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 1t4n_1_A DATA FIRST_RESID 363 DATA SEQUENCE MDKLDMNAKR QLYSLIGYAS LRLHYVTVKK PTAVDPNSIV ECRVGDGTVL DATA SEQUENCE GTGVGRNIKI AGIRAAENAL RDKKMLDFYA KQRAAALG 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 363 M HA 0.000 4.462 4.480 -0.030 0.000 0.227 363 M C 0.000 176.274 176.300 -0.043 0.000 1.140 363 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 363 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 364 D N 1.325 121.700 120.400 -0.041 0.000 2.348 364 D HA 0.012 4.617 4.640 -0.058 0.000 0.253 364 D C -0.941 175.326 176.300 -0.054 0.000 1.161 364 D CA 1.612 55.582 54.000 -0.049 0.000 0.876 364 D CB 0.230 41.005 40.800 -0.041 0.000 1.160 364 D HN 0.152 8.501 8.370 -0.034 0.000 0.459 365 K N 1.212 121.570 120.400 -0.071 0.000 2.639 365 K HA 0.039 4.322 4.320 -0.061 0.000 0.155 365 K C -0.625 175.913 176.600 -0.103 0.000 2.086 365 K CA 1.227 57.470 56.287 -0.073 0.000 1.353 365 K CB 1.831 34.294 32.500 -0.063 0.000 2.331 365 K HN 0.159 8.359 8.250 -0.084 0.000 0.554 366 L N -0.525 120.618 121.223 -0.134 0.000 3.168 366 L HA 0.203 4.418 4.340 -0.209 0.000 0.277 366 L C -1.623 175.092 176.870 -0.258 0.000 1.308 366 L CA -0.716 54.002 54.840 -0.204 0.000 0.976 366 L CB 0.303 42.238 42.059 -0.206 0.000 1.383 366 L HN 0.118 8.276 8.230 -0.120 0.000 0.572 367 D N -4.229 116.050 120.400 -0.202 0.000 2.890 367 D HA -0.433 4.129 4.640 -0.130 0.000 0.226 367 D C 0.548 176.744 176.300 -0.174 0.000 1.207 367 D CA 0.754 54.641 54.000 -0.188 0.000 0.764 367 D CB -1.329 39.323 40.800 -0.247 0.000 0.948 367 D HN 0.076 8.288 8.370 -0.157 0.065 0.404 368 M N -0.097 119.428 119.600 -0.125 0.000 2.286 368 M HA -0.550 3.860 4.480 -0.117 0.000 0.262 368 M C 1.756 178.011 176.300 -0.075 0.000 1.071 368 M CA 4.375 59.615 55.300 -0.099 0.000 1.091 368 M CB -0.331 32.227 32.600 -0.070 0.000 1.260 368 M HN -0.024 8.201 8.290 -0.110 0.000 0.442 369 N N -0.548 118.120 118.700 -0.053 0.000 2.036 369 N HA -0.409 4.318 4.740 -0.020 0.000 0.195 369 N C 1.621 177.114 175.510 -0.029 0.000 1.037 369 N CA 3.463 56.495 53.050 -0.031 0.000 0.855 369 N CB -1.665 36.808 38.487 -0.023 0.000 1.033 369 N HN 0.199 8.547 8.380 -0.053 0.000 0.423 370 A N -0.128 122.665 122.820 -0.045 0.000 1.883 370 A HA -0.411 3.904 4.320 -0.008 0.000 0.217 370 A C 1.774 179.340 177.584 -0.030 0.000 1.186 370 A CA 2.976 54.993 52.037 -0.034 0.000 0.624 370 A CB -0.607 18.363 19.000 -0.050 0.000 0.822 370 A HN -0.160 7.956 8.150 -0.058 0.000 0.444 371 K N -1.606 118.735 120.400 -0.098 0.000 2.097 371 K HA -0.293 4.004 4.320 -0.038 0.000 0.205 371 K C 2.498 179.093 176.600 -0.007 0.000 1.050 371 K CA 2.864 59.092 56.287 -0.098 0.000 0.938 371 K CB 0.040 32.396 32.500 -0.240 0.000 0.718 371 K HN 0.363 8.407 8.250 -0.140 0.122 0.442 372 R N -1.163 119.332 120.500 -0.010 0.000 2.115 372 R HA -0.294 4.093 4.340 0.077 0.000 0.230 372 R C 2.730 179.073 176.300 0.072 0.000 1.111 372 R CA 3.332 59.457 56.100 0.043 0.000 0.976 372 R CB -0.168 30.142 30.300 0.017 0.000 0.870 372 R HN 0.448 8.489 8.270 -0.041 0.205 0.445 373 Q N -0.156 119.671 119.800 0.045 0.000 2.046 373 Q HA -0.267 4.099 4.340 0.044 0.000 0.200 373 Q C 2.629 178.665 176.000 0.060 0.000 0.975 373 Q CA 3.449 59.279 55.803 0.045 0.000 0.836 373 Q CB -0.052 28.704 28.738 0.030 0.000 0.896 373 Q HN 0.116 8.185 8.270 0.023 0.215 0.428 374 L N -0.897 120.369 121.223 0.071 0.000 2.017 374 L HA -0.330 4.027 4.340 0.028 0.000 0.208 374 L C 2.164 179.090 176.870 0.092 0.000 1.073 374 L CA 2.902 57.782 54.840 0.066 0.000 0.745 374 L CB -0.247 41.865 42.059 0.089 0.000 0.894 374 L HN -0.266 8.005 8.230 0.068 0.000 0.432 375 Y N -2.544 117.742 120.300 -0.025 0.000 2.439 375 Y HA -0.280 4.302 4.550 -0.060 -0.068 0.292 375 Y C 1.086 176.983 175.900 -0.005 0.000 1.130 375 Y CA 2.829 60.912 58.100 -0.028 0.000 1.254 375 Y CB 0.152 38.603 38.460 -0.015 0.000 1.000 375 Y HN -0.141 8.282 8.280 0.239 0.000 0.554 376 S N -4.144 111.610 115.700 0.090 0.000 2.548 376 S HA -0.019 4.465 4.470 0.023 0.000 0.215 376 S C 0.461 175.080 174.600 0.033 0.000 0.976 376 S CA 0.725 58.953 58.200 0.046 0.000 0.908 376 S CB 0.183 63.419 63.200 0.061 0.000 0.781 376 S HN -0.243 7.909 8.310 0.120 0.231 0.519 377 L N -1.486 119.756 121.223 0.032 0.000 2.803 377 L HA 0.135 4.512 4.340 0.062 0.000 0.246 377 L C -0.739 176.176 176.870 0.075 0.000 1.100 377 L CA 1.544 56.415 54.840 0.053 0.000 0.919 377 L CB 1.699 43.789 42.059 0.051 0.000 1.285 377 L HN -0.418 7.646 8.230 0.029 0.183 0.522 378 I N -8.645 111.925 120.570 0.001 0.000 4.866 378 I HA 0.309 4.613 4.170 0.224 0.000 0.325 378 I C -0.341 175.589 176.117 -0.312 0.000 1.240 378 I CA 0.072 61.361 61.300 -0.019 0.000 1.355 378 I CB 2.227 40.093 38.000 -0.223 0.000 1.395 378 I HN 0.191 8.272 8.210 -0.037 0.107 0.479 379 G N 1.397 109.981 108.800 -0.360 0.000 2.469 379 G HA2 -0.131 3.443 3.960 -0.642 0.000 0.293 379 G HA3 -0.131 3.370 3.960 -0.765 0.000 0.293 379 G C -0.813 173.641 174.900 -0.743 0.000 0.982 379 G CA 0.765 45.466 45.100 -0.664 0.000 1.401 379 G HN -0.174 7.883 8.290 -0.202 0.111 0.453 380 Y N 1.580 121.744 120.300 -0.227 0.000 2.441 380 Y HA 0.081 4.501 4.550 -0.217 0.000 0.288 380 Y C -1.242 174.571 175.900 -0.145 0.000 1.118 380 Y CA -0.766 57.233 58.100 -0.168 0.000 1.215 380 Y CB 0.477 38.911 38.460 -0.043 0.000 1.118 380 Y HN -0.656 6.791 8.280 -1.387 0.000 0.547 381 A N -3.345 119.581 122.820 0.176 0.000 3.447 381 A HA 0.002 4.382 4.320 0.100 0.000 0.160 381 A C -0.610 177.089 177.584 0.191 0.000 1.326 381 A CA -0.170 51.969 52.037 0.170 0.000 1.399 381 A CB -0.422 18.686 19.000 0.179 0.000 1.167 381 A HN -0.473 7.704 8.150 0.046 0.000 0.527 382 S N -0.429 115.456 115.700 0.309 0.000 2.420 382 S HA -0.226 4.340 4.470 0.160 0.000 0.237 382 S C 0.229 174.934 174.600 0.174 0.000 1.023 382 S CA 2.245 60.588 58.200 0.238 0.000 0.991 382 S CB -0.013 63.357 63.200 0.283 0.000 0.792 382 S HN -0.174 8.408 8.310 0.453 0.000 0.488 383 L N 0.839 122.115 121.223 0.089 0.000 2.422 383 L HA 0.054 4.424 4.340 0.051 0.000 0.256 383 L C -1.621 175.270 176.870 0.036 0.000 1.202 383 L CA -0.574 54.254 54.840 -0.020 0.000 1.119 383 L CB -0.925 40.986 42.059 -0.247 0.000 1.383 383 L HN -0.199 8.027 8.230 0.045 0.031 0.411 384 R N 3.454 124.012 120.500 0.097 0.000 2.808 384 R HA -0.230 4.253 4.340 0.237 0.000 0.248 384 R C -0.704 175.686 176.300 0.150 0.000 1.539 384 R CA -0.153 56.039 56.100 0.153 0.000 1.071 384 R CB -1.417 28.947 30.300 0.106 0.000 1.172 384 R HN -0.467 7.845 8.270 0.083 0.007 0.579 385 L N 5.133 126.484 121.223 0.213 0.000 2.700 385 L HA -0.357 4.025 4.340 0.069 0.000 0.272 385 L C -1.819 175.134 176.870 0.139 0.000 1.176 385 L CA 0.830 55.757 54.840 0.144 0.000 0.961 385 L CB -0.414 41.786 42.059 0.236 0.000 1.249 385 L HN -0.089 8.350 8.230 0.388 0.023 0.487 386 H N 6.708 125.794 119.070 0.027 0.000 2.895 386 H HA 0.249 4.890 4.556 0.141 0.000 0.373 386 H C -2.127 173.231 175.328 0.050 0.000 1.174 386 H CA -1.504 54.591 56.048 0.078 0.000 1.144 386 H CB 4.513 34.287 29.762 0.019 0.000 1.793 386 H HN 0.105 8.441 8.280 0.093 0.000 0.551 387 Y N 1.264 121.389 120.300 -0.292 0.000 2.341 387 Y HA 0.108 4.654 4.550 -0.006 0.000 0.338 387 Y C -0.561 175.356 175.900 0.028 0.000 0.965 387 Y CA -1.021 57.021 58.100 -0.097 0.000 1.108 387 Y CB 2.372 40.739 38.460 -0.156 0.000 1.180 387 Y HN 0.237 8.161 8.280 -0.593 0.000 0.458 388 V N 5.727 125.741 119.914 0.166 0.000 2.326 388 V HA 0.281 4.511 4.120 0.183 0.000 0.281 388 V C -0.392 175.752 176.094 0.083 0.000 1.015 388 V CA -0.779 61.607 62.300 0.143 0.000 0.823 388 V CB 1.846 33.731 31.823 0.103 0.000 1.009 388 V HN 0.065 8.292 8.190 0.062 0.000 0.436 389 T N 5.008 119.609 114.554 0.078 0.000 2.869 389 T HA 0.144 4.655 4.350 0.053 -0.129 0.295 389 T C 0.183 174.905 174.700 0.036 0.000 0.987 389 T CA -0.095 62.037 62.100 0.052 0.000 1.109 389 T CB 0.767 69.661 68.868 0.043 0.000 0.932 389 T HN 0.314 8.606 8.240 0.087 0.000 0.518 390 V N 5.174 125.104 119.914 0.026 0.000 3.432 390 V HA 0.131 4.262 4.120 0.018 0.000 0.298 390 V C 0.330 176.432 176.094 0.013 0.000 1.464 390 V CA 0.520 62.831 62.300 0.017 0.000 1.046 390 V CB 0.801 32.632 31.823 0.012 0.000 0.887 390 V HN 0.410 8.615 8.190 0.026 0.000 0.441 391 K N 2.009 122.417 120.400 0.014 0.000 1.972 391 K HA -0.236 4.259 4.320 0.009 -0.169 0.227 391 K C -0.198 176.407 176.600 0.008 0.000 1.046 391 K CA 1.208 57.501 56.287 0.010 0.000 1.013 391 K CB -0.368 32.138 32.500 0.010 0.000 0.741 391 K HN -0.720 7.541 8.250 0.018 0.000 0.446 392 K N -3.515 116.890 120.400 0.008 0.000 3.549 392 K HA -0.141 4.183 4.320 0.006 0.000 0.275 392 K C -2.459 174.144 176.600 0.004 0.000 1.060 392 K CA -0.301 55.990 56.287 0.006 0.000 0.812 392 K CB -2.171 30.332 32.500 0.006 0.000 1.374 392 K HN 0.118 8.374 8.250 0.009 0.000 0.455 393 P HA -0.194 4.299 4.420 0.002 -0.072 0.259 393 P C -0.384 176.917 177.300 0.002 0.000 1.163 393 P CA 0.802 63.903 63.100 0.002 0.000 0.760 393 P CB -0.379 31.322 31.700 0.001 0.000 0.762 394 T N 1.766 116.321 114.554 0.001 0.000 3.539 394 T HA 0.074 4.425 4.350 0.001 0.000 0.148 394 T C -1.074 173.626 174.700 0.001 0.000 0.728 394 T CA 0.571 62.672 62.100 0.001 0.000 0.843 394 T CB 0.630 69.499 68.868 0.001 0.000 0.950 394 T HN -0.161 8.080 8.240 0.002 0.000 0.266 395 A N 0.632 123.452 122.820 0.001 0.000 1.853 395 A HA 0.208 4.528 4.320 0.001 0.000 0.204 395 A C 0.938 178.523 177.584 0.001 0.000 1.724 395 A CA 0.694 52.732 52.037 0.001 0.000 1.105 395 A CB 0.348 19.348 19.000 0.001 0.000 1.101 395 A HN 0.304 8.454 8.150 0.001 0.000 0.495 396 V N -0.969 118.946 119.914 0.001 0.000 2.591 396 V HA -0.092 4.029 4.120 0.001 0.000 0.249 396 V C 0.317 176.413 176.094 0.002 0.000 1.053 396 V CA 1.154 63.455 62.300 0.001 0.000 1.068 396 V CB 0.264 32.088 31.823 0.002 0.000 0.689 396 V HN -0.083 8.108 8.190 0.001 0.000 0.462 397 D N -0.013 120.389 120.400 0.002 0.000 2.336 397 D HA 0.280 4.922 4.640 0.003 0.000 0.249 397 D C -0.555 175.747 176.300 0.002 0.000 1.213 397 D CA -2.046 51.956 54.000 0.003 0.000 0.870 397 D CB 1.228 42.030 40.800 0.003 0.000 1.076 397 D HN -0.376 7.995 8.370 0.002 0.000 0.483 398 P HA 0.146 4.567 4.420 0.002 0.000 0.239 398 P C -1.192 176.109 177.300 0.002 0.000 1.188 398 P CA 0.111 63.213 63.100 0.002 0.000 0.794 398 P CB 0.946 32.647 31.700 0.002 0.000 0.937 399 N N -3.814 114.888 118.700 0.003 0.000 3.449 399 N HA 0.076 4.817 4.740 0.002 0.000 0.312 399 N C -1.814 173.699 175.510 0.005 0.000 1.582 399 N CA -0.585 52.467 53.050 0.003 0.000 0.850 399 N CB 2.603 41.092 38.487 0.004 0.000 1.822 399 N HN -0.652 7.730 8.380 0.004 0.000 0.577 400 S N 1.571 117.274 115.700 0.006 0.000 2.415 400 S HA 0.165 4.640 4.470 0.009 0.000 0.313 400 S C -1.931 172.678 174.600 0.014 0.000 1.067 400 S CA -0.143 58.062 58.200 0.009 0.000 1.099 400 S CB 0.421 63.624 63.200 0.006 0.000 0.991 400 S HN 0.726 8.939 8.310 0.005 0.101 0.491 401 I N 7.687 128.267 120.570 0.016 0.000 2.336 401 I HA 0.078 4.261 4.170 0.021 0.000 0.292 401 I C -2.332 173.803 176.117 0.030 0.000 0.991 401 I CA -2.243 59.069 61.300 0.020 0.000 1.227 401 I CB 1.634 39.642 38.000 0.013 0.000 1.366 401 I HN 0.143 8.361 8.210 0.014 0.000 0.466 402 V N 8.200 128.140 119.914 0.043 0.000 2.914 402 V HA 0.329 4.598 4.120 0.055 -0.116 0.314 402 V C -1.718 174.394 176.094 0.031 0.000 1.084 402 V CA -2.042 60.297 62.300 0.066 0.000 0.963 402 V CB 3.858 35.765 31.823 0.140 0.000 1.025 402 V HN 0.376 8.592 8.190 0.042 0.000 0.432 403 E N 2.594 122.787 120.200 -0.012 0.000 2.279 403 E HA 0.475 4.888 4.350 -0.099 -0.122 0.252 403 E C -0.958 175.492 176.600 -0.250 0.000 0.894 403 E CA -1.375 54.966 56.400 -0.098 0.000 0.785 403 E CB 2.751 32.416 29.700 -0.060 0.000 1.237 403 E HN -0.037 8.332 8.360 0.014 0.000 0.418 404 C N 7.371 126.366 119.300 -0.509 0.000 2.663 404 C HA -0.020 3.893 4.460 -1.183 -0.163 0.398 404 C C -1.116 173.633 174.990 -0.400 0.000 1.356 404 C CA 0.030 58.513 59.018 -0.891 0.000 1.629 404 C CB 0.174 27.193 27.740 -1.202 0.000 2.402 404 C HN 1.103 8.989 8.230 -0.403 0.102 0.598 405 R N 7.775 128.124 120.500 -0.251 0.000 2.589 405 R HA 0.361 4.761 4.340 -0.127 -0.136 0.293 405 R C -0.427 175.830 176.300 -0.071 0.000 0.963 405 R CA -2.049 53.979 56.100 -0.119 0.000 0.905 405 R CB 2.244 32.508 30.300 -0.060 0.000 1.144 405 R HN 0.834 8.870 8.270 -0.235 0.093 0.459 406 V N -0.028 119.849 119.914 -0.062 0.000 3.336 406 V HA 0.164 4.269 4.120 -0.024 0.000 0.304 406 V C 0.434 176.530 176.094 0.002 0.000 1.073 406 V CA -1.330 60.952 62.300 -0.030 0.000 1.074 406 V CB 1.748 33.548 31.823 -0.037 0.000 1.161 406 V HN -0.442 7.706 8.190 -0.069 0.000 0.460 407 G N -1.306 107.510 108.800 0.027 0.000 2.440 407 G HA2 -0.314 3.659 3.960 0.021 0.000 0.218 407 G HA3 -0.314 3.677 3.960 0.051 0.000 0.218 407 G C 0.204 175.115 174.900 0.018 0.000 1.154 407 G CA 1.872 46.991 45.100 0.031 0.000 0.767 407 G HN 0.288 8.671 8.290 0.034 -0.073 0.552 408 D N 1.059 121.476 120.400 0.027 0.000 2.096 408 D HA -0.167 4.485 4.640 0.020 0.000 0.200 408 D C 0.220 176.521 176.300 0.002 0.000 0.980 408 D CA 2.067 56.079 54.000 0.020 0.000 0.860 408 D CB 0.448 41.266 40.800 0.031 0.000 1.005 408 D HN -0.160 8.234 8.370 0.040 0.000 0.449 409 G N -1.944 106.854 108.800 -0.003 0.000 3.937 409 G HA2 -0.043 3.904 3.960 -0.022 0.000 0.232 409 G HA3 -0.043 3.909 3.960 -0.013 0.000 0.232 409 G C -1.594 173.295 174.900 -0.017 0.000 3.605 409 G CA -0.169 44.922 45.100 -0.014 0.000 0.702 409 G HN 0.094 8.385 8.290 0.002 0.000 0.296 410 T N 2.066 116.607 114.554 -0.023 0.000 3.011 410 T HA 0.184 4.519 4.350 -0.026 0.000 0.303 410 T C -0.826 173.843 174.700 -0.053 0.000 0.997 410 T CA -0.454 61.629 62.100 -0.028 0.000 1.007 410 T CB 2.968 71.829 68.868 -0.012 0.000 1.017 410 T HN -0.558 7.667 8.240 -0.024 0.000 0.443 411 V N 7.585 127.463 119.914 -0.060 0.000 2.446 411 V HA 0.016 4.286 4.120 -0.120 -0.221 0.276 411 V C -0.167 175.872 176.094 -0.093 0.000 1.030 411 V CA 0.720 62.966 62.300 -0.091 0.000 1.033 411 V CB -0.251 31.524 31.823 -0.080 0.000 0.993 411 V HN 0.500 8.662 8.190 -0.046 0.000 0.477 412 L N 8.318 129.463 121.223 -0.131 0.000 2.416 412 L HA 0.133 4.421 4.340 -0.086 0.000 0.216 412 L C -0.947 175.856 176.870 -0.111 0.000 1.098 412 L CA 0.254 55.020 54.840 -0.123 0.000 0.840 412 L CB 1.620 43.572 42.059 -0.178 0.000 0.981 412 L HN 0.261 8.391 8.230 -0.167 0.000 0.462 413 G N -3.528 105.183 108.800 -0.148 0.000 2.753 413 G HA2 0.267 4.190 3.960 -0.061 0.000 0.282 413 G HA3 0.267 4.270 3.960 -0.103 -0.105 0.282 413 G C -3.023 171.812 174.900 -0.108 0.000 1.512 413 G CA 0.090 45.126 45.100 -0.108 0.000 1.076 413 G HN -0.838 7.332 8.290 -0.200 0.000 0.545 414 T N 4.964 119.487 114.554 -0.051 0.000 2.786 414 T HA 0.625 5.089 4.350 -0.045 -0.140 0.283 414 T C -0.759 173.941 174.700 0.000 0.000 0.992 414 T CA -1.302 60.778 62.100 -0.032 0.000 0.954 414 T CB 2.109 70.959 68.868 -0.030 0.000 0.934 414 T HN -0.140 8.078 8.240 -0.036 0.000 0.440 415 G N 5.223 114.035 108.800 0.019 0.000 2.742 415 G HA2 0.273 4.243 3.960 0.018 0.000 0.296 415 G HA3 0.273 4.213 3.960 0.037 0.042 0.296 415 G C -2.950 171.969 174.900 0.031 0.000 1.436 415 G CA -0.649 44.468 45.100 0.028 0.000 0.928 415 G HN 0.158 8.463 8.290 0.024 0.000 0.520 416 V N 0.911 120.838 119.914 0.021 0.000 3.513 416 V HA 0.730 4.984 4.120 0.021 -0.121 0.297 416 V C -0.111 175.992 176.094 0.016 0.000 1.058 416 V CA -1.614 60.697 62.300 0.018 0.000 1.003 416 V CB 2.751 34.581 31.823 0.011 0.000 1.236 416 V HN 0.262 8.462 8.190 0.017 0.000 0.436 417 G N -0.903 107.904 108.800 0.011 0.000 2.430 417 G HA2 0.205 4.167 3.960 0.005 0.000 0.300 417 G HA3 0.205 4.282 3.960 0.005 -0.114 0.300 417 G C -2.088 172.814 174.900 0.002 0.000 1.330 417 G CA 0.586 45.689 45.100 0.006 0.000 0.813 417 G HN -0.303 7.925 8.290 0.011 0.068 0.487 418 R N -2.583 117.916 120.500 -0.001 0.000 2.127 418 R HA -0.083 4.257 4.340 -0.001 0.000 0.217 418 R C -1.016 175.282 176.300 -0.004 0.000 1.074 418 R CA 2.460 58.558 56.100 -0.003 0.000 0.991 418 R CB 0.545 30.842 30.300 -0.005 0.000 0.895 418 R HN 0.404 8.672 8.270 -0.003 0.000 0.450 419 N N -6.265 112.431 118.700 -0.007 0.000 3.204 419 N HA 0.203 4.939 4.740 -0.006 0.000 0.285 419 N C 0.062 175.565 175.510 -0.012 0.000 1.536 419 N CA -1.398 51.646 53.050 -0.009 0.000 0.832 419 N CB 2.677 41.156 38.487 -0.014 0.000 1.645 419 N HN -0.659 7.717 8.380 -0.008 0.000 0.586 420 I N 1.442 122.001 120.570 -0.017 0.000 2.454 420 I HA -0.459 3.703 4.170 -0.013 0.000 0.254 420 I C 1.289 177.378 176.117 -0.047 0.000 1.156 420 I CA 3.788 65.073 61.300 -0.025 0.000 1.433 420 I CB -0.114 37.868 38.000 -0.030 0.000 1.082 420 I HN 0.356 8.556 8.210 -0.016 0.000 0.432 421 K N 0.635 121.007 120.400 -0.046 0.000 2.007 421 K HA -0.222 4.159 4.320 -0.081 -0.110 0.206 421 K C 1.761 178.330 176.600 -0.052 0.000 1.047 421 K CA 3.088 59.340 56.287 -0.058 0.000 0.937 421 K CB -0.473 31.999 32.500 -0.047 0.000 0.718 421 K HN -0.176 8.027 8.250 -0.036 0.026 0.438 422 I N -0.726 119.825 120.570 -0.032 0.000 2.133 422 I HA -0.406 3.749 4.170 -0.025 0.000 0.238 422 I C 1.715 177.824 176.117 -0.013 0.000 1.074 422 I CA 2.825 64.113 61.300 -0.021 0.000 1.342 422 I CB -0.454 37.539 38.000 -0.012 0.000 1.053 422 I HN -0.407 7.787 8.210 -0.027 0.000 0.404 423 A N -1.164 121.654 122.820 -0.003 0.000 1.927 423 A HA -0.239 4.249 4.320 0.022 -0.155 0.220 423 A C 2.332 179.937 177.584 0.035 0.000 1.185 423 A CA 3.083 55.131 52.037 0.018 0.000 0.639 423 A CB -1.070 17.944 19.000 0.024 0.000 0.820 423 A HN 0.244 8.390 8.150 -0.006 0.000 0.451 424 G N -2.836 105.957 108.800 -0.012 0.000 2.418 424 G HA2 -0.289 3.679 3.960 0.014 0.000 0.217 424 G HA3 -0.289 3.770 3.960 -0.193 -0.215 0.217 424 G C 1.139 175.986 174.900 -0.088 0.000 1.158 424 G CA 1.942 46.991 45.100 -0.085 0.000 0.771 424 G HN -0.358 7.902 8.290 -0.031 0.011 0.545 425 I N 1.597 122.128 120.570 -0.065 0.000 2.439 425 I HA -0.448 3.681 4.170 -0.068 0.000 0.251 425 I C 1.870 177.993 176.117 0.009 0.000 1.139 425 I CA 2.994 64.268 61.300 -0.042 0.000 1.438 425 I CB -0.220 37.756 38.000 -0.040 0.000 1.085 425 I HN -0.681 7.401 8.210 -0.060 0.092 0.427 426 R N -0.069 120.445 120.500 0.024 0.000 2.073 426 R HA -0.246 4.109 4.340 0.025 0.000 0.229 426 R C 2.440 178.779 176.300 0.065 0.000 1.120 426 R CA 3.491 59.613 56.100 0.036 0.000 0.967 426 R CB -0.015 30.301 30.300 0.027 0.000 0.862 426 R HN 0.189 8.356 8.270 0.015 0.112 0.436 427 A N -0.884 122.006 122.820 0.118 0.000 1.858 427 A HA -0.281 4.055 4.320 0.075 0.029 0.216 427 A C 1.701 179.389 177.584 0.174 0.000 1.190 427 A CA 3.134 55.263 52.037 0.154 0.000 0.617 427 A CB -0.701 18.456 19.000 0.261 0.000 0.827 427 A HN 0.298 8.521 8.150 0.121 0.000 0.443 428 A N -2.182 120.809 122.820 0.285 0.000 1.902 428 A HA -0.241 4.251 4.320 0.286 0.000 0.217 428 A C 2.242 179.884 177.584 0.096 0.000 1.181 428 A CA 2.794 54.970 52.037 0.232 0.000 0.623 428 A CB -0.661 18.436 19.000 0.162 0.000 0.818 428 A HN -0.319 8.012 8.150 0.302 0.000 0.443 429 E N -1.581 118.658 120.200 0.065 0.000 2.110 429 E HA -0.414 3.956 4.350 0.032 0.000 0.193 429 E C 2.580 179.199 176.600 0.031 0.000 0.988 429 E CA 3.011 59.433 56.400 0.037 0.000 0.804 429 E CB -0.199 29.517 29.700 0.025 0.000 0.745 429 E HN -0.275 8.044 8.360 0.069 0.082 0.458 430 N N -0.664 118.056 118.700 0.033 0.000 2.244 430 N HA -0.232 4.518 4.740 0.017 0.000 0.183 430 N C 1.745 177.261 175.510 0.010 0.000 1.016 430 N CA 3.138 56.199 53.050 0.019 0.000 0.866 430 N CB -0.259 38.236 38.487 0.014 0.000 0.980 430 N HN -0.101 8.196 8.380 0.046 0.111 0.430 431 A N -0.879 121.947 122.820 0.009 0.000 1.970 431 A HA 0.029 4.461 4.320 -0.023 -0.126 0.216 431 A C 1.245 178.829 177.584 0.001 0.000 1.170 431 A CA 1.966 53.996 52.037 -0.012 0.000 0.645 431 A CB -0.211 18.770 19.000 -0.032 0.000 0.816 431 A HN -0.678 7.355 8.150 0.027 0.133 0.447 432 L N -3.027 118.206 121.223 0.017 0.000 2.217 432 L HA -0.268 4.084 4.340 0.021 0.000 0.211 432 L C 1.571 178.455 176.870 0.024 0.000 1.107 432 L CA 2.237 57.090 54.840 0.022 0.000 0.783 432 L CB -0.121 41.954 42.059 0.026 0.000 0.919 432 L HN -0.433 7.712 8.230 0.025 0.100 0.442 433 R N -1.569 118.944 120.500 0.022 0.000 2.091 433 R HA -0.317 4.036 4.340 0.022 0.000 0.238 433 R C 0.141 176.457 176.300 0.027 0.000 1.136 433 R CA 2.667 58.781 56.100 0.022 0.000 0.959 433 R CB 0.062 30.373 30.300 0.018 0.000 0.856 433 R HN -0.819 7.340 8.270 0.020 0.123 0.437 434 D N 0.125 120.542 120.400 0.029 0.000 2.479 434 D HA -0.066 4.597 4.640 0.040 0.000 0.253 434 D C 0.233 176.567 176.300 0.056 0.000 1.278 434 D CA 0.836 54.861 54.000 0.042 0.000 1.145 434 D CB -1.252 39.573 40.800 0.042 0.000 1.118 434 D HN -0.377 7.998 8.370 0.022 0.008 0.513 435 K N 2.262 122.692 120.400 0.050 0.000 2.152 435 K HA -0.438 3.915 4.320 0.054 0.000 0.206 435 K C 1.635 178.278 176.600 0.071 0.000 1.048 435 K CA 3.993 60.312 56.287 0.053 0.000 0.933 435 K CB 0.030 32.552 32.500 0.038 0.000 0.721 435 K HN -0.039 8.215 8.250 0.041 0.020 0.447 436 K N -0.966 119.481 120.400 0.079 0.000 2.031 436 K HA -0.209 4.157 4.320 0.076 0.000 0.205 436 K C 2.376 179.084 176.600 0.180 0.000 1.049 436 K CA 2.866 59.215 56.287 0.102 0.000 0.939 436 K CB -0.753 31.803 32.500 0.094 0.000 0.717 436 K HN -0.050 8.219 8.250 0.068 0.022 0.438 437 M N -0.231 119.477 119.600 0.180 0.000 2.296 437 M HA -0.144 4.537 4.480 0.336 0.000 0.265 437 M C 1.293 177.767 176.300 0.290 0.000 1.064 437 M CA 2.920 58.368 55.300 0.248 0.000 1.109 437 M CB -0.239 32.452 32.600 0.152 0.000 1.396 437 M HN -0.308 8.060 8.290 0.130 0.000 0.430 438 L N -1.574 119.759 121.223 0.183 0.000 2.179 438 L HA -0.204 4.235 4.340 0.165 0.000 0.208 438 L C 1.759 178.749 176.870 0.200 0.000 1.096 438 L CA 2.703 57.642 54.840 0.164 0.000 0.779 438 L CB -1.106 41.008 42.059 0.091 0.000 0.922 438 L HN 0.509 8.611 8.230 0.138 0.211 0.443 439 D N 0.448 120.950 120.400 0.170 0.000 2.149 439 D HA -0.253 4.447 4.640 0.100 0.000 0.201 439 D C 2.482 178.877 176.300 0.158 0.000 0.972 439 D CA 4.364 58.435 54.000 0.119 0.000 0.835 439 D CB -0.084 40.743 40.800 0.046 0.000 0.966 439 D HN -0.326 8.040 8.370 0.156 0.098 0.476 440 F N -0.437 119.575 119.950 0.103 0.000 2.134 440 F HA -0.319 4.215 4.527 0.012 0.000 0.299 440 F C 1.201 177.019 175.800 0.030 0.000 1.097 440 F CA 3.580 61.610 58.000 0.049 0.000 1.264 440 F CB 0.162 39.186 39.000 0.041 0.000 1.001 440 F HN -0.526 7.988 8.300 0.358 0.000 0.479 441 Y N -2.371 118.122 120.300 0.321 0.000 2.269 441 Y HA -0.388 4.374 4.550 0.352 0.000 0.294 441 Y C 1.185 177.214 175.900 0.216 0.000 1.120 441 Y CA 3.909 62.172 58.100 0.272 0.000 1.159 441 Y CB 0.128 38.690 38.460 0.169 0.000 1.024 441 Y HN -0.668 7.973 8.280 0.603 0.000 0.532 442 A N -0.235 122.767 122.820 0.303 0.000 2.024 442 A HA -0.133 4.504 4.320 0.181 -0.208 0.220 442 A C 2.087 179.752 177.584 0.135 0.000 1.164 442 A CA 2.655 54.802 52.037 0.184 0.000 0.643 442 A CB -0.716 18.361 19.000 0.128 0.000 0.806 442 A HN 0.612 8.835 8.150 0.318 0.118 0.451 443 K N -3.743 116.731 120.400 0.124 0.000 2.444 443 K HA -0.100 4.246 4.320 0.044 0.000 0.193 443 K C 0.983 177.617 176.600 0.056 0.000 1.024 443 K CA 1.466 57.789 56.287 0.062 0.000 1.077 443 K CB 0.009 32.516 32.500 0.011 0.000 0.833 443 K HN -0.390 7.925 8.250 0.160 0.031 0.517 444 Q N -2.127 117.731 119.800 0.098 0.000 2.548 444 Q HA 0.098 4.413 4.340 -0.041 0.000 0.230 444 Q C 1.635 177.664 176.000 0.049 0.000 0.899 444 Q CA 1.543 57.352 55.803 0.010 0.000 0.936 444 Q CB 1.572 30.265 28.738 -0.075 0.000 1.114 444 Q HN 0.089 8.233 8.270 0.171 0.228 0.606 445 R N 0.469 121.140 120.500 0.285 0.000 2.066 445 R HA -0.293 4.291 4.340 0.406 0.000 0.232 445 R C 1.899 178.284 176.300 0.142 0.000 1.131 445 R CA 3.401 59.705 56.100 0.339 0.000 0.955 445 R CB 0.225 30.738 30.300 0.355 0.000 0.851 445 R HN 0.890 9.248 8.270 0.356 0.125 0.432 446 A N -2.353 120.533 122.820 0.111 0.000 2.016 446 A HA -0.180 4.175 4.320 0.057 0.000 0.217 446 A C 1.216 178.823 177.584 0.039 0.000 1.162 446 A CA 2.600 54.675 52.037 0.064 0.000 0.662 446 A CB -0.665 18.370 19.000 0.059 0.000 0.812 446 A HN -0.549 7.682 8.150 0.136 0.000 0.450 447 A N -3.492 119.347 122.820 0.032 0.000 2.081 447 A HA -0.071 4.253 4.320 0.006 0.000 0.214 447 A C 0.950 178.527 177.584 -0.012 0.000 1.158 447 A CA 1.364 53.404 52.037 0.005 0.000 0.724 447 A CB -0.400 18.598 19.000 -0.004 0.000 0.826 447 A HN -0.007 8.053 8.150 0.048 0.119 0.463 448 A N -1.489 121.320 122.820 -0.018 0.000 1.929 448 A HA -0.152 4.134 4.320 -0.057 0.000 0.216 448 A C 1.173 178.750 177.584 -0.013 0.000 1.176 448 A CA 2.316 54.328 52.037 -0.042 0.000 0.628 448 A CB -0.013 18.935 19.000 -0.087 0.000 0.816 448 A HN 0.054 8.008 8.150 0.000 0.196 0.444 449 L N -3.846 117.382 121.223 0.009 0.000 2.185 449 L HA 0.121 4.467 4.340 0.009 0.000 0.198 449 L C 0.813 177.689 176.870 0.010 0.000 1.079 449 L CA 1.161 56.009 54.840 0.013 0.000 0.780 449 L CB 0.985 43.058 42.059 0.023 0.000 0.955 449 L HN -0.453 7.790 8.230 0.021 0.000 0.462 450 G N 0.000 108.808 108.800 0.014 0.000 5.446 450 G HA2 0.000 nan 3.960 nan 0.000 0.244 450 G HA3 0.000 3.967 3.960 0.011 0.000 0.244 450 G CA 0.000 45.107 45.100 0.011 0.000 0.502 450 G HN 0.000 8.302 8.290 0.020 0.000 0.925