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 2l7i_1_A DATA FIRST_RESID 274 DATA SEQUENCE GSHMSTITRP IIELSNTFDK 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 3.970 3.960 0.017 0.000 0.244 274 G C 0.000 174.895 174.900 -0.008 0.000 0.946 274 G CA 0.000 45.104 45.100 0.007 0.000 0.502 275 S N 0.452 116.137 115.700 -0.025 0.000 2.541 275 S HA 0.343 4.718 4.470 -0.159 0.000 0.280 275 S C 0.089 174.650 174.600 -0.065 0.000 1.112 275 S CA -0.206 57.931 58.200 -0.106 0.000 0.925 275 S CB 0.996 64.122 63.200 -0.124 0.000 1.067 275 S HN -0.001 8.304 8.310 -0.009 0.000 0.479 276 H N 3.375 122.450 119.070 0.008 0.000 2.550 276 H HA 0.318 4.880 4.556 0.011 0.000 0.304 276 H C 0.059 175.392 175.328 0.009 0.000 1.086 276 H CA -1.075 54.979 56.048 0.010 0.000 1.089 276 H CB -1.045 28.724 29.762 0.012 0.000 1.528 276 H HN 0.503 8.348 8.280 -0.725 0.000 0.539 277 M N 0.349 119.896 119.600 -0.088 0.000 2.213 277 M HA -0.184 4.281 4.480 -0.025 0.000 0.263 277 M C -0.059 176.256 176.300 0.025 0.000 1.062 277 M CA 2.064 57.341 55.300 -0.039 0.000 1.105 277 M CB 0.579 33.138 32.600 -0.068 0.000 1.385 277 M HN -0.350 7.767 8.290 -0.138 0.090 0.417 278 S N -2.752 112.964 115.700 0.027 0.000 2.537 278 S HA 0.244 4.731 4.470 0.028 0.000 0.301 278 S C 0.165 174.792 174.600 0.045 0.000 1.092 278 S CA -0.944 57.274 58.200 0.030 0.000 1.048 278 S CB 2.075 65.283 63.200 0.014 0.000 1.053 278 S HN -0.180 8.125 8.310 0.019 0.017 0.501 279 T N 0.590 115.166 114.554 0.036 0.000 3.169 279 T HA -0.008 4.373 4.350 0.051 0.000 0.250 279 T C 0.042 174.753 174.700 0.018 0.000 1.111 279 T CA 0.834 62.956 62.100 0.036 0.000 1.010 279 T CB -0.143 68.743 68.868 0.031 0.000 0.984 279 T HN 0.474 8.730 8.240 0.028 0.000 0.537 280 I N -0.307 120.270 120.570 0.012 0.000 2.439 280 I HA -0.183 3.976 4.170 -0.018 0.000 0.251 280 I C 1.253 177.373 176.117 0.005 0.000 1.139 280 I CA 2.259 63.558 61.300 -0.002 0.000 1.438 280 I CB -0.163 37.836 38.000 -0.001 0.000 1.085 280 I HN -0.473 7.671 8.210 0.016 0.076 0.427 281 T N -1.583 112.985 114.554 0.023 0.000 2.915 281 T HA -0.297 4.070 4.350 0.028 0.000 0.269 281 T C 1.473 176.200 174.700 0.045 0.000 1.071 281 T CA 3.442 65.563 62.100 0.034 0.000 1.132 281 T CB -0.201 68.695 68.868 0.045 0.000 0.878 281 T HN -0.490 7.753 8.240 0.028 0.015 0.479 282 R N 2.044 122.574 120.500 0.050 0.000 2.082 282 R HA -0.174 4.211 4.340 0.075 0.000 0.234 282 R C -0.803 175.556 176.300 0.098 0.000 1.136 282 R CA 4.663 60.807 56.100 0.073 0.000 0.935 282 R CB -2.027 28.321 30.300 0.079 0.000 0.842 282 R HN 0.417 8.585 8.270 0.044 0.128 0.430 283 P HA -0.061 4.474 4.420 0.191 0.000 0.217 283 P C 1.682 179.008 177.300 0.043 0.000 1.150 283 P CA 2.650 65.724 63.100 -0.043 0.000 0.832 283 P CB -0.234 31.252 31.700 -0.356 0.000 0.787 284 I N -1.538 119.051 120.570 0.033 0.000 2.252 284 I HA -0.502 3.709 4.170 0.069 0.000 0.245 284 I C 2.123 178.292 176.117 0.088 0.000 1.102 284 I CA 3.933 65.268 61.300 0.059 0.000 1.385 284 I CB -0.184 37.840 38.000 0.041 0.000 1.064 284 I HN -1.000 7.219 8.210 0.014 0.000 0.414 285 I N 0.043 120.661 120.570 0.080 0.000 2.226 285 I HA -0.535 3.680 4.170 0.075 0.000 0.245 285 I C 2.185 178.359 176.117 0.094 0.000 1.100 285 I CA 4.524 65.872 61.300 0.080 0.000 1.374 285 I CB -0.450 37.590 38.000 0.067 0.000 1.057 285 I HN -0.026 8.226 8.210 0.070 0.000 0.413 286 E N -0.002 120.267 120.200 0.116 0.000 2.072 286 E HA -0.317 4.076 4.350 0.072 0.000 0.191 286 E C 3.006 179.667 176.600 0.102 0.000 0.985 286 E CA 3.224 59.690 56.400 0.110 0.000 0.801 286 E CB -0.088 29.715 29.700 0.171 0.000 0.750 286 E HN -0.600 7.839 8.360 0.132 0.000 0.452 287 L N -0.928 120.374 121.223 0.131 0.000 2.083 287 L HA -0.331 4.026 4.340 0.028 0.000 0.209 287 L C 2.188 179.198 176.870 0.234 0.000 1.083 287 L CA 3.128 58.041 54.840 0.122 0.000 0.752 287 L CB -0.328 41.829 42.059 0.163 0.000 0.899 287 L HN 0.061 8.379 8.230 0.146 0.000 0.433 288 S N 0.062 115.904 115.700 0.238 0.000 2.356 288 S HA -0.368 4.328 4.470 0.378 0.000 0.223 288 S C 2.319 177.039 174.600 0.200 0.000 1.032 288 S CA 3.938 62.289 58.200 0.252 0.000 1.005 288 S CB -0.634 62.648 63.200 0.138 0.000 0.867 288 S HN -0.150 8.173 8.310 0.178 0.094 0.449 289 N N 1.733 120.505 118.700 0.120 0.000 2.166 289 N HA -0.183 4.743 4.740 0.078 -0.139 0.186 289 N C 2.458 178.007 175.510 0.065 0.000 1.019 289 N CA 2.878 55.976 53.050 0.079 0.000 0.856 289 N CB -0.338 38.177 38.487 0.047 0.000 0.993 289 N HN -0.446 7.999 8.380 0.108 0.000 0.426 290 T N 3.226 117.800 114.554 0.034 0.000 2.746 290 T HA -0.363 3.963 4.350 -0.040 0.000 0.267 290 T C 1.506 176.183 174.700 -0.037 0.000 1.039 290 T CA 5.149 67.220 62.100 -0.049 0.000 1.142 290 T CB -0.059 68.720 68.868 -0.149 0.000 0.866 290 T HN -0.248 7.934 8.240 0.044 0.084 0.444 291 F N 1.148 121.106 119.950 0.014 0.000 2.161 291 F HA -0.409 4.124 4.527 0.010 0.000 0.300 291 F C 1.664 177.469 175.800 0.008 0.000 1.089 291 F CA 4.160 62.167 58.000 0.011 0.000 1.282 291 F CB -0.460 38.547 39.000 0.012 0.000 1.010 291 F HN -0.188 8.218 8.300 0.176 0.000 0.485 292 D N -0.784 119.743 120.400 0.212 0.000 2.097 292 D HA -0.302 4.408 4.640 0.117 0.000 0.195 292 D C 2.607 178.955 176.300 0.079 0.000 0.989 292 D CA 3.690 57.762 54.000 0.120 0.000 0.827 292 D CB -0.602 40.249 40.800 0.085 0.000 0.966 292 D HN -0.385 8.108 8.370 0.218 0.008 0.456 293 K N -0.356 120.078 120.400 0.057 0.000 2.097 293 K HA -0.222 4.250 4.320 0.027 -0.136 0.206 293 K C 2.443 179.059 176.600 0.027 0.000 1.049 293 K CA 2.987 59.291 56.287 0.028 0.000 0.933 293 K CB 0.041 32.546 32.500 0.007 0.000 0.717 293 K HN -0.642 7.644 8.250 0.059 0.000 0.442 294 I N -0.393 120.197 120.570 0.033 0.000 2.179 294 I HA -0.384 3.793 4.170 0.011 0.000 0.242 294 I C 2.604 178.754 176.117 0.056 0.000 1.088 294 I CA 3.751 65.070 61.300 0.032 0.000 1.357 294 I CB -0.084 37.931 38.000 0.024 0.000 1.051 294 I HN -0.125 8.099 8.210 0.037 0.008 0.409 295 A N -0.212 122.659 122.820 0.085 0.000 1.940 295 A HA -0.257 4.105 4.320 0.071 0.000 0.219 295 A C 1.486 179.096 177.584 0.044 0.000 1.176 295 A CA 2.865 54.945 52.037 0.071 0.000 0.631 295 A CB -0.774 18.273 19.000 0.078 0.000 0.814 295 A HN -0.100 8.117 8.150 0.112 0.000 0.446 296 E N -2.813 117.410 120.200 0.039 0.000 2.478 296 E HA -0.089 4.275 4.350 0.024 0.000 0.198 296 E C 0.350 176.961 176.600 0.020 0.000 1.046 296 E CA -0.247 56.169 56.400 0.026 0.000 0.870 296 E CB 0.174 29.888 29.700 0.023 0.000 0.818 296 E HN -0.350 8.021 8.360 0.045 0.016 0.527 297 G N -0.954 107.859 108.800 0.020 0.000 2.142 297 G HA2 -0.429 3.540 3.960 0.015 0.000 0.225 297 G HA3 -0.429 3.539 3.960 0.013 0.000 0.225 297 G C -0.754 174.151 174.900 0.008 0.000 1.015 297 G CA -0.027 45.081 45.100 0.014 0.000 0.716 297 G HN -0.204 7.920 8.290 0.026 0.182 0.508 298 N N 0.279 118.983 118.700 0.008 0.000 2.462 298 N HA 0.094 4.835 4.740 0.001 0.000 0.242 298 N C -0.290 175.217 175.510 -0.005 0.000 1.010 298 N CA -1.046 52.005 53.050 0.001 0.000 0.939 298 N CB 0.074 38.562 38.487 0.002 0.000 1.127 298 N HN -0.341 8.046 8.380 0.012 0.000 0.509 299 L N 5.106 126.325 121.223 -0.006 0.000 2.848 299 L HA 0.244 4.576 4.340 -0.014 0.000 0.240 299 L C -0.123 176.739 176.870 -0.013 0.000 1.232 299 L CA -0.136 54.698 54.840 -0.010 0.000 1.031 299 L CB -0.963 41.091 42.059 -0.008 0.000 1.338 299 L HN 0.598 8.826 8.230 -0.004 0.000 0.509 300 E N 0.528 120.721 120.200 -0.013 0.000 2.434 300 E HA -0.029 4.312 4.350 -0.015 0.000 0.207 300 E C -0.305 176.284 176.600 -0.019 0.000 0.929 300 E CA -0.069 56.322 56.400 -0.015 0.000 1.001 300 E CB 0.816 30.510 29.700 -0.011 0.000 1.016 300 E HN -0.543 7.903 8.360 -0.011 -0.093 0.502 301 A N 1.423 124.231 122.820 -0.021 0.000 2.483 301 A HA -0.098 4.206 4.320 -0.025 0.000 0.238 301 A C -0.609 176.954 177.584 -0.036 0.000 1.070 301 A CA 0.417 52.438 52.037 -0.027 0.000 0.770 301 A CB 0.484 19.469 19.000 -0.026 0.000 1.008 301 A HN -0.466 7.673 8.150 -0.018 0.000 0.497 302 E N 1.707 121.882 120.200 -0.042 0.000 2.242 302 E HA 0.039 4.362 4.350 -0.046 0.000 0.275 302 E C -0.897 175.665 176.600 -0.064 0.000 1.002 302 E CA -1.076 55.294 56.400 -0.049 0.000 0.841 302 E CB 1.507 31.178 29.700 -0.048 0.000 1.109 302 E HN -0.019 8.317 8.360 -0.039 0.000 0.394 303 V N 2.737 122.610 119.914 -0.068 0.000 2.583 303 V HA 0.024 4.092 4.120 -0.087 0.000 0.287 303 V C -1.019 175.022 176.094 -0.088 0.000 1.051 303 V CA -1.719 60.534 62.300 -0.079 0.000 1.010 303 V CB 0.032 31.809 31.823 -0.076 0.000 0.988 303 V HN 0.187 8.342 8.190 -0.060 0.000 0.478 304 P HA 0.243 4.516 4.420 -0.244 0.000 0.280 304 P C -0.919 176.274 177.300 -0.178 0.000 1.272 304 P CA -0.800 62.145 63.100 -0.258 0.000 0.819 304 P CB 1.856 33.312 31.700 -0.407 0.000 1.122 305 H N -5.738 113.320 119.070 -0.020 0.000 3.010 305 H HA -0.306 4.243 4.556 -0.012 0.000 0.272 305 H C 1.574 176.891 175.328 -0.018 0.000 1.151 305 H CA 1.576 57.615 56.048 -0.016 0.000 1.159 305 H CB -2.379 27.375 29.762 -0.013 0.000 1.295 305 H HN 0.387 8.377 8.280 -0.483 0.000 0.344 306 Q N -1.684 118.135 119.800 0.032 0.000 2.234 306 Q HA -0.364 3.990 4.340 0.023 0.000 0.206 306 Q C -0.410 175.602 176.000 0.021 0.000 0.980 306 Q CA 2.858 58.671 55.803 0.017 0.000 0.869 306 Q CB 0.013 28.743 28.738 -0.012 0.000 0.912 306 Q HN -0.005 8.201 8.270 -0.021 0.051 0.436 307 N N -4.980 113.733 118.700 0.023 0.000 2.383 307 N HA 0.043 4.790 4.740 0.012 0.000 0.192 307 N C -0.561 174.967 175.510 0.030 0.000 1.141 307 N CA -0.056 53.006 53.050 0.019 0.000 0.851 307 N CB -0.123 38.370 38.487 0.011 0.000 0.976 307 N HN -0.159 8.201 8.380 0.020 0.032 0.465 308 R N 0.194 120.722 120.500 0.047 0.000 2.560 308 R HA 0.043 4.406 4.340 0.037 0.000 0.270 308 R C 0.209 176.522 176.300 0.022 0.000 1.074 308 R CA 0.180 56.304 56.100 0.040 0.000 1.140 308 R CB 0.861 31.191 30.300 0.051 0.000 1.073 308 R HN -0.439 7.688 8.270 0.060 0.179 0.527 309 A N 1.098 123.927 122.820 0.014 0.000 2.108 309 A HA -0.002 4.323 4.320 0.009 0.000 0.206 309 A C -0.563 177.024 177.584 0.005 0.000 1.212 309 A CA 0.453 52.495 52.037 0.009 0.000 0.843 309 A CB 0.232 19.236 19.000 0.007 0.000 0.902 309 A HN 0.449 8.607 8.150 0.014 0.000 0.477 310 D N -1.324 119.077 120.400 0.001 0.000 2.414 310 D HA 0.008 4.647 4.640 -0.001 0.000 0.259 310 D C 0.756 177.053 176.300 -0.004 0.000 1.269 310 D CA -1.121 52.877 54.000 -0.003 0.000 1.028 310 D CB -0.092 40.703 40.800 -0.008 0.000 1.093 310 D HN -0.650 7.721 8.370 0.002 0.000 0.545 311 E N -2.726 117.471 120.200 -0.006 0.000 2.219 311 E HA -0.294 4.057 4.350 0.001 0.000 0.198 311 E C 2.016 178.612 176.600 -0.007 0.000 0.998 311 E CA 3.335 59.733 56.400 -0.003 0.000 0.818 311 E CB -0.268 29.430 29.700 -0.003 0.000 0.741 311 E HN 0.364 8.720 8.360 -0.006 0.000 0.477 312 I N -0.836 119.722 120.570 -0.021 0.000 2.252 312 I HA -0.414 3.738 4.170 -0.031 0.000 0.245 312 I C 1.712 177.820 176.117 -0.014 0.000 1.102 312 I CA 3.132 64.409 61.300 -0.038 0.000 1.385 312 I CB -0.415 37.529 38.000 -0.094 0.000 1.064 312 I HN -0.880 7.422 8.210 -0.024 -0.106 0.414 313 G N -0.204 108.595 108.800 -0.001 0.000 2.418 313 G HA2 -0.335 3.799 3.960 0.042 0.000 0.217 313 G HA3 -0.335 3.720 3.960 0.019 -0.084 0.217 313 G C 0.984 175.892 174.900 0.014 0.000 1.158 313 G CA 2.189 47.301 45.100 0.020 0.000 0.771 313 G HN -0.507 7.904 8.290 -0.007 -0.126 0.545 314 I N 1.925 122.500 120.570 0.008 0.000 2.226 314 I HA -0.495 3.679 4.170 0.006 0.000 0.245 314 I C 1.482 177.603 176.117 0.007 0.000 1.100 314 I CA 3.678 64.982 61.300 0.007 0.000 1.374 314 I CB -0.050 37.954 38.000 0.007 0.000 1.057 314 I HN -0.678 7.535 8.210 0.005 0.000 0.413 315 L N -0.334 120.895 121.223 0.010 0.000 2.046 315 L HA -0.392 3.961 4.340 0.021 0.000 0.208 315 L C 1.467 178.335 176.870 -0.004 0.000 1.077 315 L CA 3.158 58.007 54.840 0.015 0.000 0.747 315 L CB -0.564 41.510 42.059 0.026 0.000 0.896 315 L HN -0.371 7.864 8.230 0.008 0.000 0.432 316 A N -1.706 121.114 122.820 0.001 0.000 1.902 316 A HA -0.404 3.892 4.320 -0.041 0.000 0.217 316 A C 2.059 179.625 177.584 -0.029 0.000 1.181 316 A CA 3.282 55.312 52.037 -0.011 0.000 0.623 316 A CB -0.838 18.187 19.000 0.042 0.000 0.818 316 A HN -0.156 8.001 8.150 0.012 0.000 0.443 317 K N -1.642 118.751 120.400 -0.013 0.000 2.097 317 K HA -0.400 3.908 4.320 -0.019 0.000 0.206 317 K C 2.497 179.083 176.600 -0.023 0.000 1.049 317 K CA 3.254 59.532 56.287 -0.016 0.000 0.933 317 K CB -0.265 32.232 32.500 -0.005 0.000 0.717 317 K HN -0.201 8.049 8.250 -0.001 0.000 0.442 318 S N 0.548 116.237 115.700 -0.019 0.000 2.368 318 S HA -0.290 4.175 4.470 -0.008 0.000 0.225 318 S C 1.895 176.470 174.600 -0.041 0.000 1.030 318 S CA 4.214 62.405 58.200 -0.016 0.000 0.999 318 S CB -0.228 62.975 63.200 0.005 0.000 0.844 318 S HN -0.400 7.807 8.310 -0.013 0.095 0.459 319 I N 1.319 121.836 120.570 -0.089 0.000 2.208 319 I HA -0.563 3.503 4.170 -0.173 0.000 0.245 319 I C 1.465 177.512 176.117 -0.117 0.000 1.097 319 I CA 3.955 65.154 61.300 -0.169 0.000 1.363 319 I CB -0.187 37.628 38.000 -0.309 0.000 1.051 319 I HN -0.628 7.532 8.210 -0.084 0.000 0.413 320 E N 0.121 120.270 120.200 -0.085 0.000 2.110 320 E HA -0.419 3.890 4.350 -0.069 0.000 0.193 320 E C 2.109 178.684 176.600 -0.042 0.000 0.988 320 E CA 3.094 59.458 56.400 -0.060 0.000 0.804 320 E CB -0.486 29.187 29.700 -0.045 0.000 0.745 320 E HN -0.294 8.018 8.360 -0.079 0.000 0.458 321 R N -1.204 119.277 120.500 -0.032 0.000 2.081 321 R HA -0.309 4.021 4.340 -0.016 0.000 0.235 321 R C 2.673 178.964 176.300 -0.016 0.000 1.131 321 R CA 3.188 59.277 56.100 -0.019 0.000 0.960 321 R CB -0.192 30.102 30.300 -0.011 0.000 0.856 321 R HN -0.362 7.799 8.270 -0.035 0.088 0.436 322 L N 0.001 121.213 121.223 -0.019 0.000 2.046 322 L HA -0.258 4.083 4.340 0.003 0.000 0.208 322 L C 1.707 178.570 176.870 -0.013 0.000 1.077 322 L CA 2.898 57.733 54.840 -0.008 0.000 0.747 322 L CB -0.232 41.826 42.059 -0.002 0.000 0.896 322 L HN -0.241 7.973 8.230 -0.028 0.000 0.432 323 R N -1.743 118.739 120.500 -0.031 0.000 2.081 323 R HA -0.487 3.840 4.340 -0.022 0.000 0.235 323 R C 2.198 178.488 176.300 -0.017 0.000 1.131 323 R CA 3.870 59.953 56.100 -0.028 0.000 0.960 323 R CB -0.124 30.150 30.300 -0.045 0.000 0.856 323 R HN -0.140 8.102 8.270 -0.046 0.000 0.436 324 R N -1.586 118.904 120.500 -0.017 0.000 2.081 324 R HA -0.336 3.996 4.340 -0.012 0.000 0.235 324 R C 1.993 178.290 176.300 -0.006 0.000 1.131 324 R CA 3.542 59.634 56.100 -0.012 0.000 0.960 324 R CB 0.023 30.316 30.300 -0.012 0.000 0.856 324 R HN -0.187 8.070 8.270 -0.022 0.000 0.436 325 S N 0.143 115.841 115.700 -0.004 0.000 2.382 325 S HA -0.291 4.179 4.470 0.000 0.000 0.228 325 S C 2.307 176.908 174.600 0.002 0.000 1.027 325 S CA 3.414 61.614 58.200 0.001 0.000 0.991 325 S CB -0.311 62.892 63.200 0.004 0.000 0.823 325 S HN -0.360 7.947 8.310 -0.006 0.000 0.469 326 L N 1.812 123.037 121.223 0.003 0.000 2.046 326 L HA -0.389 3.955 4.340 0.008 0.000 0.208 326 L C 1.856 178.727 176.870 0.002 0.000 1.077 326 L CA 2.997 57.840 54.840 0.005 0.000 0.747 326 L CB -0.544 41.519 42.059 0.006 0.000 0.896 326 L HN -0.292 7.850 8.230 0.000 0.088 0.432 327 K N -0.287 120.112 120.400 -0.001 0.000 2.057 327 K HA -0.339 3.980 4.320 -0.001 0.000 0.207 327 K C 2.548 179.147 176.600 -0.001 0.000 1.049 327 K CA 3.428 59.714 56.287 -0.002 0.000 0.931 327 K CB -0.120 32.377 32.500 -0.005 0.000 0.714 327 K HN -0.656 7.592 8.250 -0.003 0.000 0.440 328 V N -0.392 119.522 119.914 -0.001 0.000 2.343 328 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 328 V C 2.233 178.328 176.094 0.002 0.000 1.051 328 V CA 3.029 65.329 62.300 0.000 0.000 1.036 328 V CB -0.890 30.933 31.823 0.000 0.000 0.654 328 V HN -0.445 7.744 8.190 -0.001 0.000 0.451 329 A N -0.242 122.580 122.820 0.003 0.000 1.902 329 A HA -0.315 4.007 4.320 0.004 0.000 0.217 329 A C 1.739 179.325 177.584 0.004 0.000 1.181 329 A CA 2.575 54.614 52.037 0.004 0.000 0.623 329 A CB -0.109 18.894 19.000 0.006 0.000 0.818 329 A HN -0.339 7.813 8.150 0.003 0.000 0.443 330 M N -2.430 117.172 119.600 0.003 0.000 2.213 330 M HA -0.156 4.326 4.480 0.004 0.000 0.263 330 M C 1.379 177.680 176.300 0.002 0.000 1.062 330 M CA 0.918 56.219 55.300 0.003 0.000 1.105 330 M CB -0.107 32.494 32.600 0.003 0.000 1.385 330 M HN -0.321 7.971 8.290 0.003 0.000 0.417 331 E N 0.000 120.201 120.200 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 8.253 8.360 0.001 0.108 0.440