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 2hgr_1_S 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.272 176.300 -0.047 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 V N 6.206 126.079 119.914 -0.068 0.000 2.546 2 V HA 0.769 4.889 4.120 0.000 0.000 0.284 2 V C -0.355 175.676 176.094 -0.105 0.000 1.050 2 V CA 0.375 62.606 62.300 -0.114 0.000 0.981 2 V CB 0.967 32.683 31.823 -0.178 0.000 0.990 2 V HN 0.889 9.079 8.190 -0.000 0.000 0.474 3 K N 6.947 127.277 120.400 -0.116 0.000 2.507 3 K HA 0.658 4.978 4.320 0.000 0.000 0.284 3 K C -1.538 175.017 176.600 -0.076 0.000 1.038 3 K CA -1.022 55.219 56.287 -0.077 0.000 0.903 3 K CB 1.917 34.395 32.500 -0.036 0.000 1.531 3 K HN 0.538 8.788 8.250 -0.000 0.000 0.430 4 I N -1.101 119.454 120.570 -0.026 0.000 2.545 4 I HA 0.640 4.810 4.170 0.000 0.000 0.292 4 I C -0.503 175.621 176.117 0.012 0.000 1.040 4 I CA -0.752 60.550 61.300 0.003 0.000 1.068 4 I CB 1.501 39.524 38.000 0.038 0.000 1.251 4 I HN 0.932 9.142 8.210 -0.000 0.000 0.424 5 R N 5.067 125.575 120.500 0.013 0.000 3.061 5 R HA 0.649 4.989 4.340 0.000 0.000 0.265 5 R C -1.707 174.597 176.300 0.007 0.000 1.003 5 R CA -0.916 55.187 56.100 0.005 0.000 0.871 5 R CB 1.069 31.372 30.300 0.005 0.000 1.458 5 R HN 0.591 8.861 8.270 -0.000 0.000 0.431 6 L N -1.439 119.795 121.223 0.019 0.000 2.304 6 L HA 0.958 5.298 4.340 0.000 0.000 0.268 6 L C -0.513 176.414 176.870 0.096 0.000 1.010 6 L CA -1.005 53.874 54.840 0.065 0.000 0.813 6 L CB 1.114 43.261 42.059 0.145 0.000 1.315 6 L HN 0.859 9.089 8.230 -0.000 0.000 0.445 7 A N 1.324 124.150 122.820 0.010 0.000 2.331 7 A HA 0.658 4.978 4.320 0.000 0.000 0.320 7 A C -0.381 177.131 177.584 -0.120 0.000 1.138 7 A CA -0.658 51.398 52.037 0.031 0.000 0.790 7 A CB 1.117 20.203 19.000 0.142 0.000 1.206 7 A HN 0.678 8.828 8.150 -0.000 0.000 0.470 8 R N 3.410 123.829 120.500 -0.135 0.000 2.196 8 R HA 0.487 4.827 4.340 0.000 0.000 0.340 8 R C -1.439 174.898 176.300 0.062 0.000 1.043 8 R CA -0.225 55.562 56.100 -0.522 0.000 0.883 8 R CB -0.634 29.358 30.300 -0.512 0.000 1.078 8 R HN 0.706 8.976 8.270 -0.000 0.000 0.462 9 F N 1.002 120.721 119.950 -0.386 0.000 2.611 9 F HA 0.591 5.118 4.527 0.000 0.000 0.374 9 F C 1.590 177.226 175.800 -0.274 0.000 1.110 9 F CA -0.417 57.432 58.000 -0.251 0.000 1.090 9 F CB 1.884 40.770 39.000 -0.190 0.000 1.388 9 F HN 0.614 8.914 8.300 -0.000 0.000 0.501 10 G N 0.592 109.336 108.800 -0.092 0.000 2.780 10 G HA2 0.044 4.004 3.960 0.000 0.000 0.237 10 G HA3 0.044 4.004 3.960 0.000 0.000 0.237 10 G C -0.118 174.671 174.900 -0.186 0.000 1.965 10 G CA 0.388 45.272 45.100 -0.360 0.000 1.577 10 G HN 1.591 9.881 8.290 -0.000 0.000 0.543 11 S N -1.293 114.349 115.700 -0.096 0.000 3.809 11 S HA 0.246 4.716 4.470 0.000 0.000 0.271 11 S C -0.582 173.990 174.600 -0.046 0.000 1.188 11 S CA 0.658 58.816 58.200 -0.071 0.000 1.861 11 S CB 0.060 63.218 63.200 -0.069 0.000 1.411 11 S HN 1.699 10.009 8.310 -0.000 0.000 0.257 12 K N 2.136 122.506 120.400 -0.051 0.000 2.383 12 K HA 0.491 4.811 4.320 0.000 0.000 0.286 12 K C 0.443 177.042 176.600 -0.001 0.000 1.051 12 K CA 0.763 56.986 56.287 -0.107 0.000 0.974 12 K CB -0.738 31.685 32.500 -0.129 0.000 0.968 12 K HN 0.691 8.941 8.250 -0.000 0.000 0.475 13 H N 0.351 119.445 119.070 0.040 0.000 4.210 13 H HA -0.282 4.274 4.556 0.000 0.000 0.165 13 H C -0.759 174.627 175.328 0.098 0.000 0.866 13 H CA 1.721 57.805 56.048 0.060 0.000 1.239 13 H CB -1.746 28.047 29.762 0.052 0.000 0.978 13 H HN 0.779 9.059 8.280 -0.000 0.000 0.391 14 N N 1.371 120.208 118.700 0.227 0.000 2.511 14 N HA 0.374 5.114 4.740 0.000 0.000 0.249 14 N C -3.134 172.596 175.510 0.367 0.000 0.971 14 N CA -1.625 51.623 53.050 0.329 0.000 0.938 14 N CB 2.206 40.925 38.487 0.387 0.000 1.131 14 N HN -0.041 8.339 8.380 -0.000 0.000 0.505 15 P HA 0.334 4.754 4.420 -0.000 0.000 0.301 15 P C -1.476 176.052 177.300 0.379 0.000 1.399 15 P CA -0.345 62.922 63.100 0.279 0.000 0.950 15 P CB 0.878 32.689 31.700 0.185 0.000 0.972 16 H N 2.534 121.540 119.070 -0.108 0.000 2.466 16 H HA 0.482 5.038 4.556 0.000 0.000 0.338 16 H C -0.424 174.761 175.328 -0.238 0.000 1.091 16 H CA -0.470 55.561 56.048 -0.028 0.000 1.207 16 H CB 0.530 30.274 29.762 -0.029 0.000 1.466 16 H HN 0.309 8.589 8.280 -0.000 0.000 0.493 17 Y N 0.911 121.116 120.300 -0.159 0.000 2.409 17 Y HA 0.397 4.947 4.550 0.000 0.000 0.339 17 Y C 0.722 176.426 175.900 -0.326 0.000 1.033 17 Y CA -0.961 56.961 58.100 -0.296 0.000 1.094 17 Y CB 1.235 39.500 38.460 -0.325 0.000 1.210 17 Y HN 0.349 8.629 8.280 -0.000 0.000 0.456 18 R N 3.355 123.646 120.500 -0.349 0.000 2.267 18 R HA 0.301 4.641 4.340 0.000 0.000 0.319 18 R C -0.760 175.482 176.300 -0.096 0.000 1.067 18 R CA -0.140 55.765 56.100 -0.325 0.000 0.936 18 R CB 0.233 30.238 30.300 -0.490 0.000 1.006 18 R HN 0.709 8.979 8.270 -0.000 0.000 0.452 19 I N 4.664 125.228 120.570 -0.011 0.000 2.256 19 I HA 0.129 4.299 4.170 0.000 0.000 0.294 19 I C 0.058 176.202 176.117 0.044 0.000 1.127 19 I CA -0.260 61.058 61.300 0.029 0.000 1.247 19 I CB 0.492 38.521 38.000 0.049 0.000 1.460 19 I HN 0.071 8.281 8.210 -0.000 0.000 0.511 20 V N 6.316 126.250 119.914 0.034 0.000 3.126 20 V HA 0.518 4.638 4.120 0.000 0.000 0.314 20 V C -0.151 176.002 176.094 0.098 0.000 1.138 20 V CA -0.731 61.626 62.300 0.095 0.000 1.034 20 V CB 2.966 34.800 31.823 0.019 0.000 1.075 20 V HN 0.320 8.510 8.190 -0.000 0.000 0.442 21 V N 0.974 120.974 119.914 0.142 0.000 2.495 21 V HA 0.936 5.056 4.120 0.000 0.000 0.298 21 V C -0.029 176.061 176.094 -0.007 0.000 1.031 21 V CA -0.029 62.265 62.300 -0.009 0.000 0.871 21 V CB 1.069 32.813 31.823 -0.132 0.000 0.988 21 V HN 1.157 9.347 8.190 -0.000 0.000 0.432 22 T N -0.349 114.153 114.554 -0.086 0.000 2.649 22 T HA 0.361 4.711 4.350 0.000 0.000 0.305 22 T C -1.880 172.759 174.700 -0.103 0.000 1.409 22 T CA -0.526 61.544 62.100 -0.050 0.000 1.021 22 T CB 1.872 70.778 68.868 0.063 0.000 1.726 22 T HN 0.724 8.964 8.240 -0.000 0.000 0.475 23 D N 0.378 120.742 120.400 -0.061 0.000 2.168 23 D HA 0.501 5.141 4.640 0.000 0.000 0.246 23 D C 0.604 176.884 176.300 -0.033 0.000 1.050 23 D CA -0.334 53.629 54.000 -0.061 0.000 0.857 23 D CB 1.841 42.612 40.800 -0.049 0.000 1.169 23 D HN 0.919 9.289 8.370 -0.000 0.000 0.453 24 A N 4.425 127.226 122.820 -0.033 0.000 2.849 24 A HA 0.010 4.330 4.320 0.000 0.000 0.246 24 A C 1.058 178.636 177.584 -0.010 0.000 1.820 24 A CA 0.504 52.531 52.037 -0.017 0.000 1.512 24 A CB -0.509 18.481 19.000 -0.016 0.000 0.884 24 A HN 0.631 8.781 8.150 -0.000 0.000 0.626 25 R N -0.505 119.992 120.500 -0.006 0.000 3.007 25 R HA 0.208 4.548 4.340 0.000 0.000 0.162 25 R C 0.317 176.620 176.300 0.004 0.000 1.083 25 R CA -0.621 55.478 56.100 -0.002 0.000 1.093 25 R CB -0.107 30.190 30.300 -0.004 0.000 1.305 25 R HN 0.420 8.690 8.270 -0.000 0.000 0.511 26 R N 2.668 123.174 120.500 0.010 0.000 2.651 26 R HA -0.113 4.227 4.340 0.000 0.000 0.269 26 R C -0.302 176.008 176.300 0.015 0.000 0.979 26 R CA 0.787 56.897 56.100 0.018 0.000 1.096 26 R CB 0.028 30.349 30.300 0.036 0.000 0.927 26 R HN 0.084 8.354 8.270 -0.000 0.000 0.430 27 K N 1.755 122.162 120.400 0.012 0.000 2.455 27 K HA -0.134 4.186 4.320 0.000 0.000 0.269 27 K C 1.486 178.093 176.600 0.012 0.000 0.972 27 K CA 0.367 56.657 56.287 0.006 0.000 0.938 27 K CB 0.278 32.776 32.500 -0.003 0.000 0.931 27 K HN 0.564 8.814 8.250 -0.000 0.000 0.507 28 R N 0.620 121.127 120.500 0.011 0.000 2.154 28 R HA -0.202 4.138 4.340 0.000 0.000 0.248 28 R C -0.078 176.237 176.300 0.025 0.000 1.155 28 R CA 1.781 57.893 56.100 0.021 0.000 0.979 28 R CB -0.305 30.012 30.300 0.028 0.000 0.869 28 R HN 0.479 8.749 8.270 -0.000 0.000 0.452 29 D N 0.940 121.347 120.400 0.011 0.000 2.427 29 D HA 0.171 4.811 4.640 0.000 0.000 0.224 29 D C 0.672 176.979 176.300 0.011 0.000 1.157 29 D CA 0.305 54.309 54.000 0.006 0.000 0.828 29 D CB 0.419 41.183 40.800 -0.060 0.000 0.974 29 D HN 0.405 8.775 8.370 -0.000 0.000 0.498 30 G N 0.494 109.316 108.800 0.037 0.000 2.593 30 G HA2 -0.054 3.906 3.960 0.000 0.000 0.279 30 G HA3 -0.054 3.906 3.960 0.000 0.000 0.279 30 G C 0.552 175.550 174.900 0.163 0.000 1.329 30 G CA -0.400 44.742 45.100 0.070 0.000 1.036 30 G HN 0.142 8.432 8.290 -0.000 0.000 0.555 31 K N -1.345 119.159 120.400 0.173 0.000 2.233 31 K HA 0.332 4.652 4.320 0.000 0.000 0.239 31 K C -1.016 175.829 176.600 0.408 0.000 1.064 31 K CA -0.309 56.137 56.287 0.264 0.000 0.884 31 K CB 0.273 32.833 32.500 0.100 0.000 1.166 31 K HN 0.569 8.819 8.250 -0.000 0.000 0.512 32 Y N -1.456 118.865 120.300 0.035 0.000 2.313 32 Y HA 0.287 4.837 4.550 0.000 0.000 0.320 32 Y C 0.382 176.297 175.900 0.025 0.000 1.171 32 Y CA -1.083 57.034 58.100 0.028 0.000 1.093 32 Y CB -0.507 37.984 38.460 0.051 0.000 1.224 32 Y HN 0.524 8.804 8.280 -0.000 0.000 0.421 33 I N 0.900 121.482 120.570 0.021 0.000 2.354 33 I HA -0.288 3.882 4.170 0.000 0.000 0.258 33 I C 0.663 176.800 176.117 0.034 0.000 1.111 33 I CA 1.898 63.177 61.300 -0.035 0.000 1.390 33 I CB 0.051 37.975 38.000 -0.127 0.000 1.072 33 I HN 0.690 8.900 8.210 -0.000 0.000 0.441 34 E N 0.377 120.639 120.200 0.104 0.000 2.472 34 E HA 0.209 4.559 4.350 0.000 0.000 0.290 34 E C -1.397 175.413 176.600 0.350 0.000 1.059 34 E CA -0.639 55.906 56.400 0.242 0.000 0.861 34 E CB 1.832 31.951 29.700 0.700 0.000 1.213 34 E HN -0.115 8.245 8.360 -0.000 0.000 0.425 35 K N 3.785 124.364 120.400 0.298 0.000 2.235 35 K HA 0.594 4.914 4.320 0.000 0.000 0.266 35 K C -0.648 176.089 176.600 0.228 0.000 0.980 35 K CA -0.523 56.010 56.287 0.410 0.000 0.849 35 K CB 0.400 33.225 32.500 0.542 0.000 1.098 35 K HN 0.485 8.735 8.250 -0.000 0.000 0.445 36 I N 1.161 121.839 120.570 0.180 0.000 2.529 36 I HA 0.735 4.905 4.170 0.000 0.000 0.284 36 I C -0.004 176.128 176.117 0.025 0.000 1.088 36 I CA -0.556 60.798 61.300 0.090 0.000 1.062 36 I CB 1.571 39.633 38.000 0.103 0.000 1.218 36 I HN 0.786 8.996 8.210 -0.000 0.000 0.442 37 G N 4.293 113.053 108.800 -0.067 0.000 2.825 37 G HA2 -0.149 3.811 3.960 0.000 0.000 0.684 37 G HA3 -0.149 3.811 3.960 0.000 0.000 0.684 37 G C -1.214 173.620 174.900 -0.110 0.000 1.528 37 G CA 0.085 45.051 45.100 -0.223 0.000 0.963 37 G HN 1.475 9.765 8.290 -0.000 0.000 0.577 38 Y N -1.176 119.144 120.300 0.032 0.000 2.545 38 Y HA 0.829 5.379 4.550 0.000 0.000 0.348 38 Y C -0.678 175.261 175.900 0.065 0.000 1.002 38 Y CA -2.896 55.217 58.100 0.021 0.000 1.039 38 Y CB 1.503 39.967 38.460 0.007 0.000 1.271 38 Y HN 1.268 9.548 8.280 -0.000 0.000 0.467 39 Y N 2.475 122.846 120.300 0.120 0.000 2.386 39 Y HA 0.499 5.049 4.550 0.000 0.000 0.334 39 Y C -1.917 173.919 175.900 -0.106 0.000 1.002 39 Y CA -2.400 55.657 58.100 -0.073 0.000 1.068 39 Y CB 1.913 40.259 38.460 -0.190 0.000 1.203 39 Y HN 0.858 9.138 8.280 -0.000 0.000 0.443 40 D N 8.246 128.832 120.400 0.310 0.000 2.472 40 D HA 0.461 5.101 4.640 0.000 0.000 0.234 40 D C -2.434 173.928 176.300 0.103 0.000 1.088 40 D CA -2.588 51.483 54.000 0.119 0.000 0.882 40 D CB 2.001 42.811 40.800 0.017 0.000 1.037 40 D HN 0.294 8.664 8.370 -0.000 0.000 0.520 41 P HA -0.013 4.407 4.420 -0.000 0.000 0.228 41 P C 0.810 178.230 177.300 0.199 0.000 1.151 41 P CA 0.631 63.845 63.100 0.191 0.000 0.770 41 P CB 0.236 31.884 31.700 -0.086 0.000 0.786 42 R N -1.410 119.200 120.500 0.183 0.000 2.334 42 R HA 0.092 4.432 4.340 0.000 0.000 0.216 42 R C 0.393 176.867 176.300 0.290 0.000 0.905 42 R CA 0.108 56.327 56.100 0.198 0.000 1.064 42 R CB 0.092 30.455 30.300 0.105 0.000 1.046 42 R HN -0.116 8.154 8.270 -0.000 0.000 0.508 43 K N -2.254 118.479 120.400 0.556 0.000 10.705 43 K HA -0.268 4.052 4.320 0.000 0.000 0.511 43 K C 0.945 177.723 176.600 0.297 0.000 0.517 43 K CA 2.002 58.651 56.287 0.602 0.000 1.893 43 K CB -1.797 30.783 32.500 0.133 0.000 0.752 43 K HN 0.081 8.331 8.250 -0.000 0.000 1.183 44 T N -0.648 113.981 114.554 0.125 0.000 12.649 44 T HA -0.353 3.997 4.350 0.000 0.000 0.419 44 T C 0.540 175.269 174.700 0.049 0.000 1.441 44 T CA 4.210 66.354 62.100 0.073 0.000 2.377 44 T CB -1.994 66.925 68.868 0.085 0.000 2.839 44 T HN 1.108 9.348 8.240 -0.000 0.000 0.764 45 T N 1.838 116.448 114.554 0.093 0.000 2.926 45 T HA 0.433 4.783 4.350 0.000 0.000 0.307 45 T C -0.933 173.789 174.700 0.038 0.000 1.059 45 T CA -0.535 61.611 62.100 0.077 0.000 1.122 45 T CB 1.157 70.095 68.868 0.117 0.000 0.972 45 T HN 0.491 8.731 8.240 -0.000 0.000 0.545 46 P HA -0.083 4.337 4.420 -0.000 0.000 0.214 46 P C 0.299 177.595 177.300 -0.006 0.000 1.163 46 P CA 1.095 64.172 63.100 -0.038 0.000 0.883 46 P CB 0.012 31.704 31.700 -0.014 0.000 0.788 47 D N 0.167 120.620 120.400 0.089 0.000 2.479 47 D HA 0.072 4.712 4.640 0.000 0.000 0.218 47 D C 0.493 176.988 176.300 0.324 0.000 1.131 47 D CA -0.541 53.572 54.000 0.188 0.000 0.916 47 D CB -0.174 40.730 40.800 0.173 0.000 1.022 47 D HN 0.218 8.588 8.370 -0.000 0.000 0.515 48 W N 5.227 126.557 121.300 0.050 0.000 3.316 48 W HA 0.352 5.012 4.660 -0.000 0.000 0.327 48 W C -1.152 175.430 176.519 0.104 0.000 1.232 48 W CA -0.778 56.601 57.345 0.057 0.000 1.805 48 W CB -1.050 28.415 29.460 0.007 0.000 1.090 48 W HN 0.182 8.362 8.180 -0.000 0.000 0.654 49 L N 1.556 122.985 121.223 0.343 0.000 2.611 49 L HA 0.467 4.807 4.340 0.000 0.000 0.260 49 L C -1.216 175.689 176.870 0.059 0.000 0.924 49 L CA -0.667 54.218 54.840 0.075 0.000 0.901 49 L CB 1.807 43.674 42.059 -0.320 0.000 1.369 49 L HN -0.051 8.179 8.230 -0.000 0.000 0.415 50 K N 4.630 124.916 120.400 -0.191 0.000 2.675 50 K HA 0.467 4.787 4.320 0.000 0.000 0.224 50 K C -1.157 175.248 176.600 -0.324 0.000 1.003 50 K CA -0.545 55.538 56.287 -0.339 0.000 1.034 50 K CB 1.308 33.423 32.500 -0.641 0.000 1.218 50 K HN 0.513 8.763 8.250 -0.000 0.000 0.507 51 V N 2.888 122.711 119.914 -0.151 0.000 3.273 51 V HA -0.044 4.076 4.120 0.000 0.000 0.379 51 V C 0.392 176.445 176.094 -0.067 0.000 1.256 51 V CA -0.220 62.029 62.300 -0.085 0.000 1.455 51 V CB -0.930 30.875 31.823 -0.030 0.000 1.247 51 V HN 0.864 9.054 8.190 -0.000 0.000 0.469 52 D N 1.582 121.917 120.400 -0.108 0.000 8.176 52 D HA -0.180 4.460 4.640 0.000 0.000 0.129 52 D C 1.311 177.591 176.300 -0.034 0.000 1.240 52 D CA 0.990 54.948 54.000 -0.070 0.000 0.870 52 D CB 0.543 41.305 40.800 -0.063 0.000 1.709 52 D HN 0.367 8.737 8.370 -0.000 0.000 0.979 53 V N 2.517 122.415 119.914 -0.028 0.000 2.220 53 V HA -0.308 3.812 4.120 0.000 0.000 0.250 53 V C 2.246 178.330 176.094 -0.017 0.000 1.056 53 V CA 2.160 64.452 62.300 -0.014 0.000 1.016 53 V CB -0.889 30.928 31.823 -0.010 0.000 0.639 53 V HN 0.561 8.751 8.190 -0.000 0.000 0.446 54 E N 0.981 121.167 120.200 -0.022 0.000 1.997 54 E HA -0.217 4.133 4.350 0.000 0.000 0.201 54 E C 2.330 178.916 176.600 -0.024 0.000 1.011 54 E CA 1.694 58.080 56.400 -0.024 0.000 0.847 54 E CB -0.690 28.993 29.700 -0.028 0.000 0.787 54 E HN 0.374 8.734 8.360 -0.000 0.000 0.472 55 R N 0.332 120.802 120.500 -0.050 0.000 2.227 55 R HA -0.314 4.026 4.340 0.000 0.000 0.246 55 R C 2.223 178.494 176.300 -0.050 0.000 1.119 55 R CA 1.951 57.988 56.100 -0.105 0.000 0.930 55 R CB -1.556 28.677 30.300 -0.111 0.000 0.912 55 R HN 0.413 8.683 8.270 -0.000 0.000 0.435 56 A N 1.501 124.334 122.820 0.021 0.000 1.873 56 A HA -0.295 4.025 4.320 0.000 0.000 0.219 56 A C 2.230 179.872 177.584 0.096 0.000 1.269 56 A CA 2.392 54.485 52.037 0.093 0.000 0.671 56 A CB -0.676 18.354 19.000 0.049 0.000 0.842 56 A HN 0.302 8.452 8.150 -0.000 0.000 0.460 57 R N -1.852 118.664 120.500 0.026 0.000 2.133 57 R HA -0.236 4.104 4.340 0.000 0.000 0.245 57 R C 2.030 178.365 176.300 0.059 0.000 1.137 57 R CA 2.103 58.206 56.100 0.004 0.000 0.947 57 R CB -1.482 28.799 30.300 -0.031 0.000 0.865 57 R HN 0.777 9.047 8.270 -0.000 0.000 0.437 58 Y N 0.043 120.277 120.300 -0.110 0.000 2.014 58 Y HA -0.316 4.234 4.550 0.000 0.000 0.272 58 Y C 2.324 178.207 175.900 -0.028 0.000 1.164 58 Y CA 1.619 59.621 58.100 -0.164 0.000 1.114 58 Y CB -1.147 37.078 38.460 -0.392 0.000 0.961 58 Y HN 0.125 8.405 8.280 -0.000 0.000 0.489 59 W N 0.359 121.951 121.300 0.488 0.000 2.301 59 W HA -0.351 4.309 4.660 0.000 0.000 0.325 59 W C 2.573 179.192 176.519 0.167 0.000 1.250 59 W CA 1.316 58.857 57.345 0.326 0.000 1.261 59 W CB -0.763 28.763 29.460 0.110 0.000 1.157 59 W HN 0.153 8.333 8.180 -0.000 0.000 0.473 60 L N 0.764 122.201 121.223 0.357 0.000 2.085 60 L HA -0.424 3.916 4.340 0.000 0.000 0.218 60 L C 2.692 179.629 176.870 0.111 0.000 1.080 60 L CA 1.891 56.815 54.840 0.141 0.000 0.776 60 L CB -1.867 40.199 42.059 0.012 0.000 0.891 60 L HN 0.136 8.366 8.230 -0.000 0.000 0.437 61 S N -0.067 115.688 115.700 0.090 0.000 2.412 61 S HA -0.219 4.251 4.470 0.000 0.000 0.246 61 S C 1.003 175.634 174.600 0.052 0.000 1.073 61 S CA 1.600 59.797 58.200 -0.004 0.000 1.186 61 S CB -1.676 61.419 63.200 -0.176 0.000 1.084 61 S HN 0.266 8.576 8.310 -0.000 0.000 0.434 62 V N 0.056 120.067 119.914 0.161 0.000 3.036 62 V HA 0.709 4.829 4.120 0.000 0.000 0.308 62 V C 1.937 178.094 176.094 0.103 0.000 1.070 62 V CA -0.558 61.826 62.300 0.141 0.000 1.056 62 V CB 0.156 32.112 31.823 0.220 0.000 1.084 62 V HN 0.511 8.701 8.190 -0.000 0.000 0.471 63 G N 1.115 109.947 108.800 0.053 0.000 3.639 63 G HA2 -0.135 3.825 3.960 0.000 0.000 0.212 63 G HA3 -0.135 3.825 3.960 0.000 0.000 0.212 63 G C 0.759 175.663 174.900 0.007 0.000 1.127 63 G CA 0.509 45.623 45.100 0.024 0.000 0.681 63 G HN 1.534 9.824 8.290 -0.000 0.000 0.674 64 A N -0.233 122.599 122.820 0.020 0.000 2.701 64 A HA 0.344 4.664 4.320 0.000 0.000 0.290 64 A C 0.762 178.351 177.584 0.009 0.000 1.534 64 A CA 0.330 52.360 52.037 -0.011 0.000 1.137 64 A CB -0.180 18.852 19.000 0.055 0.000 1.032 64 A HN 0.513 8.663 8.150 -0.000 0.000 0.580 65 Q N 1.902 121.701 119.800 -0.003 0.000 2.396 65 Q HA 0.591 4.931 4.340 0.000 0.000 0.221 65 Q C -2.291 173.724 176.000 0.025 0.000 1.025 65 Q CA -0.614 55.200 55.803 0.019 0.000 0.946 65 Q CB 1.215 29.962 28.738 0.015 0.000 1.224 65 Q HN 0.569 8.839 8.270 -0.000 0.000 0.539 66 P HA 0.232 4.652 4.420 -0.000 0.000 0.328 66 P C -1.296 176.031 177.300 0.044 0.000 1.359 66 P CA -0.673 62.456 63.100 0.048 0.000 1.283 66 P CB 1.793 33.541 31.700 0.081 0.000 2.072 67 T N 0.994 115.565 114.554 0.028 0.000 2.848 67 T HA -0.054 4.296 4.350 0.000 0.000 0.340 67 T C 1.111 175.825 174.700 0.023 0.000 1.091 67 T CA 0.804 62.912 62.100 0.013 0.000 1.123 67 T CB -0.265 68.598 68.868 -0.008 0.000 1.042 67 T HN 0.415 8.655 8.240 -0.000 0.000 0.544 68 D N 1.019 121.424 120.400 0.009 0.000 2.084 68 D HA -0.080 4.560 4.640 0.000 0.000 0.194 68 D C 2.401 178.706 176.300 0.008 0.000 0.990 68 D CA 1.830 55.836 54.000 0.010 0.000 0.826 68 D CB -0.430 40.368 40.800 -0.003 0.000 0.971 68 D HN 0.732 9.102 8.370 -0.000 0.000 0.453 69 T N -0.653 113.896 114.554 -0.009 0.000 2.867 69 T HA -0.028 4.322 4.350 0.000 0.000 0.268 69 T C 2.020 176.729 174.700 0.016 0.000 1.057 69 T CA 1.150 63.244 62.100 -0.011 0.000 1.136 69 T CB -0.436 68.401 68.868 -0.052 0.000 0.874 69 T HN 0.131 8.371 8.240 -0.000 0.000 0.466 70 A N 2.728 125.557 122.820 0.016 0.000 1.859 70 A HA -0.185 4.135 4.320 0.000 0.000 0.217 70 A C 2.388 180.031 177.584 0.099 0.000 1.198 70 A CA 2.126 54.191 52.037 0.046 0.000 0.629 70 A CB -0.893 18.131 19.000 0.042 0.000 0.830 70 A HN 0.543 8.693 8.150 -0.000 0.000 0.446 71 R N -0.354 120.221 120.500 0.126 0.000 2.127 71 R HA -0.250 4.090 4.340 0.000 0.000 0.228 71 R C 2.498 178.904 176.300 0.177 0.000 1.125 71 R CA 2.245 58.491 56.100 0.243 0.000 0.904 71 R CB -0.536 29.897 30.300 0.222 0.000 0.831 71 R HN 0.479 8.749 8.270 -0.000 0.000 0.431 72 R N 1.463 121.983 120.500 0.032 0.000 2.153 72 R HA -0.200 4.140 4.340 0.000 0.000 0.252 72 R C 2.063 178.366 176.300 0.005 0.000 1.158 72 R CA 2.061 58.132 56.100 -0.048 0.000 0.975 72 R CB -1.455 28.819 30.300 -0.045 0.000 0.871 72 R HN 0.538 8.808 8.270 -0.000 0.000 0.450 73 L N 0.870 122.123 121.223 0.050 0.000 1.976 73 L HA -0.118 4.222 4.340 0.000 0.000 0.209 73 L C 2.492 179.406 176.870 0.073 0.000 1.071 73 L CA 1.730 56.598 54.840 0.048 0.000 0.746 73 L CB -1.149 40.962 42.059 0.087 0.000 0.890 73 L HN 0.342 8.572 8.230 -0.000 0.000 0.432 74 L N -0.090 121.216 121.223 0.139 0.000 2.012 74 L HA -0.293 4.047 4.340 0.000 0.000 0.210 74 L C 2.926 179.953 176.870 0.261 0.000 1.073 74 L CA 1.657 56.602 54.840 0.175 0.000 0.748 74 L CB -0.385 41.788 42.059 0.191 0.000 0.891 74 L HN 0.414 8.644 8.230 -0.000 0.000 0.431 75 R N -0.508 120.236 120.500 0.407 0.000 2.115 75 R HA -0.280 4.060 4.340 0.000 0.000 0.239 75 R C 2.351 178.730 176.300 0.132 0.000 1.133 75 R CA 2.157 58.437 56.100 0.299 0.000 0.935 75 R CB -0.458 29.697 30.300 -0.242 0.000 0.853 75 R HN 0.389 8.659 8.270 -0.000 0.000 0.433 76 Q N 0.473 120.306 119.800 0.055 0.000 2.012 76 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 76 Q C 1.893 177.920 176.000 0.045 0.000 1.009 76 Q CA 2.635 58.456 55.803 0.031 0.000 0.866 76 Q CB -0.604 28.137 28.738 0.006 0.000 0.945 76 Q HN 0.501 8.771 8.270 -0.000 0.000 0.414 77 A N -0.181 122.666 122.820 0.044 0.000 2.054 77 A HA -0.086 4.234 4.320 0.000 0.000 0.223 77 A C 1.211 178.823 177.584 0.047 0.000 1.169 77 A CA 1.961 54.018 52.037 0.034 0.000 0.655 77 A CB -1.166 17.851 19.000 0.029 0.000 0.812 77 A HN 0.961 9.111 8.150 -0.000 0.000 0.462 78 G N -2.795 106.051 108.800 0.077 0.000 2.940 78 G HA2 0.141 4.101 3.960 0.000 0.000 0.273 78 G HA3 0.141 4.101 3.960 0.000 0.000 0.273 78 G C -0.009 174.931 174.900 0.067 0.000 1.030 78 G CA 0.012 45.157 45.100 0.076 0.000 1.066 78 G HN 1.290 9.580 8.290 -0.000 0.000 0.466 79 V N 0.782 120.753 119.914 0.095 0.000 3.991 79 V HA 0.209 4.329 4.120 0.000 0.000 0.287 79 V C 1.085 177.195 176.094 0.026 0.000 1.744 79 V CA 0.581 62.901 62.300 0.034 0.000 1.275 79 V CB -0.581 31.247 31.823 0.007 0.000 0.997 79 V HN 0.670 8.860 8.190 -0.000 0.000 0.373 80 F N 1.518 121.474 119.950 0.010 0.000 2.641 80 F HA 0.440 4.967 4.527 0.000 0.000 0.302 80 F C 1.111 176.916 175.800 0.008 0.000 1.098 80 F CA -0.192 57.815 58.000 0.011 0.000 1.318 80 F CB 0.551 39.558 39.000 0.011 0.000 1.035 80 F HN -0.053 8.247 8.300 -0.000 0.000 0.551 81 R N 1.499 122.115 120.500 0.194 0.000 2.255 81 R HA 0.130 4.470 4.340 0.000 0.000 0.326 81 R C 1.306 177.655 176.300 0.081 0.000 0.986 81 R CA -0.216 55.959 56.100 0.124 0.000 0.847 81 R CB 1.036 31.384 30.300 0.080 0.000 1.111 81 R HN 0.396 8.666 8.270 -0.000 0.000 0.452 82 Q N 3.103 122.948 119.800 0.076 0.000 2.020 82 Q HA -0.069 4.271 4.340 0.000 0.000 0.198 82 Q C -0.373 175.646 176.000 0.030 0.000 0.974 82 Q CA 0.392 56.224 55.803 0.048 0.000 0.829 82 Q CB -0.094 28.673 28.738 0.049 0.000 0.894 82 Q HN 0.556 8.826 8.270 -0.000 0.000 0.433 83 E N 0.000 120.217 120.200 0.029 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.412 56.400 0.019 0.000 0.976 83 E CB 0.000 29.711 29.700 0.018 0.000 0.812 83 E HN 0.000 8.360 8.360 -0.000 0.000 0.440