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 2kkr_1_A DATA FIRST_RESID 339 DATA SEQUENCE REFDPDIHCG VIDLDTKKPC TRSLTCKTHS LTQRRAVQGR RKRFDVLLAE DATA SEQUENCE HKNKTREKE 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 339 R HA 0.000 4.362 4.340 0.037 0.000 0.208 339 R C 0.000 176.343 176.300 0.071 0.000 0.893 339 R CA 0.000 56.129 56.100 0.048 0.000 0.921 339 R CB 0.000 30.328 30.300 0.046 0.000 0.687 340 E N 2.163 122.416 120.200 0.088 0.000 2.256 340 E HA 0.056 4.475 4.350 0.115 0.000 0.243 340 E C -1.399 175.288 176.600 0.146 0.000 0.925 340 E CA -1.082 55.381 56.400 0.104 0.000 0.748 340 E CB -0.023 29.715 29.700 0.065 0.000 1.206 340 E HN -0.061 8.350 8.360 0.086 0.000 0.428 341 F N 6.199 126.180 119.950 0.053 0.000 2.395 341 F HA -0.364 4.217 4.527 0.090 0.000 0.421 341 F C -0.815 175.064 175.800 0.132 0.000 0.942 341 F CA 1.072 59.122 58.000 0.083 0.000 1.107 341 F CB 0.100 39.125 39.000 0.041 0.000 0.895 341 F HN -0.147 8.238 8.300 0.239 0.058 0.522 342 D N 9.464 129.552 120.400 -0.519 0.000 2.461 342 D HA 0.444 4.760 4.640 -0.542 0.000 0.240 342 D C -1.104 174.657 176.300 -0.900 0.000 1.094 342 D CA -2.085 51.568 54.000 -0.577 0.000 0.868 342 D CB 2.049 42.702 40.800 -0.244 0.000 1.062 342 D HN -0.268 8.086 8.370 -0.026 0.000 0.530 343 P HA -0.043 4.142 4.420 -0.391 0.000 0.221 343 P C 0.711 177.902 177.300 -0.182 0.000 1.150 343 P CA 1.928 64.717 63.100 -0.518 0.000 0.800 343 P CB 0.431 32.034 31.700 -0.161 0.000 0.787 344 D N -4.228 116.055 120.400 -0.195 0.000 2.264 344 D HA -0.217 4.386 4.640 -0.062 0.000 0.208 344 D C 0.311 176.543 176.300 -0.113 0.000 0.966 344 D CA 3.851 57.784 54.000 -0.111 0.000 0.864 344 D CB 0.032 40.767 40.800 -0.107 0.000 0.933 344 D HN 0.386 8.572 8.370 -0.260 0.029 0.499 345 I N -9.362 111.094 120.570 -0.191 0.000 4.433 345 I HA 0.200 4.281 4.170 -0.147 0.000 0.322 345 I C -1.065 174.912 176.117 -0.234 0.000 1.284 345 I CA -0.298 60.854 61.300 -0.247 0.000 1.269 345 I CB 2.364 40.128 38.000 -0.394 0.000 1.219 345 I HN -0.800 7.074 8.210 -0.245 0.189 0.436 346 H N -0.656 118.401 119.070 -0.022 0.000 2.585 346 H HA 0.286 4.882 4.556 0.067 0.000 0.338 346 H C -0.151 175.278 175.328 0.167 0.000 1.295 346 H CA -0.428 55.665 56.048 0.074 0.000 1.356 346 H CB 2.788 32.615 29.762 0.108 0.000 1.736 346 H HN -0.183 7.921 8.280 -0.124 0.101 0.629 347 C N -1.155 118.364 119.300 0.365 0.000 2.422 347 C HA -0.364 4.195 4.460 0.164 0.000 0.279 347 C C 0.774 175.871 174.990 0.178 0.000 1.305 347 C CA 1.827 60.967 59.018 0.203 0.000 1.757 347 C CB -0.880 26.949 27.740 0.149 0.000 1.962 347 C HN 0.324 8.798 8.230 0.405 0.000 0.499 348 G N -1.601 107.425 108.800 0.377 0.000 2.353 348 G HA2 -0.427 3.783 3.960 0.416 0.000 0.258 348 G HA3 -0.427 3.726 3.960 0.320 0.000 0.258 348 G C -1.139 173.705 174.900 -0.093 0.000 1.013 348 G CA 1.086 46.355 45.100 0.282 0.000 0.622 348 G HN 0.076 8.612 8.290 0.572 0.097 0.535 349 V N 2.863 122.713 119.914 -0.105 0.000 2.405 349 V HA -0.105 3.894 4.120 -0.202 0.000 0.264 349 V C -0.410 175.611 176.094 -0.122 0.000 1.048 349 V CA -0.389 61.783 62.300 -0.214 0.000 0.966 349 V CB 0.306 31.836 31.823 -0.488 0.000 1.015 349 V HN -0.303 7.724 8.190 -0.042 0.138 0.477 350 I N 8.669 129.158 120.570 -0.136 0.000 2.752 350 I HA -0.319 3.909 4.170 -0.118 -0.128 0.286 350 I C -0.462 175.681 176.117 0.042 0.000 1.180 350 I CA 0.728 61.975 61.300 -0.087 0.000 1.404 350 I CB -0.763 37.169 38.000 -0.114 0.000 1.389 350 I HN 0.051 8.166 8.210 -0.159 0.000 0.549 351 D N 8.184 128.628 120.400 0.074 0.000 2.264 351 D HA 0.016 4.833 4.640 0.295 0.000 0.250 351 D C 0.383 176.692 176.300 0.014 0.000 1.113 351 D CA -0.401 53.660 54.000 0.102 0.000 0.871 351 D CB 2.067 42.853 40.800 -0.023 0.000 1.167 351 D HN 0.521 8.784 8.370 -0.007 0.103 0.447 352 L N 5.135 126.369 121.223 0.018 0.000 2.552 352 L HA -0.052 4.283 4.340 -0.007 0.000 0.227 352 L C 0.649 177.496 176.870 -0.038 0.000 1.146 352 L CA 1.746 56.581 54.840 -0.008 0.000 0.858 352 L CB -0.478 41.585 42.059 0.007 0.000 0.969 352 L HN 0.602 8.867 8.230 0.058 0.000 0.451 353 D N -0.485 119.876 120.400 -0.065 0.000 2.214 353 D HA -0.101 4.508 4.640 -0.052 0.000 0.217 353 D C 1.284 177.552 176.300 -0.052 0.000 0.973 353 D CA 2.078 56.039 54.000 -0.064 0.000 0.880 353 D CB 0.959 41.707 40.800 -0.086 0.000 1.031 353 D HN -0.421 8.032 8.370 -0.091 -0.138 0.468 354 T N -3.627 110.891 114.554 -0.059 0.000 3.035 354 T HA -0.100 4.223 4.350 -0.045 0.000 0.259 354 T C 0.656 175.329 174.700 -0.044 0.000 1.078 354 T CA 0.354 62.424 62.100 -0.050 0.000 1.132 354 T CB 1.236 70.071 68.868 -0.054 0.000 0.900 354 T HN -0.575 7.775 8.240 -0.073 -0.155 0.480 355 K N -2.077 118.296 120.400 -0.045 0.000 3.125 355 K HA -0.323 4.108 4.320 -0.040 -0.135 0.268 355 K C -1.386 175.179 176.600 -0.058 0.000 1.078 355 K CA 1.191 57.452 56.287 -0.044 0.000 0.775 355 K CB -2.728 29.751 32.500 -0.035 0.000 1.253 355 K HN 0.315 8.426 8.250 -0.045 0.112 0.486 356 K N -5.134 115.221 120.400 -0.076 0.000 2.522 356 K HA 0.519 4.767 4.320 -0.121 0.000 0.275 356 K C -2.836 173.658 176.600 -0.176 0.000 1.006 356 K CA -2.570 53.649 56.287 -0.113 0.000 0.890 356 K CB 1.907 34.358 32.500 -0.082 0.000 1.475 356 K HN -0.717 7.475 8.250 -0.068 0.017 0.441 357 P HA -0.037 4.223 4.420 -0.401 -0.081 0.271 357 P C -1.396 175.727 177.300 -0.294 0.000 1.244 357 P CA -0.726 62.044 63.100 -0.549 0.000 0.793 357 P CB 0.312 31.102 31.700 -1.516 0.000 0.984 358 C N 1.189 120.393 119.300 -0.160 0.000 2.168 358 C HA 0.031 4.485 4.460 -0.009 0.000 0.333 358 C C 0.013 175.079 174.990 0.126 0.000 1.106 358 C CA -0.582 58.452 59.018 0.027 0.000 1.574 358 C CB -1.341 26.475 27.740 0.126 0.000 2.055 358 C HN 0.167 8.201 8.230 -0.229 0.059 0.473 359 T N 9.158 123.718 114.554 0.010 0.000 3.242 359 T HA 0.244 4.401 4.350 -0.321 0.000 0.253 359 T C -0.380 173.998 174.700 -0.537 0.000 0.946 359 T CA -0.998 60.890 62.100 -0.352 0.000 0.944 359 T CB -0.859 67.923 68.868 -0.144 0.000 1.122 359 T HN 0.028 8.255 8.240 -0.022 0.000 0.546 360 R N 1.346 121.722 120.500 -0.206 0.000 2.065 360 R HA -0.082 4.189 4.340 -0.115 0.000 0.224 360 R C -0.447 175.827 176.300 -0.045 0.000 1.161 360 R CA 1.481 57.517 56.100 -0.108 0.000 0.923 360 R CB 0.467 30.747 30.300 -0.032 0.000 0.822 360 R HN -0.366 7.757 8.270 -0.081 0.099 0.437 361 S N -5.444 110.297 115.700 0.067 0.000 2.703 361 S HA 0.128 4.804 4.470 0.343 0.000 0.273 361 S C 0.497 175.171 174.600 0.124 0.000 1.178 361 S CA -0.933 57.352 58.200 0.142 0.000 0.838 361 S CB 2.101 65.302 63.200 0.000 0.000 1.178 361 S HN -0.397 7.947 8.310 0.057 0.000 0.494 362 L N -2.166 119.021 121.223 -0.060 0.000 2.418 362 L HA 0.118 4.576 4.340 0.197 0.000 0.218 362 L C 0.492 177.408 176.870 0.077 0.000 1.125 362 L CA 1.344 56.183 54.840 -0.002 0.000 0.835 362 L CB 0.023 41.982 42.059 -0.166 0.000 0.953 362 L HN 0.313 8.383 8.230 -0.266 0.000 0.454 363 T N -2.276 112.225 114.554 -0.089 0.000 3.331 363 T HA -0.018 4.466 4.350 0.223 0.000 0.282 363 T C -0.624 174.124 174.700 0.079 0.000 1.010 363 T CA -1.544 60.594 62.100 0.064 0.000 0.928 363 T CB -0.223 68.669 68.868 0.041 0.000 1.154 363 T HN -0.812 7.237 8.240 -0.210 0.065 0.516 364 C N 3.557 122.904 119.300 0.079 0.000 1.912 364 C HA -0.295 4.188 4.460 0.038 0.000 0.414 364 C C 0.974 175.996 174.990 0.054 0.000 1.545 364 C CA 0.670 59.725 59.018 0.063 0.000 1.468 364 C CB -0.566 27.234 27.740 0.099 0.000 2.697 364 C HN -0.422 7.763 8.230 0.097 0.103 0.597 365 K N 8.682 129.094 120.400 0.021 0.000 2.418 365 K HA -0.143 4.197 4.320 0.033 0.000 0.195 365 K C 0.341 176.929 176.600 -0.021 0.000 1.035 365 K CA 1.891 58.185 56.287 0.013 0.000 1.003 365 K CB 0.039 32.543 32.500 0.007 0.000 0.793 365 K HN 0.691 8.947 8.250 0.009 0.000 0.494 366 T N -0.952 113.559 114.554 -0.072 0.000 2.978 366 T HA -0.114 4.150 4.350 -0.143 0.000 0.262 366 T C -0.143 174.465 174.700 -0.154 0.000 1.063 366 T CA 1.794 63.784 62.100 -0.184 0.000 1.140 366 T CB 0.721 69.360 68.868 -0.380 0.000 0.886 366 T HN -0.523 7.615 8.240 -0.061 0.066 0.470 367 H N 0.176 119.225 119.070 -0.035 0.000 2.572 367 H HA 0.211 4.738 4.556 -0.048 0.000 0.359 367 H C -1.424 173.876 175.328 -0.046 0.000 1.134 367 H CA -2.451 53.566 56.048 -0.053 0.000 1.187 367 H CB 3.217 32.928 29.762 -0.086 0.000 1.597 367 H HN -0.790 7.472 8.280 0.056 0.053 0.524 368 S N 1.607 117.365 115.700 0.096 0.000 2.603 368 S HA 0.046 4.547 4.470 0.052 0.000 0.268 368 S C 1.274 175.869 174.600 -0.008 0.000 1.317 368 S CA -0.815 57.410 58.200 0.040 0.000 1.012 368 S CB 1.752 64.970 63.200 0.030 0.000 0.926 368 S HN 0.366 8.741 8.310 0.109 0.000 0.539 369 L N 1.966 123.204 121.223 0.025 0.000 2.064 369 L HA -0.283 4.097 4.340 0.066 0.000 0.216 369 L C 1.182 178.029 176.870 -0.037 0.000 1.077 369 L CA 3.697 58.565 54.840 0.048 0.000 0.766 369 L CB -1.335 40.800 42.059 0.126 0.000 0.890 369 L HN 0.657 8.919 8.230 0.052 0.000 0.435 370 T N -1.201 113.337 114.554 -0.027 0.000 2.867 370 T HA -0.323 4.017 4.350 -0.016 0.000 0.268 370 T C 2.373 177.001 174.700 -0.119 0.000 1.057 370 T CA 4.373 66.446 62.100 -0.044 0.000 1.136 370 T CB -0.673 68.182 68.868 -0.021 0.000 0.874 370 T HN 0.043 8.259 8.240 -0.005 0.021 0.466 371 Q N 0.505 120.206 119.800 -0.165 0.000 2.245 371 Q HA -0.187 4.029 4.340 -0.206 0.000 0.201 371 Q C 2.506 178.277 176.000 -0.383 0.000 0.955 371 Q CA 2.950 58.599 55.803 -0.255 0.000 0.870 371 Q CB -0.231 28.341 28.738 -0.277 0.000 0.945 371 Q HN 0.067 8.088 8.270 -0.129 0.171 0.461 372 R N -0.758 119.451 120.500 -0.485 0.000 2.075 372 R HA -0.119 3.867 4.340 -0.590 0.000 0.226 372 R C 2.650 178.570 176.300 -0.634 0.000 1.114 372 R CA 2.438 58.068 56.100 -0.783 0.000 0.972 372 R CB -0.362 28.922 30.300 -1.694 0.000 0.869 372 R HN -0.538 7.364 8.270 -0.402 0.126 0.437 373 R N -0.950 119.306 120.500 -0.406 0.000 2.092 373 R HA -0.297 4.092 4.340 0.083 0.000 0.231 373 R C 1.443 177.713 176.300 -0.051 0.000 1.119 373 R CA 2.943 59.007 56.100 -0.061 0.000 0.970 373 R CB -0.182 30.160 30.300 0.071 0.000 0.864 373 R HN -0.212 7.761 8.270 -0.376 0.072 0.440 374 A N -2.407 120.355 122.820 -0.098 0.000 1.940 374 A HA -0.156 4.140 4.320 -0.040 0.000 0.219 374 A C 0.339 177.882 177.584 -0.068 0.000 1.176 374 A CA 1.842 53.835 52.037 -0.073 0.000 0.631 374 A CB 0.164 19.108 19.000 -0.092 0.000 0.814 374 A HN -0.062 7.898 8.150 -0.137 0.108 0.446 375 V N 0.730 120.584 119.914 -0.101 0.000 2.432 375 V HA -0.032 4.056 4.120 -0.054 0.000 0.271 375 V C -1.360 174.730 176.094 -0.007 0.000 1.046 375 V CA -0.879 61.380 62.300 -0.067 0.000 0.945 375 V CB 0.632 32.392 31.823 -0.105 0.000 0.992 375 V HN -0.800 7.275 8.190 -0.156 0.021 0.471 376 Q N 8.422 128.231 119.800 0.016 0.000 3.027 376 Q HA 0.107 4.481 4.340 0.056 0.000 0.260 376 Q C -0.681 175.364 176.000 0.075 0.000 1.379 376 Q CA -0.419 55.411 55.803 0.045 0.000 1.038 376 Q CB -1.804 26.955 28.738 0.035 0.000 1.578 376 Q HN 0.615 8.886 8.270 0.003 0.000 0.571 377 G N 2.215 111.079 108.800 0.107 0.000 2.486 377 G HA2 0.025 4.106 3.960 0.201 0.000 0.210 377 G HA3 0.025 4.137 3.960 0.252 0.000 0.210 377 G C -0.435 174.540 174.900 0.125 0.000 1.168 377 G CA -0.205 45.002 45.100 0.178 0.000 0.820 377 G HN -0.062 8.216 8.290 0.094 0.068 0.544 378 R N -1.749 118.817 120.500 0.111 0.000 2.801 378 R HA -0.053 4.479 4.340 0.039 -0.168 0.273 378 R C 0.700 177.028 176.300 0.047 0.000 1.080 378 R CA 0.095 56.238 56.100 0.072 0.000 1.197 378 R CB 0.599 30.961 30.300 0.103 0.000 1.109 378 R HN -0.214 8.135 8.270 0.132 0.000 0.535 379 R N -1.060 119.454 120.500 0.023 0.000 2.310 379 R HA -0.012 4.340 4.340 0.019 0.000 0.202 379 R C -0.354 175.957 176.300 0.018 0.000 0.933 379 R CA 1.080 57.188 56.100 0.015 0.000 1.054 379 R CB -0.247 30.052 30.300 -0.002 0.000 0.985 379 R HN 0.383 8.660 8.270 0.011 0.000 0.489 380 K N -1.585 118.831 120.400 0.027 0.000 2.283 380 K HA 0.237 4.568 4.320 0.019 0.000 0.257 380 K C -1.395 175.234 176.600 0.047 0.000 1.066 380 K CA -2.282 54.020 56.287 0.025 0.000 0.891 380 K CB 2.414 34.919 32.500 0.009 0.000 1.438 380 K HN -0.680 7.529 8.250 0.037 0.064 0.464 381 R N -2.472 118.053 120.500 0.042 0.000 2.827 381 R HA 0.018 4.414 4.340 0.092 0.000 0.269 381 R C 1.377 177.737 176.300 0.101 0.000 1.048 381 R CA -0.887 55.256 56.100 0.071 0.000 1.173 381 R CB 0.019 30.346 30.300 0.045 0.000 1.070 381 R HN 0.211 8.496 8.270 0.024 0.000 0.498 382 F N 2.621 122.580 119.950 0.016 0.000 2.146 382 F HA -0.269 4.272 4.527 0.023 0.000 0.298 382 F C 0.796 176.611 175.800 0.024 0.000 1.096 382 F CA 3.431 61.443 58.000 0.020 0.000 1.275 382 F CB 0.087 39.097 39.000 0.018 0.000 1.008 382 F HN 0.596 9.050 8.300 0.257 0.000 0.480 383 D N -0.668 119.563 120.400 -0.283 0.000 2.144 383 D HA -0.240 4.045 4.640 -0.592 0.000 0.199 383 D C 2.426 178.573 176.300 -0.254 0.000 0.984 383 D CA 4.075 57.868 54.000 -0.346 0.000 0.834 383 D CB -0.711 40.031 40.800 -0.098 0.000 0.955 383 D HN 0.168 8.549 8.370 0.020 0.000 0.465 384 V N 0.343 120.170 119.914 -0.144 0.000 2.548 384 V HA -0.217 3.852 4.120 -0.084 0.000 0.249 384 V C 0.991 177.024 176.094 -0.101 0.000 1.055 384 V CA 2.944 65.189 62.300 -0.092 0.000 1.065 384 V CB -0.286 31.511 31.823 -0.044 0.000 0.681 384 V HN -0.309 7.804 8.190 -0.100 0.018 0.462 385 L N 0.635 121.784 121.223 -0.124 0.000 2.044 385 L HA -0.271 4.039 4.340 -0.049 0.000 0.205 385 L C 1.796 178.590 176.870 -0.127 0.000 1.075 385 L CA 2.950 57.735 54.840 -0.092 0.000 0.747 385 L CB -0.795 41.244 42.059 -0.033 0.000 0.903 385 L HN -0.535 7.517 8.230 -0.132 0.098 0.435 386 L N -1.568 119.464 121.223 -0.318 0.000 2.131 386 L HA -0.368 3.913 4.340 -0.099 0.000 0.210 386 L C 1.587 178.399 176.870 -0.097 0.000 1.092 386 L CA 2.738 57.421 54.840 -0.261 0.000 0.759 386 L CB -0.534 41.174 42.059 -0.585 0.000 0.903 386 L HN 0.713 8.447 8.230 -0.518 0.186 0.435 387 A N -1.908 120.837 122.820 -0.126 0.000 1.972 387 A HA -0.349 3.928 4.320 -0.072 0.000 0.219 387 A C 1.955 179.506 177.584 -0.056 0.000 1.169 387 A CA 3.421 55.411 52.037 -0.079 0.000 0.635 387 A CB -1.037 17.918 19.000 -0.076 0.000 0.810 387 A HN 0.078 8.012 8.150 -0.177 0.110 0.446 388 E N -2.134 118.041 120.200 -0.042 0.000 2.107 388 E HA -0.334 3.993 4.350 -0.039 0.000 0.191 388 E C 2.359 178.947 176.600 -0.019 0.000 0.982 388 E CA 2.526 58.908 56.400 -0.029 0.000 0.809 388 E CB -0.211 29.478 29.700 -0.019 0.000 0.756 388 E HN -0.522 7.686 8.360 -0.051 0.121 0.459 389 H N 1.317 120.353 119.070 -0.055 0.000 2.321 389 H HA -0.299 4.244 4.556 -0.023 0.000 0.300 389 H C 1.794 177.107 175.328 -0.026 0.000 1.087 389 H CA 3.527 59.556 56.048 -0.032 0.000 1.319 389 H CB 0.029 29.779 29.762 -0.020 0.000 1.379 389 H HN -0.201 8.032 8.280 0.075 0.092 0.501 390 K N -2.541 117.737 120.400 -0.204 0.000 2.211 390 K HA -0.302 3.966 4.320 -0.312 -0.136 0.203 390 K C 3.039 179.540 176.600 -0.166 0.000 1.050 390 K CA 1.869 58.033 56.287 -0.205 0.000 0.945 390 K CB -0.897 31.552 32.500 -0.085 0.000 0.732 390 K HN 0.542 8.648 8.250 -0.047 0.116 0.451 391 N N -0.760 117.865 118.700 -0.126 0.000 2.309 391 N HA -0.242 4.449 4.740 -0.082 0.000 0.182 391 N C 1.545 176.991 175.510 -0.107 0.000 1.018 391 N CA 3.068 56.062 53.050 -0.093 0.000 0.876 391 N CB 0.271 38.720 38.487 -0.063 0.000 0.972 391 N HN -0.162 8.039 8.380 -0.106 0.116 0.434 392 K N 0.601 120.909 120.400 -0.154 0.000 2.102 392 K HA 0.047 4.313 4.320 -0.089 0.000 0.208 392 K C 0.938 177.425 176.600 -0.188 0.000 1.027 392 K CA 1.639 57.842 56.287 -0.140 0.000 0.958 392 K CB 0.851 33.286 32.500 -0.109 0.000 0.819 392 K HN -0.521 7.486 8.250 -0.190 0.129 0.453 393 T N 2.008 116.331 114.554 -0.384 0.000 3.255 393 T HA 0.349 4.602 4.350 -0.162 0.000 0.243 393 T C 0.208 174.711 174.700 -0.329 0.000 1.057 393 T CA -0.866 61.028 62.100 -0.343 0.000 1.121 393 T CB -0.810 67.880 68.868 -0.297 0.000 1.104 393 T HN 0.373 8.138 8.240 -0.611 0.108 0.571 394 R N 1.124 121.496 120.500 -0.213 0.000 2.476 394 R HA -0.336 3.935 4.340 -0.110 0.003 0.214 394 R C -0.951 175.321 176.300 -0.046 0.000 1.196 394 R CA 1.122 57.157 56.100 -0.109 0.000 1.172 394 R CB -1.957 28.294 30.300 -0.081 0.000 0.796 394 R HN -0.162 7.846 8.270 -0.228 0.125 0.491 395 E N 0.863 121.047 120.200 -0.028 0.000 2.081 395 E HA 0.079 4.433 4.350 0.006 0.000 0.276 395 E C -1.416 175.212 176.600 0.047 0.000 0.950 395 E CA -0.647 55.760 56.400 0.012 0.000 0.776 395 E CB 0.488 30.201 29.700 0.020 0.000 1.094 395 E HN -0.424 7.745 8.360 -0.051 0.160 0.402 396 K N 4.380 124.805 120.400 0.042 0.000 2.375 396 K HA 0.311 4.678 4.320 0.079 0.000 0.249 396 K C -0.752 175.875 176.600 0.044 0.000 0.942 396 K CA -0.681 55.641 56.287 0.058 0.000 0.806 396 K CB 1.806 34.340 32.500 0.058 0.000 1.227 396 K HN 0.227 8.493 8.250 0.027 0.000 0.430 397 E N 0.000 120.228 120.200 0.047 0.000 0.000 397 E HA 0.000 4.368 4.350 0.031 0.000 0.000 397 E CA 0.000 56.422 56.400 0.036 0.000 0.000 397 E CB 0.000 29.721 29.700 0.035 0.000 0.000 397 E HN 0.000 8.394 8.360 0.057 0.000 0.000