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_B 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 3.962 3.960 0.003 0.000 0.244 274 G C 0.000 174.857 174.900 -0.071 0.000 0.946 274 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 275 S N 5.284 120.882 115.700 -0.169 0.000 2.399 275 S HA -0.262 4.152 4.470 -0.093 0.000 0.231 275 S C 1.612 176.141 174.600 -0.118 0.000 1.022 275 S CA 1.524 59.624 58.200 -0.166 0.000 0.983 275 S CB 0.329 63.391 63.200 -0.230 0.000 0.803 275 S HN 0.478 8.656 8.310 -0.220 0.000 0.480 276 H N 1.871 120.939 119.070 -0.003 0.000 2.456 276 H HA -0.208 4.346 4.556 -0.003 0.000 0.296 276 H C 1.766 177.091 175.328 -0.005 0.000 1.079 276 H CA 2.131 58.177 56.048 -0.004 0.000 1.322 276 H CB -0.351 29.408 29.762 -0.004 0.000 1.388 276 H HN 0.121 8.130 8.280 -0.423 0.017 0.538 277 M N -0.690 118.968 119.600 0.096 0.000 2.279 277 M HA -0.433 4.080 4.480 0.056 0.000 0.264 277 M C 1.238 177.557 176.300 0.032 0.000 1.062 277 M CA 2.999 58.330 55.300 0.052 0.000 1.099 277 M CB -0.053 32.565 32.600 0.028 0.000 1.394 277 M HN -0.434 7.750 8.290 0.067 0.146 0.426 278 S N -1.665 114.051 115.700 0.025 0.000 2.382 278 S HA -0.311 4.165 4.470 0.011 0.000 0.228 278 S C 1.719 176.332 174.600 0.022 0.000 1.027 278 S CA 3.418 61.628 58.200 0.016 0.000 0.991 278 S CB -0.130 63.075 63.200 0.008 0.000 0.823 278 S HN -0.509 7.786 8.310 0.022 0.028 0.469 279 T N 3.035 117.611 114.554 0.036 0.000 2.821 279 T HA -0.235 4.132 4.350 0.028 0.000 0.267 279 T C 1.893 176.602 174.700 0.015 0.000 1.046 279 T CA 3.605 65.724 62.100 0.032 0.000 1.139 279 T CB -0.159 68.738 68.868 0.048 0.000 0.871 279 T HN -0.650 7.610 8.240 0.051 0.011 0.454 280 I N 0.710 121.288 120.570 0.014 0.000 2.394 280 I HA -0.205 3.951 4.170 -0.023 0.000 0.251 280 I C 1.409 177.515 176.117 -0.018 0.000 1.136 280 I CA 1.506 62.801 61.300 -0.009 0.000 1.425 280 I CB -1.222 36.777 38.000 -0.002 0.000 1.079 280 I HN -0.768 7.350 8.210 0.029 0.109 0.425 281 T N 0.410 114.961 114.554 -0.005 0.000 2.867 281 T HA -0.372 3.972 4.350 -0.010 0.000 0.268 281 T C 1.819 176.515 174.700 -0.006 0.000 1.057 281 T CA 4.033 66.130 62.100 -0.006 0.000 1.136 281 T CB -0.357 68.512 68.868 0.002 0.000 0.874 281 T HN -0.312 7.813 8.240 0.005 0.118 0.466 282 R N 0.250 120.750 120.500 0.000 0.000 2.070 282 R HA -0.144 4.209 4.340 0.021 0.000 0.232 282 R C -0.524 175.784 176.300 0.014 0.000 1.138 282 R CA 5.746 61.855 56.100 0.016 0.000 0.936 282 R CB -2.225 28.093 30.300 0.030 0.000 0.839 282 R HN -0.755 7.484 8.270 0.002 0.032 0.429 283 P HA -0.112 4.463 4.420 0.036 -0.133 0.219 283 P C 1.188 178.428 177.300 -0.101 0.000 1.146 283 P CA 2.734 65.736 63.100 -0.164 0.000 0.808 283 P CB -0.541 30.858 31.700 -0.503 0.000 0.779 284 I N -2.527 118.004 120.570 -0.066 0.000 2.252 284 I HA -0.288 3.857 4.170 -0.041 0.000 0.245 284 I C 2.143 178.262 176.117 0.004 0.000 1.102 284 I CA 2.555 63.836 61.300 -0.032 0.000 1.385 284 I CB -1.296 36.688 38.000 -0.026 0.000 1.064 284 I HN -0.806 7.335 8.210 -0.063 0.031 0.414 285 I N 0.416 120.995 120.570 0.015 0.000 2.286 285 I HA -0.364 3.818 4.170 0.020 0.000 0.248 285 I C 2.866 179.010 176.117 0.046 0.000 1.115 285 I CA 1.743 63.059 61.300 0.027 0.000 1.392 285 I CB -1.623 36.392 38.000 0.025 0.000 1.065 285 I HN -0.365 7.762 8.210 0.009 0.088 0.418 286 E N 0.300 120.549 120.200 0.082 0.000 2.051 286 E HA -0.357 4.041 4.350 0.080 0.000 0.192 286 E C 2.887 179.550 176.600 0.105 0.000 0.991 286 E CA 3.493 59.965 56.400 0.118 0.000 0.799 286 E CB -0.095 29.763 29.700 0.263 0.000 0.748 286 E HN -0.468 7.841 8.360 0.083 0.101 0.449 287 L N -2.075 119.216 121.223 0.114 0.000 2.083 287 L HA -0.369 4.034 4.340 0.106 0.000 0.209 287 L C 2.226 179.124 176.870 0.047 0.000 1.083 287 L CA 3.362 58.254 54.840 0.087 0.000 0.752 287 L CB -0.327 41.770 42.059 0.063 0.000 0.899 287 L HN -0.043 8.250 8.230 0.105 0.000 0.433 288 S N -0.650 115.071 115.700 0.035 0.000 2.356 288 S HA -0.419 4.062 4.470 0.019 0.000 0.223 288 S C 2.266 176.879 174.600 0.022 0.000 1.032 288 S CA 3.601 61.815 58.200 0.023 0.000 1.005 288 S CB -0.427 62.783 63.200 0.017 0.000 0.867 288 S HN -0.052 8.279 8.310 0.035 0.000 0.449 289 N N 2.338 121.054 118.700 0.025 0.000 2.120 289 N HA -0.223 4.526 4.740 0.016 0.000 0.188 289 N C 2.170 177.690 175.510 0.018 0.000 1.024 289 N CA 3.205 56.267 53.050 0.020 0.000 0.852 289 N CB 0.078 38.578 38.487 0.021 0.000 1.003 289 N HN -0.129 8.270 8.380 0.032 0.000 0.424 290 T N 2.353 116.921 114.554 0.023 0.000 2.746 290 T HA -0.331 4.026 4.350 0.011 0.000 0.267 290 T C 1.248 175.957 174.700 0.015 0.000 1.039 290 T CA 3.987 66.097 62.100 0.017 0.000 1.142 290 T CB -0.606 68.275 68.868 0.022 0.000 0.866 290 T HN -0.151 8.108 8.240 0.032 0.000 0.444 291 A N 1.607 124.438 122.820 0.018 0.000 1.933 291 A HA -0.411 3.917 4.320 0.013 0.000 0.218 291 A C 1.470 179.060 177.584 0.010 0.000 1.175 291 A CA 3.248 55.293 52.037 0.014 0.000 0.628 291 A CB -0.827 18.182 19.000 0.015 0.000 0.814 291 A HN -0.131 8.032 8.150 0.023 0.000 0.444 292 D N -1.445 118.961 120.400 0.010 0.000 2.117 292 D HA -0.299 4.346 4.640 0.007 0.000 0.197 292 D C 2.574 178.878 176.300 0.006 0.000 0.987 292 D CA 3.525 57.530 54.000 0.008 0.000 0.829 292 D CB -0.371 40.434 40.800 0.008 0.000 0.961 292 D HN -0.377 8.000 8.370 0.012 0.000 0.460 293 K N -0.601 119.803 120.400 0.006 0.000 2.063 293 K HA -0.253 4.303 4.320 0.004 -0.234 0.208 293 K C 2.615 179.218 176.600 0.004 0.000 1.048 293 K CA 2.903 59.193 56.287 0.005 0.000 0.928 293 K CB 0.055 32.557 32.500 0.004 0.000 0.713 293 K HN -0.770 7.485 8.250 0.008 0.000 0.442 294 I N -0.757 119.816 120.570 0.005 0.000 2.142 294 I HA -0.368 4.013 4.170 0.003 -0.209 0.240 294 I C 2.422 178.542 176.117 0.004 0.000 1.078 294 I CA 3.584 64.886 61.300 0.004 0.000 1.343 294 I CB -0.039 37.964 38.000 0.006 0.000 1.046 294 I HN -0.431 7.783 8.210 0.006 0.000 0.405 295 A N -0.923 121.899 122.820 0.005 0.000 1.978 295 A HA -0.263 4.060 4.320 0.004 0.000 0.220 295 A C 1.392 178.978 177.584 0.003 0.000 1.170 295 A CA 2.797 54.836 52.037 0.004 0.000 0.636 295 A CB -0.656 18.347 19.000 0.004 0.000 0.810 295 A HN -0.261 7.893 8.150 0.005 0.000 0.448 296 E N -3.751 116.451 120.200 0.003 0.000 2.511 296 E HA -0.155 4.196 4.350 0.003 0.000 0.196 296 E C 1.047 177.648 176.600 0.002 0.000 1.066 296 E CA -0.135 56.267 56.400 0.003 0.000 0.871 296 E CB 0.029 29.731 29.700 0.003 0.000 0.863 296 E HN -0.650 7.692 8.360 0.004 0.021 0.520 297 G N -0.262 108.539 108.800 0.002 0.000 2.155 297 G HA2 -0.293 3.668 3.960 0.002 0.000 0.135 297 G HA3 -0.293 3.668 3.960 0.001 0.000 0.135 297 G C -1.089 173.811 174.900 0.001 0.000 1.023 297 G CA -0.500 44.601 45.100 0.002 0.000 0.688 297 G HN 0.127 8.235 8.290 0.002 0.183 0.499 298 N N 1.471 120.172 118.700 0.001 0.000 2.955 298 N HA 0.279 5.019 4.740 0.000 0.000 0.242 298 N C 0.112 175.623 175.510 0.001 0.000 1.123 298 N CA -1.611 51.440 53.050 0.001 0.000 0.949 298 N CB -0.709 37.779 38.487 0.001 0.000 1.214 298 N HN -0.427 7.954 8.380 0.002 0.000 0.504 299 L N 1.254 122.477 121.223 0.001 0.000 2.456 299 L HA -0.283 4.058 4.340 0.001 0.000 0.224 299 L C 0.706 177.576 176.870 -0.000 0.000 1.148 299 L CA 2.255 57.095 54.840 0.001 0.000 0.825 299 L CB -0.493 41.566 42.059 0.000 0.000 0.937 299 L HN -0.426 7.804 8.230 0.000 0.000 0.450 300 E N -3.103 117.096 120.200 -0.001 0.000 2.442 300 E HA -0.114 4.234 4.350 -0.002 0.000 0.195 300 E C -0.519 176.079 176.600 -0.003 0.000 1.030 300 E CA -0.162 56.236 56.400 -0.002 0.000 0.869 300 E CB -0.370 29.328 29.700 -0.002 0.000 0.857 300 E HN -0.048 8.263 8.360 -0.001 0.049 0.505 301 A N 1.618 124.436 122.820 -0.002 0.000 2.548 301 A HA -0.117 4.200 4.320 -0.005 0.000 0.247 301 A C -0.343 177.238 177.584 -0.005 0.000 1.067 301 A CA 0.741 52.776 52.037 -0.003 0.000 0.757 301 A CB 0.451 19.450 19.000 -0.001 0.000 0.996 301 A HN -0.770 7.227 8.150 -0.001 0.152 0.504 302 E N 2.422 122.617 120.200 -0.009 0.000 2.229 302 E HA -0.015 4.329 4.350 -0.009 0.000 0.283 302 E C -0.820 175.771 176.600 -0.015 0.000 1.030 302 E CA -0.828 55.565 56.400 -0.013 0.000 0.836 302 E CB 0.602 30.291 29.700 -0.018 0.000 1.068 302 E HN -0.013 8.340 8.360 -0.011 0.000 0.401 303 V N 6.070 125.978 119.914 -0.009 0.000 2.614 303 V HA 0.048 4.168 4.120 -0.000 0.000 0.291 303 V C -1.119 174.960 176.094 -0.024 0.000 1.049 303 V CA -3.056 59.242 62.300 -0.004 0.000 1.038 303 V CB -0.589 31.241 31.823 0.012 0.000 0.980 303 V HN 0.007 8.194 8.190 -0.006 0.000 0.481 304 P HA 0.260 4.584 4.420 -0.159 0.000 0.284 304 P C -1.469 175.778 177.300 -0.090 0.000 1.287 304 P CA -0.907 62.091 63.100 -0.171 0.000 0.824 304 P CB 1.355 32.855 31.700 -0.334 0.000 1.180 305 H N -4.941 114.130 119.070 0.001 0.000 2.899 305 H HA -0.318 4.238 4.556 0.000 0.000 0.282 305 H C 1.246 176.574 175.328 0.000 0.000 1.198 305 H CA 1.121 57.170 56.048 0.001 0.000 1.140 305 H CB -2.576 27.187 29.762 0.001 0.000 1.317 305 H HN 0.373 8.425 8.280 -0.381 0.000 0.375 306 Q N -1.477 118.360 119.800 0.061 0.000 2.119 306 Q HA -0.345 4.026 4.340 0.051 0.000 0.201 306 Q C 1.066 177.088 176.000 0.038 0.000 0.972 306 Q CA 3.496 59.325 55.803 0.042 0.000 0.847 306 Q CB 0.010 28.758 28.738 0.016 0.000 0.903 306 Q HN 0.460 8.712 8.270 0.013 0.026 0.433 307 N N -4.096 114.625 118.700 0.034 0.000 2.461 307 N HA -0.075 4.677 4.740 0.020 0.000 0.188 307 N C 0.032 175.562 175.510 0.033 0.000 1.134 307 N CA 0.003 53.069 53.050 0.026 0.000 0.878 307 N CB -0.254 38.244 38.487 0.017 0.000 0.972 307 N HN -0.014 8.384 8.380 0.031 0.000 0.456 308 R N -0.080 120.451 120.500 0.052 0.000 2.679 308 R HA -0.114 4.249 4.340 0.038 0.000 0.268 308 R C 0.349 176.663 176.300 0.024 0.000 1.044 308 R CA 0.435 56.560 56.100 0.043 0.000 1.105 308 R CB 0.606 30.938 30.300 0.054 0.000 0.989 308 R HN -0.732 7.525 8.270 0.072 0.056 0.447 309 A N 1.419 124.248 122.820 0.014 0.000 2.288 309 A HA -0.008 4.317 4.320 0.009 0.000 0.216 309 A C -0.661 176.924 177.584 0.001 0.000 1.199 309 A CA 0.283 52.324 52.037 0.007 0.000 0.891 309 A CB 0.298 19.301 19.000 0.005 0.000 0.923 309 A HN 0.477 8.635 8.150 0.014 0.000 0.500 310 D N -1.248 119.150 120.400 -0.003 0.000 2.469 310 D HA 0.009 4.644 4.640 -0.009 0.000 0.278 310 D C 0.867 177.159 176.300 -0.013 0.000 1.231 310 D CA -1.325 52.669 54.000 -0.010 0.000 1.075 310 D CB -0.202 40.589 40.800 -0.016 0.000 1.121 310 D HN -0.651 7.719 8.370 -0.001 0.000 0.571 311 E N -2.537 117.652 120.200 -0.018 0.000 2.171 311 E HA -0.301 4.041 4.350 -0.013 0.000 0.197 311 E C 1.715 178.300 176.600 -0.025 0.000 0.997 311 E CA 3.160 59.548 56.400 -0.019 0.000 0.810 311 E CB -0.406 29.282 29.700 -0.021 0.000 0.738 311 E HN 0.325 8.673 8.360 -0.019 0.000 0.467 312 I N -1.895 118.650 120.570 -0.041 0.000 2.353 312 I HA -0.156 3.976 4.170 -0.064 0.000 0.248 312 I C 2.279 178.377 176.117 -0.031 0.000 1.119 312 I CA 1.585 62.845 61.300 -0.066 0.000 1.417 312 I CB -1.185 36.734 38.000 -0.135 0.000 1.078 312 I HN -0.921 7.373 8.210 -0.041 -0.109 0.421 313 G N 0.384 109.179 108.800 -0.008 0.000 2.422 313 G HA2 -0.302 3.898 3.960 0.052 0.000 0.218 313 G HA3 -0.302 3.765 3.960 0.023 -0.093 0.218 313 G C 1.298 176.210 174.900 0.019 0.000 1.146 313 G CA 2.233 47.348 45.100 0.024 0.000 0.769 313 G HN -0.485 7.934 8.290 -0.015 -0.138 0.547 314 I N 2.119 122.693 120.570 0.007 0.000 2.179 314 I HA -0.494 3.681 4.170 0.009 0.000 0.242 314 I C 1.395 177.517 176.117 0.008 0.000 1.088 314 I CA 3.861 65.165 61.300 0.006 0.000 1.357 314 I CB -0.016 37.984 38.000 0.001 0.000 1.051 314 I HN -0.507 7.692 8.210 -0.000 0.011 0.409 315 L N -0.023 121.202 121.223 0.004 0.000 2.083 315 L HA -0.280 4.064 4.340 0.006 0.000 0.209 315 L C 1.424 178.306 176.870 0.020 0.000 1.083 315 L CA 2.935 57.779 54.840 0.006 0.000 0.752 315 L CB -0.396 41.661 42.059 -0.004 0.000 0.899 315 L HN -0.614 7.614 8.230 -0.003 0.000 0.433 316 A N -1.068 121.772 122.820 0.034 0.000 1.902 316 A HA -0.405 3.953 4.320 0.062 0.000 0.217 316 A C 1.947 179.553 177.584 0.037 0.000 1.181 316 A CA 3.377 55.448 52.037 0.056 0.000 0.623 316 A CB -0.626 18.433 19.000 0.098 0.000 0.818 316 A HN -0.057 8.110 8.150 0.029 0.000 0.443 317 K N -1.795 118.622 120.400 0.029 0.000 2.057 317 K HA -0.379 3.953 4.320 0.020 0.000 0.207 317 K C 2.530 179.139 176.600 0.015 0.000 1.049 317 K CA 3.413 59.712 56.287 0.020 0.000 0.931 317 K CB -0.078 32.431 32.500 0.016 0.000 0.714 317 K HN -0.263 7.926 8.250 0.029 0.078 0.440 318 S N -0.051 115.657 115.700 0.014 0.000 2.368 318 S HA -0.294 4.181 4.470 0.009 0.000 0.225 318 S C 2.144 176.751 174.600 0.012 0.000 1.030 318 S CA 3.459 61.666 58.200 0.011 0.000 0.999 318 S CB -0.243 62.962 63.200 0.009 0.000 0.844 318 S HN -0.347 7.971 8.310 0.015 0.000 0.459 319 I N 2.331 122.911 120.570 0.016 0.000 2.286 319 I HA -0.518 3.660 4.170 0.013 0.000 0.248 319 I C 1.829 177.954 176.117 0.013 0.000 1.115 319 I CA 3.762 65.071 61.300 0.016 0.000 1.392 319 I CB -0.356 37.657 38.000 0.022 0.000 1.065 319 I HN -0.601 7.621 8.210 0.019 0.000 0.418 320 E N 0.533 120.741 120.200 0.014 0.000 2.077 320 E HA -0.398 3.958 4.350 0.009 0.000 0.193 320 E C 2.078 178.683 176.600 0.008 0.000 0.989 320 E CA 3.172 59.578 56.400 0.010 0.000 0.800 320 E CB -0.385 29.321 29.700 0.011 0.000 0.746 320 E HN -0.326 7.970 8.360 0.017 0.075 0.452 321 R N -1.309 119.196 120.500 0.008 0.000 2.096 321 R HA -0.297 4.046 4.340 0.005 0.000 0.235 321 R C 2.787 179.090 176.300 0.005 0.000 1.127 321 R CA 3.256 59.359 56.100 0.006 0.000 0.968 321 R CB -0.152 30.152 30.300 0.006 0.000 0.861 321 R HN -0.301 7.897 8.270 0.009 0.078 0.440 322 L N -1.431 119.795 121.223 0.006 0.000 2.046 322 L HA -0.374 3.968 4.340 0.004 0.000 0.208 322 L C 1.822 178.695 176.870 0.005 0.000 1.077 322 L CA 2.977 57.820 54.840 0.005 0.000 0.747 322 L CB -0.639 41.424 42.059 0.006 0.000 0.896 322 L HN -0.224 8.010 8.230 0.007 0.000 0.432 323 R N -1.049 119.454 120.500 0.005 0.000 2.105 323 R HA -0.410 3.933 4.340 0.004 0.000 0.239 323 R C 2.272 178.574 176.300 0.003 0.000 1.135 323 R CA 3.626 59.729 56.100 0.004 0.000 0.967 323 R CB -0.352 29.951 30.300 0.004 0.000 0.861 323 R HN -0.336 7.858 8.270 0.006 0.080 0.442 324 R N -2.025 118.477 120.500 0.003 0.000 2.073 324 R HA -0.372 3.970 4.340 0.002 0.000 0.234 324 R C 2.241 178.542 176.300 0.002 0.000 1.134 324 R CA 3.888 59.990 56.100 0.002 0.000 0.952 324 R CB -0.175 30.126 30.300 0.003 0.000 0.850 324 R HN -0.210 7.971 8.270 0.004 0.092 0.433 325 S N 1.089 116.790 115.700 0.003 0.000 2.368 325 S HA -0.295 4.176 4.470 0.002 0.000 0.225 325 S C 2.163 176.765 174.600 0.002 0.000 1.030 325 S CA 3.774 61.975 58.200 0.002 0.000 0.999 325 S CB -0.251 62.950 63.200 0.003 0.000 0.844 325 S HN -0.505 7.806 8.310 0.003 0.000 0.459 326 L N 0.746 121.971 121.223 0.002 0.000 2.046 326 L HA -0.398 3.943 4.340 0.002 0.000 0.208 326 L C 1.594 178.465 176.870 0.002 0.000 1.077 326 L CA 3.227 58.069 54.840 0.002 0.000 0.747 326 L CB -0.460 41.600 42.059 0.002 0.000 0.896 326 L HN -0.288 7.944 8.230 0.003 0.000 0.432 327 K N -0.564 119.837 120.400 0.001 0.000 2.025 327 K HA -0.363 3.958 4.320 0.001 0.000 0.207 327 K C 2.287 178.888 176.600 0.001 0.000 1.049 327 K CA 3.367 59.655 56.287 0.001 0.000 0.933 327 K CB 0.005 32.506 32.500 0.001 0.000 0.714 327 K HN -0.549 7.702 8.250 0.002 0.000 0.438 328 V N 0.016 119.931 119.914 0.001 0.000 2.515 328 V HA -0.358 3.763 4.120 0.001 0.000 0.250 328 V C 1.943 178.038 176.094 0.001 0.000 1.058 328 V CA 3.052 65.352 62.300 0.001 0.000 1.064 328 V CB -0.652 31.171 31.823 0.001 0.000 0.675 328 V HN -0.189 8.002 8.190 0.001 0.000 0.461 329 A N -0.563 122.258 122.820 0.001 0.000 1.933 329 A HA -0.301 4.020 4.320 0.001 0.000 0.218 329 A C 1.247 178.832 177.584 0.001 0.000 1.175 329 A CA 2.808 54.846 52.037 0.001 0.000 0.628 329 A CB -0.144 18.856 19.000 0.001 0.000 0.814 329 A HN 0.283 8.232 8.150 0.001 0.201 0.444 330 M N -3.016 116.584 119.600 0.001 0.000 2.466 330 M HA -0.064 4.417 4.480 0.001 0.000 0.265 330 M C 1.190 177.491 176.300 0.001 0.000 1.122 330 M CA 1.312 56.613 55.300 0.001 0.000 1.157 330 M CB 0.737 33.338 32.600 0.001 0.000 1.352 330 M HN -0.459 7.724 8.290 0.001 0.107 0.464 331 E N 0.000 120.200 120.200 0.001 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 8.178 8.360 0.001 0.183 0.440