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 1x59_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAE RAALEELVKL QGERVRGLKQ QKASAELIEE EVAKLLKLKA DATA SEQUENCE QLGPDESKQK FVLKTPKSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.897 174.900 -0.004 0.000 0.000 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.000 2 S N 1.182 116.880 115.700 -0.004 0.000 2.620 2 S HA 0.278 4.744 4.470 -0.005 0.000 0.244 2 S C -1.869 172.729 174.600 -0.004 0.000 1.192 2 S CA -0.178 58.019 58.200 -0.005 0.000 1.148 2 S CB 1.091 64.288 63.200 -0.005 0.000 1.106 2 S HN -0.080 8.228 8.310 -0.004 0.000 0.474 3 S N 3.247 118.944 115.700 -0.004 0.000 2.588 3 S HA 0.167 4.635 4.470 -0.004 0.000 0.269 3 S C -0.726 173.872 174.600 -0.004 0.000 1.157 3 S CA -0.034 58.164 58.200 -0.004 0.000 0.824 3 S CB 1.230 64.428 63.200 -0.003 0.000 1.126 3 S HN 0.042 8.349 8.310 -0.005 0.000 0.464 4 G N 2.725 111.523 108.800 -0.003 0.000 2.781 4 G HA2 -0.073 3.885 3.960 -0.003 0.000 0.683 4 G HA3 -0.073 3.942 3.960 -0.003 -0.057 0.683 4 G C -1.555 173.342 174.900 -0.004 0.000 1.390 4 G CA -0.467 44.631 45.100 -0.003 0.000 0.850 4 G HN 0.073 8.361 8.290 -0.003 0.000 0.557 5 S N 1.062 116.760 115.700 -0.004 0.000 2.668 5 S HA -0.030 4.438 4.470 -0.004 0.000 0.277 5 S C -0.112 174.486 174.600 -0.004 0.000 1.170 5 S CA -0.367 57.831 58.200 -0.004 0.000 0.994 5 S CB 2.143 65.341 63.200 -0.004 0.000 1.051 5 S HN -0.208 8.100 8.310 -0.003 0.000 0.484 6 S N 1.312 117.010 115.700 -0.004 0.000 3.477 6 S HA -0.213 4.255 4.470 -0.004 0.000 0.357 6 S C -0.232 174.366 174.600 -0.003 0.000 1.083 6 S CA 0.121 58.319 58.200 -0.004 0.000 1.042 6 S CB 0.120 63.318 63.200 -0.003 0.000 0.911 6 S HN 0.398 8.706 8.310 -0.005 0.000 0.490 7 G N -0.288 108.510 108.800 -0.003 0.000 2.343 7 G HA2 -0.059 3.900 3.960 -0.003 0.000 0.254 7 G HA3 -0.059 4.100 3.960 -0.003 -0.201 0.254 7 G C -0.256 174.642 174.900 -0.003 0.000 1.277 7 G CA -0.557 44.541 45.100 -0.003 0.000 0.909 7 G HN -0.233 8.015 8.290 -0.003 0.039 0.502 8 M N 6.819 126.417 119.600 -0.003 0.000 2.123 8 M HA -0.288 4.190 4.480 -0.003 0.000 0.263 8 M C 0.879 177.177 176.300 -0.003 0.000 1.069 8 M CA 3.641 58.939 55.300 -0.003 0.000 1.133 8 M CB -0.064 32.535 32.600 -0.002 0.000 1.356 8 M HN 0.558 8.846 8.290 -0.002 0.000 0.415 9 A N -1.056 121.762 122.820 -0.002 0.000 1.902 9 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 9 A C 1.793 179.376 177.584 -0.003 0.000 1.181 9 A CA 3.273 55.309 52.037 -0.002 0.000 0.623 9 A CB -1.345 17.653 19.000 -0.002 0.000 0.818 9 A HN 0.178 8.326 8.150 -0.002 0.000 0.443 10 E N -1.673 118.526 120.200 -0.003 0.000 2.077 10 E HA -0.309 4.039 4.350 -0.003 0.000 0.193 10 E C 2.497 179.095 176.600 -0.004 0.000 0.989 10 E CA 3.864 60.262 56.400 -0.003 0.000 0.800 10 E CB -0.415 29.283 29.700 -0.003 0.000 0.746 10 E HN 0.383 8.742 8.360 -0.003 0.000 0.452 11 R N -0.323 120.175 120.500 -0.004 0.000 2.075 11 R HA -0.432 3.906 4.340 -0.005 0.000 0.232 11 R C 1.887 178.185 176.300 -0.004 0.000 1.126 11 R CA 3.426 59.524 56.100 -0.004 0.000 0.963 11 R CB -0.176 30.121 30.300 -0.004 0.000 0.858 11 R HN -0.446 7.729 8.270 -0.004 0.093 0.435 12 A N -1.239 121.579 122.820 -0.003 0.000 1.908 12 A HA -0.265 4.053 4.320 -0.003 0.000 0.218 12 A C 1.966 179.548 177.584 -0.003 0.000 1.181 12 A CA 3.029 55.064 52.037 -0.003 0.000 0.627 12 A CB -0.922 18.076 19.000 -0.003 0.000 0.818 12 A HN 0.355 8.504 8.150 -0.003 0.000 0.445 13 A N -1.600 121.218 122.820 -0.003 0.000 1.969 13 A HA -0.248 4.071 4.320 -0.003 0.000 0.218 13 A C 2.100 179.682 177.584 -0.003 0.000 1.169 13 A CA 2.555 54.590 52.037 -0.003 0.000 0.635 13 A CB -0.529 18.469 19.000 -0.003 0.000 0.810 13 A HN 0.033 8.182 8.150 -0.003 0.000 0.445 14 L N -1.436 119.784 121.223 -0.004 0.000 2.027 14 L HA -0.402 3.935 4.340 -0.004 0.000 0.206 14 L C 2.333 179.200 176.870 -0.005 0.000 1.074 14 L CA 3.047 57.884 54.840 -0.004 0.000 0.745 14 L CB -0.106 41.950 42.059 -0.005 0.000 0.898 14 L HN -0.059 8.061 8.230 -0.004 0.108 0.433 15 E N -1.614 118.584 120.200 -0.004 0.000 2.153 15 E HA -0.398 3.949 4.350 -0.005 0.000 0.194 15 E C 2.504 179.101 176.600 -0.004 0.000 0.988 15 E CA 3.305 59.702 56.400 -0.004 0.000 0.811 15 E CB -0.615 29.083 29.700 -0.004 0.000 0.746 15 E HN 0.324 8.573 8.360 -0.004 0.109 0.466 16 E N 0.389 120.587 120.200 -0.003 0.000 2.058 16 E HA -0.297 4.051 4.350 -0.003 0.000 0.194 16 E C 2.378 178.976 176.600 -0.003 0.000 0.997 16 E CA 3.169 59.567 56.400 -0.003 0.000 0.801 16 E CB -0.132 29.566 29.700 -0.003 0.000 0.746 16 E HN -0.077 8.100 8.360 -0.003 0.181 0.450 17 L N -1.746 119.475 121.223 -0.003 0.000 2.042 17 L HA -0.420 3.919 4.340 -0.003 0.000 0.210 17 L C 2.223 179.090 176.870 -0.004 0.000 1.076 17 L CA 3.199 58.037 54.840 -0.003 0.000 0.749 17 L CB -0.362 41.694 42.059 -0.004 0.000 0.893 17 L HN -0.482 7.660 8.230 -0.004 0.086 0.432 18 V N -0.791 119.120 119.914 -0.004 0.000 2.255 18 V HA -0.618 3.499 4.120 -0.005 0.000 0.247 18 V C 1.934 178.026 176.094 -0.004 0.000 1.051 18 V CA 4.229 66.526 62.300 -0.004 0.000 1.018 18 V CB -1.004 30.816 31.823 -0.005 0.000 0.641 18 V HN 0.177 8.296 8.190 -0.004 0.069 0.445 19 K N 0.366 120.764 120.400 -0.003 0.000 1.991 19 K HA -0.324 3.994 4.320 -0.003 0.000 0.212 19 K C 2.593 179.192 176.600 -0.003 0.000 1.049 19 K CA 3.653 59.939 56.287 -0.003 0.000 0.932 19 K CB -0.066 32.433 32.500 -0.003 0.000 0.717 19 K HN -0.024 8.117 8.250 -0.003 0.107 0.441 20 L N -2.012 119.210 121.223 -0.003 0.000 2.083 20 L HA -0.284 4.055 4.340 -0.002 0.000 0.209 20 L C 2.462 179.331 176.870 -0.002 0.000 1.083 20 L CA 3.198 58.037 54.840 -0.002 0.000 0.752 20 L CB -1.054 41.004 42.059 -0.002 0.000 0.899 20 L HN 0.477 8.601 8.230 -0.003 0.105 0.433 21 Q N 0.280 120.078 119.800 -0.003 0.000 2.050 21 Q HA -0.308 4.031 4.340 -0.003 0.000 0.202 21 Q C 2.672 178.670 176.000 -0.003 0.000 0.980 21 Q CA 3.210 59.011 55.803 -0.003 0.000 0.840 21 Q CB -0.580 28.156 28.738 -0.003 0.000 0.898 21 Q HN 0.641 8.800 8.270 -0.003 0.110 0.424 22 G N -1.506 107.292 108.800 -0.003 0.000 2.408 22 G HA2 -0.297 3.662 3.960 -0.003 0.000 0.217 22 G HA3 -0.297 3.662 3.960 -0.003 0.000 0.217 22 G C 1.632 176.531 174.900 -0.002 0.000 1.150 22 G CA 1.695 46.794 45.100 -0.003 0.000 0.776 22 G HN 0.225 8.405 8.290 -0.003 0.107 0.542 23 E N 2.122 122.321 120.200 -0.002 0.000 2.047 23 E HA -0.335 4.014 4.350 -0.002 0.000 0.191 23 E C 1.959 178.558 176.600 -0.002 0.000 0.987 23 E CA 3.062 59.461 56.400 -0.002 0.000 0.799 23 E CB -0.081 29.618 29.700 -0.002 0.000 0.752 23 E HN 0.236 8.486 8.360 -0.002 0.108 0.449 24 R N 0.107 120.606 120.500 -0.002 0.000 2.083 24 R HA -0.404 3.935 4.340 -0.001 0.000 0.237 24 R C 2.289 178.588 176.300 -0.001 0.000 1.137 24 R CA 3.829 59.928 56.100 -0.002 0.000 0.951 24 R CB -0.176 30.123 30.300 -0.002 0.000 0.851 24 R HN 0.146 8.303 8.270 -0.002 0.112 0.434 25 V N -0.694 119.219 119.914 -0.002 0.000 2.324 25 V HA -0.497 3.623 4.120 -0.001 0.000 0.250 25 V C 1.646 177.739 176.094 -0.001 0.000 1.060 25 V CA 4.229 66.528 62.300 -0.002 0.000 1.042 25 V CB -0.679 31.143 31.823 -0.002 0.000 0.650 25 V HN 0.388 8.577 8.190 -0.002 0.000 0.450 26 R N -0.419 120.080 120.500 -0.001 0.000 2.073 26 R HA -0.345 3.995 4.340 -0.001 0.000 0.234 26 R C 2.294 178.593 176.300 -0.001 0.000 1.134 26 R CA 3.621 59.721 56.100 -0.001 0.000 0.952 26 R CB -0.376 29.923 30.300 -0.001 0.000 0.850 26 R HN -0.331 7.847 8.270 -0.001 0.091 0.433 27 G N -0.852 107.947 108.800 -0.001 0.000 2.491 27 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.218 27 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.218 27 G C 1.390 176.289 174.900 -0.001 0.000 1.180 27 G CA 2.064 47.163 45.100 -0.001 0.000 0.774 27 G HN 0.213 8.503 8.290 -0.001 0.000 0.562 28 L N 1.132 122.354 121.223 -0.001 0.000 2.042 28 L HA -0.483 4.037 4.340 -0.001 -0.179 0.210 28 L C 2.423 179.293 176.870 -0.001 0.000 1.076 28 L CA 2.848 57.687 54.840 -0.001 0.000 0.749 28 L CB -0.416 41.642 42.059 -0.001 0.000 0.893 28 L HN 0.427 8.482 8.230 -0.001 0.174 0.432 29 K N -2.142 118.257 120.400 -0.001 0.000 2.057 29 K HA -0.387 3.933 4.320 -0.000 0.000 0.207 29 K C 3.069 179.668 176.600 -0.000 0.000 1.049 29 K CA 3.424 59.711 56.287 -0.000 0.000 0.931 29 K CB -0.474 32.025 32.500 -0.000 0.000 0.714 29 K HN -0.192 8.057 8.250 -0.001 0.000 0.440 30 Q N -0.475 119.325 119.800 -0.000 0.000 2.079 30 Q HA -0.294 4.045 4.340 -0.000 0.000 0.200 30 Q C 1.290 177.290 176.000 -0.000 0.000 0.974 30 Q CA 2.709 58.512 55.803 -0.000 0.000 0.840 30 Q CB 0.158 28.896 28.738 -0.000 0.000 0.898 30 Q HN -0.452 7.740 8.270 -0.001 0.078 0.430 31 Q N -4.136 115.664 119.800 -0.000 0.000 2.444 31 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 31 Q C -0.235 175.765 176.000 -0.000 0.000 0.948 31 Q CA 0.076 55.879 55.803 -0.000 0.000 0.946 31 Q CB 0.209 28.947 28.738 -0.000 0.000 1.027 31 Q HN -0.246 7.831 8.270 -0.000 0.193 0.513 32 K N -3.516 116.884 120.400 -0.000 0.000 3.311 32 K HA -0.417 3.903 4.320 -0.000 0.000 0.270 32 K C -0.889 175.711 176.600 -0.000 0.000 0.927 32 K CA 0.471 56.758 56.287 -0.000 0.000 0.706 32 K CB -2.926 29.574 32.500 -0.000 0.000 1.418 32 K HN -0.540 7.606 8.250 -0.000 0.103 0.459 33 A N -0.833 121.987 122.820 -0.000 0.000 2.310 33 A HA -0.053 4.267 4.320 -0.000 0.000 0.260 33 A C -0.375 177.209 177.584 -0.000 0.000 1.112 33 A CA -0.132 51.905 52.037 -0.000 0.000 0.804 33 A CB 0.985 19.985 19.000 -0.001 0.000 1.081 33 A HN -0.332 7.817 8.150 -0.000 0.000 0.499 34 S N 0.095 115.795 115.700 -0.000 0.000 2.673 34 S HA -0.222 4.248 4.470 -0.000 0.000 0.308 34 S C 1.260 175.860 174.600 -0.000 0.000 1.246 34 S CA 0.152 58.352 58.200 -0.000 0.000 1.077 34 S CB 0.329 63.529 63.200 -0.000 0.000 0.814 34 S HN -0.015 8.294 8.310 -0.000 0.000 0.503 35 A N 6.654 129.473 122.820 -0.000 0.000 2.024 35 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 35 A C 1.927 179.511 177.584 -0.000 0.000 1.164 35 A CA 2.991 55.028 52.037 -0.000 0.000 0.643 35 A CB -0.335 18.665 19.000 0.000 0.000 0.806 35 A HN 0.680 8.830 8.150 -0.000 0.000 0.451 36 E N -2.484 117.716 120.200 -0.000 0.000 2.208 36 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 36 E C 1.486 178.086 176.600 -0.001 0.000 0.988 36 E CA 2.307 58.707 56.400 -0.000 0.000 0.828 36 E CB -0.318 29.381 29.700 -0.000 0.000 0.763 36 E HN 0.385 8.729 8.360 -0.000 0.017 0.478 37 L N -0.779 120.444 121.223 -0.001 0.000 2.102 37 L HA -0.162 4.177 4.340 -0.001 0.000 0.202 37 L C 1.159 178.028 176.870 -0.001 0.000 1.076 37 L CA 2.637 57.477 54.840 -0.001 0.000 0.761 37 L CB 0.557 42.615 42.059 -0.001 0.000 0.921 37 L HN -0.742 7.324 8.230 -0.001 0.164 0.444 38 I N 0.038 120.607 120.570 -0.001 0.000 2.087 38 I HA -0.765 3.405 4.170 -0.001 0.000 0.240 38 I C 1.911 178.027 176.117 -0.001 0.000 1.054 38 I CA 5.017 66.317 61.300 -0.001 0.000 1.311 38 I CB -0.280 37.720 38.000 -0.001 0.000 1.024 38 I HN 0.055 8.264 8.210 -0.001 0.000 0.402 39 E N -2.469 117.730 120.200 -0.001 0.000 2.265 39 E HA -0.371 3.978 4.350 -0.001 0.000 0.196 39 E C 2.803 179.402 176.600 -0.001 0.000 0.996 39 E CA 3.093 59.493 56.400 -0.001 0.000 0.832 39 E CB -0.312 29.387 29.700 -0.001 0.000 0.756 39 E HN -0.295 8.065 8.360 -0.001 0.000 0.491 40 E N -0.498 119.701 120.200 -0.001 0.000 2.076 40 E HA -0.182 4.167 4.350 -0.002 0.000 0.190 40 E C 2.589 179.188 176.600 -0.002 0.000 0.979 40 E CA 2.533 58.932 56.400 -0.002 0.000 0.807 40 E CB -0.355 29.344 29.700 -0.001 0.000 0.761 40 E HN -0.530 7.680 8.360 -0.001 0.150 0.454 41 E N -0.272 119.927 120.200 -0.002 0.000 2.208 41 E HA -0.165 4.183 4.350 -0.002 0.000 0.193 41 E C 2.937 179.535 176.600 -0.003 0.000 0.988 41 E CA 2.493 58.892 56.400 -0.002 0.000 0.828 41 E CB -0.056 29.643 29.700 -0.002 0.000 0.763 41 E HN 0.232 8.591 8.360 -0.002 0.000 0.478 42 V N 0.406 120.318 119.914 -0.002 0.000 2.453 42 V HA -0.388 3.730 4.120 -0.003 0.000 0.247 42 V C 1.481 177.573 176.094 -0.003 0.000 1.048 42 V CA 3.828 66.126 62.300 -0.003 0.000 1.049 42 V CB -0.305 31.517 31.823 -0.002 0.000 0.672 42 V HN 0.421 8.509 8.190 -0.002 0.101 0.457 43 A N -0.161 122.658 122.820 -0.003 0.000 1.930 43 A HA -0.301 4.016 4.320 -0.004 0.000 0.217 43 A C 1.754 179.335 177.584 -0.005 0.000 1.175 43 A CA 3.448 55.482 52.037 -0.004 0.000 0.627 43 A CB -0.815 18.183 19.000 -0.003 0.000 0.815 43 A HN -0.124 7.839 8.150 -0.003 0.186 0.443 44 K N -1.116 119.281 120.400 -0.004 0.000 2.097 44 K HA -0.296 4.021 4.320 -0.005 0.000 0.206 44 K C 1.995 178.592 176.600 -0.005 0.000 1.049 44 K CA 3.160 59.444 56.287 -0.005 0.000 0.933 44 K CB -0.143 32.355 32.500 -0.004 0.000 0.717 44 K HN -0.169 8.079 8.250 -0.003 0.000 0.442 45 L N 0.132 121.352 121.223 -0.005 0.000 2.131 45 L HA -0.277 4.059 4.340 -0.005 0.000 0.210 45 L C 1.355 178.221 176.870 -0.007 0.000 1.092 45 L CA 3.004 57.841 54.840 -0.005 0.000 0.759 45 L CB -0.297 41.760 42.059 -0.004 0.000 0.903 45 L HN -0.262 7.785 8.230 -0.004 0.181 0.435 46 L N -1.286 119.933 121.223 -0.007 0.000 2.005 46 L HA -0.513 3.822 4.340 -0.009 0.000 0.207 46 L C 1.892 178.756 176.870 -0.010 0.000 1.072 46 L CA 3.315 58.149 54.840 -0.009 0.000 0.744 46 L CB -0.535 41.519 42.059 -0.008 0.000 0.895 46 L HN -0.026 8.089 8.230 -0.006 0.112 0.433 47 K N -0.753 119.642 120.400 -0.009 0.000 2.001 47 K HA -0.425 3.888 4.320 -0.011 0.000 0.214 47 K C 2.558 179.152 176.600 -0.010 0.000 1.050 47 K CA 3.427 59.708 56.287 -0.010 0.000 0.934 47 K CB -0.113 32.383 32.500 -0.008 0.000 0.718 47 K HN -0.057 8.080 8.250 -0.008 0.109 0.443 48 L N -2.635 118.583 121.223 -0.009 0.000 1.989 48 L HA -0.441 3.894 4.340 -0.008 0.000 0.211 48 L C 2.275 179.140 176.870 -0.010 0.000 1.071 48 L CA 3.100 57.935 54.840 -0.008 0.000 0.749 48 L CB -0.135 41.920 42.059 -0.007 0.000 0.890 48 L HN 0.053 8.278 8.230 -0.008 0.000 0.431 49 K N -1.001 119.393 120.400 -0.010 0.000 2.103 49 K HA -0.408 3.906 4.320 -0.011 0.000 0.207 49 K C 1.839 178.430 176.600 -0.015 0.000 1.048 49 K CA 3.349 59.630 56.287 -0.011 0.000 0.930 49 K CB -0.257 32.236 32.500 -0.011 0.000 0.716 49 K HN -0.605 7.639 8.250 -0.009 0.000 0.444 50 A N -4.274 118.536 122.820 -0.016 0.000 2.239 50 A HA -0.099 4.207 4.320 -0.024 0.000 0.209 50 A C 1.488 179.060 177.584 -0.019 0.000 1.171 50 A CA 1.876 53.901 52.037 -0.021 0.000 0.768 50 A CB -1.076 17.911 19.000 -0.022 0.000 0.790 50 A HN -0.122 7.927 8.150 -0.015 0.093 0.478 51 Q N -1.767 118.024 119.800 -0.016 0.000 2.226 51 Q HA -0.034 4.296 4.340 -0.015 0.000 0.199 51 Q C 1.873 177.865 176.000 -0.013 0.000 0.945 51 Q CA 1.538 57.333 55.803 -0.014 0.000 0.861 51 Q CB 0.670 29.401 28.738 -0.011 0.000 0.953 51 Q HN -0.306 7.757 8.270 -0.014 0.199 0.490 52 L N -2.945 118.271 121.223 -0.012 0.000 1.989 52 L HA -0.203 4.131 4.340 -0.010 0.000 0.211 52 L C 1.128 177.990 176.870 -0.014 0.000 1.071 52 L CA 1.596 56.429 54.840 -0.012 0.000 0.749 52 L CB 0.453 42.505 42.059 -0.010 0.000 0.890 52 L HN -0.469 7.754 8.230 -0.012 0.000 0.431 53 G N -2.893 105.897 108.800 -0.017 0.000 2.721 53 G HA2 -0.167 3.778 3.960 -0.025 0.000 0.462 53 G HA3 -0.167 3.781 3.960 -0.019 0.000 0.462 53 G C -2.174 172.715 174.900 -0.019 0.000 1.062 53 G CA -1.068 44.020 45.100 -0.020 0.000 1.233 53 G HN 0.032 8.312 8.290 -0.017 0.000 0.545 54 P HA 0.255 4.667 4.420 -0.014 0.000 0.274 54 P C -1.282 176.007 177.300 -0.017 0.000 1.256 54 P CA -0.965 62.125 63.100 -0.017 0.000 0.795 54 P CB 0.771 32.460 31.700 -0.017 0.000 1.038 55 D N -0.041 120.352 120.400 -0.013 0.000 2.372 55 D HA -0.028 4.606 4.640 -0.011 0.000 0.243 55 D C 0.683 176.976 176.300 -0.012 0.000 1.121 55 D CA 0.106 54.100 54.000 -0.010 0.000 0.898 55 D CB 0.741 41.537 40.800 -0.006 0.000 1.202 55 D HN 0.022 8.385 8.370 -0.011 0.000 0.428 56 E N 2.553 122.747 120.200 -0.010 0.000 2.222 56 E HA -0.080 4.260 4.350 -0.016 0.000 0.312 56 E C -0.331 176.268 176.600 -0.002 0.000 1.263 56 E CA 0.090 56.484 56.400 -0.009 0.000 1.356 56 E CB -1.431 28.266 29.700 -0.005 0.000 1.180 56 E HN 0.529 8.884 8.360 -0.008 0.000 0.494 57 S N 4.013 119.712 115.700 -0.003 0.000 3.900 57 S HA -0.038 4.434 4.470 0.004 0.000 0.248 57 S C -0.878 173.727 174.600 0.007 0.000 1.310 57 S CA 0.076 58.277 58.200 0.002 0.000 0.915 57 S CB -0.685 62.515 63.200 -0.000 0.000 1.588 57 S HN -0.120 8.123 8.310 -0.007 0.063 0.472 58 K N 3.375 123.783 120.400 0.013 0.000 5.226 58 K HA -0.331 4.004 4.320 0.025 0.000 0.572 58 K C -1.058 175.561 176.600 0.031 0.000 2.579 58 K CA 0.661 56.962 56.287 0.023 0.000 2.030 58 K CB 0.474 32.987 32.500 0.022 0.000 2.527 58 K HN -0.014 8.190 8.250 0.011 0.053 0.150 59 Q N 1.288 121.121 119.800 0.054 0.000 2.524 59 Q HA 0.024 4.408 4.340 0.073 0.000 0.246 59 Q C -0.844 175.210 176.000 0.090 0.000 1.063 59 Q CA 1.138 56.997 55.803 0.093 0.000 0.945 59 Q CB 0.755 29.585 28.738 0.153 0.000 1.292 59 Q HN 0.223 8.525 8.270 0.054 0.000 0.518 60 K N -0.739 119.734 120.400 0.123 0.000 2.868 60 K HA 0.010 4.382 4.320 0.087 0.000 0.217 60 K C -1.124 175.597 176.600 0.202 0.000 1.712 60 K CA -0.203 56.141 56.287 0.095 0.000 1.134 60 K CB 0.908 33.416 32.500 0.013 0.000 2.040 60 K HN 0.040 8.397 8.250 0.177 0.000 0.487 61 F N -0.821 119.129 119.950 -0.000 0.000 3.100 61 F HA -0.225 4.302 4.527 -0.000 0.000 0.284 61 F C -1.353 174.447 175.800 -0.000 0.000 0.875 61 F CA 0.308 58.307 58.000 -0.000 0.000 1.039 61 F CB -1.201 37.799 39.000 -0.000 0.000 1.111 61 F HN -0.328 7.915 8.300 -0.096 0.000 0.575 62 V N -0.120 119.855 119.914 0.101 0.000 2.540 62 V HA -0.211 3.954 4.120 0.075 0.000 0.297 62 V C 0.800 176.921 176.094 0.047 0.000 1.024 62 V CA 0.513 62.850 62.300 0.062 0.000 1.105 62 V CB 0.077 31.917 31.823 0.029 0.000 0.938 62 V HN -0.506 7.681 8.190 0.052 0.034 0.482 63 L N 9.537 130.794 121.223 0.057 0.000 2.468 63 L HA 0.016 4.387 4.340 0.052 0.000 0.253 63 L C -0.105 176.777 176.870 0.019 0.000 1.237 63 L CA 1.272 56.139 54.840 0.045 0.000 0.823 63 L CB 0.597 42.685 42.059 0.048 0.000 1.124 63 L HN 0.109 8.375 8.230 0.060 0.000 0.504 64 K N -1.331 119.077 120.400 0.014 0.000 2.466 64 K HA 0.290 4.613 4.320 0.005 0.000 0.260 64 K C -0.867 175.738 176.600 0.008 0.000 1.011 64 K CA -1.104 55.187 56.287 0.005 0.000 0.871 64 K CB 1.235 33.732 32.500 -0.004 0.000 1.404 64 K HN -0.043 8.220 8.250 0.020 0.000 0.450 65 T N -1.179 113.377 114.554 0.005 0.000 2.791 65 T HA 0.008 4.362 4.350 0.006 0.000 0.323 65 T C -0.220 174.483 174.700 0.004 0.000 1.082 65 T CA -1.285 60.817 62.100 0.004 0.000 1.084 65 T CB -0.576 68.293 68.868 0.002 0.000 0.992 65 T HN 0.226 8.468 8.240 0.002 0.000 0.547 66 P HA -0.040 4.384 4.420 0.006 0.000 0.263 66 P C -1.161 176.141 177.300 0.002 0.000 1.601 66 P CA 0.004 63.107 63.100 0.005 0.000 1.161 66 P CB -1.056 30.648 31.700 0.005 0.000 1.730 67 K N 1.992 122.392 120.400 0.001 0.000 3.451 67 K HA -0.435 3.883 4.320 -0.003 0.000 0.273 67 K C 0.215 176.814 176.600 -0.002 0.000 0.944 67 K CA 0.475 56.761 56.287 -0.001 0.000 0.734 67 K CB -2.061 30.439 32.500 -0.001 0.000 1.437 67 K HN 0.082 8.305 8.250 0.002 0.028 0.454 68 S N -1.636 114.063 115.700 -0.002 0.000 2.400 68 S HA -0.205 4.265 4.470 -0.001 0.000 0.232 68 S C 1.159 175.757 174.600 -0.003 0.000 1.025 68 S CA 1.485 59.684 58.200 -0.002 0.000 0.993 68 S CB 0.395 63.594 63.200 -0.002 0.000 0.808 68 S HN -0.176 8.132 8.310 -0.002 0.000 0.478 69 G N 1.601 110.398 108.800 -0.005 0.000 2.371 69 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.299 69 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.299 69 G C -1.642 173.255 174.900 -0.005 0.000 1.014 69 G CA -0.286 44.810 45.100 -0.005 0.000 1.097 69 G HN 0.174 8.444 8.290 -0.006 0.017 0.512 70 P HA 0.037 4.455 4.420 -0.004 0.000 0.271 70 P C -0.942 176.355 177.300 -0.005 0.000 1.380 70 P CA -0.378 62.719 63.100 -0.005 0.000 0.992 70 P CB 0.018 31.715 31.700 -0.005 0.000 1.230 71 S N 4.063 119.760 115.700 -0.005 0.000 2.397 71 S HA 0.054 4.521 4.470 -0.005 0.000 0.261 71 S C -0.313 174.285 174.600 -0.004 0.000 1.187 71 S CA -0.103 58.095 58.200 -0.004 0.000 1.023 71 S CB 0.933 64.131 63.200 -0.004 0.000 1.103 71 S HN 0.172 8.480 8.310 -0.004 0.000 0.474 72 S N -2.141 113.557 115.700 -0.004 0.000 2.611 72 S HA 0.195 4.664 4.470 -0.003 0.000 0.268 72 S C -1.481 173.117 174.600 -0.003 0.000 1.156 72 S CA -0.812 57.386 58.200 -0.003 0.000 0.817 72 S CB 0.829 64.027 63.200 -0.003 0.000 1.122 72 S HN 0.023 8.331 8.310 -0.003 0.000 0.466 73 G N 0.000 108.799 108.800 -0.002 0.000 5.446 73 G HA2 0.000 nan 3.960 nan 0.000 0.244 73 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 73 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 73 G HN 0.000 8.289 8.290 -0.002 0.000 0.925