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 1wj2_15_A DATA FIRST_RESID 399 DATA SEQUENCE VQTTSEVDLL DDGYRWRKYG QKVVKGNPYP RSYYKCTTPG CGVRKHVERA DATA SEQUENCE ATDPKAVVTT YEGKHNHDLP A 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 399 V HA 0.000 4.122 4.120 0.004 0.000 0.000 399 V C 0.000 176.097 176.094 0.005 0.000 0.000 399 V CA 0.000 62.303 62.300 0.004 0.000 0.000 399 V CB 0.000 31.826 31.823 0.004 0.000 0.000 400 Q N 3.747 123.550 119.800 0.005 0.000 2.616 400 Q HA 0.395 4.739 4.340 0.006 0.000 0.250 400 Q C -0.096 175.907 176.000 0.005 0.000 0.991 400 Q CA 0.466 56.272 55.803 0.006 0.000 0.707 400 Q CB 1.140 29.881 28.738 0.006 0.000 1.247 400 Q HN 0.144 8.417 8.270 0.004 0.000 0.491 401 T N -0.156 114.402 114.554 0.006 0.000 2.999 401 T HA 0.079 4.432 4.350 0.005 0.000 0.247 401 T C 0.174 174.878 174.700 0.007 0.000 1.012 401 T CA 0.474 62.578 62.100 0.006 0.000 1.048 401 T CB 0.573 69.444 68.868 0.005 0.000 1.020 401 T HN 0.363 8.607 8.240 0.006 0.000 0.478 402 T N 0.928 115.487 114.554 0.007 0.000 2.742 402 T HA 0.136 4.492 4.350 0.008 0.000 0.282 402 T C -1.064 173.642 174.700 0.009 0.000 1.025 402 T CA -1.193 60.912 62.100 0.009 0.000 1.020 402 T CB 2.061 70.935 68.868 0.010 0.000 1.317 402 T HN -0.648 7.596 8.240 0.007 0.000 0.538 403 S N 0.505 116.211 115.700 0.010 0.000 2.530 403 S HA 0.108 4.585 4.470 0.011 0.000 0.322 403 S C -0.465 174.144 174.600 0.014 0.000 1.085 403 S CA -0.546 57.660 58.200 0.011 0.000 1.096 403 S CB 0.651 63.856 63.200 0.009 0.000 0.988 403 S HN -0.022 8.293 8.310 0.009 0.000 0.466 404 E N 7.571 127.782 120.200 0.018 0.000 2.292 404 E HA -0.019 4.345 4.350 0.023 0.000 0.265 404 E C -0.177 176.442 176.600 0.031 0.000 1.093 404 E CA -0.107 56.307 56.400 0.024 0.000 0.922 404 E CB 0.052 29.767 29.700 0.026 0.000 1.001 404 E HN 0.343 8.713 8.360 0.017 0.000 0.444 405 V N 4.388 124.322 119.914 0.034 0.000 2.393 405 V HA -0.179 3.955 4.120 0.023 0.000 0.257 405 V C -0.361 175.769 176.094 0.059 0.000 1.040 405 V CA 0.424 62.746 62.300 0.036 0.000 1.097 405 V CB -0.218 31.624 31.823 0.031 0.000 1.101 405 V HN 0.255 8.464 8.190 0.032 0.000 0.479 406 D N 6.763 127.192 120.400 0.049 0.000 2.414 406 D HA 0.050 4.746 4.640 0.093 0.000 0.259 406 D C -0.292 176.041 176.300 0.055 0.000 1.269 406 D CA -0.190 53.849 54.000 0.066 0.000 1.028 406 D CB 1.059 41.892 40.800 0.055 0.000 1.093 406 D HN -0.273 8.118 8.370 0.036 0.000 0.545 407 L N 0.315 121.583 121.223 0.075 0.000 2.260 407 L HA 0.134 4.479 4.340 0.008 0.000 0.289 407 L C -0.760 176.147 176.870 0.062 0.000 1.057 407 L CA -0.437 54.442 54.840 0.066 0.000 0.811 407 L CB -0.684 41.458 42.059 0.139 0.000 1.184 407 L HN 0.043 8.328 8.230 0.092 0.000 0.429 408 L N 5.114 126.359 121.223 0.037 0.000 2.290 408 L HA 0.088 4.451 4.340 0.037 0.000 0.284 408 L C -0.283 176.625 176.870 0.062 0.000 1.078 408 L CA -0.726 54.137 54.840 0.037 0.000 0.815 408 L CB 0.468 42.535 42.059 0.013 0.000 1.162 408 L HN 0.201 8.435 8.230 0.007 0.000 0.435 409 D N 5.365 125.798 120.400 0.055 0.000 2.380 409 D HA -0.239 4.453 4.640 0.087 0.000 0.270 409 D C -1.228 175.095 176.300 0.038 0.000 1.363 409 D CA 1.266 55.300 54.000 0.056 0.000 1.057 409 D CB -0.071 40.749 40.800 0.034 0.000 1.096 409 D HN 0.324 8.720 8.370 0.044 0.000 0.524 410 D N 5.225 125.660 120.400 0.058 0.000 3.203 410 D HA 0.157 4.799 4.640 0.003 0.000 0.249 410 D C 0.448 176.745 176.300 -0.005 0.000 1.522 410 D CA 0.401 54.417 54.000 0.027 0.000 1.248 410 D CB 1.957 42.779 40.800 0.036 0.000 1.126 410 D HN -0.246 8.189 8.370 0.109 0.000 0.326 411 G N -0.323 108.514 108.800 0.063 0.000 2.610 411 G HA2 -0.050 3.770 3.960 -0.233 0.000 0.215 411 G HA3 -0.050 3.996 3.960 0.143 0.000 0.215 411 G C -1.761 172.940 174.900 -0.332 0.000 1.243 411 G CA 0.369 45.422 45.100 -0.079 0.000 0.847 411 G HN 0.320 8.708 8.290 0.163 0.000 0.560 412 Y N -2.695 117.786 120.300 0.302 0.000 2.665 412 Y HA 0.147 4.705 4.550 0.014 0.000 0.336 412 Y C -1.251 174.607 175.900 -0.070 0.000 1.085 412 Y CA -1.997 56.116 58.100 0.021 0.000 1.096 412 Y CB 2.479 40.790 38.460 -0.249 0.000 1.301 412 Y HN -0.725 8.045 8.280 0.816 0.000 0.493 413 R N 2.154 122.618 120.500 -0.059 0.000 2.308 413 R HA 0.122 4.517 4.340 0.093 0.000 0.325 413 R C -0.967 175.248 176.300 -0.143 0.000 1.161 413 R CA -0.295 55.779 56.100 -0.043 0.000 1.022 413 R CB -0.186 30.082 30.300 -0.052 0.000 1.091 413 R HN 0.481 8.738 8.270 -0.022 0.000 0.497 414 W N 4.778 126.166 121.300 0.147 0.000 2.481 414 W HA 0.332 5.270 4.660 0.167 -0.177 0.369 414 W C -0.082 176.537 176.519 0.167 0.000 1.235 414 W CA -1.138 56.302 57.345 0.158 0.000 1.344 414 W CB 2.341 31.881 29.460 0.132 0.000 1.360 414 W HN -0.271 8.177 8.180 0.446 0.000 0.658 415 R N -0.880 119.921 120.500 0.502 0.000 2.594 415 R HA 0.176 4.733 4.340 0.361 0.000 0.265 415 R C -2.174 174.395 176.300 0.448 0.000 1.070 415 R CA -1.289 55.045 56.100 0.390 0.000 0.909 415 R CB 3.699 34.147 30.300 0.247 0.000 1.243 415 R HN 0.212 8.849 8.270 0.612 0.000 0.455 416 K N 4.890 125.492 120.400 0.337 0.000 2.258 416 K HA 0.113 4.620 4.320 0.015 -0.178 0.284 416 K C 0.053 176.729 176.600 0.127 0.000 1.051 416 K CA 0.305 56.659 56.287 0.111 0.000 0.923 416 K CB 0.576 33.059 32.500 -0.028 0.000 1.046 416 K HN 0.306 8.738 8.250 0.304 0.000 0.474 417 Y N 2.614 122.933 120.300 0.031 0.000 2.581 417 Y HA 0.365 4.939 4.550 0.040 0.000 0.271 417 Y C -0.620 175.297 175.900 0.027 0.000 1.100 417 Y CA -1.141 56.982 58.100 0.039 0.000 1.281 417 Y CB 1.193 39.683 38.460 0.050 0.000 1.237 417 Y HN -0.045 8.127 8.280 -0.180 0.000 0.514 418 G N -1.647 106.716 108.800 -0.728 0.000 2.600 418 G HA2 0.178 4.021 3.960 -0.195 0.000 0.293 418 G HA3 0.178 3.960 3.960 -0.297 0.000 0.293 418 G C -3.018 171.666 174.900 -0.360 0.000 1.408 418 G CA -0.087 44.770 45.100 -0.404 0.000 0.782 418 G HN -0.605 6.906 8.290 -1.297 0.000 0.482 419 Q N -3.446 116.265 119.800 -0.147 0.000 2.804 419 Q HA 0.304 4.461 4.340 -0.306 0.000 0.302 419 Q C -2.139 173.802 176.000 -0.097 0.000 0.885 419 Q CA -0.810 54.867 55.803 -0.209 0.000 0.759 419 Q CB 2.948 31.497 28.738 -0.315 0.000 1.465 419 Q HN -0.091 8.127 8.270 -0.088 0.000 0.432 420 K N -2.632 117.667 120.400 -0.168 0.000 2.367 420 K HA 0.313 4.606 4.320 -0.045 0.000 0.272 420 K C -2.195 174.345 176.600 -0.101 0.000 1.046 420 K CA -0.902 55.342 56.287 -0.072 0.000 0.895 420 K CB 2.076 34.589 32.500 0.022 0.000 1.512 420 K HN 0.231 8.270 8.250 -0.351 0.000 0.433 421 V N -0.406 119.474 119.914 -0.057 0.000 2.628 421 V HA 0.259 4.340 4.120 -0.065 0.000 0.306 421 V C -1.615 174.456 176.094 -0.039 0.000 1.045 421 V CA -2.295 59.974 62.300 -0.052 0.000 0.905 421 V CB 2.269 34.069 31.823 -0.038 0.000 0.997 421 V HN 0.087 8.256 8.190 -0.034 0.000 0.436 422 V N 7.238 127.129 119.914 -0.038 0.000 2.432 422 V HA 0.044 4.153 4.120 -0.020 0.000 0.275 422 V C -0.504 175.574 176.094 -0.027 0.000 1.043 422 V CA -0.559 61.725 62.300 -0.026 0.000 0.925 422 V CB 0.271 32.083 31.823 -0.018 0.000 0.985 422 V HN 0.179 8.345 8.190 -0.041 0.000 0.466 423 K N 8.172 128.560 120.400 -0.020 0.000 2.338 423 K HA -0.071 4.233 4.320 -0.026 0.000 0.290 423 K C 0.722 177.307 176.600 -0.025 0.000 1.069 423 K CA 0.469 56.743 56.287 -0.022 0.000 0.941 423 K CB -0.978 31.513 32.500 -0.015 0.000 1.023 423 K HN 0.436 8.678 8.250 -0.014 0.000 0.477 424 G N 5.411 114.190 108.800 -0.035 0.000 2.284 424 G HA2 -0.330 3.605 3.960 -0.040 0.000 0.216 424 G HA3 -0.330 3.611 3.960 -0.031 0.000 0.216 424 G C -0.764 174.099 174.900 -0.061 0.000 1.009 424 G CA -0.180 44.896 45.100 -0.040 0.000 0.625 424 G HN 0.532 8.799 8.290 -0.039 0.000 0.501 425 N N 1.521 120.182 118.700 -0.065 0.000 2.430 425 N HA 0.451 5.112 4.740 -0.132 0.000 0.292 425 N C -1.463 173.955 175.510 -0.153 0.000 1.051 425 N CA -3.089 49.898 53.050 -0.105 0.000 0.917 425 N CB 0.844 39.302 38.487 -0.048 0.000 1.164 425 N HN -0.617 7.656 8.380 -0.048 0.078 0.484 426 P HA -0.089 4.220 4.420 -0.186 0.000 0.220 426 P C -0.907 176.257 177.300 -0.227 0.000 1.152 426 P CA 0.729 63.642 63.100 -0.311 0.000 0.812 426 P CB 0.462 31.875 31.700 -0.477 0.000 0.792 427 Y N 0.669 120.952 120.300 -0.028 0.000 2.436 427 Y HA -0.004 4.526 4.550 -0.034 0.000 0.336 427 Y C -1.203 174.665 175.900 -0.052 0.000 1.049 427 Y CA -3.804 54.275 58.100 -0.035 0.000 1.294 427 Y CB -1.644 36.798 38.460 -0.030 0.000 1.179 427 Y HN -0.544 7.391 8.280 -0.575 0.000 0.520 428 P HA 0.028 4.430 4.420 -0.030 0.000 0.274 428 P C -1.037 176.224 177.300 -0.065 0.000 1.256 428 P CA -0.530 62.561 63.100 -0.015 0.000 0.795 428 P CB 1.231 32.910 31.700 -0.035 0.000 1.038 429 R N -1.005 119.400 120.500 -0.158 0.000 2.528 429 R HA 0.282 4.493 4.340 -0.214 0.000 0.271 429 R C -0.062 175.970 176.300 -0.446 0.000 1.056 429 R CA -0.725 55.195 56.100 -0.299 0.000 1.117 429 R CB 2.136 32.199 30.300 -0.395 0.000 1.085 429 R HN -0.216 7.963 8.270 -0.151 0.000 0.530 430 S N 0.579 115.955 115.700 -0.540 0.000 2.547 430 S HA 0.236 4.328 4.470 -0.631 0.000 0.281 430 S C -2.099 172.068 174.600 -0.721 0.000 1.118 430 S CA -0.344 57.502 58.200 -0.591 0.000 0.947 430 S CB 3.421 66.462 63.200 -0.265 0.000 1.053 430 S HN -0.094 7.940 8.310 -0.461 0.000 0.482 431 Y N 2.705 122.649 120.300 -0.592 0.000 2.331 431 Y HA 0.362 4.856 4.550 -0.093 0.000 0.334 431 Y C -1.094 174.462 175.900 -0.573 0.000 0.960 431 Y CA -1.665 56.182 58.100 -0.423 0.000 1.130 431 Y CB 1.784 39.964 38.460 -0.467 0.000 1.164 431 Y HN -0.146 7.666 8.280 -0.779 0.000 0.458 432 Y N 0.543 121.022 120.300 0.299 0.000 2.686 432 Y HA 0.552 5.466 4.550 0.354 -0.152 0.330 432 Y C -1.085 175.099 175.900 0.472 0.000 1.082 432 Y CA -2.267 56.028 58.100 0.326 0.000 1.158 432 Y CB 4.845 43.379 38.460 0.123 0.000 1.333 432 Y HN 0.226 8.743 8.280 0.395 0.000 0.519 433 K N -3.591 117.243 120.400 0.724 0.000 2.580 433 K HA 0.315 5.065 4.320 0.621 -0.058 0.258 433 K C -2.006 174.845 176.600 0.419 0.000 0.936 433 K CA -0.860 55.758 56.287 0.551 0.000 0.852 433 K CB 3.156 35.793 32.500 0.228 0.000 1.329 433 K HN -0.014 8.700 8.250 0.773 0.000 0.430 434 C N 5.652 124.964 119.300 0.020 0.000 2.551 434 C HA -0.018 4.295 4.460 -0.570 -0.194 0.369 434 C C 0.852 175.719 174.990 -0.205 0.000 1.154 434 C CA 0.012 58.728 59.018 -0.503 0.000 1.456 434 C CB -1.905 25.243 27.740 -0.986 0.000 2.037 434 C HN 0.699 8.873 8.230 0.069 0.097 0.547 435 T N 11.594 126.090 114.554 -0.098 0.000 3.766 435 T HA 0.229 4.533 4.350 -0.076 0.000 0.327 435 T C -1.166 173.466 174.700 -0.114 0.000 1.595 435 T CA -0.739 61.320 62.100 -0.069 0.000 1.204 435 T CB -0.840 68.028 68.868 -0.000 0.000 1.245 435 T HN -0.003 8.211 8.240 -0.042 0.000 0.875 436 T N 5.796 120.239 114.554 -0.186 0.000 2.944 436 T HA 0.338 4.561 4.350 -0.213 0.000 0.284 436 T C -1.781 172.807 174.700 -0.187 0.000 1.010 436 T CA -3.392 58.550 62.100 -0.263 0.000 1.025 436 T CB -0.839 67.665 68.868 -0.606 0.000 1.079 436 T HN -0.630 7.451 8.240 -0.187 0.047 0.516 437 P HA -0.297 4.080 4.420 -0.071 0.000 0.248 437 P C -0.136 177.120 177.300 -0.073 0.000 1.254 437 P CA 1.173 64.216 63.100 -0.095 0.000 1.252 437 P CB -1.604 30.050 31.700 -0.077 0.000 1.465 438 G N 1.918 110.684 108.800 -0.057 0.000 2.279 438 G HA2 -0.339 3.605 3.960 -0.027 0.000 0.223 438 G HA3 -0.339 3.612 3.960 -0.015 0.000 0.223 438 G C -0.954 173.930 174.900 -0.027 0.000 1.015 438 G CA -0.392 44.689 45.100 -0.031 0.000 0.621 438 G HN 0.160 8.413 8.290 -0.061 0.000 0.506 439 C N 3.684 122.957 119.300 -0.045 0.000 2.435 439 C HA 0.182 4.647 4.460 0.008 0.000 0.375 439 C C -0.786 174.161 174.990 -0.071 0.000 1.281 439 C CA -0.047 58.958 59.018 -0.021 0.000 1.963 439 C CB 0.049 27.820 27.740 0.052 0.000 2.490 439 C HN -0.258 7.723 8.230 -0.092 0.194 0.557 440 G N 7.747 116.502 108.800 -0.075 0.000 4.740 440 G HA2 0.186 4.194 3.960 -0.087 0.000 0.290 440 G HA3 0.186 4.102 3.960 -0.073 0.000 0.290 440 G C -1.503 173.336 174.900 -0.101 0.000 1.333 440 G CA -0.334 44.714 45.100 -0.086 0.000 0.923 440 G HN 0.147 8.397 8.290 -0.067 0.000 0.559 441 V N 1.477 121.306 119.914 -0.141 0.000 2.644 441 V HA 0.101 4.152 4.120 -0.114 0.000 0.295 441 V C -0.860 175.241 176.094 0.012 0.000 1.053 441 V CA -1.392 60.830 62.300 -0.130 0.000 0.987 441 V CB 1.165 32.802 31.823 -0.310 0.000 1.006 441 V HN -0.695 7.391 8.190 -0.174 0.000 0.472 442 R N 3.121 123.642 120.500 0.034 0.000 2.750 442 R HA 0.501 5.063 4.340 0.199 -0.102 0.281 442 R C -1.875 174.391 176.300 -0.057 0.000 0.972 442 R CA -1.602 54.536 56.100 0.062 0.000 0.912 442 R CB 3.723 34.003 30.300 -0.034 0.000 1.187 442 R HN 0.519 8.779 8.270 -0.017 0.000 0.464 443 K N -0.635 119.714 120.400 -0.085 0.000 2.508 443 K HA 0.919 5.154 4.320 -0.522 -0.228 0.260 443 K C -1.657 174.855 176.600 -0.145 0.000 0.949 443 K CA -1.761 54.304 56.287 -0.370 0.000 0.834 443 K CB 4.040 36.119 32.500 -0.702 0.000 1.365 443 K HN 0.685 9.018 8.250 0.139 0.000 0.437 444 H N 0.531 119.637 119.070 0.060 0.000 2.589 444 H HA 0.403 5.200 4.556 0.402 0.000 0.335 444 H C -0.875 174.508 175.328 0.091 0.000 1.019 444 H CA -1.290 54.892 56.048 0.224 0.000 1.213 444 H CB 2.852 32.787 29.762 0.289 0.000 1.472 444 H HN -0.004 8.133 8.280 -0.238 0.000 0.508 445 V N 5.816 125.833 119.914 0.172 0.000 2.304 445 V HA 0.097 4.251 4.120 0.056 0.000 0.269 445 V C -1.679 174.424 176.094 0.014 0.000 1.036 445 V CA -0.312 62.029 62.300 0.068 0.000 0.840 445 V CB 0.225 32.100 31.823 0.086 0.000 1.036 445 V HN 0.413 8.710 8.190 0.179 0.000 0.466 446 E N 8.314 128.539 120.200 0.042 0.000 2.191 446 E HA 0.246 4.586 4.350 -0.017 0.000 0.278 446 E C -2.139 174.476 176.600 0.025 0.000 0.972 446 E CA -2.055 54.359 56.400 0.024 0.000 0.804 446 E CB 3.738 33.472 29.700 0.056 0.000 1.110 446 E HN 0.099 8.499 8.360 0.068 0.000 0.394 447 R N 4.454 124.972 120.500 0.031 0.000 2.207 447 R HA 0.248 4.742 4.340 0.029 -0.137 0.334 447 R C -0.850 175.502 176.300 0.085 0.000 1.013 447 R CA -0.855 55.280 56.100 0.058 0.000 0.858 447 R CB 0.928 31.291 30.300 0.105 0.000 1.094 447 R HN 0.333 8.617 8.270 0.024 0.000 0.457 448 A N 5.492 128.354 122.820 0.070 0.000 2.347 448 A HA 0.190 4.545 4.320 0.057 0.000 0.287 448 A C -0.699 176.938 177.584 0.088 0.000 1.199 448 A CA -0.492 51.584 52.037 0.065 0.000 0.851 448 A CB 1.166 20.194 19.000 0.047 0.000 1.118 448 A HN 0.135 8.209 8.150 0.052 0.107 0.525 449 A N 5.547 128.411 122.820 0.074 0.000 2.072 449 A HA -0.063 4.323 4.320 0.110 0.000 0.216 449 A C 0.580 178.190 177.584 0.044 0.000 1.156 449 A CA 1.489 53.565 52.037 0.064 0.000 0.701 449 A CB -0.255 18.754 19.000 0.015 0.000 0.816 449 A HN 0.577 8.760 8.150 0.055 0.000 0.458 450 T N -3.298 111.277 114.554 0.035 0.000 2.699 450 T HA -0.230 4.131 4.350 0.019 0.000 0.268 450 T C 0.519 175.236 174.700 0.029 0.000 1.036 450 T CA 1.640 63.756 62.100 0.026 0.000 1.147 450 T CB -0.418 68.465 68.868 0.023 0.000 0.862 450 T HN -0.271 7.959 8.240 0.036 0.032 0.446 451 D N 0.979 121.402 120.400 0.038 0.000 2.332 451 D HA 0.364 5.021 4.640 0.029 0.000 0.252 451 D C -0.563 175.768 176.300 0.051 0.000 1.050 451 D CA -2.125 51.897 54.000 0.037 0.000 0.970 451 D CB 1.459 42.278 40.800 0.031 0.000 1.141 451 D HN -0.691 7.695 8.370 0.044 0.010 0.485 452 P HA -0.178 4.277 4.420 0.058 0.000 0.218 452 P C -1.636 175.709 177.300 0.075 0.000 1.146 452 P CA 1.398 64.530 63.100 0.053 0.000 0.813 452 P CB 0.556 32.276 31.700 0.034 0.000 0.778 453 K N -8.454 111.978 120.400 0.054 0.000 2.675 453 K HA 0.027 4.388 4.320 0.068 0.000 0.274 453 K C -2.132 174.470 176.600 0.004 0.000 1.444 453 K CA -0.530 55.774 56.287 0.029 0.000 0.925 453 K CB -1.471 31.020 32.500 -0.016 0.000 1.401 453 K HN -0.687 7.549 8.250 0.041 0.038 0.504 454 A N 2.774 125.609 122.820 0.025 0.000 2.303 454 A HA 0.337 4.662 4.320 0.007 0.000 0.317 454 A C -2.012 175.576 177.584 0.005 0.000 1.149 454 A CA -0.718 51.329 52.037 0.016 0.000 0.822 454 A CB 1.919 20.937 19.000 0.029 0.000 1.131 454 A HN -0.261 7.922 8.150 0.054 0.000 0.493 455 V N 2.652 122.567 119.914 0.001 0.000 2.385 455 V HA 0.210 4.462 4.120 -0.001 -0.132 0.277 455 V C -0.977 175.128 176.094 0.019 0.000 1.012 455 V CA -0.306 61.992 62.300 -0.002 0.000 0.832 455 V CB 1.177 32.985 31.823 -0.026 0.000 1.028 455 V HN 0.216 8.409 8.190 0.004 0.000 0.436 456 V N 8.627 128.560 119.914 0.033 0.000 2.432 456 V HA 0.377 4.527 4.120 0.050 0.000 0.275 456 V C -1.820 174.313 176.094 0.065 0.000 1.043 456 V CA -1.731 60.600 62.300 0.051 0.000 0.925 456 V CB 1.740 33.597 31.823 0.055 0.000 0.985 456 V HN 0.272 8.481 8.190 0.033 0.000 0.466 457 T N 10.400 125.004 114.554 0.082 0.000 2.940 457 T HA 0.895 5.493 4.350 0.065 -0.209 0.288 457 T C -0.709 174.065 174.700 0.123 0.000 1.033 457 T CA -1.384 60.769 62.100 0.088 0.000 1.033 457 T CB 2.399 71.332 68.868 0.109 0.000 1.079 457 T HN 0.251 8.543 8.240 0.087 0.000 0.496 458 T N 5.035 119.631 114.554 0.071 0.000 3.078 458 T HA 0.302 4.741 4.350 0.148 0.000 0.328 458 T C -1.541 173.134 174.700 -0.043 0.000 0.987 458 T CA -0.366 61.781 62.100 0.079 0.000 1.049 458 T CB 1.002 69.936 68.868 0.110 0.000 1.011 458 T HN 0.234 8.465 8.240 -0.016 0.000 0.463 459 Y N 6.007 126.285 120.300 -0.036 0.000 2.319 459 Y HA 0.102 4.629 4.550 -0.039 0.000 0.328 459 Y C 0.555 176.423 175.900 -0.053 0.000 1.133 459 Y CA 0.467 58.548 58.100 -0.032 0.000 1.265 459 Y CB 0.914 39.386 38.460 0.020 0.000 1.218 459 Y HN 0.366 8.898 8.280 0.418 0.000 0.508 460 E N 4.532 124.750 120.200 0.030 0.000 2.373 460 E HA 0.294 4.654 4.350 0.018 0.000 0.251 460 E C -1.330 175.255 176.600 -0.024 0.000 0.923 460 E CA -0.507 55.886 56.400 -0.011 0.000 0.798 460 E CB 2.469 32.127 29.700 -0.071 0.000 1.303 460 E HN 0.614 8.973 8.360 -0.002 0.000 0.412 461 G N 2.749 111.532 108.800 -0.028 0.000 2.528 461 G HA2 -0.259 3.664 3.960 -0.062 0.000 0.681 461 G HA3 -0.259 3.642 3.960 -0.100 0.000 0.681 461 G C -2.171 172.645 174.900 -0.141 0.000 1.340 461 G CA -0.640 44.412 45.100 -0.080 0.000 0.855 461 G HN -0.165 8.122 8.290 -0.005 0.000 0.649 462 K N 0.834 121.154 120.400 -0.134 0.000 2.159 462 K HA 0.214 4.436 4.320 -0.163 0.000 0.266 462 K C -0.617 175.875 176.600 -0.180 0.000 0.975 462 K CA -1.344 54.859 56.287 -0.141 0.000 0.865 462 K CB 1.155 33.625 32.500 -0.051 0.000 1.087 462 K HN 0.094 8.287 8.250 -0.095 0.000 0.446 463 H N 2.133 121.146 119.070 -0.095 0.000 2.848 463 H HA -0.074 4.454 4.556 -0.048 0.000 0.341 463 H C 0.164 175.466 175.328 -0.043 0.000 1.060 463 H CA 0.928 56.909 56.048 -0.112 0.000 1.444 463 H CB 0.587 30.161 29.762 -0.315 0.000 1.446 463 H HN 0.122 8.314 8.280 -0.146 0.000 0.583 464 N N 3.188 122.001 118.700 0.188 0.000 2.380 464 N HA 0.116 4.903 4.740 0.077 0.000 0.255 464 N C -1.734 173.898 175.510 0.203 0.000 1.158 464 N CA 0.001 53.132 53.050 0.135 0.000 0.878 464 N CB 0.716 39.257 38.487 0.090 0.000 1.138 464 N HN 0.417 8.984 8.380 0.312 0.000 0.509 465 H N -4.577 114.538 119.070 0.074 0.000 2.990 465 H HA 0.280 4.857 4.556 0.035 0.000 0.343 465 H C -1.719 173.645 175.328 0.060 0.000 1.270 465 H CA -1.555 54.526 56.048 0.054 0.000 1.118 465 H CB 1.154 30.943 29.762 0.045 0.000 1.861 465 H HN -0.598 7.583 8.280 -0.029 0.082 0.544 466 D N 0.634 121.065 120.400 0.051 0.000 2.341 466 D HA 0.069 4.673 4.640 -0.060 0.000 0.245 466 D C 0.349 176.613 176.300 -0.060 0.000 1.106 466 D CA -0.168 53.818 54.000 -0.024 0.000 0.905 466 D CB 0.796 41.605 40.800 0.014 0.000 1.202 466 D HN 0.027 8.489 8.370 0.154 0.000 0.426 467 L N 2.603 123.758 121.223 -0.114 0.000 2.534 467 L HA 0.079 4.242 4.340 -0.296 0.000 0.271 467 L C -0.767 176.026 176.870 -0.130 0.000 1.178 467 L CA -0.380 54.345 54.840 -0.191 0.000 0.907 467 L CB 0.036 41.977 42.059 -0.196 0.000 1.164 467 L HN 0.157 8.331 8.230 -0.093 0.000 0.482 468 P HA 0.105 4.508 4.420 -0.029 0.000 0.286 468 P C -1.419 175.823 177.300 -0.096 0.000 1.293 468 P CA -0.486 62.569 63.100 -0.074 0.000 0.770 468 P CB 0.789 32.458 31.700 -0.052 0.000 1.206 469 A N 0.000 122.784 122.820 -0.060 0.000 0.000 469 A HA 0.000 4.279 4.320 -0.069 0.000 0.000 469 A CA 0.000 52.005 52.037 -0.053 0.000 0.000 469 A CB 0.000 18.976 19.000 -0.040 0.000 0.000 469 A HN 0.000 8.125 8.150 -0.041 0.000 0.000