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 1wcl_1_A DATA FIRST_RESID 351 DATA SEQUENCE EAHAAIDTFT KYLDIDEDFA TVLVEEGFST LEELAYVPMK ELLEIEGLDE DATA SEQUENCE PTVEALRERA KNALATIAQA QEESLG 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 351 E HA 0.000 4.353 4.350 0.006 0.000 0.000 351 E C 0.000 176.600 176.600 0.001 0.000 0.000 351 E CA 0.000 56.406 56.400 0.010 0.000 0.000 351 E CB 0.000 29.724 29.700 0.040 0.000 0.000 352 A N 2.980 125.804 122.820 0.007 0.000 1.972 352 A HA -0.262 4.027 4.320 -0.052 0.000 0.219 352 A C 1.320 178.901 177.584 -0.005 0.000 1.169 352 A CA 2.593 54.622 52.037 -0.013 0.000 0.635 352 A CB -0.156 18.847 19.000 0.006 0.000 0.810 352 A HN 0.508 8.667 8.150 0.014 0.000 0.446 353 H N -1.431 117.612 119.070 -0.045 0.000 2.387 353 H HA -0.362 4.176 4.556 -0.031 0.000 0.299 353 H C 1.419 176.715 175.328 -0.054 0.000 1.099 353 H CA 2.664 58.690 56.048 -0.038 0.000 1.315 353 H CB -0.015 29.733 29.762 -0.022 0.000 1.380 353 H HN 0.276 8.623 8.280 0.145 0.020 0.513 354 A N -2.506 120.264 122.820 -0.084 0.000 1.969 354 A HA -0.270 3.951 4.320 -0.164 0.000 0.218 354 A C 1.042 178.488 177.584 -0.231 0.000 1.169 354 A CA 2.928 54.880 52.037 -0.142 0.000 0.635 354 A CB -0.874 18.092 19.000 -0.057 0.000 0.810 354 A HN -0.342 7.709 8.150 0.021 0.112 0.445 355 A N -2.662 119.995 122.820 -0.272 0.000 2.015 355 A HA -0.228 3.741 4.320 -0.585 0.000 0.219 355 A C 1.584 178.812 177.584 -0.593 0.000 1.163 355 A CA 2.649 54.379 52.037 -0.513 0.000 0.646 355 A CB -0.666 18.066 19.000 -0.447 0.000 0.806 355 A HN -0.475 7.430 8.150 -0.195 0.128 0.448 356 I N -1.857 118.509 120.570 -0.340 0.000 2.233 356 I HA -0.368 3.744 4.170 -0.096 0.000 0.243 356 I C 1.690 177.723 176.117 -0.139 0.000 1.093 356 I CA 1.734 62.917 61.300 -0.195 0.000 1.380 356 I CB -1.119 36.773 38.000 -0.181 0.000 1.067 356 I HN -0.629 7.254 8.210 -0.309 0.141 0.413 357 D N 0.338 120.608 120.400 -0.217 0.000 2.149 357 D HA -0.057 4.548 4.640 -0.058 0.000 0.201 357 D C 2.634 178.932 176.300 -0.004 0.000 0.972 357 D CA 2.948 56.885 54.000 -0.106 0.000 0.835 357 D CB -0.464 40.251 40.800 -0.142 0.000 0.966 357 D HN -0.645 7.520 8.370 -0.342 0.000 0.476 358 T N 3.081 117.614 114.554 -0.036 0.000 2.607 358 T HA -0.358 4.147 4.350 0.258 0.000 0.267 358 T C 1.954 176.880 174.700 0.377 0.000 1.049 358 T CA 4.336 66.523 62.100 0.146 0.000 1.162 358 T CB -0.401 68.445 68.868 -0.037 0.000 0.863 358 T HN 0.371 8.415 8.240 -0.149 0.107 0.424 359 F N -0.063 119.981 119.950 0.157 0.000 2.120 359 F HA -0.229 4.414 4.527 0.193 0.000 0.300 359 F C 1.875 177.755 175.800 0.134 0.000 1.095 359 F CA 1.360 59.457 58.000 0.161 0.000 1.249 359 F CB -1.100 37.979 39.000 0.132 0.000 0.995 359 F HN -0.443 7.760 8.300 -0.162 0.000 0.480 360 T N -3.056 111.666 114.554 0.280 0.000 2.915 360 T HA -0.359 4.307 4.350 0.133 -0.236 0.269 360 T C 2.207 176.953 174.700 0.077 0.000 1.071 360 T CA 3.045 65.229 62.100 0.141 0.000 1.132 360 T CB -0.362 68.554 68.868 0.081 0.000 0.878 360 T HN -0.431 7.872 8.240 0.239 0.081 0.479 361 K N 1.145 121.591 120.400 0.077 0.000 2.137 361 K HA -0.229 4.023 4.320 -0.113 0.000 0.202 361 K C 1.145 177.601 176.600 -0.239 0.000 1.052 361 K CA 2.490 58.712 56.287 -0.107 0.000 0.961 361 K CB 0.097 32.496 32.500 -0.169 0.000 0.741 361 K HN 0.106 8.204 8.250 0.153 0.243 0.452 362 Y N -3.369 116.988 120.300 0.096 0.000 2.333 362 Y HA -0.074 4.510 4.550 0.057 0.000 0.287 362 Y C 1.020 176.954 175.900 0.057 0.000 1.149 362 Y CA 2.258 60.408 58.100 0.084 0.000 1.193 362 Y CB 0.899 39.434 38.460 0.124 0.000 1.175 362 Y HN -0.085 8.242 8.280 0.397 0.192 0.518 363 L N -4.964 116.413 121.223 0.257 0.000 2.447 363 L HA -0.184 4.186 4.340 0.051 0.000 0.225 363 L C 0.154 177.041 176.870 0.027 0.000 1.148 363 L CA 1.188 56.080 54.840 0.087 0.000 0.808 363 L CB -1.234 40.846 42.059 0.035 0.000 0.928 363 L HN -0.425 7.967 8.230 0.386 0.069 0.448 364 D N -6.130 114.297 120.400 0.045 0.000 2.716 364 D HA -0.378 4.410 4.640 -0.008 -0.153 0.239 364 D C -1.292 174.981 176.300 -0.045 0.000 1.125 364 D CA 1.580 55.574 54.000 -0.011 0.000 0.681 364 D CB -2.341 38.438 40.800 -0.033 0.000 1.070 364 D HN -0.405 7.952 8.370 0.093 0.069 0.432 365 I N -9.747 110.817 120.570 -0.010 0.000 3.264 365 I HA 0.396 4.478 4.170 -0.147 0.000 0.309 365 I C -1.036 175.104 176.117 0.039 0.000 1.099 365 I CA -2.343 58.920 61.300 -0.062 0.000 0.989 365 I CB 3.005 40.941 38.000 -0.107 0.000 1.250 365 I HN -0.919 7.326 8.210 0.058 0.000 0.478 366 D N 1.165 121.604 120.400 0.066 0.000 2.348 366 D HA 0.102 4.783 4.640 0.068 0.000 0.249 366 D C 1.102 177.498 176.300 0.160 0.000 1.110 366 D CA -1.357 52.703 54.000 0.100 0.000 0.967 366 D CB 0.744 41.600 40.800 0.092 0.000 1.139 366 D HN 0.081 8.468 8.370 0.029 0.000 0.466 367 E N 1.213 121.481 120.200 0.114 0.000 2.077 367 E HA -0.394 4.020 4.350 0.106 0.000 0.193 367 E C 1.556 178.232 176.600 0.128 0.000 0.989 367 E CA 3.933 60.395 56.400 0.105 0.000 0.800 367 E CB -0.092 29.647 29.700 0.066 0.000 0.746 367 E HN 0.451 8.862 8.360 0.086 0.000 0.452 368 D N -2.518 117.955 120.400 0.123 0.000 2.182 368 D HA -0.231 4.457 4.640 0.079 0.000 0.201 368 D C 2.074 178.451 176.300 0.129 0.000 0.986 368 D CA 3.255 57.320 54.000 0.108 0.000 0.847 368 D CB -0.702 40.157 40.800 0.098 0.000 0.942 368 D HN 0.442 8.880 8.370 0.113 0.000 0.467 369 F N 0.405 120.385 119.950 0.049 0.000 2.147 369 F HA -0.175 4.373 4.527 0.036 0.000 0.291 369 F C 0.357 176.206 175.800 0.082 0.000 1.093 369 F CA 2.246 60.275 58.000 0.047 0.000 1.263 369 F CB 0.584 39.602 39.000 0.031 0.000 1.036 369 F HN -1.015 7.349 8.300 0.308 0.121 0.481 370 A N -0.824 122.251 122.820 0.425 0.000 1.873 370 A HA -0.457 4.195 4.320 0.553 0.000 0.218 370 A C 1.891 179.635 177.584 0.266 0.000 1.193 370 A CA 3.458 55.758 52.037 0.439 0.000 0.629 370 A CB -0.860 18.395 19.000 0.425 0.000 0.826 370 A HN 0.589 9.001 8.150 0.436 0.000 0.447 371 T N 0.311 114.951 114.554 0.143 0.000 2.685 371 T HA -0.389 4.013 4.350 0.088 0.000 0.268 371 T C 1.784 176.510 174.700 0.044 0.000 1.034 371 T CA 4.514 66.663 62.100 0.082 0.000 1.149 371 T CB -0.934 67.966 68.868 0.053 0.000 0.860 371 T HN 0.089 8.413 8.240 0.141 0.000 0.449 372 V N 0.525 120.402 119.914 -0.062 0.000 2.469 372 V HA -0.401 3.672 4.120 -0.079 0.000 0.251 372 V C 1.359 177.401 176.094 -0.087 0.000 1.064 372 V CA 4.195 66.407 62.300 -0.146 0.000 1.066 372 V CB -0.777 30.818 31.823 -0.379 0.000 0.667 372 V HN -0.355 7.679 8.190 -0.090 0.103 0.461 373 L N -1.340 119.861 121.223 -0.037 0.000 2.068 373 L HA -0.153 4.148 4.340 -0.066 0.000 0.204 373 L C 2.406 179.501 176.870 0.376 0.000 1.076 373 L CA 2.547 57.431 54.840 0.074 0.000 0.753 373 L CB -1.463 40.595 42.059 -0.002 0.000 0.910 373 L HN 0.076 8.143 8.230 -0.028 0.147 0.439 374 V N -0.917 119.237 119.914 0.401 0.000 2.548 374 V HA -0.511 3.935 4.120 0.382 -0.097 0.249 374 V C 2.156 178.352 176.094 0.171 0.000 1.055 374 V CA 4.089 66.572 62.300 0.305 0.000 1.065 374 V CB -0.357 31.548 31.823 0.137 0.000 0.681 374 V HN 0.263 8.679 8.190 0.377 0.000 0.462 375 E N -1.638 118.640 120.200 0.131 0.000 2.072 375 E HA -0.290 4.094 4.350 0.058 0.000 0.191 375 E C 1.797 178.453 176.600 0.093 0.000 0.985 375 E CA 2.278 58.725 56.400 0.078 0.000 0.801 375 E CB -0.304 29.422 29.700 0.043 0.000 0.750 375 E HN 0.584 8.871 8.360 0.130 0.152 0.452 376 E N -2.262 118.031 120.200 0.155 0.000 2.150 376 E HA -0.172 4.248 4.350 0.117 0.000 0.193 376 E C 0.964 177.649 176.600 0.142 0.000 0.985 376 E CA 1.236 57.752 56.400 0.194 0.000 0.814 376 E CB 0.720 30.614 29.700 0.322 0.000 0.752 376 E HN -0.596 7.865 8.360 0.170 0.000 0.466 377 G N -3.905 104.974 108.800 0.131 0.000 2.207 377 G HA2 -0.206 3.593 3.960 -0.269 0.000 0.193 377 G HA3 -0.206 3.708 3.960 -0.077 0.000 0.193 377 G C -0.993 173.672 174.900 -0.391 0.000 1.050 377 G CA -0.449 44.559 45.100 -0.153 0.000 0.780 377 G HN -0.645 7.686 8.290 0.270 0.121 0.504 378 F N 0.878 120.884 119.950 0.094 0.000 2.453 378 F HA 0.461 5.337 4.527 0.094 -0.292 0.358 378 F C -0.748 175.256 175.800 0.340 0.000 1.129 378 F CA -1.787 56.302 58.000 0.148 0.000 1.200 378 F CB 0.936 39.989 39.000 0.089 0.000 1.431 378 F HN -0.247 8.218 8.300 0.413 0.082 0.503 379 S N 0.488 116.354 115.700 0.278 0.000 2.556 379 S HA -0.054 4.457 4.470 0.068 0.000 0.216 379 S C -0.556 174.159 174.600 0.191 0.000 0.970 379 S CA 0.204 58.495 58.200 0.152 0.000 0.912 379 S CB 1.046 64.239 63.200 -0.012 0.000 0.790 379 S HN -0.012 8.362 8.310 0.106 0.000 0.504 380 T N 2.747 117.476 114.554 0.291 0.000 2.829 380 T HA 0.229 4.666 4.350 0.144 0.000 0.280 380 T C -0.360 174.491 174.700 0.253 0.000 0.999 380 T CA -0.532 61.680 62.100 0.186 0.000 0.983 380 T CB 2.943 71.816 68.868 0.010 0.000 0.968 380 T HN -0.747 7.607 8.240 0.289 0.059 0.446 381 L N 5.013 126.358 121.223 0.203 0.000 2.191 381 L HA -0.362 3.998 4.340 0.033 0.000 0.212 381 L C 1.580 178.477 176.870 0.046 0.000 1.103 381 L CA 3.897 58.791 54.840 0.090 0.000 0.769 381 L CB -0.500 41.570 42.059 0.017 0.000 0.908 381 L HN 0.695 9.016 8.230 0.152 0.000 0.438 382 E N -1.118 119.047 120.200 -0.058 0.000 2.051 382 E HA -0.413 3.914 4.350 -0.038 0.000 0.192 382 E C 2.564 179.049 176.600 -0.192 0.000 0.991 382 E CA 3.705 59.892 56.400 -0.355 0.000 0.799 382 E CB -0.625 28.557 29.700 -0.863 0.000 0.748 382 E HN 0.693 8.980 8.360 -0.070 0.030 0.449 383 E N -0.248 119.918 120.200 -0.057 0.000 2.077 383 E HA -0.304 4.117 4.350 0.118 0.000 0.193 383 E C 2.786 179.587 176.600 0.334 0.000 0.989 383 E CA 2.755 59.264 56.400 0.181 0.000 0.800 383 E CB -0.292 29.548 29.700 0.232 0.000 0.746 383 E HN -0.591 7.732 8.360 -0.061 0.000 0.452 384 L N -1.640 119.706 121.223 0.204 0.000 2.056 384 L HA -0.319 3.944 4.340 -0.128 0.000 0.207 384 L C 2.036 178.933 176.870 0.045 0.000 1.078 384 L CA 2.886 57.720 54.840 -0.010 0.000 0.749 384 L CB -0.175 41.761 42.059 -0.205 0.000 0.901 384 L HN -0.721 7.608 8.230 0.166 0.000 0.433 385 A N -2.438 120.467 122.820 0.141 0.000 1.935 385 A HA -0.142 4.219 4.320 0.068 0.000 0.214 385 A C 2.179 179.900 177.584 0.229 0.000 1.178 385 A CA 2.334 54.470 52.037 0.165 0.000 0.640 385 A CB 0.231 19.352 19.000 0.202 0.000 0.825 385 A HN 0.239 8.372 8.150 0.156 0.111 0.447 386 Y N -3.352 116.967 120.300 0.032 0.000 2.263 386 Y HA -0.228 4.336 4.550 0.024 0.000 0.292 386 Y C 1.063 176.991 175.900 0.047 0.000 1.130 386 Y CA 1.681 59.804 58.100 0.038 0.000 1.179 386 Y CB 0.194 38.683 38.460 0.048 0.000 0.998 386 Y HN 0.412 8.968 8.280 0.688 0.137 0.532 387 V N 1.097 121.157 119.914 0.244 0.000 2.637 387 V HA 0.033 4.250 4.120 0.162 0.000 0.296 387 V C -1.561 174.575 176.094 0.069 0.000 1.046 387 V CA -2.499 59.897 62.300 0.160 0.000 1.066 387 V CB 1.390 33.331 31.823 0.196 0.000 0.968 387 V HN -0.344 7.895 8.190 0.280 0.120 0.483 388 P HA 0.258 4.681 4.420 0.006 0.000 0.274 388 P C 0.006 177.303 177.300 -0.005 0.000 1.256 388 P CA -0.881 62.228 63.100 0.014 0.000 0.795 388 P CB 1.070 32.779 31.700 0.016 0.000 1.038 389 M N 1.890 121.482 119.600 -0.012 0.000 2.084 389 M HA -0.349 4.112 4.480 -0.032 0.000 0.259 389 M C 1.457 177.745 176.300 -0.019 0.000 1.072 389 M CA 4.560 59.847 55.300 -0.021 0.000 1.107 389 M CB -0.234 32.356 32.600 -0.017 0.000 1.299 389 M HN 0.274 8.558 8.290 -0.010 0.000 0.413 390 K N -1.272 119.122 120.400 -0.009 0.000 2.015 390 K HA -0.416 3.900 4.320 -0.007 0.000 0.216 390 K C 1.927 178.525 176.600 -0.004 0.000 1.052 390 K CA 3.967 60.252 56.287 -0.005 0.000 0.937 390 K CB -1.341 31.160 32.500 0.001 0.000 0.719 390 K HN 0.241 8.487 8.250 -0.007 0.000 0.446 391 E N -2.119 118.085 120.200 0.006 0.000 2.097 391 E HA -0.323 4.044 4.350 0.028 0.000 0.196 391 E C 2.586 179.181 176.600 -0.008 0.000 1.000 391 E CA 3.052 59.465 56.400 0.021 0.000 0.804 391 E CB -0.414 29.316 29.700 0.050 0.000 0.740 391 E HN 0.007 8.373 8.360 0.009 0.000 0.454 392 L N -0.918 120.274 121.223 -0.052 0.000 2.131 392 L HA -0.153 4.050 4.340 -0.229 0.000 0.206 392 L C 2.312 179.119 176.870 -0.105 0.000 1.087 392 L CA 2.319 57.071 54.840 -0.147 0.000 0.767 392 L CB 0.078 42.032 42.059 -0.175 0.000 0.917 392 L HN -0.149 7.969 8.230 -0.036 0.090 0.441 393 L N -0.354 120.836 121.223 -0.055 0.000 2.275 393 L HA -0.350 3.971 4.340 -0.031 0.000 0.215 393 L C 1.436 178.290 176.870 -0.026 0.000 1.119 393 L CA 2.799 57.620 54.840 -0.032 0.000 0.790 393 L CB -0.041 42.009 42.059 -0.015 0.000 0.919 393 L HN 0.833 8.835 8.230 -0.043 0.202 0.443 394 E N -2.539 117.649 120.200 -0.020 0.000 2.285 394 E HA -0.304 4.043 4.350 -0.004 0.000 0.194 394 E C 1.642 178.237 176.600 -0.008 0.000 0.997 394 E CA 1.724 58.120 56.400 -0.006 0.000 0.845 394 E CB -0.188 29.516 29.700 0.008 0.000 0.782 394 E HN 0.000 8.210 8.360 -0.022 0.137 0.491 395 I N -3.368 117.187 120.570 -0.026 0.000 2.285 395 I HA -0.495 3.689 4.170 0.024 0.000 0.254 395 I C -0.074 176.032 176.117 -0.019 0.000 1.093 395 I CA 2.625 63.912 61.300 -0.022 0.000 1.368 395 I CB 0.119 38.061 38.000 -0.096 0.000 1.054 395 I HN -0.432 7.601 8.210 -0.046 0.150 0.435 396 E N -3.704 116.479 120.200 -0.028 0.000 2.801 396 E HA 0.041 4.385 4.350 -0.010 0.000 0.284 396 E C -1.507 175.084 176.600 -0.016 0.000 1.103 396 E CA 0.071 56.458 56.400 -0.021 0.000 2.056 396 E CB 1.230 30.909 29.700 -0.035 0.000 2.195 396 E HN -0.890 7.418 8.360 -0.032 0.032 1.108 397 G N 0.681 109.469 108.800 -0.019 0.000 4.885 397 G HA2 0.259 4.219 3.960 -0.001 0.000 0.263 397 G HA3 0.259 4.218 3.960 -0.001 0.000 0.263 397 G C -0.737 174.168 174.900 0.008 0.000 1.168 397 G CA -0.208 44.890 45.100 -0.004 0.000 0.906 397 G HN 0.025 8.295 8.290 -0.033 0.000 0.575 398 L N 0.152 121.378 121.223 0.005 0.000 2.453 398 L HA 0.101 4.487 4.340 0.078 0.000 0.261 398 L C -0.878 176.015 176.870 0.038 0.000 1.179 398 L CA -0.490 54.375 54.840 0.042 0.000 0.813 398 L CB 0.996 43.077 42.059 0.037 0.000 1.110 398 L HN -0.510 7.713 8.230 -0.011 0.000 0.466 399 D N -1.252 119.179 120.400 0.052 0.000 2.312 399 D HA 0.153 4.805 4.640 0.020 0.000 0.248 399 D C 0.726 177.034 176.300 0.014 0.000 1.086 399 D CA -0.881 53.135 54.000 0.026 0.000 0.948 399 D CB 0.911 41.725 40.800 0.023 0.000 1.162 399 D HN -0.136 8.284 8.370 0.084 0.000 0.446 400 E N 1.217 121.419 120.200 0.004 0.000 2.038 400 E HA -0.243 4.106 4.350 -0.003 0.000 0.195 400 E C -0.406 176.190 176.600 -0.008 0.000 1.000 400 E CA 5.244 61.642 56.400 -0.002 0.000 0.803 400 E CB -1.248 28.450 29.700 -0.004 0.000 0.750 400 E HN 0.602 8.964 8.360 0.004 0.000 0.448 401 P HA 0.055 4.462 4.420 -0.021 0.000 0.215 401 P C 1.247 178.530 177.300 -0.029 0.000 1.157 401 P CA 2.728 65.817 63.100 -0.020 0.000 0.859 401 P CB -0.618 31.069 31.700 -0.021 0.000 0.786 402 T N 0.738 115.277 114.554 -0.025 0.000 2.699 402 T HA -0.258 4.038 4.350 -0.091 0.000 0.268 402 T C 2.365 177.052 174.700 -0.022 0.000 1.036 402 T CA 4.393 66.466 62.100 -0.044 0.000 1.147 402 T CB -0.778 68.086 68.868 -0.006 0.000 0.862 402 T HN -0.042 8.190 8.240 -0.013 0.000 0.446 403 V N 0.301 120.221 119.914 0.009 0.000 2.453 403 V HA -0.296 3.837 4.120 0.021 0.000 0.247 403 V C 1.623 177.702 176.094 -0.024 0.000 1.048 403 V CA 3.200 65.501 62.300 0.002 0.000 1.049 403 V CB -0.995 30.825 31.823 -0.005 0.000 0.672 403 V HN -0.122 8.074 8.190 0.013 0.002 0.457 404 E N 0.631 120.817 120.200 -0.024 0.000 2.072 404 E HA -0.366 3.969 4.350 -0.026 0.000 0.191 404 E C 2.056 178.637 176.600 -0.033 0.000 0.985 404 E CA 3.361 59.745 56.400 -0.026 0.000 0.801 404 E CB 0.014 29.701 29.700 -0.022 0.000 0.750 404 E HN -0.096 8.069 8.360 -0.019 0.184 0.452 405 A N -0.630 122.165 122.820 -0.041 0.000 1.930 405 A HA -0.110 4.187 4.320 -0.039 0.000 0.215 405 A C 1.863 179.413 177.584 -0.058 0.000 1.176 405 A CA 2.595 54.602 52.037 -0.049 0.000 0.632 405 A CB -0.197 18.766 19.000 -0.062 0.000 0.819 405 A HN 0.721 8.729 8.150 -0.042 0.118 0.445 406 L N -0.708 120.473 121.223 -0.069 0.000 2.042 406 L HA -0.343 3.940 4.340 -0.093 0.000 0.210 406 L C 1.584 178.416 176.870 -0.064 0.000 1.076 406 L CA 3.196 57.991 54.840 -0.076 0.000 0.749 406 L CB -0.110 41.921 42.059 -0.048 0.000 0.893 406 L HN -0.122 7.967 8.230 -0.064 0.102 0.432 407 R N -2.165 118.303 120.500 -0.053 0.000 2.062 407 R HA -0.428 3.885 4.340 -0.046 0.000 0.231 407 R C 2.169 178.458 176.300 -0.019 0.000 1.136 407 R CA 3.839 59.916 56.100 -0.039 0.000 0.948 407 R CB -0.450 29.831 30.300 -0.031 0.000 0.845 407 R HN -0.366 7.875 8.270 -0.049 0.000 0.430 408 E N -0.594 119.593 120.200 -0.021 0.000 2.086 408 E HA -0.438 3.906 4.350 -0.009 0.000 0.200 408 E C 2.173 178.774 176.600 0.002 0.000 1.012 408 E CA 3.274 59.668 56.400 -0.011 0.000 0.812 408 E CB -0.221 29.470 29.700 -0.016 0.000 0.743 408 E HN -0.570 7.774 8.360 -0.027 0.000 0.453 409 R N -2.075 118.425 120.500 -0.001 0.000 2.081 409 R HA -0.394 3.967 4.340 0.036 0.000 0.235 409 R C 2.329 178.658 176.300 0.048 0.000 1.131 409 R CA 3.299 59.414 56.100 0.026 0.000 0.960 409 R CB -0.262 30.047 30.300 0.015 0.000 0.856 409 R HN -0.335 7.925 8.270 -0.018 -0.000 0.436 410 A N 0.238 123.069 122.820 0.018 0.000 1.869 410 A HA -0.371 3.963 4.320 0.023 0.000 0.218 410 A C 2.297 179.920 177.584 0.066 0.000 1.203 410 A CA 3.459 55.512 52.037 0.028 0.000 0.638 410 A CB -1.066 17.939 19.000 0.008 0.000 0.831 410 A HN -0.084 7.982 8.150 -0.011 0.078 0.450 411 K N -1.859 118.578 120.400 0.060 0.000 2.002 411 K HA -0.353 4.023 4.320 0.093 0.000 0.209 411 K C 2.668 179.303 176.600 0.058 0.000 1.048 411 K CA 2.637 58.960 56.287 0.059 0.000 0.930 411 K CB -0.677 31.832 32.500 0.015 0.000 0.714 411 K HN -0.474 7.800 8.250 0.041 0.000 0.438 412 N N -0.297 118.434 118.700 0.052 0.000 2.094 412 N HA -0.330 4.440 4.740 0.049 0.000 0.191 412 N C 2.387 177.959 175.510 0.103 0.000 1.023 412 N CA 2.979 56.066 53.050 0.062 0.000 0.857 412 N CB -0.573 37.944 38.487 0.051 0.000 1.013 412 N HN -0.169 8.235 8.380 0.040 0.000 0.426 413 A N 0.281 123.184 122.820 0.140 0.000 1.898 413 A HA -0.213 4.319 4.320 0.354 0.000 0.216 413 A C 1.807 179.456 177.584 0.109 0.000 1.181 413 A CA 2.833 55.020 52.037 0.250 0.000 0.620 413 A CB -0.285 18.913 19.000 0.330 0.000 0.819 413 A HN 0.770 8.859 8.150 0.117 0.131 0.442 414 L N -0.754 120.499 121.223 0.050 0.000 2.079 414 L HA -0.371 3.950 4.340 -0.032 0.000 0.210 414 L C 1.730 178.633 176.870 0.056 0.000 1.081 414 L CA 2.096 56.955 54.840 0.032 0.000 0.752 414 L CB -0.980 41.135 42.059 0.094 0.000 0.896 414 L HN 0.356 8.445 8.230 0.066 0.180 0.433 415 A N -2.254 120.607 122.820 0.068 0.000 1.892 415 A HA -0.377 3.974 4.320 0.052 0.000 0.218 415 A C 1.822 179.446 177.584 0.067 0.000 1.188 415 A CA 3.803 55.876 52.037 0.060 0.000 0.631 415 A CB -1.174 17.858 19.000 0.053 0.000 0.822 415 A HN 0.483 8.577 8.150 0.073 0.099 0.447 416 T N 0.985 115.597 114.554 0.096 0.000 2.701 416 T HA -0.305 4.096 4.350 0.084 0.000 0.263 416 T C 2.246 177.008 174.700 0.104 0.000 1.040 416 T CA 4.226 66.393 62.100 0.112 0.000 1.147 416 T CB -0.338 68.633 68.868 0.172 0.000 0.865 416 T HN -0.876 7.433 8.240 0.114 0.000 0.426 417 I N 2.090 122.718 120.570 0.096 0.000 2.185 417 I HA -0.511 3.703 4.170 0.073 0.000 0.246 417 I C 1.663 177.802 176.117 0.036 0.000 1.088 417 I CA 2.005 63.330 61.300 0.041 0.000 1.347 417 I CB -2.171 35.794 38.000 -0.059 0.000 1.041 417 I HN 0.108 8.381 8.210 0.104 0.000 0.415 418 A N -1.594 121.249 122.820 0.038 0.000 2.024 418 A HA -0.262 4.315 4.320 0.028 -0.240 0.220 418 A C 2.400 180.005 177.584 0.035 0.000 1.164 418 A CA 2.616 54.674 52.037 0.035 0.000 0.643 418 A CB -0.713 18.310 19.000 0.039 0.000 0.806 418 A HN 0.148 8.316 8.150 0.042 0.007 0.451 419 Q N -2.238 117.588 119.800 0.044 0.000 2.079 419 Q HA -0.315 4.045 4.340 0.033 0.000 0.200 419 Q C 2.268 178.291 176.000 0.037 0.000 0.974 419 Q CA 2.806 58.633 55.803 0.040 0.000 0.840 419 Q CB -0.045 28.721 28.738 0.047 0.000 0.898 419 Q HN 0.626 8.737 8.270 0.053 0.190 0.430 420 A N -1.036 121.810 122.820 0.044 0.000 2.021 420 A HA -0.137 4.204 4.320 0.035 0.000 0.216 420 A C 1.775 179.376 177.584 0.028 0.000 1.163 420 A CA 2.113 54.173 52.037 0.038 0.000 0.676 420 A CB -0.440 18.590 19.000 0.050 0.000 0.818 420 A HN -0.563 7.528 8.150 0.053 0.091 0.453 421 Q N -1.392 118.424 119.800 0.025 0.000 2.170 421 Q HA -0.365 3.983 4.340 0.014 0.000 0.203 421 Q C 2.926 178.936 176.000 0.017 0.000 0.976 421 Q CA 3.059 58.873 55.803 0.018 0.000 0.858 421 Q CB -0.162 28.586 28.738 0.016 0.000 0.907 421 Q HN 0.069 8.247 8.270 0.029 0.109 0.433 422 E N -2.459 117.752 120.200 0.019 0.000 2.153 422 E HA -0.278 4.081 4.350 0.015 0.000 0.194 422 E C 0.757 177.366 176.600 0.015 0.000 0.988 422 E CA 2.259 58.669 56.400 0.017 0.000 0.811 422 E CB -0.310 29.400 29.700 0.018 0.000 0.746 422 E HN -0.686 7.672 8.360 0.023 0.016 0.466 423 E N -2.633 117.577 120.200 0.017 0.000 2.150 423 E HA -0.159 4.199 4.350 0.014 0.000 0.193 423 E C -0.098 176.510 176.600 0.012 0.000 0.985 423 E CA 1.057 57.466 56.400 0.015 0.000 0.814 423 E CB 0.489 30.199 29.700 0.017 0.000 0.752 423 E HN -0.487 7.758 8.360 0.019 0.127 0.466 424 S N -3.054 112.653 115.700 0.012 0.000 2.578 424 S HA 0.090 4.565 4.470 0.009 0.000 0.301 424 S C 0.423 175.028 174.600 0.008 0.000 1.091 424 S CA -1.353 56.852 58.200 0.009 0.000 1.032 424 S CB 1.576 64.781 63.200 0.009 0.000 1.064 424 S HN -0.818 7.377 8.310 0.014 0.123 0.508 425 L N 2.464 123.691 121.223 0.006 0.000 2.127 425 L HA -0.143 4.200 4.340 0.006 0.000 0.211 425 L C 0.997 177.870 176.870 0.005 0.000 1.089 425 L CA 1.095 55.938 54.840 0.005 0.000 0.757 425 L CB -0.139 41.922 42.059 0.004 0.000 0.899 425 L HN 0.271 8.505 8.230 0.006 0.000 0.434 426 G N 0.000 108.802 108.800 0.003 0.000 5.446 426 G HA2 0.000 nan 3.960 nan 0.000 0.244 426 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 426 G CA 0.000 45.100 45.100 0.001 0.000 0.502 426 G HN 0.000 8.277 8.290 0.003 0.015 0.925