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 1u2n_1_A DATA FIRST_RESID 340 DATA SEQUENCE ATGPTADPEK RKLIQQQLVL LLHAHKCQRR EQANGEVRAC SLPHCRTMKN DATA SEQUENCE VLNHMTHCQA PKACQVAHCA SSRQIISHWK NCTRHDCPVC LPLKNASDKR 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 340 A HA 0.000 4.321 4.320 0.001 0.000 0.244 340 A C 0.000 177.585 177.584 0.001 0.000 1.274 340 A CA 0.000 52.037 52.037 0.000 0.000 0.836 340 A CB 0.000 19.000 19.000 0.001 0.000 0.831 341 T N -2.635 111.923 114.554 0.007 0.000 3.035 341 T HA -0.119 4.239 4.350 0.012 0.000 0.268 341 T C 0.933 175.640 174.700 0.012 0.000 1.109 341 T CA 1.159 63.267 62.100 0.013 0.000 1.119 341 T CB 0.054 68.936 68.868 0.022 0.000 0.900 341 T HN 0.239 8.484 8.240 0.008 0.000 0.503 342 G N 2.411 111.215 108.800 0.008 0.000 2.583 342 G HA2 0.111 4.078 3.960 0.011 0.000 0.275 342 G HA3 0.111 4.074 3.960 0.005 0.000 0.275 342 G C -0.616 174.283 174.900 -0.002 0.000 1.342 342 G CA -1.268 43.836 45.100 0.006 0.000 1.030 342 G HN -0.082 8.160 8.290 0.007 0.052 0.520 343 P HA -0.010 4.403 4.420 -0.011 0.000 0.249 343 P C -1.040 176.255 177.300 -0.008 0.000 1.686 343 P CA -0.406 62.690 63.100 -0.006 0.000 0.873 343 P CB -1.760 29.939 31.700 -0.001 0.000 1.828 344 T N 4.112 118.660 114.554 -0.010 0.000 2.871 344 T HA -0.138 4.208 4.350 -0.007 0.000 0.296 344 T C 0.661 175.354 174.700 -0.012 0.000 0.998 344 T CA 1.956 64.050 62.100 -0.010 0.000 1.162 344 T CB 0.967 69.829 68.868 -0.011 0.000 0.947 344 T HN -0.189 7.946 8.240 -0.011 0.098 0.536 345 A N 5.568 128.382 122.820 -0.009 0.000 2.303 345 A HA 0.088 4.402 4.320 -0.010 0.000 0.217 345 A C -0.473 177.106 177.584 -0.009 0.000 1.205 345 A CA 0.100 52.132 52.037 -0.009 0.000 0.875 345 A CB 0.170 19.166 19.000 -0.006 0.000 0.910 345 A HN 0.411 8.557 8.150 -0.007 0.000 0.501 346 D N 0.733 121.127 120.400 -0.009 0.000 2.502 346 D HA 0.031 4.666 4.640 -0.008 0.000 0.249 346 D C -0.350 175.943 176.300 -0.011 0.000 1.188 346 D CA -1.507 52.487 54.000 -0.009 0.000 0.890 346 D CB 0.435 41.229 40.800 -0.009 0.000 1.140 346 D HN -0.342 8.022 8.370 -0.009 0.000 0.505 347 P HA -0.293 4.120 4.420 -0.012 0.000 0.216 347 P C 0.985 178.276 177.300 -0.015 0.000 1.150 347 P CA 1.882 64.975 63.100 -0.012 0.000 0.843 347 P CB 0.377 32.071 31.700 -0.009 0.000 0.787 348 E N -2.595 117.596 120.200 -0.015 0.000 2.106 348 E HA -0.373 3.965 4.350 -0.021 0.000 0.192 348 E C 1.994 178.581 176.600 -0.022 0.000 0.984 348 E CA 3.017 59.406 56.400 -0.019 0.000 0.806 348 E CB -0.177 29.513 29.700 -0.016 0.000 0.750 348 E HN -0.047 8.532 8.360 -0.013 -0.226 0.458 349 K N -0.323 120.066 120.400 -0.019 0.000 2.026 349 K HA -0.308 3.999 4.320 -0.021 0.000 0.208 349 K C 2.576 179.161 176.600 -0.025 0.000 1.048 349 K CA 2.869 59.144 56.287 -0.021 0.000 0.929 349 K CB -0.383 32.107 32.500 -0.017 0.000 0.713 349 K HN -0.601 7.692 8.250 -0.016 -0.053 0.439 350 R N -1.722 118.764 120.500 -0.023 0.000 2.103 350 R HA -0.401 3.921 4.340 -0.029 0.000 0.234 350 R C 2.573 178.856 176.300 -0.027 0.000 1.132 350 R CA 2.513 58.598 56.100 -0.025 0.000 0.925 350 R CB -1.020 29.268 30.300 -0.019 0.000 0.842 350 R HN -0.311 7.947 8.270 -0.020 0.000 0.430 351 K N -0.600 119.784 120.400 -0.027 0.000 2.057 351 K HA -0.242 4.060 4.320 -0.030 0.000 0.207 351 K C 2.899 179.472 176.600 -0.044 0.000 1.049 351 K CA 2.947 59.214 56.287 -0.033 0.000 0.931 351 K CB -0.481 32.000 32.500 -0.032 0.000 0.714 351 K HN -0.373 7.862 8.250 -0.024 0.000 0.440 352 L N -0.451 120.745 121.223 -0.044 0.000 2.027 352 L HA -0.322 3.975 4.340 -0.072 0.000 0.206 352 L C 2.256 179.099 176.870 -0.046 0.000 1.074 352 L CA 3.062 57.871 54.840 -0.053 0.000 0.745 352 L CB -0.162 41.871 42.059 -0.042 0.000 0.898 352 L HN 0.072 8.173 8.230 -0.037 0.106 0.433 353 I N -0.628 119.920 120.570 -0.036 0.000 2.179 353 I HA -0.611 3.544 4.170 -0.025 0.000 0.242 353 I C 1.414 177.511 176.117 -0.033 0.000 1.088 353 I CA 4.206 65.487 61.300 -0.031 0.000 1.357 353 I CB 0.124 38.104 38.000 -0.033 0.000 1.051 353 I HN 0.498 8.579 8.210 -0.034 0.110 0.409 354 Q N -1.077 118.702 119.800 -0.035 0.000 2.167 354 Q HA -0.395 3.931 4.340 -0.022 0.000 0.202 354 Q C 2.104 178.083 176.000 -0.035 0.000 0.970 354 Q CA 2.879 58.665 55.803 -0.028 0.000 0.855 354 Q CB -0.988 27.737 28.738 -0.021 0.000 0.911 354 Q HN -0.130 8.118 8.270 -0.035 0.000 0.438 355 Q N 0.105 119.876 119.800 -0.049 0.000 2.123 355 Q HA -0.306 4.000 4.340 -0.056 0.000 0.199 355 Q C 2.487 178.447 176.000 -0.067 0.000 0.966 355 Q CA 2.963 58.727 55.803 -0.066 0.000 0.845 355 Q CB -0.191 28.490 28.738 -0.096 0.000 0.907 355 Q HN -0.206 7.944 8.270 -0.050 0.090 0.439 356 Q N 0.188 119.953 119.800 -0.057 0.000 2.020 356 Q HA -0.312 4.000 4.340 -0.047 0.000 0.202 356 Q C 2.578 178.550 176.000 -0.047 0.000 0.982 356 Q CA 2.898 58.674 55.803 -0.044 0.000 0.838 356 Q CB -0.320 28.403 28.738 -0.025 0.000 0.899 356 Q HN 0.056 8.293 8.270 -0.054 0.000 0.423 357 L N -0.080 121.113 121.223 -0.050 0.000 1.989 357 L HA -0.399 3.880 4.340 -0.101 0.000 0.211 357 L C 2.006 178.795 176.870 -0.134 0.000 1.071 357 L CA 3.263 58.050 54.840 -0.088 0.000 0.749 357 L CB 0.010 42.043 42.059 -0.043 0.000 0.890 357 L HN -0.140 8.068 8.230 -0.037 0.000 0.431 358 V N -1.682 118.181 119.914 -0.085 0.000 2.392 358 V HA -0.535 3.531 4.120 -0.089 0.000 0.249 358 V C 2.118 178.194 176.094 -0.031 0.000 1.059 358 V CA 4.314 66.576 62.300 -0.063 0.000 1.051 358 V CB -0.596 31.210 31.823 -0.029 0.000 0.658 358 V HN -0.051 8.103 8.190 -0.060 0.000 0.455 359 L N -1.869 119.335 121.223 -0.032 0.000 2.313 359 L HA -0.214 4.144 4.340 0.030 0.000 0.214 359 L C 2.720 179.604 176.870 0.024 0.000 1.119 359 L CA 2.256 57.095 54.840 -0.002 0.000 0.809 359 L CB -0.608 41.430 42.059 -0.035 0.000 0.933 359 L HN 0.052 8.252 8.230 -0.049 0.000 0.449 360 L N 0.481 121.687 121.223 -0.029 0.000 2.027 360 L HA -0.279 4.063 4.340 0.004 0.000 0.206 360 L C 2.024 178.855 176.870 -0.064 0.000 1.074 360 L CA 3.325 58.141 54.840 -0.041 0.000 0.745 360 L CB -0.849 41.159 42.059 -0.085 0.000 0.898 360 L HN 0.040 8.139 8.230 -0.057 0.096 0.433 361 L N -2.491 118.635 121.223 -0.162 0.000 2.056 361 L HA -0.495 3.698 4.340 -0.244 0.000 0.207 361 L C 2.101 178.954 176.870 -0.029 0.000 1.078 361 L CA 3.487 58.204 54.840 -0.205 0.000 0.749 361 L CB -0.698 41.131 42.059 -0.383 0.000 0.901 361 L HN 0.089 8.204 8.230 -0.192 0.000 0.433 362 H N -0.137 118.895 119.070 -0.065 0.000 2.353 362 H HA -0.418 4.128 4.556 -0.017 0.000 0.300 362 H C 1.569 176.894 175.328 -0.005 0.000 1.090 362 H CA 4.359 60.393 56.048 -0.024 0.000 1.327 362 H CB 0.250 30.000 29.762 -0.019 0.000 1.383 362 H HN 0.002 8.336 8.280 0.089 0.000 0.508 363 A N -0.269 122.659 122.820 0.179 0.000 1.908 363 A HA -0.403 4.015 4.320 0.163 0.000 0.218 363 A C 1.645 179.267 177.584 0.063 0.000 1.181 363 A CA 3.082 55.194 52.037 0.125 0.000 0.627 363 A CB -0.993 18.066 19.000 0.099 0.000 0.818 363 A HN 0.327 8.387 8.150 0.163 0.187 0.445 364 H N 0.764 119.813 119.070 -0.035 0.000 2.293 364 H HA -0.344 4.199 4.556 -0.021 0.000 0.300 364 H C 2.183 177.475 175.328 -0.059 0.000 1.082 364 H CA 3.854 59.877 56.048 -0.042 0.000 1.308 364 H CB 0.418 30.148 29.762 -0.055 0.000 1.375 364 H HN -0.168 8.198 8.280 0.144 0.000 0.495 365 K N -0.978 119.385 120.400 -0.061 0.000 2.015 365 K HA -0.435 3.816 4.320 -0.115 0.000 0.216 365 K C 2.239 178.721 176.600 -0.197 0.000 1.052 365 K CA 3.711 59.910 56.287 -0.145 0.000 0.937 365 K CB -0.217 32.175 32.500 -0.179 0.000 0.719 365 K HN -0.167 8.107 8.250 0.039 0.000 0.446 366 C N -0.469 118.695 119.300 -0.227 0.000 2.446 366 C HA -0.148 4.205 4.460 -0.180 0.000 0.279 366 C C 2.167 177.101 174.990 -0.094 0.000 1.366 366 C CA 2.231 61.145 59.018 -0.173 0.000 1.763 366 C CB -2.226 25.405 27.740 -0.181 0.000 1.929 366 C HN 0.435 8.400 8.230 -0.258 0.110 0.509 367 Q N 1.824 121.566 119.800 -0.097 0.000 2.046 367 Q HA -0.394 3.915 4.340 -0.053 0.000 0.200 367 Q C 1.993 177.922 176.000 -0.118 0.000 0.975 367 Q CA 3.503 59.252 55.803 -0.089 0.000 0.836 367 Q CB -0.242 28.444 28.738 -0.086 0.000 0.896 367 Q HN 0.227 8.321 8.270 -0.107 0.112 0.428 368 R N -0.377 120.014 120.500 -0.182 0.000 2.081 368 R HA -0.295 3.968 4.340 -0.129 0.000 0.235 368 R C 2.231 178.472 176.300 -0.099 0.000 1.131 368 R CA 2.319 58.327 56.100 -0.154 0.000 0.960 368 R CB -0.583 29.594 30.300 -0.205 0.000 0.856 368 R HN -0.164 7.957 8.270 -0.248 0.000 0.436 369 R N -1.366 119.074 120.500 -0.099 0.000 2.083 369 R HA -0.316 3.987 4.340 -0.062 0.000 0.237 369 R C 1.747 178.016 176.300 -0.052 0.000 1.137 369 R CA 3.285 59.342 56.100 -0.072 0.000 0.951 369 R CB -0.277 29.971 30.300 -0.086 0.000 0.851 369 R HN -0.022 8.173 8.270 -0.125 0.000 0.434 370 E N -1.154 119.015 120.200 -0.051 0.000 2.028 370 E HA -0.339 3.995 4.350 -0.026 0.000 0.191 370 E C 2.120 178.701 176.600 -0.031 0.000 0.988 370 E CA 2.818 59.198 56.400 -0.034 0.000 0.799 370 E CB -0.019 29.664 29.700 -0.028 0.000 0.755 370 E HN -0.312 7.904 8.360 -0.063 0.106 0.447 371 Q N -0.140 119.636 119.800 -0.039 0.000 2.181 371 Q HA -0.281 4.043 4.340 -0.026 0.000 0.205 371 Q C 2.037 178.020 176.000 -0.030 0.000 0.980 371 Q CA 2.305 58.087 55.803 -0.034 0.000 0.862 371 Q CB -0.397 28.316 28.738 -0.043 0.000 0.905 371 Q HN -0.094 8.146 8.270 -0.050 0.000 0.429 372 A N -2.331 120.469 122.820 -0.034 0.000 2.172 372 A HA -0.137 4.168 4.320 -0.024 0.000 0.216 372 A C 0.793 178.364 177.584 -0.020 0.000 1.154 372 A CA 1.533 53.554 52.037 -0.027 0.000 0.701 372 A CB -0.285 18.696 19.000 -0.031 0.000 0.789 372 A HN -0.220 7.787 8.150 -0.042 0.118 0.465 373 N N -1.876 116.812 118.700 -0.020 0.000 2.646 373 N HA 0.004 4.736 4.740 -0.013 0.000 0.214 373 N C 1.639 177.141 175.510 -0.013 0.000 1.042 373 N CA 0.429 53.470 53.050 -0.015 0.000 0.925 373 N CB 1.884 40.362 38.487 -0.014 0.000 1.383 373 N HN -0.494 7.696 8.380 -0.023 0.177 0.439 374 G N 0.080 108.872 108.800 -0.014 0.000 2.175 374 G HA2 -0.352 3.600 3.960 -0.013 0.000 0.265 374 G HA3 -0.352 3.601 3.960 -0.011 0.000 0.265 374 G C -0.142 174.753 174.900 -0.009 0.000 0.979 374 G CA 1.067 46.160 45.100 -0.012 0.000 0.663 374 G HN 0.201 8.481 8.290 -0.016 0.000 0.533 375 E N -1.972 118.223 120.200 -0.009 0.000 2.535 375 E HA 0.201 4.547 4.350 -0.007 0.000 0.216 375 E C -0.715 175.881 176.600 -0.007 0.000 0.845 375 E CA 0.107 56.502 56.400 -0.007 0.000 1.306 375 E CB 3.177 32.873 29.700 -0.006 0.000 1.291 375 E HN 0.059 8.673 8.360 -0.010 -0.261 0.635 376 V N 0.419 120.329 119.914 -0.007 0.000 2.888 376 V HA 0.157 4.273 4.120 -0.006 0.000 0.309 376 V C -1.034 175.057 176.094 -0.007 0.000 1.114 376 V CA -1.539 60.758 62.300 -0.006 0.000 0.940 376 V CB 1.947 33.767 31.823 -0.006 0.000 1.021 376 V HN -0.082 8.412 8.190 -0.008 -0.309 0.426 377 R N 3.768 124.265 120.500 -0.005 0.000 2.738 377 R HA -0.098 4.240 4.340 -0.003 0.000 0.268 377 R C 0.280 176.579 176.300 -0.001 0.000 1.062 377 R CA 1.042 57.141 56.100 -0.003 0.000 1.158 377 R CB 0.206 30.505 30.300 -0.002 0.000 1.046 377 R HN 0.231 8.498 8.270 -0.005 0.000 0.493 378 A N 0.442 123.264 122.820 0.003 0.000 2.671 378 A HA 0.176 4.498 4.320 0.004 0.000 0.265 378 A C -1.333 176.265 177.584 0.022 0.000 1.148 378 A CA -0.064 51.977 52.037 0.006 0.000 0.977 378 A CB 0.628 19.626 19.000 -0.004 0.000 1.242 378 A HN 0.373 8.526 8.150 0.005 0.000 0.591 379 C N -1.517 117.801 119.300 0.030 0.000 3.086 379 C HA 0.262 4.758 4.460 0.060 0.000 0.311 379 C C -0.697 174.307 174.990 0.023 0.000 1.260 379 C CA -0.377 58.673 59.018 0.053 0.000 1.426 379 C CB 1.411 29.216 27.740 0.110 0.000 1.826 379 C HN -0.334 7.908 8.230 0.020 0.000 0.474 380 S N 2.834 118.541 115.700 0.010 0.000 2.820 380 S HA 0.140 4.598 4.470 -0.020 0.000 0.265 380 S C -0.818 173.754 174.600 -0.047 0.000 1.043 380 S CA 0.258 58.447 58.200 -0.018 0.000 1.245 380 S CB 1.042 64.231 63.200 -0.018 0.000 1.187 380 S HN 0.334 8.657 8.310 0.021 0.000 0.673 381 L N 5.449 126.638 121.223 -0.057 0.000 2.562 381 L HA 0.162 4.441 4.340 -0.101 0.000 0.271 381 L C -0.936 175.851 176.870 -0.137 0.000 1.167 381 L CA -0.709 54.067 54.840 -0.106 0.000 0.917 381 L CB 0.687 42.648 42.059 -0.163 0.000 1.187 381 L HN -0.930 7.283 8.230 -0.030 0.000 0.482 382 P HA -0.206 4.102 4.420 -0.187 0.000 0.216 382 P C 0.795 177.925 177.300 -0.283 0.000 1.154 382 P CA 2.306 65.231 63.100 -0.293 0.000 0.865 382 P CB 0.224 31.662 31.700 -0.436 0.000 0.789 383 H N -5.002 114.027 119.070 -0.069 0.000 2.502 383 H HA -0.016 4.506 4.556 -0.058 0.000 0.283 383 H C 1.983 177.267 175.328 -0.072 0.000 1.015 383 H CA 1.785 57.792 56.048 -0.069 0.000 1.298 383 H CB -0.537 29.181 29.762 -0.073 0.000 1.411 383 H HN 0.098 8.129 8.280 -0.416 0.000 0.556 384 C N 1.819 121.117 119.300 -0.002 0.000 2.413 384 C HA -0.332 4.127 4.460 -0.002 0.000 0.276 384 C C 1.427 176.432 174.990 0.025 0.000 1.236 384 C CA 3.416 62.428 59.018 -0.009 0.000 1.735 384 C CB -1.658 26.047 27.740 -0.058 0.000 2.031 384 C HN -0.024 8.035 8.230 -0.052 0.140 0.474 385 R N -1.152 119.350 120.500 0.004 0.000 2.096 385 R HA -0.344 4.003 4.340 0.012 0.000 0.235 385 R C 2.335 178.632 176.300 -0.005 0.000 1.127 385 R CA 3.318 59.418 56.100 0.000 0.000 0.968 385 R CB -0.581 29.710 30.300 -0.016 0.000 0.861 385 R HN -0.009 8.251 8.270 -0.017 0.000 0.440 386 T N 3.238 117.786 114.554 -0.009 0.000 2.708 386 T HA -0.382 3.936 4.350 -0.054 0.000 0.266 386 T C 2.121 176.804 174.700 -0.027 0.000 1.037 386 T CA 4.466 66.548 62.100 -0.030 0.000 1.146 386 T CB -0.228 68.630 68.868 -0.016 0.000 0.865 386 T HN -0.324 7.915 8.240 -0.002 0.000 0.435 387 M N 0.626 120.230 119.600 0.006 0.000 2.175 387 M HA -0.278 4.207 4.480 0.009 0.000 0.264 387 M C 1.917 178.239 176.300 0.036 0.000 1.063 387 M CA 0.389 55.700 55.300 0.019 0.000 1.119 387 M CB -1.768 30.849 32.600 0.029 0.000 1.377 387 M HN 0.016 8.319 8.290 0.022 0.000 0.415 388 K N -0.339 120.085 120.400 0.040 0.000 2.063 388 K HA -0.462 3.891 4.320 0.055 0.000 0.208 388 K C 2.337 178.960 176.600 0.037 0.000 1.048 388 K CA 4.334 60.647 56.287 0.043 0.000 0.928 388 K CB -0.428 32.094 32.500 0.037 0.000 0.713 388 K HN 0.520 8.687 8.250 0.038 0.106 0.442 389 N N -0.672 118.039 118.700 0.018 0.000 2.142 389 N HA -0.220 4.538 4.740 0.029 0.000 0.186 389 N C 2.130 177.673 175.510 0.055 0.000 1.023 389 N CA 2.929 55.990 53.050 0.018 0.000 0.852 389 N CB -0.081 38.392 38.487 -0.022 0.000 0.998 389 N HN -0.337 7.963 8.380 0.005 0.082 0.424 390 V N 1.127 121.062 119.914 0.035 0.000 2.407 390 V HA -0.538 3.674 4.120 0.152 0.000 0.248 390 V C 1.730 177.920 176.094 0.159 0.000 1.055 390 V CA 4.489 66.851 62.300 0.103 0.000 1.049 390 V CB -0.056 31.802 31.823 0.058 0.000 0.662 390 V HN 0.071 8.190 8.190 -0.003 0.069 0.455 391 L N 0.093 121.380 121.223 0.107 0.000 2.027 391 L HA -0.411 3.992 4.340 0.106 0.000 0.206 391 L C 1.452 178.384 176.870 0.104 0.000 1.074 391 L CA 3.383 58.285 54.840 0.103 0.000 0.745 391 L CB -0.179 41.934 42.059 0.090 0.000 0.898 391 L HN 0.376 8.551 8.230 0.079 0.102 0.433 392 N N -1.665 117.091 118.700 0.092 0.000 2.104 392 N HA -0.396 4.384 4.740 0.067 0.000 0.190 392 N C 2.433 177.993 175.510 0.084 0.000 1.024 392 N CA 3.100 56.196 53.050 0.076 0.000 0.853 392 N CB -0.127 38.393 38.487 0.055 0.000 1.008 392 N HN -0.117 8.313 8.380 0.083 0.000 0.424 393 H N 1.624 120.740 119.070 0.078 0.000 2.321 393 H HA -0.325 4.302 4.556 0.117 0.000 0.300 393 H C 1.823 177.228 175.328 0.128 0.000 1.087 393 H CA 4.176 60.290 56.048 0.110 0.000 1.319 393 H CB 0.225 30.057 29.762 0.117 0.000 1.379 393 H HN 0.011 8.335 8.280 0.210 0.083 0.501 394 M N -2.063 117.596 119.600 0.099 0.000 2.267 394 M HA -0.289 4.219 4.480 0.047 0.000 0.263 394 M C 1.717 178.013 176.300 -0.005 0.000 1.063 394 M CA 3.601 58.937 55.300 0.060 0.000 1.090 394 M CB 0.130 32.798 32.600 0.114 0.000 1.392 394 M HN 0.343 8.587 8.290 0.211 0.172 0.422 395 T N -0.865 113.697 114.554 0.012 0.000 2.896 395 T HA -0.242 4.116 4.350 0.014 0.000 0.263 395 T C 1.332 176.029 174.700 -0.005 0.000 1.050 395 T CA 3.478 65.588 62.100 0.018 0.000 1.140 395 T CB -0.218 68.679 68.868 0.048 0.000 0.877 395 T HN -0.087 8.038 8.240 0.036 0.137 0.457 396 H N 1.308 120.298 119.070 -0.135 0.000 2.470 396 H HA -0.011 4.493 4.556 -0.087 0.000 0.289 396 H C 0.574 175.787 175.328 -0.192 0.000 1.033 396 H CA 1.480 57.438 56.048 -0.150 0.000 1.331 396 H CB 0.788 30.457 29.762 -0.156 0.000 1.414 396 H HN -0.506 7.706 8.280 0.028 0.085 0.545 397 C N -0.739 118.411 119.300 -0.250 0.000 2.741 397 C HA -0.179 4.169 4.460 -0.187 0.000 0.403 397 C C 0.217 175.136 174.990 -0.118 0.000 1.282 397 C CA 1.664 60.558 59.018 -0.206 0.000 2.053 397 C CB 0.454 28.093 27.740 -0.169 0.000 2.731 397 C HN -0.101 7.963 8.230 -0.277 0.000 0.680 398 Q N 2.581 122.342 119.800 -0.065 0.000 2.288 398 Q HA 0.043 4.349 4.340 -0.057 0.000 0.256 398 Q C 0.532 176.524 176.000 -0.013 0.000 0.835 398 Q CA 0.420 56.194 55.803 -0.048 0.000 0.958 398 Q CB 0.446 29.148 28.738 -0.060 0.000 1.125 398 Q HN 0.459 8.710 8.270 -0.031 0.000 0.513 399 A N -0.921 121.905 122.820 0.011 0.000 1.973 399 A HA 0.251 4.578 4.320 0.012 0.000 0.210 399 A C -0.781 176.819 177.584 0.028 0.000 1.200 399 A CA 0.021 52.071 52.037 0.020 0.000 0.707 399 A CB -0.401 18.616 19.000 0.029 0.000 0.862 399 A HN -0.112 8.051 8.150 0.022 0.000 0.461 400 P HA -0.583 3.863 4.420 0.044 0.000 0.261 400 P C 0.401 177.733 177.300 0.053 0.000 0.726 400 P CA 2.536 65.670 63.100 0.057 0.000 1.065 400 P CB -1.293 nan 31.700 nan 0.000 0.751 401 K N -2.948 117.474 120.400 0.038 0.000 2.098 401 K HA -0.088 4.251 4.320 0.031 0.000 0.203 401 K C 1.628 178.241 176.600 0.020 0.000 1.051 401 K CA 2.322 58.626 56.287 0.029 0.000 0.957 401 K CB 0.341 32.857 32.500 0.027 0.000 0.738 401 K HN 0.126 8.339 8.250 0.033 0.057 0.447 402 A N -2.191 120.641 122.820 0.020 0.000 2.206 402 A HA 0.013 4.338 4.320 0.009 0.000 0.211 402 A C 1.169 178.762 177.584 0.015 0.000 1.158 402 A CA 1.501 53.547 52.037 0.014 0.000 0.761 402 A CB -0.480 18.527 19.000 0.013 0.000 0.801 402 A HN -0.555 7.609 8.150 0.022 0.000 0.473 403 C N -0.287 119.029 119.300 0.028 0.000 3.297 403 C HA 0.046 4.527 4.460 0.034 0.000 0.533 403 C C 1.365 176.349 174.990 -0.010 0.000 1.228 403 C CA -2.637 56.403 59.018 0.037 0.000 1.402 403 C CB -2.970 24.833 27.740 0.105 0.000 1.728 403 C HN -0.029 8.145 8.230 0.034 0.076 0.637 404 Q N 0.649 120.435 119.800 -0.022 0.000 2.543 404 Q HA -0.439 3.882 4.340 -0.032 0.000 0.219 404 Q C -0.481 175.468 176.000 -0.086 0.000 0.991 404 Q CA 1.771 57.549 55.803 -0.041 0.000 0.916 404 Q CB -1.363 27.360 28.738 -0.026 0.000 0.932 404 Q HN 0.150 8.252 8.270 -0.006 0.164 0.496 405 V N 2.102 121.931 119.914 -0.143 0.000 2.539 405 V HA -0.302 3.693 4.120 -0.209 0.000 0.300 405 V C 0.913 176.822 176.094 -0.309 0.000 1.019 405 V CA 0.958 63.095 62.300 -0.271 0.000 1.160 405 V CB -0.184 31.373 31.823 -0.443 0.000 0.901 405 V HN -0.483 7.508 8.190 -0.119 0.128 0.481 406 A N 9.653 132.335 122.820 -0.230 0.000 1.882 406 A HA -0.428 3.846 4.320 -0.077 0.000 0.220 406 A C 1.612 179.141 177.584 -0.091 0.000 1.253 406 A CA 3.618 55.582 52.037 -0.122 0.000 0.664 406 A CB -0.866 18.103 19.000 -0.051 0.000 0.838 406 A HN 0.560 8.599 8.150 -0.186 0.000 0.460 407 H N -4.273 114.780 119.070 -0.029 0.000 2.321 407 H HA -0.237 4.309 4.556 -0.017 0.000 0.300 407 H C 2.307 177.630 175.328 -0.009 0.000 1.087 407 H CA 2.752 58.786 56.048 -0.024 0.000 1.319 407 H CB -0.923 28.819 29.762 -0.033 0.000 1.379 407 H HN 0.257 8.365 8.280 -0.286 0.000 0.501 408 C N 1.619 120.876 119.300 -0.071 0.000 2.476 408 C HA -0.089 4.482 4.460 0.185 0.000 0.278 408 C C 1.664 176.679 174.990 0.041 0.000 1.274 408 C CA 1.764 60.818 59.018 0.061 0.000 1.713 408 C CB -2.221 25.522 27.740 0.005 0.000 2.039 408 C HN -0.393 7.495 8.230 -0.569 0.000 0.484 409 A N 0.870 123.677 122.820 -0.021 0.000 1.883 409 A HA -0.225 4.291 4.320 0.022 -0.183 0.217 409 A C 2.206 179.801 177.584 0.019 0.000 1.186 409 A CA 3.257 55.295 52.037 0.001 0.000 0.624 409 A CB -0.675 18.310 19.000 -0.024 0.000 0.822 409 A HN 0.477 8.569 8.150 -0.097 0.000 0.444 410 S N -1.359 114.351 115.700 0.015 0.000 2.348 410 S HA -0.432 4.052 4.470 0.024 0.000 0.221 410 S C 2.226 176.853 174.600 0.045 0.000 1.033 410 S CA 4.517 62.734 58.200 0.028 0.000 1.010 410 S CB -0.431 62.785 63.200 0.025 0.000 0.891 410 S HN -0.190 8.119 8.310 -0.003 0.000 0.442 411 S N 2.591 118.327 115.700 0.060 0.000 2.372 411 S HA -0.415 4.084 4.470 0.049 0.000 0.227 411 S C 2.024 176.662 174.600 0.065 0.000 1.044 411 S CA 3.736 61.975 58.200 0.065 0.000 1.050 411 S CB -0.354 62.902 63.200 0.094 0.000 0.901 411 S HN 0.054 8.298 8.310 0.070 0.107 0.447 412 R N 0.681 121.223 120.500 0.070 0.000 2.092 412 R HA -0.196 4.186 4.340 0.069 0.000 0.231 412 R C 2.778 179.120 176.300 0.071 0.000 1.119 412 R CA 2.824 58.965 56.100 0.068 0.000 0.970 412 R CB -0.487 29.852 30.300 0.065 0.000 0.864 412 R HN 0.075 8.388 8.270 0.073 0.000 0.440 413 Q N -0.432 119.407 119.800 0.066 0.000 2.050 413 Q HA -0.234 4.151 4.340 0.076 0.000 0.202 413 Q C 2.756 178.824 176.000 0.113 0.000 0.980 413 Q CA 3.020 58.868 55.803 0.076 0.000 0.840 413 Q CB -0.217 28.555 28.738 0.056 0.000 0.898 413 Q HN -0.272 7.954 8.270 0.056 0.077 0.424 414 I N -3.133 117.499 120.570 0.102 0.000 2.226 414 I HA -0.369 3.913 4.170 0.187 0.000 0.245 414 I C 2.147 178.377 176.117 0.188 0.000 1.100 414 I CA 3.233 64.615 61.300 0.138 0.000 1.374 414 I CB -1.146 36.897 38.000 0.072 0.000 1.057 414 I HN 0.105 8.359 8.210 0.074 0.000 0.413 415 I N 1.116 121.762 120.570 0.127 0.000 2.439 415 I HA -0.514 3.775 4.170 0.198 0.000 0.251 415 I C 2.181 178.409 176.117 0.184 0.000 1.139 415 I CA 4.141 65.531 61.300 0.150 0.000 1.438 415 I CB -0.613 37.428 38.000 0.069 0.000 1.085 415 I HN 0.160 8.424 8.210 0.090 0.000 0.427 416 S N 0.525 116.303 115.700 0.131 0.000 2.368 416 S HA -0.348 4.164 4.470 0.070 0.000 0.224 416 S C 1.680 176.320 174.600 0.065 0.000 1.029 416 S CA 4.460 62.713 58.200 0.089 0.000 0.988 416 S CB -0.338 62.906 63.200 0.073 0.000 0.838 416 S HN 0.180 8.561 8.310 0.119 0.000 0.462 417 H N 3.411 122.544 119.070 0.105 0.000 2.290 417 H HA -0.323 4.274 4.556 0.068 0.000 0.298 417 H C 1.605 177.022 175.328 0.148 0.000 1.087 417 H CA 3.897 60.007 56.048 0.104 0.000 1.291 417 H CB 0.096 29.918 29.762 0.100 0.000 1.369 417 H HN -0.272 8.143 8.280 0.225 0.000 0.492 418 W N -0.365 120.799 121.300 -0.226 0.000 2.342 418 W HA -0.299 4.229 4.660 -0.221 0.000 0.297 418 W C 2.192 178.607 176.519 -0.173 0.000 1.213 418 W CA 4.638 61.885 57.345 -0.164 0.000 1.251 418 W CB 0.010 29.472 29.460 0.003 0.000 1.136 418 W HN 0.183 8.582 8.180 0.365 0.000 0.526 419 K N -1.416 118.985 120.400 0.002 0.000 2.057 419 K HA -0.368 3.844 4.320 -0.181 0.000 0.206 419 K C 1.920 178.408 176.600 -0.186 0.000 1.050 419 K CA 3.220 59.445 56.287 -0.104 0.000 0.935 419 K CB -0.320 32.181 32.500 0.002 0.000 0.715 419 K HN 0.041 8.374 8.250 0.138 0.000 0.439 420 N N -2.538 116.052 118.700 -0.183 0.000 2.416 420 N HA -0.076 4.585 4.740 -0.131 0.000 0.177 420 N C 0.681 176.058 175.510 -0.221 0.000 1.036 420 N CA 0.933 53.880 53.050 -0.171 0.000 0.901 420 N CB 1.027 39.443 38.487 -0.119 0.000 0.976 420 N HN -0.389 7.892 8.380 -0.165 0.000 0.444 421 C N 1.276 120.365 119.300 -0.353 0.000 2.568 421 C HA -0.221 4.017 4.460 -0.370 0.000 0.401 421 C C 0.372 175.251 174.990 -0.184 0.000 1.338 421 C CA 1.247 60.079 59.018 -0.310 0.000 1.721 421 C CB 0.313 27.901 27.740 -0.253 0.000 2.624 421 C HN -0.154 7.804 8.230 -0.453 0.000 0.614 422 T N -0.538 113.962 114.554 -0.089 0.000 3.174 422 T HA 0.013 4.325 4.350 -0.063 0.000 0.269 422 T C 1.209 175.912 174.700 0.005 0.000 1.017 422 T CA -0.496 61.579 62.100 -0.041 0.000 0.899 422 T CB 0.122 68.983 68.868 -0.011 0.000 1.077 422 T HN 0.249 8.459 8.240 -0.051 0.000 0.552 423 R N 0.576 121.066 120.500 -0.017 0.000 2.684 423 R HA -0.491 3.889 4.340 0.068 0.000 0.207 423 R C 0.893 177.237 176.300 0.075 0.000 0.823 423 R CA 2.661 58.773 56.100 0.020 0.000 0.854 423 R CB -2.140 28.117 30.300 -0.070 0.000 0.655 423 R HN 0.410 8.519 8.270 -0.072 0.118 0.499 424 H N 0.088 119.156 119.070 -0.004 0.000 2.518 424 H HA -0.132 4.429 4.556 0.008 0.000 0.289 424 H C -0.608 174.731 175.328 0.018 0.000 1.051 424 H CA 2.353 58.404 56.048 0.005 0.000 1.280 424 H CB -0.016 29.743 29.762 -0.005 0.000 1.380 424 H HN -0.057 8.219 8.280 0.161 0.100 0.566 425 D N -5.462 115.041 120.400 0.173 0.000 3.216 425 D HA -0.029 4.683 4.640 0.119 0.000 0.348 425 D C -1.893 174.459 176.300 0.088 0.000 1.407 425 D CA -0.315 53.753 54.000 0.112 0.000 0.744 425 D CB -1.611 39.229 40.800 0.068 0.000 1.264 425 D HN -0.451 7.949 8.370 0.146 0.057 0.543 426 C N 0.227 119.587 119.300 0.100 0.000 2.456 426 C HA 0.627 5.133 4.460 0.077 0.000 0.325 426 C C -1.235 173.800 174.990 0.076 0.000 1.217 426 C CA -3.155 55.921 59.018 0.098 0.000 1.687 426 C CB 1.747 29.582 27.740 0.159 0.000 2.270 426 C HN -0.507 7.788 8.230 0.109 0.000 0.499 427 P HA -0.146 4.291 4.420 0.029 0.000 0.222 427 P C -1.059 176.258 177.300 0.029 0.000 1.142 427 P CA 2.552 65.666 63.100 0.023 0.000 0.788 427 P CB 0.071 31.769 31.700 -0.004 0.000 0.767 428 V N -7.133 112.810 119.914 0.047 0.000 3.371 428 V HA 0.042 4.190 4.120 0.047 0.000 0.246 428 V C 0.768 176.941 176.094 0.131 0.000 1.303 428 V CA 1.796 64.135 62.300 0.065 0.000 1.156 428 V CB 1.318 33.163 31.823 0.036 0.000 0.929 428 V HN -0.302 7.860 8.190 0.055 0.061 0.459 429 C N 1.786 121.197 119.300 0.184 0.000 2.413 429 C HA -0.342 4.306 4.460 0.312 0.000 0.277 429 C C 1.886 176.962 174.990 0.142 0.000 1.228 429 C CA 4.924 64.073 59.018 0.219 0.000 1.731 429 C CB -1.436 26.431 27.740 0.211 0.000 2.042 429 C HN -0.134 8.198 8.230 0.170 0.000 0.468 430 L N -0.715 120.571 121.223 0.104 0.000 1.989 430 L HA -0.263 4.114 4.340 0.062 0.000 0.211 430 L C -0.681 176.229 176.870 0.066 0.000 1.071 430 L CA 5.603 60.488 54.840 0.075 0.000 0.749 430 L CB -2.640 39.463 42.059 0.073 0.000 0.890 430 L HN 0.211 8.504 8.230 0.105 0.000 0.431 431 P HA -0.314 4.133 4.420 0.044 0.000 0.215 431 P C 1.941 179.280 177.300 0.064 0.000 1.163 431 P CA 3.396 66.529 63.100 0.054 0.000 0.894 431 P CB -0.368 31.360 31.700 0.047 0.000 0.791 432 L N -4.275 117.002 121.223 0.090 0.000 2.131 432 L HA -0.430 3.958 4.340 0.080 0.000 0.210 432 L C 2.191 179.126 176.870 0.109 0.000 1.092 432 L CA 3.344 58.249 54.840 0.108 0.000 0.759 432 L CB -0.390 41.771 42.059 0.170 0.000 0.903 432 L HN -0.040 8.251 8.230 0.103 0.000 0.435 433 K N -0.935 119.523 120.400 0.096 0.000 2.057 433 K HA -0.331 4.031 4.320 0.069 0.000 0.206 433 K C 3.234 179.856 176.600 0.036 0.000 1.050 433 K CA 3.510 59.831 56.287 0.057 0.000 0.935 433 K CB -0.401 32.109 32.500 0.017 0.000 0.715 433 K HN 0.080 8.279 8.250 0.101 0.111 0.439 434 N N 0.126 118.848 118.700 0.036 0.000 2.188 434 N HA -0.188 4.564 4.740 0.021 0.000 0.184 434 N C 2.055 177.585 175.510 0.034 0.000 1.018 434 N CA 3.020 56.088 53.050 0.030 0.000 0.858 434 N CB 0.154 38.658 38.487 0.030 0.000 0.989 434 N HN -0.153 8.175 8.380 0.044 0.079 0.426 435 A N -1.926 120.920 122.820 0.043 0.000 2.216 435 A HA -0.078 4.265 4.320 0.038 0.000 0.214 435 A C -0.336 177.276 177.584 0.046 0.000 1.160 435 A CA 1.749 53.812 52.037 0.044 0.000 0.725 435 A CB -0.157 18.873 19.000 0.049 0.000 0.784 435 A HN -0.029 7.971 8.150 0.050 0.180 0.472 436 S N -5.257 110.473 115.700 0.049 0.000 2.952 436 S HA 0.218 4.715 4.470 0.044 0.000 0.251 436 S C -0.989 173.632 174.600 0.035 0.000 1.021 436 S CA -0.471 57.758 58.200 0.049 0.000 1.067 436 S CB 1.061 64.306 63.200 0.076 0.000 1.002 436 S HN -0.732 7.411 8.310 0.049 0.197 0.574 437 D N 2.140 122.555 120.400 0.026 0.000 2.221 437 D HA -0.252 4.393 4.640 0.010 0.000 0.204 437 D C -0.353 175.956 176.300 0.014 0.000 0.982 437 D CA 2.187 56.197 54.000 0.016 0.000 0.857 437 D CB 0.714 41.523 40.800 0.014 0.000 0.934 437 D HN -0.493 7.893 8.370 0.028 0.000 0.475 438 K N -4.724 115.687 120.400 0.017 0.000 2.509 438 K HA 0.171 4.499 4.320 0.014 0.000 0.266 438 K C -1.498 175.112 176.600 0.017 0.000 0.987 438 K CA -0.514 55.782 56.287 0.015 0.000 0.868 438 K CB 2.017 34.524 32.500 0.013 0.000 1.421 438 K HN -0.331 7.896 8.250 0.021 0.035 0.444 439 R N 0.000 120.508 120.500 0.014 0.000 2.786 439 R HA 0.000 4.347 4.340 0.012 0.000 0.208 439 R CA 0.000 56.107 56.100 0.012 0.000 0.921 439 R CB 0.000 30.310 30.300 0.016 0.000 0.687 439 R HN 0.000 8.277 8.270 0.012 0.000 0.535