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 3hvz_1_C DATA FIRST_RESID 396 DATA SEQUENCE EEVFVFTPKG DVISLPIGST VIDFAYAIHS AVGNRXIGAK VDGRIVPIDY DATA SEQUENCE KVKTGEIIDV LTTK 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 396 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 396 E C 0.000 176.544 176.600 -0.094 0.000 1.382 396 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 396 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 397 E N 0.207 120.313 120.200 -0.157 0.000 2.393 397 E HA 0.666 5.016 4.350 -0.001 0.000 0.273 397 E C -0.933 175.333 176.600 -0.557 0.000 0.918 397 E CA -1.169 55.024 56.400 -0.345 0.000 0.773 397 E CB 2.331 31.770 29.700 -0.435 0.000 1.275 397 E HN 0.379 8.739 8.360 -0.000 0.000 0.451 398 V N -1.283 118.272 119.914 -0.599 0.000 2.769 398 V HA 0.682 4.801 4.120 -0.001 0.000 0.312 398 V C -0.977 174.646 176.094 -0.785 0.000 1.058 398 V CA -0.724 61.262 62.300 -0.524 0.000 0.952 398 V CB 0.853 32.544 31.823 -0.219 0.000 1.019 398 V HN 0.521 8.711 8.190 -0.000 0.000 0.445 399 F N 3.168 123.082 119.950 -0.060 0.000 2.445 399 F HA 0.734 5.259 4.527 -0.004 0.000 0.348 399 F C 0.145 175.815 175.800 -0.217 0.000 1.125 399 F CA -0.772 57.146 58.000 -0.137 0.000 0.983 399 F CB 1.861 40.760 39.000 -0.168 0.000 1.198 399 F HN 0.655 8.955 8.300 -0.000 0.000 0.436 400 V N -0.617 119.259 119.914 -0.062 0.000 2.994 400 V HA 0.690 4.809 4.120 -0.001 0.000 0.318 400 V C -0.840 175.143 176.094 -0.186 0.000 1.085 400 V CA -1.210 61.047 62.300 -0.071 0.000 0.998 400 V CB 2.060 33.904 31.823 0.035 0.000 1.063 400 V HN 0.432 8.622 8.190 -0.000 0.000 0.447 401 F N 0.469 120.504 119.950 0.141 0.000 2.492 401 F HA 0.711 5.238 4.527 0.000 0.000 0.327 401 F C 0.966 176.874 175.800 0.182 0.000 1.079 401 F CA -0.363 57.728 58.000 0.151 0.000 0.967 401 F CB 1.963 41.017 39.000 0.090 0.000 1.169 401 F HN 0.833 9.133 8.300 -0.000 0.000 0.472 402 T N -0.956 113.838 114.554 0.399 0.000 2.899 402 T HA 0.263 4.613 4.350 -0.001 0.000 0.284 402 T C -1.796 173.046 174.700 0.235 0.000 1.004 402 T CA -1.875 60.435 62.100 0.350 0.000 1.043 402 T CB 1.469 70.495 68.868 0.262 0.000 1.013 402 T HN 0.385 8.625 8.240 -0.000 0.000 0.518 403 P HA -0.137 4.283 4.420 -0.000 0.000 0.220 403 P C 1.165 178.516 177.300 0.086 0.000 1.144 403 P CA 1.101 64.261 63.100 0.100 0.000 0.800 403 P CB 0.171 31.916 31.700 0.075 0.000 0.772 404 K N -0.329 120.132 120.400 0.102 0.000 2.217 404 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 404 K C 1.334 177.989 176.600 0.091 0.000 1.051 404 K CA 1.534 57.869 56.287 0.080 0.000 0.952 404 K CB -0.301 32.244 32.500 0.075 0.000 0.736 404 K HN 0.206 8.456 8.250 -0.000 0.000 0.453 405 G N 0.786 109.675 108.800 0.149 0.000 2.227 405 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.168 405 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.168 405 G C -0.786 174.288 174.900 0.290 0.000 1.006 405 G CA -0.107 45.104 45.100 0.185 0.000 0.684 405 G HN 0.332 8.622 8.290 -0.000 0.000 0.489 406 D N 0.731 121.268 120.400 0.227 0.000 2.302 406 D HA 0.460 5.099 4.640 -0.001 0.000 0.248 406 D C 0.482 176.882 176.300 0.167 0.000 1.094 406 D CA 0.021 54.126 54.000 0.176 0.000 0.897 406 D CB 2.279 43.145 40.800 0.110 0.000 1.200 406 D HN 0.075 8.445 8.370 -0.000 0.000 0.429 407 V N 2.821 122.772 119.914 0.063 0.000 2.465 407 V HA 0.329 4.448 4.120 -0.001 0.000 0.279 407 V C 0.357 176.451 176.094 0.000 0.000 1.045 407 V CA -0.637 61.610 62.300 -0.088 0.000 0.938 407 V CB 1.120 32.842 31.823 -0.169 0.000 0.986 407 V HN 0.377 8.567 8.190 -0.000 0.000 0.467 408 I N 2.717 123.302 120.570 0.025 0.000 2.498 408 I HA 0.770 4.939 4.170 -0.001 0.000 0.290 408 I C 0.083 176.238 176.117 0.062 0.000 1.032 408 I CA -0.273 61.054 61.300 0.045 0.000 1.073 408 I CB 2.315 40.312 38.000 -0.004 0.000 1.251 408 I HN 0.552 8.762 8.210 -0.000 0.000 0.426 409 S N 6.866 122.597 115.700 0.051 0.000 2.554 409 S HA 0.867 5.336 4.470 -0.001 0.000 0.278 409 S C -0.563 173.974 174.600 -0.106 0.000 1.242 409 S CA -0.627 57.541 58.200 -0.054 0.000 1.051 409 S CB 1.019 64.239 63.200 0.033 0.000 0.986 409 S HN 0.719 9.029 8.310 -0.000 0.000 0.502 410 L N 2.194 123.298 121.223 -0.199 0.000 2.424 410 L HA 0.600 4.939 4.340 -0.001 0.000 0.258 410 L C -2.549 174.218 176.870 -0.172 0.000 0.995 410 L CA -2.664 52.102 54.840 -0.124 0.000 0.821 410 L CB 2.838 44.870 42.059 -0.045 0.000 1.383 410 L HN 0.492 8.722 8.230 -0.000 0.000 0.410 411 P HA 0.047 4.467 4.420 -0.000 0.000 0.272 411 P C -0.410 176.823 177.300 -0.111 0.000 1.223 411 P CA -0.337 62.696 63.100 -0.111 0.000 0.784 411 P CB 0.995 32.652 31.700 -0.071 0.000 0.923 412 I N 1.699 122.203 120.570 -0.110 0.000 2.775 412 I HA -0.007 4.162 4.170 -0.001 0.000 0.290 412 I C 1.722 177.792 176.117 -0.078 0.000 1.203 412 I CA 1.997 63.239 61.300 -0.098 0.000 1.433 412 I CB -0.534 37.419 38.000 -0.079 0.000 1.354 412 I HN 0.873 9.083 8.210 -0.000 0.000 0.579 413 G N 4.703 113.452 108.800 -0.084 0.000 2.194 413 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.236 413 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.236 413 G C 0.522 175.378 174.900 -0.073 0.000 0.987 413 G CA 0.247 45.301 45.100 -0.077 0.000 0.635 413 G HN 0.645 8.935 8.290 -0.000 0.000 0.520 414 S N 1.209 116.869 115.700 -0.067 0.000 2.568 414 S HA 0.536 5.005 4.470 -0.001 0.000 0.282 414 S C 0.919 175.493 174.600 -0.044 0.000 1.338 414 S CA 0.701 58.879 58.200 -0.036 0.000 1.045 414 S CB 1.147 64.338 63.200 -0.016 0.000 0.873 414 S HN 1.222 9.532 8.310 -0.000 0.000 0.516 415 T N -1.595 112.961 114.554 0.003 0.000 2.922 415 T HA 0.408 4.757 4.350 -0.001 0.000 0.281 415 T C 1.535 176.291 174.700 0.093 0.000 1.005 415 T CA -0.360 61.747 62.100 0.012 0.000 0.982 415 T CB 0.540 69.430 68.868 0.037 0.000 1.158 415 T HN 0.415 8.655 8.240 -0.000 0.000 0.566 416 V N -0.327 119.655 119.914 0.113 0.000 2.720 416 V HA -0.037 4.082 4.120 -0.001 0.000 0.256 416 V C 2.241 178.465 176.094 0.217 0.000 1.082 416 V CA 0.875 63.266 62.300 0.151 0.000 1.101 416 V CB -1.388 30.508 31.823 0.122 0.000 0.693 416 V HN 0.741 8.931 8.190 -0.000 0.000 0.479 417 I N 1.230 121.910 120.570 0.183 0.000 2.202 417 I HA -0.123 4.047 4.170 -0.001 0.000 0.242 417 I C 2.461 178.755 176.117 0.296 0.000 1.091 417 I CA 1.687 63.120 61.300 0.222 0.000 1.368 417 I CB -1.334 36.794 38.000 0.213 0.000 1.058 417 I HN 0.344 8.554 8.210 -0.000 0.000 0.410 418 D N 0.575 121.113 120.400 0.229 0.000 2.144 418 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 418 D C 2.101 178.520 176.300 0.199 0.000 0.984 418 D CA 1.117 55.234 54.000 0.196 0.000 0.834 418 D CB -0.416 40.448 40.800 0.107 0.000 0.955 418 D HN 0.301 8.671 8.370 -0.000 0.000 0.465 419 F N 2.066 122.053 119.950 0.062 0.000 2.102 419 F HA -0.165 4.361 4.527 -0.001 0.000 0.298 419 F C 2.296 178.117 175.800 0.035 0.000 1.105 419 F CA 1.685 59.709 58.000 0.039 0.000 1.239 419 F CB -0.228 38.792 39.000 0.034 0.000 0.991 419 F HN -0.073 8.227 8.300 -0.000 0.000 0.474 420 A N -0.314 122.608 122.820 0.170 0.000 1.883 420 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 420 A C 2.042 179.510 177.584 -0.194 0.000 1.186 420 A CA 1.940 53.949 52.037 -0.047 0.000 0.624 420 A CB -1.686 17.276 19.000 -0.063 0.000 0.822 420 A HN 0.567 8.717 8.150 -0.000 0.000 0.444 421 Y N -0.205 120.083 120.300 -0.020 0.000 2.352 421 Y HA 0.024 4.573 4.550 -0.002 0.000 0.292 421 Y C 2.786 178.630 175.900 -0.093 0.000 1.136 421 Y CA 0.547 58.622 58.100 -0.042 0.000 1.227 421 Y CB -0.405 38.041 38.460 -0.023 0.000 0.991 421 Y HN 0.343 8.623 8.280 -0.000 0.000 0.545 422 A N -0.086 122.729 122.820 -0.010 0.000 1.969 422 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 422 A C 2.205 179.698 177.584 -0.151 0.000 1.169 422 A CA 1.453 53.436 52.037 -0.090 0.000 0.635 422 A CB -0.793 18.125 19.000 -0.137 0.000 0.810 422 A HN 0.464 8.614 8.150 -0.000 0.000 0.445 423 I N -2.551 117.875 120.570 -0.241 0.000 2.193 423 I HA -0.027 4.142 4.170 -0.001 0.000 0.240 423 I C 1.074 177.186 176.117 -0.008 0.000 1.084 423 I CA 1.220 62.409 61.300 -0.185 0.000 1.365 423 I CB -0.053 37.787 38.000 -0.265 0.000 1.064 423 I HN 0.546 8.756 8.210 -0.000 0.000 0.410 424 H N -1.635 117.368 119.070 -0.111 0.000 3.114 424 H HA 0.050 4.606 4.556 -0.001 0.000 0.325 424 H C 0.823 176.123 175.328 -0.047 0.000 1.206 424 H CA 0.069 56.083 56.048 -0.056 0.000 1.316 424 H CB 1.028 30.756 29.762 -0.057 0.000 1.981 424 H HN -0.014 8.266 8.280 -0.000 0.000 0.527 425 S N 2.285 117.923 115.700 -0.105 0.000 2.440 425 S HA -0.159 4.310 4.470 -0.001 0.000 0.238 425 S C 1.969 176.653 174.600 0.140 0.000 1.010 425 S CA 0.972 59.243 58.200 0.119 0.000 0.972 425 S CB -0.227 63.032 63.200 0.098 0.000 0.774 425 S HN 0.611 8.921 8.310 -0.000 0.000 0.501 426 A N 1.261 124.305 122.820 0.374 0.000 1.930 426 A HA 0.107 4.426 4.320 -0.001 0.000 0.217 426 A C 2.401 179.986 177.584 0.001 0.000 1.175 426 A CA 1.369 53.505 52.037 0.165 0.000 0.627 426 A CB -1.026 18.020 19.000 0.077 0.000 0.815 426 A HN 0.708 8.858 8.150 -0.000 0.000 0.443 427 V N -0.155 119.739 119.914 -0.034 0.000 2.591 427 V HA 0.025 4.144 4.120 -0.001 0.000 0.249 427 V C 2.219 178.165 176.094 -0.246 0.000 1.053 427 V CA 2.273 64.511 62.300 -0.102 0.000 1.068 427 V CB -0.690 31.090 31.823 -0.072 0.000 0.689 427 V HN 0.465 8.655 8.190 -0.000 0.000 0.462 428 G N 0.154 108.642 108.800 -0.521 0.000 2.408 428 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 428 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 428 G C 1.374 175.837 174.900 -0.729 0.000 1.150 428 G CA 0.830 45.167 45.100 -1.272 0.000 0.776 428 G HN 0.563 8.853 8.290 -0.000 0.000 0.542 429 N N 0.085 118.620 118.700 -0.274 0.000 2.416 429 N HA 0.073 4.812 4.740 -0.001 0.000 0.177 429 N C 1.193 176.702 175.510 -0.001 0.000 1.036 429 N CA 0.401 53.460 53.050 0.015 0.000 0.901 429 N CB 0.190 38.739 38.487 0.103 0.000 0.976 429 N HN 0.190 8.570 8.380 -0.000 0.000 0.444 433 G N 1.377 110.188 108.800 0.018 0.000 2.315 433 G HA2 0.769 4.728 3.960 -0.001 0.000 0.294 433 G HA3 0.769 4.728 3.960 -0.001 0.000 0.294 433 G C -2.128 172.784 174.900 0.020 0.000 1.300 433 G CA -0.046 45.065 45.100 0.018 0.000 0.843 433 G HN 0.942 9.232 8.290 -0.000 0.000 0.527 434 A N -0.406 122.420 122.820 0.010 0.000 2.574 434 A HA 0.863 5.182 4.320 -0.001 0.000 0.297 434 A C -1.051 176.512 177.584 -0.035 0.000 1.062 434 A CA -0.644 51.394 52.037 0.001 0.000 0.686 434 A CB 1.815 20.827 19.000 0.021 0.000 1.285 434 A HN 0.648 8.798 8.150 -0.000 0.000 0.403 435 K N 0.979 121.350 120.400 -0.047 0.000 2.426 435 K HA 0.575 4.894 4.320 -0.001 0.000 0.254 435 K C -0.908 175.638 176.600 -0.090 0.000 0.936 435 K CA -0.730 55.513 56.287 -0.072 0.000 0.801 435 K CB 2.333 34.804 32.500 -0.049 0.000 1.139 435 K HN 0.792 9.042 8.250 -0.000 0.000 0.424 436 V N -0.381 119.457 119.914 -0.127 0.000 2.370 436 V HA 0.332 4.451 4.120 -0.001 0.000 0.283 436 V C -0.114 175.930 176.094 -0.083 0.000 1.023 436 V CA -0.623 61.612 62.300 -0.108 0.000 0.857 436 V CB 1.181 32.923 31.823 -0.134 0.000 0.985 436 V HN 0.849 9.039 8.190 -0.000 0.000 0.443 437 D N 3.782 124.156 120.400 -0.044 0.000 2.751 437 D HA -0.199 4.440 4.640 -0.001 0.000 0.233 437 D C 1.343 177.618 176.300 -0.041 0.000 1.149 437 D CA 1.957 55.938 54.000 -0.031 0.000 0.682 437 D CB -1.235 39.554 40.800 -0.020 0.000 1.068 437 D HN 1.900 10.270 8.370 -0.000 0.000 0.429 438 G N -0.087 108.687 108.800 -0.044 0.000 2.199 438 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.254 438 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.254 438 G C 0.285 175.154 174.900 -0.051 0.000 0.982 438 G CA 0.572 45.648 45.100 -0.041 0.000 0.632 438 G HN 0.771 9.061 8.290 -0.000 0.000 0.529 439 R N -0.378 120.078 120.500 -0.073 0.000 2.562 439 R HA 0.791 5.130 4.340 -0.001 0.000 0.298 439 R C -0.031 176.203 176.300 -0.109 0.000 0.961 439 R CA -1.171 54.878 56.100 -0.085 0.000 0.881 439 R CB 1.712 31.954 30.300 -0.096 0.000 1.159 439 R HN 0.287 8.557 8.270 -0.000 0.000 0.450 440 I N 3.450 123.968 120.570 -0.088 0.000 2.692 440 I HA 0.107 4.276 4.170 -0.001 0.000 0.284 440 I C -0.422 175.619 176.117 -0.127 0.000 1.159 440 I CA 0.271 61.519 61.300 -0.086 0.000 1.423 440 I CB 1.212 39.179 38.000 -0.054 0.000 1.380 440 I HN 0.596 8.806 8.210 -0.000 0.000 0.580 441 V N 5.218 125.052 119.914 -0.133 0.000 3.159 441 V HA 0.727 4.846 4.120 -0.001 0.000 0.308 441 V C -2.693 173.367 176.094 -0.058 0.000 1.190 441 V CA -1.682 60.515 62.300 -0.171 0.000 1.037 441 V CB 1.389 32.957 31.823 -0.426 0.000 1.060 441 V HN 0.742 8.932 8.190 -0.000 0.000 0.437 442 P HA 0.282 4.702 4.420 -0.000 0.000 0.269 442 P C 1.319 178.670 177.300 0.085 0.000 1.209 442 P CA -0.129 62.997 63.100 0.043 0.000 0.776 442 P CB 0.885 32.620 31.700 0.058 0.000 0.876 443 I N -0.233 120.379 120.570 0.070 0.000 2.657 443 I HA -0.185 3.984 4.170 -0.001 0.000 0.261 443 I C 0.983 177.162 176.117 0.103 0.000 1.212 443 I CA 1.641 62.991 61.300 0.084 0.000 1.453 443 I CB -0.782 37.260 38.000 0.070 0.000 1.092 443 I HN 0.236 8.446 8.210 -0.000 0.000 0.452 444 D N 0.094 120.554 120.400 0.100 0.000 2.388 444 D HA -0.085 4.554 4.640 -0.001 0.000 0.221 444 D C 0.497 176.855 176.300 0.097 0.000 1.133 444 D CA -0.593 53.458 54.000 0.084 0.000 0.831 444 D CB -0.449 40.385 40.800 0.057 0.000 0.962 444 D HN 0.492 8.862 8.370 -0.000 0.000 0.502 445 Y N 2.511 122.817 120.300 0.009 0.000 2.620 445 Y HA 0.152 4.702 4.550 -0.001 0.000 0.330 445 Y C 0.007 175.906 175.900 -0.002 0.000 1.186 445 Y CA -0.297 57.803 58.100 -0.001 0.000 1.467 445 Y CB 0.525 38.979 38.460 -0.010 0.000 1.262 445 Y HN -0.284 7.996 8.280 -0.000 0.000 0.550 446 K N 6.441 126.441 120.400 -0.668 0.000 2.316 446 K HA 0.359 4.678 4.320 -0.001 0.000 0.289 446 K C -0.577 175.491 176.600 -0.887 0.000 1.070 446 K CA -0.578 55.372 56.287 -0.562 0.000 0.928 446 K CB 0.634 32.932 32.500 -0.336 0.000 1.039 446 K HN 0.574 8.824 8.250 -0.000 0.000 0.480 447 V N 0.195 119.827 119.914 -0.469 0.000 2.881 447 V HA 0.335 4.454 4.120 -0.001 0.000 0.303 447 V C -0.293 175.698 176.094 -0.173 0.000 1.070 447 V CA -0.439 61.695 62.300 -0.276 0.000 1.074 447 V CB 0.703 32.467 31.823 -0.099 0.000 1.012 447 V HN 0.630 8.820 8.190 -0.000 0.000 0.482 448 K N 1.741 122.104 120.400 -0.060 0.000 2.375 448 K HA 0.499 4.818 4.320 -0.001 0.000 0.249 448 K C -0.285 176.338 176.600 0.039 0.000 0.942 448 K CA -0.689 55.588 56.287 -0.017 0.000 0.806 448 K CB 1.935 34.444 32.500 0.015 0.000 1.227 448 K HN 0.779 9.029 8.250 -0.000 0.000 0.430 449 T N 1.068 115.650 114.554 0.047 0.000 2.923 449 T HA 0.080 4.429 4.350 -0.001 0.000 0.304 449 T C 1.310 176.115 174.700 0.175 0.000 1.044 449 T CA 1.925 64.093 62.100 0.113 0.000 1.141 449 T CB 0.214 69.180 68.868 0.164 0.000 1.023 449 T HN 0.937 9.177 8.240 -0.000 0.000 0.533 450 G N 2.764 111.726 108.800 0.269 0.000 2.241 450 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.244 450 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.244 450 G C 0.006 175.157 174.900 0.419 0.000 0.998 450 G CA 0.034 45.411 45.100 0.462 0.000 0.621 450 G HN 0.718 9.008 8.290 -0.000 0.000 0.519 451 E N 0.715 121.075 120.200 0.265 0.000 2.383 451 E HA 0.409 4.758 4.350 -0.001 0.000 0.264 451 E C 0.259 176.989 176.600 0.217 0.000 1.050 451 E CA -0.391 56.120 56.400 0.185 0.000 0.896 451 E CB 0.879 30.652 29.700 0.122 0.000 0.982 451 E HN 0.199 8.559 8.360 -0.000 0.000 0.424 452 I N 3.845 124.485 120.570 0.117 0.000 2.297 452 I HA 0.162 4.331 4.170 -0.001 0.000 0.291 452 I C -0.142 175.957 176.117 -0.031 0.000 1.033 452 I CA -0.447 60.908 61.300 0.092 0.000 1.253 452 I CB 0.194 38.218 38.000 0.040 0.000 1.396 452 I HN 0.327 8.537 8.210 -0.000 0.000 0.476 453 I N 5.498 125.975 120.570 -0.155 0.000 2.304 453 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 453 I C 0.132 176.143 176.117 -0.176 0.000 1.018 453 I CA -0.293 60.767 61.300 -0.400 0.000 1.260 453 I CB 1.072 38.265 38.000 -1.346 0.000 1.390 453 I HN 0.435 8.645 8.210 -0.000 0.000 0.475 454 D N 7.028 127.381 120.400 -0.078 0.000 2.472 454 D HA 0.259 4.899 4.640 -0.001 0.000 0.234 454 D C -0.646 175.676 176.300 0.038 0.000 1.088 454 D CA -0.342 53.671 54.000 0.021 0.000 0.882 454 D CB 1.212 42.017 40.800 0.009 0.000 1.037 454 D HN 0.135 8.505 8.370 -0.000 0.000 0.520 455 V N 4.356 124.338 119.914 0.114 0.000 2.508 455 V HA 0.190 4.309 4.120 -0.001 0.000 0.281 455 V C 0.365 176.492 176.094 0.055 0.000 1.041 455 V CA -0.478 61.883 62.300 0.101 0.000 1.016 455 V CB 0.732 32.654 31.823 0.165 0.000 0.984 455 V HN 0.395 8.585 8.190 -0.000 0.000 0.478 456 L N 5.811 127.053 121.223 0.031 0.000 2.334 456 L HA 0.650 4.989 4.340 -0.001 0.000 0.277 456 L C 0.655 177.531 176.870 0.011 0.000 1.075 456 L CA 0.503 55.353 54.840 0.017 0.000 0.804 456 L CB 1.634 43.698 42.059 0.009 0.000 1.174 456 L HN 0.898 9.128 8.230 -0.000 0.000 0.438 457 T N -2.880 111.677 114.554 0.005 0.000 2.858 457 T HA 0.336 4.685 4.350 -0.001 0.000 0.285 457 T C 1.148 175.848 174.700 -0.001 0.000 1.052 457 T CA -0.259 61.840 62.100 -0.002 0.000 1.009 457 T CB 0.890 69.753 68.868 -0.009 0.000 1.241 457 T HN 0.496 8.736 8.240 -0.000 0.000 0.542 458 T N 0.329 114.881 114.554 -0.002 0.000 2.701 458 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 458 T C 1.071 175.771 174.700 -0.001 0.000 1.032 458 T CA 1.517 63.617 62.100 -0.000 0.000 1.158 458 T CB -0.465 68.403 68.868 -0.000 0.000 0.854 458 T HN 0.450 8.690 8.240 -0.000 0.000 0.463 459 K N 0.000 120.398 120.400 -0.003 0.000 2.780 459 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 459 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 459 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 459 K HN 0.000 8.250 8.250 -0.000 0.000 0.543