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 1svf_1_C DATA FIRST_RESID 122 DATA SEQUENCE TAAVALVKAN ENAAAILNLK NAIQKTNAAV ADVVQATQSL GTAVQAVQDH DATA SEQUENCE INSVVSPAIT AA 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 122 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 122 T C 0.000 174.700 174.700 -0.000 0.000 1.109 122 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 122 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 123 A N 1.481 124.301 122.820 -0.000 0.000 2.067 123 A HA 0.365 4.685 4.320 -0.000 0.000 0.219 123 A C 2.330 179.914 177.584 -0.000 0.000 1.158 123 A CA 2.137 54.174 52.037 -0.000 0.000 0.661 123 A CB -0.821 18.179 19.000 -0.000 0.000 0.801 123 A HN 1.094 9.244 8.150 -0.000 0.000 0.452 124 A N -0.483 122.337 122.820 -0.000 0.000 1.854 124 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 124 A C 2.165 179.749 177.584 -0.000 0.000 1.192 124 A CA 1.548 53.585 52.037 -0.000 0.000 0.611 124 A CB -0.939 18.061 19.000 -0.000 0.000 0.832 124 A HN 0.345 8.495 8.150 -0.000 0.000 0.442 125 V N 0.202 120.116 119.914 -0.000 0.000 2.332 125 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 125 V C 3.053 179.147 176.094 -0.000 0.000 1.055 125 V CA 2.012 64.312 62.300 -0.000 0.000 1.038 125 V CB -1.303 30.520 31.823 -0.000 0.000 0.651 125 V HN 0.614 8.804 8.190 -0.000 0.000 0.450 126 A N -0.185 122.635 122.820 -0.000 0.000 1.877 126 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 126 A C 2.173 179.757 177.584 -0.000 0.000 1.186 126 A CA 2.155 54.192 52.037 -0.000 0.000 0.620 126 A CB -0.611 18.389 19.000 -0.000 0.000 0.822 126 A HN 0.449 8.599 8.150 -0.000 0.000 0.443 127 L N -0.064 121.159 121.223 -0.000 0.000 2.046 127 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 127 L C 2.403 179.273 176.870 -0.000 0.000 1.077 127 L CA 1.845 56.685 54.840 -0.000 0.000 0.747 127 L CB -0.533 41.526 42.059 -0.000 0.000 0.896 127 L HN 0.159 8.389 8.230 -0.000 0.000 0.432 128 V N -0.220 119.694 119.914 -0.000 0.000 2.261 128 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 128 V C 2.597 178.691 176.094 -0.000 0.000 1.047 128 V CA 2.194 64.494 62.300 -0.000 0.000 1.015 128 V CB -0.668 31.155 31.823 -0.000 0.000 0.642 128 V HN 0.454 8.644 8.190 -0.000 0.000 0.446 129 K N 0.039 120.439 120.400 -0.000 0.000 2.097 129 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 129 K C 2.297 178.897 176.600 -0.000 0.000 1.049 129 K CA 1.449 57.736 56.287 -0.000 0.000 0.933 129 K CB -0.433 32.067 32.500 -0.000 0.000 0.717 129 K HN 0.487 8.737 8.250 -0.000 0.000 0.442 130 A N 1.976 124.796 122.820 -0.000 0.000 1.902 130 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 130 A C 1.794 179.378 177.584 -0.000 0.000 1.181 130 A CA 1.666 53.703 52.037 -0.000 0.000 0.623 130 A CB -0.436 18.564 19.000 -0.000 0.000 0.818 130 A HN 0.244 8.394 8.150 -0.000 0.000 0.443 131 N N -0.053 118.647 118.700 -0.000 0.000 2.216 131 N HA -0.104 4.636 4.740 -0.000 0.000 0.183 131 N C 1.593 177.102 175.510 -0.000 0.000 1.017 131 N CA 1.355 54.404 53.050 -0.000 0.000 0.861 131 N CB -0.373 38.114 38.487 -0.000 0.000 0.986 131 N HN 0.655 9.035 8.380 -0.000 0.000 0.428 132 E N 0.682 120.882 120.200 -0.000 0.000 2.150 132 E HA -0.058 4.292 4.350 -0.000 0.000 0.193 132 E C 1.157 177.757 176.600 -0.000 0.000 0.985 132 E CA 0.593 56.992 56.400 -0.000 0.000 0.814 132 E CB -0.046 29.654 29.700 -0.000 0.000 0.752 132 E HN 0.335 8.695 8.360 -0.000 0.000 0.466 133 N N 0.946 119.645 118.700 -0.000 0.000 2.270 133 N HA -0.083 4.657 4.740 -0.000 0.000 0.181 133 N C 1.700 177.210 175.510 -0.000 0.000 1.016 133 N CA 1.063 54.113 53.050 -0.000 0.000 0.870 133 N CB -0.212 38.275 38.487 -0.000 0.000 0.979 133 N HN 0.115 8.495 8.380 -0.000 0.000 0.431 134 A N 0.982 123.802 122.820 -0.000 0.000 1.933 134 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 134 A C 2.344 179.928 177.584 -0.000 0.000 1.175 134 A CA 1.762 53.799 52.037 -0.000 0.000 0.628 134 A CB -0.667 18.333 19.000 -0.000 0.000 0.814 134 A HN 0.299 8.449 8.150 -0.000 0.000 0.444 135 A N -0.159 122.661 122.820 -0.000 0.000 1.898 135 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 135 A C 2.478 180.062 177.584 -0.000 0.000 1.181 135 A CA 1.922 53.959 52.037 -0.000 0.000 0.620 135 A CB -0.919 18.081 19.000 -0.000 0.000 0.819 135 A HN 1.009 9.159 8.150 -0.000 0.000 0.442 136 A N -0.115 122.705 122.820 -0.000 0.000 1.930 136 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 136 A C 2.088 179.672 177.584 -0.000 0.000 1.175 136 A CA 1.416 53.453 52.037 -0.000 0.000 0.627 136 A CB -0.580 18.420 19.000 -0.000 0.000 0.815 136 A HN 0.483 8.633 8.150 -0.000 0.000 0.443 137 I N -0.235 120.335 120.570 -0.000 0.000 2.264 137 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 137 I C 2.317 178.434 176.117 -0.000 0.000 1.111 137 I CA 1.065 62.365 61.300 -0.000 0.000 1.382 137 I CB -0.247 37.752 38.000 -0.000 0.000 1.060 137 I HN 0.316 8.526 8.210 -0.000 0.000 0.418 138 L N 0.206 121.428 121.223 -0.000 0.000 2.046 138 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 138 L C 2.267 179.137 176.870 -0.000 0.000 1.077 138 L CA 1.209 56.049 54.840 -0.000 0.000 0.747 138 L CB -0.724 41.335 42.059 -0.000 0.000 0.896 138 L HN 0.344 8.574 8.230 -0.000 0.000 0.432 139 N N 0.123 118.822 118.700 -0.000 0.000 2.188 139 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 139 N C 1.976 177.486 175.510 -0.000 0.000 1.018 139 N CA 1.112 54.162 53.050 -0.000 0.000 0.858 139 N CB -0.142 38.345 38.487 -0.000 0.000 0.989 139 N HN 0.309 8.689 8.380 -0.000 0.000 0.426 140 L N 1.236 122.459 121.223 -0.000 0.000 2.046 140 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 140 L C 2.546 179.416 176.870 -0.000 0.000 1.077 140 L CA 1.146 55.986 54.840 -0.000 0.000 0.747 140 L CB -0.334 41.725 42.059 -0.000 0.000 0.896 140 L HN 0.163 8.393 8.230 -0.000 0.000 0.432 141 K N 0.201 120.601 120.400 -0.000 0.000 2.026 141 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 141 K C 1.924 178.523 176.600 -0.000 0.000 1.048 141 K CA 1.614 57.901 56.287 -0.000 0.000 0.929 141 K CB -0.003 32.497 32.500 -0.000 0.000 0.713 141 K HN 0.264 8.514 8.250 -0.000 0.000 0.439 142 N N 0.800 119.500 118.700 -0.000 0.000 2.166 142 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 142 N C 1.690 177.200 175.510 -0.000 0.000 1.019 142 N CA 1.340 54.390 53.050 -0.000 0.000 0.856 142 N CB -0.373 38.114 38.487 -0.000 0.000 0.993 142 N HN 0.335 8.715 8.380 -0.000 0.000 0.426 143 A N 1.327 124.147 122.820 -0.000 0.000 1.877 143 A HA -0.058 4.262 4.320 -0.000 0.000 0.216 143 A C 2.313 179.897 177.584 -0.000 0.000 1.186 143 A CA 0.946 52.983 52.037 -0.000 0.000 0.620 143 A CB -0.678 18.322 19.000 -0.000 0.000 0.822 143 A HN 0.213 8.363 8.150 -0.000 0.000 0.443 144 I N -0.538 120.032 120.570 -0.000 0.000 2.286 144 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 144 I C 2.741 178.858 176.117 -0.000 0.000 1.115 144 I CA 1.371 62.671 61.300 -0.000 0.000 1.392 144 I CB -0.458 37.542 38.000 -0.000 0.000 1.065 144 I HN 0.436 8.646 8.210 -0.000 0.000 0.418 145 Q N 0.615 120.415 119.800 -0.000 0.000 2.084 145 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 145 Q C 2.193 178.193 176.000 -0.000 0.000 0.978 145 Q CA 1.212 57.015 55.803 -0.000 0.000 0.844 145 Q CB -0.006 28.732 28.738 -0.000 0.000 0.898 145 Q HN 0.342 8.612 8.270 -0.000 0.000 0.426 146 K N -0.154 120.246 120.400 -0.000 0.000 2.103 146 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 146 K C 2.103 178.703 176.600 -0.000 0.000 1.052 146 K CA 1.176 57.463 56.287 -0.000 0.000 0.945 146 K CB -0.511 31.988 32.500 -0.000 0.000 0.722 146 K HN 0.177 8.427 8.250 -0.000 0.000 0.443 147 T N 2.121 116.675 114.554 -0.000 0.000 2.746 147 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 147 T C 1.595 176.295 174.700 -0.000 0.000 1.039 147 T CA 1.275 63.375 62.100 -0.000 0.000 1.142 147 T CB -0.165 68.702 68.868 -0.000 0.000 0.866 147 T HN 0.173 8.413 8.240 -0.000 0.000 0.444 148 N N 1.494 120.194 118.700 -0.000 0.000 2.166 148 N HA 0.009 4.749 4.740 -0.000 0.000 0.186 148 N C 2.082 177.592 175.510 -0.000 0.000 1.019 148 N CA 1.264 54.314 53.050 -0.000 0.000 0.856 148 N CB -0.616 37.871 38.487 -0.000 0.000 0.993 148 N HN 0.429 8.809 8.380 -0.000 0.000 0.426 149 A N 0.824 123.644 122.820 -0.000 0.000 1.933 149 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 149 A C 2.339 179.922 177.584 -0.000 0.000 1.175 149 A CA 1.879 53.916 52.037 -0.000 0.000 0.628 149 A CB -0.789 18.210 19.000 -0.000 0.000 0.814 149 A HN 0.314 8.464 8.150 -0.000 0.000 0.444 150 A N -0.530 122.290 122.820 -0.000 0.000 1.902 150 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 150 A C 2.208 179.792 177.584 -0.001 0.000 1.181 150 A CA 1.767 53.804 52.037 -0.001 0.000 0.623 150 A CB -0.903 18.096 19.000 -0.001 0.000 0.818 150 A HN 0.404 8.554 8.150 -0.000 0.000 0.443 151 V N -0.081 119.833 119.914 -0.000 0.000 2.343 151 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 151 V C 3.027 179.121 176.094 -0.000 0.000 1.051 151 V CA 1.834 64.134 62.300 -0.000 0.000 1.036 151 V CB -1.272 30.551 31.823 -0.000 0.000 0.654 151 V HN 0.607 8.797 8.190 -0.000 0.000 0.451 152 A N -0.197 122.623 122.820 -0.000 0.000 1.933 152 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 152 A C 2.025 179.609 177.584 -0.000 0.000 1.175 152 A CA 1.976 54.013 52.037 -0.000 0.000 0.628 152 A CB -0.560 18.439 19.000 -0.000 0.000 0.814 152 A HN 0.538 8.688 8.150 -0.000 0.000 0.444 153 D N -0.200 120.199 120.400 -0.001 0.000 2.117 153 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 153 D C 2.091 178.391 176.300 -0.001 0.000 0.987 153 D CA 1.554 55.554 54.000 -0.001 0.000 0.829 153 D CB -0.351 40.449 40.800 -0.001 0.000 0.961 153 D HN 0.239 8.609 8.370 -0.000 0.000 0.460 154 V N 0.860 120.773 119.914 -0.001 0.000 2.407 154 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 154 V C 2.682 178.775 176.094 -0.001 0.000 1.055 154 V CA 0.848 63.148 62.300 -0.001 0.000 1.049 154 V CB -0.415 31.408 31.823 -0.001 0.000 0.662 154 V HN 0.041 8.231 8.190 -0.000 0.000 0.455 155 V N -0.256 119.657 119.914 -0.000 0.000 2.295 155 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 155 V C 2.508 178.601 176.094 -0.000 0.000 1.049 155 V CA 2.157 64.457 62.300 -0.000 0.000 1.024 155 V CB -0.676 31.147 31.823 -0.000 0.000 0.648 155 V HN 0.593 8.783 8.190 -0.000 0.000 0.447 156 Q N -0.401 119.399 119.800 -0.000 0.000 2.124 156 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 156 Q C 2.416 178.415 176.000 -0.001 0.000 0.977 156 Q CA 1.705 57.508 55.803 -0.001 0.000 0.850 156 Q CB -0.405 28.332 28.738 -0.001 0.000 0.901 156 Q HN 0.685 8.955 8.270 -0.000 0.000 0.429 157 A N 0.589 123.408 122.820 -0.001 0.000 1.902 157 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 157 A C 2.254 179.837 177.584 -0.001 0.000 1.181 157 A CA 1.882 53.919 52.037 -0.001 0.000 0.623 157 A CB -0.898 18.101 19.000 -0.002 0.000 0.818 157 A HN 0.322 8.472 8.150 -0.000 0.000 0.443 158 T N -0.422 114.132 114.554 -0.001 0.000 2.746 158 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 158 T C 2.075 176.775 174.700 -0.000 0.000 1.039 158 T CA 1.629 63.728 62.100 -0.001 0.000 1.142 158 T CB -0.269 68.599 68.868 -0.000 0.000 0.866 158 T HN 0.666 8.906 8.240 -0.000 0.000 0.444 159 Q N 0.697 120.497 119.800 -0.000 0.000 2.084 159 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 159 Q C 2.397 178.397 176.000 -0.000 0.000 0.978 159 Q CA 1.585 57.388 55.803 0.000 0.000 0.844 159 Q CB -0.166 28.573 28.738 0.000 0.000 0.898 159 Q HN 0.402 8.672 8.270 -0.000 0.000 0.426 160 S N 0.640 116.339 115.700 -0.001 0.000 2.382 160 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 160 S C 1.712 176.311 174.600 -0.002 0.000 1.027 160 S CA 0.926 59.125 58.200 -0.001 0.000 0.991 160 S CB -0.246 62.953 63.200 -0.002 0.000 0.823 160 S HN 0.341 8.651 8.310 -0.000 0.000 0.469 161 L N 1.982 123.204 121.223 -0.002 0.000 2.093 161 L HA 0.090 4.430 4.340 -0.000 0.000 0.208 161 L C 2.263 179.133 176.870 -0.001 0.000 1.085 161 L CA 1.696 56.534 54.840 -0.002 0.000 0.755 161 L CB -1.334 40.724 42.059 -0.002 0.000 0.904 161 L HN 0.315 8.545 8.230 -0.000 0.000 0.435 162 G N -2.062 106.738 108.800 0.000 0.000 2.422 162 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 162 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 162 G C 1.454 176.355 174.900 0.002 0.000 1.146 162 G CA 1.163 46.264 45.100 0.001 0.000 0.769 162 G HN 0.406 8.696 8.290 -0.000 0.000 0.547 163 T N 1.543 116.098 114.554 0.002 0.000 2.788 163 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 163 T C 2.802 177.504 174.700 0.002 0.000 1.044 163 T CA 1.407 63.509 62.100 0.002 0.000 1.139 163 T CB -0.289 68.580 68.868 0.002 0.000 0.867 163 T HN 0.371 8.611 8.240 -0.000 0.000 0.454 164 A N 0.938 123.757 122.820 -0.001 0.000 1.902 164 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 164 A C 2.563 180.147 177.584 -0.001 0.000 1.181 164 A CA 1.248 53.283 52.037 -0.004 0.000 0.623 164 A CB -0.948 18.047 19.000 -0.008 0.000 0.818 164 A HN 0.357 8.507 8.150 -0.000 0.000 0.443 165 V N -0.035 119.879 119.914 0.001 0.000 2.407 165 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 165 V C 2.734 178.835 176.094 0.011 0.000 1.055 165 V CA 2.315 64.618 62.300 0.005 0.000 1.049 165 V CB -0.727 31.099 31.823 0.004 0.000 0.662 165 V HN 0.722 8.912 8.190 -0.000 0.000 0.455 166 Q N 0.888 120.694 119.800 0.010 0.000 2.084 166 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 166 Q C 2.107 178.120 176.000 0.022 0.000 0.978 166 Q CA 2.230 58.041 55.803 0.014 0.000 0.844 166 Q CB -0.606 28.139 28.738 0.011 0.000 0.898 166 Q HN 0.578 8.848 8.270 -0.000 0.000 0.426 167 A N -0.632 122.200 122.820 0.020 0.000 1.972 167 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 167 A C 2.254 179.868 177.584 0.050 0.000 1.169 167 A CA 1.494 53.549 52.037 0.030 0.000 0.635 167 A CB -0.683 18.325 19.000 0.014 0.000 0.810 167 A HN 0.274 8.424 8.150 -0.000 0.000 0.446 168 V N -0.014 119.920 119.914 0.033 0.000 2.307 168 V HA -0.308 3.812 4.120 -0.000 0.000 0.245 168 V C 2.718 178.857 176.094 0.075 0.000 1.045 168 V CA 2.271 64.598 62.300 0.046 0.000 1.024 168 V CB -0.776 31.059 31.823 0.019 0.000 0.651 168 V HN 0.794 8.984 8.190 -0.000 0.000 0.449 169 Q N -0.154 119.675 119.800 0.048 0.000 2.061 169 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 169 Q C 1.948 177.975 176.000 0.046 0.000 0.984 169 Q CA 2.198 58.025 55.803 0.040 0.000 0.846 169 Q CB -0.175 28.578 28.738 0.025 0.000 0.902 169 Q HN 0.619 8.889 8.270 -0.000 0.000 0.421 170 D N -0.518 119.912 120.400 0.051 0.000 2.144 170 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 170 D C 1.797 178.131 176.300 0.056 0.000 0.984 170 D CA 1.026 55.052 54.000 0.044 0.000 0.834 170 D CB -0.400 40.425 40.800 0.041 0.000 0.955 170 D HN 0.437 8.807 8.370 -0.000 0.000 0.465 171 H N 0.734 119.804 119.070 -0.000 0.000 2.357 171 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 171 H C 2.319 177.647 175.328 -0.000 0.000 1.082 171 H CA 0.853 56.901 56.048 -0.000 0.000 1.342 171 H CB -0.009 29.753 29.762 -0.000 0.000 1.389 171 H HN 0.112 8.392 8.280 -0.000 0.000 0.511 172 I N 1.014 121.619 120.570 0.060 0.000 2.179 172 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 172 I C 2.142 178.231 176.117 -0.046 0.000 1.088 172 I CA 1.153 62.456 61.300 0.004 0.000 1.357 172 I CB -0.275 37.751 38.000 0.043 0.000 1.051 172 I HN 0.257 8.467 8.210 -0.000 0.000 0.409 173 N N 0.206 118.890 118.700 -0.026 0.000 2.216 173 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 173 N C 1.888 177.368 175.510 -0.049 0.000 1.017 173 N CA 1.243 54.276 53.050 -0.030 0.000 0.861 173 N CB -0.117 38.363 38.487 -0.012 0.000 0.986 173 N HN 0.200 8.580 8.380 -0.000 0.000 0.428 174 S N -0.622 115.038 115.700 -0.067 0.000 2.492 174 S HA 0.154 4.624 4.470 -0.000 0.000 0.218 174 S C 1.887 176.417 174.600 -0.117 0.000 1.016 174 S CA -0.016 58.141 58.200 -0.072 0.000 0.916 174 S CB 0.722 63.894 63.200 -0.046 0.000 0.791 174 S HN 0.044 8.354 8.310 -0.000 0.000 0.513 175 V N -0.008 119.775 119.914 -0.218 0.000 2.948 175 V HA 0.124 4.244 4.120 -0.000 0.000 0.234 175 V C 2.052 178.006 176.094 -0.233 0.000 1.205 175 V CA 0.391 62.525 62.300 -0.277 0.000 1.234 175 V CB -0.443 31.056 31.823 -0.540 0.000 1.020 175 V HN 0.221 8.411 8.190 -0.000 0.000 0.491 176 V N 0.468 120.217 119.914 -0.275 0.000 2.261 176 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 176 V C 2.624 178.674 176.094 -0.073 0.000 1.047 176 V CA 2.603 64.824 62.300 -0.132 0.000 1.015 176 V CB -0.762 31.018 31.823 -0.072 0.000 0.642 176 V HN 0.517 8.707 8.190 -0.000 0.000 0.446 177 S N 0.261 115.921 115.700 -0.066 0.000 2.359 177 S HA -0.148 4.322 4.470 -0.000 0.000 0.223 177 S C 0.076 174.654 174.600 -0.037 0.000 1.039 177 S CA 2.255 60.431 58.200 -0.040 0.000 1.042 177 S CB -1.467 61.713 63.200 -0.034 0.000 0.915 177 S HN 0.491 8.801 8.310 -0.000 0.000 0.439 178 P HA -0.011 4.409 4.420 -0.000 0.000 0.218 178 P C 1.321 178.602 177.300 -0.032 0.000 1.148 178 P CA 1.358 64.436 63.100 -0.036 0.000 0.822 178 P CB -0.107 31.568 31.700 -0.041 0.000 0.784 179 A N -0.955 121.842 122.820 -0.039 0.000 1.969 179 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 179 A C 2.139 179.711 177.584 -0.019 0.000 1.169 179 A CA 1.262 53.282 52.037 -0.028 0.000 0.635 179 A CB -1.431 17.550 19.000 -0.032 0.000 0.810 179 A HN 0.126 8.276 8.150 -0.000 0.000 0.445 180 I N 0.048 120.607 120.570 -0.019 0.000 2.193 180 I HA -0.164 4.006 4.170 -0.000 0.000 0.240 180 I C 2.495 178.606 176.117 -0.011 0.000 1.084 180 I CA 1.664 62.957 61.300 -0.012 0.000 1.365 180 I CB -0.652 37.341 38.000 -0.011 0.000 1.064 180 I HN 0.443 8.653 8.210 -0.000 0.000 0.410 181 T N -0.996 113.550 114.554 -0.013 0.000 3.228 181 T HA 0.123 4.473 4.350 -0.000 0.000 0.261 181 T C 1.099 175.793 174.700 -0.010 0.000 1.171 181 T CA 0.728 62.822 62.100 -0.011 0.000 1.056 181 T CB -0.134 68.727 68.868 -0.012 0.000 0.938 181 T HN 0.364 8.604 8.240 -0.000 0.000 0.539 182 A N -0.277 122.536 122.820 -0.011 0.000 2.545 182 A HA 0.847 5.167 4.320 -0.000 0.000 0.263 182 A C 1.073 178.652 177.584 -0.007 0.000 1.202 182 A CA -0.071 51.961 52.037 -0.009 0.000 0.959 182 A CB 0.072 19.065 19.000 -0.012 0.000 1.124 182 A HN 0.680 8.830 8.150 -0.000 0.000 0.543 183 A N 0.000 122.816 122.820 -0.007 0.000 0.000 183 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 183 A CA 0.000 52.034 52.037 -0.005 0.000 0.000 183 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 183 A HN 0.000 8.150 8.150 -0.000 0.000 0.000