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 2kxo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLIELLFGR KQKTATVARD RLQIIIAQER AQEGQTPDYL PTLRKALMEV DATA SEQUENCE LSKYVNVSLD NIRISQEKQD GMDVLELNIT LPEQKKVLE 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 3.175 118.885 115.700 0.017 0.000 2.531 2 S HA 0.021 4.503 4.470 0.020 0.000 0.279 2 S C 1.806 176.424 174.600 0.029 0.000 1.305 2 S CA -0.324 57.890 58.200 0.024 0.000 1.058 2 S CB 0.797 64.014 63.200 0.029 0.000 0.899 2 S HN -0.390 7.930 8.310 0.017 0.000 0.493 3 L N 7.913 129.153 121.223 0.029 0.000 2.083 3 L HA -0.217 4.131 4.340 0.013 0.000 0.209 3 L C 1.494 178.397 176.870 0.056 0.000 1.083 3 L CA 2.429 57.285 54.840 0.027 0.000 0.752 3 L CB 0.090 42.160 42.059 0.019 0.000 0.899 3 L HN 0.610 8.856 8.230 0.027 0.000 0.433 4 I N -2.129 118.498 120.570 0.094 0.000 2.381 4 I HA -0.639 3.698 4.170 0.279 0.000 0.255 4 I C 2.086 178.323 176.117 0.201 0.000 1.140 4 I CA 3.380 64.792 61.300 0.186 0.000 1.404 4 I CB -0.569 37.513 38.000 0.136 0.000 1.075 4 I HN -0.430 7.814 8.210 0.075 0.011 0.433 5 E N -0.813 119.452 120.200 0.107 0.000 2.051 5 E HA -0.314 4.104 4.350 0.114 0.000 0.189 5 E C 1.800 178.437 176.600 0.062 0.000 0.979 5 E CA 2.864 59.318 56.400 0.088 0.000 0.803 5 E CB -0.100 29.631 29.700 0.051 0.000 0.761 5 E HN -0.679 7.573 8.360 0.077 0.154 0.451 6 L N -1.755 119.481 121.223 0.023 0.000 2.046 6 L HA -0.267 4.067 4.340 -0.011 0.000 0.208 6 L C 2.827 179.649 176.870 -0.080 0.000 1.077 6 L CA 2.996 57.825 54.840 -0.019 0.000 0.747 6 L CB -0.319 41.725 42.059 -0.025 0.000 0.896 6 L HN -0.771 7.404 8.230 0.026 0.071 0.432 7 L N -1.312 119.834 121.223 -0.128 0.000 2.083 7 L HA -0.362 3.764 4.340 -0.357 0.000 0.209 7 L C 1.089 177.552 176.870 -0.678 0.000 1.083 7 L CA 3.045 57.643 54.840 -0.404 0.000 0.752 7 L CB 0.276 42.068 42.059 -0.446 0.000 0.899 7 L HN 0.315 8.513 8.230 -0.054 0.000 0.433 8 F N -7.908 112.042 119.950 0.000 0.000 2.735 8 F HA 0.070 4.597 4.527 0.001 0.000 0.304 8 F C -0.087 175.714 175.800 0.000 0.000 1.119 8 F CA -0.962 57.039 58.000 0.000 0.000 1.280 8 F CB 0.006 39.006 39.000 0.001 0.000 0.994 8 F HN -0.802 7.538 8.300 0.083 0.010 0.520 9 G N -2.039 106.813 108.800 0.087 0.000 3.186 9 G HA2 -0.122 3.831 3.960 0.079 0.000 0.214 9 G HA3 -0.122 3.863 3.960 0.034 -0.004 0.214 9 G C -0.148 174.779 174.900 0.046 0.000 1.222 9 G CA -0.021 45.115 45.100 0.061 0.000 0.921 9 G HN -0.869 7.242 8.290 0.016 0.189 0.504 10 R N -0.307 120.231 120.500 0.062 0.000 3.436 10 R HA 0.136 4.493 4.340 0.028 0.000 0.247 10 R C -0.776 175.558 176.300 0.057 0.000 1.434 10 R CA -1.140 54.988 56.100 0.046 0.000 1.543 10 R CB -1.655 28.668 30.300 0.038 0.000 1.289 10 R HN -0.297 7.873 8.270 0.098 0.159 0.664 11 K N -1.271 119.156 120.400 0.045 0.000 1.929 11 K HA -0.407 3.933 4.320 0.032 0.000 0.545 11 K C -0.338 176.290 176.600 0.047 0.000 1.695 11 K CA 0.599 56.908 56.287 0.038 0.000 1.020 11 K CB -0.928 31.589 32.500 0.028 0.000 1.614 11 K HN -0.353 7.879 8.250 0.039 0.041 0.730 12 Q N 1.407 121.227 119.800 0.033 0.000 2.307 12 Q HA -0.034 4.324 4.340 0.030 0.000 0.259 12 Q C 0.886 176.903 176.000 0.030 0.000 0.998 12 Q CA -0.214 55.605 55.803 0.027 0.000 0.923 12 Q CB -0.027 28.719 28.738 0.014 0.000 1.196 12 Q HN 0.174 8.460 8.270 0.026 0.000 0.416 13 K N 6.322 126.744 120.400 0.037 0.000 2.148 13 K HA -0.245 4.103 4.320 0.047 0.000 0.204 13 K C 0.247 176.858 176.600 0.018 0.000 1.050 13 K CA 1.413 57.724 56.287 0.040 0.000 0.942 13 K CB 0.239 32.773 32.500 0.057 0.000 0.724 13 K HN 0.399 8.672 8.250 0.038 0.000 0.446 14 T N -2.893 111.663 114.554 0.004 0.000 0.555 14 T HA -0.354 3.991 4.350 -0.009 0.000 0.772 14 T C -1.097 173.603 174.700 -0.000 0.000 0.991 14 T CA 0.895 62.994 62.100 -0.002 0.000 4.066 14 T CB -0.092 68.777 68.868 0.002 0.000 2.298 14 T HN -0.514 7.705 8.240 0.000 0.021 0.398 15 A N -1.386 121.434 122.820 -0.001 0.000 2.433 15 A HA -0.231 4.089 4.320 -0.000 0.000 0.685 15 A C -0.730 176.852 177.584 -0.003 0.000 0.139 15 A CA 0.483 52.520 52.037 0.000 0.000 0.035 15 A CB -0.267 18.736 19.000 0.006 0.000 3.969 15 A HN 0.328 8.476 8.150 -0.002 0.000 0.547 16 T N -1.100 113.451 114.554 -0.004 0.000 2.761 16 T HA 0.068 4.412 4.350 -0.011 0.000 0.296 16 T C 0.098 174.798 174.700 -0.001 0.000 0.934 16 T CA 0.149 62.245 62.100 -0.006 0.000 1.091 16 T CB 0.708 69.572 68.868 -0.007 0.000 0.896 16 T HN -0.121 8.117 8.240 -0.003 0.000 0.515 17 V N 7.308 127.221 119.914 -0.001 0.000 2.809 17 V HA -0.229 3.896 4.120 0.008 0.000 0.256 17 V C -0.165 175.932 176.094 0.004 0.000 1.080 17 V CA 0.536 62.839 62.300 0.005 0.000 1.102 17 V CB -0.419 31.410 31.823 0.009 0.000 0.705 17 V HN 0.486 8.673 8.190 -0.006 0.000 0.475 18 A N -4.049 118.771 122.820 0.001 0.000 2.945 18 A HA -0.255 4.065 4.320 -0.001 0.000 0.263 18 A C -0.810 176.776 177.584 0.003 0.000 1.293 18 A CA 1.393 53.431 52.037 0.001 0.000 0.944 18 A CB -0.924 18.077 19.000 0.002 0.000 1.093 18 A HN -0.120 7.993 8.150 -0.003 0.036 0.786 19 R N -3.734 116.769 120.500 0.005 0.000 2.810 19 R HA 0.059 4.404 4.340 0.008 0.000 0.266 19 R C -2.111 174.195 176.300 0.010 0.000 1.061 19 R CA -1.161 54.944 56.100 0.009 0.000 0.943 19 R CB 2.566 32.874 30.300 0.012 0.000 1.237 19 R HN -0.667 7.537 8.270 0.004 0.069 0.459 20 D N 0.423 120.831 120.400 0.015 0.000 2.433 20 D HA 0.382 5.030 4.640 0.014 0.000 0.236 20 D C -1.519 174.798 176.300 0.027 0.000 1.026 20 D CA -0.940 53.071 54.000 0.018 0.000 0.884 20 D CB 2.868 43.678 40.800 0.017 0.000 1.384 20 D HN -0.111 8.268 8.370 0.015 0.000 0.477 21 R N 0.620 121.142 120.500 0.037 0.000 2.808 21 R HA 0.569 5.064 4.340 0.040 -0.132 0.272 21 R C -1.523 174.810 176.300 0.055 0.000 0.995 21 R CA -1.138 54.991 56.100 0.048 0.000 0.917 21 R CB 3.479 33.817 30.300 0.063 0.000 1.217 21 R HN 0.173 8.464 8.270 0.036 0.000 0.471 22 L N 2.451 123.703 121.223 0.050 0.000 2.439 22 L HA 0.330 4.705 4.340 0.058 0.000 0.270 22 L C -2.268 174.628 176.870 0.042 0.000 0.972 22 L CA -0.304 54.565 54.840 0.048 0.000 0.836 22 L CB 3.651 45.731 42.059 0.035 0.000 1.255 22 L HN 0.869 9.125 8.230 0.044 0.000 0.404 23 Q N 5.720 125.548 119.800 0.047 0.000 2.454 23 Q HA 0.390 4.895 4.340 0.018 -0.154 0.255 23 Q C -1.083 174.928 176.000 0.017 0.000 1.034 23 Q CA -0.964 54.855 55.803 0.026 0.000 0.736 23 Q CB 1.201 29.949 28.738 0.017 0.000 1.210 23 Q HN 0.406 8.714 8.270 0.063 0.000 0.500 24 I N 7.531 128.108 120.570 0.011 0.000 2.297 24 I HA 0.158 4.333 4.170 0.009 0.000 0.291 24 I C -1.323 174.794 176.117 0.000 0.000 1.033 24 I CA -0.441 60.863 61.300 0.007 0.000 1.253 24 I CB 1.140 39.144 38.000 0.007 0.000 1.396 24 I HN 0.259 8.476 8.210 0.012 0.000 0.476 25 I N 8.103 128.670 120.570 -0.004 0.000 2.321 25 I HA 0.217 4.381 4.170 -0.009 0.000 0.291 25 I C -0.569 175.544 176.117 -0.006 0.000 0.998 25 I CA -0.726 60.569 61.300 -0.009 0.000 1.227 25 I CB 0.767 38.756 38.000 -0.018 0.000 1.368 25 I HN 0.336 8.545 8.210 -0.002 0.000 0.466 26 I N 8.438 129.006 120.570 -0.003 0.000 2.354 26 I HA 0.196 4.365 4.170 -0.002 0.000 0.292 26 I C -1.635 174.480 176.117 -0.004 0.000 0.989 26 I CA -0.786 60.513 61.300 -0.001 0.000 1.188 26 I CB 1.824 39.828 38.000 0.006 0.000 1.342 26 I HN -0.085 8.123 8.210 -0.003 0.000 0.457 27 A N 7.662 130.477 122.820 -0.008 0.000 2.586 27 A HA 0.471 4.912 4.320 -0.010 -0.127 0.320 27 A C -1.598 175.975 177.584 -0.018 0.000 1.281 27 A CA -1.250 50.780 52.037 -0.012 0.000 0.775 27 A CB 1.018 20.009 19.000 -0.015 0.000 1.122 27 A HN 0.457 8.602 8.150 -0.009 0.000 0.470 28 Q N 4.215 124.004 119.800 -0.018 0.000 2.296 28 Q HA 0.078 4.390 4.340 -0.047 0.000 0.257 28 Q C -1.313 174.663 176.000 -0.041 0.000 0.942 28 Q CA -0.599 55.183 55.803 -0.036 0.000 0.939 28 Q CB 1.761 30.482 28.738 -0.029 0.000 1.198 28 Q HN -0.197 8.067 8.270 -0.010 0.000 0.429 29 E N 8.311 128.478 120.200 -0.055 0.000 2.191 29 E HA 0.480 4.806 4.350 -0.039 0.000 0.263 29 E C -0.993 175.566 176.600 -0.068 0.000 0.881 29 E CA -0.994 55.376 56.400 -0.049 0.000 0.757 29 E CB 2.073 31.750 29.700 -0.039 0.000 1.147 29 E HN 0.382 8.704 8.360 -0.063 0.000 0.414 30 R N 5.128 125.592 120.500 -0.061 0.000 2.621 30 R HA 0.458 4.747 4.340 -0.084 0.000 0.292 30 R C -1.701 174.573 176.300 -0.043 0.000 0.969 30 R CA -1.192 54.866 56.100 -0.070 0.000 0.887 30 R CB 2.043 32.292 30.300 -0.084 0.000 1.180 30 R HN -0.162 8.081 8.270 -0.046 0.000 0.450 31 A N 3.190 125.986 122.820 -0.040 0.000 2.302 31 A HA 0.223 4.530 4.320 -0.023 0.000 0.285 31 A C -0.089 177.483 177.584 -0.020 0.000 1.105 31 A CA -1.077 50.944 52.037 -0.026 0.000 0.816 31 A CB 1.068 20.053 19.000 -0.025 0.000 1.067 31 A HN 0.252 8.373 8.150 -0.049 0.000 0.489 32 Q N -0.872 118.920 119.800 -0.013 0.000 2.268 32 Q HA -0.340 3.997 4.340 -0.005 0.000 0.213 32 Q C -0.178 175.819 176.000 -0.006 0.000 0.995 32 Q CA 1.756 57.555 55.803 -0.007 0.000 0.901 32 Q CB 0.026 28.761 28.738 -0.005 0.000 0.921 32 Q HN 0.143 8.406 8.270 -0.012 0.000 0.421 33 E N 1.387 121.581 120.200 -0.009 0.000 2.376 33 E HA -0.085 4.263 4.350 -0.003 0.000 0.266 33 E C -0.411 176.185 176.600 -0.007 0.000 1.009 33 E CA 0.342 56.738 56.400 -0.007 0.000 0.902 33 E CB -0.101 29.593 29.700 -0.010 0.000 0.972 33 E HN -0.358 7.956 8.360 -0.012 0.039 0.439 34 G N 3.794 112.596 108.800 0.002 0.000 2.675 34 G HA2 -0.165 3.805 3.960 0.018 0.000 0.686 34 G HA3 -0.165 3.798 3.960 0.006 0.000 0.686 34 G C -2.098 172.816 174.900 0.023 0.000 1.215 34 G CA -0.561 44.546 45.100 0.012 0.000 0.777 34 G HN -0.005 8.287 8.290 0.004 0.000 0.638 35 Q N 0.753 120.578 119.800 0.041 0.000 3.019 35 Q HA 0.118 4.484 4.340 0.043 0.000 0.337 35 Q C -1.291 174.754 176.000 0.074 0.000 0.900 35 Q CA -0.676 55.155 55.803 0.047 0.000 0.800 35 Q CB 3.047 31.803 28.738 0.031 0.000 1.437 35 Q HN 0.057 8.356 8.270 0.048 0.000 0.505 36 T N 1.704 116.292 114.554 0.058 0.000 2.481 36 T HA -0.211 4.159 4.350 0.034 0.000 0.509 36 T C -2.091 172.669 174.700 0.099 0.000 0.816 36 T CA -0.478 61.654 62.100 0.054 0.000 2.695 36 T CB -0.885 68.007 68.868 0.039 0.000 1.693 36 T HN 0.154 8.420 8.240 0.042 0.000 0.491 37 P HA -0.047 4.551 4.420 0.297 0.000 0.259 37 P C -1.160 176.163 177.300 0.039 0.000 1.353 37 P CA 0.003 63.205 63.100 0.171 0.000 0.727 37 P CB 0.520 32.282 31.700 0.104 0.000 1.300 38 D N -5.208 115.167 120.400 -0.041 0.000 2.942 38 D HA -0.207 4.345 4.640 -0.147 0.000 0.251 38 D C -0.433 175.481 176.300 -0.644 0.000 1.054 38 D CA 0.768 54.601 54.000 -0.279 0.000 0.826 38 D CB -0.453 40.149 40.800 -0.329 0.000 1.044 38 D HN 0.255 8.653 8.370 0.048 0.000 0.429 39 Y N -2.797 117.501 120.300 -0.003 0.000 2.589 39 Y HA -0.013 4.534 4.550 -0.004 0.000 0.274 39 Y C 0.417 176.314 175.900 -0.005 0.000 1.177 39 Y CA 0.881 58.978 58.100 -0.004 0.000 1.123 39 Y CB 0.748 39.205 38.460 -0.005 0.000 1.330 39 Y HN -0.366 7.961 8.280 0.078 0.000 0.518 40 L N 0.904 122.213 121.223 0.143 0.000 1.988 40 L HA -0.011 4.376 4.340 0.079 0.000 0.207 40 L C -0.401 176.492 176.870 0.039 0.000 1.071 40 L CA 4.163 59.049 54.840 0.077 0.000 0.744 40 L CB -2.586 39.508 42.059 0.059 0.000 0.893 40 L HN 0.162 8.488 8.230 0.159 0.000 0.433 41 P HA -0.005 4.418 4.420 0.005 0.000 0.230 41 P C 1.464 178.759 177.300 -0.010 0.000 1.158 41 P CA 2.285 65.384 63.100 -0.000 0.000 0.769 41 P CB -0.529 31.164 31.700 -0.011 0.000 0.807 42 T N 1.708 116.253 114.554 -0.015 0.000 2.770 42 T HA -0.178 4.150 4.350 -0.037 0.000 0.258 42 T C 1.875 176.576 174.700 0.001 0.000 1.039 42 T CA 4.188 66.273 62.100 -0.025 0.000 1.143 42 T CB -0.228 68.608 68.868 -0.054 0.000 0.866 42 T HN -0.293 7.756 8.240 -0.004 0.189 0.428 43 L N 0.598 121.835 121.223 0.023 0.000 2.056 43 L HA -0.351 3.999 4.340 0.016 0.000 0.207 43 L C 1.755 178.631 176.870 0.011 0.000 1.078 43 L CA 3.256 58.109 54.840 0.021 0.000 0.749 43 L CB -0.381 41.698 42.059 0.034 0.000 0.901 43 L HN -0.488 7.766 8.230 0.040 0.000 0.433 44 R N -1.496 119.011 120.500 0.012 0.000 2.091 44 R HA -0.429 3.916 4.340 0.008 0.000 0.238 44 R C 1.698 178.001 176.300 0.006 0.000 1.136 44 R CA 3.704 59.809 56.100 0.008 0.000 0.959 44 R CB -0.316 29.989 30.300 0.009 0.000 0.856 44 R HN -0.385 7.895 8.270 0.017 0.000 0.437 45 K N -0.935 119.466 120.400 0.002 0.000 2.026 45 K HA -0.308 4.015 4.320 0.004 0.000 0.208 45 K C 1.914 178.516 176.600 0.004 0.000 1.048 45 K CA 3.350 59.639 56.287 0.002 0.000 0.929 45 K CB -0.188 32.309 32.500 -0.004 0.000 0.713 45 K HN -0.632 7.619 8.250 0.001 0.000 0.439 46 A N -1.460 121.360 122.820 -0.000 0.000 1.972 46 A HA -0.210 4.112 4.320 0.002 0.000 0.219 46 A C 2.546 180.127 177.584 -0.005 0.000 1.169 46 A CA 2.899 54.934 52.037 -0.003 0.000 0.635 46 A CB -0.824 18.169 19.000 -0.011 0.000 0.810 46 A HN -0.491 7.658 8.150 -0.002 0.000 0.446 47 L N -1.928 119.292 121.223 -0.004 0.000 2.072 47 L HA -0.342 3.988 4.340 -0.017 0.000 0.205 47 L C 2.536 179.413 176.870 0.012 0.000 1.079 47 L CA 2.904 57.742 54.840 -0.004 0.000 0.752 47 L CB -0.182 41.876 42.059 -0.002 0.000 0.906 47 L HN -0.137 7.984 8.230 -0.001 0.109 0.436 48 M N -1.343 118.266 119.600 0.014 0.000 2.175 48 M HA -0.345 4.148 4.480 0.021 0.000 0.264 48 M C 2.820 179.138 176.300 0.031 0.000 1.063 48 M CA 2.760 58.072 55.300 0.020 0.000 1.119 48 M CB -1.185 31.424 32.600 0.015 0.000 1.377 48 M HN 0.338 8.554 8.290 0.010 0.080 0.415 49 E N -0.456 119.764 120.200 0.033 0.000 2.086 49 E HA -0.052 4.325 4.350 0.045 0.000 0.190 49 E C 2.909 179.560 176.600 0.086 0.000 0.975 49 E CA 2.054 58.483 56.400 0.049 0.000 0.813 49 E CB -0.073 29.651 29.700 0.041 0.000 0.768 49 E HN -0.224 8.136 8.360 0.024 0.014 0.457 50 V N 1.129 121.088 119.914 0.075 0.000 2.295 50 V HA -0.419 3.847 4.120 0.243 0.000 0.246 50 V C 1.768 177.968 176.094 0.176 0.000 1.049 50 V CA 4.128 66.498 62.300 0.117 0.000 1.024 50 V CB -0.287 31.500 31.823 -0.060 0.000 0.648 50 V HN 0.155 8.256 8.190 0.038 0.111 0.447 51 L N -2.096 119.180 121.223 0.088 0.000 1.994 51 L HA -0.450 3.955 4.340 0.108 0.000 0.208 51 L C 2.329 179.257 176.870 0.097 0.000 1.071 51 L CA 3.663 58.557 54.840 0.090 0.000 0.745 51 L CB -0.819 41.269 42.059 0.049 0.000 0.892 51 L HN 0.411 8.558 8.230 0.050 0.113 0.431 52 S N -2.241 113.503 115.700 0.074 0.000 2.420 52 S HA -0.268 4.228 4.470 0.044 0.000 0.237 52 S C 1.160 175.795 174.600 0.058 0.000 1.023 52 S CA 2.895 61.127 58.200 0.055 0.000 0.991 52 S CB -0.259 62.966 63.200 0.042 0.000 0.792 52 S HN -0.388 7.961 8.310 0.064 0.000 0.488 53 K N 0.850 121.307 120.400 0.096 0.000 2.102 53 K HA -0.024 4.298 4.320 0.003 0.000 0.208 53 K C 1.536 178.148 176.600 0.020 0.000 1.027 53 K CA 1.780 58.098 56.287 0.052 0.000 0.958 53 K CB 0.431 32.978 32.500 0.080 0.000 0.819 53 K HN -0.772 7.418 8.250 0.139 0.144 0.453 54 Y N -3.528 116.774 120.300 0.005 0.000 2.333 54 Y HA -0.257 4.295 4.550 0.004 0.000 0.290 54 Y C 0.737 176.641 175.900 0.005 0.000 1.144 54 Y CA 2.967 61.070 58.100 0.005 0.000 1.228 54 Y CB 0.400 38.864 38.460 0.006 0.000 0.985 54 Y HN 0.161 8.659 8.280 0.531 0.101 0.542 55 V N -2.822 117.182 119.914 0.151 0.000 2.864 55 V HA 0.042 4.207 4.120 0.075 0.000 0.314 55 V C -1.130 174.994 176.094 0.051 0.000 1.073 55 V CA -2.052 60.299 62.300 0.086 0.000 0.956 55 V CB 2.615 34.486 31.823 0.080 0.000 1.023 55 V HN -0.251 7.891 8.190 0.167 0.148 0.435 56 N N 5.016 123.736 118.700 0.034 0.000 3.229 56 N HA 0.037 4.788 4.740 0.018 0.000 0.275 56 N C -1.205 174.319 175.510 0.022 0.000 1.225 56 N CA -0.618 52.445 53.050 0.021 0.000 1.119 56 N CB -1.068 37.427 38.487 0.014 0.000 1.392 56 N HN 0.319 8.720 8.380 0.034 0.000 0.520 57 V N -2.047 117.882 119.914 0.025 0.000 2.577 57 V HA 0.316 4.447 4.120 0.019 0.000 0.303 57 V C -1.000 175.106 176.094 0.020 0.000 1.042 57 V CA -2.279 60.034 62.300 0.022 0.000 0.872 57 V CB 2.699 34.538 31.823 0.026 0.000 0.998 57 V HN -0.788 7.381 8.190 0.029 0.039 0.423 58 S N 3.621 119.330 115.700 0.015 0.000 2.565 58 S HA 0.155 4.633 4.470 0.013 0.000 0.274 58 S C 1.207 175.815 174.600 0.013 0.000 1.309 58 S CA -1.955 56.253 58.200 0.013 0.000 1.043 58 S CB 1.074 64.281 63.200 0.010 0.000 0.939 58 S HN 0.338 8.656 8.310 0.015 0.000 0.504 59 L N 4.754 125.984 121.223 0.013 0.000 2.661 59 L HA -0.154 4.194 4.340 0.013 0.000 0.236 59 L C 0.717 177.593 176.870 0.010 0.000 1.176 59 L CA 1.595 56.442 54.840 0.012 0.000 0.836 59 L CB -1.123 40.942 42.059 0.010 0.000 0.960 59 L HN 0.705 8.942 8.230 0.012 0.000 0.455 60 D N -0.692 119.713 120.400 0.010 0.000 2.289 60 D HA 0.019 4.663 4.640 0.008 0.000 0.207 60 D C 0.795 177.101 176.300 0.009 0.000 0.966 60 D CA 1.900 55.906 54.000 0.009 0.000 0.868 60 D CB 0.341 41.146 40.800 0.008 0.000 0.943 60 D HN -0.675 7.564 8.370 0.010 0.137 0.514 61 N N -1.378 117.329 118.700 0.011 0.000 2.238 61 N HA 0.154 4.901 4.740 0.011 0.000 0.222 61 N C -1.935 173.583 175.510 0.013 0.000 1.133 61 N CA -0.803 52.254 53.050 0.012 0.000 0.854 61 N CB 0.572 39.067 38.487 0.014 0.000 1.041 61 N HN 0.300 8.538 8.380 0.012 0.150 0.510 62 I N 0.592 121.169 120.570 0.012 0.000 2.297 62 I HA -0.012 4.166 4.170 0.014 0.000 0.291 62 I C -1.087 175.036 176.117 0.010 0.000 1.033 62 I CA -0.878 60.429 61.300 0.012 0.000 1.253 62 I CB -0.175 37.833 38.000 0.013 0.000 1.396 62 I HN -0.973 7.161 8.210 0.011 0.082 0.476 63 R N 8.685 129.191 120.500 0.010 0.000 2.229 63 R HA 0.372 4.716 4.340 0.007 0.000 0.328 63 R C -1.734 174.569 176.300 0.006 0.000 1.009 63 R CA -0.836 55.268 56.100 0.007 0.000 0.864 63 R CB 1.359 31.663 30.300 0.007 0.000 1.085 63 R HN -0.089 8.188 8.270 0.011 0.000 0.453 64 I N 5.512 126.085 120.570 0.005 0.000 2.474 64 I HA 0.292 4.465 4.170 0.005 0.000 0.294 64 I C -0.666 175.452 176.117 0.003 0.000 1.005 64 I CA -0.865 60.438 61.300 0.004 0.000 1.113 64 I CB 2.824 40.827 38.000 0.005 0.000 1.289 64 I HN 0.334 8.547 8.210 0.005 0.000 0.436 65 S N 6.568 122.269 115.700 0.002 0.000 2.511 65 S HA 0.257 4.727 4.470 0.001 0.000 0.233 65 S C -2.141 172.460 174.600 0.001 0.000 1.104 65 S CA -0.166 58.034 58.200 0.000 0.000 1.129 65 S CB 1.498 64.696 63.200 -0.002 0.000 1.159 65 S HN 0.202 8.513 8.310 0.002 0.000 0.451 66 Q N 7.491 127.292 119.800 0.002 0.000 2.260 66 Q HA 0.052 4.394 4.340 0.004 0.000 0.242 66 Q C -0.462 175.539 176.000 0.002 0.000 0.932 66 Q CA 0.213 56.018 55.803 0.004 0.000 0.891 66 Q CB 1.332 30.074 28.738 0.006 0.000 1.222 66 Q HN 0.315 8.587 8.270 0.002 0.000 0.453 67 E N 4.429 124.630 120.200 0.002 0.000 2.432 67 E HA 0.295 4.645 4.350 0.000 0.000 0.272 67 E C -1.726 174.875 176.600 0.002 0.000 0.937 67 E CA -0.588 55.813 56.400 0.000 0.000 0.812 67 E CB 2.525 32.223 29.700 -0.003 0.000 1.377 67 E HN 0.062 8.424 8.360 0.004 0.000 0.399 68 K N 2.693 123.095 120.400 0.003 0.000 2.098 68 K HA 0.467 4.951 4.320 0.005 -0.161 0.258 68 K C -0.623 175.979 176.600 0.002 0.000 0.973 68 K CA -1.060 55.229 56.287 0.005 0.000 0.898 68 K CB 2.371 34.876 32.500 0.008 0.000 1.057 68 K HN 0.232 8.484 8.250 0.003 0.000 0.447 69 Q N 2.885 122.686 119.800 0.001 0.000 2.487 69 Q HA 0.110 4.450 4.340 -0.000 0.000 0.234 69 Q C -1.694 174.305 176.000 -0.001 0.000 0.828 69 Q CA 0.270 56.073 55.803 -0.001 0.000 0.907 69 Q CB 2.023 30.759 28.738 -0.003 0.000 1.462 69 Q HN 0.151 8.626 8.270 0.002 -0.204 0.442 70 D N 6.398 126.798 120.400 -0.000 0.000 3.927 70 D HA -0.330 4.310 4.640 0.000 0.000 0.142 70 D C 0.230 176.530 176.300 -0.000 0.000 0.830 70 D CA 1.965 55.964 54.000 -0.001 0.000 1.091 70 D CB -0.961 39.838 40.800 -0.003 0.000 0.495 70 D HN 0.422 8.792 8.370 0.001 0.000 0.489 71 G N -1.939 106.859 108.800 -0.004 0.000 3.434 71 G HA2 0.033 3.992 3.960 -0.003 0.000 0.258 71 G HA3 0.033 3.988 3.960 -0.009 0.000 0.258 71 G C -2.098 172.796 174.900 -0.011 0.000 1.128 71 G CA -0.335 44.761 45.100 -0.007 0.000 0.792 71 G HN 0.134 8.421 8.290 -0.005 0.000 0.539 72 M N 1.745 121.340 119.600 -0.008 0.000 2.259 72 M HA 0.651 5.264 4.480 -0.015 -0.142 0.304 72 M C -2.866 173.431 176.300 -0.005 0.000 1.019 72 M CA -0.371 54.923 55.300 -0.010 0.000 0.922 72 M CB 3.291 35.884 32.600 -0.012 0.000 1.600 72 M HN -0.006 8.075 8.290 -0.005 0.206 0.433 73 D N 6.125 126.523 120.400 -0.004 0.000 2.481 73 D HA 0.688 5.471 4.640 0.003 -0.141 0.244 73 D C -1.676 174.624 176.300 0.000 0.000 1.057 73 D CA -1.294 52.708 54.000 0.003 0.000 0.848 73 D CB 4.484 45.292 40.800 0.013 0.000 1.388 73 D HN 0.039 8.404 8.370 -0.008 0.000 0.475 74 V N 1.001 120.915 119.914 0.001 0.000 2.524 74 V HA 0.557 4.885 4.120 -0.002 -0.209 0.297 74 V C -1.866 174.229 176.094 0.001 0.000 1.035 74 V CA -1.325 60.974 62.300 -0.002 0.000 0.867 74 V CB 2.667 34.486 31.823 -0.007 0.000 1.004 74 V HN 0.923 9.002 8.190 0.002 0.112 0.426 75 L N 7.903 129.128 121.223 0.003 0.000 2.276 75 L HA 0.345 4.805 4.340 0.004 -0.119 0.286 75 L C -1.786 175.084 176.870 0.000 0.000 1.024 75 L CA -1.412 53.431 54.840 0.004 0.000 0.826 75 L CB 1.910 43.975 42.059 0.010 0.000 1.211 75 L HN 0.156 8.388 8.230 0.004 0.000 0.422 76 E N 7.257 127.455 120.200 -0.002 0.000 2.130 76 E HA 0.186 4.532 4.350 -0.007 0.000 0.284 76 E C -2.292 174.307 176.600 -0.002 0.000 1.018 76 E CA -0.793 55.603 56.400 -0.006 0.000 0.817 76 E CB 1.938 31.631 29.700 -0.011 0.000 1.078 76 E HN 0.380 8.739 8.360 -0.002 0.000 0.396 77 L N 7.044 128.267 121.223 -0.000 0.000 2.356 77 L HA 0.604 5.121 4.340 0.004 -0.175 0.277 77 L C -2.640 174.234 176.870 0.006 0.000 0.996 77 L CA -0.944 53.899 54.840 0.004 0.000 0.822 77 L CB 3.724 45.786 42.059 0.006 0.000 1.256 77 L HN -0.267 7.962 8.230 -0.001 0.000 0.413 78 N N 6.203 124.908 118.700 0.008 0.000 2.399 78 N HA 0.747 5.700 4.740 0.015 -0.204 0.284 78 N C -1.627 173.893 175.510 0.016 0.000 1.025 78 N CA -0.931 52.126 53.050 0.012 0.000 0.885 78 N CB 3.385 41.878 38.487 0.009 0.000 1.339 78 N HN -0.140 8.244 8.380 0.007 0.000 0.487 79 I N 5.372 125.954 120.570 0.022 0.000 2.474 79 I HA 0.483 4.664 4.170 0.020 0.000 0.294 79 I C -1.024 175.109 176.117 0.026 0.000 1.005 79 I CA -1.669 59.645 61.300 0.023 0.000 1.113 79 I CB 3.039 41.054 38.000 0.024 0.000 1.289 79 I HN 1.058 9.173 8.210 0.024 0.109 0.436 80 T N 8.361 122.929 114.554 0.024 0.000 2.770 80 T HA 0.233 4.600 4.350 0.029 0.000 0.297 80 T C -0.984 173.730 174.700 0.023 0.000 0.997 80 T CA -0.263 61.852 62.100 0.025 0.000 0.949 80 T CB 0.370 69.251 68.868 0.022 0.000 0.941 80 T HN -0.000 8.253 8.240 0.021 0.000 0.457 81 L N 7.161 128.399 121.223 0.025 0.000 2.361 81 L HA 0.267 4.622 4.340 0.024 0.000 0.278 81 L C -1.423 175.458 176.870 0.019 0.000 1.113 81 L CA -2.087 52.767 54.840 0.023 0.000 0.849 81 L CB -0.010 42.064 42.059 0.025 0.000 1.155 81 L HN 0.356 8.508 8.230 0.027 0.095 0.452 82 P HA 0.149 4.576 4.420 0.013 0.000 0.279 82 P C -1.402 175.905 177.300 0.011 0.000 1.282 82 P CA -1.047 62.060 63.100 0.013 0.000 0.788 82 P CB 0.606 32.313 31.700 0.012 0.000 1.139 83 E N -2.951 117.254 120.200 0.009 0.000 2.210 83 E HA 0.215 4.570 4.350 0.007 0.000 0.266 83 E C -0.917 175.686 176.600 0.005 0.000 0.883 83 E CA -0.680 55.724 56.400 0.007 0.000 0.761 83 E CB 0.685 30.389 29.700 0.006 0.000 1.156 83 E HN 0.171 8.536 8.360 0.008 0.000 0.412 84 Q N 1.256 121.058 119.800 0.004 0.000 2.407 84 Q HA 0.011 4.352 4.340 0.002 0.000 0.231 84 Q C -0.346 175.654 176.000 0.001 0.000 0.668 84 Q CA -0.122 55.683 55.803 0.003 0.000 1.042 84 Q CB -0.295 28.444 28.738 0.003 0.000 1.413 84 Q HN 0.198 8.471 8.270 0.005 0.000 0.350 85 K N 2.167 122.568 120.400 0.002 0.000 2.057 85 K HA -0.179 4.141 4.320 0.000 0.000 0.207 85 K C -0.069 176.530 176.600 -0.001 0.000 1.049 85 K CA 1.457 57.744 56.287 0.001 0.000 0.931 85 K CB 0.096 32.597 32.500 0.001 0.000 0.714 85 K HN 0.001 8.252 8.250 0.002 0.000 0.440 86 K N -1.101 119.299 120.400 -0.000 0.000 7.076 86 K HA -0.210 4.109 4.320 -0.001 0.000 0.574 86 K C -0.615 175.984 176.600 -0.001 0.000 2.583 86 K CA 0.065 56.351 56.287 -0.001 0.000 2.032 86 K CB 0.388 32.888 32.500 -0.001 0.000 2.232 86 K HN -0.454 7.796 8.250 0.000 0.000 0.189 87 V N -1.551 118.362 119.914 -0.001 0.000 3.996 87 V HA -0.208 3.911 4.120 -0.001 0.000 0.296 87 V C -0.504 175.589 176.094 -0.002 0.000 1.074 87 V CA 0.447 62.746 62.300 -0.001 0.000 1.132 87 V CB 0.434 32.256 31.823 -0.001 0.000 1.161 87 V HN -0.185 8.004 8.190 -0.001 0.000 0.475 88 L N 1.600 122.822 121.223 -0.002 0.000 2.264 88 L HA 0.210 4.548 4.340 -0.003 0.000 0.289 88 L C -0.275 176.594 176.870 -0.002 0.000 1.044 88 L CA -0.262 54.577 54.840 -0.002 0.000 0.807 88 L CB -0.280 41.778 42.059 -0.002 0.000 1.192 88 L HN 0.076 8.305 8.230 -0.002 0.000 0.425 89 E N 0.000 120.198 120.200 -0.003 0.000 2.725 89 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 89 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 89 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 89 E HN 0.000 8.358 8.360 -0.003 0.000 0.440