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_B 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 0.003 0.000 0.000 118 Y C 0.000 175.868 175.900 -0.053 0.000 0.000 118 Y CA 0.000 58.078 58.100 -0.037 0.000 0.000 118 Y CB 0.000 38.413 38.460 -0.078 0.000 0.000 119 G N 3.696 112.542 108.800 0.077 0.000 2.617 119 G HA2 0.065 4.250 3.960 0.053 0.000 0.305 119 G HA3 0.065 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 0.076 45.201 45.100 0.042 0.000 1.036 119 G HN -0.203 8.102 8.290 0.026 0.000 0.589 120 N N 1.444 120.156 118.700 0.019 0.000 3.204 120 N HA 0.278 5.017 4.740 -0.002 0.000 0.285 120 N C 0.886 176.398 175.510 0.003 0.000 1.536 120 N CA -1.068 51.986 53.050 0.007 0.000 0.832 120 N CB 2.630 41.124 38.487 0.012 0.000 1.645 120 N HN 0.222 8.907 8.380 0.025 -0.290 0.586 121 M N 0.784 120.383 119.600 -0.002 0.000 2.374 121 M HA -0.147 4.336 4.480 0.004 0.000 0.264 121 M C 0.681 176.993 176.300 0.021 0.000 1.067 121 M CA 2.944 58.245 55.300 0.002 0.000 1.103 121 M CB -0.457 32.137 32.600 -0.009 0.000 1.402 121 M HN 0.449 8.734 8.290 -0.008 0.000 0.444 122 T N 1.387 115.950 114.554 0.015 0.000 2.778 122 T HA -0.394 3.990 4.350 0.057 0.000 0.269 122 T C 1.812 176.547 174.700 0.058 0.000 1.050 122 T CA 4.428 66.556 62.100 0.046 0.000 1.137 122 T CB -0.782 68.108 68.868 0.037 0.000 0.860 122 T HN 0.251 8.457 8.240 0.004 0.036 0.468 123 E N 0.899 121.107 120.200 0.013 0.000 2.110 123 E HA -0.320 3.996 4.350 -0.057 0.000 0.193 123 E C 2.276 178.833 176.600 -0.071 0.000 0.988 123 E CA 3.099 59.472 56.400 -0.045 0.000 0.804 123 E CB -0.373 29.294 29.700 -0.055 0.000 0.745 123 E HN -0.668 7.671 8.360 0.011 0.028 0.458 124 D N -1.452 118.933 120.400 -0.024 0.000 2.224 124 D HA -0.120 4.461 4.640 -0.098 0.000 0.205 124 D C 2.109 178.438 176.300 0.049 0.000 0.965 124 D CA 3.031 57.016 54.000 -0.025 0.000 0.852 124 D CB -0.198 40.607 40.800 0.007 0.000 0.947 124 D HN -0.314 7.962 8.370 0.000 0.094 0.494 125 H N 0.331 119.391 119.070 -0.017 0.000 2.497 125 H HA -0.038 4.546 4.556 0.046 0.000 0.282 125 H C 1.715 177.038 175.328 -0.007 0.000 1.003 125 H CA 2.802 58.855 56.048 0.008 0.000 1.307 125 H CB 0.578 30.337 29.762 -0.004 0.000 1.437 125 H HN -0.573 7.662 8.280 0.167 0.145 0.544 126 V N 0.926 120.870 119.914 0.050 0.000 2.599 126 V HA -0.272 3.851 4.120 0.006 0.000 0.245 126 V C 1.141 177.170 176.094 -0.108 0.000 1.046 126 V CA 2.818 65.109 62.300 -0.014 0.000 1.065 126 V CB -0.010 31.812 31.823 -0.002 0.000 0.703 126 V HN 0.556 8.551 8.190 0.063 0.234 0.464 127 M N -0.113 119.367 119.600 -0.201 0.000 2.175 127 M HA -0.417 3.665 4.480 -0.663 0.000 0.264 127 M C 1.385 177.569 176.300 -0.194 0.000 1.063 127 M CA 3.955 59.002 55.300 -0.423 0.000 1.119 127 M CB -0.225 32.070 32.600 -0.508 0.000 1.377 127 M HN 0.593 8.665 8.290 -0.152 0.127 0.415 128 H N 0.001 118.944 119.070 -0.211 0.000 2.395 128 H HA -0.210 4.388 4.556 -0.135 -0.123 0.299 128 H C 2.098 177.339 175.328 -0.145 0.000 1.070 128 H CA 2.154 58.102 56.048 -0.166 0.000 1.356 128 H CB 0.509 30.158 29.762 -0.189 0.000 1.401 128 H HN -0.548 7.715 8.280 -0.013 0.009 0.524 129 L N -2.658 118.549 121.223 -0.027 0.000 2.275 129 L HA -0.255 4.019 4.340 -0.111 0.000 0.215 129 L C 1.809 178.679 176.870 0.000 0.000 1.119 129 L CA 2.373 57.174 54.840 -0.064 0.000 0.790 129 L CB -0.575 41.439 42.059 -0.075 0.000 0.919 129 L HN -0.571 7.522 8.230 -0.055 0.105 0.443 130 L N -3.670 117.564 121.223 0.018 0.000 2.408 130 L HA -0.105 4.275 4.340 0.066 0.000 0.215 130 L C 1.991 178.918 176.870 0.095 0.000 1.081 130 L CA 1.761 56.644 54.840 0.071 0.000 0.840 130 L CB -0.189 41.945 42.059 0.124 0.000 1.002 130 L HN -0.456 7.596 8.230 -0.015 0.169 0.468 131 Q N -1.355 118.491 119.800 0.077 0.000 2.472 131 Q HA -0.183 4.215 4.340 0.097 0.000 0.208 131 Q C 1.298 177.348 176.000 0.084 0.000 0.958 131 Q CA 2.554 58.403 55.803 0.077 0.000 0.932 131 Q CB -0.038 28.702 28.738 0.004 0.000 1.007 131 Q HN 0.226 8.320 8.270 0.048 0.205 0.508 132 N N -2.080 116.676 118.700 0.093 0.000 2.407 132 N HA 0.031 4.813 4.740 0.070 0.000 0.182 132 N C 0.278 175.810 175.510 0.037 0.000 1.079 132 N CA 1.041 54.131 53.050 0.067 0.000 0.882 132 N CB 0.732 39.250 38.487 0.050 0.000 1.106 132 N HN -0.528 7.840 8.380 0.087 0.064 0.461 133 A N -1.803 121.039 122.820 0.036 0.000 2.016 133 A HA 0.021 4.353 4.320 0.020 0.000 0.217 133 A C -0.266 177.337 177.584 0.031 0.000 1.162 133 A CA 1.410 53.464 52.037 0.028 0.000 0.662 133 A CB 0.723 19.740 19.000 0.030 0.000 0.812 133 A HN -0.323 7.853 8.150 0.044 0.000 0.450 134 D N -2.961 117.464 120.400 0.041 0.000 2.696 134 D HA 0.322 4.978 4.640 0.026 0.000 0.251 134 D C -1.881 174.441 176.300 0.036 0.000 1.188 134 D CA -2.358 51.663 54.000 0.035 0.000 0.876 134 D CB 1.667 42.489 40.800 0.037 0.000 1.334 134 D HN -0.642 7.737 8.370 0.052 0.022 0.540 135 P HA 0.032 4.467 4.420 0.025 0.000 0.245 135 P C -1.050 176.260 177.300 0.016 0.000 1.212 135 P CA 1.053 64.165 63.100 0.021 0.000 0.774 135 P CB 0.601 32.310 31.700 0.015 0.000 0.999 136 L N -2.906 118.325 121.223 0.013 0.000 3.202 136 L HA 0.218 4.558 4.340 0.001 0.000 0.278 136 L C -0.983 175.880 176.870 -0.012 0.000 1.268 136 L CA -0.949 53.891 54.840 0.000 0.000 1.034 136 L CB -0.075 41.981 42.059 -0.005 0.000 1.407 136 L HN -0.583 7.577 8.230 0.016 0.080 0.581 137 K N 2.033 122.440 120.400 0.013 0.000 2.248 137 K HA 0.136 4.393 4.320 -0.105 0.000 0.281 137 K C -0.827 175.774 176.600 0.001 0.000 1.054 137 K CA -1.464 54.816 56.287 -0.012 0.000 0.903 137 K CB 0.132 32.704 32.500 0.120 0.000 1.077 137 K HN -0.659 7.555 8.250 0.039 0.059 0.474 138 V N 3.197 122.991 119.914 -0.200 0.000 2.769 138 V HA 0.227 4.414 4.120 0.112 0.000 0.312 138 V C -0.891 174.977 176.094 -0.376 0.000 1.061 138 V CA -1.037 61.204 62.300 -0.099 0.000 0.931 138 V CB 2.428 34.205 31.823 -0.078 0.000 1.010 138 V HN 0.264 8.265 8.190 -0.315 0.000 0.433 139 Y N 5.023 125.280 120.300 -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 -0.083 0.000 1.027 139 Y CA -3.478 54.565 58.100 -0.094 0.000 1.219 139 Y CB 0.063 38.458 38.460 -0.109 0.000 1.110 139 Y HN -0.023 8.437 8.280 0.300 0.000 0.614 140 P HA 0.059 4.487 4.420 0.014 0.000 0.267 140 P C -2.150 175.094 177.300 -0.093 0.000 1.200 140 P CA -1.164 61.926 63.100 -0.017 0.000 0.772 140 P CB -0.097 31.624 31.700 0.034 0.000 0.855 141 P HA -0.017 4.365 4.420 -0.064 0.000 0.268 141 P C -1.069 176.110 177.300 -0.202 0.000 1.282 141 P CA -0.040 63.003 63.100 -0.095 0.000 0.880 141 P CB -0.206 31.466 31.700 -0.046 0.000 0.971 142 L N 4.303 125.408 121.223 -0.196 0.000 2.466 142 L HA 0.002 4.058 4.340 -0.430 0.027 0.248 142 L C -0.255 176.571 176.870 -0.073 0.000 1.240 142 L CA -0.667 54.035 54.840 -0.229 0.000 1.180 142 L CB -1.846 40.131 42.059 -0.137 0.000 1.413 142 L HN -0.132 8.025 8.230 -0.120 0.000 0.406 143 K N -0.276 120.091 120.400 -0.056 0.000 2.400 143 K HA 0.029 4.352 4.320 0.005 0.000 0.194 143 K C 1.085 177.698 176.600 0.022 0.000 1.033 143 K CA -0.136 56.148 56.287 -0.004 0.000 1.021 143 K CB 0.003 32.500 32.500 -0.004 0.000 0.808 143 K HN -0.282 7.875 8.250 -0.085 0.042 0.505 144 G N 1.036 109.852 108.800 0.027 0.000 2.806 144 G HA2 -0.197 3.791 3.960 0.046 0.000 0.214 144 G HA3 -0.197 3.843 3.960 0.062 -0.042 0.214 144 G C -0.677 174.259 174.900 0.061 0.000 1.331 144 G CA 0.576 45.706 45.100 0.050 0.000 0.807 144 G HN -0.191 8.098 8.290 0.006 0.005 0.644 145 S N -2.157 113.591 115.700 0.080 0.000 2.578 145 S HA 0.038 4.582 4.470 0.123 0.000 0.272 145 S C -0.740 173.968 174.600 0.180 0.000 1.145 145 S CA -1.144 57.127 58.200 0.118 0.000 0.835 145 S CB 2.091 65.346 63.200 0.093 0.000 1.104 145 S HN -0.783 7.724 8.310 0.076 -0.151 0.458 146 F N 5.130 125.104 119.950 0.041 0.000 2.115 146 F HA -0.179 4.376 4.527 0.047 0.000 0.300 146 F C -0.774 175.064 175.800 0.063 0.000 1.092 146 F CA 4.031 62.059 58.000 0.047 0.000 1.245 146 F CB -1.838 37.187 39.000 0.041 0.000 0.995 146 F HN 0.603 9.104 8.300 0.336 0.000 0.481 147 P HA -0.128 4.063 4.420 -0.383 0.000 0.227 147 P C 0.982 178.229 177.300 -0.088 0.000 1.161 147 P CA 1.762 64.744 63.100 -0.196 0.000 0.788 147 P CB -0.509 31.143 31.700 -0.080 0.000 0.822 148 E N 0.091 120.284 120.200 -0.012 0.000 2.102 148 E HA -0.191 4.155 4.350 -0.007 0.000 0.190 148 E C 2.453 179.088 176.600 0.059 0.000 0.971 148 E CA 2.797 59.209 56.400 0.019 0.000 0.821 148 E CB -0.118 29.609 29.700 0.046 0.000 0.777 148 E HN -0.069 8.140 8.360 0.024 0.166 0.460 149 N N 0.346 119.088 118.700 0.069 0.000 2.223 149 N HA -0.222 4.529 4.740 0.018 0.000 0.185 149 N C 2.256 177.849 175.510 0.139 0.000 1.016 149 N CA 3.204 56.305 53.050 0.085 0.000 0.863 149 N CB -0.241 38.332 38.487 0.143 0.000 0.983 149 N HN 0.841 9.126 8.380 0.072 0.139 0.429 150 L N 0.102 121.371 121.223 0.078 0.000 2.068 150 L HA -0.251 4.404 4.340 0.525 0.000 0.204 150 L C 1.506 178.322 176.870 -0.090 0.000 1.076 150 L CA 3.324 58.288 54.840 0.208 0.000 0.753 150 L CB -0.166 41.884 42.059 -0.015 0.000 0.910 150 L HN 0.070 8.079 8.230 -0.026 0.204 0.439 151 R N -2.898 117.495 120.500 -0.177 0.000 2.189 151 R HA -0.323 3.625 4.340 -0.653 0.000 0.223 151 R C 2.468 178.588 176.300 -0.298 0.000 1.092 151 R CA 2.695 58.577 56.100 -0.364 0.000 0.989 151 R CB -0.745 29.440 30.300 -0.192 0.000 0.876 151 R HN -0.537 7.677 8.270 -0.093 0.000 0.457 152 H N 2.118 121.060 119.070 -0.213 0.000 2.307 152 H HA -0.149 4.314 4.556 -0.155 0.000 0.303 152 H C 2.649 177.882 175.328 -0.159 0.000 1.073 152 H CA 3.528 59.486 56.048 -0.149 0.000 1.338 152 H CB 0.334 30.058 29.762 -0.063 0.000 1.389 152 H HN 0.368 8.444 8.280 0.054 0.236 0.503 153 L N -0.908 120.441 121.223 0.210 0.000 2.081 153 L HA -0.467 3.999 4.340 0.211 0.000 0.212 153 L C 2.162 179.042 176.870 0.018 0.000 1.080 153 L CA 3.142 58.100 54.840 0.198 0.000 0.754 153 L CB -0.185 42.118 42.059 0.407 0.000 0.893 153 L HN 0.319 8.560 8.230 0.209 0.115 0.433 154 K N -0.704 119.365 120.400 -0.552 0.000 1.991 154 K HA -0.307 3.520 4.320 -0.822 0.000 0.207 154 K C 1.799 178.045 176.600 -0.590 0.000 1.045 154 K CA 3.032 58.586 56.287 -1.221 0.000 0.937 154 K CB -0.236 30.649 32.500 -2.692 0.000 0.720 154 K HN 0.184 7.846 8.250 -0.648 0.199 0.438 155 N N -3.866 114.538 118.700 -0.493 0.000 2.550 155 N HA -0.093 4.472 4.740 -0.292 0.000 0.186 155 N C 1.027 176.388 175.510 -0.248 0.000 1.110 155 N CA 1.817 54.673 53.050 -0.324 0.000 0.912 155 N CB 0.284 38.584 38.487 -0.311 0.000 0.968 155 N HN 0.413 8.326 8.380 -0.542 0.141 0.448 156 T N -0.602 113.829 114.554 -0.206 0.000 3.205 156 T HA 0.131 4.386 4.350 -0.159 0.000 0.238 156 T C -0.679 173.992 174.700 -0.048 0.000 0.974 156 T CA 0.505 62.526 62.100 -0.131 0.000 1.246 156 T CB 0.884 69.701 68.868 -0.086 0.000 1.007 156 T HN 0.150 8.088 8.240 -0.198 0.183 0.414 157 M N 1.697 121.298 119.600 0.002 0.000 2.081 157 M HA -0.159 4.308 4.480 -0.023 0.000 0.259 157 M C -0.995 175.325 176.300 0.033 0.000 1.274 157 M CA 0.687 55.994 55.300 0.012 0.000 1.103 157 M CB 0.926 33.552 32.600 0.044 0.000 1.349 157 M HN -0.487 7.705 8.290 0.032 0.117 0.435 158 E N -0.525 119.699 120.200 0.039 0.000 2.366 158 E HA -0.112 4.258 4.350 0.033 0.000 0.266 158 E C 1.515 178.196 176.600 0.135 0.000 1.015 158 E CA 1.072 57.507 56.400 0.057 0.000 0.906 158 E CB 0.375 30.098 29.700 0.038 0.000 0.979 158 E HN 0.168 8.535 8.360 0.011 0.000 0.443 159 T N 6.896 121.519 114.554 0.115 0.000 2.760 159 T HA -0.356 4.133 4.350 0.231 0.000 0.269 159 T C 1.997 176.837 174.700 0.234 0.000 1.047 159 T CA 4.710 66.920 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 0.469 8.747 8.240 0.063 0.000 0.471 160 I N -0.998 119.660 120.570 0.146 0.000 2.716 160 I HA -0.164 4.074 4.170 0.114 0.000 0.259 160 I C 0.458 176.646 176.117 0.120 0.000 1.172 160 I CA 2.537 63.906 61.300 0.115 0.000 1.478 160 I CB 0.019 38.063 38.000 0.072 0.000 1.104 160 I HN -0.215 8.030 8.210 0.109 0.031 0.439 161 D N 1.249 121.727 120.400 0.131 0.000 2.194 161 D HA -0.201 4.486 4.640 0.078 0.000 0.204 161 D C 1.779 178.203 176.300 0.206 0.000 0.964 161 D CA 4.279 58.346 54.000 0.111 0.000 0.846 161 D CB -0.146 40.684 40.800 0.049 0.000 0.962 161 D HN 0.035 8.315 8.370 0.133 0.170 0.490 162 W N 0.890 122.250 121.300 0.101 0.000 2.418 162 W HA -0.232 4.618 4.660 0.316 0.000 0.292 162 W C 0.785 177.389 176.519 0.141 0.000 1.213 162 W CA 2.544 59.993 57.345 0.173 0.000 1.283 162 W CB 0.957 30.477 29.460 0.101 0.000 1.119 162 W HN 0.936 9.111 8.180 0.380 0.233 0.542 163 K N -0.716 119.726 120.400 0.071 0.000 2.032 163 K HA -0.338 3.929 4.320 -0.089 0.000 0.209 163 K C 2.491 179.035 176.600 -0.093 0.000 1.048 163 K CA 2.963 59.224 56.287 -0.043 0.000 0.927 163 K CB -0.588 31.945 32.500 0.055 0.000 0.712 163 K HN 0.168 8.333 8.250 0.224 0.219 0.441 164 V N -0.575 119.349 119.914 0.015 0.000 2.453 164 V HA -0.347 3.831 4.120 0.097 0.000 0.247 164 V C 2.263 178.453 176.094 0.160 0.000 1.048 164 V CA 3.634 65.990 62.300 0.094 0.000 1.049 164 V CB -0.667 31.228 31.823 0.121 0.000 0.672 164 V HN -0.160 7.960 8.190 0.058 0.104 0.457 165 F N 1.769 121.625 119.950 -0.157 0.000 2.146 165 F HA -0.334 4.156 4.527 -0.061 0.000 0.298 165 F C 1.720 177.323 175.800 -0.328 0.000 1.096 165 F CA 2.438 60.305 58.000 -0.223 0.000 1.275 165 F CB -0.277 38.519 39.000 -0.339 0.000 1.008 165 F HN 0.542 8.695 8.300 0.110 0.212 0.480 166 E N 0.067 119.787 120.200 -0.800 0.000 2.051 166 E HA -0.417 3.330 4.350 -1.005 0.000 0.192 166 E C 2.787 179.198 176.600 -0.315 0.000 0.991 166 E CA 3.358 59.274 56.400 -0.806 0.000 0.799 166 E CB -0.809 28.394 29.700 -0.828 0.000 0.748 166 E HN 0.784 8.536 8.360 -0.805 0.124 0.449 167 S N 0.956 116.534 115.700 -0.203 0.000 2.399 167 S HA -0.270 3.965 4.470 -0.391 0.000 0.231 167 S C 1.862 176.495 174.600 0.055 0.000 1.022 167 S CA 3.371 61.462 58.200 -0.181 0.000 0.983 167 S CB -0.162 63.002 63.200 -0.060 0.000 0.803 167 S HN -0.008 8.173 8.310 -0.215 0.000 0.480 168 W N 3.181 124.509 121.300 0.047 0.000 2.409 168 W HA -0.226 4.662 4.660 0.380 0.000 0.299 168 W C 1.704 178.314 176.519 0.151 0.000 1.203 168 W CA 3.700 61.171 57.345 0.211 0.000 1.298 168 W CB 0.215 29.827 29.460 0.253 0.000 1.127 168 W HN 0.393 8.510 8.180 0.288 0.236 0.528 169 M N -0.963 118.877 119.600 0.400 0.000 2.200 169 M HA -0.524 4.309 4.480 0.589 0.000 0.265 169 M C 1.734 178.214 176.300 0.299 0.000 1.066 169 M CA 4.370 59.853 55.300 0.305 0.000 1.127 169 M CB 0.053 32.517 32.600 -0.226 0.000 1.379 169 M HN 0.617 8.772 8.290 0.119 0.207 0.420 170 H N 0.720 119.775 119.070 -0.025 0.000 2.326 170 H HA -0.371 4.171 4.556 -0.022 0.000 0.301 170 H C 1.827 177.088 175.328 -0.111 0.000 1.081 170 H CA 5.028 61.009 56.048 -0.112 0.000 1.334 170 H CB 0.157 29.742 29.762 -0.295 0.000 1.385 170 H HN 0.802 8.929 8.280 0.094 0.209 0.504 171 H N 0.062 119.131 119.070 -0.002 0.000 2.321 171 H HA -0.413 3.997 4.556 -0.244 0.000 0.300 171 H C 2.090 177.285 175.328 -0.221 0.000 1.087 171 H CA 2.883 58.836 56.048 -0.159 0.000 1.319 171 H CB 0.046 29.735 29.762 -0.122 0.000 1.379 171 H HN 0.364 8.478 8.280 -0.074 0.121 0.501 172 W N 0.171 121.272 121.300 -0.333 0.000 2.321 172 W HA -0.458 3.897 4.660 -0.508 0.000 0.306 172 W C 1.495 177.942 176.519 -0.119 0.000 1.217 172 W CA 4.009 61.130 57.345 -0.373 0.000 1.257 172 W CB -0.136 29.103 29.460 -0.369 0.000 1.145 172 W HN 0.499 8.559 8.180 0.004 0.122 0.509 173 L N -0.341 120.828 121.223 -0.090 0.000 1.988 173 L HA -0.410 3.487 4.340 -0.739 0.000 0.207 173 L C 1.766 178.392 176.870 -0.405 0.000 1.071 173 L CA 3.064 57.705 54.840 -0.331 0.000 0.744 173 L CB -0.420 41.640 42.059 0.002 0.000 0.893 173 L HN 0.334 8.480 8.230 0.223 0.218 0.433 174 L N -1.831 119.182 121.223 -0.349 0.000 1.963 174 L HA -0.579 3.574 4.340 -0.311 0.000 0.220 174 L C 1.934 178.625 176.870 -0.298 0.000 1.076 174 L CA 3.504 58.155 54.840 -0.315 0.000 0.772 174 L CB -0.777 41.112 42.059 -0.283 0.000 0.892 174 L HN 0.334 8.223 8.230 -0.393 0.105 0.435 175 F N 0.071 119.796 119.950 -0.375 0.000 2.039 175 F HA -0.595 3.772 4.527 -0.266 0.000 0.296 175 F C 2.351 177.902 175.800 -0.415 0.000 1.119 175 F CA 3.714 61.504 58.000 -0.351 0.000 1.211 175 F CB -0.105 38.675 39.000 -0.365 0.000 0.956 175 F HN 0.050 8.313 8.300 -0.061 0.000 0.496 176 E N -1.776 118.252 120.200 -0.286 0.000 2.153 176 E HA -0.478 3.711 4.350 -0.267 0.000 0.194 176 E C 2.220 178.459 176.600 -0.601 0.000 0.988 176 E CA 2.780 58.942 56.400 -0.396 0.000 0.811 176 E CB -0.072 29.281 29.700 -0.578 0.000 0.746 176 E HN -0.591 7.587 8.360 -0.304 0.000 0.466 177 M N 1.367 120.527 119.600 -0.734 0.000 2.064 177 M HA -0.194 2.651 4.480 -2.725 0.000 0.260 177 M C 1.736 177.472 176.300 -0.941 0.000 1.073 177 M CA 3.073 57.605 55.300 -1.280 0.000 1.124 177 M CB 0.679 32.897 32.600 -0.636 0.000 1.326 177 M HN 0.106 7.934 8.290 -0.584 0.112 0.410 178 S N -1.200 114.178 115.700 -0.536 0.000 2.392 178 S HA -0.363 3.948 4.470 -0.265 0.000 0.232 178 S C 1.867 176.258 174.600 -0.348 0.000 1.041 178 S CA 2.712 60.692 58.200 -0.366 0.000 1.026 178 S CB 0.123 63.114 63.200 -0.349 0.000 0.845 178 S HN 0.352 8.249 8.310 -0.486 0.122 0.465 179 R N -0.307 119.926 120.500 -0.445 0.000 2.092 179 R HA -0.239 3.926 4.340 -0.292 0.000 0.226 179 R C 0.920 177.160 176.300 -0.100 0.000 1.140 179 R CA 1.353 57.269 56.100 -0.306 0.000 0.910 179 R CB 0.404 30.500 30.300 -0.339 0.000 0.822 179 R HN -0.514 7.314 8.270 -0.561 0.105 0.433 180 H N -1.412 117.573 119.070 -0.142 0.000 2.355 180 H HA -0.271 4.241 4.556 -0.073 0.000 0.324 180 H C 1.452 176.738 175.328 -0.070 0.000 1.015 180 H CA 0.120 56.114 56.048 -0.090 0.000 1.101 180 H CB -1.322 28.386 29.762 -0.090 0.000 1.555 180 H HN 0.127 8.322 8.280 -0.141 0.000 0.386 181 S N -2.500 113.230 115.700 0.051 0.000 2.522 181 S HA -0.187 4.284 4.470 0.002 0.000 0.227 181 S C -0.230 174.374 174.600 0.006 0.000 0.986 181 S CA 2.568 60.774 58.200 0.011 0.000 0.929 181 S CB 0.029 63.227 63.200 -0.004 0.000 0.769 181 S HN 0.429 8.765 8.310 0.044 0.000 0.529 182 L N -2.560 118.668 121.223 0.009 0.000 2.624 182 L HA 0.119 4.453 4.340 -0.010 0.000 0.222 182 L C 0.977 177.823 176.870 -0.040 0.000 1.046 182 L CA 0.900 55.735 54.840 -0.008 0.000 0.872 182 L CB -0.024 42.040 42.059 0.007 0.000 1.190 182 L HN -0.204 7.998 8.230 0.029 0.045 0.487 183 E N -3.355 116.799 120.200 -0.076 0.000 2.208 183 E HA -0.188 4.092 4.350 -0.117 0.000 0.193 183 E C 0.106 176.591 176.600 -0.191 0.000 0.988 183 E CA 0.652 56.948 56.400 -0.173 0.000 0.828 183 E CB -0.110 29.382 29.700 -0.347 0.000 0.763 183 E HN -0.171 8.164 8.360 -0.043 0.000 0.478 184 Q N 0.330 120.044 119.800 -0.144 0.000 2.315 184 Q HA -0.205 4.064 4.340 -0.119 0.000 0.289 184 Q C -1.028 174.932 176.000 -0.065 0.000 1.044 184 Q CA 1.049 56.797 55.803 -0.092 0.000 0.920 184 Q CB 0.479 29.200 28.738 -0.029 0.000 1.214 184 Q HN -0.443 7.739 8.270 -0.098 0.029 0.392 185 K N 4.912 125.278 120.400 -0.056 0.000 2.316 185 K HA 0.358 4.656 4.320 -0.036 0.000 0.251 185 K C -1.663 174.921 176.600 -0.027 0.000 0.934 185 K CA -2.726 53.537 56.287 -0.040 0.000 0.802 185 K CB 0.824 33.299 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 -0.839 176.452 177.300 -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 32.322 31.700 -0.014 0.000 0.979 187 T N 0.286 114.833 114.554 -0.012 0.000 2.761 187 T HA -0.065 4.278 4.350 -0.011 0.000 0.296 187 T C 0.236 174.930 174.700 -0.009 0.000 0.934 187 T CA 0.547 62.640 62.100 -0.010 0.000 1.091 187 T CB 0.556 69.418 68.868 -0.009 0.000 0.896 187 T HN 0.067 8.300 8.240 -0.012 0.000 0.515 188 D N 8.314 128.709 120.400 -0.009 0.000 2.895 188 D HA 0.144 4.780 4.640 -0.007 0.000 0.258 188 D C -1.483 174.813 176.300 -0.006 0.000 1.311 188 D CA -0.120 53.875 54.000 -0.007 0.000 0.843 188 D CB 0.657 41.453 40.800 -0.007 0.000 1.055 188 D HN 0.222 8.587 8.370 -0.009 0.000 0.486 189 A N -0.251 122.566 122.820 -0.006 0.000 2.475 189 A HA 0.377 4.694 4.320 -0.004 0.000 0.301 189 A C -2.718 174.863 177.584 -0.004 0.000 1.059 189 A CA -1.604 50.431 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 -0.532 7.539 8.150 -0.006 0.076 0.408 190 P HA 0.313 4.730 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 -1.396 61.702 63.100 -0.004 0.000 0.795 190 P CB -0.220 31.478 31.700 -0.003 0.000 1.038 191 P HA 0.100 4.518 4.420 -0.003 0.000 0.235 191 P C -0.763 176.536 177.300 -0.003 0.000 1.765 191 P CA -0.166 62.932 63.100 -0.003 0.000 1.034 191 P CB -1.455 30.243 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 0.055 0.543