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 2b9o_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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 V N 7.289 127.230 119.914 0.044 0.000 2.509 2 V HA 0.222 4.342 4.120 0.000 0.000 0.297 2 V C -0.363 175.750 176.094 0.032 0.000 1.014 2 V CA 1.096 63.424 62.300 0.048 0.000 1.127 2 V CB 0.125 32.013 31.823 0.108 0.000 0.925 2 V HN 0.853 9.043 8.190 0.000 0.000 0.480 3 K N 6.478 126.874 120.400 -0.007 0.000 2.502 3 K HA 0.682 5.002 4.320 0.000 0.000 0.257 3 K C -1.287 175.279 176.600 -0.056 0.000 0.938 3 K CA -0.998 55.281 56.287 -0.014 0.000 0.819 3 K CB 1.896 34.395 32.500 -0.002 0.000 1.333 3 K HN 0.481 8.731 8.250 0.000 0.000 0.434 4 I N 2.688 123.230 120.570 -0.047 0.000 2.396 4 I HA 0.491 4.661 4.170 0.000 0.000 0.292 4 I C 0.309 176.396 176.117 -0.050 0.000 0.999 4 I CA -0.687 60.570 61.300 -0.072 0.000 1.310 4 I CB 0.919 38.888 38.000 -0.052 0.000 1.404 4 I HN 0.806 9.016 8.210 0.000 0.000 0.496 5 R N 5.870 126.337 120.500 -0.054 0.000 3.174 5 R HA 0.720 5.060 4.340 0.000 0.000 0.261 5 R C -1.942 174.348 176.300 -0.018 0.000 1.071 5 R CA -0.993 55.088 56.100 -0.033 0.000 0.936 5 R CB 1.174 31.472 30.300 -0.004 0.000 1.436 5 R HN 0.432 8.702 8.270 0.000 0.000 0.424 6 L N -1.550 119.696 121.223 0.038 0.000 2.455 6 L HA 0.888 5.228 4.340 0.000 0.000 0.264 6 L C -1.086 176.013 176.870 0.382 0.000 0.968 6 L CA -0.986 53.942 54.840 0.148 0.000 0.827 6 L CB 1.376 43.492 42.059 0.096 0.000 1.317 6 L HN 0.886 9.116 8.230 0.000 0.000 0.407 7 A N 2.590 125.633 122.820 0.371 0.000 2.291 7 A HA 0.607 4.927 4.320 0.000 0.000 0.311 7 A C -0.026 177.640 177.584 0.136 0.000 1.224 7 A CA -0.667 51.557 52.037 0.313 0.000 0.821 7 A CB 1.088 20.249 19.000 0.267 0.000 1.172 7 A HN 0.693 8.843 8.150 0.000 0.000 0.494 8 R N 2.797 123.095 120.500 -0.337 0.000 2.474 8 R HA 0.101 4.441 4.340 0.000 0.000 0.339 8 R C -1.500 174.692 176.300 -0.180 0.000 1.033 8 R CA 0.407 56.007 56.100 -0.832 0.000 0.997 8 R CB -0.832 29.015 30.300 -0.755 0.000 0.963 8 R HN 0.614 8.884 8.270 0.000 0.000 0.438 9 F N 2.154 121.936 119.950 -0.280 0.000 2.408 9 F HA 0.494 5.021 4.527 0.000 0.000 0.344 9 F C 1.371 177.139 175.800 -0.053 0.000 1.112 9 F CA 0.679 58.610 58.000 -0.114 0.000 1.096 9 F CB 1.930 40.896 39.000 -0.056 0.000 1.129 9 F HN 0.708 9.008 8.300 0.000 0.000 0.486 10 G N 1.522 110.338 108.800 0.027 0.000 2.334 10 G HA2 0.245 4.205 3.960 0.000 0.000 0.249 10 G HA3 0.245 4.205 3.960 0.000 0.000 0.249 10 G C -0.902 173.991 174.900 -0.012 0.000 1.327 10 G CA -0.181 44.953 45.100 0.057 0.000 0.979 10 G HN 0.824 9.114 8.290 0.000 0.000 0.471 11 S N -0.750 114.956 115.700 0.010 0.000 3.831 11 S HA 0.773 5.243 4.470 0.000 0.000 0.222 11 S C 0.034 174.619 174.600 -0.024 0.000 1.036 11 S CA 0.049 58.242 58.200 -0.011 0.000 1.519 11 S CB 0.908 64.113 63.200 0.008 0.000 1.039 11 S HN 0.704 9.014 8.310 0.000 0.000 0.690 12 K N 0.653 121.041 120.400 -0.020 0.000 2.249 12 K HA 0.360 4.680 4.320 0.000 0.000 0.280 12 K C -0.072 176.532 176.600 0.007 0.000 1.033 12 K CA 0.069 56.315 56.287 -0.068 0.000 0.946 12 K CB -0.168 32.288 32.500 -0.072 0.000 1.005 12 K HN 0.662 8.912 8.250 0.000 0.000 0.469 13 H N 0.096 119.167 119.070 0.002 0.000 3.538 13 H HA -0.273 4.283 4.556 0.000 0.000 0.237 13 H C -0.351 174.975 175.328 -0.004 0.000 1.048 13 H CA 1.081 57.132 56.048 0.005 0.000 1.204 13 H CB -0.873 28.892 29.762 0.006 0.000 1.226 13 H HN 0.515 8.795 8.280 0.000 0.000 0.318 14 N N 2.080 120.826 118.700 0.077 0.000 2.645 14 N HA 0.170 4.910 4.740 0.000 0.000 0.233 14 N C -2.719 172.785 175.510 -0.010 0.000 1.058 14 N CA -1.593 51.482 53.050 0.041 0.000 0.942 14 N CB 0.869 39.401 38.487 0.074 0.000 1.210 14 N HN 0.131 8.511 8.380 0.000 0.000 0.512 15 P HA 0.334 4.754 4.420 0.000 0.000 0.303 15 P C -1.375 175.771 177.300 -0.256 0.000 1.370 15 P CA -0.431 62.602 63.100 -0.111 0.000 0.854 15 P CB 0.619 32.379 31.700 0.100 0.000 0.946 16 H N 2.289 121.363 119.070 0.006 0.000 2.736 16 H HA 0.339 4.895 4.556 0.000 0.000 0.271 16 H C -0.089 175.286 175.328 0.078 0.000 1.184 16 H CA -0.323 55.763 56.048 0.063 0.000 1.378 16 H CB -0.063 29.724 29.762 0.041 0.000 1.428 16 H HN 0.282 8.562 8.280 0.000 0.000 0.500 17 Y N 1.127 121.525 120.300 0.163 0.000 2.279 17 Y HA 0.159 4.709 4.550 0.000 0.000 0.350 17 Y C 1.002 176.939 175.900 0.063 0.000 1.288 17 Y CA 0.091 58.286 58.100 0.160 0.000 1.547 17 Y CB 0.704 39.273 38.460 0.180 0.000 1.381 17 Y HN 0.339 8.619 8.280 0.000 0.000 0.630 18 R N 2.250 122.837 120.500 0.145 0.000 2.335 18 R HA 0.303 4.643 4.340 0.000 0.000 0.302 18 R C -1.231 175.042 176.300 -0.045 0.000 1.147 18 R CA -0.464 55.581 56.100 -0.091 0.000 1.111 18 R CB 0.315 30.394 30.300 -0.369 0.000 1.122 18 R HN 0.652 8.922 8.270 0.000 0.000 0.557 19 I N 3.376 123.933 120.570 -0.020 0.000 2.849 19 I HA -0.045 4.125 4.170 0.000 0.000 0.288 19 I C 0.060 176.107 176.117 -0.116 0.000 1.156 19 I CA 0.552 61.816 61.300 -0.060 0.000 1.394 19 I CB -0.075 37.881 38.000 -0.073 0.000 1.462 19 I HN 0.007 8.217 8.210 0.000 0.000 0.587 20 V N 6.697 126.532 119.914 -0.130 0.000 2.888 20 V HA 0.285 4.405 4.120 0.000 0.000 0.309 20 V C -0.174 175.808 176.094 -0.186 0.000 1.114 20 V CA -0.856 61.334 62.300 -0.183 0.000 0.940 20 V CB 2.646 34.315 31.823 -0.257 0.000 1.021 20 V HN 0.357 8.547 8.190 0.000 0.000 0.426 21 V N 2.269 121.993 119.914 -0.318 0.000 2.427 21 V HA 0.730 4.850 4.120 0.000 0.000 0.268 21 V C 0.445 176.355 176.094 -0.306 0.000 1.046 21 V CA 0.167 62.198 62.300 -0.449 0.000 0.970 21 V CB 0.329 31.498 31.823 -1.090 0.000 1.001 21 V HN 1.066 9.256 8.190 0.000 0.000 0.476 22 T N 0.492 114.946 114.554 -0.165 0.000 2.645 22 T HA 0.474 4.824 4.350 0.000 0.000 0.273 22 T C -0.699 173.971 174.700 -0.049 0.000 0.960 22 T CA -0.629 61.430 62.100 -0.069 0.000 1.051 22 T CB 2.134 71.011 68.868 0.016 0.000 1.366 22 T HN 0.664 8.904 8.240 0.000 0.000 0.536 23 D N -0.657 119.739 120.400 -0.006 0.000 2.268 23 D HA 0.508 5.148 4.640 0.000 0.000 0.249 23 D C 0.470 176.778 176.300 0.014 0.000 1.008 23 D CA -0.547 53.459 54.000 0.010 0.000 0.939 23 D CB 2.028 42.841 40.800 0.022 0.000 1.170 23 D HN 0.770 9.140 8.370 0.000 0.000 0.468 24 A N 2.483 125.313 122.820 0.016 0.000 2.281 24 A HA 0.053 4.373 4.320 0.000 0.000 0.231 24 A C 1.205 178.800 177.584 0.018 0.000 1.317 24 A CA 0.438 52.484 52.037 0.016 0.000 0.959 24 A CB -0.280 18.729 19.000 0.015 0.000 0.900 24 A HN 0.525 8.675 8.150 0.000 0.000 0.497 25 R N -1.186 119.326 120.500 0.020 0.000 2.562 25 R HA 0.175 4.515 4.340 0.000 0.000 0.191 25 R C 0.052 176.366 176.300 0.024 0.000 0.835 25 R CA -0.661 55.452 56.100 0.020 0.000 1.036 25 R CB -0.039 30.272 30.300 0.019 0.000 1.437 25 R HN 0.184 8.454 8.270 0.000 0.000 0.654 26 R N 3.153 123.670 120.500 0.027 0.000 2.538 26 R HA -0.052 4.288 4.340 0.000 0.000 0.273 26 R C -0.053 176.271 176.300 0.040 0.000 0.967 26 R CA 0.552 56.673 56.100 0.035 0.000 1.101 26 R CB -0.017 30.309 30.300 0.044 0.000 0.908 26 R HN 0.157 8.427 8.270 0.000 0.000 0.411 27 K N 2.149 122.572 120.400 0.039 0.000 2.561 27 K HA -0.156 4.164 4.320 0.000 0.000 0.280 27 K C 1.366 178.001 176.600 0.058 0.000 0.975 27 K CA 0.456 56.767 56.287 0.040 0.000 1.024 27 K CB 0.375 32.895 32.500 0.032 0.000 0.883 27 K HN 0.458 8.708 8.250 0.000 0.000 0.496 28 R N 1.658 122.192 120.500 0.057 0.000 2.377 28 R HA -0.103 4.237 4.340 0.000 0.000 0.207 28 R C 0.256 176.608 176.300 0.087 0.000 1.075 28 R CA 1.538 57.686 56.100 0.079 0.000 1.035 28 R CB 0.148 30.496 30.300 0.081 0.000 0.857 28 R HN 0.508 8.778 8.270 0.000 0.000 0.475 29 D N -0.596 119.842 120.400 0.065 0.000 2.500 29 D HA 0.162 4.802 4.640 0.000 0.000 0.218 29 D C 0.645 177.000 176.300 0.091 0.000 1.140 29 D CA 0.440 54.471 54.000 0.050 0.000 0.830 29 D CB 0.795 41.583 40.800 -0.020 0.000 1.055 29 D HN 0.365 8.735 8.370 0.000 0.000 0.512 30 G N 0.639 109.498 108.800 0.098 0.000 2.468 30 G HA2 0.042 4.002 3.960 0.000 0.000 0.264 30 G HA3 0.042 4.002 3.960 0.000 0.000 0.264 30 G C 0.189 175.172 174.900 0.137 0.000 1.460 30 G CA -0.338 44.817 45.100 0.090 0.000 1.060 30 G HN 0.014 8.304 8.290 0.000 0.000 0.543 31 K N -0.028 120.409 120.400 0.062 0.000 2.276 31 K HA 0.310 4.630 4.320 0.000 0.000 0.283 31 K C -1.026 175.582 176.600 0.013 0.000 1.044 31 K CA -0.420 55.851 56.287 -0.027 0.000 0.944 31 K CB 0.389 32.843 32.500 -0.078 0.000 1.012 31 K HN 0.484 8.734 8.250 0.000 0.000 0.472 32 Y N 2.570 122.879 120.300 0.014 0.000 2.387 32 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 32 Y C 0.785 176.660 175.900 -0.042 0.000 1.067 32 Y CA -1.192 56.893 58.100 -0.025 0.000 1.114 32 Y CB 0.541 38.985 38.460 -0.027 0.000 1.208 32 Y HN 0.431 8.711 8.280 0.000 0.000 0.458 33 I N 0.045 120.628 120.570 0.022 0.000 2.315 33 I HA -0.051 4.119 4.170 0.000 0.000 0.248 33 I C 0.655 176.798 176.117 0.043 0.000 1.117 33 I CA 1.298 62.585 61.300 -0.022 0.000 1.404 33 I CB 0.009 37.948 38.000 -0.101 0.000 1.071 33 I HN 0.652 8.862 8.210 0.000 0.000 0.419 34 E N 1.088 121.298 120.200 0.017 0.000 2.375 34 E HA 0.264 4.614 4.350 0.000 0.000 0.280 34 E C -1.451 175.203 176.600 0.088 0.000 0.972 34 E CA -0.659 55.808 56.400 0.111 0.000 0.782 34 E CB 2.654 32.443 29.700 0.149 0.000 1.229 34 E HN -0.110 8.250 8.360 0.000 0.000 0.439 35 K N 3.408 123.896 120.400 0.146 0.000 2.240 35 K HA 0.352 4.672 4.320 0.000 0.000 0.271 35 K C 0.535 177.148 176.600 0.022 0.000 1.018 35 K CA -0.162 56.127 56.287 0.002 0.000 0.874 35 K CB 0.247 32.754 32.500 0.012 0.000 1.098 35 K HN 0.559 8.809 8.250 0.000 0.000 0.458 36 I N 0.700 121.254 120.570 -0.026 0.000 4.081 36 I HA 0.550 4.720 4.170 0.000 0.000 0.333 36 I C 0.583 176.678 176.117 -0.036 0.000 1.413 36 I CA -0.318 60.984 61.300 0.003 0.000 1.110 36 I CB 0.409 38.423 38.000 0.023 0.000 1.082 36 I HN 0.722 8.932 8.210 0.000 0.000 0.402 37 G N 1.537 110.312 108.800 -0.042 0.000 2.302 37 G HA2 0.160 4.120 3.960 0.000 0.000 0.264 37 G HA3 0.160 4.120 3.960 0.000 0.000 0.264 37 G C -1.759 173.149 174.900 0.014 0.000 1.335 37 G CA -0.327 44.732 45.100 -0.068 0.000 0.982 37 G HN 0.448 8.738 8.290 0.000 0.000 0.473 38 Y N -2.146 118.138 120.300 -0.026 0.000 2.571 38 Y HA 0.825 5.375 4.550 0.000 0.000 0.341 38 Y C -1.239 174.725 175.900 0.106 0.000 1.076 38 Y CA -1.885 56.222 58.100 0.012 0.000 1.029 38 Y CB 1.870 40.319 38.460 -0.019 0.000 1.308 38 Y HN 1.240 9.520 8.280 0.000 0.000 0.461 39 Y N 1.963 122.353 120.300 0.150 0.000 2.315 39 Y HA 0.463 5.013 4.550 0.000 0.000 0.324 39 Y C -1.882 174.095 175.900 0.128 0.000 1.062 39 Y CA -1.412 56.707 58.100 0.031 0.000 1.159 39 Y CB 1.510 39.919 38.460 -0.084 0.000 1.145 39 Y HN 0.840 9.120 8.280 0.000 0.000 0.442 40 D N 8.334 128.556 120.400 -0.296 0.000 2.373 40 D HA 0.409 5.049 4.640 0.000 0.000 0.227 40 D C -2.183 173.761 176.300 -0.592 0.000 1.091 40 D CA -2.612 51.171 54.000 -0.362 0.000 0.840 40 D CB 2.126 42.922 40.800 -0.008 0.000 1.060 40 D HN 0.334 8.704 8.370 0.000 0.000 0.502 41 P HA 0.038 4.458 4.420 0.000 0.000 0.229 41 P C 0.530 177.859 177.300 0.050 0.000 1.160 41 P CA 0.556 63.402 63.100 -0.423 0.000 0.777 41 P CB 0.294 31.857 31.700 -0.228 0.000 0.814 42 R N -0.433 120.077 120.500 0.017 0.000 2.356 42 R HA 0.160 4.500 4.340 0.000 0.000 0.234 42 R C 0.540 176.885 176.300 0.076 0.000 0.929 42 R CA -0.064 56.066 56.100 0.050 0.000 1.084 42 R CB -0.187 30.107 30.300 -0.011 0.000 1.105 42 R HN -0.027 8.243 8.270 0.000 0.000 0.515 43 K N -0.751 119.779 120.400 0.216 0.000 11.088 43 K HA -0.381 3.939 4.320 0.000 0.000 0.518 43 K C 1.199 177.847 176.600 0.080 0.000 0.411 43 K CA 3.191 59.521 56.287 0.072 0.000 1.873 43 K CB -1.862 30.477 32.500 -0.268 0.000 0.794 43 K HN 0.406 8.656 8.250 0.000 0.000 1.246 44 T N -4.164 110.398 114.554 0.015 0.000 13.157 44 T HA -0.349 4.001 4.350 0.000 0.000 0.419 44 T C 0.590 175.312 174.700 0.037 0.000 1.441 44 T CA 2.928 65.049 62.100 0.035 0.000 2.364 44 T CB -2.577 66.337 68.868 0.078 0.000 2.813 44 T HN 1.228 9.468 8.240 0.000 0.000 0.644 45 T N 1.310 115.916 114.554 0.086 0.000 2.922 45 T HA 0.652 5.002 4.350 0.000 0.000 0.285 45 T C -1.258 173.479 174.700 0.062 0.000 1.005 45 T CA -1.177 60.971 62.100 0.080 0.000 1.061 45 T CB 1.607 70.546 68.868 0.117 0.000 1.007 45 T HN 0.424 8.664 8.240 0.000 0.000 0.502 46 P HA -0.104 4.316 4.420 0.000 0.000 0.216 46 P C 0.286 177.632 177.300 0.078 0.000 1.153 46 P CA 1.107 64.207 63.100 0.000 0.000 0.858 46 P CB 0.030 31.738 31.700 0.012 0.000 0.789 47 D N -0.058 120.441 120.400 0.166 0.000 2.441 47 D HA 0.042 4.682 4.640 0.000 0.000 0.221 47 D C 0.555 177.095 176.300 0.399 0.000 1.156 47 D CA -0.485 53.679 54.000 0.273 0.000 0.896 47 D CB 0.268 41.191 40.800 0.204 0.000 1.028 47 D HN 0.198 8.568 8.370 0.000 0.000 0.509 48 W N 4.908 126.272 121.300 0.107 0.000 3.107 48 W HA 0.282 4.942 4.660 0.000 0.000 0.293 48 W C -0.762 175.847 176.519 0.150 0.000 1.239 48 W CA -0.403 57.013 57.345 0.119 0.000 1.653 48 W CB -0.608 28.888 29.460 0.060 0.000 1.068 48 W HN 0.163 8.343 8.180 0.000 0.000 0.615 49 L N 1.674 122.901 121.223 0.006 0.000 2.455 49 L HA 0.596 4.936 4.340 0.000 0.000 0.264 49 L C -0.938 175.779 176.870 -0.255 0.000 0.968 49 L CA -0.641 54.081 54.840 -0.196 0.000 0.827 49 L CB 2.212 44.038 42.059 -0.388 0.000 1.317 49 L HN -0.118 8.112 8.230 0.000 0.000 0.407 50 K N 4.829 124.893 120.400 -0.560 0.000 2.723 50 K HA 0.489 4.809 4.320 0.000 0.000 0.229 50 K C -1.894 174.440 176.600 -0.444 0.000 1.022 50 K CA -0.471 55.495 56.287 -0.535 0.000 1.045 50 K CB 1.379 33.463 32.500 -0.694 0.000 1.227 50 K HN 0.515 8.765 8.250 0.000 0.000 0.516 51 V N 2.004 121.773 119.914 -0.242 0.000 2.439 51 V HA 0.181 4.301 4.120 0.000 0.000 0.282 51 V C 0.314 176.351 176.094 -0.094 0.000 1.039 51 V CA -0.901 61.305 62.300 -0.157 0.000 0.913 51 V CB 1.380 33.132 31.823 -0.119 0.000 0.983 51 V HN 0.630 8.820 8.190 0.000 0.000 0.460 52 D N 3.252 123.618 120.400 -0.057 0.000 2.338 52 D HA 0.088 4.728 4.640 0.000 0.000 0.255 52 D C 1.119 177.422 176.300 0.005 0.000 1.237 52 D CA -0.034 53.959 54.000 -0.013 0.000 0.883 52 D CB 1.901 42.713 40.800 0.020 0.000 1.087 52 D HN 0.486 8.856 8.370 0.000 0.000 0.485 53 V N 2.150 122.063 119.914 -0.000 0.000 2.667 53 V HA -0.080 4.040 4.120 0.000 0.000 0.252 53 V C 1.783 177.883 176.094 0.010 0.000 1.065 53 V CA 1.212 63.512 62.300 0.000 0.000 1.083 53 V CB -0.325 31.496 31.823 -0.004 0.000 0.692 53 V HN 0.357 8.547 8.190 0.000 0.000 0.468 54 E N 0.321 120.535 120.200 0.023 0.000 2.201 54 E HA 0.084 4.434 4.350 0.000 0.000 0.193 54 E C 2.291 178.936 176.600 0.074 0.000 0.957 54 E CA 0.377 56.796 56.400 0.033 0.000 0.858 54 E CB -0.118 29.593 29.700 0.018 0.000 0.816 54 E HN 0.298 8.658 8.360 0.000 0.000 0.475 55 R N 0.025 120.580 120.500 0.090 0.000 2.235 55 R HA 0.108 4.448 4.340 0.000 0.000 0.213 55 R C 1.694 178.177 176.300 0.305 0.000 1.059 55 R CA 0.900 57.100 56.100 0.168 0.000 0.997 55 R CB -0.101 30.288 30.300 0.148 0.000 0.884 55 R HN 0.222 8.492 8.270 0.000 0.000 0.462 56 A N 0.466 123.404 122.820 0.196 0.000 1.943 56 A HA -0.002 4.318 4.320 0.000 0.000 0.213 56 A C 2.017 179.694 177.584 0.156 0.000 1.181 56 A CA 0.297 52.453 52.037 0.198 0.000 0.653 56 A CB -0.094 18.954 19.000 0.081 0.000 0.833 56 A HN 0.027 8.177 8.150 0.000 0.000 0.451 57 R N -1.509 119.038 120.500 0.079 0.000 2.200 57 R HA -0.151 4.189 4.340 0.000 0.000 0.234 57 R C 1.769 178.087 176.300 0.031 0.000 1.127 57 R CA 1.570 57.677 56.100 0.013 0.000 0.989 57 R CB -0.625 29.671 30.300 -0.008 0.000 0.869 57 R HN 0.780 9.050 8.270 0.000 0.000 0.459 58 Y N -1.112 119.159 120.300 -0.048 0.000 2.314 58 Y HA -0.128 4.422 4.550 0.000 0.000 0.294 58 Y C 1.389 177.167 175.900 -0.203 0.000 1.119 58 Y CA 0.884 58.889 58.100 -0.159 0.000 1.179 58 Y CB -0.197 38.116 38.460 -0.246 0.000 1.025 58 Y HN -0.052 8.228 8.280 0.000 0.000 0.541 59 W N 0.325 121.636 121.300 0.019 0.000 3.077 59 W HA 0.074 4.734 4.660 0.000 0.000 0.245 59 W C 1.434 177.891 176.519 -0.103 0.000 1.316 59 W CA 0.345 57.659 57.345 -0.051 0.000 1.537 59 W CB 0.143 29.633 29.460 0.049 0.000 1.131 59 W HN 0.120 8.300 8.180 0.000 0.000 0.695 60 L N -0.718 120.524 121.223 0.032 0.000 2.388 60 L HA -0.090 4.250 4.340 0.000 0.000 0.209 60 L C 2.730 179.539 176.870 -0.101 0.000 1.061 60 L CA 0.953 55.774 54.840 -0.033 0.000 0.834 60 L CB -0.712 41.298 42.059 -0.083 0.000 1.029 60 L HN -0.067 8.163 8.230 0.000 0.000 0.473 61 S N 0.548 116.145 115.700 -0.173 0.000 2.368 61 S HA -0.152 4.318 4.470 0.000 0.000 0.226 61 S C 0.975 175.469 174.600 -0.176 0.000 1.044 61 S CA 1.052 59.139 58.200 -0.188 0.000 1.062 61 S CB -1.505 61.542 63.200 -0.255 0.000 0.931 61 S HN 0.189 8.499 8.310 0.000 0.000 0.440 62 V N 0.392 120.162 119.914 -0.239 0.000 2.530 62 V HA 0.740 4.860 4.120 0.000 0.000 0.282 62 V C 0.946 177.003 176.094 -0.061 0.000 1.048 62 V CA -0.511 61.699 62.300 -0.151 0.000 0.997 62 V CB 0.410 32.120 31.823 -0.189 0.000 0.987 62 V HN 0.374 8.564 8.190 0.000 0.000 0.477 63 G N 3.835 112.621 108.800 -0.024 0.000 2.909 63 G HA2 0.376 4.336 3.960 0.000 0.000 0.269 63 G HA3 0.376 4.336 3.960 0.000 0.000 0.269 63 G C 0.589 175.517 174.900 0.046 0.000 0.726 63 G CA 0.150 45.256 45.100 0.009 0.000 2.082 63 G HN 1.565 9.855 8.290 0.000 0.000 0.588 64 A N 1.782 124.656 122.820 0.090 0.000 2.666 64 A HA 0.412 4.732 4.320 0.000 0.000 0.301 64 A C 0.689 178.316 177.584 0.071 0.000 1.470 64 A CA -0.280 51.829 52.037 0.120 0.000 1.159 64 A CB 0.085 19.233 19.000 0.246 0.000 1.116 64 A HN 0.547 8.697 8.150 0.000 0.000 0.548 65 Q N 2.569 122.397 119.800 0.047 0.000 2.330 65 Q HA 0.283 4.623 4.340 0.000 0.000 0.279 65 Q C -2.221 173.795 176.000 0.026 0.000 1.024 65 Q CA -0.615 55.210 55.803 0.036 0.000 0.900 65 Q CB 0.640 29.394 28.738 0.027 0.000 1.221 65 Q HN 0.495 8.765 8.270 0.000 0.000 0.396 66 P HA 0.241 4.661 4.420 0.000 0.000 0.280 66 P C -0.909 176.389 177.300 -0.002 0.000 1.272 66 P CA -0.579 62.530 63.100 0.016 0.000 0.819 66 P CB 0.929 32.655 31.700 0.042 0.000 1.122 67 T N 0.014 114.554 114.554 -0.023 0.000 2.828 67 T HA 0.083 4.433 4.350 0.000 0.000 0.290 67 T C 0.909 175.580 174.700 -0.049 0.000 1.019 67 T CA -0.040 62.039 62.100 -0.035 0.000 1.031 67 T CB 0.013 68.852 68.868 -0.048 0.000 1.001 67 T HN 0.322 8.562 8.240 0.000 0.000 0.531 68 D N 1.128 121.495 120.400 -0.055 0.000 2.178 68 D HA -0.068 4.572 4.640 0.000 0.000 0.201 68 D C 2.234 178.474 176.300 -0.100 0.000 0.980 68 D CA 1.403 55.362 54.000 -0.068 0.000 0.842 68 D CB -0.267 40.499 40.800 -0.058 0.000 0.948 68 D HN 0.731 9.101 8.370 0.000 0.000 0.472 69 T N -2.842 111.640 114.554 -0.120 0.000 3.081 69 T HA 0.402 4.752 4.350 0.000 0.000 0.250 69 T C 1.705 176.272 174.700 -0.223 0.000 1.100 69 T CA 0.462 62.456 62.100 -0.177 0.000 1.038 69 T CB 0.497 69.247 68.868 -0.196 0.000 0.962 69 T HN 0.042 8.282 8.240 0.000 0.000 0.516 70 A N 2.137 124.861 122.820 -0.160 0.000 1.924 70 A HA 0.264 4.584 4.320 0.000 0.000 0.211 70 A C 2.411 179.943 177.584 -0.088 0.000 1.198 70 A CA 0.648 52.599 52.037 -0.144 0.000 0.657 70 A CB -0.494 18.450 19.000 -0.094 0.000 0.852 70 A HN 0.392 8.541 8.150 0.000 0.000 0.454 71 R N 0.132 120.604 120.500 -0.047 0.000 2.120 71 R HA -0.140 4.200 4.340 0.000 0.000 0.234 71 R C 2.331 178.564 176.300 -0.112 0.000 1.123 71 R CA 1.570 57.675 56.100 0.007 0.000 0.975 71 R CB -0.321 29.975 30.300 -0.006 0.000 0.866 71 R HN 0.511 8.781 8.270 0.000 0.000 0.446 72 R N 0.807 121.212 120.500 -0.158 0.000 2.092 72 R HA -0.082 4.258 4.340 0.000 0.000 0.231 72 R C 1.832 178.027 176.300 -0.175 0.000 1.119 72 R CA 1.273 57.262 56.100 -0.185 0.000 0.970 72 R CB -0.275 29.921 30.300 -0.173 0.000 0.864 72 R HN 0.331 8.601 8.270 0.000 0.000 0.440 73 L N 0.978 122.078 121.223 -0.205 0.000 2.599 73 L HA 0.026 4.366 4.340 0.000 0.000 0.230 73 L C 1.732 178.522 176.870 -0.133 0.000 1.141 73 L CA 0.134 54.825 54.840 -0.248 0.000 0.877 73 L CB 0.151 41.956 42.059 -0.424 0.000 1.009 73 L HN 0.236 8.466 8.230 0.000 0.000 0.447 74 L N -1.461 119.749 121.223 -0.022 0.000 2.388 74 L HA 0.055 4.395 4.340 0.000 0.000 0.209 74 L C 2.582 179.567 176.870 0.192 0.000 1.061 74 L CA 0.287 55.185 54.840 0.097 0.000 0.834 74 L CB -0.242 41.944 42.059 0.212 0.000 1.029 74 L HN 0.118 8.348 8.230 0.000 0.000 0.473 75 R N 0.280 120.874 120.500 0.157 0.000 2.115 75 R HA -0.160 4.180 4.340 0.000 0.000 0.226 75 R C 2.205 178.520 176.300 0.024 0.000 1.100 75 R CA 1.285 57.440 56.100 0.090 0.000 0.980 75 R CB 0.002 30.142 30.300 -0.268 0.000 0.875 75 R HN 0.380 8.650 8.270 0.000 0.000 0.445 76 Q N -0.106 119.678 119.800 -0.026 0.000 2.016 76 Q HA -0.104 4.236 4.340 0.000 0.000 0.200 76 Q C 1.636 177.633 176.000 -0.005 0.000 0.978 76 Q CA 1.703 57.490 55.803 -0.026 0.000 0.833 76 Q CB -0.073 28.625 28.738 -0.067 0.000 0.895 76 Q HN 0.404 8.674 8.270 0.000 0.000 0.427 77 A N -0.214 122.595 122.820 -0.018 0.000 2.209 77 A HA 0.205 4.525 4.320 0.000 0.000 0.212 77 A C 1.086 178.680 177.584 0.016 0.000 1.158 77 A CA 0.998 53.026 52.037 -0.015 0.000 0.742 77 A CB -0.394 18.575 19.000 -0.051 0.000 0.790 77 A HN 0.612 8.762 8.150 0.000 0.000 0.472 78 G N -1.634 107.194 108.800 0.047 0.000 2.600 78 G HA2 -0.087 3.873 3.960 0.000 0.000 0.251 78 G HA3 -0.087 3.873 3.960 0.000 0.000 0.251 78 G C 0.219 175.151 174.900 0.054 0.000 1.142 78 G CA 0.014 45.149 45.100 0.058 0.000 0.994 78 G HN 0.764 9.054 8.290 0.000 0.000 0.511 79 V N -1.122 118.849 119.914 0.094 0.000 3.556 79 V HA 0.329 4.449 4.120 0.000 0.000 0.287 79 V C 1.744 177.753 176.094 -0.141 0.000 1.422 79 V CA 0.973 63.261 62.300 -0.019 0.000 1.038 79 V CB -0.173 31.617 31.823 -0.054 0.000 0.850 79 V HN 0.393 8.583 8.190 0.000 0.000 0.437 80 F N -0.083 119.859 119.950 -0.014 0.000 2.694 80 F HA 0.363 4.890 4.527 0.000 0.000 0.292 80 F C 1.422 177.217 175.800 -0.009 0.000 1.121 80 F CA -0.414 57.579 58.000 -0.012 0.000 1.352 80 F CB 0.235 39.225 39.000 -0.017 0.000 1.107 80 F HN -0.125 8.175 8.300 0.000 0.000 0.597 81 R N 2.664 123.255 120.500 0.152 0.000 2.586 81 R HA -0.085 4.255 4.340 0.000 0.000 0.346 81 R C 1.422 177.751 176.300 0.048 0.000 1.044 81 R CA 0.113 56.264 56.100 0.085 0.000 1.004 81 R CB 0.053 30.390 30.300 0.061 0.000 0.968 81 R HN 0.507 8.777 8.270 0.000 0.000 0.438 82 Q N 2.614 122.443 119.800 0.048 0.000 2.123 82 Q HA 0.002 4.342 4.340 0.000 0.000 0.196 82 Q C -0.283 175.728 176.000 0.019 0.000 0.958 82 Q CA -0.052 55.766 55.803 0.025 0.000 0.841 82 Q CB 0.151 28.905 28.738 0.026 0.000 0.915 82 Q HN 0.481 8.751 8.270 0.000 0.000 0.455 83 E N 0.000 120.214 120.200 0.023 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.410 56.400 0.017 0.000 0.976 83 E CB 0.000 29.709 29.700 0.016 0.000 0.812 83 E HN 0.000 8.360 8.360 0.000 0.000 0.440