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 2ke4_1_A DATA FIRST_RESID 328 DATA SEQUENCE GPHMTEDFSH LPPEQQRKRL QQQLEERSRE LQKEVDQREA LKKMKDVYEK DATA SEQUENCE TPQMGDPASL EPQIAETLSN IERLKLEVQK YEAWLAEAES RVLSNRGD 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 328 G HA2 0.000 nan 3.960 nan 0.000 0.244 328 G HA3 0.000 3.952 3.960 -0.014 0.000 0.244 328 G C 0.000 174.887 174.900 -0.022 0.000 0.946 328 G CA 0.000 45.088 45.100 -0.021 0.000 0.502 329 P HA 0.141 4.556 4.420 -0.008 0.000 0.212 329 P C -0.173 177.179 177.300 0.087 0.000 1.179 329 P CA 0.844 63.888 63.100 -0.094 0.000 0.898 329 P CB 0.128 31.610 31.700 -0.364 0.000 0.775 330 H N -1.868 117.211 119.070 0.014 0.000 2.616 330 H HA 0.251 4.817 4.556 0.017 0.000 0.353 330 H C -1.168 174.175 175.328 0.026 0.000 1.170 330 H CA -1.455 54.603 56.048 0.017 0.000 1.212 330 H CB 1.874 31.642 29.762 0.010 0.000 1.653 330 H HN -0.413 7.696 8.280 -0.284 0.000 0.537 331 M N 1.241 120.941 119.600 0.167 0.000 2.528 331 M HA 0.251 4.798 4.480 0.111 0.000 0.321 331 M C -0.353 176.011 176.300 0.106 0.000 1.153 331 M CA -0.804 54.569 55.300 0.122 0.000 0.951 331 M CB 1.870 34.539 32.600 0.116 0.000 1.705 331 M HN 0.124 8.511 8.290 0.161 0.000 0.451 332 T N 1.792 116.411 114.554 0.109 0.000 2.689 332 T HA -0.041 4.334 4.350 0.040 0.000 0.308 332 T C -0.457 174.262 174.700 0.031 0.000 1.021 332 T CA 0.727 62.868 62.100 0.068 0.000 0.973 332 T CB 0.961 69.879 68.868 0.084 0.000 1.113 332 T HN -0.158 8.161 8.240 0.132 0.000 0.522 333 E N -0.872 119.288 120.200 -0.067 0.000 2.175 333 E HA 0.013 4.285 4.350 -0.130 0.000 0.193 333 E C -0.512 175.796 176.600 -0.486 0.000 0.962 333 E CA 0.532 56.824 56.400 -0.180 0.000 0.981 333 E CB 0.851 30.473 29.700 -0.130 0.000 1.093 333 E HN 0.038 8.359 8.360 -0.066 0.000 0.483 334 D N -0.934 119.242 120.400 -0.373 0.000 2.304 334 D HA 0.029 4.234 4.640 -0.724 0.000 0.247 334 D C -0.054 176.035 176.300 -0.353 0.000 1.089 334 D CA 0.495 54.213 54.000 -0.469 0.000 0.910 334 D CB 0.742 41.426 40.800 -0.194 0.000 1.199 334 D HN 0.100 8.343 8.370 -0.212 0.000 0.426 335 F N -0.384 119.593 119.950 0.046 0.000 2.641 335 F HA 0.250 4.813 4.527 0.061 0.000 0.302 335 F C 0.135 175.962 175.800 0.045 0.000 1.098 335 F CA -1.261 56.770 58.000 0.051 0.000 1.318 335 F CB 0.002 39.031 39.000 0.049 0.000 1.035 335 F HN -0.134 7.915 8.300 -0.417 0.000 0.551 336 S N 0.279 116.058 115.700 0.131 0.000 2.345 336 S HA -0.258 4.263 4.470 0.085 0.000 0.219 336 S C 0.668 175.328 174.600 0.099 0.000 1.031 336 S CA 2.212 60.466 58.200 0.089 0.000 0.984 336 S CB -0.023 63.201 63.200 0.040 0.000 0.874 336 S HN -0.577 7.691 8.310 0.048 0.071 0.451 337 H N 1.953 121.041 119.070 0.030 0.000 2.492 337 H HA -0.124 4.443 4.556 0.018 0.000 0.296 337 H C -0.240 175.114 175.328 0.043 0.000 1.095 337 H CA 1.190 57.255 56.048 0.028 0.000 1.281 337 H CB 0.162 29.935 29.762 0.018 0.000 1.374 337 H HN 0.101 8.504 8.280 0.205 0.000 0.545 338 L N -1.029 120.288 121.223 0.157 0.000 2.473 338 L HA -0.039 4.376 4.340 0.125 0.000 0.268 338 L C -1.710 175.179 176.870 0.032 0.000 1.215 338 L CA -1.629 53.280 54.840 0.116 0.000 0.823 338 L CB -0.178 41.980 42.059 0.166 0.000 1.099 338 L HN -0.583 7.613 8.230 0.200 0.153 0.483 339 P HA 0.337 4.743 4.420 -0.024 0.000 0.276 339 P C -1.537 175.768 177.300 0.009 0.000 1.261 339 P CA -2.032 61.066 63.100 -0.004 0.000 0.800 339 P CB -0.392 31.306 31.700 -0.004 0.000 1.066 340 P HA -0.002 4.425 4.420 0.012 0.000 0.233 340 P C 1.139 178.444 177.300 0.008 0.000 1.167 340 P CA 1.809 64.913 63.100 0.006 0.000 0.770 340 P CB 0.430 32.131 31.700 0.001 0.000 0.837 341 E N -1.251 118.952 120.200 0.005 0.000 2.140 341 E HA -0.100 4.253 4.350 0.004 0.000 0.191 341 E C 1.255 177.856 176.600 0.002 0.000 0.973 341 E CA 1.812 58.214 56.400 0.003 0.000 0.829 341 E CB -0.074 29.627 29.700 0.002 0.000 0.781 341 E HN 0.080 8.395 8.360 0.003 0.047 0.466 342 Q N -2.397 117.406 119.800 0.005 0.000 2.376 342 Q HA -0.090 4.245 4.340 -0.008 0.000 0.206 342 Q C 1.831 177.827 176.000 -0.007 0.000 0.921 342 Q CA 1.759 57.562 55.803 0.001 0.000 0.911 342 Q CB 0.339 29.085 28.738 0.014 0.000 1.032 342 Q HN -0.028 8.248 8.270 0.010 0.000 0.510 343 Q N 1.728 121.535 119.800 0.010 0.000 2.096 343 Q HA -0.304 4.049 4.340 0.021 0.000 0.204 343 Q C 1.731 177.726 176.000 -0.008 0.000 0.982 343 Q CA 3.594 59.407 55.803 0.016 0.000 0.850 343 Q CB -0.147 28.616 28.738 0.041 0.000 0.901 343 Q HN 0.290 8.471 8.270 0.017 0.099 0.422 344 R N -4.065 116.437 120.500 0.004 0.000 2.316 344 R HA -0.133 4.228 4.340 0.035 0.000 0.202 344 R C 1.330 177.618 176.300 -0.021 0.000 1.029 344 R CA 1.829 57.936 56.100 0.011 0.000 1.018 344 R CB -0.401 29.912 30.300 0.022 0.000 0.888 344 R HN -0.346 7.929 8.270 0.008 0.000 0.471 345 K N -0.907 119.466 120.400 -0.045 0.000 2.426 345 K HA -0.050 4.238 4.320 -0.054 0.000 0.193 345 K C 1.287 177.814 176.600 -0.122 0.000 1.028 345 K CA 0.868 57.116 56.287 -0.065 0.000 1.047 345 K CB -0.125 32.347 32.500 -0.047 0.000 0.821 345 K HN -0.037 8.035 8.250 -0.039 0.154 0.513 346 R N -0.389 120.006 120.500 -0.176 0.000 2.048 346 R HA -0.095 4.052 4.340 -0.322 0.000 0.224 346 R C 1.918 178.047 176.300 -0.284 0.000 1.163 346 R CA 1.579 57.479 56.100 -0.333 0.000 0.956 346 R CB -0.800 29.119 30.300 -0.635 0.000 0.849 346 R HN -0.352 7.665 8.270 -0.138 0.171 0.435 347 L N -1.084 120.041 121.223 -0.163 0.000 1.997 347 L HA -0.471 3.704 4.340 -0.274 0.000 0.216 347 L C 2.152 178.858 176.870 -0.273 0.000 1.074 347 L CA 3.527 58.284 54.840 -0.139 0.000 0.763 347 L CB -1.205 40.991 42.059 0.228 0.000 0.890 347 L HN -0.519 7.657 8.230 -0.089 0.000 0.434 348 Q N -2.715 117.002 119.800 -0.139 0.000 1.914 348 Q HA -0.584 3.695 4.340 -0.102 0.000 0.222 348 Q C 2.705 178.598 176.000 -0.178 0.000 1.031 348 Q CA 3.131 58.858 55.803 -0.126 0.000 0.886 348 Q CB -0.462 28.230 28.738 -0.077 0.000 0.982 348 Q HN -0.548 7.673 8.270 -0.080 0.000 0.417 349 Q N -1.631 118.072 119.800 -0.162 0.000 1.998 349 Q HA -0.390 3.880 4.340 -0.116 0.000 0.209 349 Q C 2.731 178.608 176.000 -0.205 0.000 1.002 349 Q CA 2.801 58.514 55.803 -0.151 0.000 0.858 349 Q CB -0.756 27.906 28.738 -0.127 0.000 0.932 349 Q HN -0.397 7.788 8.270 -0.143 0.000 0.416 350 Q N -1.452 118.175 119.800 -0.289 0.000 2.268 350 Q HA -0.346 3.863 4.340 -0.220 0.000 0.210 350 Q C 2.840 178.546 176.000 -0.491 0.000 0.988 350 Q CA 2.319 57.898 55.803 -0.373 0.000 0.883 350 Q CB -0.771 27.681 28.738 -0.477 0.000 0.911 350 Q HN -0.123 7.972 8.270 -0.293 0.000 0.430 351 L N 0.557 121.478 121.223 -0.503 0.000 2.095 351 L HA -0.219 3.876 4.340 -0.408 0.000 0.204 351 L C 1.593 178.364 176.870 -0.165 0.000 1.080 351 L CA 2.847 57.473 54.840 -0.357 0.000 0.759 351 L CB -0.556 41.350 42.059 -0.255 0.000 0.914 351 L HN 0.645 8.348 8.230 -0.433 0.267 0.439 352 E N -1.358 118.758 120.200 -0.140 0.000 2.267 352 E HA -0.427 3.882 4.350 -0.068 0.000 0.197 352 E C 2.127 178.686 176.600 -0.068 0.000 0.998 352 E CA 3.211 59.560 56.400 -0.085 0.000 0.830 352 E CB -0.157 29.498 29.700 -0.074 0.000 0.751 352 E HN -0.046 8.128 8.360 -0.161 0.090 0.491 353 E N -2.155 117.995 120.200 -0.084 0.000 2.065 353 E HA -0.092 4.236 4.350 -0.036 0.000 0.191 353 E C 2.389 178.972 176.600 -0.028 0.000 0.960 353 E CA 1.646 58.016 56.400 -0.050 0.000 0.824 353 E CB -0.211 29.460 29.700 -0.048 0.000 0.793 353 E HN -0.646 7.484 8.360 -0.127 0.154 0.459 354 R N -0.301 120.181 120.500 -0.030 0.000 2.226 354 R HA -0.225 4.350 4.340 0.042 -0.210 0.246 354 R C 1.958 178.265 176.300 0.013 0.000 1.161 354 R CA 1.833 57.949 56.100 0.027 0.000 0.997 354 R CB -0.534 29.831 30.300 0.109 0.000 0.870 354 R HN -0.014 8.208 8.270 -0.079 0.000 0.465 355 S N -3.846 111.848 115.700 -0.011 0.000 2.456 355 S HA -0.044 4.423 4.470 -0.005 0.000 0.224 355 S C 1.513 176.107 174.600 -0.012 0.000 1.035 355 S CA 1.432 59.625 58.200 -0.011 0.000 0.940 355 S CB 0.233 63.420 63.200 -0.020 0.000 0.799 355 S HN -0.169 8.083 8.310 -0.030 0.039 0.508 356 R N 1.756 122.247 120.500 -0.015 0.000 2.070 356 R HA -0.302 4.030 4.340 -0.013 0.000 0.233 356 R C 2.340 178.637 176.300 -0.005 0.000 1.137 356 R CA 3.038 59.131 56.100 -0.012 0.000 0.945 356 R CB -0.077 30.214 30.300 -0.015 0.000 0.845 356 R HN -0.270 7.862 8.270 -0.022 0.125 0.430 357 E N -2.337 117.863 120.200 -0.001 0.000 2.401 357 E HA -0.243 4.109 4.350 0.004 0.000 0.199 357 E C 2.313 178.916 176.600 0.004 0.000 1.023 357 E CA 2.299 58.702 56.400 0.004 0.000 0.859 357 E CB -0.771 28.936 29.700 0.011 0.000 0.780 357 E HN -0.012 8.348 8.360 -0.001 0.000 0.523 358 L N -0.636 120.587 121.223 0.001 0.000 2.145 358 L HA -0.097 4.244 4.340 0.001 0.000 0.201 358 L C 1.163 178.031 176.870 -0.003 0.000 1.075 358 L CA 2.201 57.040 54.840 -0.001 0.000 0.773 358 L CB 0.092 42.150 42.059 -0.002 0.000 0.936 358 L HN -1.005 7.098 8.230 -0.001 0.127 0.451 359 Q N -0.944 118.853 119.800 -0.005 0.000 2.437 359 Q HA -0.270 4.066 4.340 -0.007 0.000 0.210 359 Q C 2.207 178.204 176.000 -0.005 0.000 0.972 359 Q CA 2.457 58.257 55.803 -0.006 0.000 0.903 359 Q CB -0.475 28.258 28.738 -0.008 0.000 0.967 359 Q HN 0.194 8.461 8.270 -0.006 0.000 0.486 360 K N -1.298 119.100 120.400 -0.003 0.000 2.186 360 K HA -0.126 4.193 4.320 -0.002 0.000 0.202 360 K C 1.889 178.489 176.600 -0.000 0.000 1.052 360 K CA 2.611 58.898 56.287 -0.001 0.000 0.965 360 K CB -0.455 32.045 32.500 0.001 0.000 0.746 360 K HN -0.364 7.803 8.250 -0.002 0.082 0.457 361 E N -1.266 118.934 120.200 -0.000 0.000 2.340 361 E HA -0.058 4.292 4.350 0.001 0.000 0.194 361 E C 1.723 178.321 176.600 -0.003 0.000 0.996 361 E CA 1.645 58.045 56.400 0.000 0.000 0.869 361 E CB 0.685 30.387 29.700 0.002 0.000 0.835 361 E HN -0.603 7.644 8.360 -0.000 0.114 0.493 362 V N 0.560 120.472 119.914 -0.004 0.000 2.488 362 V HA -0.418 3.699 4.120 -0.006 0.000 0.246 362 V C 0.953 177.042 176.094 -0.008 0.000 1.046 362 V CA 4.632 66.928 62.300 -0.006 0.000 1.053 362 V CB 0.035 31.854 31.823 -0.007 0.000 0.679 362 V HN 0.100 8.190 8.190 -0.004 0.097 0.458 363 D N -2.828 117.567 120.400 -0.007 0.000 2.182 363 D HA -0.321 4.314 4.640 -0.009 0.000 0.201 363 D C 0.260 176.554 176.300 -0.010 0.000 0.986 363 D CA 3.139 57.134 54.000 -0.008 0.000 0.847 363 D CB 0.365 41.161 40.800 -0.007 0.000 0.942 363 D HN -0.404 7.962 8.370 -0.006 0.000 0.467 364 Q N -4.281 115.513 119.800 -0.009 0.000 2.392 364 Q HA 0.039 4.370 4.340 -0.015 0.000 0.219 364 Q C 1.718 177.710 176.000 -0.013 0.000 0.895 364 Q CA 0.797 56.593 55.803 -0.011 0.000 0.929 364 Q CB 1.048 29.782 28.738 -0.007 0.000 1.077 364 Q HN -0.597 7.551 8.270 -0.006 0.119 0.532 365 R N 1.939 122.434 120.500 -0.009 0.000 2.159 365 R HA -0.450 3.855 4.340 -0.007 0.032 0.252 365 R C 1.969 178.261 176.300 -0.013 0.000 1.144 365 R CA 3.664 59.759 56.100 -0.009 0.000 0.961 365 R CB -0.281 30.014 30.300 -0.007 0.000 0.877 365 R HN 0.405 8.451 8.270 -0.007 0.220 0.444 366 E N -3.681 116.510 120.200 -0.015 0.000 2.318 366 E HA -0.041 4.298 4.350 -0.018 0.000 0.193 366 E C 1.654 178.238 176.600 -0.027 0.000 0.998 366 E CA 1.843 58.231 56.400 -0.019 0.000 0.859 366 E CB -0.605 29.085 29.700 -0.017 0.000 0.812 366 E HN -0.605 7.752 8.360 -0.014 -0.005 0.492 367 A N 0.498 123.301 122.820 -0.028 0.000 2.066 367 A HA -0.148 4.147 4.320 -0.042 0.000 0.218 367 A C 1.719 179.270 177.584 -0.054 0.000 1.157 367 A CA 2.226 54.240 52.037 -0.039 0.000 0.670 367 A CB -1.076 17.905 19.000 -0.032 0.000 0.804 367 A HN -0.112 7.869 8.150 -0.022 0.155 0.453 368 L N -2.215 118.984 121.223 -0.041 0.000 1.970 368 L HA -0.556 3.752 4.340 -0.052 0.000 0.212 368 L C 1.982 178.814 176.870 -0.063 0.000 1.071 368 L CA 3.292 58.105 54.840 -0.045 0.000 0.751 368 L CB -0.737 41.310 42.059 -0.020 0.000 0.889 368 L HN 0.620 8.692 8.230 -0.029 0.140 0.432 369 K N -2.878 117.494 120.400 -0.047 0.000 2.127 369 K HA -0.412 3.883 4.320 -0.041 0.000 0.208 369 K C 2.419 178.975 176.600 -0.073 0.000 1.047 369 K CA 3.199 59.458 56.287 -0.048 0.000 0.927 369 K CB -0.554 31.927 32.500 -0.032 0.000 0.716 369 K HN -0.181 8.047 8.250 -0.036 0.000 0.450 370 K N -2.639 117.712 120.400 -0.083 0.000 2.167 370 K HA -0.206 4.061 4.320 -0.089 0.000 0.203 370 K C 1.836 178.327 176.600 -0.182 0.000 1.052 370 K CA 2.726 58.951 56.287 -0.103 0.000 0.956 370 K CB -0.258 32.196 32.500 -0.078 0.000 0.735 370 K HN -0.815 7.283 8.250 -0.070 0.111 0.451 371 M N -4.858 114.615 119.600 -0.211 0.000 2.632 371 M HA -0.151 4.073 4.480 -0.427 0.000 0.256 371 M C 0.821 176.732 176.300 -0.647 0.000 1.080 371 M CA 0.668 55.733 55.300 -0.392 0.000 1.084 371 M CB -1.191 31.263 32.600 -0.243 0.000 1.439 371 M HN 0.259 8.231 8.290 -0.148 0.230 0.509 372 K N -1.384 118.819 120.400 -0.328 0.000 2.108 372 K HA -0.077 4.132 4.320 -0.186 0.000 0.204 372 K C 1.631 178.137 176.600 -0.157 0.000 1.036 372 K CA 2.523 58.690 56.287 -0.199 0.000 0.965 372 K CB 0.306 32.772 32.500 -0.058 0.000 0.804 372 K HN -0.746 7.185 8.250 -0.209 0.193 0.454 373 D N 0.200 120.527 120.400 -0.121 0.000 2.133 373 D HA -0.287 4.472 4.640 -0.027 -0.135 0.195 373 D C 2.239 178.497 176.300 -0.070 0.000 0.997 373 D CA 3.354 57.314 54.000 -0.067 0.000 0.840 373 D CB -0.076 40.689 40.800 -0.058 0.000 0.947 373 D HN -0.743 7.556 8.370 -0.118 0.000 0.452 374 V N -3.896 115.914 119.914 -0.172 0.000 2.380 374 V HA -0.459 3.628 4.120 -0.054 0.000 0.251 374 V C 1.544 177.675 176.094 0.060 0.000 1.063 374 V CA 4.178 66.399 62.300 -0.132 0.000 1.055 374 V CB -0.502 31.157 31.823 -0.273 0.000 0.657 374 V HN -0.380 7.661 8.190 -0.249 0.000 0.455 375 Y N -1.632 118.669 120.300 0.000 0.000 2.436 375 Y HA 0.024 4.745 4.550 0.000 -0.171 0.288 375 Y C 2.288 178.188 175.900 0.000 0.000 1.112 375 Y CA -0.710 57.390 58.100 0.000 0.000 1.220 375 Y CB -0.344 38.117 38.460 0.000 0.000 1.073 375 Y HN 0.032 8.048 8.280 -0.198 0.145 0.552 376 E N -0.616 119.670 120.200 0.145 0.000 2.209 376 E HA -0.287 4.115 4.350 0.087 0.000 0.196 376 E C 1.108 177.744 176.600 0.060 0.000 0.993 376 E CA 2.583 59.031 56.400 0.080 0.000 0.819 376 E CB 0.117 29.842 29.700 0.041 0.000 0.745 376 E HN 0.232 8.440 8.360 0.097 0.210 0.477 377 K N -5.470 114.967 120.400 0.062 0.000 2.367 377 K HA 0.181 4.523 4.320 0.036 0.000 0.198 377 K C 0.354 176.988 176.600 0.056 0.000 1.132 377 K CA 1.013 57.327 56.287 0.045 0.000 0.941 377 K CB 1.763 34.280 32.500 0.027 0.000 1.052 377 K HN -0.173 8.095 8.250 0.071 0.025 0.507 378 T N 2.371 116.979 114.554 0.089 0.000 3.504 378 T HA 0.454 4.843 4.350 0.065 0.000 0.286 378 T C -1.952 172.844 174.700 0.160 0.000 1.530 378 T CA -2.794 59.364 62.100 0.097 0.000 1.652 378 T CB -0.169 68.748 68.868 0.082 0.000 0.895 378 T HN -0.258 7.878 8.240 0.110 0.170 0.674 379 P HA 0.138 4.728 4.420 0.060 -0.134 0.242 379 P C 0.913 178.173 177.300 -0.067 0.000 1.197 379 P CA 0.744 63.862 63.100 0.031 0.000 0.765 379 P CB 0.307 32.013 31.700 0.011 0.000 0.936 380 Q N -2.173 117.623 119.800 -0.007 0.000 2.488 380 Q HA -0.163 4.151 4.340 -0.044 0.000 0.211 380 Q C 0.418 176.400 176.000 -0.031 0.000 0.967 380 Q CA 2.536 58.325 55.803 -0.023 0.000 0.926 380 Q CB -1.300 27.438 28.738 0.001 0.000 0.992 380 Q HN 0.495 8.699 8.270 0.033 0.085 0.506 381 M N -7.355 112.236 119.600 -0.015 0.000 2.313 381 M HA 0.338 4.816 4.480 -0.003 0.000 0.273 381 M C -0.628 175.605 176.300 -0.112 0.000 1.049 381 M CA -0.267 55.042 55.300 0.015 0.000 1.004 381 M CB 1.751 34.433 32.600 0.136 0.000 1.461 381 M HN -0.616 7.620 8.290 0.022 0.067 0.514 382 G N -2.233 106.258 108.800 -0.515 0.000 2.316 382 G HA2 -0.068 3.525 3.960 -0.611 0.000 0.296 382 G HA3 -0.068 2.896 3.960 -1.659 0.000 0.296 382 G C -3.352 170.596 174.900 -1.587 0.000 1.399 382 G CA -0.008 44.375 45.100 -1.195 0.000 0.833 382 G HN -0.665 7.234 8.290 -0.411 0.145 0.565 383 D N -0.804 118.934 120.400 -1.104 0.000 2.481 383 D HA 0.526 4.933 4.640 -0.388 0.000 0.244 383 D C -0.900 175.394 176.300 -0.010 0.000 1.057 383 D CA -2.317 51.414 54.000 -0.449 0.000 0.848 383 D CB 2.840 43.523 40.800 -0.195 0.000 1.388 383 D HN -0.032 7.871 8.370 -0.777 0.000 0.475 384 P HA 0.017 4.685 4.420 0.412 0.000 0.227 384 P C 0.418 177.797 177.300 0.132 0.000 1.161 384 P CA 1.818 65.091 63.100 0.287 0.000 0.788 384 P CB 0.194 32.016 31.700 0.203 0.000 0.822 385 A N -3.319 119.544 122.820 0.071 0.000 2.172 385 A HA -0.031 4.508 4.320 0.041 -0.195 0.216 385 A C 1.006 178.612 177.584 0.037 0.000 1.154 385 A CA 1.944 54.005 52.037 0.039 0.000 0.701 385 A CB -0.922 18.087 19.000 0.016 0.000 0.789 385 A HN 0.037 8.192 8.150 0.050 0.025 0.465 386 S N -2.627 113.102 115.700 0.049 0.000 2.557 386 S HA 0.046 4.533 4.470 0.029 0.000 0.223 386 S C 0.093 174.740 174.600 0.079 0.000 0.969 386 S CA 0.975 59.202 58.200 0.045 0.000 0.927 386 S CB 0.347 63.557 63.200 0.017 0.000 0.806 386 S HN -0.533 7.640 8.310 0.064 0.175 0.489 387 L N -1.038 120.243 121.223 0.097 0.000 2.766 387 L HA 0.240 4.627 4.340 0.080 0.000 0.242 387 L C 0.417 177.317 176.870 0.049 0.000 1.136 387 L CA 0.233 55.125 54.840 0.086 0.000 0.933 387 L CB 0.608 42.732 42.059 0.109 0.000 1.241 387 L HN -0.082 8.013 8.230 0.098 0.194 0.522 388 E N 0.336 120.562 120.200 0.043 0.000 2.051 388 E HA -0.090 4.275 4.350 0.026 0.000 0.189 388 E C -0.990 175.623 176.600 0.022 0.000 0.979 388 E CA 4.548 60.965 56.400 0.029 0.000 0.803 388 E CB -2.032 27.683 29.700 0.026 0.000 0.761 388 E HN -0.254 8.090 8.360 0.048 0.045 0.451 389 P HA -0.034 4.395 4.420 0.015 0.000 0.237 389 P C -0.422 176.889 177.300 0.019 0.000 1.178 389 P CA 1.762 64.873 63.100 0.018 0.000 0.766 389 P CB -0.623 31.087 31.700 0.017 0.000 0.876 390 Q N -3.192 116.622 119.800 0.023 0.000 2.349 390 Q HA -0.047 4.305 4.340 0.019 0.000 0.209 390 Q C 0.965 176.975 176.000 0.016 0.000 0.920 390 Q CA 1.732 57.548 55.803 0.022 0.000 0.901 390 Q CB 0.386 29.143 28.738 0.031 0.000 1.021 390 Q HN -0.400 7.782 8.270 0.028 0.106 0.519 391 I N 1.763 122.342 120.570 0.016 0.000 2.110 391 I HA -0.585 3.589 4.170 0.006 0.000 0.236 391 I C 1.502 177.623 176.117 0.007 0.000 1.068 391 I CA 4.063 65.368 61.300 0.009 0.000 1.333 391 I CB 0.095 38.100 38.000 0.008 0.000 1.054 391 I HN -0.256 7.876 8.210 0.020 0.090 0.402 392 A N -2.196 120.629 122.820 0.008 0.000 2.084 392 A HA -0.440 3.883 4.320 0.005 0.000 0.221 392 A C 1.833 179.421 177.584 0.006 0.000 1.161 392 A CA 3.214 55.255 52.037 0.007 0.000 0.653 392 A CB -1.014 17.991 19.000 0.007 0.000 0.802 392 A HN -0.496 7.660 8.150 0.010 0.000 0.457 393 E N -3.135 117.070 120.200 0.008 0.000 2.112 393 E HA -0.244 4.111 4.350 0.008 0.000 0.190 393 E C 1.231 177.835 176.600 0.007 0.000 0.979 393 E CA 2.807 59.212 56.400 0.009 0.000 0.814 393 E CB -0.329 29.377 29.700 0.011 0.000 0.762 393 E HN 0.333 8.614 8.360 0.010 0.084 0.460 394 T N 1.801 116.359 114.554 0.006 0.000 3.055 394 T HA -0.141 4.347 4.350 0.004 -0.136 0.265 394 T C 1.636 176.337 174.700 0.001 0.000 1.111 394 T CA 4.047 66.149 62.100 0.004 0.000 1.118 394 T CB -0.192 68.678 68.868 0.003 0.000 0.909 394 T HN -0.183 7.951 8.240 0.007 0.110 0.501 395 L N -0.182 121.042 121.223 0.001 0.000 2.354 395 L HA 0.110 4.449 4.340 -0.002 0.000 0.212 395 L C 0.912 177.781 176.870 -0.001 0.000 1.091 395 L CA 1.600 56.440 54.840 -0.001 0.000 0.828 395 L CB -0.820 41.239 42.059 -0.001 0.000 0.973 395 L HN 0.114 8.200 8.230 0.003 0.146 0.461 396 S N -1.491 114.210 115.700 0.001 0.000 2.486 396 S HA -0.037 4.433 4.470 -0.000 0.000 0.220 396 S C 1.069 175.670 174.600 0.001 0.000 1.011 396 S CA 2.332 60.533 58.200 0.001 0.000 0.921 396 S CB 0.581 63.783 63.200 0.003 0.000 0.785 396 S HN -0.102 8.014 8.310 0.003 0.195 0.517 397 N N 2.666 121.367 118.700 0.002 0.000 2.197 397 N HA -0.074 4.668 4.740 0.004 0.000 0.184 397 N C 1.331 176.841 175.510 -0.000 0.000 1.030 397 N CA 2.606 55.658 53.050 0.003 0.000 0.851 397 N CB 0.005 38.495 38.487 0.006 0.000 1.003 397 N HN -0.171 8.095 8.380 0.003 0.116 0.430 398 I N -0.930 119.640 120.570 -0.001 0.000 2.367 398 I HA -0.555 3.613 4.170 -0.004 0.000 0.256 398 I C 1.476 177.588 176.117 -0.008 0.000 1.132 398 I CA 4.156 65.454 61.300 -0.004 0.000 1.397 398 I CB -0.423 37.574 38.000 -0.005 0.000 1.074 398 I HN -0.664 7.545 8.210 -0.000 0.000 0.435 399 E N -1.780 118.415 120.200 -0.008 0.000 2.021 399 E HA -0.287 4.054 4.350 -0.014 0.000 0.189 399 E C 2.054 178.644 176.600 -0.016 0.000 0.980 399 E CA 3.110 59.503 56.400 -0.012 0.000 0.803 399 E CB -0.570 29.125 29.700 -0.009 0.000 0.766 399 E HN 0.017 8.342 8.360 -0.005 0.032 0.449 400 R N -1.268 119.226 120.500 -0.011 0.000 2.328 400 R HA -0.195 4.133 4.340 -0.019 0.000 0.207 400 R C 2.429 178.720 176.300 -0.014 0.000 1.056 400 R CA 2.391 58.484 56.100 -0.012 0.000 1.016 400 R CB -0.501 29.797 30.300 -0.002 0.000 0.872 400 R HN -0.727 7.539 8.270 -0.006 0.000 0.471 401 L N 0.221 121.438 121.223 -0.010 0.000 2.115 401 L HA 0.011 4.354 4.340 0.005 0.000 0.200 401 L C 1.234 178.095 176.870 -0.015 0.000 1.094 401 L CA 2.616 57.454 54.840 -0.004 0.000 0.769 401 L CB 0.560 42.620 42.059 0.002 0.000 0.931 401 L HN 0.299 8.421 8.230 -0.009 0.102 0.455 402 K N -0.363 120.026 120.400 -0.020 0.000 2.059 402 K HA -0.436 3.870 4.320 -0.022 0.000 0.212 402 K C 2.467 179.035 176.600 -0.053 0.000 1.050 402 K CA 3.120 59.389 56.287 -0.029 0.000 0.927 402 K CB -0.632 31.854 32.500 -0.025 0.000 0.714 402 K HN -0.235 7.900 8.250 -0.016 0.106 0.447 403 L N -1.820 119.367 121.223 -0.059 0.000 2.021 403 L HA -0.355 3.934 4.340 -0.085 0.000 0.215 403 L C 2.285 179.060 176.870 -0.158 0.000 1.074 403 L CA 3.585 58.372 54.840 -0.089 0.000 0.760 403 L CB -1.120 40.898 42.059 -0.067 0.000 0.889 403 L HN 0.325 8.535 8.230 -0.043 -0.005 0.433 404 E N -2.395 117.718 120.200 -0.146 0.000 2.150 404 E HA -0.245 3.848 4.350 -0.428 0.000 0.193 404 E C 2.451 178.948 176.600 -0.172 0.000 0.985 404 E CA 2.843 59.096 56.400 -0.246 0.000 0.814 404 E CB -0.576 29.059 29.700 -0.109 0.000 0.752 404 E HN -0.448 7.780 8.360 -0.087 0.080 0.466 405 V N -3.960 115.926 119.914 -0.046 0.000 3.305 405 V HA -0.266 3.928 4.120 0.123 0.000 0.269 405 V C 1.374 177.433 176.094 -0.058 0.000 1.157 405 V CA 2.252 64.559 62.300 0.012 0.000 1.157 405 V CB -1.399 30.425 31.823 0.001 0.000 0.772 405 V HN -0.815 7.209 8.190 -0.048 0.138 0.498 406 Q N 0.158 119.868 119.800 -0.150 0.000 2.263 406 Q HA -0.097 4.180 4.340 -0.105 0.000 0.196 406 Q C 1.620 177.437 176.000 -0.304 0.000 0.965 406 Q CA 2.809 58.513 55.803 -0.165 0.000 0.851 406 Q CB 1.031 29.692 28.738 -0.129 0.000 0.948 406 Q HN -0.227 7.716 8.270 -0.187 0.215 0.516 407 K N 0.408 120.492 120.400 -0.527 0.000 2.089 407 K HA -0.429 3.551 4.320 -0.567 0.000 0.210 407 K C 2.644 178.367 176.600 -1.462 0.000 1.048 407 K CA 3.232 58.922 56.287 -0.994 0.000 0.926 407 K CB -0.510 31.277 32.500 -1.188 0.000 0.714 407 K HN -0.295 7.676 8.250 -0.466 0.000 0.448 408 Y N -1.694 117.969 120.300 -1.061 0.000 2.089 408 Y HA -0.383 3.865 4.550 -0.503 0.000 0.282 408 Y C 2.006 177.788 175.900 -0.196 0.000 1.139 408 Y CA 2.302 60.067 58.100 -0.559 0.000 1.123 408 Y CB -0.434 37.824 38.460 -0.337 0.000 0.980 408 Y HN -0.469 7.289 8.280 -0.873 -0.002 0.493 409 E N -2.738 117.466 120.200 0.006 0.000 2.273 409 E HA -0.389 3.985 4.350 0.040 0.000 0.198 409 E C 1.673 178.290 176.600 0.028 0.000 1.002 409 E CA 2.580 58.990 56.400 0.015 0.000 0.828 409 E CB -0.577 29.116 29.700 -0.012 0.000 0.747 409 E HN -0.331 8.018 8.360 -0.019 0.000 0.491 410 A N -2.827 119.991 122.820 -0.004 0.000 2.115 410 A HA 0.162 4.522 4.320 0.066 0.000 0.211 410 A C 1.770 179.493 177.584 0.232 0.000 1.169 410 A CA 1.565 53.643 52.037 0.068 0.000 0.787 410 A CB 0.093 19.107 19.000 0.023 0.000 0.858 410 A HN 0.061 7.965 8.150 -0.123 0.172 0.474 411 W N -0.188 121.148 121.300 0.060 0.000 2.381 411 W HA -0.152 4.532 4.660 0.041 0.000 0.301 411 W C 1.808 178.364 176.519 0.061 0.000 1.205 411 W CA 0.924 58.308 57.345 0.065 0.000 1.285 411 W CB -0.543 28.981 29.460 0.106 0.000 1.133 411 W HN 0.176 8.209 8.180 0.158 0.242 0.521 412 L N -1.829 119.565 121.223 0.285 0.000 2.064 412 L HA -0.503 3.933 4.340 0.159 0.000 0.216 412 L C 2.305 179.248 176.870 0.121 0.000 1.077 412 L CA 3.993 58.931 54.840 0.163 0.000 0.766 412 L CB -1.462 40.660 42.059 0.105 0.000 0.890 412 L HN 0.461 8.856 8.230 0.276 0.000 0.435 413 A N -2.807 120.085 122.820 0.120 0.000 1.930 413 A HA -0.194 4.165 4.320 0.065 0.000 0.215 413 A C 2.306 179.942 177.584 0.086 0.000 1.176 413 A CA 2.870 54.959 52.037 0.086 0.000 0.632 413 A CB -0.516 18.527 19.000 0.073 0.000 0.819 413 A HN -0.434 7.800 8.150 0.137 -0.002 0.445 414 E N -2.241 118.033 120.200 0.124 0.000 2.338 414 E HA -0.308 4.081 4.350 0.065 0.000 0.197 414 E C 0.670 177.298 176.600 0.047 0.000 1.007 414 E CA 2.314 58.767 56.400 0.089 0.000 0.849 414 E CB -0.256 29.515 29.700 0.119 0.000 0.774 414 E HN -0.273 8.102 8.360 0.181 0.094 0.506 415 A N -0.903 121.959 122.820 0.070 0.000 1.944 415 A HA 0.014 4.344 4.320 0.016 0.000 0.209 415 A C 1.584 179.189 177.584 0.036 0.000 1.328 415 A CA 1.724 53.787 52.037 0.044 0.000 0.693 415 A CB 0.606 19.647 19.000 0.069 0.000 0.994 415 A HN 0.245 8.216 8.150 0.106 0.242 0.485 416 E N 0.900 121.127 120.200 0.045 0.000 2.187 416 E HA -0.471 3.895 4.350 0.026 0.000 0.199 416 E C 2.108 178.722 176.600 0.024 0.000 1.004 416 E CA 3.202 59.621 56.400 0.032 0.000 0.813 416 E CB -0.465 29.255 29.700 0.034 0.000 0.736 416 E HN 0.335 8.620 8.360 0.061 0.112 0.468 417 S N -0.415 115.302 115.700 0.027 0.000 2.400 417 S HA -0.391 4.091 4.470 0.020 0.000 0.234 417 S C 2.041 176.648 174.600 0.012 0.000 1.049 417 S CA 3.261 61.472 58.200 0.020 0.000 1.039 417 S CB -0.219 62.993 63.200 0.021 0.000 0.856 417 S HN -0.047 8.271 8.310 0.036 0.014 0.465 418 R N -0.119 120.387 120.500 0.010 0.000 2.081 418 R HA -0.305 4.036 4.340 0.001 0.000 0.235 418 R C 2.356 178.658 176.300 0.004 0.000 1.131 418 R CA 3.354 59.456 56.100 0.004 0.000 0.960 418 R CB -0.070 30.231 30.300 0.001 0.000 0.856 418 R HN 0.144 8.291 8.270 0.013 0.131 0.436 419 V N 0.205 120.123 119.914 0.007 0.000 2.223 419 V HA -0.412 3.709 4.120 0.002 0.000 0.244 419 V C 1.590 177.687 176.094 0.005 0.000 1.045 419 V CA 3.537 65.840 62.300 0.005 0.000 1.000 419 V CB -0.429 31.398 31.823 0.007 0.000 0.635 419 V HN -0.073 8.020 8.190 0.010 0.102 0.445 420 L N -3.099 118.129 121.223 0.008 0.000 1.997 420 L HA -0.503 3.841 4.340 0.006 0.000 0.216 420 L C 2.227 179.100 176.870 0.005 0.000 1.074 420 L CA 2.936 57.780 54.840 0.007 0.000 0.763 420 L CB -0.928 41.137 42.059 0.010 0.000 0.890 420 L HN -0.381 7.855 8.230 0.011 0.000 0.434 421 S N -1.291 114.412 115.700 0.005 0.000 2.378 421 S HA -0.403 4.069 4.470 0.004 0.000 0.229 421 S C 1.061 175.662 174.600 0.001 0.000 1.052 421 S CA 2.620 60.822 58.200 0.003 0.000 1.084 421 S CB 0.131 63.332 63.200 0.002 0.000 0.950 421 S HN 0.178 8.379 8.310 0.007 0.113 0.440 422 N N 2.337 121.037 118.700 0.001 0.000 2.400 422 N HA -0.125 4.614 4.740 -0.002 0.000 0.267 422 N C -1.141 174.369 175.510 -0.000 0.000 1.208 422 N CA 0.861 53.910 53.050 -0.001 0.000 0.951 422 N CB -0.562 37.924 38.487 -0.002 0.000 1.227 422 N HN -0.531 7.781 8.380 0.001 0.068 0.488 423 R N 1.558 122.058 120.500 -0.000 0.000 2.950 423 R HA 0.265 4.605 4.340 0.000 0.000 0.253 423 R C -0.668 175.632 176.300 -0.000 0.000 1.168 423 R CA -1.056 55.045 56.100 0.000 0.000 1.014 423 R CB 1.536 31.837 30.300 0.001 0.000 1.228 423 R HN -0.463 7.806 8.270 -0.000 0.000 0.487 424 G N -0.045 108.755 108.800 -0.000 0.000 5.061 424 G HA2 0.030 3.990 3.960 -0.001 0.000 0.213 424 G HA3 0.030 3.989 3.960 -0.001 0.000 0.213 424 G C -1.240 173.660 174.900 -0.000 0.000 1.463 424 G CA -0.264 44.836 45.100 -0.000 0.000 0.617 424 G HN 0.284 8.574 8.290 0.000 0.000 0.289 425 D N 0.000 120.400 120.400 0.000 0.000 6.856 425 D HA 0.000 4.640 4.640 0.000 0.000 0.175 425 D CA 0.000 54.000 54.000 0.000 0.000 0.868 425 D CB 0.000 40.800 40.800 0.001 0.000 0.688 425 D HN 0.000 8.370 8.370 0.000 0.000 0.683