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 2l7h_1_A DATA FIRST_RESID 274 DATA SEQUENCE GSHMSTITRP IIELSNTADK IAEGNLEAEV PHQNRADEIG ILAKSIERLR DATA SEQUENCE RSLKVAME 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 274 G HA2 0.000 nan 3.960 nan 0.000 0.244 274 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 274 G C 0.000 174.928 174.900 0.047 0.000 0.946 274 G CA 0.000 45.119 45.100 0.031 0.000 0.502 275 S N 2.522 118.245 115.700 0.038 0.000 2.481 275 S HA 0.085 4.593 4.470 0.062 0.000 0.276 275 S C 0.830 175.472 174.600 0.070 0.000 1.247 275 S CA 0.455 58.685 58.200 0.051 0.000 1.053 275 S CB 0.959 64.176 63.200 0.028 0.000 0.925 275 S HN -0.032 8.293 8.310 0.025 0.000 0.491 276 H N 8.448 127.516 119.070 -0.003 0.000 2.421 276 H HA -0.243 4.311 4.556 -0.003 0.000 0.298 276 H C 2.088 177.412 175.328 -0.007 0.000 1.087 276 H CA 3.284 59.329 56.048 -0.004 0.000 1.330 276 H CB 0.414 30.173 29.762 -0.004 0.000 1.388 276 H HN 0.798 9.190 8.280 0.187 0.000 0.526 277 M N -1.661 117.964 119.600 0.040 0.000 2.279 277 M HA -0.301 4.164 4.480 -0.024 0.000 0.264 277 M C 1.967 178.233 176.300 -0.056 0.000 1.062 277 M CA 2.694 57.986 55.300 -0.013 0.000 1.099 277 M CB -0.202 32.408 32.600 0.017 0.000 1.394 277 M HN 0.199 8.527 8.290 0.095 0.020 0.426 278 S N -1.301 114.369 115.700 -0.050 0.000 2.399 278 S HA -0.294 4.155 4.470 -0.036 0.000 0.231 278 S C 1.490 176.043 174.600 -0.078 0.000 1.022 278 S CA 2.663 60.834 58.200 -0.049 0.000 0.983 278 S CB -0.288 62.894 63.200 -0.030 0.000 0.803 278 S HN -0.432 7.719 8.310 -0.029 0.141 0.480 279 T N 3.477 117.950 114.554 -0.135 0.000 2.881 279 T HA -0.215 4.073 4.350 -0.104 0.000 0.270 279 T C 1.621 176.238 174.700 -0.138 0.000 1.068 279 T CA 3.249 65.256 62.100 -0.154 0.000 1.131 279 T CB -0.208 68.504 68.868 -0.261 0.000 0.871 279 T HN -0.546 7.574 8.240 -0.170 0.018 0.479 280 I N -0.215 120.272 120.570 -0.138 0.000 2.361 280 I HA -0.223 3.872 4.170 -0.125 0.000 0.251 280 I C 1.332 177.397 176.117 -0.086 0.000 1.133 280 I CA 2.087 63.321 61.300 -0.109 0.000 1.413 280 I CB -1.313 36.639 38.000 -0.080 0.000 1.073 280 I HN -0.527 7.445 8.210 -0.144 0.152 0.424 281 T N 0.104 114.619 114.554 -0.065 0.000 2.821 281 T HA -0.272 4.052 4.350 -0.043 0.000 0.267 281 T C 1.931 176.606 174.700 -0.042 0.000 1.046 281 T CA 3.954 66.027 62.100 -0.046 0.000 1.139 281 T CB -0.334 68.515 68.868 -0.032 0.000 0.871 281 T HN -0.617 7.560 8.240 -0.066 0.024 0.454 282 R N 0.536 121.011 120.500 -0.043 0.000 2.080 282 R HA -0.171 4.166 4.340 -0.004 0.000 0.236 282 R C -0.554 175.740 176.300 -0.009 0.000 1.137 282 R CA 5.836 61.926 56.100 -0.017 0.000 0.943 282 R CB -2.202 28.093 30.300 -0.009 0.000 0.846 282 R HN -0.715 7.501 8.270 -0.054 0.022 0.431 283 P HA -0.085 4.512 4.420 -0.022 -0.191 0.218 283 P C 1.275 178.518 177.300 -0.096 0.000 1.149 283 P CA 2.665 65.635 63.100 -0.216 0.000 0.817 283 P CB -0.462 30.888 31.700 -0.584 0.000 0.785 284 I N -1.370 119.157 120.570 -0.073 0.000 2.202 284 I HA -0.332 3.816 4.170 -0.037 0.000 0.242 284 I C 2.241 178.358 176.117 0.001 0.000 1.091 284 I CA 2.631 63.910 61.300 -0.035 0.000 1.368 284 I CB -1.122 36.857 38.000 -0.035 0.000 1.058 284 I HN -0.940 7.196 8.210 -0.083 0.024 0.410 285 I N 0.401 120.976 120.570 0.007 0.000 2.286 285 I HA -0.328 3.849 4.170 0.012 0.000 0.248 285 I C 2.963 179.103 176.117 0.038 0.000 1.115 285 I CA 2.027 63.338 61.300 0.018 0.000 1.392 285 I CB -1.527 36.481 38.000 0.014 0.000 1.065 285 I HN -0.388 7.820 8.210 -0.003 0.000 0.418 286 E N 0.281 120.525 120.200 0.074 0.000 2.077 286 E HA -0.319 4.068 4.350 0.063 0.000 0.193 286 E C 2.875 179.530 176.600 0.092 0.000 0.989 286 E CA 3.370 59.831 56.400 0.102 0.000 0.800 286 E CB -0.154 29.679 29.700 0.221 0.000 0.746 286 E HN -0.432 7.975 8.360 0.078 0.000 0.452 287 L N -1.532 119.758 121.223 0.111 0.000 2.056 287 L HA -0.353 4.048 4.340 0.100 0.000 0.207 287 L C 1.991 178.887 176.870 0.044 0.000 1.078 287 L CA 3.316 58.208 54.840 0.087 0.000 0.749 287 L CB -0.088 42.016 42.059 0.076 0.000 0.901 287 L HN -0.016 8.280 8.230 0.111 0.000 0.433 288 S N -0.261 115.458 115.700 0.031 0.000 2.356 288 S HA -0.444 4.036 4.470 0.016 0.000 0.223 288 S C 2.397 177.007 174.600 0.017 0.000 1.032 288 S CA 3.214 61.425 58.200 0.019 0.000 1.005 288 S CB -0.408 62.800 63.200 0.013 0.000 0.867 288 S HN 0.047 8.376 8.310 0.032 0.000 0.449 289 N N 2.305 121.016 118.700 0.019 0.000 2.120 289 N HA -0.195 4.551 4.740 0.010 0.000 0.188 289 N C 2.455 177.972 175.510 0.011 0.000 1.024 289 N CA 2.838 55.896 53.050 0.013 0.000 0.852 289 N CB -0.293 38.203 38.487 0.014 0.000 1.003 289 N HN -0.116 8.279 8.380 0.025 0.000 0.424 290 T N 2.432 116.994 114.554 0.014 0.000 2.746 290 T HA -0.342 4.009 4.350 0.002 0.000 0.267 290 T C 1.357 176.061 174.700 0.008 0.000 1.039 290 T CA 4.702 66.806 62.100 0.008 0.000 1.142 290 T CB -0.232 68.640 68.868 0.008 0.000 0.866 290 T HN -0.185 8.068 8.240 0.022 0.000 0.444 291 A N 1.724 124.552 122.820 0.012 0.000 1.933 291 A HA -0.406 3.919 4.320 0.009 0.000 0.218 291 A C 1.505 179.092 177.584 0.006 0.000 1.175 291 A CA 3.281 55.324 52.037 0.010 0.000 0.628 291 A CB -0.809 18.198 19.000 0.011 0.000 0.814 291 A HN -0.215 7.945 8.150 0.017 0.000 0.444 292 D N -1.476 118.928 120.400 0.006 0.000 2.117 292 D HA -0.303 4.339 4.640 0.004 0.000 0.197 292 D C 2.564 178.865 176.300 0.003 0.000 0.987 292 D CA 3.686 57.689 54.000 0.004 0.000 0.829 292 D CB -0.301 40.502 40.800 0.004 0.000 0.961 292 D HN -0.306 8.069 8.370 0.008 0.000 0.460 293 K N -0.539 119.862 120.400 0.002 0.000 2.063 293 K HA -0.305 4.016 4.320 0.000 0.000 0.208 293 K C 2.663 179.263 176.600 0.000 0.000 1.048 293 K CA 3.114 59.402 56.287 0.001 0.000 0.928 293 K CB 0.012 32.511 32.500 -0.001 0.000 0.713 293 K HN -0.580 7.590 8.250 0.003 0.082 0.442 294 I N -0.714 119.856 120.570 0.001 0.000 2.142 294 I HA -0.380 4.024 4.170 -0.000 -0.234 0.240 294 I C 2.447 178.565 176.117 0.001 0.000 1.078 294 I CA 3.608 64.908 61.300 0.001 0.000 1.343 294 I CB -0.061 37.940 38.000 0.002 0.000 1.046 294 I HN -0.389 7.822 8.210 0.002 0.000 0.405 295 A N -0.889 121.932 122.820 0.002 0.000 1.940 295 A HA -0.269 4.052 4.320 0.002 0.000 0.219 295 A C 1.400 178.985 177.584 0.001 0.000 1.176 295 A CA 2.817 54.855 52.037 0.002 0.000 0.631 295 A CB -0.658 18.343 19.000 0.002 0.000 0.814 295 A HN -0.255 7.896 8.150 0.002 0.000 0.446 296 E N -3.724 116.477 120.200 0.001 0.000 2.516 296 E HA -0.160 4.191 4.350 0.001 0.000 0.199 296 E C 1.040 177.640 176.600 0.000 0.000 1.069 296 E CA -0.061 56.339 56.400 0.000 0.000 0.876 296 E CB 0.072 29.773 29.700 0.000 0.000 0.843 296 E HN -0.602 7.739 8.360 0.001 0.020 0.530 297 G N -0.557 108.243 108.800 -0.000 0.000 2.155 297 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.135 297 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.135 297 G C -1.136 173.763 174.900 -0.001 0.000 1.023 297 G CA -0.515 44.585 45.100 -0.000 0.000 0.688 297 G HN 0.114 8.218 8.290 0.000 0.186 0.499 298 N N 1.274 119.973 118.700 -0.001 0.000 3.091 298 N HA 0.270 5.009 4.740 -0.002 0.000 0.255 298 N C -0.370 175.139 175.510 -0.002 0.000 1.204 298 N CA -1.299 51.750 53.050 -0.002 0.000 0.990 298 N CB -1.209 37.276 38.487 -0.002 0.000 1.260 298 N HN -0.443 7.937 8.380 -0.001 0.000 0.502 299 L N 1.336 122.557 121.223 -0.002 0.000 2.275 299 L HA -0.264 4.075 4.340 -0.001 0.000 0.215 299 L C 0.540 177.408 176.870 -0.003 0.000 1.119 299 L CA 2.777 57.616 54.840 -0.002 0.000 0.790 299 L CB -0.268 41.790 42.059 -0.001 0.000 0.919 299 L HN -0.458 7.771 8.230 -0.002 0.000 0.443 300 E N -3.665 116.533 120.200 -0.004 0.000 2.465 300 E HA -0.051 4.296 4.350 -0.004 0.000 0.191 300 E C -0.850 175.747 176.600 -0.006 0.000 1.053 300 E CA -0.670 55.728 56.400 -0.005 0.000 0.869 300 E CB -0.820 28.877 29.700 -0.005 0.000 0.977 300 E HN -0.072 8.254 8.360 -0.003 0.032 0.483 301 A N 1.405 124.221 122.820 -0.006 0.000 2.511 301 A HA -0.095 4.219 4.320 -0.010 0.000 0.242 301 A C -0.359 177.219 177.584 -0.010 0.000 1.069 301 A CA 0.647 52.679 52.037 -0.008 0.000 0.763 301 A CB 0.570 19.567 19.000 -0.006 0.000 1.001 301 A HN -0.769 7.310 8.150 -0.005 0.068 0.498 302 E N 2.466 122.657 120.200 -0.016 0.000 2.194 302 E HA 0.027 4.367 4.350 -0.016 0.000 0.284 302 E C -0.437 176.148 176.600 -0.026 0.000 1.035 302 E CA -0.824 55.563 56.400 -0.021 0.000 0.836 302 E CB 0.375 30.059 29.700 -0.027 0.000 1.070 302 E HN 0.047 8.397 8.360 -0.017 0.000 0.401 303 V N 6.022 125.924 119.914 -0.020 0.000 2.614 303 V HA 0.046 4.158 4.120 -0.013 0.000 0.291 303 V C -1.135 174.933 176.094 -0.043 0.000 1.049 303 V CA -2.257 60.033 62.300 -0.017 0.000 1.038 303 V CB -0.403 31.421 31.823 0.002 0.000 0.980 303 V HN 0.123 8.305 8.190 -0.014 0.000 0.481 304 P HA 0.248 4.544 4.420 -0.205 0.000 0.284 304 P C -1.401 175.813 177.300 -0.143 0.000 1.287 304 P CA -0.915 62.049 63.100 -0.227 0.000 0.824 304 P CB 1.292 32.737 31.700 -0.425 0.000 1.180 305 H N -5.201 113.867 119.070 -0.004 0.000 2.861 305 H HA -0.326 4.228 4.556 -0.003 0.000 0.289 305 H C 1.316 176.643 175.328 -0.002 0.000 1.176 305 H CA 1.105 57.151 56.048 -0.003 0.000 1.146 305 H CB -2.653 27.106 29.762 -0.005 0.000 1.330 305 H HN 0.365 8.379 8.280 -0.443 0.000 0.379 306 Q N -2.107 117.725 119.800 0.055 0.000 2.167 306 Q HA -0.300 4.068 4.340 0.047 0.000 0.202 306 Q C 0.444 176.466 176.000 0.037 0.000 0.970 306 Q CA 2.683 58.509 55.803 0.039 0.000 0.855 306 Q CB -0.150 28.595 28.738 0.012 0.000 0.911 306 Q HN 0.242 8.479 8.270 0.004 0.035 0.438 307 N N -4.215 114.507 118.700 0.037 0.000 2.459 307 N HA -0.053 4.700 4.740 0.022 0.000 0.181 307 N C 0.044 175.576 175.510 0.037 0.000 1.046 307 N CA 0.655 53.724 53.050 0.030 0.000 0.904 307 N CB -0.149 38.353 38.487 0.024 0.000 0.964 307 N HN 0.025 8.393 8.380 0.038 0.035 0.444 308 R N -0.240 120.292 120.500 0.053 0.000 2.623 308 R HA -0.083 4.279 4.340 0.036 0.000 0.271 308 R C 0.401 176.717 176.300 0.028 0.000 1.043 308 R CA 0.426 56.551 56.100 0.042 0.000 1.083 308 R CB 0.687 31.015 30.300 0.046 0.000 0.974 308 R HN -0.790 7.487 8.270 0.075 0.038 0.436 309 A N 1.792 124.623 122.820 0.019 0.000 2.288 309 A HA -0.007 4.322 4.320 0.015 0.000 0.216 309 A C -0.527 177.062 177.584 0.009 0.000 1.199 309 A CA 0.288 52.333 52.037 0.014 0.000 0.891 309 A CB 0.304 19.311 19.000 0.012 0.000 0.923 309 A HN 0.511 8.672 8.150 0.019 0.000 0.500 310 D N -1.252 119.152 120.400 0.007 0.000 2.398 310 D HA -0.015 4.627 4.640 0.003 0.000 0.264 310 D C 0.821 177.119 176.300 -0.003 0.000 1.263 310 D CA -1.159 52.842 54.000 0.001 0.000 1.037 310 D CB -0.420 40.379 40.800 -0.001 0.000 1.101 310 D HN -0.605 7.770 8.370 0.008 0.000 0.551 311 E N -2.519 117.677 120.200 -0.008 0.000 2.171 311 E HA -0.289 4.057 4.350 -0.005 0.000 0.197 311 E C 1.841 178.432 176.600 -0.016 0.000 0.997 311 E CA 3.039 59.433 56.400 -0.010 0.000 0.810 311 E CB -0.476 29.216 29.700 -0.012 0.000 0.738 311 E HN 0.349 8.705 8.360 -0.007 0.000 0.467 312 I N -1.709 118.843 120.570 -0.031 0.000 2.286 312 I HA -0.208 3.933 4.170 -0.048 0.000 0.245 312 I C 2.250 178.358 176.117 -0.015 0.000 1.104 312 I CA 1.858 63.128 61.300 -0.050 0.000 1.397 312 I CB -1.191 36.739 38.000 -0.115 0.000 1.072 312 I HN -0.895 7.402 8.210 -0.031 -0.106 0.417 313 G N 0.182 108.983 108.800 0.002 0.000 2.422 313 G HA2 -0.300 3.888 3.960 0.057 0.000 0.218 313 G HA3 -0.300 3.784 3.960 0.028 -0.107 0.218 313 G C 1.369 176.284 174.900 0.024 0.000 1.146 313 G CA 2.202 47.320 45.100 0.030 0.000 0.769 313 G HN -0.526 7.908 8.290 -0.006 -0.147 0.547 314 I N 2.129 122.706 120.570 0.012 0.000 2.226 314 I HA -0.486 3.691 4.170 0.012 0.000 0.245 314 I C 1.380 177.504 176.117 0.012 0.000 1.100 314 I CA 3.805 65.112 61.300 0.011 0.000 1.374 314 I CB -0.026 37.977 38.000 0.005 0.000 1.057 314 I HN -0.298 7.904 8.210 0.007 0.013 0.413 315 L N 0.388 121.617 121.223 0.010 0.000 2.046 315 L HA -0.253 4.093 4.340 0.009 0.000 0.208 315 L C 1.558 178.441 176.870 0.023 0.000 1.077 315 L CA 3.069 57.916 54.840 0.011 0.000 0.747 315 L CB -0.246 41.815 42.059 0.004 0.000 0.896 315 L HN -0.475 7.758 8.230 0.004 0.000 0.432 316 A N -1.590 121.252 122.820 0.037 0.000 1.902 316 A HA -0.413 3.941 4.320 0.056 0.000 0.217 316 A C 1.983 179.587 177.584 0.033 0.000 1.181 316 A CA 3.300 55.368 52.037 0.052 0.000 0.623 316 A CB -0.877 18.175 19.000 0.087 0.000 0.818 316 A HN -0.073 8.098 8.150 0.036 0.000 0.443 317 K N -1.605 118.811 120.400 0.027 0.000 2.057 317 K HA -0.382 3.948 4.320 0.018 0.000 0.207 317 K C 2.583 179.191 176.600 0.014 0.000 1.049 317 K CA 3.491 59.789 56.287 0.018 0.000 0.931 317 K CB -0.046 32.464 32.500 0.015 0.000 0.714 317 K HN -0.179 8.005 8.250 0.028 0.083 0.440 318 S N -0.122 115.585 115.700 0.013 0.000 2.382 318 S HA -0.286 4.189 4.470 0.008 0.000 0.228 318 S C 2.140 176.746 174.600 0.010 0.000 1.027 318 S CA 3.527 61.733 58.200 0.010 0.000 0.991 318 S CB -0.274 62.931 63.200 0.009 0.000 0.823 318 S HN -0.360 7.959 8.310 0.014 0.000 0.469 319 I N 2.306 122.884 120.570 0.013 0.000 2.286 319 I HA -0.504 3.673 4.170 0.010 0.000 0.248 319 I C 1.723 177.846 176.117 0.010 0.000 1.115 319 I CA 3.827 65.135 61.300 0.012 0.000 1.392 319 I CB -0.372 37.638 38.000 0.018 0.000 1.065 319 I HN -0.616 7.604 8.210 0.017 0.000 0.418 320 E N 0.471 120.677 120.200 0.010 0.000 2.110 320 E HA -0.392 3.961 4.350 0.005 0.000 0.193 320 E C 2.045 178.648 176.600 0.005 0.000 0.988 320 E CA 3.107 59.511 56.400 0.007 0.000 0.804 320 E CB -0.469 29.236 29.700 0.007 0.000 0.745 320 E HN -0.278 8.011 8.360 0.013 0.078 0.458 321 R N -1.135 119.369 120.500 0.006 0.000 2.073 321 R HA -0.296 4.047 4.340 0.004 0.000 0.234 321 R C 2.694 178.997 176.300 0.004 0.000 1.134 321 R CA 3.336 59.439 56.100 0.005 0.000 0.952 321 R CB -0.146 30.157 30.300 0.005 0.000 0.850 321 R HN -0.444 7.743 8.270 0.007 0.087 0.433 322 L N -1.421 119.805 121.223 0.004 0.000 2.046 322 L HA -0.391 3.951 4.340 0.003 0.000 0.208 322 L C 1.992 178.864 176.870 0.003 0.000 1.077 322 L CA 3.038 57.880 54.840 0.004 0.000 0.747 322 L CB -0.613 41.449 42.059 0.004 0.000 0.896 322 L HN -0.276 7.958 8.230 0.005 0.000 0.432 323 R N -1.430 119.072 120.500 0.003 0.000 2.081 323 R HA -0.405 3.935 4.340 0.002 0.000 0.235 323 R C 2.040 178.341 176.300 0.001 0.000 1.131 323 R CA 3.558 59.659 56.100 0.002 0.000 0.960 323 R CB -0.314 29.986 30.300 0.001 0.000 0.856 323 R HN -0.187 8.085 8.270 0.004 0.000 0.436 324 R N -1.531 118.970 120.500 0.001 0.000 2.081 324 R HA -0.347 3.993 4.340 0.000 0.000 0.235 324 R C 2.104 178.405 176.300 0.001 0.000 1.131 324 R CA 3.926 60.026 56.100 0.001 0.000 0.960 324 R CB -0.125 30.176 30.300 0.001 0.000 0.856 324 R HN -0.203 8.068 8.270 0.002 0.000 0.436 325 S N 0.649 116.350 115.700 0.001 0.000 2.382 325 S HA -0.298 4.173 4.470 0.001 0.000 0.228 325 S C 2.231 176.831 174.600 0.001 0.000 1.027 325 S CA 4.189 62.390 58.200 0.001 0.000 0.991 325 S CB -0.344 62.857 63.200 0.002 0.000 0.823 325 S HN -0.337 7.974 8.310 0.002 0.000 0.469 326 L N 1.153 122.376 121.223 0.001 0.000 2.017 326 L HA -0.425 3.915 4.340 0.001 0.000 0.208 326 L C 1.380 178.250 176.870 0.000 0.000 1.073 326 L CA 3.395 58.236 54.840 0.001 0.000 0.745 326 L CB -0.385 41.674 42.059 0.001 0.000 0.894 326 L HN -0.420 7.800 8.230 0.001 0.011 0.432 327 K N -0.663 119.737 120.400 0.000 0.000 2.097 327 K HA -0.323 3.997 4.320 -0.000 0.000 0.206 327 K C 2.705 179.305 176.600 -0.000 0.000 1.049 327 K CA 3.295 59.582 56.287 -0.000 0.000 0.933 327 K CB -0.052 32.447 32.500 -0.001 0.000 0.717 327 K HN -0.634 7.616 8.250 0.000 0.000 0.442 328 V N -0.390 119.524 119.914 0.000 0.000 2.453 328 V HA -0.322 3.798 4.120 0.000 0.000 0.247 328 V C 1.739 177.833 176.094 0.000 0.000 1.048 328 V CA 3.196 65.496 62.300 0.000 0.000 1.049 328 V CB -0.615 31.208 31.823 0.000 0.000 0.672 328 V HN -0.021 8.076 8.190 0.000 0.093 0.457 329 A N 0.113 122.933 122.820 0.000 0.000 1.933 329 A HA -0.227 4.094 4.320 0.000 0.000 0.218 329 A C 1.401 178.985 177.584 0.000 0.000 1.175 329 A CA 2.749 54.786 52.037 0.000 0.000 0.628 329 A CB -0.005 18.995 19.000 0.000 0.000 0.814 329 A HN 0.163 8.120 8.150 0.000 0.193 0.444 330 M N -3.264 116.336 119.600 0.000 0.000 2.476 330 M HA -0.092 4.388 4.480 -0.000 0.000 0.262 330 M C 0.977 177.277 176.300 -0.000 0.000 1.111 330 M CA 1.214 56.514 55.300 -0.000 0.000 1.127 330 M CB 0.561 33.161 32.600 -0.000 0.000 1.376 330 M HN -0.376 7.898 8.290 0.000 0.016 0.465 331 E N 0.000 120.200 120.200 -0.000 0.000 2.725 331 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 331 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 331 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 331 E HN 0.000 8.264 8.360 -0.000 0.096 0.440