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 1nmr_8_A DATA FIRST_RESID 1 DATA SEQUENCE GSSLASQGQN LSTVLANLTP EQQKNVLGER LYNHIVAINP AAAAKVTGML DATA SEQUENCE LEMDNGEILN LLDTPGLLDA KVQEALEVLN RHMNV 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 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 1.718 117.418 115.700 0.000 0.000 2.524 2 S HA 0.164 4.634 4.470 0.000 0.000 0.222 2 S C 1.175 175.775 174.600 0.000 0.000 1.040 2 S CA 0.333 58.533 58.200 0.000 0.000 0.915 2 S CB 1.024 64.224 63.200 0.000 0.000 0.831 2 S HN 0.096 8.406 8.310 0.000 0.000 0.492 3 S N 3.437 119.137 115.700 0.000 0.000 2.324 3 S HA -0.072 4.398 4.470 0.000 0.000 0.210 3 S C 0.507 175.107 174.600 0.000 0.000 1.027 3 S CA 1.085 59.285 58.200 0.000 0.000 0.945 3 S CB -0.260 62.940 63.200 0.000 0.000 0.908 3 S HN -0.167 8.143 8.310 0.000 0.000 0.496 4 L N 0.125 121.348 121.223 0.000 0.000 2.672 4 L HA 0.362 4.702 4.340 0.000 0.000 0.238 4 L C -1.126 175.744 176.870 0.000 0.000 1.392 4 L CA -1.088 53.752 54.840 0.000 0.000 1.238 4 L CB -1.476 40.583 42.059 0.000 0.000 1.548 4 L HN -0.448 7.782 8.230 0.000 0.000 0.423 5 A N 0.896 123.716 122.820 0.000 0.000 2.401 5 A HA 0.075 4.395 4.320 0.000 0.000 0.259 5 A C 0.278 177.862 177.584 0.000 0.000 1.103 5 A CA 0.011 52.048 52.037 0.000 0.000 0.789 5 A CB 0.594 19.594 19.000 0.000 0.000 1.035 5 A HN -0.357 7.713 8.150 0.000 0.080 0.491 6 S N 0.824 116.524 115.700 0.000 0.000 2.468 6 S HA -0.079 4.391 4.470 0.000 0.000 0.226 6 S C -0.497 174.103 174.600 0.000 0.000 1.051 6 S CA 0.555 58.755 58.200 0.000 0.000 0.943 6 S CB 0.439 63.639 63.200 0.000 0.000 0.810 6 S HN 0.315 8.625 8.310 0.000 0.000 0.509 7 Q N 0.842 120.642 119.800 0.000 0.000 2.332 7 Q HA 0.063 4.404 4.340 0.000 0.000 0.263 7 Q C 0.271 176.271 176.000 0.000 0.000 0.979 7 Q CA 0.277 56.080 55.803 0.000 0.000 0.885 7 Q CB 0.486 29.224 28.738 0.000 0.000 1.218 7 Q HN -0.302 7.969 8.270 0.000 0.000 0.405 8 G N 1.180 109.980 108.800 0.000 0.000 3.042 8 G HA2 0.038 3.998 3.960 0.000 0.000 0.212 8 G HA3 0.038 3.998 3.960 0.000 0.000 0.212 8 G C 0.055 174.955 174.900 0.000 0.000 1.166 8 G CA 0.115 45.215 45.100 0.000 0.000 0.767 8 G HN 0.443 8.733 8.290 0.000 0.000 0.546 9 Q N -0.028 119.772 119.800 0.000 0.000 2.526 9 Q HA 0.160 4.500 4.340 0.000 0.000 0.353 9 Q C -0.572 175.428 176.000 0.000 0.000 0.977 9 Q CA -1.476 54.327 55.803 0.000 0.000 1.027 9 Q CB -1.536 27.202 28.738 0.000 0.000 1.272 9 Q HN -0.000 8.213 8.270 0.000 0.057 0.420 10 N N 2.264 120.964 118.700 0.000 0.000 2.030 10 N HA -0.353 4.387 4.740 0.000 0.000 0.194 10 N C 1.658 177.168 175.510 0.000 0.000 1.074 10 N CA 3.607 56.657 53.050 0.000 0.000 0.860 10 N CB -0.125 38.362 38.487 0.000 0.000 1.055 10 N HN -0.539 7.759 8.380 0.000 0.083 0.429 11 L N -3.381 117.842 121.223 0.000 0.000 2.051 11 L HA -0.303 4.037 4.340 0.000 0.000 0.214 11 L C 1.882 178.752 176.870 0.000 0.000 1.076 11 L CA 3.458 58.298 54.840 0.000 0.000 0.758 11 L CB -1.036 41.023 42.059 -0.000 0.000 0.890 11 L HN -0.039 8.191 8.230 0.000 0.000 0.433 12 S N -2.655 113.045 115.700 0.000 0.000 2.400 12 S HA -0.299 4.171 4.470 0.000 0.000 0.232 12 S C 1.314 175.915 174.600 0.001 0.000 1.025 12 S CA 2.853 61.053 58.200 0.000 0.000 0.993 12 S CB -0.415 62.785 63.200 0.000 0.000 0.808 12 S HN 0.245 8.544 8.310 0.000 0.010 0.478 13 T N 0.657 115.212 114.554 0.001 0.000 3.057 13 T HA -0.003 4.348 4.350 0.001 0.000 0.254 13 T C 0.721 175.421 174.700 0.001 0.000 1.094 13 T CA 2.299 64.400 62.100 0.001 0.000 1.088 13 T CB 0.562 69.430 68.868 0.001 0.000 0.934 13 T HN -0.265 7.830 8.240 0.001 0.145 0.497 14 V N 2.346 122.261 119.914 0.001 0.000 2.307 14 V HA -0.396 3.725 4.120 0.001 0.000 0.245 14 V C 1.399 177.494 176.094 0.001 0.000 1.045 14 V CA 3.937 66.237 62.300 0.001 0.000 1.024 14 V CB -0.051 31.772 31.823 0.001 0.000 0.651 14 V HN -0.833 7.183 8.190 0.001 0.174 0.449 15 L N -1.363 119.861 121.223 0.001 0.000 2.353 15 L HA -0.264 4.077 4.340 0.002 0.000 0.220 15 L C 1.718 178.589 176.870 0.002 0.000 1.133 15 L CA 2.287 57.127 54.840 0.001 0.000 0.798 15 L CB -0.418 41.642 42.059 0.001 0.000 0.922 15 L HN -0.448 7.783 8.230 0.001 0.000 0.445 16 A N -1.342 121.479 122.820 0.002 0.000 1.972 16 A HA -0.237 4.085 4.320 0.002 0.000 0.219 16 A C 0.998 178.583 177.584 0.002 0.000 1.169 16 A CA 2.528 54.566 52.037 0.002 0.000 0.635 16 A CB -0.601 18.400 19.000 0.002 0.000 0.810 16 A HN -0.484 7.488 8.150 0.002 0.179 0.446 17 N N -4.424 114.277 118.700 0.002 0.000 2.461 17 N HA -0.041 4.700 4.740 0.002 0.000 0.188 17 N C -0.834 174.678 175.510 0.003 0.000 1.134 17 N CA 0.551 53.602 53.050 0.002 0.000 0.878 17 N CB 0.957 39.446 38.487 0.002 0.000 0.972 17 N HN -0.533 7.827 8.380 0.002 0.021 0.456 18 L N 0.354 121.579 121.223 0.003 0.000 2.783 18 L HA 0.282 4.624 4.340 0.003 0.000 0.235 18 L C -0.220 176.652 176.870 0.004 0.000 1.260 18 L CA -0.936 53.906 54.840 0.003 0.000 1.184 18 L CB -1.934 40.127 42.059 0.003 0.000 1.472 18 L HN -0.445 7.577 8.230 0.003 0.210 0.426 19 T N 3.663 118.220 114.554 0.004 0.000 2.781 19 T HA 0.159 4.513 4.350 0.005 0.000 0.252 19 T C -0.184 174.519 174.700 0.006 0.000 1.039 19 T CA 4.638 66.741 62.100 0.005 0.000 1.147 19 T CB -1.954 66.917 68.868 0.005 0.000 0.865 19 T HN -0.411 7.778 8.240 0.004 0.054 0.423 20 P HA -0.009 4.416 4.420 0.008 0.000 0.219 20 P C 1.173 178.478 177.300 0.008 0.000 1.150 20 P CA 2.669 65.773 63.100 0.007 0.000 0.814 20 P CB -0.284 31.420 31.700 0.006 0.000 0.787 21 E N -2.571 117.632 120.200 0.007 0.000 2.028 21 E HA -0.356 3.998 4.350 0.007 0.000 0.190 21 E C 1.813 178.417 176.600 0.007 0.000 0.984 21 E CA 3.258 59.661 56.400 0.006 0.000 0.800 21 E CB -0.315 29.388 29.700 0.005 0.000 0.758 21 E HN 0.303 8.649 8.360 0.006 0.018 0.448 22 Q N -1.503 118.301 119.800 0.006 0.000 1.990 22 Q HA -0.299 4.044 4.340 0.005 0.000 0.200 22 Q C 2.479 178.484 176.000 0.008 0.000 0.980 22 Q CA 2.513 58.320 55.803 0.006 0.000 0.832 22 Q CB -0.275 28.465 28.738 0.005 0.000 0.897 22 Q HN -0.702 7.571 8.270 0.006 0.000 0.427 23 Q N 0.007 119.812 119.800 0.009 0.000 2.118 23 Q HA -0.402 3.946 4.340 0.012 0.000 0.211 23 Q C 2.247 178.256 176.000 0.015 0.000 0.998 23 Q CA 3.508 59.318 55.803 0.012 0.000 0.872 23 Q CB -0.323 28.421 28.738 0.011 0.000 0.925 23 Q HN -0.051 8.224 8.270 0.008 0.000 0.414 24 K N -2.377 118.031 120.400 0.014 0.000 2.063 24 K HA -0.404 3.928 4.320 0.020 0.000 0.208 24 K C 2.389 179.000 176.600 0.018 0.000 1.048 24 K CA 3.358 59.655 56.287 0.017 0.000 0.928 24 K CB -0.538 31.971 32.500 0.015 0.000 0.713 24 K HN -0.607 7.646 8.250 0.012 0.004 0.442 25 N N -0.236 118.472 118.700 0.013 0.000 2.025 25 N HA -0.276 4.471 4.740 0.010 0.000 0.194 25 N C 2.247 177.764 175.510 0.013 0.000 1.044 25 N CA 2.668 55.724 53.050 0.010 0.000 0.851 25 N CB -0.520 37.970 38.487 0.005 0.000 1.036 25 N HN -0.345 7.935 8.380 0.011 0.107 0.422 26 V N 1.240 121.162 119.914 0.014 0.000 2.332 26 V HA -0.485 3.643 4.120 0.012 0.000 0.248 26 V C 1.151 177.261 176.094 0.028 0.000 1.055 26 V CA 3.557 65.867 62.300 0.017 0.000 1.038 26 V CB -0.032 31.800 31.823 0.016 0.000 0.651 26 V HN -0.681 7.517 8.190 0.012 0.000 0.450 27 L N -1.789 119.454 121.223 0.032 0.000 1.997 27 L HA -0.532 3.839 4.340 0.053 0.000 0.216 27 L C 2.454 179.360 176.870 0.059 0.000 1.074 27 L CA 3.138 58.006 54.840 0.047 0.000 0.763 27 L CB -0.811 41.273 42.059 0.042 0.000 0.890 27 L HN -0.004 8.233 8.230 0.026 0.010 0.434 28 G N -3.549 105.279 108.800 0.046 0.000 2.433 28 G HA2 -0.420 3.579 3.960 0.064 0.000 0.216 28 G HA3 -0.420 3.564 3.960 0.040 0.000 0.216 28 G C 1.115 176.044 174.900 0.049 0.000 1.186 28 G CA 1.859 46.989 45.100 0.050 0.000 0.779 28 G HN -0.545 7.767 8.290 0.036 0.000 0.543 29 E N 2.034 122.251 120.200 0.027 0.000 2.038 29 E HA -0.360 3.988 4.350 -0.004 0.000 0.195 29 E C 2.927 179.548 176.600 0.035 0.000 1.000 29 E CA 3.415 59.823 56.400 0.014 0.000 0.803 29 E CB -0.291 29.407 29.700 -0.002 0.000 0.750 29 E HN -0.796 7.577 8.360 0.021 0.000 0.448 30 R N -2.698 117.828 120.500 0.043 0.000 2.193 30 R HA -0.216 4.153 4.340 0.048 0.000 0.229 30 R C 2.636 178.984 176.300 0.079 0.000 1.110 30 R CA 0.988 57.123 56.100 0.058 0.000 0.988 30 R CB -0.683 29.654 30.300 0.062 0.000 0.871 30 R HN 0.206 8.500 8.270 0.039 0.000 0.458 31 L N 1.143 122.407 121.223 0.069 0.000 1.973 31 L HA -0.307 4.254 4.340 0.369 0.000 0.208 31 L C 1.852 178.434 176.870 -0.480 0.000 1.073 31 L CA 3.611 58.458 54.840 0.011 0.000 0.746 31 L CB -0.084 42.022 42.059 0.077 0.000 0.891 31 L HN -0.166 7.927 8.230 0.067 0.178 0.433 32 Y N -1.212 118.898 120.300 -0.318 0.000 2.228 32 Y HA -0.512 3.830 4.550 -0.346 0.000 0.285 32 Y C 2.072 177.804 175.900 -0.279 0.000 1.178 32 Y CA 3.485 61.408 58.100 -0.295 0.000 1.202 32 Y CB -0.175 38.198 38.460 -0.145 0.000 0.974 32 Y HN -0.026 8.293 8.280 0.065 0.000 0.527 33 N N -1.868 116.828 118.700 -0.006 0.000 2.188 33 N HA -0.412 4.374 4.740 0.076 0.000 0.184 33 N C 2.008 177.507 175.510 -0.019 0.000 1.018 33 N CA 3.371 56.433 53.050 0.021 0.000 0.858 33 N CB -0.059 38.457 38.487 0.047 0.000 0.989 33 N HN -0.460 7.903 8.380 0.016 0.027 0.426 34 H N -1.258 117.824 119.070 0.020 0.000 2.353 34 H HA -0.179 4.378 4.556 0.001 0.000 0.300 34 H C 1.130 176.438 175.328 -0.033 0.000 1.090 34 H CA 2.460 58.505 56.048 -0.005 0.000 1.327 34 H CB 0.109 29.868 29.762 -0.005 0.000 1.383 34 H HN -0.228 7.873 8.280 -0.134 0.098 0.508 35 I N -1.012 119.461 120.570 -0.162 0.000 3.265 35 I HA -0.077 4.178 4.170 0.140 0.000 0.282 35 I C 1.239 177.245 176.117 -0.185 0.000 1.207 35 I CA 0.617 61.886 61.300 -0.053 0.000 1.449 35 I CB 0.939 38.854 38.000 -0.142 0.000 1.121 35 I HN -0.609 7.057 8.210 -0.891 0.009 0.442 36 V N 1.923 121.671 119.914 -0.275 0.000 2.282 36 V HA -0.549 3.367 4.120 -0.340 0.000 0.249 36 V C 0.648 176.700 176.094 -0.069 0.000 1.057 36 V CA 3.840 66.019 62.300 -0.201 0.000 1.032 36 V CB 0.185 32.017 31.823 0.016 0.000 0.645 36 V HN 0.524 8.399 8.190 -0.320 0.123 0.447 37 A N -1.761 121.044 122.820 -0.026 0.000 2.014 37 A HA -0.190 4.131 4.320 0.001 0.000 0.218 37 A C 1.434 179.014 177.584 -0.006 0.000 1.163 37 A CA 2.693 54.728 52.037 -0.003 0.000 0.652 37 A CB -0.223 18.785 19.000 0.014 0.000 0.808 37 A HN -0.515 7.622 8.150 -0.022 0.000 0.449 38 I N -3.608 116.958 120.570 -0.007 0.000 2.405 38 I HA -0.040 4.131 4.170 0.002 0.000 0.236 38 I C 0.733 176.839 176.117 -0.018 0.000 1.071 38 I CA 0.707 62.007 61.300 0.000 0.000 1.398 38 I CB 0.224 38.240 38.000 0.028 0.000 1.162 38 I HN -0.553 7.516 8.210 -0.011 0.134 0.432 39 N N 0.166 118.843 118.700 -0.038 0.000 2.851 39 N HA 0.363 5.080 4.740 -0.039 0.000 0.248 39 N C -1.901 173.547 175.510 -0.103 0.000 1.221 39 N CA -2.422 50.596 53.050 -0.054 0.000 0.847 39 N CB 1.343 39.806 38.487 -0.040 0.000 1.150 39 N HN 0.063 8.303 8.380 -0.041 0.115 0.507 40 P HA -0.192 4.139 4.420 -0.148 0.000 0.216 40 P C -0.018 177.223 177.300 -0.098 0.000 1.150 40 P CA 1.794 64.835 63.100 -0.099 0.000 0.843 40 P CB 0.161 31.838 31.700 -0.039 0.000 0.787 41 A N -4.621 118.160 122.820 -0.065 0.000 3.019 41 A HA -0.050 4.244 4.320 -0.043 0.000 0.262 41 A C -1.707 175.839 177.584 -0.064 0.000 1.509 41 A CA -0.694 51.313 52.037 -0.050 0.000 1.159 41 A CB -1.899 17.084 19.000 -0.028 0.000 1.042 41 A HN 0.262 8.368 8.150 -0.053 0.013 0.641 42 A N -1.808 120.947 122.820 -0.107 0.000 1.626 42 A HA 0.004 4.277 4.320 -0.078 0.000 0.201 42 A C 0.124 177.607 177.584 -0.168 0.000 1.920 42 A CA 1.332 53.306 52.037 -0.106 0.000 1.499 42 A CB 0.521 19.475 19.000 -0.076 0.000 1.498 42 A HN -0.259 7.701 8.150 -0.149 0.100 0.333 43 A N 1.455 124.082 122.820 -0.322 0.000 1.909 43 A HA -0.445 3.594 4.320 -0.469 0.000 0.221 43 A C 1.274 178.665 177.584 -0.322 0.000 1.223 43 A CA 3.603 55.284 52.037 -0.594 0.000 0.658 43 A CB -0.627 17.483 19.000 -1.483 0.000 0.831 43 A HN -0.210 7.751 8.150 -0.316 0.000 0.462 44 A N -3.273 119.463 122.820 -0.141 0.000 1.917 44 A HA -0.343 4.149 4.320 0.287 0.000 0.219 44 A C 2.501 180.090 177.584 0.009 0.000 1.182 44 A CA 3.128 55.219 52.037 0.090 0.000 0.633 44 A CB -0.858 18.192 19.000 0.084 0.000 0.819 44 A HN 0.373 8.404 8.150 -0.204 -0.004 0.448 45 K N -1.999 118.368 120.400 -0.054 0.000 2.098 45 K HA -0.095 4.167 4.320 -0.097 0.000 0.203 45 K C 2.529 179.093 176.600 -0.060 0.000 1.051 45 K CA 2.359 58.596 56.287 -0.083 0.000 0.957 45 K CB 0.180 32.615 32.500 -0.108 0.000 0.738 45 K HN -0.199 7.896 8.250 -0.074 0.111 0.447 46 V N 0.318 120.200 119.914 -0.053 0.000 2.237 46 V HA -0.356 3.761 4.120 -0.005 0.000 0.245 46 V C 2.411 178.512 176.094 0.011 0.000 1.046 46 V CA 3.553 65.844 62.300 -0.015 0.000 1.007 46 V CB -1.100 30.722 31.823 -0.002 0.000 0.638 46 V HN 0.776 8.789 8.190 -0.079 0.130 0.445 47 T N 0.777 115.333 114.554 0.003 0.000 2.708 47 T HA -0.371 4.014 4.350 0.058 0.000 0.266 47 T C 1.531 176.262 174.700 0.052 0.000 1.037 47 T CA 5.146 67.279 62.100 0.054 0.000 1.146 47 T CB -0.299 68.655 68.868 0.143 0.000 0.865 47 T HN 0.525 8.617 8.240 -0.047 0.120 0.435 48 G N -0.770 108.055 108.800 0.042 0.000 2.404 48 G HA2 -0.104 3.874 3.960 0.031 0.000 0.214 48 G HA3 -0.104 3.865 3.960 0.016 0.000 0.214 48 G C 1.040 175.945 174.900 0.010 0.000 1.189 48 G CA 1.142 46.257 45.100 0.024 0.000 0.789 48 G HN -0.721 7.596 8.290 0.044 0.000 0.533 49 M N -0.074 119.519 119.600 -0.011 0.000 2.077 49 M HA -0.164 4.318 4.480 0.003 0.000 0.261 49 M C 1.710 178.019 176.300 0.015 0.000 1.070 49 M CA 0.460 55.755 55.300 -0.008 0.000 1.125 49 M CB -0.824 31.747 32.600 -0.048 0.000 1.339 49 M HN 0.017 8.178 8.290 -0.027 0.113 0.409 50 L N -3.215 118.019 121.223 0.018 0.000 2.705 50 L HA -0.402 3.941 4.340 0.034 0.017 0.218 50 L C 0.428 177.316 176.870 0.029 0.000 1.743 50 L CA 2.566 57.425 54.840 0.032 0.000 0.755 50 L CB -0.754 41.333 42.059 0.046 0.000 1.336 50 L HN -0.105 8.024 8.230 0.010 0.107 0.400 51 L N -2.173 119.067 121.223 0.029 0.000 2.530 51 L HA -0.163 4.191 4.340 0.024 0.000 0.247 51 L C -0.477 176.410 176.870 0.029 0.000 1.416 51 L CA 0.084 54.939 54.840 0.026 0.000 1.202 51 L CB -1.718 40.356 42.059 0.025 0.000 1.415 51 L HN -0.084 8.155 8.230 0.029 0.009 0.443 52 E N 0.949 121.167 120.200 0.030 0.000 2.385 52 E HA 0.080 4.458 4.350 0.045 0.000 0.254 52 E C 1.126 177.744 176.600 0.029 0.000 1.228 52 E CA -1.279 55.143 56.400 0.037 0.000 0.956 52 E CB 0.935 30.659 29.700 0.041 0.000 1.116 52 E HN 0.217 8.530 8.360 0.027 0.063 0.507 53 M N 0.569 120.186 119.600 0.029 0.000 2.062 53 M HA -0.245 4.246 4.480 0.019 0.000 0.259 53 M C 1.924 178.234 176.300 0.016 0.000 1.076 53 M CA 3.673 58.985 55.300 0.021 0.000 1.122 53 M CB -1.212 31.399 32.600 0.018 0.000 1.312 53 M HN 0.459 8.771 8.290 0.037 0.000 0.412 54 D N -1.743 118.667 120.400 0.017 0.000 2.454 54 D HA -0.022 4.624 4.640 0.010 0.000 0.247 54 D C 1.318 177.625 176.300 0.012 0.000 1.143 54 D CA 2.698 56.706 54.000 0.012 0.000 0.972 54 D CB -0.272 40.535 40.800 0.011 0.000 1.070 54 D HN -0.216 8.166 8.370 0.021 0.000 0.433 55 N N -1.627 117.081 118.700 0.014 0.000 2.242 55 N HA -0.250 4.494 4.740 0.007 0.000 0.191 55 N C 2.156 177.673 175.510 0.011 0.000 1.005 55 N CA 2.898 55.955 53.050 0.011 0.000 0.877 55 N CB -0.176 38.320 38.487 0.015 0.000 0.983 55 N HN 0.138 8.528 8.380 0.017 0.000 0.439 56 G N -1.837 106.973 108.800 0.016 0.000 2.434 56 G HA2 -0.243 3.874 3.960 0.018 0.000 0.214 56 G HA3 -0.243 3.952 3.960 0.020 -0.223 0.214 56 G C 1.359 176.266 174.900 0.012 0.000 1.202 56 G CA 1.576 46.686 45.100 0.017 0.000 0.788 56 G HN 0.208 8.471 8.290 0.019 0.039 0.539 57 E N 2.179 122.385 120.200 0.011 0.000 2.113 57 E HA -0.433 3.922 4.350 0.009 0.000 0.210 57 E C 2.742 179.344 176.600 0.004 0.000 1.040 57 E CA 2.775 59.180 56.400 0.008 0.000 0.847 57 E CB -0.864 28.840 29.700 0.006 0.000 0.755 57 E HN -0.644 7.724 8.360 0.012 0.000 0.459 58 I N -1.511 119.060 120.570 0.002 0.000 2.151 58 I HA -0.456 3.711 4.170 -0.004 0.000 0.243 58 I C 1.940 178.054 176.117 -0.005 0.000 1.080 58 I CA 3.354 64.652 61.300 -0.003 0.000 1.339 58 I CB -0.367 37.629 38.000 -0.006 0.000 1.039 58 I HN -0.810 7.401 8.210 0.003 0.000 0.409 59 L N -0.904 120.317 121.223 -0.002 0.000 2.151 59 L HA -0.548 3.786 4.340 -0.011 0.000 0.215 59 L C 1.263 178.134 176.870 0.001 0.000 1.084 59 L CA 3.298 58.137 54.840 -0.001 0.000 0.764 59 L CB -1.239 40.827 42.059 0.011 0.000 0.891 59 L HN -0.039 8.106 8.230 0.001 0.086 0.435 60 N N -0.701 118.001 118.700 0.004 0.000 2.322 60 N HA -0.306 4.439 4.740 0.008 0.000 0.189 60 N C 0.658 176.169 175.510 0.001 0.000 1.012 60 N CA 2.395 55.447 53.050 0.004 0.000 0.880 60 N CB 0.179 38.668 38.487 0.004 0.000 0.967 60 N HN -0.620 7.614 8.380 0.004 0.148 0.439 61 L N -1.909 119.311 121.223 -0.005 0.000 3.047 61 L HA 0.146 4.483 4.340 -0.005 0.000 0.242 61 L C -0.768 176.092 176.870 -0.016 0.000 1.315 61 L CA -0.996 53.839 54.840 -0.008 0.000 1.042 61 L CB -0.192 41.862 42.059 -0.010 0.000 1.420 61 L HN -0.328 7.728 8.230 -0.006 0.171 0.517 62 L N 1.104 122.319 121.223 -0.014 0.000 3.082 62 L HA -0.336 3.979 4.340 -0.041 0.000 0.303 62 L C -0.319 176.527 176.870 -0.041 0.000 0.960 62 L CA 1.295 56.118 54.840 -0.027 0.000 1.094 62 L CB -0.513 41.543 42.059 -0.006 0.000 1.608 62 L HN -0.500 7.668 8.230 -0.005 0.059 0.414 63 D N 2.678 123.042 120.400 -0.060 0.000 2.374 63 D HA 0.269 4.883 4.640 -0.044 0.000 0.239 63 D C 0.527 176.775 176.300 -0.088 0.000 0.991 63 D CA -1.242 52.723 54.000 -0.058 0.000 0.960 63 D CB 2.646 43.420 40.800 -0.043 0.000 1.284 63 D HN -0.376 7.953 8.370 -0.068 0.000 0.512 64 T N 0.867 115.380 114.554 -0.067 0.000 2.732 64 T HA -0.101 4.188 4.350 -0.103 0.000 0.261 64 T C -0.160 174.495 174.700 -0.074 0.000 1.040 64 T CA 4.525 66.580 62.100 -0.075 0.000 1.145 64 T CB -1.031 67.811 68.868 -0.044 0.000 0.866 64 T HN 0.176 8.387 8.240 -0.048 0.000 0.427 65 P HA 0.023 4.418 4.420 -0.041 0.000 0.211 65 P C 1.747 179.017 177.300 -0.050 0.000 1.191 65 P CA 2.260 65.333 63.100 -0.044 0.000 0.909 65 P CB -0.325 31.357 31.700 -0.030 0.000 0.770 66 G N -0.775 107.998 108.800 -0.044 0.000 2.586 66 G HA2 -0.287 3.654 3.960 -0.032 0.000 0.218 66 G HA3 -0.287 3.651 3.960 -0.036 0.000 0.218 66 G C 1.554 176.421 174.900 -0.056 0.000 1.216 66 G CA 2.041 47.116 45.100 -0.041 0.000 0.786 66 G HN 0.155 8.421 8.290 -0.039 0.000 0.583 67 L N 0.876 122.050 121.223 -0.082 0.000 1.932 67 L HA -0.325 3.966 4.340 -0.081 0.000 0.217 67 L C 2.004 178.790 176.870 -0.140 0.000 1.077 67 L CA 3.225 57.995 54.840 -0.118 0.000 0.765 67 L CB -0.652 41.299 42.059 -0.180 0.000 0.888 67 L HN -0.236 7.946 8.230 -0.081 0.000 0.433 68 L N -2.369 118.740 121.223 -0.191 0.000 2.197 68 L HA -0.376 3.857 4.340 -0.179 0.000 0.215 68 L C 2.810 179.640 176.870 -0.065 0.000 1.095 68 L CA 3.226 57.977 54.840 -0.149 0.000 0.764 68 L CB -0.518 41.466 42.059 -0.125 0.000 0.897 68 L HN -0.213 7.892 8.230 -0.209 0.000 0.436 69 D N -0.406 119.961 120.400 -0.056 0.000 2.232 69 D HA -0.099 4.525 4.640 -0.026 0.000 0.220 69 D C 1.738 178.023 176.300 -0.024 0.000 0.982 69 D CA 2.867 56.848 54.000 -0.032 0.000 0.892 69 D CB 0.169 40.953 40.800 -0.028 0.000 1.040 69 D HN 0.164 8.349 8.370 -0.067 0.144 0.463 70 A N -1.287 121.517 122.820 -0.026 0.000 2.125 70 A HA -0.240 4.073 4.320 -0.010 0.000 0.219 70 A C 2.290 179.868 177.584 -0.010 0.000 1.156 70 A CA 2.529 54.556 52.037 -0.016 0.000 0.671 70 A CB -0.607 18.383 19.000 -0.015 0.000 0.794 70 A HN 0.508 8.522 8.150 -0.034 0.116 0.459 71 K N -2.435 117.956 120.400 -0.015 0.000 2.029 71 K HA -0.062 4.265 4.320 0.011 0.000 0.205 71 K C 2.185 178.789 176.600 0.007 0.000 1.042 71 K CA 1.815 58.105 56.287 0.005 0.000 0.949 71 K CB -0.167 32.347 32.500 0.022 0.000 0.740 71 K HN 0.338 8.424 8.250 -0.031 0.145 0.442 72 V N -2.350 117.566 119.914 0.002 0.000 2.332 72 V HA -0.403 3.714 4.120 -0.005 0.000 0.248 72 V C 1.938 178.028 176.094 -0.007 0.000 1.055 72 V CA 3.905 66.203 62.300 -0.003 0.000 1.038 72 V CB -1.549 30.271 31.823 -0.005 0.000 0.651 72 V HN -0.730 7.458 8.190 -0.004 0.000 0.450 73 Q N -1.034 118.763 119.800 -0.005 0.000 2.046 73 Q HA -0.271 4.067 4.340 -0.003 0.000 0.200 73 Q C 2.482 178.483 176.000 0.002 0.000 0.975 73 Q CA 3.030 58.831 55.803 -0.003 0.000 0.836 73 Q CB -0.950 27.786 28.738 -0.003 0.000 0.896 73 Q HN -0.135 8.131 8.270 -0.007 0.000 0.428 74 E N 0.471 120.673 120.200 0.003 0.000 2.204 74 E HA -0.277 4.081 4.350 0.015 0.000 0.195 74 E C 1.935 178.540 176.600 0.007 0.000 0.990 74 E CA 2.880 59.286 56.400 0.010 0.000 0.821 74 E CB -0.162 29.545 29.700 0.012 0.000 0.750 74 E HN -0.588 7.772 8.360 0.001 0.000 0.477 75 A N 0.070 122.887 122.820 -0.005 0.000 1.878 75 A HA -0.140 4.164 4.320 -0.027 0.000 0.213 75 A C 1.800 179.376 177.584 -0.015 0.000 1.192 75 A CA 3.030 55.055 52.037 -0.020 0.000 0.619 75 A CB -0.201 18.779 19.000 -0.033 0.000 0.837 75 A HN -0.008 8.114 8.150 -0.004 0.025 0.446 76 L N -1.221 119.995 121.223 -0.011 0.000 2.141 76 L HA -0.254 4.080 4.340 -0.011 0.000 0.209 76 L C 2.359 179.231 176.870 0.003 0.000 1.094 76 L CA 2.659 57.495 54.840 -0.007 0.000 0.763 76 L CB -0.098 41.956 42.059 -0.008 0.000 0.908 76 L HN 0.261 8.373 8.230 -0.011 0.112 0.437 77 E N -0.614 119.590 120.200 0.007 0.000 2.047 77 E HA -0.278 4.079 4.350 0.011 0.000 0.191 77 E C 1.276 177.892 176.600 0.026 0.000 0.987 77 E CA 2.476 58.884 56.400 0.015 0.000 0.799 77 E CB 0.308 30.017 29.700 0.015 0.000 0.752 77 E HN 0.061 8.296 8.360 0.005 0.128 0.449 78 V N -2.122 117.815 119.914 0.038 0.000 2.407 78 V HA -0.255 3.910 4.120 0.075 0.000 0.245 78 V C 0.107 176.240 176.094 0.064 0.000 1.041 78 V CA 1.507 63.851 62.300 0.073 0.000 1.040 78 V CB 1.132 33.028 31.823 0.122 0.000 0.671 78 V HN -0.774 7.433 8.190 0.029 0.000 0.455 79 L N -3.288 117.949 121.223 0.024 0.000 5.820 79 L HA -0.464 3.923 4.340 -0.012 -0.054 0.267 79 L C -0.545 176.335 176.870 0.017 0.000 1.167 79 L CA 1.101 55.947 54.840 0.009 0.000 1.356 79 L CB -0.482 41.586 42.059 0.015 0.000 2.143 79 L HN -0.022 8.097 8.230 0.010 0.117 0.883 80 N N -0.869 117.839 118.700 0.014 0.000 2.585 80 N HA -0.234 4.511 4.740 0.009 0.000 0.188 80 N C 1.800 177.353 175.510 0.072 0.000 1.102 80 N CA 1.308 54.374 53.050 0.027 0.000 0.920 80 N CB -0.118 38.380 38.487 0.018 0.000 0.963 80 N HN 0.086 8.471 8.380 0.008 0.000 0.447 81 R N -1.229 119.316 120.500 0.074 0.000 2.500 81 R HA -0.175 4.199 4.340 0.057 0.000 0.212 81 R C -0.591 175.779 176.300 0.117 0.000 1.330 81 R CA -0.901 55.244 56.100 0.075 0.000 1.262 81 R CB -2.061 28.270 30.300 0.052 0.000 0.998 81 R HN -0.523 7.700 8.270 0.059 0.082 0.484 82 H N 0.337 119.410 119.070 0.005 0.000 2.848 82 H HA -0.132 4.427 4.556 0.005 0.000 0.317 82 H C -0.743 174.588 175.328 0.005 0.000 1.046 82 H CA 1.129 57.180 56.048 0.005 0.000 1.470 82 H CB 0.574 30.340 29.762 0.007 0.000 1.483 82 H HN -0.133 8.099 8.280 0.218 0.179 0.548 83 M N 5.674 125.211 119.600 -0.106 0.000 2.023 83 M HA -0.107 4.361 4.480 -0.020 0.000 0.182 83 M C 0.209 176.441 176.300 -0.113 0.000 1.753 83 M CA 0.544 55.803 55.300 -0.067 0.000 0.945 83 M CB 0.793 33.371 32.600 -0.037 0.000 1.521 83 M HN 0.467 8.608 8.290 -0.248 0.000 0.599 84 N N -0.799 117.818 118.700 -0.137 0.000 2.984 84 N HA 0.307 4.989 4.740 -0.097 0.000 0.235 84 N C 0.280 175.692 175.510 -0.163 0.000 1.025 84 N CA 0.570 53.549 53.050 -0.117 0.000 1.173 84 N CB 1.244 39.689 38.487 -0.069 0.000 1.615 84 N HN 0.156 8.457 8.380 -0.133 0.000 0.560 85 V N 0.000 119.827 119.914 -0.145 0.000 2.409 85 V HA 0.000 4.026 4.120 -0.157 0.000 0.244 85 V CA 0.000 62.223 62.300 -0.129 0.000 1.235 85 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 85 V HN 0.000 8.121 8.190 -0.115 0.000 0.556