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_B 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 3.963 3.960 0.005 0.000 0.244 274 G C 0.000 174.887 174.900 -0.022 0.000 0.946 274 G CA 0.000 45.112 45.100 0.020 0.000 0.502 275 S N 1.480 117.112 115.700 -0.113 0.000 2.382 275 S HA -0.228 4.180 4.470 -0.104 0.000 0.228 275 S C 0.584 175.080 174.600 -0.173 0.000 1.027 275 S CA 1.817 59.909 58.200 -0.180 0.000 0.991 275 S CB 0.061 63.090 63.200 -0.286 0.000 0.823 275 S HN 0.133 8.366 8.310 -0.128 0.000 0.469 276 H N -1.504 117.571 119.070 0.008 0.000 2.389 276 H HA -0.099 4.464 4.556 0.012 0.000 0.299 276 H C 1.634 176.968 175.328 0.011 0.000 1.081 276 H CA 2.326 58.380 56.048 0.010 0.000 1.345 276 H CB -0.051 29.716 29.762 0.009 0.000 1.393 276 H HN -0.035 8.057 8.280 -0.291 0.013 0.520 277 M N -2.235 117.438 119.600 0.121 0.000 2.213 277 M HA -0.161 4.364 4.480 0.075 0.000 0.263 277 M C 0.391 176.717 176.300 0.042 0.000 1.062 277 M CA 1.368 56.711 55.300 0.071 0.000 1.105 277 M CB 0.176 32.807 32.600 0.052 0.000 1.385 277 M HN -0.206 8.052 8.290 0.119 0.103 0.417 278 S N 0.095 115.808 115.700 0.023 0.000 2.549 278 S HA -0.017 4.460 4.470 0.010 0.000 0.286 278 S C 0.169 174.779 174.600 0.017 0.000 1.314 278 S CA 1.346 59.551 58.200 0.010 0.000 1.062 278 S CB 0.459 63.654 63.200 -0.010 0.000 0.865 278 S HN -0.626 7.578 8.310 0.015 0.115 0.498 279 T N 0.558 115.121 114.554 0.014 0.000 3.144 279 T HA -0.037 4.332 4.350 0.031 0.000 0.249 279 T C 0.492 175.194 174.700 0.004 0.000 1.089 279 T CA 0.476 62.587 62.100 0.018 0.000 0.989 279 T CB 0.065 68.944 68.868 0.019 0.000 0.992 279 T HN 0.170 8.416 8.240 0.010 0.000 0.540 280 I N -0.567 120.000 120.570 -0.005 0.000 2.439 280 I HA -0.158 3.998 4.170 -0.023 0.000 0.251 280 I C 1.155 177.266 176.117 -0.010 0.000 1.139 280 I CA 2.282 63.573 61.300 -0.014 0.000 1.438 280 I CB 0.107 38.098 38.000 -0.016 0.000 1.085 280 I HN -0.233 7.906 8.210 -0.004 0.069 0.427 281 T N -3.078 111.476 114.554 -0.001 0.000 3.014 281 T HA -0.232 4.121 4.350 0.005 0.000 0.263 281 T C 1.622 176.341 174.700 0.032 0.000 1.078 281 T CA 2.594 64.700 62.100 0.009 0.000 1.135 281 T CB 0.224 69.094 68.868 0.003 0.000 0.895 281 T HN -0.439 7.801 8.240 -0.001 0.000 0.480 282 R N 2.345 122.870 120.500 0.041 0.000 2.094 282 R HA -0.211 4.178 4.340 0.082 0.000 0.239 282 R C -0.721 175.640 176.300 0.102 0.000 1.137 282 R CA 4.655 60.800 56.100 0.075 0.000 0.943 282 R CB -2.090 28.260 30.300 0.083 0.000 0.850 282 R HN 0.438 8.633 8.270 0.031 0.093 0.433 283 P HA 0.028 4.555 4.420 0.179 0.000 0.218 283 P C 1.433 178.756 177.300 0.038 0.000 1.152 283 P CA 2.439 65.517 63.100 -0.037 0.000 0.826 283 P CB -0.130 31.373 31.700 -0.328 0.000 0.790 284 I N -1.153 119.434 120.570 0.028 0.000 2.252 284 I HA -0.483 3.725 4.170 0.063 0.000 0.245 284 I C 2.066 178.234 176.117 0.084 0.000 1.102 284 I CA 3.827 65.159 61.300 0.053 0.000 1.385 284 I CB -0.153 37.867 38.000 0.032 0.000 1.064 284 I HN -0.896 7.319 8.210 0.009 0.000 0.414 285 I N -0.067 120.550 120.570 0.078 0.000 2.226 285 I HA -0.539 3.677 4.170 0.077 0.000 0.245 285 I C 2.148 178.324 176.117 0.098 0.000 1.100 285 I CA 4.534 65.884 61.300 0.082 0.000 1.374 285 I CB -0.475 37.569 38.000 0.073 0.000 1.057 285 I HN 0.011 8.261 8.210 0.067 0.000 0.413 286 E N 0.003 120.275 120.200 0.120 0.000 2.077 286 E HA -0.334 4.064 4.350 0.080 0.000 0.193 286 E C 2.699 179.363 176.600 0.106 0.000 0.989 286 E CA 3.271 59.740 56.400 0.116 0.000 0.800 286 E CB -0.103 29.706 29.700 0.182 0.000 0.746 286 E HN -0.671 7.770 8.360 0.134 0.000 0.452 287 L N -1.469 119.834 121.223 0.134 0.000 2.083 287 L HA -0.322 4.038 4.340 0.034 0.000 0.209 287 L C 2.322 179.331 176.870 0.231 0.000 1.083 287 L CA 3.061 57.975 54.840 0.124 0.000 0.752 287 L CB -0.242 41.915 42.059 0.163 0.000 0.899 287 L HN -0.050 8.268 8.230 0.147 0.000 0.433 288 S N 0.248 116.090 115.700 0.236 0.000 2.356 288 S HA -0.416 4.281 4.470 0.378 0.000 0.223 288 S C 2.117 176.838 174.600 0.202 0.000 1.032 288 S CA 4.002 62.353 58.200 0.252 0.000 1.005 288 S CB -0.335 62.949 63.200 0.139 0.000 0.867 288 S HN -0.104 8.220 8.310 0.177 0.092 0.449 289 N N 1.526 120.299 118.700 0.123 0.000 2.166 289 N HA -0.192 4.739 4.740 0.082 -0.141 0.186 289 N C 2.265 177.815 175.510 0.068 0.000 1.019 289 N CA 2.794 55.893 53.050 0.082 0.000 0.856 289 N CB -0.265 38.254 38.487 0.052 0.000 0.993 289 N HN -0.414 8.033 8.380 0.111 0.000 0.426 290 T N 3.511 118.086 114.554 0.036 0.000 2.746 290 T HA -0.315 4.012 4.350 -0.038 0.000 0.267 290 T C 1.546 176.223 174.700 -0.038 0.000 1.039 290 T CA 5.239 67.310 62.100 -0.048 0.000 1.142 290 T CB -0.219 68.561 68.868 -0.148 0.000 0.866 290 T HN -0.225 7.958 8.240 0.047 0.085 0.444 291 F N 0.889 120.849 119.950 0.015 0.000 2.161 291 F HA -0.394 4.139 4.527 0.011 0.000 0.300 291 F C 1.576 177.381 175.800 0.009 0.000 1.089 291 F CA 4.238 62.245 58.000 0.012 0.000 1.282 291 F CB -0.447 38.560 39.000 0.012 0.000 1.010 291 F HN -0.261 8.144 8.300 0.174 0.000 0.485 292 D N -0.749 119.779 120.400 0.213 0.000 2.097 292 D HA -0.303 4.408 4.640 0.119 0.000 0.195 292 D C 2.612 178.961 176.300 0.081 0.000 0.989 292 D CA 3.681 57.754 54.000 0.121 0.000 0.827 292 D CB -0.610 40.243 40.800 0.087 0.000 0.966 292 D HN -0.380 8.114 8.370 0.219 0.008 0.456 293 K N -0.493 119.942 120.400 0.058 0.000 2.097 293 K HA -0.243 4.094 4.320 0.028 0.000 0.206 293 K C 2.376 178.992 176.600 0.028 0.000 1.049 293 K CA 3.125 59.430 56.287 0.030 0.000 0.933 293 K CB 0.011 32.516 32.500 0.009 0.000 0.717 293 K HN -0.635 7.652 8.250 0.061 0.000 0.442 294 I N -0.397 120.193 120.570 0.034 0.000 2.179 294 I HA -0.386 3.791 4.170 0.012 0.000 0.242 294 I C 2.586 178.737 176.117 0.057 0.000 1.088 294 I CA 3.750 65.070 61.300 0.033 0.000 1.357 294 I CB -0.073 37.943 38.000 0.025 0.000 1.051 294 I HN -0.131 8.093 8.210 0.038 0.008 0.409 295 A N -0.311 122.560 122.820 0.085 0.000 1.940 295 A HA -0.265 4.098 4.320 0.071 0.000 0.219 295 A C 1.334 178.945 177.584 0.045 0.000 1.176 295 A CA 2.858 54.938 52.037 0.072 0.000 0.631 295 A CB -0.850 18.197 19.000 0.079 0.000 0.814 295 A HN -0.153 8.065 8.150 0.113 0.000 0.446 296 E N -1.994 118.230 120.200 0.040 0.000 2.478 296 E HA -0.125 4.240 4.350 0.025 0.000 0.198 296 E C 0.208 176.820 176.600 0.021 0.000 1.046 296 E CA -0.362 56.054 56.400 0.027 0.000 0.870 296 E CB 0.439 30.154 29.700 0.024 0.000 0.818 296 E HN -0.373 7.998 8.360 0.046 0.017 0.527 297 G N -0.955 107.858 108.800 0.021 0.000 2.142 297 G HA2 -0.444 3.525 3.960 0.015 0.000 0.225 297 G HA3 -0.444 3.524 3.960 0.013 0.000 0.225 297 G C -0.839 174.067 174.900 0.009 0.000 1.015 297 G CA -0.056 45.053 45.100 0.015 0.000 0.716 297 G HN -0.274 7.850 8.290 0.027 0.182 0.508 298 N N 0.417 119.122 118.700 0.008 0.000 2.462 298 N HA 0.153 4.894 4.740 0.002 0.000 0.242 298 N C -0.119 175.389 175.510 -0.004 0.000 1.010 298 N CA -1.096 51.955 53.050 0.002 0.000 0.939 298 N CB 0.329 38.818 38.487 0.003 0.000 1.127 298 N HN -0.359 8.028 8.380 0.013 0.000 0.509 299 L N 5.080 126.299 121.223 -0.005 0.000 2.848 299 L HA 0.243 4.575 4.340 -0.013 0.000 0.240 299 L C -0.149 176.714 176.870 -0.012 0.000 1.232 299 L CA -0.145 54.689 54.840 -0.010 0.000 1.031 299 L CB -0.939 41.116 42.059 -0.007 0.000 1.338 299 L HN 0.594 8.822 8.230 -0.003 0.000 0.509 300 E N -0.535 119.657 120.200 -0.012 0.000 2.434 300 E HA -0.012 4.330 4.350 -0.014 0.000 0.207 300 E C -0.148 176.441 176.600 -0.018 0.000 0.929 300 E CA -0.068 56.324 56.400 -0.013 0.000 1.001 300 E CB 1.065 30.759 29.700 -0.010 0.000 1.016 300 E HN -0.602 7.842 8.360 -0.010 -0.091 0.502 301 A N 1.628 124.436 122.820 -0.019 0.000 2.483 301 A HA -0.111 4.195 4.320 -0.023 0.000 0.238 301 A C -0.330 177.234 177.584 -0.034 0.000 1.070 301 A CA 0.356 52.378 52.037 -0.025 0.000 0.770 301 A CB 0.502 19.487 19.000 -0.024 0.000 1.008 301 A HN -0.536 7.604 8.150 -0.017 0.000 0.497 302 E N 1.605 121.782 120.200 -0.039 0.000 2.242 302 E HA 0.124 4.448 4.350 -0.044 0.000 0.275 302 E C -0.281 176.283 176.600 -0.061 0.000 1.002 302 E CA -1.119 55.253 56.400 -0.047 0.000 0.841 302 E CB 1.341 31.014 29.700 -0.045 0.000 1.109 302 E HN -0.029 8.309 8.360 -0.037 0.000 0.394 303 V N 3.017 122.892 119.914 -0.065 0.000 2.583 303 V HA 0.117 4.187 4.120 -0.083 0.000 0.287 303 V C -0.865 175.178 176.094 -0.085 0.000 1.051 303 V CA -2.576 59.679 62.300 -0.076 0.000 1.010 303 V CB -0.148 31.631 31.823 -0.073 0.000 0.988 303 V HN 0.191 8.347 8.190 -0.057 0.000 0.478 304 P HA 0.224 4.499 4.420 -0.241 0.000 0.280 304 P C -1.089 176.106 177.300 -0.176 0.000 1.272 304 P CA -0.416 62.531 63.100 -0.256 0.000 0.819 304 P CB 1.279 32.735 31.700 -0.407 0.000 1.122 305 H N -5.796 113.263 119.070 -0.017 0.000 3.010 305 H HA -0.305 4.245 4.556 -0.009 0.000 0.272 305 H C 1.581 176.899 175.328 -0.017 0.000 1.151 305 H CA 1.593 57.633 56.048 -0.013 0.000 1.159 305 H CB -2.380 27.375 29.762 -0.011 0.000 1.295 305 H HN 0.387 8.378 8.280 -0.481 0.000 0.344 306 Q N -1.979 117.841 119.800 0.034 0.000 2.234 306 Q HA -0.354 4.001 4.340 0.025 0.000 0.206 306 Q C -0.493 175.520 176.000 0.022 0.000 0.980 306 Q CA 2.861 58.675 55.803 0.018 0.000 0.869 306 Q CB -0.017 28.715 28.738 -0.010 0.000 0.912 306 Q HN -0.040 8.167 8.270 -0.019 0.052 0.436 307 N N -5.372 113.342 118.700 0.024 0.000 2.383 307 N HA 0.043 4.791 4.740 0.013 0.000 0.192 307 N C -0.589 174.939 175.510 0.031 0.000 1.141 307 N CA 0.017 53.079 53.050 0.020 0.000 0.851 307 N CB -0.363 38.132 38.487 0.012 0.000 0.976 307 N HN -0.176 8.185 8.380 0.022 0.032 0.465 308 R N 0.487 121.016 120.500 0.048 0.000 2.615 308 R HA 0.046 4.409 4.340 0.038 0.000 0.270 308 R C -0.493 175.820 176.300 0.023 0.000 1.081 308 R CA 0.228 56.353 56.100 0.042 0.000 1.154 308 R CB 0.893 31.224 30.300 0.053 0.000 1.063 308 R HN -0.453 7.676 8.270 0.062 0.178 0.519 309 A N 0.198 123.027 122.820 0.014 0.000 2.108 309 A HA -0.022 4.304 4.320 0.009 0.000 0.206 309 A C -0.492 177.094 177.584 0.004 0.000 1.212 309 A CA 0.273 52.315 52.037 0.008 0.000 0.843 309 A CB 0.241 19.246 19.000 0.007 0.000 0.902 309 A HN 0.314 8.473 8.150 0.014 0.000 0.477 310 D N -1.347 119.054 120.400 0.001 0.000 2.414 310 D HA 0.008 4.647 4.640 -0.002 0.000 0.259 310 D C 0.753 177.050 176.300 -0.006 0.000 1.269 310 D CA -1.123 52.874 54.000 -0.004 0.000 1.028 310 D CB -0.095 40.699 40.800 -0.010 0.000 1.093 310 D HN -0.651 7.719 8.370 0.001 0.000 0.545 311 E N -2.661 117.535 120.200 -0.008 0.000 2.219 311 E HA -0.296 4.053 4.350 -0.001 0.000 0.198 311 E C 2.025 178.620 176.600 -0.009 0.000 0.998 311 E CA 3.342 59.739 56.400 -0.005 0.000 0.818 311 E CB -0.267 29.430 29.700 -0.005 0.000 0.741 311 E HN 0.364 8.719 8.360 -0.008 0.000 0.477 312 I N -0.878 119.678 120.570 -0.024 0.000 2.252 312 I HA -0.410 3.739 4.170 -0.035 0.000 0.245 312 I C 1.731 177.838 176.117 -0.017 0.000 1.102 312 I CA 3.098 64.373 61.300 -0.042 0.000 1.385 312 I CB -0.424 37.516 38.000 -0.099 0.000 1.064 312 I HN -0.892 7.404 8.210 -0.027 -0.103 0.414 313 G N -0.191 108.608 108.800 -0.002 0.000 2.418 313 G HA2 -0.335 3.802 3.960 0.043 0.000 0.217 313 G HA3 -0.335 3.720 3.960 0.019 -0.083 0.217 313 G C 0.975 175.883 174.900 0.014 0.000 1.158 313 G CA 2.189 47.301 45.100 0.020 0.000 0.771 313 G HN -0.501 7.911 8.290 -0.009 -0.127 0.545 314 I N 1.936 122.510 120.570 0.007 0.000 2.226 314 I HA -0.496 3.677 4.170 0.006 0.000 0.245 314 I C 1.487 177.609 176.117 0.007 0.000 1.100 314 I CA 3.686 64.990 61.300 0.007 0.000 1.374 314 I CB -0.048 37.955 38.000 0.006 0.000 1.057 314 I HN -0.679 7.534 8.210 0.004 0.000 0.413 315 L N -0.326 120.903 121.223 0.009 0.000 2.046 315 L HA -0.353 4.000 4.340 0.020 0.000 0.208 315 L C 1.191 178.060 176.870 -0.002 0.000 1.077 315 L CA 3.086 57.935 54.840 0.014 0.000 0.747 315 L CB -0.445 41.628 42.059 0.024 0.000 0.896 315 L HN -0.454 7.780 8.230 0.007 0.000 0.432 316 A N -1.660 121.161 122.820 0.003 0.000 1.902 316 A HA -0.404 3.896 4.320 -0.033 0.000 0.217 316 A C 2.060 179.628 177.584 -0.026 0.000 1.181 316 A CA 3.285 55.319 52.037 -0.006 0.000 0.623 316 A CB -0.836 18.192 19.000 0.047 0.000 0.818 316 A HN -0.141 8.017 8.150 0.013 0.000 0.443 317 K N -1.671 118.723 120.400 -0.011 0.000 2.097 317 K HA -0.404 3.905 4.320 -0.018 0.000 0.206 317 K C 2.485 179.071 176.600 -0.023 0.000 1.049 317 K CA 3.284 59.562 56.287 -0.015 0.000 0.933 317 K CB -0.259 32.238 32.500 -0.005 0.000 0.717 317 K HN -0.207 8.043 8.250 0.000 0.000 0.442 318 S N 0.636 116.324 115.700 -0.019 0.000 2.368 318 S HA -0.295 4.170 4.470 -0.008 0.000 0.225 318 S C 1.926 176.500 174.600 -0.043 0.000 1.030 318 S CA 4.184 62.375 58.200 -0.016 0.000 0.999 318 S CB -0.181 63.022 63.200 0.005 0.000 0.844 318 S HN -0.405 7.803 8.310 -0.012 0.096 0.459 319 I N 1.251 121.767 120.570 -0.091 0.000 2.226 319 I HA -0.538 3.523 4.170 -0.181 0.000 0.245 319 I C 1.474 177.519 176.117 -0.121 0.000 1.100 319 I CA 3.832 65.027 61.300 -0.174 0.000 1.374 319 I CB -0.183 37.629 38.000 -0.313 0.000 1.057 319 I HN -0.627 7.534 8.210 -0.083 0.000 0.413 320 E N 0.355 120.504 120.200 -0.085 0.000 2.110 320 E HA -0.412 3.896 4.350 -0.069 0.000 0.193 320 E C 2.073 178.648 176.600 -0.042 0.000 0.988 320 E CA 3.096 59.460 56.400 -0.061 0.000 0.804 320 E CB -0.481 29.192 29.700 -0.044 0.000 0.745 320 E HN -0.281 7.957 8.360 -0.078 0.074 0.458 321 R N -1.218 119.263 120.500 -0.033 0.000 2.081 321 R HA -0.312 4.018 4.340 -0.016 0.000 0.235 321 R C 2.671 178.961 176.300 -0.016 0.000 1.131 321 R CA 3.212 59.301 56.100 -0.019 0.000 0.960 321 R CB -0.186 30.107 30.300 -0.011 0.000 0.856 321 R HN -0.353 7.896 8.270 -0.035 0.000 0.436 322 L N -0.062 121.148 121.223 -0.021 0.000 2.046 322 L HA -0.258 4.084 4.340 0.002 0.000 0.208 322 L C 1.708 178.569 176.870 -0.014 0.000 1.077 322 L CA 2.908 57.742 54.840 -0.009 0.000 0.747 322 L CB -0.231 41.825 42.059 -0.004 0.000 0.896 322 L HN -0.260 7.953 8.230 -0.030 0.000 0.432 323 R N -1.609 118.871 120.500 -0.033 0.000 2.081 323 R HA -0.487 3.839 4.340 -0.023 0.000 0.235 323 R C 2.349 178.638 176.300 -0.018 0.000 1.131 323 R CA 3.873 59.956 56.100 -0.029 0.000 0.960 323 R CB -0.075 30.197 30.300 -0.046 0.000 0.856 323 R HN -0.193 8.048 8.270 -0.049 0.000 0.436 324 R N -2.102 118.387 120.500 -0.018 0.000 2.081 324 R HA -0.360 3.972 4.340 -0.012 0.000 0.235 324 R C 2.280 178.577 176.300 -0.006 0.000 1.131 324 R CA 3.490 59.583 56.100 -0.012 0.000 0.960 324 R CB -0.113 30.180 30.300 -0.012 0.000 0.856 324 R HN -0.185 8.072 8.270 -0.022 0.000 0.436 325 S N 0.302 115.999 115.700 -0.004 0.000 2.382 325 S HA -0.301 4.169 4.470 0.001 0.000 0.228 325 S C 2.202 176.804 174.600 0.003 0.000 1.027 325 S CA 3.264 61.464 58.200 0.001 0.000 0.991 325 S CB -0.224 62.978 63.200 0.004 0.000 0.823 325 S HN -0.320 7.986 8.310 -0.006 0.000 0.469 326 L N 2.007 123.231 121.223 0.003 0.000 2.046 326 L HA -0.378 3.967 4.340 0.008 0.000 0.208 326 L C 1.835 178.707 176.870 0.003 0.000 1.077 326 L CA 2.928 57.772 54.840 0.005 0.000 0.747 326 L CB -0.503 41.559 42.059 0.006 0.000 0.896 326 L HN -0.262 7.880 8.230 0.001 0.088 0.432 327 K N -0.249 120.150 120.400 -0.001 0.000 2.057 327 K HA -0.351 3.969 4.320 -0.001 0.000 0.207 327 K C 2.510 179.110 176.600 -0.000 0.000 1.049 327 K CA 3.500 59.786 56.287 -0.001 0.000 0.931 327 K CB -0.147 32.350 32.500 -0.004 0.000 0.714 327 K HN -0.664 7.584 8.250 -0.003 0.000 0.440 328 V N -0.146 119.767 119.914 -0.000 0.000 2.343 328 V HA -0.361 3.759 4.120 -0.000 0.000 0.247 328 V C 2.065 178.160 176.094 0.002 0.000 1.051 328 V CA 3.449 65.749 62.300 0.001 0.000 1.036 328 V CB -0.433 31.391 31.823 0.001 0.000 0.654 328 V HN -0.463 7.726 8.190 -0.001 0.000 0.451 329 A N -0.534 122.288 122.820 0.003 0.000 1.902 329 A HA -0.333 3.990 4.320 0.004 0.000 0.217 329 A C 1.678 179.264 177.584 0.004 0.000 1.181 329 A CA 2.621 54.661 52.037 0.004 0.000 0.623 329 A CB -0.257 18.747 19.000 0.006 0.000 0.818 329 A HN -0.357 7.795 8.150 0.003 0.000 0.443 330 M N -2.494 117.108 119.600 0.004 0.000 2.213 330 M HA -0.206 4.276 4.480 0.004 0.000 0.263 330 M C 1.267 177.568 176.300 0.002 0.000 1.062 330 M CA 1.418 56.721 55.300 0.003 0.000 1.105 330 M CB -0.033 32.569 32.600 0.003 0.000 1.385 330 M HN -0.280 8.012 8.290 0.004 0.000 0.417 331 E N 0.000 120.201 120.200 0.002 0.000 2.725 331 E HA 0.000 4.351 4.350 0.001 0.000 0.291 331 E CA 0.000 56.401 56.400 0.001 0.000 0.976 331 E CB 0.000 29.700 29.700 0.000 0.000 0.812 331 E HN 0.000 8.255 8.360 0.001 0.106 0.440