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 1yur_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAAEPLTELE ESIETVVTTF FTFARQEGRK DSLSVNEFKE LVTQQLPHLL DATA SEQUENCE KDVGSLDEKM KSLDVNQDSE LKFNEYWRLI GELAKEIRKK KDLKIRKK 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 4.488 4.480 0.013 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 0.543 123.370 122.820 0.011 0.000 2.249 2 A HA 0.129 4.527 4.320 0.011 -0.071 0.281 2 A C -1.639 175.950 177.584 0.008 0.000 1.127 2 A CA 0.022 52.065 52.037 0.009 0.000 0.833 2 A CB 1.768 20.771 19.000 0.005 0.000 1.140 2 A HN -0.077 8.604 8.150 0.015 -0.522 0.502 3 A N -1.853 120.971 122.820 0.006 0.000 3.219 3 A HA 0.217 4.541 4.320 0.006 0.000 0.314 3 A C -1.272 176.316 177.584 0.006 0.000 1.081 3 A CA -0.263 51.777 52.037 0.005 0.000 0.995 3 A CB -0.937 18.065 19.000 0.003 0.000 1.067 3 A HN 0.250 8.403 8.150 0.005 0.000 0.533 4 E N 1.529 121.734 120.200 0.008 0.000 2.284 4 E HA 0.386 4.740 4.350 0.007 0.000 0.255 4 E C -1.664 174.942 176.600 0.010 0.000 1.052 4 E CA -3.400 53.005 56.400 0.009 0.000 0.904 4 E CB 0.282 29.987 29.700 0.010 0.000 1.217 4 E HN -0.223 8.071 8.360 0.009 0.071 0.438 5 P HA 0.055 4.481 4.420 0.010 0.000 0.237 5 P C -1.415 175.893 177.300 0.013 0.000 1.723 5 P CA -0.334 62.772 63.100 0.010 0.000 0.882 5 P CB -1.791 29.914 31.700 0.009 0.000 1.810 6 L N -3.818 117.414 121.223 0.015 0.000 2.395 6 L HA 0.252 4.604 4.340 0.020 0.000 0.269 6 L C -0.779 176.103 176.870 0.021 0.000 1.133 6 L CA -0.334 54.518 54.840 0.020 0.000 0.812 6 L CB 0.604 42.677 42.059 0.024 0.000 1.125 6 L HN -0.409 7.725 8.230 0.014 0.105 0.452 7 T N 0.359 114.928 114.554 0.024 0.000 2.934 7 T HA 0.187 4.549 4.350 0.021 0.000 0.283 7 T C 1.146 175.865 174.700 0.032 0.000 1.005 7 T CA -1.200 60.915 62.100 0.025 0.000 1.041 7 T CB 2.042 70.925 68.868 0.025 0.000 1.042 7 T HN -0.296 7.960 8.240 0.026 0.000 0.505 8 E N 2.397 122.615 120.200 0.030 0.000 2.197 8 E HA -0.436 3.933 4.350 0.031 0.000 0.205 8 E C 1.587 178.215 176.600 0.047 0.000 1.029 8 E CA 4.275 60.695 56.400 0.033 0.000 0.828 8 E CB -0.927 28.789 29.700 0.027 0.000 0.737 8 E HN 0.619 8.994 8.360 0.025 0.000 0.464 9 L N -2.939 118.315 121.223 0.051 0.000 1.955 9 L HA -0.230 4.157 4.340 0.078 0.000 0.213 9 L C 2.961 179.883 176.870 0.087 0.000 1.072 9 L CA 3.364 58.245 54.840 0.070 0.000 0.755 9 L CB -1.497 40.599 42.059 0.061 0.000 0.888 9 L HN -0.042 8.188 8.230 0.043 0.026 0.432 10 E N 0.008 120.251 120.200 0.071 0.000 2.085 10 E HA -0.372 4.032 4.350 0.091 0.000 0.194 10 E C 2.061 178.710 176.600 0.082 0.000 0.994 10 E CA 2.734 59.179 56.400 0.075 0.000 0.801 10 E CB -0.734 28.997 29.700 0.051 0.000 0.743 10 E HN -0.269 8.124 8.360 0.055 0.000 0.453 11 E N -1.375 118.862 120.200 0.062 0.000 2.147 11 E HA -0.358 4.019 4.350 0.046 0.000 0.199 11 E C 2.392 179.031 176.600 0.065 0.000 1.005 11 E CA 3.214 59.645 56.400 0.053 0.000 0.810 11 E CB -0.391 29.332 29.700 0.037 0.000 0.736 11 E HN 0.243 8.522 8.360 0.053 0.113 0.460 12 S N -0.757 114.995 115.700 0.086 0.000 2.387 12 S HA -0.178 4.324 4.470 0.054 0.000 0.226 12 S C 1.914 176.600 174.600 0.144 0.000 1.026 12 S CA 3.795 62.050 58.200 0.092 0.000 0.972 12 S CB -0.164 63.097 63.200 0.102 0.000 0.814 12 S HN -0.074 8.112 8.310 0.095 0.181 0.477 13 I N 2.041 122.747 120.570 0.227 0.000 2.233 13 I HA -0.507 4.047 4.170 0.640 0.000 0.243 13 I C 1.166 177.442 176.117 0.266 0.000 1.093 13 I CA 3.849 65.383 61.300 0.389 0.000 1.380 13 I CB -0.090 38.098 38.000 0.314 0.000 1.067 13 I HN -0.231 7.943 8.210 0.181 0.145 0.413 14 E N -0.836 119.454 120.200 0.149 0.000 2.118 14 E HA -0.411 4.002 4.350 0.104 0.000 0.195 14 E C 2.490 179.128 176.600 0.064 0.000 0.992 14 E CA 3.349 59.806 56.400 0.096 0.000 0.804 14 E CB -0.859 28.878 29.700 0.061 0.000 0.741 14 E HN 0.253 8.691 8.360 0.129 0.000 0.458 15 T N 3.330 117.911 114.554 0.046 0.000 2.708 15 T HA -0.367 3.981 4.350 -0.003 0.000 0.266 15 T C 1.952 176.622 174.700 -0.051 0.000 1.037 15 T CA 4.572 66.672 62.100 0.001 0.000 1.146 15 T CB 0.006 68.872 68.868 -0.003 0.000 0.865 15 T HN -0.674 7.526 8.240 0.063 0.078 0.435 16 V N 2.116 121.985 119.914 -0.074 0.000 2.233 16 V HA -0.463 3.463 4.120 -0.323 0.000 0.247 16 V C 1.799 177.694 176.094 -0.331 0.000 1.050 16 V CA 4.798 66.936 62.300 -0.271 0.000 1.010 16 V CB -0.430 31.128 31.823 -0.441 0.000 0.637 16 V HN 0.006 8.196 8.190 -0.000 0.000 0.444 17 V N -4.270 115.642 119.914 -0.003 0.000 2.343 17 V HA -0.565 3.744 4.120 0.315 0.000 0.247 17 V C 1.973 178.137 176.094 0.118 0.000 1.051 17 V CA 3.798 66.185 62.300 0.145 0.000 1.036 17 V CB -0.620 31.297 31.823 0.156 0.000 0.654 17 V HN 0.056 8.330 8.190 0.140 0.000 0.451 18 T N 3.385 117.972 114.554 0.055 0.000 2.635 18 T HA -0.403 4.013 4.350 0.110 0.000 0.267 18 T C 2.010 176.760 174.700 0.083 0.000 1.040 18 T CA 5.101 67.241 62.100 0.067 0.000 1.156 18 T CB -0.041 68.836 68.868 0.014 0.000 0.863 18 T HN 0.169 8.324 8.240 0.036 0.107 0.430 19 T N 3.504 118.034 114.554 -0.039 0.000 3.007 19 T HA -0.256 4.125 4.350 0.051 0.000 0.270 19 T C 0.897 175.606 174.700 0.014 0.000 1.107 19 T CA 4.484 66.565 62.100 -0.032 0.000 1.118 19 T CB -0.569 68.238 68.868 -0.102 0.000 0.889 19 T HN 0.026 8.126 8.240 -0.100 0.080 0.506 20 F N -0.363 119.602 119.950 0.025 0.000 2.126 20 F HA -0.402 4.088 4.527 -0.062 0.000 0.299 20 F C 1.461 177.331 175.800 0.117 0.000 1.096 20 F CA 2.819 60.801 58.000 -0.029 0.000 1.255 20 F CB -0.771 38.122 39.000 -0.178 0.000 0.997 20 F HN -0.704 7.416 8.300 -0.265 0.021 0.479 21 F N -1.085 118.977 119.950 0.187 0.000 2.098 21 F HA -0.151 4.458 4.527 0.138 0.000 0.294 21 F C 1.267 177.157 175.800 0.150 0.000 1.107 21 F CA 2.093 60.175 58.000 0.136 0.000 1.234 21 F CB 0.893 39.941 39.000 0.079 0.000 1.002 21 F HN -0.183 8.232 8.300 0.420 0.137 0.472 22 T N 3.102 117.868 114.554 0.353 0.000 4.099 22 T HA -0.100 4.372 4.350 0.203 0.000 0.223 22 T C -0.757 174.075 174.700 0.219 0.000 0.968 22 T CA 0.673 62.896 62.100 0.205 0.000 0.966 22 T CB -1.309 67.605 68.868 0.076 0.000 1.328 22 T HN -0.085 8.221 8.240 0.289 0.108 0.783 23 F N 4.602 124.627 119.950 0.126 0.000 2.293 23 F HA 0.164 4.736 4.527 0.076 0.000 0.272 23 F C -1.110 174.737 175.800 0.078 0.000 1.053 23 F CA 0.954 59.014 58.000 0.099 0.000 1.152 23 F CB 1.803 40.881 39.000 0.130 0.000 1.119 23 F HN -0.083 8.389 8.300 0.435 0.089 0.564 24 A N -0.431 122.196 122.820 -0.321 0.000 3.426 24 A HA 0.021 4.208 4.320 -0.222 0.000 0.222 24 A C -1.411 176.142 177.584 -0.053 0.000 1.090 24 A CA 0.342 52.174 52.037 -0.342 0.000 1.026 24 A CB 0.073 18.645 19.000 -0.712 0.000 1.342 24 A HN -0.125 8.122 8.150 0.161 0.000 0.695 25 R N -0.290 120.259 120.500 0.081 0.000 1.360 25 R HA -0.374 4.076 4.340 0.183 0.000 0.404 25 R C -2.214 174.177 176.300 0.151 0.000 1.330 25 R CA 0.781 56.958 56.100 0.127 0.000 1.252 25 R CB -1.612 28.729 30.300 0.069 0.000 3.563 25 R HN 0.066 8.398 8.270 0.102 0.000 0.484 26 Q N 4.053 123.954 119.800 0.168 0.000 2.633 26 Q HA 0.118 4.499 4.340 0.068 0.000 0.289 26 Q C -1.460 174.590 176.000 0.084 0.000 0.940 26 Q CA -0.867 54.993 55.803 0.096 0.000 0.785 26 Q CB 2.221 31.006 28.738 0.077 0.000 1.467 26 Q HN 0.165 8.574 8.270 0.232 0.000 0.401 27 E N 2.369 122.593 120.200 0.040 0.000 2.346 27 E HA 0.009 4.458 4.350 0.165 0.000 0.317 27 E C -0.817 175.743 176.600 -0.066 0.000 1.404 27 E CA -0.229 56.207 56.400 0.061 0.000 1.534 27 E CB -1.758 27.973 29.700 0.051 0.000 1.309 27 E HN 0.329 8.708 8.360 0.030 0.000 0.499 28 G N 0.800 109.379 108.800 -0.368 0.000 3.409 28 G HA2 -0.320 2.412 3.960 -2.047 0.000 0.686 28 G HA3 -0.320 3.389 3.960 -0.418 0.000 0.686 28 G C -1.016 173.533 174.900 -0.584 0.000 1.017 28 G CA -0.259 44.346 45.100 -0.825 0.000 0.854 28 G HN -0.204 7.821 8.290 -0.314 0.077 0.508 29 R N 2.767 122.836 120.500 -0.719 0.000 2.580 29 R HA 0.201 4.387 4.340 -0.257 0.000 0.267 29 R C -0.749 175.390 176.300 -0.269 0.000 1.125 29 R CA -0.956 54.926 56.100 -0.362 0.000 1.188 29 R CB 0.813 30.948 30.300 -0.275 0.000 1.155 29 R HN -0.038 7.485 8.270 -1.245 0.000 0.586 30 K N 1.189 121.469 120.400 -0.201 0.000 2.143 30 K HA -0.039 4.197 4.320 -0.139 0.000 0.209 30 K C 0.378 176.856 176.600 -0.204 0.000 1.042 30 K CA 1.592 57.781 56.287 -0.163 0.000 1.000 30 K CB 0.312 32.738 32.500 -0.122 0.000 1.134 30 K HN 0.274 8.409 8.250 -0.191 0.000 0.456 31 D N -4.153 116.108 120.400 -0.231 0.000 2.871 31 D HA 0.209 4.664 4.640 -0.308 0.000 0.291 31 D C -0.915 174.996 176.300 -0.649 0.000 1.150 31 D CA 0.527 54.357 54.000 -0.283 0.000 0.999 31 D CB 2.748 43.512 40.800 -0.059 0.000 1.452 31 D HN 0.060 8.314 8.370 -0.194 0.000 0.465 32 S N -3.935 111.522 115.700 -0.405 0.000 2.929 32 S HA 0.092 4.346 4.470 -0.360 0.000 0.311 32 S C -2.039 172.457 174.600 -0.175 0.000 1.213 32 S CA -1.214 56.795 58.200 -0.319 0.000 0.908 32 S CB 0.947 64.034 63.200 -0.189 0.000 1.287 32 S HN -0.616 7.541 8.310 -0.255 0.000 0.594 33 L N 0.108 121.282 121.223 -0.081 0.000 2.770 33 L HA 0.489 4.749 4.340 -0.133 0.000 0.229 33 L C 0.221 177.102 176.870 0.019 0.000 1.173 33 L CA -1.723 53.076 54.840 -0.068 0.000 0.871 33 L CB 0.704 42.734 42.059 -0.047 0.000 1.682 33 L HN 0.068 8.321 8.230 0.038 0.000 0.523 34 S N -1.001 114.733 115.700 0.056 0.000 2.603 34 S HA 0.090 4.726 4.470 0.043 -0.140 0.268 34 S C 1.975 176.663 174.600 0.147 0.000 1.317 34 S CA 0.978 59.222 58.200 0.074 0.000 1.012 34 S CB 1.012 64.249 63.200 0.062 0.000 0.926 34 S HN 0.131 8.917 8.310 0.059 -0.441 0.539 35 V N 3.909 123.898 119.914 0.126 0.000 2.237 35 V HA -0.516 3.739 4.120 0.225 0.000 0.245 35 V C 1.539 177.788 176.094 0.258 0.000 1.046 35 V CA 4.671 67.085 62.300 0.190 0.000 1.007 35 V CB -0.339 31.552 31.823 0.113 0.000 0.638 35 V HN 0.589 8.826 8.190 0.078 0.000 0.445 36 N N -0.869 117.923 118.700 0.153 0.000 2.043 36 N HA -0.418 4.391 4.740 0.115 0.000 0.193 36 N C 1.913 177.487 175.510 0.107 0.000 1.037 36 N CA 3.443 56.562 53.050 0.114 0.000 0.851 36 N CB -0.414 38.117 38.487 0.074 0.000 1.027 36 N HN 0.068 8.402 8.380 0.115 0.114 0.422 37 E N 0.530 120.800 120.200 0.117 0.000 2.035 37 E HA -0.435 3.969 4.350 0.089 0.000 0.204 37 E C 1.942 178.614 176.600 0.120 0.000 1.025 37 E CA 3.070 59.541 56.400 0.117 0.000 0.835 37 E CB -0.196 29.581 29.700 0.129 0.000 0.764 37 E HN -0.301 8.128 8.360 0.116 0.000 0.457 38 F N 0.800 120.803 119.950 0.088 0.000 2.063 38 F HA -0.567 4.046 4.527 0.144 0.000 0.298 38 F C 1.438 177.292 175.800 0.090 0.000 1.105 38 F CA 3.652 61.720 58.000 0.113 0.000 1.215 38 F CB -0.137 38.942 39.000 0.131 0.000 0.972 38 F HN 0.334 8.714 8.300 0.319 0.111 0.483 39 K N -1.126 119.049 120.400 -0.376 0.000 2.063 39 K HA -0.451 3.378 4.320 -0.818 0.000 0.208 39 K C 2.230 178.659 176.600 -0.284 0.000 1.048 39 K CA 3.251 59.292 56.287 -0.409 0.000 0.928 39 K CB -0.711 31.759 32.500 -0.049 0.000 0.713 39 K HN 0.015 8.264 8.250 0.114 0.069 0.442 40 E N 0.033 120.153 120.200 -0.134 0.000 2.072 40 E HA -0.266 4.037 4.350 -0.078 0.000 0.191 40 E C 2.546 179.097 176.600 -0.081 0.000 0.985 40 E CA 2.978 59.332 56.400 -0.077 0.000 0.801 40 E CB -0.074 29.616 29.700 -0.017 0.000 0.750 40 E HN -0.340 7.897 8.360 -0.073 0.079 0.452 41 L N -0.891 120.298 121.223 -0.057 0.000 1.989 41 L HA -0.249 4.110 4.340 0.031 0.000 0.211 41 L C 2.590 179.415 176.870 -0.075 0.000 1.071 41 L CA 3.327 58.173 54.840 0.010 0.000 0.749 41 L CB -0.779 41.401 42.059 0.200 0.000 0.890 41 L HN 0.359 8.562 8.230 -0.045 0.000 0.431 42 V N -4.160 115.605 119.914 -0.249 0.000 2.332 42 V HA -0.589 3.450 4.120 -0.136 0.000 0.248 42 V C 1.595 177.593 176.094 -0.160 0.000 1.055 42 V CA 4.516 66.666 62.300 -0.249 0.000 1.038 42 V CB -0.624 30.923 31.823 -0.460 0.000 0.651 42 V HN 0.528 8.454 8.190 -0.439 0.000 0.450 43 T N 1.673 116.129 114.554 -0.162 0.000 2.665 43 T HA -0.453 3.842 4.350 -0.091 0.000 0.268 43 T C 1.606 176.269 174.700 -0.061 0.000 1.035 43 T CA 5.069 67.111 62.100 -0.097 0.000 1.151 43 T CB -0.405 68.412 68.868 -0.085 0.000 0.862 43 T HN -0.181 7.930 8.240 -0.216 0.000 0.438 44 Q N -0.552 119.216 119.800 -0.053 0.000 2.050 44 Q HA -0.321 4.002 4.340 -0.028 0.000 0.202 44 Q C 2.462 178.445 176.000 -0.028 0.000 0.980 44 Q CA 2.429 58.212 55.803 -0.033 0.000 0.840 44 Q CB 0.002 28.724 28.738 -0.026 0.000 0.898 44 Q HN -0.130 8.028 8.270 -0.063 0.074 0.424 45 Q N -2.039 117.743 119.800 -0.030 0.000 2.167 45 Q HA -0.179 4.149 4.340 -0.020 0.000 0.202 45 Q C 0.910 176.900 176.000 -0.016 0.000 0.970 45 Q CA 2.150 57.941 55.803 -0.021 0.000 0.855 45 Q CB 0.638 29.369 28.738 -0.010 0.000 0.911 45 Q HN -0.099 8.149 8.270 -0.038 0.000 0.438 46 L N -1.038 120.174 121.223 -0.019 0.000 2.589 46 L HA 0.337 4.696 4.340 0.032 0.000 0.244 46 L C -1.761 175.120 176.870 0.019 0.000 1.159 46 L CA -2.438 52.407 54.840 0.009 0.000 1.074 46 L CB -0.259 41.796 42.059 -0.006 0.000 1.391 46 L HN -0.222 7.878 8.230 -0.039 0.107 0.423 47 P HA -0.067 4.357 4.420 0.007 0.000 0.237 47 P C 0.459 177.801 177.300 0.071 0.000 1.178 47 P CA 0.727 63.843 63.100 0.027 0.000 0.766 47 P CB 0.261 31.971 31.700 0.016 0.000 0.876 48 H N -1.046 118.008 119.070 -0.026 0.000 2.260 48 H HA -0.356 4.188 4.556 -0.020 0.000 0.288 48 H C -0.237 175.079 175.328 -0.020 0.000 1.094 48 H CA 2.942 58.976 56.048 -0.022 0.000 1.197 48 H CB -0.437 29.311 29.762 -0.024 0.000 1.346 48 H HN 0.329 8.639 8.280 0.166 0.070 0.486 49 L N -5.496 115.626 121.223 -0.169 0.000 2.511 49 L HA 0.097 4.374 4.340 -0.106 0.000 0.173 49 L C -1.142 175.649 176.870 -0.131 0.000 1.160 49 L CA 0.435 55.145 54.840 -0.217 0.000 0.964 49 L CB 1.984 43.771 42.059 -0.453 0.000 1.892 49 L HN -0.337 7.812 8.230 -0.136 0.000 0.497 50 L N -2.400 118.738 121.223 -0.142 0.000 3.550 50 L HA -0.350 4.223 4.340 -0.090 -0.287 0.523 50 L C -0.368 176.455 176.870 -0.078 0.000 1.312 50 L CA -0.132 54.654 54.840 -0.090 0.000 0.864 50 L CB -2.355 39.669 42.059 -0.059 0.000 1.592 50 L HN -0.005 8.102 8.230 -0.205 0.000 0.859 51 K N -2.835 117.509 120.400 -0.093 0.000 2.137 51 K HA -0.104 4.182 4.320 -0.058 0.000 0.202 51 K C -0.620 175.950 176.600 -0.049 0.000 1.052 51 K CA 0.518 56.764 56.287 -0.068 0.000 0.961 51 K CB 0.536 32.991 32.500 -0.076 0.000 0.741 51 K HN -0.164 8.014 8.250 -0.119 0.000 0.452 52 D N -2.735 117.635 120.400 -0.051 0.000 3.323 52 D HA -0.362 4.257 4.640 -0.035 0.000 0.198 52 D C -1.458 174.827 176.300 -0.024 0.000 1.187 52 D CA 1.380 55.358 54.000 -0.036 0.000 0.932 52 D CB -1.318 39.460 40.800 -0.037 0.000 0.814 52 D HN -0.196 8.135 8.370 -0.065 0.000 0.397 53 V N 1.091 120.993 119.914 -0.020 0.000 3.159 53 V HA 0.211 4.325 4.120 -0.009 0.000 0.308 53 V C -0.037 176.053 176.094 -0.007 0.000 1.190 53 V CA -1.993 60.300 62.300 -0.012 0.000 1.037 53 V CB 2.657 34.472 31.823 -0.013 0.000 1.060 53 V HN -0.510 7.667 8.190 -0.021 0.000 0.437 54 G N 3.745 112.543 108.800 -0.002 0.000 2.728 54 G HA2 -0.344 3.617 3.960 0.003 0.000 0.269 54 G HA3 -0.344 3.617 3.960 0.002 0.000 0.269 54 G C 0.936 175.839 174.900 0.006 0.000 1.334 54 G CA 0.853 45.955 45.100 0.002 0.000 0.974 54 G HN 0.260 8.548 8.290 -0.002 0.000 0.550 55 S N 5.016 120.721 115.700 0.008 0.000 2.493 55 S HA -0.234 4.589 4.470 0.017 -0.343 0.243 55 S C 1.808 176.418 174.600 0.016 0.000 0.991 55 S CA 2.616 60.825 58.200 0.015 0.000 0.957 55 S CB -0.436 62.777 63.200 0.021 0.000 0.756 55 S HN 0.066 8.380 8.310 0.007 0.000 0.521 56 L N 3.557 124.785 121.223 0.008 0.000 2.030 56 L HA -0.385 3.960 4.340 0.008 0.000 0.222 56 L C 1.371 178.249 176.870 0.013 0.000 1.082 56 L CA 2.954 57.798 54.840 0.007 0.000 0.785 56 L CB -0.984 41.074 42.059 -0.002 0.000 0.895 56 L HN -0.299 7.881 8.230 0.003 0.051 0.439 57 D N -2.419 117.988 120.400 0.011 0.000 2.075 57 D HA -0.306 4.341 4.640 0.012 0.000 0.196 57 D C 1.344 177.655 176.300 0.018 0.000 0.985 57 D CA 3.615 57.623 54.000 0.013 0.000 0.834 57 D CB -0.102 40.703 40.800 0.009 0.000 0.987 57 D HN 0.257 8.537 8.370 0.008 0.095 0.452 58 E N -0.653 119.558 120.200 0.019 0.000 2.086 58 E HA -0.472 3.890 4.350 0.019 0.000 0.205 58 E C 2.637 179.256 176.600 0.031 0.000 1.027 58 E CA 3.470 59.883 56.400 0.022 0.000 0.830 58 E CB -0.303 29.411 29.700 0.023 0.000 0.751 58 E HN 0.065 8.435 8.360 0.016 0.000 0.456 59 K N -0.579 119.844 120.400 0.038 0.000 2.031 59 K HA -0.253 4.103 4.320 0.060 0.000 0.205 59 K C 2.069 178.703 176.600 0.056 0.000 1.049 59 K CA 3.135 59.456 56.287 0.057 0.000 0.939 59 K CB 0.109 32.652 32.500 0.071 0.000 0.717 59 K HN 0.136 8.288 8.250 0.033 0.119 0.438 60 M N 0.255 119.879 119.600 0.041 0.000 2.082 60 M HA -0.500 4.005 4.480 0.042 0.000 0.258 60 M C 1.536 177.857 176.300 0.034 0.000 1.071 60 M CA 4.159 59.480 55.300 0.035 0.000 1.103 60 M CB 0.038 32.652 32.600 0.023 0.000 1.307 60 M HN 0.315 8.514 8.290 0.033 0.111 0.409 61 K N -2.670 117.747 120.400 0.028 0.000 2.057 61 K HA -0.340 3.994 4.320 0.022 0.000 0.206 61 K C 2.263 178.879 176.600 0.027 0.000 1.050 61 K CA 3.224 59.526 56.287 0.024 0.000 0.935 61 K CB -0.948 31.562 32.500 0.018 0.000 0.715 61 K HN 0.067 8.332 8.250 0.025 0.000 0.439 62 S N 0.662 116.380 115.700 0.032 0.000 2.365 62 S HA -0.287 4.197 4.470 0.023 0.000 0.225 62 S C 2.270 176.895 174.600 0.040 0.000 1.039 62 S CA 3.146 61.365 58.200 0.032 0.000 1.033 62 S CB -0.219 63.002 63.200 0.035 0.000 0.887 62 S HN -0.192 8.032 8.310 0.032 0.105 0.447 63 L N 0.293 121.552 121.223 0.059 0.000 1.961 63 L HA -0.333 4.052 4.340 0.075 0.000 0.210 63 L C 1.740 178.639 176.870 0.048 0.000 1.072 63 L CA 2.573 57.455 54.840 0.070 0.000 0.749 63 L CB -0.882 41.235 42.059 0.097 0.000 0.889 63 L HN 0.081 8.244 8.230 0.062 0.105 0.432 64 D N -0.993 119.431 120.400 0.040 0.000 2.191 64 D HA -0.357 4.302 4.640 0.031 0.000 0.190 64 D C 3.106 179.420 176.300 0.024 0.000 1.007 64 D CA 3.253 57.271 54.000 0.030 0.000 0.865 64 D CB 0.088 40.902 40.800 0.024 0.000 0.929 64 D HN -0.123 8.272 8.370 0.041 0.000 0.447 65 V N 0.376 120.302 119.914 0.021 0.000 2.236 65 V HA -0.430 3.698 4.120 0.013 0.000 0.255 65 V C 1.016 177.118 176.094 0.014 0.000 1.068 65 V CA 3.176 65.485 62.300 0.015 0.000 1.044 65 V CB 0.170 32.001 31.823 0.013 0.000 0.653 65 V HN -0.078 8.113 8.190 0.023 0.013 0.448 66 N N -3.970 114.741 118.700 0.017 0.000 2.651 66 N HA 0.219 4.968 4.740 0.016 0.000 0.277 66 N C -0.465 175.059 175.510 0.025 0.000 1.787 66 N CA -0.285 52.775 53.050 0.016 0.000 0.818 66 N CB 0.225 38.717 38.487 0.008 0.000 1.316 66 N HN -0.516 7.877 8.380 0.021 0.000 0.503 67 Q N 0.069 119.889 119.800 0.034 0.000 2.226 67 Q HA -0.260 4.137 4.340 0.057 -0.023 0.204 67 Q C 1.319 177.350 176.000 0.051 0.000 0.975 67 Q CA 2.726 58.559 55.803 0.050 0.000 0.866 67 Q CB -0.471 28.300 28.738 0.056 0.000 0.915 67 Q HN -0.627 7.662 8.270 0.031 0.000 0.440 68 D N 0.829 121.251 120.400 0.037 0.000 2.149 68 D HA -0.376 4.287 4.640 0.038 0.000 0.194 68 D C 0.348 176.666 176.300 0.029 0.000 1.001 68 D CA 2.035 56.055 54.000 0.033 0.000 0.849 68 D CB -0.296 40.518 40.800 0.023 0.000 0.939 68 D HN 0.174 8.547 8.370 0.032 0.016 0.449 69 S N -0.667 115.046 115.700 0.022 0.000 2.576 69 S HA -0.183 4.291 4.470 0.006 0.000 0.272 69 S C -0.644 173.961 174.600 0.009 0.000 1.352 69 S CA 0.901 59.107 58.200 0.010 0.000 1.021 69 S CB 0.920 64.121 63.200 0.001 0.000 0.887 69 S HN -0.480 7.705 8.310 0.022 0.138 0.542 70 E N 2.908 123.104 120.200 -0.007 0.000 2.417 70 E HA -0.205 4.139 4.350 -0.011 0.000 0.261 70 E C -0.896 175.686 176.600 -0.030 0.000 1.000 70 E CA 1.134 57.522 56.400 -0.020 0.000 0.919 70 E CB 0.826 30.505 29.700 -0.035 0.000 0.955 70 E HN 0.400 8.753 8.360 -0.011 0.000 0.455 71 L N 6.446 127.650 121.223 -0.031 0.000 2.379 71 L HA 0.266 4.667 4.340 -0.058 -0.095 0.269 71 L C -1.535 175.281 176.870 -0.089 0.000 1.084 71 L CA -0.483 54.324 54.840 -0.056 0.000 0.802 71 L CB 2.070 44.097 42.059 -0.052 0.000 1.175 71 L HN 0.640 8.751 8.230 -0.019 0.107 0.448 72 K N 0.202 120.540 120.400 -0.103 0.000 2.352 72 K HA 0.348 4.580 4.320 -0.146 0.000 0.240 72 K C 1.041 177.599 176.600 -0.071 0.000 1.017 72 K CA -2.025 54.183 56.287 -0.132 0.000 0.851 72 K CB 1.984 34.371 32.500 -0.189 0.000 1.261 72 K HN 0.444 9.040 8.250 -0.095 -0.403 0.451 73 F N -0.348 119.423 119.950 -0.299 0.000 2.161 73 F HA -0.419 3.991 4.527 -0.195 0.000 0.300 73 F C 1.432 177.385 175.800 0.254 0.000 1.089 73 F CA 4.069 61.981 58.000 -0.146 0.000 1.282 73 F CB -0.403 38.407 39.000 -0.317 0.000 1.010 73 F HN 0.571 8.960 8.300 0.149 0.000 0.485 74 N N -0.226 118.425 118.700 -0.082 0.000 2.011 74 N HA -0.513 4.228 4.740 0.000 0.000 0.199 74 N C 1.499 177.075 175.510 0.109 0.000 1.047 74 N CA 3.757 56.770 53.050 -0.061 0.000 0.863 74 N CB -0.459 37.858 38.487 -0.284 0.000 1.056 74 N HN 0.182 8.203 8.380 -0.581 0.011 0.427 75 E N -1.461 118.757 120.200 0.031 0.000 2.031 75 E HA -0.351 4.009 4.350 0.017 0.000 0.193 75 E C 2.122 178.747 176.600 0.041 0.000 0.994 75 E CA 3.342 59.751 56.400 0.014 0.000 0.800 75 E CB -0.623 29.043 29.700 -0.057 0.000 0.752 75 E HN 0.006 8.334 8.360 -0.053 0.000 0.447 76 Y N 1.622 121.836 120.300 -0.143 0.000 2.096 76 Y HA -0.502 3.518 4.550 -0.882 0.000 0.278 76 Y C 1.415 177.324 175.900 0.014 0.000 1.192 76 Y CA 3.411 61.343 58.100 -0.279 0.000 1.143 76 Y CB -0.146 38.321 38.460 0.011 0.000 0.963 76 Y HN -0.101 8.264 8.280 0.142 0.000 0.505 77 W N -2.339 119.167 121.300 0.343 0.000 2.304 77 W HA -0.534 4.306 4.660 0.301 0.000 0.328 77 W C 2.098 178.649 176.519 0.053 0.000 1.242 77 W CA 4.324 61.818 57.345 0.249 0.000 1.243 77 W CB -0.037 29.593 29.460 0.283 0.000 1.170 77 W HN 0.200 8.886 8.180 0.838 -0.003 0.460 78 R N -2.963 117.732 120.500 0.325 0.000 2.159 78 R HA -0.535 3.920 4.340 0.192 0.000 0.249 78 R C 2.518 178.864 176.300 0.077 0.000 1.136 78 R CA 3.490 59.690 56.100 0.167 0.000 0.951 78 R CB -0.571 29.793 30.300 0.106 0.000 0.876 78 R HN -0.815 7.682 8.270 0.379 0.000 0.440 79 L N -1.755 119.479 121.223 0.019 0.000 2.042 79 L HA -0.203 4.356 4.340 0.070 -0.177 0.210 79 L C 2.832 179.740 176.870 0.063 0.000 1.076 79 L CA 3.022 57.885 54.840 0.038 0.000 0.749 79 L CB -0.734 41.309 42.059 -0.028 0.000 0.893 79 L HN 0.033 8.266 8.230 -0.001 -0.003 0.432 80 I N -3.160 117.365 120.570 -0.075 0.000 2.394 80 I HA -0.321 3.824 4.170 -0.042 0.000 0.251 80 I C 1.654 177.726 176.117 -0.075 0.000 1.136 80 I CA 3.668 64.890 61.300 -0.130 0.000 1.425 80 I CB -0.790 36.989 38.000 -0.368 0.000 1.079 80 I HN 0.449 8.530 8.210 -0.215 0.000 0.425 81 G N 1.136 109.918 108.800 -0.029 0.000 2.491 81 G HA2 -0.452 3.524 3.960 0.027 0.000 0.218 81 G HA3 -0.452 3.592 3.960 0.081 -0.036 0.218 81 G C 1.069 175.986 174.900 0.029 0.000 1.180 81 G CA 2.381 47.501 45.100 0.032 0.000 0.774 81 G HN 0.337 8.518 8.290 -0.024 0.094 0.562 82 E N 2.888 123.109 120.200 0.036 0.000 2.085 82 E HA -0.403 3.966 4.350 0.031 0.000 0.194 82 E C 2.354 178.965 176.600 0.018 0.000 0.994 82 E CA 2.997 59.416 56.400 0.032 0.000 0.801 82 E CB -0.280 29.447 29.700 0.044 0.000 0.743 82 E HN 0.100 8.379 8.360 0.044 0.107 0.453 83 L N -0.278 120.952 121.223 0.011 0.000 2.012 83 L HA -0.361 4.149 4.340 -0.010 -0.176 0.210 83 L C 1.728 178.588 176.870 -0.015 0.000 1.073 83 L CA 2.749 57.583 54.840 -0.011 0.000 0.748 83 L CB -0.030 42.010 42.059 -0.031 0.000 0.891 83 L HN 0.223 8.290 8.230 0.022 0.176 0.431 84 A N -1.776 121.036 122.820 -0.012 0.000 1.908 84 A HA -0.376 3.943 4.320 -0.001 0.000 0.218 84 A C 1.668 179.255 177.584 0.004 0.000 1.181 84 A CA 2.907 54.943 52.037 -0.001 0.000 0.627 84 A CB -0.775 18.228 19.000 0.005 0.000 0.818 84 A HN 0.369 8.403 8.150 -0.018 0.105 0.445 85 K N -1.886 118.520 120.400 0.009 0.000 2.063 85 K HA -0.367 3.960 4.320 0.013 0.000 0.208 85 K C 2.547 179.147 176.600 0.000 0.000 1.048 85 K CA 3.183 59.477 56.287 0.010 0.000 0.928 85 K CB -0.069 32.441 32.500 0.017 0.000 0.713 85 K HN -0.004 8.067 8.250 0.012 0.187 0.442 86 E N 0.064 120.261 120.200 -0.006 0.000 1.998 86 E HA -0.195 4.304 4.350 -0.015 -0.158 0.195 86 E C 1.936 178.516 176.600 -0.033 0.000 0.994 86 E CA 2.549 58.938 56.400 -0.017 0.000 0.835 86 E CB 0.424 30.113 29.700 -0.018 0.000 0.786 86 E HN 0.114 8.385 8.360 -0.003 0.087 0.467 87 I N 1.022 121.566 120.570 -0.044 0.000 2.278 87 I HA -0.044 4.068 4.170 -0.098 0.000 0.300 87 I C -1.177 174.913 176.117 -0.044 0.000 1.174 87 I CA -1.396 59.859 61.300 -0.076 0.000 1.347 87 I CB -1.783 36.155 38.000 -0.104 0.000 1.473 87 I HN 0.059 8.247 8.210 -0.036 0.000 0.595 88 R N 10.127 130.606 120.500 -0.035 0.000 4.164 88 R HA 0.046 4.507 4.340 0.008 -0.116 0.195 88 R C 0.190 176.500 176.300 0.017 0.000 1.712 88 R CA -0.426 55.672 56.100 -0.003 0.000 1.457 88 R CB -2.229 28.069 30.300 -0.003 0.000 1.387 88 R HN -0.215 7.994 8.270 -0.043 0.035 0.785 89 K N 0.593 121.028 120.400 0.058 0.000 2.034 89 K HA -0.404 4.039 4.320 0.206 0.000 0.214 89 K C 1.258 177.929 176.600 0.119 0.000 1.051 89 K CA 2.512 58.907 56.287 0.181 0.000 0.931 89 K CB -0.207 32.487 32.500 0.323 0.000 0.715 89 K HN 0.047 8.246 8.250 0.045 0.079 0.446 90 K N -1.678 118.764 120.400 0.070 0.000 11.046 90 K HA -0.365 3.976 4.320 0.035 0.000 0.528 90 K C 0.747 177.369 176.600 0.037 0.000 0.384 90 K CA 2.580 58.893 56.287 0.043 0.000 1.939 90 K CB -1.481 31.039 32.500 0.033 0.000 0.775 90 K HN -0.049 8.240 8.250 0.065 0.000 1.232 91 K N -1.358 119.067 120.400 0.042 0.000 2.363 91 K HA 0.111 4.443 4.320 0.020 0.000 0.215 91 K C 1.038 177.656 176.600 0.031 0.000 1.179 91 K CA 0.317 56.621 56.287 0.029 0.000 0.856 91 K CB 1.902 34.416 32.500 0.024 0.000 1.371 91 K HN 0.111 8.326 8.250 0.056 0.068 0.455 92 D N 2.381 122.813 120.400 0.053 0.000 3.057 92 D HA 0.120 4.774 4.640 0.023 0.000 0.246 92 D C -0.474 175.863 176.300 0.061 0.000 1.238 92 D CA 0.732 54.763 54.000 0.052 0.000 0.949 92 D CB -1.092 39.746 40.800 0.062 0.000 1.086 92 D HN -0.236 8.173 8.370 0.065 0.000 0.487 93 L N -0.390 120.820 121.223 -0.021 0.000 2.062 93 L HA 0.033 4.228 4.340 -0.242 0.000 0.202 93 L C 1.687 178.368 176.870 -0.314 0.000 1.079 93 L CA 2.457 57.185 54.840 -0.186 0.000 0.755 93 L CB 0.793 42.794 42.059 -0.097 0.000 0.913 93 L HN -0.064 8.069 8.230 -0.010 0.092 0.445 94 K N -2.807 117.497 120.400 -0.161 0.000 2.365 94 K HA -0.169 4.051 4.320 -0.167 0.000 0.199 94 K C 1.374 177.919 176.600 -0.091 0.000 1.045 94 K CA 2.194 58.403 56.287 -0.129 0.000 0.962 94 K CB -0.334 32.118 32.500 -0.080 0.000 0.759 94 K HN 0.224 8.412 8.250 -0.105 0.000 0.469 95 I N -3.389 117.145 120.570 -0.062 0.000 2.657 95 I HA -0.277 3.881 4.170 -0.020 0.000 0.261 95 I C 0.361 176.472 176.117 -0.010 0.000 1.212 95 I CA 0.967 62.254 61.300 -0.022 0.000 1.453 95 I CB -0.178 37.824 38.000 0.004 0.000 1.092 95 I HN -0.298 7.839 8.210 -0.060 0.037 0.452 96 R N -2.830 117.641 120.500 -0.048 0.000 1.829 96 R HA -0.654 3.681 4.340 -0.105 -0.058 0.060 96 R C -0.724 175.678 176.300 0.170 0.000 0.945 96 R CA 2.775 58.875 56.100 0.001 0.000 1.868 96 R CB -1.275 29.020 30.300 -0.009 0.000 0.344 96 R HN 0.152 8.163 8.270 -0.146 0.172 0.716 97 K N -1.877 118.580 120.400 0.095 0.000 2.619 97 K HA -0.087 4.278 4.320 0.075 0.000 0.218 97 K C -2.223 174.400 176.600 0.038 0.000 2.664 97 K CA 0.712 57.045 56.287 0.076 0.000 1.426 97 K CB 0.638 33.185 32.500 0.079 0.000 2.917 97 K HN 0.205 8.444 8.250 0.052 0.042 0.403 98 K N 0.000 120.417 120.400 0.029 0.000 2.780 98 K HA 0.000 4.328 4.320 0.013 0.000 0.191 98 K CA 0.000 56.296 56.287 0.015 0.000 0.838 98 K CB 0.000 32.506 32.500 0.010 0.000 1.064 98 K HN 0.000 8.270 8.250 0.034 0.000 0.543