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 1t4l_1_B DATA FIRST_RESID 364 DATA SEQUENCE GSLDMNAKRQ LYSLIGYASL RLHYVTVKKP TAVDPNSIVE CRVGDGTVLG DATA SEQUENCE TGVGRNIKIA GIRAAENALR DKKMLDFYAK QRAAIPRSES 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 364 G HA2 0.000 nan 3.960 nan 0.000 0.244 364 G HA3 0.000 3.966 3.960 0.009 0.000 0.244 364 G C 0.000 174.903 174.900 0.004 0.000 0.946 364 G CA 0.000 45.104 45.100 0.007 0.000 0.502 365 S N 2.116 117.819 115.700 0.005 0.000 3.491 365 S HA -0.431 4.160 4.470 0.003 -0.119 0.371 365 S C -1.285 173.313 174.600 -0.002 0.000 0.980 365 S CA 0.619 58.820 58.200 0.002 0.000 1.204 365 S CB -0.465 62.735 63.200 0.001 0.000 0.915 365 S HN 0.105 8.422 8.310 0.007 -0.003 0.482 366 L N 1.232 122.454 121.223 -0.003 0.000 2.372 366 L HA 0.266 4.600 4.340 -0.010 0.000 0.274 366 L C -0.860 176.003 176.870 -0.012 0.000 0.988 366 L CA -1.262 53.573 54.840 -0.007 0.000 0.833 366 L CB 2.612 44.669 42.059 -0.004 0.000 1.236 366 L HN -0.547 7.857 8.230 0.001 -0.174 0.410 367 D N 7.005 127.392 120.400 -0.022 0.000 2.088 367 D HA -0.358 4.260 4.640 -0.037 0.000 0.191 367 D C 1.495 177.775 176.300 -0.033 0.000 0.992 367 D CA 3.179 57.158 54.000 -0.035 0.000 0.831 367 D CB -0.470 40.302 40.800 -0.047 0.000 0.973 367 D HN 0.552 8.909 8.370 -0.021 0.000 0.447 368 M N 1.511 121.094 119.600 -0.029 0.000 2.190 368 M HA -0.473 3.988 4.480 -0.031 0.000 0.252 368 M C 1.281 177.573 176.300 -0.014 0.000 1.076 368 M CA 3.913 59.199 55.300 -0.024 0.000 1.079 368 M CB -0.677 31.913 32.600 -0.016 0.000 1.303 368 M HN -0.027 8.247 8.290 -0.028 0.000 0.412 369 N N -0.840 117.856 118.700 -0.007 0.000 2.069 369 N HA -0.321 4.422 4.740 0.006 0.000 0.191 369 N C 1.521 177.034 175.510 0.006 0.000 1.031 369 N CA 3.157 56.208 53.050 0.003 0.000 0.852 369 N CB -0.911 37.580 38.487 0.006 0.000 1.018 369 N HN -0.047 8.330 8.380 -0.008 -0.002 0.423 370 A N 0.574 123.394 122.820 -0.001 0.000 1.836 370 A HA -0.368 3.965 4.320 0.022 0.000 0.215 370 A C 1.795 179.378 177.584 -0.002 0.000 1.214 370 A CA 3.121 55.161 52.037 0.004 0.000 0.636 370 A CB -0.792 18.203 19.000 -0.009 0.000 0.847 370 A HN -0.403 7.669 8.150 -0.007 0.074 0.451 371 K N -1.326 119.050 120.400 -0.041 0.000 2.137 371 K HA -0.487 3.773 4.320 -0.101 0.000 0.216 371 K C 2.428 179.020 176.600 -0.014 0.000 1.052 371 K CA 3.411 59.657 56.287 -0.068 0.000 0.939 371 K CB -0.462 31.978 32.500 -0.100 0.000 0.724 371 K HN -0.451 7.766 8.250 -0.056 0.000 0.465 372 R N -2.007 118.495 120.500 0.004 0.000 2.075 372 R HA -0.279 4.085 4.340 0.040 0.000 0.230 372 R C 2.404 178.737 176.300 0.056 0.000 1.140 372 R CA 2.365 58.484 56.100 0.031 0.000 0.928 372 R CB -0.626 29.687 30.300 0.021 0.000 0.834 372 R HN -0.531 7.723 8.270 -0.007 0.012 0.429 373 Q N -1.259 118.569 119.800 0.047 0.000 2.242 373 Q HA -0.343 4.027 4.340 0.050 0.000 0.211 373 Q C 2.548 178.592 176.000 0.074 0.000 0.992 373 Q CA 2.834 58.670 55.803 0.055 0.000 0.889 373 Q CB -0.615 28.153 28.738 0.050 0.000 0.913 373 Q HN -0.206 8.085 8.270 0.034 0.000 0.422 374 L N -2.043 119.242 121.223 0.102 0.000 1.925 374 L HA -0.393 4.022 4.340 0.124 0.000 0.214 374 L C 1.727 178.751 176.870 0.257 0.000 1.091 374 L CA 3.281 58.227 54.840 0.176 0.000 0.768 374 L CB -0.382 41.802 42.059 0.208 0.000 0.887 374 L HN -0.157 7.997 8.230 0.080 0.124 0.433 375 Y N -4.355 115.932 120.300 -0.022 0.000 2.547 375 Y HA 0.015 4.541 4.550 -0.041 0.000 0.325 375 Y C 0.926 176.821 175.900 -0.009 0.000 1.165 375 Y CA 0.098 58.184 58.100 -0.024 0.000 1.300 375 Y CB -1.376 37.071 38.460 -0.021 0.000 1.126 375 Y HN -0.419 8.074 8.280 0.355 0.000 0.513 376 S N -2.527 113.246 115.700 0.122 0.000 2.784 376 S HA 0.035 4.546 4.470 0.069 0.000 0.266 376 S C -0.333 174.298 174.600 0.052 0.000 1.079 376 S CA 0.665 58.910 58.200 0.074 0.000 0.989 376 S CB 1.398 64.636 63.200 0.065 0.000 0.926 376 S HN 0.254 8.515 8.310 0.122 0.123 0.497 377 L N 0.031 121.285 121.223 0.051 0.000 2.537 377 L HA 0.238 4.604 4.340 0.043 0.000 0.224 377 L C -0.072 176.823 176.870 0.042 0.000 1.065 377 L CA 1.364 56.231 54.840 0.045 0.000 0.860 377 L CB 2.058 44.146 42.059 0.048 0.000 1.086 377 L HN -0.495 7.668 8.230 0.062 0.105 0.482 378 I N -5.997 114.583 120.570 0.016 0.000 3.669 378 I HA 0.126 4.326 4.170 0.050 0.000 0.255 378 I C 0.165 176.218 176.117 -0.107 0.000 1.144 378 I CA -0.313 60.973 61.300 -0.022 0.000 1.447 378 I CB 1.291 39.226 38.000 -0.109 0.000 1.622 378 I HN -0.627 7.594 8.210 0.018 0.000 0.435 379 G N 1.181 109.850 108.800 -0.219 0.000 2.349 379 G HA2 -0.326 3.239 3.960 -0.658 0.000 0.279 379 G HA3 -0.326 3.285 3.960 -0.629 -0.028 0.279 379 G C -1.591 173.070 174.900 -0.398 0.000 0.739 379 G CA 1.310 46.111 45.100 -0.499 0.000 1.132 379 G HN 0.051 8.175 8.290 -0.120 0.094 0.306 380 Y N -0.456 119.676 120.300 -0.279 0.000 2.675 380 Y HA 0.232 4.679 4.550 -0.171 0.000 0.328 380 Y C -1.611 174.180 175.900 -0.181 0.000 1.092 380 Y CA -3.661 54.326 58.100 -0.188 0.000 1.190 380 Y CB 0.661 39.051 38.460 -0.117 0.000 1.350 380 Y HN -0.614 7.041 8.280 -1.040 0.000 0.525 381 A N -0.783 122.176 122.820 0.232 0.000 2.484 381 A HA -0.035 4.295 4.320 0.017 0.000 0.268 381 A C 0.039 177.760 177.584 0.228 0.000 1.114 381 A CA 0.983 53.097 52.037 0.129 0.000 0.780 381 A CB -1.094 17.954 19.000 0.079 0.000 1.061 381 A HN -0.001 8.291 8.150 0.238 0.000 0.505 382 S N 3.342 119.088 115.700 0.076 0.000 3.990 382 S HA -0.199 4.292 4.470 0.035 0.000 0.346 382 S C -0.273 174.370 174.600 0.072 0.000 1.030 382 S CA 0.129 58.383 58.200 0.089 0.000 1.011 382 S CB -0.440 62.840 63.200 0.133 0.000 0.863 382 S HN 0.352 8.659 8.310 -0.005 0.000 0.485 383 L N -1.251 119.828 121.223 -0.239 0.000 2.286 383 L HA 0.140 4.199 4.340 -0.467 0.000 0.203 383 L C -0.643 176.100 176.870 -0.212 0.000 1.068 383 L CA 0.927 55.454 54.840 -0.521 0.000 0.811 383 L CB 0.257 41.689 42.059 -1.046 0.000 0.989 383 L HN -0.243 7.834 8.230 -0.255 0.000 0.467 384 R N -4.889 115.535 120.500 -0.127 0.000 3.653 384 R HA -0.275 4.086 4.340 0.035 0.000 0.485 384 R C -1.338 174.994 176.300 0.053 0.000 0.840 384 R CA 0.257 56.360 56.100 0.006 0.000 1.409 384 R CB -1.951 28.378 30.300 0.048 0.000 2.089 384 R HN -0.043 8.132 8.270 -0.158 0.000 0.482 385 L N -0.485 120.697 121.223 -0.069 0.000 2.720 385 L HA -0.304 4.065 4.340 -0.141 -0.114 0.289 385 L C -1.123 175.837 176.870 0.150 0.000 1.232 385 L CA 1.461 56.276 54.840 -0.042 0.000 0.915 385 L CB -0.161 41.867 42.059 -0.052 0.000 1.184 385 L HN -0.266 7.750 8.230 -0.200 0.094 0.491 386 H N 2.029 121.112 119.070 0.021 0.000 3.094 386 H HA 0.193 4.891 4.556 0.237 0.000 0.346 386 H C -2.747 172.590 175.328 0.014 0.000 1.238 386 H CA -1.630 54.480 56.048 0.103 0.000 1.209 386 H CB 2.467 32.270 29.762 0.068 0.000 1.911 386 H HN 0.576 8.676 8.280 -0.300 0.000 0.540 387 Y N 0.843 121.233 120.300 0.150 0.000 2.387 387 Y HA 0.810 5.561 4.550 -0.001 -0.202 0.336 387 Y C 0.415 176.429 175.900 0.189 0.000 1.067 387 Y CA -1.506 56.646 58.100 0.087 0.000 1.114 387 Y CB 2.140 40.619 38.460 0.032 0.000 1.208 387 Y HN 0.132 8.772 8.280 0.600 0.000 0.458 388 V N 1.646 121.709 119.914 0.249 0.000 2.444 388 V HA 0.341 4.576 4.120 0.191 0.000 0.294 388 V C -0.683 175.486 176.094 0.125 0.000 1.022 388 V CA -1.743 60.671 62.300 0.190 0.000 0.850 388 V CB 1.843 33.773 31.823 0.178 0.000 0.992 388 V HN 0.640 8.919 8.190 0.148 0.000 0.426 389 T N 7.804 122.416 114.554 0.098 0.000 2.851 389 T HA 0.069 4.464 4.350 0.074 0.000 0.298 389 T C -0.312 174.418 174.700 0.050 0.000 0.977 389 T CA 0.782 62.922 62.100 0.068 0.000 1.126 389 T CB 0.167 69.063 68.868 0.048 0.000 0.916 389 T HN 0.295 8.592 8.240 0.095 0.000 0.529 390 V N 3.909 123.848 119.914 0.043 0.000 2.888 390 V HA 0.426 4.564 4.120 0.029 0.000 0.309 390 V C -1.866 174.243 176.094 0.025 0.000 1.114 390 V CA -2.168 60.151 62.300 0.032 0.000 0.940 390 V CB 2.891 34.733 31.823 0.032 0.000 1.021 390 V HN 0.300 8.517 8.190 0.045 0.000 0.426 391 K N 1.936 122.348 120.400 0.019 0.000 3.131 391 K HA -0.279 4.049 4.320 0.013 0.000 0.259 391 K C -1.474 175.133 176.600 0.013 0.000 1.223 391 K CA 0.347 56.643 56.287 0.015 0.000 0.773 391 K CB -0.920 31.589 32.500 0.015 0.000 1.452 391 K HN 0.269 8.530 8.250 0.019 0.000 0.503 392 K N 1.010 121.417 120.400 0.012 0.000 2.362 392 K HA -0.122 4.204 4.320 0.010 0.000 0.261 392 K C -1.177 175.428 176.600 0.008 0.000 1.195 392 K CA 0.001 56.293 56.287 0.010 0.000 1.233 392 K CB -1.287 31.218 32.500 0.008 0.000 0.795 392 K HN -0.011 8.247 8.250 0.013 0.000 0.498 393 P HA -0.191 4.324 4.420 0.006 -0.092 0.269 393 P C -0.948 176.355 177.300 0.004 0.000 1.200 393 P CA 0.187 63.290 63.100 0.005 0.000 0.779 393 P CB 0.711 32.413 31.700 0.004 0.000 0.841 394 T N -4.142 110.414 114.554 0.003 0.000 2.916 394 T HA 0.099 4.451 4.350 0.003 0.000 0.292 394 T C -0.452 174.249 174.700 0.002 0.000 1.055 394 T CA -2.471 59.630 62.100 0.003 0.000 1.009 394 T CB 2.888 71.758 68.868 0.003 0.000 1.118 394 T HN -0.405 7.837 8.240 0.004 0.000 0.497 395 A N 2.578 125.398 122.820 0.001 0.000 2.302 395 A HA 0.147 4.467 4.320 0.000 0.000 0.219 395 A C -0.242 177.343 177.584 0.001 0.000 1.243 395 A CA 0.617 52.655 52.037 0.001 0.000 0.856 395 A CB -0.755 18.245 19.000 0.000 0.000 0.893 395 A HN 0.477 8.628 8.150 0.001 0.000 0.491 396 V N -9.125 110.790 119.914 0.001 0.000 3.329 396 V HA 0.418 4.539 4.120 0.001 0.000 0.317 396 V C -1.369 174.726 176.094 0.002 0.000 1.495 396 V CA -0.629 61.672 62.300 0.001 0.000 1.105 396 V CB 1.797 33.621 31.823 0.001 0.000 0.985 396 V HN -0.674 7.399 8.190 0.002 0.118 0.475 397 D N 0.189 120.590 120.400 0.002 0.000 3.706 397 D HA 0.202 4.843 4.640 0.002 0.000 0.189 397 D C -2.083 174.219 176.300 0.003 0.000 1.335 397 D CA -0.148 53.854 54.000 0.002 0.000 1.472 397 D CB 0.680 41.482 40.800 0.003 0.000 1.083 397 D HN -0.614 7.598 8.370 0.002 0.159 0.828 398 P HA -0.216 4.381 4.420 0.002 -0.176 0.218 398 P C -0.880 176.422 177.300 0.003 0.000 1.150 398 P CA 1.015 64.116 63.100 0.002 0.000 0.841 398 P CB 0.376 32.076 31.700 0.001 0.000 0.784 399 N N -3.576 115.126 118.700 0.004 0.000 2.036 399 N HA -0.370 4.530 4.740 0.005 -0.158 0.288 399 N C -0.579 174.936 175.510 0.007 0.000 1.293 399 N CA 1.181 54.234 53.050 0.005 0.000 0.808 399 N CB 0.195 38.685 38.487 0.005 0.000 1.040 399 N HN 0.015 8.362 8.380 0.003 0.035 0.489 400 S N 1.768 117.473 115.700 0.009 0.000 2.661 400 S HA 0.476 4.954 4.470 0.013 0.000 0.285 400 S C -2.466 172.145 174.600 0.017 0.000 1.138 400 S CA -1.375 56.833 58.200 0.013 0.000 0.855 400 S CB 3.093 66.300 63.200 0.013 0.000 1.136 400 S HN -0.075 8.240 8.310 0.008 0.000 0.484 401 I N 0.035 120.618 120.570 0.023 0.000 2.957 401 I HA 0.764 5.108 4.170 0.029 -0.157 0.310 401 I C -2.334 173.809 176.117 0.043 0.000 1.063 401 I CA -2.756 58.562 61.300 0.030 0.000 1.033 401 I CB 4.258 42.273 38.000 0.025 0.000 1.230 401 I HN -0.098 8.126 8.210 0.022 0.000 0.447 402 V N 2.328 122.277 119.914 0.059 0.000 2.735 402 V HA 0.486 4.661 4.120 0.091 0.000 0.310 402 V C -1.707 174.440 176.094 0.089 0.000 1.061 402 V CA -3.119 59.238 62.300 0.095 0.000 0.913 402 V CB 2.217 34.122 31.823 0.137 0.000 1.005 402 V HN 0.667 8.783 8.190 0.054 0.107 0.428 403 E N 3.371 123.618 120.200 0.079 0.000 2.158 403 E HA 0.360 4.703 4.350 -0.012 0.000 0.271 403 E C -1.544 174.975 176.600 -0.135 0.000 0.911 403 E CA -1.115 55.282 56.400 -0.006 0.000 0.767 403 E CB 2.874 32.568 29.700 -0.010 0.000 1.120 403 E HN 0.185 8.609 8.360 0.107 0.000 0.405 404 C N 7.211 126.349 119.300 -0.270 0.000 2.239 404 C HA 0.223 3.895 4.460 -1.314 0.000 0.323 404 C C -1.885 172.803 174.990 -0.504 0.000 1.205 404 C CA -0.907 57.679 59.018 -0.720 0.000 1.584 404 C CB 0.922 28.314 27.740 -0.580 0.000 2.201 404 C HN 0.278 8.416 8.230 -0.153 0.000 0.475 405 R N 6.116 126.267 120.500 -0.581 0.000 2.929 405 R HA 1.031 5.290 4.340 -0.283 -0.088 0.259 405 R C -2.254 173.756 176.300 -0.483 0.000 1.141 405 R CA -1.882 53.971 56.100 -0.410 0.000 0.991 405 R CB 3.166 33.284 30.300 -0.305 0.000 1.287 405 R HN 0.305 8.123 8.270 -0.753 0.000 0.450 406 V N -5.940 113.791 119.914 -0.306 0.000 2.925 406 V HA 0.551 4.511 4.120 -0.266 0.000 0.311 406 V C 0.804 176.866 176.094 -0.055 0.000 1.104 406 V CA -3.037 59.144 62.300 -0.199 0.000 0.954 406 V CB 2.623 34.391 31.823 -0.091 0.000 1.022 406 V HN 0.131 8.106 8.190 -0.199 0.096 0.427 407 G N 3.496 112.347 108.800 0.084 0.000 2.626 407 G HA2 -0.447 3.662 3.960 0.248 0.000 0.224 407 G HA3 -0.447 3.596 3.960 0.138 0.000 0.224 407 G C 0.098 175.055 174.900 0.095 0.000 1.095 407 G CA 2.682 47.873 45.100 0.152 0.000 0.738 407 G HN 0.729 9.085 8.290 0.110 0.000 0.600 408 D N 0.560 121.008 120.400 0.079 0.000 2.378 408 D HA -0.081 4.606 4.640 0.080 0.000 0.227 408 D C 1.027 177.365 176.300 0.064 0.000 1.012 408 D CA 0.446 54.497 54.000 0.084 0.000 0.905 408 D CB -0.145 40.729 40.800 0.123 0.000 0.895 408 D HN -0.174 8.189 8.370 0.072 0.050 0.532 409 G N 0.004 108.832 108.800 0.046 0.000 2.171 409 G HA2 -0.410 3.562 3.960 0.020 0.000 0.238 409 G HA3 -0.410 3.569 3.960 0.032 0.000 0.238 409 G C -0.840 174.066 174.900 0.010 0.000 1.039 409 G CA 0.346 45.461 45.100 0.026 0.000 0.759 409 G HN 0.494 8.592 8.290 0.043 0.218 0.501 410 T N 3.039 117.597 114.554 0.008 0.000 2.791 410 T HA 0.219 4.574 4.350 0.008 0.000 0.288 410 T C -1.419 173.260 174.700 -0.035 0.000 0.999 410 T CA -0.483 61.629 62.100 0.019 0.000 0.952 410 T CB 1.557 70.494 68.868 0.116 0.000 0.938 410 T HN -0.574 7.667 8.240 0.002 0.000 0.444 411 V N 8.344 128.230 119.914 -0.047 0.000 2.368 411 V HA -0.056 4.044 4.120 -0.150 -0.070 0.266 411 V C -0.196 175.865 176.094 -0.054 0.000 1.045 411 V CA -0.384 61.865 62.300 -0.086 0.000 0.899 411 V CB -0.260 31.521 31.823 -0.071 0.000 1.006 411 V HN 0.480 8.652 8.190 -0.030 0.000 0.470 412 L N 6.016 127.191 121.223 -0.080 0.000 2.093 412 L HA -0.157 4.205 4.340 0.037 0.000 0.208 412 L C 0.008 176.866 176.870 -0.020 0.000 1.085 412 L CA 0.625 55.452 54.840 -0.023 0.000 0.755 412 L CB -0.683 41.350 42.059 -0.044 0.000 0.904 412 L HN 0.933 8.970 8.230 -0.156 0.100 0.435 413 G N -7.171 101.598 108.800 -0.052 0.000 2.450 413 G HA2 0.315 4.269 3.960 -0.010 0.000 0.273 413 G HA3 0.315 4.378 3.960 0.005 -0.100 0.273 413 G C -2.932 171.955 174.900 -0.020 0.000 1.221 413 G CA 0.561 45.650 45.100 -0.018 0.000 0.900 413 G HN -0.607 7.609 8.290 -0.106 0.011 0.483 414 T N -0.581 113.982 114.554 0.014 0.000 2.739 414 T HA 0.589 5.095 4.350 0.033 -0.137 0.303 414 T C -1.161 173.569 174.700 0.049 0.000 1.389 414 T CA -0.997 61.120 62.100 0.029 0.000 1.001 414 T CB 3.184 72.061 68.868 0.015 0.000 1.436 414 T HN 0.519 9.215 8.240 0.024 -0.442 0.500 415 G N -0.291 108.541 108.800 0.053 0.000 2.715 415 G HA2 0.208 4.190 3.960 0.036 0.000 0.297 415 G HA3 0.208 4.202 3.960 0.056 0.000 0.297 415 G C -3.171 171.751 174.900 0.037 0.000 1.386 415 G CA 0.485 45.613 45.100 0.046 0.000 1.157 415 G HN 0.036 8.357 8.290 0.052 0.000 0.585 416 V N 2.698 122.627 119.914 0.025 0.000 2.960 416 V HA 0.901 5.213 4.120 0.022 -0.178 0.315 416 V C -0.520 175.583 176.094 0.014 0.000 1.087 416 V CA -2.658 59.653 62.300 0.020 0.000 0.982 416 V CB 3.900 35.733 31.823 0.016 0.000 1.039 416 V HN 0.113 8.317 8.190 0.023 0.000 0.437 417 G N 3.607 112.413 108.800 0.011 0.000 2.623 417 G HA2 0.458 4.421 3.960 0.006 0.000 0.290 417 G HA3 0.458 4.421 3.960 0.005 0.000 0.290 417 G C -2.492 172.411 174.900 0.005 0.000 1.437 417 G CA 0.347 45.451 45.100 0.007 0.000 0.798 417 G HN 0.014 8.310 8.290 0.012 0.000 0.488 418 R N -1.940 118.561 120.500 0.003 0.000 2.093 418 R HA -0.169 4.173 4.340 0.003 0.000 0.224 418 R C -0.520 175.781 176.300 0.000 0.000 1.101 418 R CA 1.879 57.980 56.100 0.002 0.000 0.979 418 R CB 0.047 30.348 30.300 0.001 0.000 0.877 418 R HN 0.462 8.733 8.270 0.002 0.000 0.441 419 N N -2.854 115.845 118.700 -0.001 0.000 2.376 419 N HA 0.113 4.851 4.740 -0.003 0.000 0.249 419 N C 0.035 175.543 175.510 -0.004 0.000 1.140 419 N CA -1.348 51.700 53.050 -0.003 0.000 0.870 419 N CB -0.590 37.894 38.487 -0.005 0.000 1.124 419 N HN -0.127 8.252 8.380 -0.001 0.000 0.505 420 I N -3.861 116.708 120.570 -0.001 0.000 4.103 420 I HA -0.668 3.504 4.170 0.004 0.000 0.112 420 I C 0.496 176.609 176.117 -0.006 0.000 0.531 420 I CA 3.285 64.584 61.300 -0.001 0.000 1.135 420 I CB -1.649 36.350 38.000 -0.000 0.000 1.003 420 I HN -0.553 7.543 8.210 0.001 0.114 0.200 421 K N -0.341 120.052 120.400 -0.012 0.000 2.032 421 K HA -0.349 3.954 4.320 -0.028 0.000 0.218 421 K C 1.743 178.331 176.600 -0.019 0.000 1.054 421 K CA 3.549 59.824 56.287 -0.021 0.000 0.941 421 K CB -0.699 31.788 32.500 -0.022 0.000 0.720 421 K HN 0.303 8.445 8.250 -0.011 0.101 0.449 422 I N -3.464 117.099 120.570 -0.011 0.000 2.290 422 I HA -0.447 3.718 4.170 -0.009 0.000 0.253 422 I C 1.861 177.977 176.117 -0.001 0.000 1.112 422 I CA 3.094 64.390 61.300 -0.006 0.000 1.377 422 I CB -0.970 37.029 38.000 -0.001 0.000 1.060 422 I HN -0.196 8.008 8.210 -0.010 0.000 0.428 423 A N -0.807 122.015 122.820 0.002 0.000 1.898 423 A HA -0.205 4.102 4.320 0.022 0.026 0.216 423 A C 1.957 179.549 177.584 0.013 0.000 1.181 423 A CA 3.203 55.249 52.037 0.015 0.000 0.620 423 A CB -1.252 17.759 19.000 0.018 0.000 0.819 423 A HN 0.506 8.484 8.150 -0.000 0.171 0.442 424 G N -0.373 108.418 108.800 -0.016 0.000 2.484 424 G HA2 -0.310 3.617 3.960 -0.055 0.000 0.215 424 G HA3 -0.310 3.602 3.960 -0.080 0.000 0.215 424 G C 1.335 176.185 174.900 -0.083 0.000 1.219 424 G CA 2.059 47.123 45.100 -0.060 0.000 0.791 424 G HN -0.085 8.090 8.290 -0.017 0.105 0.550 425 I N 2.229 122.760 120.570 -0.065 0.000 2.208 425 I HA -0.468 3.648 4.170 -0.089 0.000 0.245 425 I C 1.548 177.654 176.117 -0.018 0.000 1.097 425 I CA 3.158 64.423 61.300 -0.057 0.000 1.363 425 I CB -0.300 37.676 38.000 -0.040 0.000 1.051 425 I HN -0.283 7.894 8.210 -0.054 0.000 0.413 426 R N -0.020 120.482 120.500 0.003 0.000 2.091 426 R HA -0.418 3.936 4.340 0.022 0.000 0.238 426 R C 2.007 178.345 176.300 0.063 0.000 1.136 426 R CA 2.919 59.035 56.100 0.027 0.000 0.959 426 R CB -0.820 29.495 30.300 0.026 0.000 0.856 426 R HN 0.020 8.172 8.270 -0.004 0.115 0.437 427 A N -1.900 120.977 122.820 0.095 0.000 1.865 427 A HA -0.318 4.110 4.320 0.180 0.000 0.217 427 A C 1.752 179.526 177.584 0.316 0.000 1.191 427 A CA 2.983 55.159 52.037 0.233 0.000 0.623 427 A CB -0.823 18.405 19.000 0.380 0.000 0.826 427 A HN 0.016 8.009 8.150 0.061 0.193 0.444 428 A N -1.153 121.767 122.820 0.167 0.000 1.851 428 A HA -0.262 4.257 4.320 0.332 0.000 0.216 428 A C 2.238 179.893 177.584 0.117 0.000 1.195 428 A CA 2.618 54.736 52.037 0.134 0.000 0.622 428 A CB -0.848 18.119 19.000 -0.055 0.000 0.831 428 A HN -0.474 7.687 8.150 0.019 0.000 0.444 429 E N -2.583 117.654 120.200 0.063 0.000 2.219 429 E HA -0.395 3.982 4.350 0.045 0.000 0.198 429 E C 2.343 178.981 176.600 0.063 0.000 0.998 429 E CA 2.627 59.058 56.400 0.051 0.000 0.818 429 E CB -0.326 29.393 29.700 0.032 0.000 0.741 429 E HN -0.300 8.083 8.360 0.039 0.000 0.477 430 N N -1.992 116.756 118.700 0.079 0.000 2.188 430 N HA -0.232 4.538 4.740 0.051 0.000 0.184 430 N C 1.889 177.438 175.510 0.064 0.000 1.018 430 N CA 2.946 56.036 53.050 0.066 0.000 0.858 430 N CB 0.224 38.751 38.487 0.067 0.000 0.989 430 N HN -0.231 8.062 8.380 0.097 0.144 0.426 431 A N 0.446 123.319 122.820 0.090 0.000 1.902 431 A HA -0.208 4.131 4.320 0.031 0.000 0.217 431 A C 1.449 179.075 177.584 0.071 0.000 1.181 431 A CA 2.772 54.849 52.037 0.068 0.000 0.623 431 A CB -0.118 18.944 19.000 0.105 0.000 0.818 431 A HN 0.025 8.141 8.150 0.137 0.116 0.443 432 L N -8.302 112.966 121.223 0.074 0.000 2.612 432 L HA 0.105 4.488 4.340 0.072 0.000 0.230 432 L C -0.374 176.532 176.870 0.060 0.000 1.140 432 L CA 0.060 54.940 54.840 0.067 0.000 0.896 432 L CB -0.956 41.138 42.059 0.059 0.000 1.065 432 L HN -0.683 7.596 8.230 0.081 0.000 0.447 433 R N -3.367 117.167 120.500 0.057 0.000 2.335 433 R HA -0.014 4.352 4.340 0.043 0.000 0.223 433 R C -0.439 175.891 176.300 0.050 0.000 0.940 433 R CA 0.012 56.141 56.100 0.048 0.000 1.086 433 R CB 0.076 30.400 30.300 0.041 0.000 1.073 433 R HN -0.684 7.461 8.270 0.060 0.161 0.504 434 D N 2.389 122.829 120.400 0.066 0.000 2.412 434 D HA 0.293 4.966 4.640 0.056 0.000 0.276 434 D C -0.571 175.784 176.300 0.092 0.000 1.196 434 D CA -0.352 53.693 54.000 0.074 0.000 0.905 434 D CB 1.114 41.967 40.800 0.088 0.000 1.081 434 D HN -0.602 7.715 8.370 0.074 0.097 0.502 435 K N 3.240 123.683 120.400 0.072 0.000 2.059 435 K HA -0.512 3.855 4.320 0.079 0.000 0.212 435 K C 0.945 177.602 176.600 0.094 0.000 1.050 435 K CA 3.983 60.315 56.287 0.075 0.000 0.927 435 K CB -0.238 32.294 32.500 0.053 0.000 0.714 435 K HN 0.345 8.629 8.250 0.057 0.000 0.447 436 K N -0.441 120.007 120.400 0.081 0.000 2.026 436 K HA -0.270 4.100 4.320 0.084 0.000 0.208 436 K C 2.496 179.189 176.600 0.154 0.000 1.048 436 K CA 2.829 59.167 56.287 0.085 0.000 0.929 436 K CB -0.843 31.679 32.500 0.037 0.000 0.713 436 K HN 0.053 8.341 8.250 0.062 -0.001 0.439 437 M N 0.085 119.786 119.600 0.168 0.000 2.086 437 M HA -0.232 4.424 4.480 0.294 0.000 0.261 437 M C 1.870 178.459 176.300 0.481 0.000 1.067 437 M CA 2.687 58.177 55.300 0.316 0.000 1.116 437 M CB -0.715 32.045 32.600 0.266 0.000 1.348 437 M HN -0.435 7.856 8.290 0.121 0.072 0.407 438 L N -0.751 120.658 121.223 0.310 0.000 1.955 438 L HA -0.539 3.991 4.340 0.315 0.000 0.213 438 L C 2.174 179.182 176.870 0.231 0.000 1.072 438 L CA 3.332 58.331 54.840 0.265 0.000 0.755 438 L CB -0.799 41.351 42.059 0.152 0.000 0.888 438 L HN 0.796 9.040 8.230 0.223 0.120 0.432 439 D N -1.948 118.553 120.400 0.168 0.000 2.190 439 D HA -0.355 4.340 4.640 0.091 0.000 0.200 439 D C 1.951 178.322 176.300 0.120 0.000 0.992 439 D CA 2.954 57.025 54.000 0.119 0.000 0.854 439 D CB 0.005 40.862 40.800 0.095 0.000 0.936 439 D HN 0.053 8.517 8.370 0.155 0.000 0.462 440 F N 0.393 120.356 119.950 0.023 0.000 2.126 440 F HA -0.375 4.109 4.527 -0.071 0.000 0.299 440 F C 1.165 176.895 175.800 -0.117 0.000 1.096 440 F CA 3.377 61.327 58.000 -0.083 0.000 1.255 440 F CB -0.301 38.596 39.000 -0.172 0.000 0.997 440 F HN -0.151 8.119 8.300 0.310 0.216 0.479 441 Y N -1.874 118.121 120.300 -0.508 0.000 2.373 441 Y HA -0.402 3.591 4.550 -0.929 0.000 0.293 441 Y C 1.561 177.313 175.900 -0.247 0.000 1.129 441 Y CA 3.320 61.100 58.100 -0.532 0.000 1.226 441 Y CB -0.772 37.559 38.460 -0.216 0.000 1.000 441 Y HN -0.499 7.702 8.280 0.038 0.102 0.549 442 A N 0.438 123.261 122.820 0.005 0.000 1.865 442 A HA -0.472 3.860 4.320 0.021 0.000 0.217 442 A C 1.426 178.976 177.584 -0.058 0.000 1.191 442 A CA 3.581 55.618 52.037 0.000 0.000 0.623 442 A CB -0.892 18.122 19.000 0.024 0.000 0.826 442 A HN -0.032 8.009 8.150 0.042 0.134 0.444 443 K N -1.559 118.794 120.400 -0.078 0.000 2.026 443 K HA -0.402 3.885 4.320 -0.056 0.000 0.208 443 K C 2.090 178.611 176.600 -0.132 0.000 1.048 443 K CA 3.179 59.419 56.287 -0.080 0.000 0.929 443 K CB -0.315 32.159 32.500 -0.044 0.000 0.713 443 K HN -0.518 7.691 8.250 -0.069 0.000 0.439 444 Q N -0.981 118.680 119.800 -0.232 0.000 2.112 444 Q HA -0.419 3.807 4.340 -0.191 0.000 0.206 444 Q C 2.712 178.572 176.000 -0.234 0.000 0.987 444 Q CA 3.333 58.983 55.803 -0.256 0.000 0.858 444 Q CB -0.192 28.289 28.738 -0.428 0.000 0.905 444 Q HN -0.478 7.600 8.270 -0.320 0.000 0.420 445 R N -2.361 117.997 120.500 -0.236 0.000 2.083 445 R HA -0.360 3.665 4.340 -0.525 0.000 0.237 445 R C 1.784 177.960 176.300 -0.207 0.000 1.137 445 R CA 2.364 58.284 56.100 -0.300 0.000 0.951 445 R CB -0.457 29.734 30.300 -0.182 0.000 0.851 445 R HN 0.413 8.381 8.270 -0.181 0.193 0.434 446 A N -2.487 120.253 122.820 -0.134 0.000 1.902 446 A HA -0.201 4.066 4.320 -0.089 0.000 0.217 446 A C 0.864 178.391 177.584 -0.095 0.000 1.181 446 A CA 2.050 54.030 52.037 -0.095 0.000 0.623 446 A CB 0.046 19.008 19.000 -0.064 0.000 0.818 446 A HN -0.554 7.442 8.150 -0.120 0.082 0.443 447 A N -1.932 120.827 122.820 -0.102 0.000 1.824 447 A HA -0.058 4.223 4.320 -0.064 0.000 0.215 447 A C 0.151 177.677 177.584 -0.098 0.000 1.244 447 A CA 0.413 52.399 52.037 -0.084 0.000 0.604 447 A CB 0.711 19.668 19.000 -0.072 0.000 0.900 447 A HN -0.215 7.791 8.150 -0.113 0.076 0.455 448 I N -4.485 116.009 120.570 -0.125 0.000 2.755 448 I HA -0.303 3.811 4.170 -0.094 0.000 0.138 448 I C -1.939 174.118 176.117 -0.100 0.000 0.888 448 I CA -0.507 60.714 61.300 -0.132 0.000 2.763 448 I CB -0.979 36.875 38.000 -0.243 0.000 0.573 448 I HN -0.356 7.773 8.210 -0.135 0.000 0.352 449 P HA 0.060 4.451 4.420 -0.048 0.000 0.231 449 P C -0.936 176.341 177.300 -0.038 0.000 1.811 449 P CA -0.568 62.504 63.100 -0.045 0.000 1.051 449 P CB -1.217 30.465 31.700 -0.030 0.000 1.951 450 R N -1.047 119.424 120.500 -0.048 0.000 3.627 450 R HA -0.465 3.850 4.340 -0.040 0.000 0.281 450 R C -1.905 174.385 176.300 -0.016 0.000 1.140 450 R CA 1.506 57.587 56.100 -0.033 0.000 0.761 450 R CB -1.668 28.619 30.300 -0.021 0.000 1.181 450 R HN 0.037 8.219 8.270 -0.067 0.048 0.472 451 S N -3.590 112.099 115.700 -0.018 0.000 2.660 451 S HA -0.026 4.457 4.470 0.022 0.000 0.264 451 S C -0.814 173.795 174.600 0.015 0.000 1.131 451 S CA -0.900 57.305 58.200 0.008 0.000 0.846 451 S CB 2.053 65.258 63.200 0.008 0.000 1.151 451 S HN -0.792 7.465 8.310 -0.039 0.030 0.486 452 E N 1.950 122.173 120.200 0.038 0.000 2.013 452 E HA -0.301 4.098 4.350 0.082 0.000 0.202 452 E C 0.221 176.841 176.600 0.033 0.000 1.018 452 E CA 3.084 59.517 56.400 0.055 0.000 0.834 452 E CB 0.416 30.151 29.700 0.059 0.000 0.770 452 E HN 0.482 8.865 8.360 0.038 0.000 0.459 453 S N 0.000 115.714 115.700 0.023 0.000 2.498 453 S HA 0.000 4.478 4.470 0.013 0.000 0.327 453 S CA 0.000 58.208 58.200 0.014 0.000 1.107 453 S CB 0.000 63.211 63.200 0.018 0.000 0.593 453 S HN 0.000 8.325 8.310 0.024 0.000 0.517