000 0.232 178 S C 1.867 176.257 174.600 -0.349 0.000 1.041 178 S CA 2.710 60.690 58.200 -0.367 0.000 1.026 178 S CB 0.129 63.120 63.200 -0.349 0.000 0.845 178 S HN 0.352 8.247 8.310 -0.488 0.122 0.465 179 R N -0.307 119.925 120.500 -0.447 0.000 2.092 179 R HA -0.237 3.928 4.340 -0.292 0.000 0.226 179 R C 0.917 177.157 176.300 -0.100 0.000 1.140 179 R CA 1.349 57.265 56.100 -0.307 0.000 0.910 179 R CB 0.406 30.502 30.300 -0.341 0.000 0.822 179 R HN -0.519 7.308 8.270 -0.563 0.105 0.433 180 H N -1.409 117.575 119.070 -0.142 0.000 2.355 180 H HA -0.271 4.241 4.556 -0.073 0.000 0.324 180 H C 1.449 176.735 175.328 -0.071 0.000 1.015 180 H CA 0.118 56.112 56.048 -0.091 0.000 1.101 180 H CB -1.325 28.383 29.762 -0.091 0.000 1.555 180 H HN 0.124 8.319 8.280 -0.142 0.000 0.386 181 S N -2.507 113.224 115.700 0.051 0.000 2.522 181 S HA -0.187 4.285 4.470 0.002 0.000 0.227 181 S C -0.231 174.373 174.600 0.006 0.000 0.986 181 S CA 2.554 60.760 58.200 0.011 0.000 0.929 181 S CB 0.030 63.228 63.200 -0.004 0.000 0.769 181 S HN 0.428 8.764 8.310 0.044 -0.000 0.529 182 L N -2.563 118.666 121.223 0.009 0.000 2.624 182 L HA 0.118 4.452 4.340 -0.010 0.000 0.222 182 L C 0.976 177.822 176.870 -0.040 0.000 1.046 182 L CA 0.898 55.733 54.840 -0.008 0.000 0.872 182 L CB -0.022 42.041 42.059 0.007 0.000 1.190 182 L HN -0.203 7.999 8.230 0.029 0.045 0.487 183 E N -3.355 116.800 120.200 -0.076 0.000 2.208 183 E HA -0.187 4.093 4.350 -0.117 0.000 0.193 183 E C 0.106 176.592 176.600 -0.190 0.000 0.988 183 E CA 0.652 56.949 56.400 -0.172 0.000 0.828 183 E CB -0.109 29.384 29.700 -0.345 0.000 0.763 183 E HN -0.170 8.164 8.360 -0.042 0.000 0.478 184 Q N 0.329 120.043 119.800 -0.143 0.000 2.315 184 Q HA -0.205 4.064 4.340 -0.119 0.000 0.289 184 Q C -1.026 174.935 176.000 -0.065 0.000 1.044 184 Q CA 1.047 56.795 55.803 -0.092 0.000 0.920 184 Q CB 0.478 29.199 28.738 -0.029 0.000 1.214 184 Q HN -0.439 7.744 8.270 -0.098 0.029 0.392 185 K N 4.923 125.289 120.400 -0.056 0.000 2.316 185 K HA 0.358 4.657 4.320 -0.036 0.000 0.251 185 K C -1.661 174.922 176.600 -0.027 0.000 0.934 185 K CA -2.722 53.542 56.287 -0.040 0.000 0.802 185 K CB 0.819 33.294 32.500 -0.042 0.000 1.171 185 K HN 0.225 8.440 8.250 -0.059 0.000 0.426 186 P HA 0.102 4.513 4.420 -0.016 0.000 0.277 186 P C -0.840 176.452 177.300 -0.015 0.000 1.240 186 P CA -0.513 62.577 63.100 -0.016 0.000 0.798 186 P CB 0.630 32.321 31.700 -0.014 0.000 0.979 187 T N 0.296 114.842 114.554 -0.012 0.000 2.761 187 T HA -0.065 4.278 4.350 -0.011 0.000 0.296 187 T C 0.233 174.928 174.700 -0.009 0.000 0.934 187 T CA 0.545 62.639 62.100 -0.010 0.000 1.091 187 T CB 0.557 69.420 68.868 -0.009 0.000 0.896 187 T HN 0.066 8.299 8.240 -0.012 0.000 0.515 188 D N 8.314 128.708 120.400 -0.009 0.000 2.895 188 D HA 0.144 4.780 4.640 -0.007 0.000 0.258 188 D C -1.488 174.808 176.300 -0.006 0.000 1.311 188 D CA -0.120 53.876 54.000 -0.007 0.000 0.843 188 D CB 0.657 41.452 40.800 -0.007 0.000 1.055 188 D HN 0.222 8.586 8.370 -0.009 0.000 0.486 189 A N -0.249 122.568 122.820 -0.006 0.000 2.475 189 A HA 0.376 4.693 4.320 -0.004 0.000 0.301 189 A C -2.723 174.858 177.584 -0.004 0.000 1.059 189 A CA -1.598 50.436 52.037 -0.005 0.000 0.710 189 A CB 1.405 20.402 19.000 -0.005 0.000 1.288 189 A HN -0.526 7.544 8.150 -0.006 0.075 0.408 190 P HA 0.314 4.731 4.420 -0.004 0.000 0.274 190 P C -1.715 175.583 177.300 -0.003 0.000 1.256 190 P CA -1.398 61.700 63.100 -0.004 0.000 0.795 190 P CB -0.219 31.479 31.700 -0.003 0.000 1.038 191 P HA 0.099 4.517 4.420 -0.003 0.000 0.235 191 P C -0.759 176.539 177.300 -0.003 0.000 1.765 191 P CA -0.166 62.932 63.100 -0.003 0.000 1.034 191 P CB -1.456 30.242 31.700 -0.003 0.000 1.984 192 K N 0.000 120.398 120.400 -0.003 0.000 2.780 192 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 192 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 192 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 192 K HN 0.000 8.193 8.250 -0.003 0.056 0.543