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 1ibl_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.615 32.600 0.024 0.000 1.302 2 V N 5.573 125.511 119.914 0.040 0.000 2.637 2 V HA 0.458 4.578 4.120 -0.000 0.000 0.296 2 V C -0.500 175.593 176.094 -0.002 0.000 1.046 2 V CA 0.704 63.011 62.300 0.011 0.000 1.066 2 V CB 1.001 32.842 31.823 0.030 0.000 0.968 2 V HN 0.953 9.143 8.190 0.000 0.000 0.483 3 K N 5.879 126.255 120.400 -0.039 0.000 2.346 3 K HA 0.659 4.979 4.320 -0.000 0.000 0.238 3 K C -1.134 175.423 176.600 -0.072 0.000 1.039 3 K CA -0.900 55.368 56.287 -0.030 0.000 0.861 3 K CB 2.360 34.851 32.500 -0.015 0.000 1.278 3 K HN 0.612 8.862 8.250 0.000 0.000 0.460 4 I N 2.978 123.524 120.570 -0.039 0.000 2.437 4 I HA 0.309 4.479 4.170 -0.000 0.000 0.279 4 I C -0.140 175.960 176.117 -0.029 0.000 1.028 4 I CA -0.577 60.691 61.300 -0.053 0.000 1.142 4 I CB 0.887 38.881 38.000 -0.010 0.000 1.266 4 I HN 0.585 8.795 8.210 0.000 0.000 0.461 5 R N 4.687 125.166 120.500 -0.035 0.000 2.885 5 R HA 0.724 5.064 4.340 -0.000 0.000 0.260 5 R C -1.766 174.537 176.300 0.004 0.000 1.107 5 R CA -0.975 55.116 56.100 -0.016 0.000 0.978 5 R CB 1.356 31.651 30.300 -0.009 0.000 1.227 5 R HN 0.185 8.455 8.270 0.000 0.000 0.473 6 L N 0.885 122.117 121.223 0.014 0.000 2.350 6 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 6 L C -0.315 176.660 176.870 0.174 0.000 1.099 6 L CA -0.024 54.866 54.840 0.083 0.000 0.808 6 L CB 1.577 43.592 42.059 -0.073 0.000 1.149 6 L HN 0.858 9.088 8.230 0.000 0.000 0.442 7 A N 3.613 126.612 122.820 0.300 0.000 2.343 7 A HA 0.664 4.984 4.320 -0.000 0.000 0.316 7 A C -0.403 177.352 177.584 0.285 0.000 1.104 7 A CA -0.785 51.398 52.037 0.244 0.000 0.768 7 A CB 0.979 20.121 19.000 0.237 0.000 1.213 7 A HN 0.529 8.679 8.150 0.000 0.000 0.456 8 R N 1.593 122.105 120.500 0.021 0.000 2.389 8 R HA 0.416 4.756 4.340 -0.000 0.000 0.295 8 R C -0.916 175.100 176.300 -0.473 0.000 1.075 8 R CA 0.307 56.291 56.100 -0.194 0.000 1.005 8 R CB 0.163 30.374 30.300 -0.149 0.000 0.987 8 R HN 0.811 9.081 8.270 0.000 0.000 0.452 9 F N -0.159 119.723 119.950 -0.113 0.000 2.897 9 F HA 0.160 4.687 4.527 -0.000 0.000 0.364 9 F C 1.736 177.497 175.800 -0.065 0.000 0.940 9 F CA 0.267 58.237 58.000 -0.050 0.000 1.106 9 F CB -0.045 38.953 39.000 -0.003 0.000 1.034 9 F HN 0.699 8.999 8.300 0.000 0.000 0.583 10 G N 0.655 109.511 108.800 0.093 0.000 2.700 10 G HA2 0.217 4.177 3.960 -0.000 0.000 0.179 10 G HA3 0.217 4.177 3.960 -0.000 0.000 0.179 10 G C 0.071 174.982 174.900 0.018 0.000 1.497 10 G CA 1.219 46.368 45.100 0.083 0.000 0.839 10 G HN 0.416 8.706 8.290 0.000 0.000 0.540 11 S N -2.816 112.885 115.700 0.001 0.000 2.627 11 S HA 0.363 4.833 4.470 -0.000 0.000 0.268 11 S C -0.886 173.682 174.600 -0.053 0.000 1.130 11 S CA -0.741 57.443 58.200 -0.027 0.000 0.819 11 S CB 1.511 64.703 63.200 -0.014 0.000 1.100 11 S HN 0.638 8.948 8.310 0.000 0.000 0.465 12 K N 0.949 121.288 120.400 -0.102 0.000 2.440 12 K HA -0.055 4.265 4.320 -0.000 0.000 0.275 12 K C -0.298 176.200 176.600 -0.169 0.000 1.082 12 K CA 0.752 56.898 56.287 -0.235 0.000 1.135 12 K CB -0.386 31.933 32.500 -0.301 0.000 0.864 12 K HN 0.779 9.029 8.250 0.000 0.000 0.479 13 H N 0.472 119.535 119.070 -0.013 0.000 3.237 13 H HA -0.190 4.366 4.556 -0.000 0.000 0.231 13 H C -0.558 174.765 175.328 -0.009 0.000 1.148 13 H CA 1.271 57.312 56.048 -0.011 0.000 1.155 13 H CB -1.522 28.236 29.762 -0.007 0.000 1.210 13 H HN 0.737 9.017 8.280 0.000 0.000 0.317 14 N N 0.336 119.088 118.700 0.087 0.000 2.646 14 N HA 0.145 4.885 4.740 -0.000 0.000 0.303 14 N C -2.858 172.715 175.510 0.103 0.000 1.921 14 N CA -1.221 51.888 53.050 0.097 0.000 0.872 14 N CB 0.813 39.365 38.487 0.108 0.000 1.327 14 N HN 0.001 8.381 8.380 0.000 0.000 0.492 15 P HA 0.053 4.473 4.420 0.000 0.000 0.263 15 P C -0.985 176.103 177.300 -0.353 0.000 1.195 15 P CA 0.537 63.506 63.100 -0.219 0.000 0.762 15 P CB 0.506 32.064 31.700 -0.237 0.000 0.799 16 H N 1.711 120.545 119.070 -0.393 0.000 2.840 16 H HA 0.431 4.987 4.556 -0.000 0.000 0.340 16 H C -0.465 174.723 175.328 -0.233 0.000 1.004 16 H CA -0.141 55.772 56.048 -0.226 0.000 1.288 16 H CB 0.816 30.546 29.762 -0.053 0.000 1.607 16 H HN 0.321 8.601 8.280 0.000 0.000 0.522 17 Y N 1.104 121.512 120.300 0.180 0.000 2.596 17 Y HA 0.596 5.146 4.550 -0.000 0.000 0.326 17 Y C 0.373 176.465 175.900 0.320 0.000 1.167 17 Y CA -0.915 57.344 58.100 0.265 0.000 1.246 17 Y CB 1.362 39.969 38.460 0.245 0.000 1.347 17 Y HN 0.290 8.570 8.280 0.000 0.000 0.515 18 R N 1.396 122.184 120.500 0.479 0.000 2.473 18 R HA 0.361 4.701 4.340 -0.000 0.000 0.303 18 R C -1.665 174.733 176.300 0.163 0.000 1.002 18 R CA -0.841 55.426 56.100 0.279 0.000 0.884 18 R CB 1.185 31.579 30.300 0.158 0.000 1.173 18 R HN 0.476 8.746 8.270 0.000 0.000 0.464 19 I N 3.401 124.050 120.570 0.132 0.000 2.668 19 I HA -0.004 4.166 4.170 -0.000 0.000 0.285 19 I C 0.103 176.186 176.117 -0.058 0.000 1.168 19 I CA 0.565 61.889 61.300 0.040 0.000 1.424 19 I CB 0.612 38.621 38.000 0.015 0.000 1.377 19 I HN 0.219 8.429 8.210 0.000 0.000 0.560 20 V N 6.965 126.819 119.914 -0.100 0.000 2.888 20 V HA 0.401 4.521 4.120 -0.000 0.000 0.309 20 V C -0.386 175.590 176.094 -0.197 0.000 1.114 20 V CA -0.869 61.301 62.300 -0.215 0.000 0.940 20 V CB 2.505 34.127 31.823 -0.335 0.000 1.021 20 V HN 0.320 8.510 8.190 0.000 0.000 0.426 21 V N 3.161 122.901 119.914 -0.290 0.000 2.546 21 V HA 0.796 4.916 4.120 -0.000 0.000 0.284 21 V C 0.297 176.225 176.094 -0.276 0.000 1.050 21 V CA 0.457 62.496 62.300 -0.435 0.000 0.981 21 V CB 1.567 32.752 31.823 -1.063 0.000 0.990 21 V HN 1.089 9.279 8.190 0.000 0.000 0.474 22 T N 2.174 116.600 114.554 -0.214 0.000 2.663 22 T HA 0.163 4.513 4.350 -0.000 0.000 0.305 22 T C -2.053 172.611 174.700 -0.060 0.000 1.660 22 T CA -0.644 61.403 62.100 -0.087 0.000 0.976 22 T CB 1.703 70.578 68.868 0.013 0.000 1.705 22 T HN 0.751 8.991 8.240 0.000 0.000 0.494 23 D N 1.251 121.643 120.400 -0.015 0.000 2.313 23 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 23 D C 1.454 177.758 176.300 0.007 0.000 1.142 23 D CA 0.308 54.309 54.000 0.001 0.000 0.847 23 D CB 1.588 42.397 40.800 0.015 0.000 1.082 23 D HN 0.758 9.128 8.370 0.000 0.000 0.480 24 A N 5.323 128.146 122.820 0.005 0.000 1.985 24 A HA -0.286 4.034 4.320 -0.000 0.000 0.223 24 A C 1.995 179.586 177.584 0.011 0.000 1.189 24 A CA 1.562 53.604 52.037 0.007 0.000 0.658 24 A CB -0.343 18.662 19.000 0.008 0.000 0.820 24 A HN 0.736 8.886 8.150 0.000 0.000 0.464 25 R N -1.181 119.326 120.500 0.012 0.000 2.280 25 R HA 0.028 4.368 4.340 -0.000 0.000 0.207 25 R C 1.360 177.668 176.300 0.014 0.000 1.043 25 R CA 0.427 56.534 56.100 0.012 0.000 1.006 25 R CB -0.145 30.163 30.300 0.013 0.000 0.885 25 R HN 0.536 8.806 8.270 0.000 0.000 0.467 26 R N 1.583 122.093 120.500 0.017 0.000 2.577 26 R HA 0.110 4.450 4.340 -0.000 0.000 0.269 26 R C -0.177 176.136 176.300 0.021 0.000 1.084 26 R CA -0.369 55.743 56.100 0.020 0.000 1.163 26 R CB 0.658 30.976 30.300 0.029 0.000 1.100 26 R HN -0.111 8.159 8.270 0.000 0.000 0.547 27 K N 1.116 121.527 120.400 0.019 0.000 2.402 27 K HA -0.125 4.194 4.320 -0.000 0.000 0.265 27 K C 1.350 177.963 176.600 0.021 0.000 0.978 27 K CA 0.491 56.786 56.287 0.013 0.000 0.913 27 K CB 0.390 32.894 32.500 0.006 0.000 0.954 27 K HN 0.599 8.849 8.250 0.000 0.000 0.511 28 R N 0.415 120.922 120.500 0.012 0.000 2.090 28 R HA -0.083 4.257 4.340 -0.000 0.000 0.228 28 R C 0.286 176.597 176.300 0.018 0.000 1.110 28 R CA 1.628 57.741 56.100 0.021 0.000 0.973 28 R CB 0.087 30.399 30.300 0.019 0.000 0.869 28 R HN 0.464 8.734 8.270 0.000 0.000 0.440 29 D N 0.651 121.036 120.400 -0.025 0.000 2.358 29 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 29 D C 0.437 176.745 176.300 0.013 0.000 1.123 29 D CA 0.416 54.368 54.000 -0.079 0.000 0.833 29 D CB 0.722 41.398 40.800 -0.207 0.000 0.946 29 D HN 0.442 8.812 8.370 0.000 0.000 0.505 30 G N 0.316 109.147 108.800 0.050 0.000 2.508 30 G HA2 0.082 4.042 3.960 -0.000 0.000 0.278 30 G HA3 0.082 4.042 3.960 -0.000 0.000 0.278 30 G C 0.016 174.966 174.900 0.083 0.000 1.389 30 G CA -0.686 44.445 45.100 0.053 0.000 1.050 30 G HN 0.053 8.343 8.290 0.000 0.000 0.522 31 K N 0.361 120.772 120.400 0.019 0.000 2.402 31 K HA 0.099 4.419 4.320 -0.000 0.000 0.279 31 K C -0.370 176.245 176.600 0.025 0.000 1.082 31 K CA -0.054 56.204 56.287 -0.048 0.000 1.080 31 K CB -0.412 32.058 32.500 -0.050 0.000 0.899 31 K HN 0.459 8.709 8.250 0.000 0.000 0.469 32 Y N 2.259 122.579 120.300 0.035 0.000 2.392 32 Y HA 0.352 4.902 4.550 -0.000 0.000 0.323 32 Y C 0.959 176.848 175.900 -0.018 0.000 1.291 32 Y CA -1.189 56.913 58.100 0.003 0.000 1.345 32 Y CB 0.507 38.980 38.460 0.022 0.000 1.320 32 Y HN 0.288 8.568 8.280 0.000 0.000 0.518 33 I N -0.485 120.192 120.570 0.180 0.000 2.585 33 I HA 0.099 4.269 4.170 -0.000 0.000 0.254 33 I C 0.326 176.542 176.117 0.165 0.000 1.129 33 I CA 0.935 62.282 61.300 0.078 0.000 1.455 33 I CB 0.214 38.148 38.000 -0.110 0.000 1.111 33 I HN 0.769 8.979 8.210 0.000 0.000 0.433 34 E N 0.920 121.238 120.200 0.197 0.000 2.380 34 E HA 0.222 4.572 4.350 -0.000 0.000 0.281 34 E C -1.228 175.406 176.600 0.056 0.000 0.999 34 E CA -0.694 55.830 56.400 0.207 0.000 0.800 34 E CB 2.040 31.843 29.700 0.171 0.000 1.228 34 E HN -0.071 8.289 8.360 0.000 0.000 0.436 35 K N 4.387 124.824 120.400 0.061 0.000 2.156 35 K HA 0.409 4.729 4.320 -0.000 0.000 0.271 35 K C 0.396 176.989 176.600 -0.012 0.000 0.995 35 K CA -0.346 55.849 56.287 -0.153 0.000 0.890 35 K CB 0.626 33.077 32.500 -0.081 0.000 1.073 35 K HN 0.572 8.822 8.250 0.000 0.000 0.454 36 I N 0.084 120.637 120.570 -0.029 0.000 3.994 36 I HA 0.470 4.640 4.170 -0.000 0.000 0.323 36 I C 0.192 176.317 176.117 0.013 0.000 1.501 36 I CA -0.654 60.664 61.300 0.029 0.000 1.112 36 I CB 0.933 38.965 38.000 0.054 0.000 1.254 36 I HN 0.717 8.927 8.210 0.000 0.000 0.495 37 G N 1.427 110.244 108.800 0.029 0.000 2.324 37 G HA2 0.388 4.348 3.960 -0.000 0.000 0.293 37 G HA3 0.388 4.348 3.960 -0.000 0.000 0.293 37 G C -1.996 172.981 174.900 0.128 0.000 1.297 37 G CA -0.302 44.796 45.100 -0.003 0.000 0.853 37 G HN 0.391 8.681 8.290 0.000 0.000 0.535 38 Y N -2.133 118.222 120.300 0.091 0.000 2.638 38 Y HA 0.861 5.411 4.550 -0.000 0.000 0.335 38 Y C -1.391 174.679 175.900 0.283 0.000 1.155 38 Y CA -2.011 56.187 58.100 0.163 0.000 1.046 38 Y CB 1.695 40.224 38.460 0.116 0.000 1.303 38 Y HN 1.492 9.772 8.280 0.000 0.000 0.460 39 Y N 1.219 121.737 120.300 0.363 0.000 2.482 39 Y HA 0.550 5.100 4.550 -0.000 0.000 0.334 39 Y C -2.313 173.812 175.900 0.374 0.000 1.091 39 Y CA -1.686 56.605 58.100 0.319 0.000 1.027 39 Y CB 2.176 40.778 38.460 0.238 0.000 1.306 39 Y HN 0.834 9.114 8.280 0.000 0.000 0.446 40 D N 7.808 128.216 120.400 0.013 0.000 2.461 40 D HA 0.432 5.072 4.640 -0.000 0.000 0.240 40 D C -2.310 173.692 176.300 -0.498 0.000 1.094 40 D CA -2.643 51.158 54.000 -0.332 0.000 0.868 40 D CB 2.253 43.032 40.800 -0.034 0.000 1.062 40 D HN 0.359 8.729 8.370 0.000 0.000 0.530 41 P HA -0.124 4.296 4.420 0.000 0.000 0.216 41 P C 0.709 177.842 177.300 -0.279 0.000 1.150 41 P CA 1.173 64.033 63.100 -0.400 0.000 0.843 41 P CB 0.218 31.804 31.700 -0.190 0.000 0.787 42 R N -0.779 119.551 120.500 -0.283 0.000 2.320 42 R HA 0.119 4.459 4.340 -0.000 0.000 0.211 42 R C 0.062 176.201 176.300 -0.268 0.000 0.931 42 R CA -0.156 55.806 56.100 -0.230 0.000 1.071 42 R CB -0.408 29.800 30.300 -0.153 0.000 1.025 42 R HN 0.047 8.317 8.270 0.000 0.000 0.495 43 K N 0.745 120.912 120.400 -0.389 0.000 3.834 43 K HA -0.188 4.132 4.320 -0.000 0.000 0.276 43 K C 0.870 177.420 176.600 -0.084 0.000 0.850 43 K CA 1.167 57.197 56.287 -0.427 0.000 0.704 43 K CB -1.731 30.170 32.500 -0.997 0.000 1.644 43 K HN 0.420 8.670 8.250 0.000 0.000 0.440 44 T N -3.609 110.954 114.554 0.016 0.000 3.023 44 T HA -0.062 4.288 4.350 -0.000 0.000 0.266 44 T C 0.968 175.738 174.700 0.117 0.000 1.093 44 T CA 0.894 63.028 62.100 0.056 0.000 1.129 44 T CB -0.104 68.810 68.868 0.076 0.000 0.899 44 T HN 0.580 8.820 8.240 0.000 0.000 0.491 45 T N -1.471 113.202 114.554 0.198 0.000 2.906 45 T HA 0.521 4.871 4.350 -0.000 0.000 0.295 45 T C -2.360 172.526 174.700 0.311 0.000 1.075 45 T CA -1.856 60.369 62.100 0.209 0.000 1.005 45 T CB 2.291 71.268 68.868 0.182 0.000 1.136 45 T HN -0.211 8.029 8.240 0.000 0.000 0.498 46 P HA -0.036 4.384 4.420 0.000 0.000 0.223 46 P C 0.201 177.566 177.300 0.108 0.000 1.144 46 P CA 1.051 64.271 63.100 0.200 0.000 0.783 46 P CB 0.079 31.847 31.700 0.113 0.000 0.771 47 D N 0.064 120.542 120.400 0.130 0.000 3.088 47 D HA 0.035 4.675 4.640 -0.000 0.000 0.310 47 D C 0.987 177.383 176.300 0.159 0.000 1.351 47 D CA -0.796 53.235 54.000 0.052 0.000 0.921 47 D CB -0.612 40.257 40.800 0.116 0.000 1.045 47 D HN 0.250 8.620 8.370 0.000 0.000 0.504 48 W N 1.661 123.050 121.300 0.149 0.000 3.292 48 W HA 0.287 4.947 4.660 -0.000 0.000 0.263 48 W C -0.689 175.944 176.519 0.190 0.000 1.318 48 W CA -0.467 56.986 57.345 0.180 0.000 1.663 48 W CB -0.156 29.381 29.460 0.127 0.000 1.114 48 W HN 0.091 8.271 8.180 0.000 0.000 0.706 49 L N 1.790 122.875 121.223 -0.231 0.000 2.580 49 L HA 0.454 4.793 4.340 -0.000 0.000 0.266 49 L C -1.026 175.575 176.870 -0.448 0.000 0.955 49 L CA -0.799 53.876 54.840 -0.275 0.000 0.886 49 L CB 1.602 43.421 42.059 -0.400 0.000 1.263 49 L HN -0.038 8.192 8.230 0.000 0.000 0.406 50 K N 4.144 124.154 120.400 -0.649 0.000 2.422 50 K HA 0.905 5.225 4.320 -0.000 0.000 0.251 50 K C -2.052 174.294 176.600 -0.422 0.000 0.933 50 K CA -0.641 55.303 56.287 -0.572 0.000 0.798 50 K CB 2.323 34.376 32.500 -0.745 0.000 1.238 50 K HN 0.435 8.685 8.250 0.000 0.000 0.428 51 V N 2.108 121.878 119.914 -0.239 0.000 2.971 51 V HA 0.205 4.325 4.120 -0.000 0.000 0.309 51 V C -1.266 174.772 176.094 -0.093 0.000 1.130 51 V CA -0.900 61.311 62.300 -0.148 0.000 0.964 51 V CB 1.986 33.727 31.823 -0.137 0.000 1.029 51 V HN 0.887 9.077 8.190 0.000 0.000 0.427 52 D N 2.611 122.984 120.400 -0.045 0.000 2.524 52 D HA 0.135 4.775 4.640 -0.000 0.000 0.222 52 D C 1.257 177.546 176.300 -0.020 0.000 1.142 52 D CA 0.083 54.073 54.000 -0.016 0.000 0.973 52 D CB 1.444 42.260 40.800 0.027 0.000 1.025 52 D HN 0.475 8.845 8.370 0.000 0.000 0.519 53 V N 2.540 122.422 119.914 -0.053 0.000 2.317 53 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 53 V C 1.943 178.013 176.094 -0.040 0.000 1.065 53 V CA 2.229 64.485 62.300 -0.073 0.000 1.049 53 V CB -0.446 31.323 31.823 -0.089 0.000 0.651 53 V HN 0.342 8.532 8.190 0.000 0.000 0.450 54 E N 0.949 121.139 120.200 -0.017 0.000 2.051 54 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 54 E C 2.342 178.966 176.600 0.040 0.000 0.991 54 E CA 1.820 58.220 56.400 -0.000 0.000 0.799 54 E CB -0.478 29.217 29.700 -0.008 0.000 0.748 54 E HN 0.603 8.963 8.360 0.000 0.000 0.449 55 R N 0.163 120.703 120.500 0.067 0.000 2.075 55 R HA -0.003 4.337 4.340 -0.000 0.000 0.232 55 R C 2.321 178.778 176.300 0.262 0.000 1.126 55 R CA 1.183 57.378 56.100 0.158 0.000 0.963 55 R CB -0.960 29.453 30.300 0.189 0.000 0.858 55 R HN 0.301 8.571 8.270 0.000 0.000 0.435 56 A N 1.591 124.510 122.820 0.165 0.000 1.865 56 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 56 A C 2.264 179.905 177.584 0.096 0.000 1.191 56 A CA 1.555 53.674 52.037 0.137 0.000 0.623 56 A CB -0.531 18.459 19.000 -0.017 0.000 0.826 56 A HN 0.262 8.412 8.150 0.000 0.000 0.444 57 R N -2.105 118.406 120.500 0.019 0.000 2.119 57 R HA -0.230 4.110 4.340 -0.000 0.000 0.246 57 R C 2.156 178.475 176.300 0.032 0.000 1.146 57 R CA 1.984 58.081 56.100 -0.004 0.000 0.962 57 R CB -0.677 29.613 30.300 -0.016 0.000 0.863 57 R HN 0.772 9.042 8.270 0.000 0.000 0.442 58 Y N 0.048 120.305 120.300 -0.070 0.000 2.036 58 Y HA -0.325 4.225 4.550 -0.000 0.000 0.273 58 Y C 2.030 177.819 175.900 -0.185 0.000 1.135 58 Y CA 1.778 59.771 58.100 -0.178 0.000 1.106 58 Y CB -0.575 37.695 38.460 -0.317 0.000 0.976 58 Y HN 0.042 8.322 8.280 0.000 0.000 0.483 59 W N 0.692 121.920 121.300 -0.119 0.000 2.305 59 W HA -0.294 4.366 4.660 -0.000 0.000 0.308 59 W C 2.397 178.799 176.519 -0.195 0.000 1.226 59 W CA 1.678 58.895 57.345 -0.213 0.000 1.253 59 W CB -0.640 28.829 29.460 0.015 0.000 1.146 59 W HN 0.183 8.363 8.180 0.000 0.000 0.507 60 L N 0.059 121.337 121.223 0.093 0.000 1.994 60 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 60 L C 2.804 179.656 176.870 -0.030 0.000 1.071 60 L CA 1.846 56.724 54.840 0.063 0.000 0.745 60 L CB -1.440 40.668 42.059 0.082 0.000 0.892 60 L HN 0.058 8.288 8.230 0.000 0.000 0.431 61 S N -0.510 115.130 115.700 -0.101 0.000 2.420 61 S HA -0.141 4.329 4.470 -0.000 0.000 0.237 61 S C 1.494 175.973 174.600 -0.202 0.000 1.023 61 S CA 1.496 59.616 58.200 -0.133 0.000 0.991 61 S CB -0.580 62.534 63.200 -0.144 0.000 0.792 61 S HN 0.257 8.567 8.310 0.000 0.000 0.488 62 V N 0.173 119.889 119.914 -0.331 0.000 3.621 62 V HA 0.554 4.674 4.120 -0.000 0.000 0.285 62 V C 1.819 177.854 176.094 -0.098 0.000 1.346 62 V CA 0.295 62.410 62.300 -0.308 0.000 1.104 62 V CB -0.677 30.758 31.823 -0.646 0.000 0.913 62 V HN 0.745 8.935 8.190 0.000 0.000 0.432 63 G N 0.199 108.984 108.800 -0.026 0.000 2.428 63 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.199 63 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.199 63 G C 0.544 175.493 174.900 0.081 0.000 1.005 63 G CA -0.034 45.087 45.100 0.034 0.000 0.671 63 G HN 1.000 9.290 8.290 0.000 0.000 0.485 64 A N 0.149 123.059 122.820 0.149 0.000 2.603 64 A HA 0.439 4.759 4.320 -0.000 0.000 0.235 64 A C 0.384 178.022 177.584 0.091 0.000 1.035 64 A CA 1.508 53.630 52.037 0.142 0.000 0.755 64 A CB 0.226 19.355 19.000 0.215 0.000 0.954 64 A HN 0.754 8.904 8.150 0.000 0.000 0.511 65 Q N 2.412 122.247 119.800 0.059 0.000 2.322 65 Q HA 0.531 4.871 4.340 -0.000 0.000 0.265 65 Q C -2.524 173.500 176.000 0.041 0.000 0.985 65 Q CA -1.813 54.020 55.803 0.049 0.000 0.849 65 Q CB 2.293 31.049 28.738 0.031 0.000 1.274 65 Q HN 0.591 8.861 8.270 0.000 0.000 0.449 66 P HA 0.200 4.620 4.420 0.000 0.000 0.286 66 P C -0.635 176.677 177.300 0.021 0.000 1.261 66 P CA -0.444 62.683 63.100 0.046 0.000 0.821 66 P CB 1.389 33.147 31.700 0.095 0.000 1.013 67 T N 1.541 116.098 114.554 0.004 0.000 2.795 67 T HA -0.000 4.350 4.350 -0.000 0.000 0.314 67 T C 1.283 175.974 174.700 -0.014 0.000 1.069 67 T CA 0.204 62.298 62.100 -0.011 0.000 1.071 67 T CB -0.012 68.842 68.868 -0.023 0.000 0.988 67 T HN 0.405 8.645 8.240 0.000 0.000 0.543 68 D N 1.190 121.575 120.400 -0.025 0.000 2.084 68 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 68 D C 2.281 178.556 176.300 -0.040 0.000 0.990 68 D CA 1.442 55.423 54.000 -0.033 0.000 0.826 68 D CB -0.523 40.256 40.800 -0.035 0.000 0.971 68 D HN 0.510 8.880 8.370 0.000 0.000 0.453 69 T N 1.219 115.740 114.554 -0.055 0.000 2.635 69 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 69 T C 2.021 176.667 174.700 -0.090 0.000 1.040 69 T CA 1.886 63.934 62.100 -0.087 0.000 1.156 69 T CB -0.456 68.342 68.868 -0.116 0.000 0.863 69 T HN 0.214 8.454 8.240 0.000 0.000 0.430 70 A N 1.802 124.583 122.820 -0.065 0.000 1.903 70 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 70 A C 2.280 179.871 177.584 0.012 0.000 1.191 70 A CA 2.373 54.386 52.037 -0.039 0.000 0.638 70 A CB -0.758 18.234 19.000 -0.014 0.000 0.823 70 A HN 0.513 8.663 8.150 0.000 0.000 0.451 71 R N -0.558 119.968 120.500 0.044 0.000 2.083 71 R HA -0.191 4.149 4.340 -0.000 0.000 0.237 71 R C 2.449 178.826 176.300 0.128 0.000 1.137 71 R CA 1.764 57.944 56.100 0.132 0.000 0.951 71 R CB -0.376 29.943 30.300 0.031 0.000 0.851 71 R HN 0.578 8.848 8.270 0.000 0.000 0.434 72 R N 0.576 121.089 120.500 0.020 0.000 2.122 72 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 72 R C 2.409 178.708 176.300 -0.001 0.000 1.129 72 R CA 2.321 58.420 56.100 -0.001 0.000 0.925 72 R CB -0.562 29.708 30.300 -0.050 0.000 0.850 72 R HN 0.300 8.570 8.270 0.000 0.000 0.431 73 L N 0.755 121.931 121.223 -0.079 0.000 1.971 73 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 73 L C 2.684 179.523 176.870 -0.052 0.000 1.072 73 L CA 1.574 56.342 54.840 -0.121 0.000 0.758 73 L CB -0.751 41.172 42.059 -0.226 0.000 0.889 73 L HN 0.354 8.584 8.230 0.000 0.000 0.433 74 L N -0.525 120.691 121.223 -0.012 0.000 2.089 74 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 74 L C 2.903 179.771 176.870 -0.004 0.000 1.079 74 L CA 1.460 56.279 54.840 -0.036 0.000 0.758 74 L CB -0.552 41.494 42.059 -0.022 0.000 0.891 74 L HN 0.346 8.576 8.230 0.000 0.000 0.433 75 R N 0.148 120.780 120.500 0.219 0.000 2.062 75 R HA -0.207 4.133 4.340 -0.000 0.000 0.229 75 R C 2.310 178.668 176.300 0.098 0.000 1.128 75 R CA 1.566 57.844 56.100 0.296 0.000 0.960 75 R CB -0.225 30.253 30.300 0.297 0.000 0.855 75 R HN 0.355 8.625 8.270 0.000 0.000 0.432 76 Q N -0.209 119.617 119.800 0.043 0.000 2.368 76 Q HA -0.119 4.221 4.340 -0.000 0.000 0.210 76 Q C 0.851 176.823 176.000 -0.046 0.000 0.982 76 Q CA 1.491 57.294 55.803 0.001 0.000 0.884 76 Q CB 0.029 28.764 28.738 -0.005 0.000 0.933 76 Q HN 0.440 8.710 8.270 0.000 0.000 0.460 77 A N -0.383 122.398 122.820 -0.065 0.000 2.379 77 A HA 0.396 4.716 4.320 -0.000 0.000 0.236 77 A C 1.092 178.621 177.584 -0.091 0.000 1.272 77 A CA 0.400 52.375 52.037 -0.103 0.000 0.886 77 A CB -0.263 18.658 19.000 -0.132 0.000 0.962 77 A HN 0.503 8.653 8.150 0.000 0.000 0.504 78 G N -0.798 107.970 108.800 -0.054 0.000 2.323 78 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.292 78 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.292 78 G C 0.709 175.543 174.900 -0.109 0.000 1.040 78 G CA 0.416 45.490 45.100 -0.043 0.000 0.942 78 G HN 0.632 8.922 8.290 0.000 0.000 0.506 79 V N -1.332 118.441 119.914 -0.235 0.000 2.719 79 V HA 0.069 4.189 4.120 -0.000 0.000 0.252 79 V C 2.157 177.922 176.094 -0.549 0.000 1.065 79 V CA 2.214 64.224 62.300 -0.483 0.000 1.086 79 V CB -0.429 30.912 31.823 -0.805 0.000 0.700 79 V HN 0.503 8.693 8.190 0.000 0.000 0.467 80 F N -0.718 119.225 119.950 -0.011 0.000 2.717 80 F HA 0.325 4.852 4.527 -0.000 0.000 0.297 80 F C 1.307 177.101 175.800 -0.009 0.000 1.113 80 F CA -0.599 57.396 58.000 -0.008 0.000 1.319 80 F CB -0.107 38.887 39.000 -0.010 0.000 1.097 80 F HN -0.126 8.174 8.300 0.000 0.000 0.595 81 R N 3.036 123.625 120.500 0.147 0.000 2.494 81 R HA -0.095 4.245 4.340 -0.000 0.000 0.291 81 R C 0.943 177.274 176.300 0.053 0.000 0.953 81 R CA 0.571 56.721 56.100 0.084 0.000 1.098 81 R CB 0.443 30.771 30.300 0.046 0.000 0.911 81 R HN 0.545 8.815 8.270 0.000 0.000 0.407 82 Q N 2.419 122.248 119.800 0.048 0.000 2.423 82 Q HA 0.087 4.427 4.340 -0.000 0.000 0.231 82 Q C -0.232 175.780 176.000 0.020 0.000 0.894 82 Q CA -0.608 55.215 55.803 0.032 0.000 0.938 82 Q CB 0.086 28.846 28.738 0.036 0.000 1.079 82 Q HN 0.578 8.848 8.270 0.000 0.000 0.552 83 E N 0.000 120.212 120.200 0.020 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.707 29.700 0.012 0.000 0.812 83 E HN 0.000 8.360 8.360 0.000 0.000 0.440