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 1owt_1_A DATA FIRST_RESID 124 DATA SEQUENCE SDALLVPDKc KFLHQERMDV cETHLHWHTV AKETcSEKST NLHDYGMLLP DATA SEQUENCE cGIDKFRGVE FVccPL 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 124 S HA 0.000 4.474 4.470 0.006 0.000 0.327 124 S C 0.000 174.606 174.600 0.010 0.000 1.055 124 S CA 0.000 58.204 58.200 0.006 0.000 1.107 124 S CB 0.000 63.204 63.200 0.007 0.000 0.593 125 D N 4.844 125.245 120.400 0.002 0.000 2.688 125 D HA 0.017 4.658 4.640 0.002 0.000 0.228 125 D C -1.082 175.216 176.300 -0.004 0.000 1.116 125 D CA -0.198 53.799 54.000 -0.005 0.000 1.023 125 D CB -1.664 39.124 40.800 -0.021 0.000 1.100 125 D HN 0.214 8.582 8.370 -0.002 0.000 0.487 126 A N 0.867 123.704 122.820 0.030 0.000 2.666 126 A HA 0.049 4.386 4.320 0.028 0.000 0.312 126 A C -0.467 177.183 177.584 0.110 0.000 1.471 126 A CA -0.192 51.881 52.037 0.060 0.000 1.134 126 A CB -0.207 18.840 19.000 0.079 0.000 1.129 126 A HN -0.264 7.852 8.150 0.039 0.057 0.539 127 L N 3.789 124.996 121.223 -0.027 0.000 2.629 127 L HA 0.074 4.300 4.340 -0.191 0.000 0.230 127 L C -1.308 175.396 176.870 -0.277 0.000 1.151 127 L CA 0.333 55.036 54.840 -0.227 0.000 0.924 127 L CB 0.409 42.229 42.059 -0.398 0.000 1.137 127 L HN 0.203 8.400 8.230 -0.056 0.000 0.457 128 L N -4.686 116.533 121.223 -0.008 0.000 2.218 128 L HA 0.275 4.534 4.340 -0.135 0.000 0.243 128 L C -0.965 176.043 176.870 0.229 0.000 1.132 128 L CA -2.505 52.341 54.840 0.010 0.000 1.052 128 L CB 2.738 44.776 42.059 -0.035 0.000 1.599 128 L HN -0.694 7.493 8.230 0.088 0.095 0.468 129 V N 1.869 121.864 119.914 0.136 0.000 2.506 129 V HA -0.162 4.128 4.120 0.168 -0.070 0.296 129 V C -1.228 174.920 176.094 0.090 0.000 1.004 129 V CA 0.584 62.958 62.300 0.122 0.000 1.150 129 V CB -0.700 31.156 31.823 0.056 0.000 0.911 129 V HN 0.369 8.597 8.190 0.064 0.000 0.476 130 P HA 0.094 4.537 4.420 0.039 0.000 0.195 130 P C -0.815 176.487 177.300 0.004 0.000 1.172 130 P CA 0.299 63.414 63.100 0.026 0.000 0.850 130 P CB 0.748 32.433 31.700 -0.024 0.000 0.699 131 D N -0.214 120.176 120.400 -0.016 0.000 2.230 131 D HA -0.061 4.572 4.640 -0.012 0.000 0.274 131 D C 0.884 177.176 176.300 -0.013 0.000 1.222 131 D CA 1.518 55.508 54.000 -0.017 0.000 0.943 131 D CB 0.512 41.294 40.800 -0.029 0.000 0.920 131 D HN 0.101 8.452 8.370 -0.032 0.000 0.300 132 K N -2.767 117.620 120.400 -0.022 0.000 2.358 132 K HA 0.170 4.485 4.320 -0.009 0.000 0.200 132 K C -1.297 175.296 176.600 -0.012 0.000 1.030 132 K CA 0.035 56.312 56.287 -0.016 0.000 1.097 132 K CB 0.390 32.876 32.500 -0.024 0.000 0.862 132 K HN 0.197 8.428 8.250 -0.032 0.000 0.534 133 c N -0.897 117.694 118.600 -0.016 0.000 2.398 133 c HA -0.061 4.513 4.570 0.007 0.000 0.364 133 c C -0.867 173.236 174.090 0.022 0.000 1.219 133 c CA -0.847 55.481 56.329 -0.002 0.000 2.312 133 c CB 0.863 43.361 42.510 -0.020 0.000 2.428 133 c HN -0.326 7.838 8.230 -0.027 0.051 0.564 134 K N 2.593 123.021 120.400 0.046 0.000 2.262 134 K HA 0.204 4.560 4.320 0.061 0.000 0.282 134 K C -1.578 175.086 176.600 0.106 0.000 1.066 134 K CA -0.950 55.374 56.287 0.061 0.000 0.901 134 K CB 1.491 34.018 32.500 0.045 0.000 1.089 134 K HN 0.857 8.996 8.250 0.051 0.140 0.476 135 F N 6.490 126.390 119.950 -0.084 0.000 2.411 135 F HA 0.316 4.949 4.527 -0.138 -0.189 0.350 135 F C -0.446 175.211 175.800 -0.238 0.000 1.114 135 F CA -3.291 54.632 58.000 -0.129 0.000 1.135 135 F CB 1.114 40.080 39.000 -0.057 0.000 1.120 135 F HN 0.402 8.823 8.300 0.201 0.000 0.495 136 L N 9.671 130.714 121.223 -0.300 0.000 2.599 136 L HA 0.204 4.277 4.340 -0.445 0.000 0.241 136 L C -1.783 174.664 176.870 -0.706 0.000 1.207 136 L CA -1.068 53.358 54.840 -0.691 0.000 0.987 136 L CB -0.212 41.067 42.059 -1.300 0.000 1.318 136 L HN 0.979 9.015 8.230 -0.122 0.121 0.458 137 H N 4.773 123.373 119.070 -0.785 0.000 2.908 137 H HA 0.319 4.710 4.556 -0.528 -0.151 0.269 137 H C -0.570 174.525 175.328 -0.388 0.000 1.303 137 H CA -0.619 55.015 56.048 -0.690 0.000 1.341 137 H CB -0.934 28.195 29.762 -1.056 0.000 1.519 137 H HN 0.137 8.039 8.280 -0.631 0.000 0.505 138 Q N 6.043 125.744 119.800 -0.165 0.000 2.331 138 Q HA 0.274 4.599 4.340 -0.025 0.000 0.272 138 Q C -1.476 174.466 176.000 -0.097 0.000 1.062 138 Q CA -0.884 54.867 55.803 -0.086 0.000 0.806 138 Q CB 4.008 32.680 28.738 -0.110 0.000 1.312 138 Q HN 0.587 8.704 8.270 -0.255 0.000 0.431 139 E N 3.068 123.235 120.200 -0.054 0.000 2.167 139 E HA 0.106 4.401 4.350 -0.091 0.000 0.284 139 E C -0.692 175.856 176.600 -0.086 0.000 1.016 139 E CA 0.019 56.382 56.400 -0.062 0.000 0.817 139 E CB 0.778 30.474 29.700 -0.006 0.000 1.080 139 E HN 0.359 8.702 8.360 -0.028 0.000 0.397 140 R N 6.833 127.249 120.500 -0.140 0.000 2.575 140 R HA 0.288 4.566 4.340 -0.103 0.000 0.281 140 R C -0.296 175.952 176.300 -0.086 0.000 1.272 140 R CA -1.849 54.164 56.100 -0.145 0.000 1.417 140 R CB -0.617 29.525 30.300 -0.264 0.000 1.121 140 R HN 0.562 8.632 8.270 -0.181 0.091 0.583 141 M N 6.655 126.235 119.600 -0.033 0.000 2.814 141 M HA -0.077 4.420 4.480 0.029 0.000 0.203 141 M C -1.192 175.116 176.300 0.013 0.000 1.193 141 M CA 1.100 56.404 55.300 0.007 0.000 1.040 141 M CB -1.126 31.481 32.600 0.012 0.000 1.796 141 M HN 0.594 8.863 8.290 -0.034 0.000 0.454 142 D N -1.111 119.291 120.400 0.003 0.000 2.856 142 D HA 0.105 4.757 4.640 0.020 0.000 0.283 142 D C 0.453 176.786 176.300 0.056 0.000 1.051 142 D CA 1.158 55.167 54.000 0.016 0.000 0.965 142 D CB 1.884 42.680 40.800 -0.007 0.000 1.201 142 D HN -0.080 8.120 8.370 -0.026 0.155 0.474 143 V N 0.247 120.204 119.914 0.073 0.000 2.863 143 V HA 0.064 4.288 4.120 0.174 0.000 0.307 143 V C -1.590 174.744 176.094 0.400 0.000 1.061 143 V CA -0.870 61.561 62.300 0.218 0.000 1.024 143 V CB 1.458 33.449 31.823 0.280 0.000 1.049 143 V HN -0.516 7.673 8.190 -0.002 0.000 0.471 144 c N 3.927 122.774 118.600 0.412 0.000 2.919 144 c HA 0.688 5.860 4.570 0.511 -0.295 0.337 144 c C -1.512 172.609 174.090 0.051 0.000 1.039 144 c CA -1.726 54.796 56.329 0.322 0.000 1.373 144 c CB 0.257 42.857 42.510 0.150 0.000 1.843 144 c HN 0.295 8.706 8.230 0.303 0.000 0.493 145 E N 5.993 126.020 120.200 -0.290 0.000 2.431 145 E HA 0.401 4.571 4.350 -0.299 0.000 0.268 145 E C -1.357 174.915 176.600 -0.547 0.000 0.953 145 E CA -2.512 53.503 56.400 -0.642 0.000 0.810 145 E CB 5.567 34.536 29.700 -1.218 0.000 1.369 145 E HN -0.147 8.156 8.360 -0.096 0.000 0.440 146 T N 1.165 115.525 114.554 -0.323 0.000 2.813 146 T HA 0.265 4.895 4.350 0.020 -0.268 0.297 146 T C 1.232 175.861 174.700 -0.118 0.000 1.036 146 T CA 1.115 63.151 62.100 -0.107 0.000 1.044 146 T CB 0.850 69.682 68.868 -0.061 0.000 0.993 146 T HN 0.613 8.713 8.240 -0.234 0.000 0.535 147 H N 3.039 122.143 119.070 0.056 0.000 2.426 147 H HA -0.367 4.188 4.556 -0.000 0.000 0.298 147 H C 1.931 177.249 175.328 -0.017 0.000 1.107 147 H CA 4.655 60.719 56.048 0.027 0.000 1.298 147 H CB 0.133 29.938 29.762 0.071 0.000 1.377 147 H HN 0.310 8.804 8.280 0.357 0.000 0.519 148 L N -3.107 118.142 121.223 0.042 0.000 2.109 148 L HA -0.312 3.975 4.340 -0.089 0.000 0.207 148 L C 1.380 178.203 176.870 -0.079 0.000 1.086 148 L CA 3.212 58.006 54.840 -0.077 0.000 0.760 148 L CB -0.116 41.848 42.059 -0.159 0.000 0.910 148 L HN -0.032 8.193 8.230 0.041 0.029 0.437 149 H N 0.390 119.342 119.070 -0.196 0.000 2.293 149 H HA -0.364 4.120 4.556 -0.121 0.000 0.300 149 H C 2.025 177.357 175.328 0.007 0.000 1.082 149 H CA 4.352 60.273 56.048 -0.211 0.000 1.308 149 H CB 0.210 29.688 29.762 -0.475 0.000 1.375 149 H HN -0.506 7.592 8.280 -0.144 0.095 0.495 150 W N -3.125 118.225 121.300 0.084 0.000 2.374 150 W HA -0.461 4.162 4.660 -0.061 0.000 0.288 150 W C 1.874 178.309 176.519 -0.140 0.000 1.218 150 W CA 2.374 59.683 57.345 -0.059 0.000 1.245 150 W CB -0.029 29.362 29.460 -0.115 0.000 1.126 150 W HN -0.358 7.668 8.180 -0.257 0.000 0.545 151 H N 0.863 119.927 119.070 -0.009 0.000 2.353 151 H HA -0.411 3.990 4.556 -0.259 0.000 0.300 151 H C 2.258 177.465 175.328 -0.203 0.000 1.090 151 H CA 3.933 59.854 56.048 -0.211 0.000 1.327 151 H CB 0.395 29.971 29.762 -0.310 0.000 1.383 151 H HN -0.424 7.861 8.280 0.179 0.102 0.508 152 T N 2.028 116.662 114.554 0.133 0.000 2.737 152 T HA -0.376 4.031 4.350 0.095 0.000 0.265 152 T C 2.062 176.779 174.700 0.028 0.000 1.038 152 T CA 4.923 67.069 62.100 0.077 0.000 1.144 152 T CB -0.118 68.778 68.868 0.047 0.000 0.866 152 T HN -0.070 8.163 8.240 0.129 0.084 0.434 153 V N 3.381 123.345 119.914 0.083 0.000 2.332 153 V HA -0.276 4.089 4.120 0.050 -0.214 0.248 153 V C 2.491 178.481 176.094 -0.173 0.000 1.055 153 V CA 3.347 65.668 62.300 0.035 0.000 1.038 153 V CB -1.629 30.289 31.823 0.158 0.000 0.651 153 V HN 0.510 8.704 8.190 0.186 0.108 0.450 154 A N -0.153 122.411 122.820 -0.427 0.000 1.858 154 A HA -0.411 2.997 4.320 -1.520 0.000 0.216 154 A C 1.527 178.690 177.584 -0.702 0.000 1.190 154 A CA 3.713 55.018 52.037 -1.220 0.000 0.617 154 A CB -0.836 17.127 19.000 -1.729 0.000 0.827 154 A HN 0.519 8.386 8.150 -0.271 0.120 0.443 155 K N -1.319 118.857 120.400 -0.373 0.000 2.057 155 K HA -0.384 3.869 4.320 -0.111 0.000 0.207 155 K C 2.171 178.739 176.600 -0.054 0.000 1.049 155 K CA 3.354 59.553 56.287 -0.146 0.000 0.931 155 K CB -0.040 32.421 32.500 -0.065 0.000 0.714 155 K HN 0.009 7.940 8.250 -0.346 0.111 0.440 156 E N -0.899 119.272 120.200 -0.048 0.000 2.038 156 E HA -0.362 3.995 4.350 0.011 0.000 0.195 156 E C 2.447 179.057 176.600 0.016 0.000 1.000 156 E CA 3.421 59.820 56.400 -0.002 0.000 0.803 156 E CB -0.091 29.616 29.700 0.010 0.000 0.750 156 E HN 0.605 8.802 8.360 -0.069 0.122 0.448 157 T N 1.661 116.222 114.554 0.011 0.000 2.699 157 T HA -0.367 4.020 4.350 0.063 0.000 0.268 157 T C 1.644 176.410 174.700 0.110 0.000 1.036 157 T CA 4.857 67.001 62.100 0.073 0.000 1.147 157 T CB -0.056 68.890 68.868 0.130 0.000 0.862 157 T HN -0.107 8.110 8.240 -0.039 0.000 0.446 158 c N 0.675 119.353 118.600 0.129 0.000 2.500 158 c HA -0.041 4.620 4.570 0.151 0.000 0.279 158 c C 2.475 176.618 174.090 0.087 0.000 1.288 158 c CA 2.710 59.125 56.329 0.144 0.000 1.710 158 c CB -1.004 41.629 42.510 0.204 0.000 2.052 158 c HN -0.481 7.794 8.230 0.090 0.009 0.488 159 S N 0.701 116.439 115.700 0.064 0.000 2.419 159 S HA -0.116 4.565 4.470 0.053 -0.179 0.233 159 S C 1.490 176.115 174.600 0.042 0.000 1.016 159 S CA 2.828 61.057 58.200 0.049 0.000 0.974 159 S CB -0.409 62.814 63.200 0.039 0.000 0.786 159 S HN 0.471 8.696 8.310 0.055 0.118 0.492 160 E N -0.882 119.343 120.200 0.042 0.000 2.204 160 E HA -0.203 4.166 4.350 0.031 0.000 0.194 160 E C 0.290 176.912 176.600 0.037 0.000 0.989 160 E CA 1.628 58.049 56.400 0.036 0.000 0.824 160 E CB 0.270 29.991 29.700 0.037 0.000 0.756 160 E HN 0.008 8.270 8.360 0.047 0.126 0.477 161 K N -0.703 119.723 120.400 0.045 0.000 2.779 161 K HA 0.015 4.356 4.320 0.034 0.000 0.272 161 K C -1.090 175.533 176.600 0.039 0.000 0.983 161 K CA -0.427 55.884 56.287 0.041 0.000 1.543 161 K CB 1.407 33.936 32.500 0.049 0.000 2.262 161 K HN -0.454 7.676 8.250 0.053 0.152 0.837 162 S N -1.533 114.190 115.700 0.039 0.000 2.383 162 S HA 0.312 4.801 4.470 0.033 0.000 0.227 162 S C -1.074 173.550 174.600 0.041 0.000 1.261 162 S CA -0.455 57.766 58.200 0.035 0.000 1.262 162 S CB -0.453 62.763 63.200 0.027 0.000 0.992 162 S HN 0.026 8.361 8.310 0.041 0.000 0.491 163 T N -1.219 113.367 114.554 0.053 0.000 2.868 163 T HA 0.766 5.332 4.350 0.052 -0.185 0.306 163 T C -2.323 172.422 174.700 0.076 0.000 1.224 163 T CA -1.517 60.622 62.100 0.064 0.000 1.012 163 T CB 3.519 72.435 68.868 0.080 0.000 1.221 163 T HN -0.350 7.870 8.240 0.056 0.053 0.499 164 N N -0.628 118.122 118.700 0.084 0.000 2.258 164 N HA 0.354 5.147 4.740 0.089 0.000 0.299 164 N C -1.316 174.275 175.510 0.136 0.000 1.047 164 N CA -1.318 51.789 53.050 0.096 0.000 0.814 164 N CB 3.144 41.680 38.487 0.081 0.000 1.413 164 N HN 0.315 8.741 8.380 0.077 0.000 0.478 165 L N 2.167 123.476 121.223 0.143 0.000 2.410 165 L HA -0.246 4.234 4.340 0.234 0.000 0.273 165 L C -0.892 176.122 176.870 0.239 0.000 1.144 165 L CA 1.195 56.148 54.840 0.189 0.000 0.863 165 L CB -0.426 41.691 42.059 0.096 0.000 1.140 165 L HN 0.690 8.985 8.230 0.108 0.000 0.463 166 H N 5.616 124.757 119.070 0.119 0.000 2.408 166 H HA 0.208 4.824 4.556 0.100 0.000 0.271 166 H C -0.011 175.306 175.328 -0.019 0.000 0.957 166 H CA 1.205 57.292 56.048 0.066 0.000 1.170 166 H CB 3.399 33.168 29.762 0.011 0.000 1.458 166 H HN 0.730 9.169 8.280 0.265 0.000 0.491 167 D N 2.275 122.611 120.400 -0.107 0.000 2.462 167 D HA 0.281 4.572 4.640 -0.583 0.000 0.249 167 D C -1.184 175.034 176.300 -0.138 0.000 1.117 167 D CA -1.096 52.716 54.000 -0.313 0.000 0.900 167 D CB -0.784 39.854 40.800 -0.269 0.000 1.039 167 D HN -0.602 7.815 8.370 0.077 0.000 0.516 168 Y N 0.809 121.094 120.300 -0.024 0.000 2.320 168 Y HA 0.287 5.048 4.550 0.180 -0.103 0.324 168 Y C -0.807 175.124 175.900 0.052 0.000 1.190 168 Y CA -1.586 56.535 58.100 0.035 0.000 1.215 168 Y CB 1.669 40.037 38.460 -0.152 0.000 1.221 168 Y HN -0.576 6.998 8.280 -1.177 0.000 0.486 169 G N 0.265 109.186 108.800 0.202 0.000 2.706 169 G HA2 0.190 4.212 3.960 0.102 0.000 0.297 169 G HA3 0.190 4.471 3.960 0.059 -0.285 0.297 169 G C -2.290 172.569 174.900 -0.068 0.000 1.403 169 G CA -0.793 44.351 45.100 0.073 0.000 0.954 169 G HN -0.110 8.276 8.290 0.276 0.069 0.500 170 M N 2.574 122.033 119.600 -0.235 0.000 2.197 170 M HA 0.464 5.027 4.480 -0.222 -0.216 0.301 170 M C -1.307 174.851 176.300 -0.238 0.000 0.987 170 M CA -1.720 53.336 55.300 -0.407 0.000 0.921 170 M CB 2.576 34.520 32.600 -1.094 0.000 1.569 170 M HN 0.226 8.425 8.290 -0.151 0.000 0.431 171 L N -0.590 120.628 121.223 -0.008 0.000 2.558 171 L HA 0.342 4.822 4.340 0.232 0.000 0.260 171 L C 0.353 177.419 176.870 0.327 0.000 1.130 171 L CA -2.476 52.466 54.840 0.170 0.000 1.049 171 L CB 1.336 43.444 42.059 0.081 0.000 1.758 171 L HN -0.731 7.299 8.230 -0.052 0.168 0.555 172 L N -2.641 118.722 121.223 0.233 0.000 3.943 172 L HA -0.270 4.156 4.340 0.145 0.000 0.529 172 L C -2.483 174.527 176.870 0.233 0.000 1.173 172 L CA -0.464 54.489 54.840 0.189 0.000 0.737 172 L CB -2.047 40.086 42.059 0.124 0.000 1.321 172 L HN 0.669 9.009 8.230 0.185 0.000 0.794 173 P HA -0.135 4.204 4.420 -0.316 -0.109 0.264 173 P C -0.595 176.672 177.300 -0.055 0.000 1.183 173 P CA 0.519 63.579 63.100 -0.065 0.000 0.763 173 P CB 0.175 31.808 31.700 -0.111 0.000 0.807 174 c N 4.274 122.805 118.600 -0.116 0.000 2.628 174 c HA 0.474 5.042 4.570 -0.003 0.000 0.393 174 c C -0.064 173.979 174.090 -0.079 0.000 1.328 174 c CA -0.817 55.490 56.329 -0.036 0.000 2.079 174 c CB 1.264 43.802 42.510 0.046 0.000 2.663 174 c HN 0.805 8.748 8.230 -0.269 0.125 0.557 175 G N -0.033 108.672 108.800 -0.158 0.000 3.058 175 G HA2 0.341 4.248 3.960 -0.088 0.000 0.282 175 G HA3 0.341 4.240 3.960 -0.101 0.000 0.282 175 G C -0.822 173.973 174.900 -0.176 0.000 1.248 175 G CA -0.428 44.596 45.100 -0.128 0.000 0.822 175 G HN -0.335 7.690 8.290 -0.258 0.110 0.579 176 I N -1.527 118.972 120.570 -0.118 0.000 2.439 176 I HA -0.060 4.050 4.170 -0.100 0.000 0.251 176 I C 0.199 176.246 176.117 -0.117 0.000 1.139 176 I CA 2.192 63.432 61.300 -0.100 0.000 1.438 176 I CB -0.107 37.861 38.000 -0.052 0.000 1.085 176 I HN 0.238 8.396 8.210 -0.087 0.000 0.427 177 D N -4.073 116.257 120.400 -0.117 0.000 2.514 177 D HA -0.009 4.641 4.640 0.018 0.000 0.225 177 D C -0.831 175.431 176.300 -0.064 0.000 1.159 177 D CA -0.247 53.728 54.000 -0.042 0.000 0.823 177 D CB 1.432 42.237 40.800 0.009 0.000 1.097 177 D HN -0.022 8.261 8.370 -0.112 0.021 0.519 178 K N -1.119 119.161 120.400 -0.200 0.000 2.098 178 K HA 0.674 5.130 4.320 -0.007 -0.140 0.258 178 K C -0.670 175.751 176.600 -0.298 0.000 0.973 178 K CA -0.550 55.659 56.287 -0.130 0.000 0.898 178 K CB 1.874 34.330 32.500 -0.073 0.000 1.057 178 K HN -0.647 7.386 8.250 -0.206 0.093 0.447 179 F N -0.505 119.555 119.950 0.184 0.000 2.790 179 F HA 0.316 5.145 4.527 0.232 -0.163 0.337 179 F C -0.730 175.422 175.800 0.587 0.000 1.163 179 F CA -0.772 57.440 58.000 0.353 0.000 0.997 179 F CB 4.306 43.543 39.000 0.395 0.000 1.437 179 F HN 0.755 9.257 8.300 0.337 0.000 0.512 180 R N -3.929 116.924 120.500 0.588 0.000 2.582 180 R HA 0.467 5.121 4.340 0.317 -0.124 0.285 180 R C -0.216 176.035 176.300 -0.081 0.000 0.940 180 R CA -0.183 56.064 56.100 0.244 0.000 1.072 180 R CB 3.588 33.978 30.300 0.151 0.000 1.527 180 R HN 0.194 8.797 8.270 0.554 0.000 0.538 181 G N -1.559 107.243 108.800 0.003 0.000 2.454 181 G HA2 0.639 4.482 3.960 -0.196 0.000 0.329 181 G HA3 0.639 4.810 3.960 -0.047 -0.240 0.329 181 G C -1.370 173.397 174.900 -0.220 0.000 1.177 181 G CA -1.470 43.551 45.100 -0.131 0.000 0.951 181 G HN -0.185 8.161 8.290 0.228 0.081 0.485 182 V N -1.359 118.420 119.914 -0.226 0.000 2.668 182 V HA 0.482 4.797 4.120 -0.089 -0.249 0.304 182 V C -1.945 174.094 176.094 -0.092 0.000 1.071 182 V CA -1.534 60.709 62.300 -0.095 0.000 0.894 182 V CB 3.064 34.888 31.823 0.003 0.000 1.008 182 V HN 0.372 8.430 8.190 -0.220 0.000 0.425 183 E N 5.321 125.500 120.200 -0.036 0.000 2.675 183 E HA 0.492 4.733 4.350 -0.364 -0.109 0.236 183 E C -1.364 175.492 176.600 0.427 0.000 1.059 183 E CA -1.936 54.396 56.400 -0.113 0.000 0.775 183 E CB 0.614 30.032 29.700 -0.470 0.000 1.356 183 E HN 0.769 9.026 8.360 0.047 0.132 0.403 184 F N -1.071 119.033 119.950 0.258 0.000 2.480 184 F HA 0.652 5.561 4.527 0.199 -0.263 0.329 184 F C -1.492 174.503 175.800 0.324 0.000 1.091 184 F CA -3.594 54.553 58.000 0.245 0.000 0.972 184 F CB 2.575 41.652 39.000 0.127 0.000 1.150 184 F HN -0.331 7.800 8.300 -0.281 0.000 0.467 185 V N 1.833 121.884 119.914 0.229 0.000 2.313 185 V HA 0.662 5.028 4.120 0.124 -0.171 0.278 185 V C -0.573 175.610 176.094 0.149 0.000 1.017 185 V CA -1.198 61.145 62.300 0.072 0.000 0.823 185 V CB 0.277 31.963 31.823 -0.228 0.000 1.010 185 V HN 0.237 8.423 8.190 0.198 0.122 0.443 186 c N 4.144 122.843 118.600 0.165 0.000 2.351 186 c HA 0.971 5.841 4.570 0.168 -0.200 0.326 186 c C 0.476 174.621 174.090 0.092 0.000 1.272 186 c CA -3.477 52.948 56.329 0.159 0.000 1.650 186 c CB 0.221 42.855 42.510 0.207 0.000 2.257 186 c HN 0.940 9.168 8.230 0.149 0.091 0.505 187 c N 4.558 123.196 118.600 0.064 0.000 2.398 187 c HA 0.550 5.134 4.570 0.023 0.000 0.364 187 c C -1.586 172.522 174.090 0.031 0.000 1.219 187 c CA -1.452 54.893 56.329 0.026 0.000 2.312 187 c CB 1.866 44.368 42.510 -0.014 0.000 2.428 187 c HN 0.530 8.806 8.230 0.076 0.000 0.564 188 P HA 0.436 5.116 4.420 0.030 -0.242 0.271 188 P C -1.614 175.695 177.300 0.016 0.000 1.226 188 P CA 0.050 63.163 63.100 0.021 0.000 0.765 188 P CB 0.224 31.933 31.700 0.015 0.000 0.835 189 L N 0.000 121.236 121.223 0.022 0.000 2.949 189 L HA 0.000 4.347 4.340 0.012 0.000 0.249 189 L CA 0.000 54.851 54.840 0.018 0.000 0.813 189 L CB 0.000 42.073 42.059 0.024 0.000 0.961 189 L HN 0.000 8.107 8.230 0.027 0.139 0.502