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 1qry_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMSDGLPN KKRKRRVLFT KAQTYELERR FRQQRYLSAP EREHLTSLIR DATA SEQUENCE LTPTQVKIWF QNHRYKTKRA QNEKGYEGHP 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 3.936 3.960 -0.040 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 S N -0.318 115.360 115.700 -0.035 0.000 2.701 2 S HA 0.149 4.633 4.470 0.023 0.000 0.317 2 S C -0.485 174.114 174.600 -0.002 0.000 1.149 2 S CA -0.122 58.074 58.200 -0.007 0.000 1.052 2 S CB 0.000 63.191 63.200 -0.016 0.000 1.257 2 S HN 0.003 8.279 8.310 -0.057 0.000 0.532 3 H N 8.081 127.155 119.070 0.006 0.000 2.475 3 H HA 0.173 4.733 4.556 0.006 0.000 0.276 3 H C -1.507 173.826 175.328 0.008 0.000 1.126 3 H CA -0.773 55.279 56.048 0.007 0.000 1.023 3 H CB 0.445 30.211 29.762 0.007 0.000 1.669 3 H HN 0.236 8.602 8.280 0.143 0.000 0.573 4 M N 0.562 120.246 119.600 0.139 0.000 2.106 4 M HA 0.277 4.803 4.480 0.076 0.000 0.288 4 M C -0.794 175.543 176.300 0.061 0.000 0.941 4 M CA -0.939 54.410 55.300 0.082 0.000 0.934 4 M CB 1.256 33.892 32.600 0.058 0.000 1.551 4 M HN -0.408 7.876 8.290 0.108 0.071 0.437 5 S N 4.206 119.939 115.700 0.055 0.000 2.455 5 S HA 0.038 4.532 4.470 0.039 0.000 0.278 5 S C -0.169 174.450 174.600 0.032 0.000 1.216 5 S CA 0.190 58.415 58.200 0.041 0.000 1.055 5 S CB 0.671 63.894 63.200 0.039 0.000 0.939 5 S HN 0.306 8.651 8.310 0.058 0.000 0.494 6 D N 4.530 124.947 120.400 0.027 0.000 2.339 6 D HA 0.059 4.714 4.640 0.024 0.000 0.217 6 D C 0.272 176.584 176.300 0.021 0.000 1.050 6 D CA 0.223 54.237 54.000 0.023 0.000 0.856 6 D CB 0.526 41.338 40.800 0.021 0.000 0.922 6 D HN 0.402 8.788 8.370 0.026 0.000 0.518 7 G N -0.670 108.143 108.800 0.020 0.000 2.621 7 G HA2 0.010 3.980 3.960 0.016 0.000 0.306 7 G HA3 0.010 3.980 3.960 0.017 0.000 0.306 7 G C -0.567 174.344 174.900 0.018 0.000 0.893 7 G CA -0.082 45.029 45.100 0.018 0.000 1.486 7 G HN -0.258 7.972 8.290 0.022 0.073 0.477 8 L N 3.505 124.739 121.223 0.018 0.000 2.249 8 L HA 0.223 4.575 4.340 0.020 0.000 0.207 8 L C 0.423 177.303 176.870 0.017 0.000 1.090 8 L CA 1.935 56.786 54.840 0.019 0.000 0.802 8 L CB -0.649 41.423 42.059 0.021 0.000 0.947 8 L HN -0.416 7.825 8.230 0.018 0.000 0.453 9 P HA 0.070 4.498 4.420 0.014 0.000 0.231 9 P C -0.557 176.750 177.300 0.012 0.000 1.168 9 P CA 1.053 64.161 63.100 0.013 0.000 0.779 9 P CB -0.603 31.104 31.700 0.012 0.000 0.844 10 N N -4.144 114.563 118.700 0.013 0.000 2.513 10 N HA -0.195 4.551 4.740 0.011 0.000 0.187 10 N C 0.109 175.626 175.510 0.011 0.000 1.056 10 N CA 0.791 53.848 53.050 0.012 0.000 0.907 10 N CB -0.629 37.865 38.487 0.013 0.000 0.954 10 N HN 0.157 8.510 8.380 0.014 0.036 0.445 11 K N -0.121 120.287 120.400 0.012 0.000 2.095 11 K HA 0.173 4.499 4.320 0.010 0.000 0.252 11 K C -0.821 175.785 176.600 0.010 0.000 0.977 11 K CA -0.897 55.397 56.287 0.011 0.000 0.900 11 K CB 1.073 33.580 32.500 0.012 0.000 1.060 11 K HN -0.724 7.457 8.250 0.013 0.077 0.449 12 K N 1.107 121.512 120.400 0.009 0.000 2.679 12 K HA -0.177 4.148 4.320 0.008 0.000 0.280 12 K C 1.074 177.680 176.600 0.009 0.000 1.040 12 K CA 0.171 56.463 56.287 0.008 0.000 1.002 12 K CB 0.643 33.147 32.500 0.007 0.000 1.276 12 K HN 0.314 8.569 8.250 0.008 0.000 0.492 13 R N -0.336 120.170 120.500 0.009 0.000 3.179 13 R HA 0.097 4.444 4.340 0.012 0.000 0.317 13 R C -1.005 175.301 176.300 0.010 0.000 1.331 13 R CA -0.502 55.604 56.100 0.010 0.000 1.184 13 R CB -1.403 28.903 30.300 0.010 0.000 1.408 13 R HN 0.173 8.448 8.270 0.008 0.000 0.598 14 K N -1.195 119.210 120.400 0.008 0.000 2.578 14 K HA 0.161 4.486 4.320 0.007 0.000 0.269 14 K C -1.934 174.668 176.600 0.003 0.000 0.941 14 K CA -0.550 55.741 56.287 0.006 0.000 0.847 14 K CB 1.844 34.346 32.500 0.004 0.000 1.397 14 K HN -0.516 7.655 8.250 0.008 0.084 0.422 15 R N 1.184 121.684 120.500 0.000 0.000 4.635 15 R HA 0.039 4.376 4.340 -0.006 0.000 0.305 15 R C -0.903 175.389 176.300 -0.013 0.000 0.882 15 R CA -0.302 55.795 56.100 -0.005 0.000 1.298 15 R CB 1.131 31.430 30.300 -0.002 0.000 1.324 15 R HN 0.318 8.588 8.270 0.000 0.000 0.544 16 R N 2.772 123.260 120.500 -0.019 0.000 2.973 16 R HA 0.005 4.327 4.340 -0.029 0.000 0.277 16 R C -1.297 174.970 176.300 -0.055 0.000 1.000 16 R CA 0.613 56.693 56.100 -0.034 0.000 1.175 16 R CB 0.511 30.791 30.300 -0.034 0.000 1.113 16 R HN 0.102 8.363 8.270 -0.015 0.000 0.495 17 V N 0.859 120.715 119.914 -0.095 0.000 3.147 17 V HA 0.335 4.375 4.120 -0.133 0.000 0.299 17 V C -1.154 174.754 176.094 -0.310 0.000 1.302 17 V CA -0.414 61.787 62.300 -0.166 0.000 1.015 17 V CB 2.456 34.194 31.823 -0.142 0.000 1.086 17 V HN 0.576 8.711 8.190 -0.093 0.000 0.437 18 L N 0.230 121.186 121.223 -0.446 0.000 2.572 18 L HA 0.578 4.479 4.340 -0.732 0.000 0.236 18 L C -1.876 174.430 176.870 -0.940 0.000 1.190 18 L CA -0.585 53.883 54.840 -0.619 0.000 1.206 18 L CB 1.478 43.398 42.059 -0.231 0.000 1.619 18 L HN -0.134 7.889 8.230 -0.345 0.000 0.446 19 F N -1.080 118.896 119.950 0.044 0.000 2.619 19 F HA 0.349 4.958 4.527 0.007 -0.078 0.308 19 F C -0.172 175.631 175.800 0.005 0.000 1.097 19 F CA -1.476 56.532 58.000 0.012 0.000 0.953 19 F CB 3.115 42.105 39.000 -0.016 0.000 1.287 19 F HN -0.227 8.017 8.300 -0.093 0.000 0.446 20 T N 0.676 115.354 114.554 0.206 0.000 2.871 20 T HA -0.129 4.270 4.350 0.082 0.000 0.296 20 T C 0.750 175.514 174.700 0.106 0.000 0.998 20 T CA 0.562 62.728 62.100 0.110 0.000 1.162 20 T CB 1.024 69.939 68.868 0.079 0.000 0.947 20 T HN 0.743 9.505 8.240 0.236 -0.380 0.536 21 K N 2.914 123.363 120.400 0.081 0.000 2.374 21 K HA -0.449 3.929 4.320 0.097 0.000 0.202 21 K C 1.889 178.550 176.600 0.102 0.000 1.044 21 K CA 3.283 59.617 56.287 0.078 0.000 0.933 21 K CB -0.426 32.097 32.500 0.038 0.000 0.745 21 K HN 0.500 8.788 8.250 0.063 0.000 0.474 22 A N -1.329 121.551 122.820 0.101 0.000 1.826 22 A HA -0.149 4.333 4.320 0.270 0.000 0.214 22 A C 1.583 179.257 177.584 0.150 0.000 1.212 22 A CA 2.414 54.560 52.037 0.182 0.000 0.605 22 A CB -0.620 18.445 19.000 0.108 0.000 0.861 22 A HN -0.305 7.795 8.150 0.077 0.096 0.447 23 Q N -1.096 118.719 119.800 0.026 0.000 1.861 23 Q HA -0.487 3.758 4.340 -0.159 0.000 0.242 23 Q C 2.645 178.492 176.000 -0.255 0.000 1.025 23 Q CA 3.333 59.057 55.803 -0.131 0.000 0.886 23 Q CB -0.232 28.425 28.738 -0.135 0.000 0.969 23 Q HN 0.616 8.915 8.270 0.048 0.000 0.418 24 T N 1.182 115.586 114.554 -0.250 0.000 2.736 24 T HA -0.522 3.355 4.350 -0.788 0.000 0.265 24 T C 1.609 176.141 174.700 -0.280 0.000 1.031 24 T CA 4.281 66.158 62.100 -0.372 0.000 1.155 24 T CB -0.128 68.712 68.868 -0.046 0.000 0.849 24 T HN -0.135 8.038 8.240 -0.111 0.000 0.471 25 Y N 0.988 121.172 120.300 -0.192 0.000 2.113 25 Y HA -0.436 4.042 4.550 -0.119 0.000 0.269 25 Y C 1.074 176.873 175.900 -0.169 0.000 1.098 25 Y CA 2.685 60.701 58.100 -0.139 0.000 1.083 25 Y CB -0.490 37.922 38.460 -0.079 0.000 0.997 25 Y HN -0.368 7.819 8.280 0.090 0.147 0.476 26 E N -0.886 118.484 120.200 -1.385 0.000 2.065 26 E HA -0.549 3.023 4.350 -1.296 0.000 0.201 26 E C 2.449 178.698 176.600 -0.584 0.000 1.016 26 E CA 2.994 58.748 56.400 -1.078 0.000 0.818 26 E CB -0.699 28.617 29.700 -0.640 0.000 0.749 26 E HN -0.373 7.352 8.360 -1.058 0.000 0.453 27 L N -1.809 119.091 121.223 -0.538 0.000 2.197 27 L HA -0.331 3.763 4.340 -0.411 0.000 0.215 27 L C 1.941 178.389 176.870 -0.703 0.000 1.095 27 L CA 3.214 57.693 54.840 -0.600 0.000 0.764 27 L CB -0.105 41.454 42.059 -0.833 0.000 0.897 27 L HN 0.333 8.159 8.230 -0.509 0.098 0.436 28 E N -2.364 117.474 120.200 -0.604 0.000 2.170 28 E HA -0.195 3.865 4.350 -0.484 0.000 0.191 28 E C 2.348 178.865 176.600 -0.139 0.000 0.981 28 E CA 2.257 58.428 56.400 -0.382 0.000 0.830 28 E CB -0.200 29.384 29.700 -0.194 0.000 0.775 28 E HN 0.214 7.976 8.360 -0.541 0.273 0.470 29 R N -0.920 119.458 120.500 -0.203 0.000 2.081 29 R HA -0.264 4.067 4.340 -0.015 0.000 0.235 29 R C 2.658 178.953 176.300 -0.009 0.000 1.131 29 R CA 2.814 58.854 56.100 -0.100 0.000 0.960 29 R CB -0.084 30.081 30.300 -0.225 0.000 0.856 29 R HN 0.246 8.072 8.270 -0.363 0.226 0.436 30 R N -0.061 120.425 120.500 -0.024 0.000 2.113 30 R HA -0.282 4.084 4.340 0.044 0.000 0.244 30 R C 1.762 178.194 176.300 0.220 0.000 1.142 30 R CA 2.668 58.824 56.100 0.093 0.000 0.953 30 R CB -1.013 29.376 30.300 0.149 0.000 0.860 30 R HN 0.190 8.382 8.270 -0.130 0.000 0.438 31 F N -2.412 117.637 119.950 0.164 0.000 2.271 31 F HA -0.228 4.745 4.527 0.521 -0.134 0.302 31 F C 1.981 177.830 175.800 0.082 0.000 1.063 31 F CA 2.726 60.849 58.000 0.206 0.000 1.362 31 F CB -0.068 38.930 39.000 -0.003 0.000 1.060 31 F HN -0.756 7.719 8.300 0.292 0.000 0.521 32 R N -1.982 118.662 120.500 0.240 0.000 2.046 32 R HA -0.197 4.260 4.340 0.195 0.000 0.223 32 R C 2.020 178.338 176.300 0.030 0.000 1.179 32 R CA 1.842 58.027 56.100 0.142 0.000 0.952 32 R CB -0.075 30.290 30.300 0.108 0.000 0.843 32 R HN 0.084 8.272 8.270 0.205 0.205 0.439 33 Q N -3.576 116.238 119.800 0.022 0.000 2.508 33 Q HA -0.207 4.133 4.340 0.001 0.000 0.214 33 Q C 0.178 176.142 176.000 -0.060 0.000 0.979 33 Q CA 1.292 57.093 55.803 -0.004 0.000 0.911 33 Q CB 0.294 29.042 28.738 0.017 0.000 0.969 33 Q HN -0.464 7.830 8.270 0.040 0.000 0.504 34 Q N -3.364 116.359 119.800 -0.128 0.000 2.327 34 Q HA 0.097 4.198 4.340 -0.397 0.000 0.265 34 Q C -2.456 173.211 176.000 -0.555 0.000 0.993 34 Q CA 0.040 55.652 55.803 -0.319 0.000 0.885 34 Q CB 2.043 30.669 28.738 -0.187 0.000 1.379 34 Q HN -0.309 7.799 8.270 -0.075 0.117 0.408 35 R N 1.876 121.758 120.500 -1.030 0.000 2.437 35 R HA 0.110 3.667 4.340 -1.305 0.000 0.257 35 R C -1.881 173.923 176.300 -0.827 0.000 0.927 35 R CA 0.427 55.895 56.100 -1.054 0.000 1.078 35 R CB 0.787 30.614 30.300 -0.789 0.000 1.161 35 R HN 0.363 7.696 8.270 -1.561 0.000 0.529 36 Y N -6.152 113.980 120.300 -0.279 0.000 2.614 36 Y HA 0.152 4.555 4.550 -0.246 0.000 0.296 36 Y C -1.664 174.047 175.900 -0.314 0.000 0.942 36 Y CA -4.758 53.192 58.100 -0.250 0.000 1.111 36 Y CB -1.733 36.636 38.460 -0.151 0.000 1.182 36 Y HN -0.573 6.917 8.280 -1.223 0.056 0.624 37 L N 2.009 122.997 121.223 -0.390 0.000 2.640 37 L HA -0.341 3.855 4.340 -0.239 0.000 0.300 37 L C 0.586 177.322 176.870 -0.223 0.000 1.259 37 L CA 1.966 56.580 54.840 -0.377 0.000 0.879 37 L CB 0.135 41.745 42.059 -0.748 0.000 1.125 37 L HN -0.085 7.756 8.230 -0.648 0.000 0.507 38 S N 5.266 120.875 115.700 -0.151 0.000 3.565 38 S HA 0.234 4.640 4.470 -0.106 0.000 0.242 38 S C 0.403 174.938 174.600 -0.109 0.000 1.023 38 S CA -0.136 57.997 58.200 -0.113 0.000 1.300 38 S CB 0.803 63.949 63.200 -0.091 0.000 1.198 38 S HN 0.135 8.355 8.310 -0.150 0.000 0.697 39 A N 1.105 123.871 122.820 -0.089 0.000 1.984 39 A HA 0.338 4.618 4.320 -0.067 0.000 0.214 39 A C -0.815 176.715 177.584 -0.090 0.000 1.173 39 A CA 2.774 54.766 52.037 -0.075 0.000 0.673 39 A CB -1.563 17.403 19.000 -0.056 0.000 0.830 39 A HN 0.534 8.633 8.150 -0.085 0.000 0.453 40 P HA -0.048 4.293 4.420 -0.132 0.000 0.244 40 P C 0.852 177.976 177.300 -0.293 0.000 1.191 40 P CA 1.417 64.417 63.100 -0.167 0.000 0.829 40 P CB 0.401 32.009 31.700 -0.153 0.000 1.008 41 E N -1.542 118.511 120.200 -0.244 0.000 2.051 41 E HA -0.164 3.923 4.350 -0.439 0.000 0.189 41 E C 1.701 178.194 176.600 -0.179 0.000 0.979 41 E CA 2.616 58.855 56.400 -0.269 0.000 0.803 41 E CB -0.544 29.059 29.700 -0.160 0.000 0.761 41 E HN 0.310 8.563 8.360 -0.178 0.000 0.451 42 R N -1.236 119.176 120.500 -0.146 0.000 2.113 42 R HA -0.431 3.852 4.340 -0.094 0.000 0.231 42 R C 1.981 178.257 176.300 -0.039 0.000 1.129 42 R CA 3.574 59.617 56.100 -0.096 0.000 0.915 42 R CB -0.113 30.131 30.300 -0.094 0.000 0.837 42 R HN -0.772 7.404 8.270 -0.156 0.000 0.430 43 E N -1.660 118.516 120.200 -0.040 0.000 2.170 43 E HA -0.434 3.919 4.350 0.006 0.000 0.229 43 E C 2.326 178.979 176.600 0.089 0.000 1.074 43 E CA 2.875 59.281 56.400 0.011 0.000 0.930 43 E CB -0.796 28.907 29.700 0.005 0.000 0.806 43 E HN -0.224 8.098 8.360 -0.064 0.000 0.478 44 H N -0.455 118.592 119.070 -0.038 0.000 2.337 44 H HA -0.412 4.125 4.556 -0.033 0.000 0.288 44 H C 2.506 177.805 175.328 -0.048 0.000 1.117 44 H CA 1.964 57.989 56.048 -0.038 0.000 1.205 44 H CB 0.152 29.893 29.762 -0.036 0.000 1.353 44 H HN -0.820 7.494 8.280 0.056 0.000 0.480 45 L N -2.664 118.609 121.223 0.084 0.000 1.988 45 L HA -0.216 4.105 4.340 -0.031 0.000 0.207 45 L C 1.700 178.555 176.870 -0.025 0.000 1.071 45 L CA 3.371 58.206 54.840 -0.007 0.000 0.744 45 L CB -0.031 42.011 42.059 -0.028 0.000 0.893 45 L HN 0.666 8.834 8.230 0.087 0.114 0.433 46 T N -2.497 112.048 114.554 -0.014 0.000 2.837 46 T HA -0.534 3.692 4.350 -0.036 0.102 0.266 46 T C 2.245 176.935 174.700 -0.016 0.000 1.077 46 T CA 3.824 65.912 62.100 -0.019 0.000 1.133 46 T CB -0.920 67.945 68.868 -0.005 0.000 0.830 46 T HN -0.401 7.786 8.240 -0.005 0.050 0.512 47 S N 1.889 117.584 115.700 -0.009 0.000 2.388 47 S HA -0.186 4.276 4.470 -0.014 0.000 0.223 47 S C 1.257 175.837 174.600 -0.034 0.000 1.034 47 S CA 2.679 60.868 58.200 -0.018 0.000 0.963 47 S CB 0.151 63.337 63.200 -0.023 0.000 0.827 47 S HN -0.356 7.766 8.310 0.005 0.191 0.481 48 L N 1.583 122.778 121.223 -0.047 0.000 1.882 48 L HA -0.190 4.118 4.340 -0.054 0.000 0.222 48 L C 1.639 178.472 176.870 -0.062 0.000 1.095 48 L CA 2.321 57.123 54.840 -0.063 0.000 0.794 48 L CB -0.217 41.785 42.059 -0.095 0.000 0.886 48 L HN 0.048 8.130 8.230 -0.043 0.122 0.429 49 I N -5.906 114.610 120.570 -0.091 0.000 3.862 49 I HA 0.106 4.241 4.170 -0.059 0.000 0.328 49 I C -0.344 175.723 176.117 -0.082 0.000 1.474 49 I CA -1.153 60.093 61.300 -0.090 0.000 1.215 49 I CB -1.746 36.169 38.000 -0.141 0.000 1.183 49 I HN -0.313 7.828 8.210 -0.115 0.000 0.413 50 R N -5.471 114.994 120.500 -0.058 0.000 4.012 50 R HA -0.463 4.044 4.340 -0.029 -0.184 0.355 50 R C -1.158 175.111 176.300 -0.051 0.000 1.225 50 R CA 1.309 57.385 56.100 -0.039 0.000 1.149 50 R CB -2.945 27.343 30.300 -0.019 0.000 1.603 50 R HN -0.128 8.007 8.270 -0.052 0.104 0.574 51 L N 1.226 122.389 121.223 -0.100 0.000 2.865 51 L HA -0.147 4.130 4.340 -0.106 0.000 0.283 51 L C 0.268 177.105 176.870 -0.056 0.000 1.101 51 L CA 0.397 55.163 54.840 -0.123 0.000 1.061 51 L CB -2.072 39.839 42.059 -0.248 0.000 1.437 51 L HN -0.678 7.347 8.230 -0.128 0.129 0.460 52 T N 3.903 118.446 114.554 -0.019 0.000 2.777 52 T HA -0.151 4.197 4.350 -0.002 0.000 0.273 52 T C -0.439 174.262 174.700 0.002 0.000 1.016 52 T CA -0.745 61.356 62.100 0.001 0.000 1.156 52 T CB -0.447 68.433 68.868 0.020 0.000 1.019 52 T HN -0.050 8.184 8.240 -0.009 0.000 0.503 53 P HA -0.409 4.000 4.420 -0.019 0.000 0.215 53 P C 1.765 179.068 177.300 0.004 0.000 0.896 53 P CA 2.815 65.909 63.100 -0.009 0.000 1.030 53 P CB -0.170 31.522 31.700 -0.013 0.000 0.731 54 T N -0.558 114.003 114.554 0.012 0.000 2.592 54 T HA -0.556 3.805 4.350 0.019 0.000 0.267 54 T C 1.763 176.502 174.700 0.065 0.000 1.060 54 T CA 5.071 67.189 62.100 0.030 0.000 1.167 54 T CB -0.535 68.352 68.868 0.033 0.000 0.863 54 T HN 0.251 8.495 8.240 0.008 0.000 0.431 55 Q N -0.600 119.241 119.800 0.068 0.000 2.197 55 Q HA -0.308 4.111 4.340 0.133 0.000 0.211 55 Q C 2.484 178.559 176.000 0.124 0.000 0.993 55 Q CA 3.073 58.936 55.803 0.100 0.000 0.883 55 Q CB -0.950 27.831 28.738 0.071 0.000 0.916 55 Q HN 0.326 8.627 8.270 0.052 0.000 0.418 56 V N -0.554 119.410 119.914 0.084 0.000 2.261 56 V HA -0.541 3.650 4.120 0.118 0.000 0.246 56 V C 1.394 177.687 176.094 0.331 0.000 1.047 56 V CA 4.010 66.400 62.300 0.150 0.000 1.015 56 V CB -0.637 31.222 31.823 0.060 0.000 0.642 56 V HN 0.422 8.401 8.190 0.045 0.237 0.446 57 K N -0.081 120.412 120.400 0.154 0.000 2.057 57 K HA -0.280 4.067 4.320 0.045 0.000 0.207 57 K C 2.422 179.180 176.600 0.265 0.000 1.049 57 K CA 3.238 59.604 56.287 0.131 0.000 0.931 57 K CB -0.317 32.188 32.500 0.009 0.000 0.714 57 K HN -0.534 7.687 8.250 0.071 0.072 0.440 58 I N -2.043 118.661 120.570 0.224 0.000 2.335 58 I HA -0.388 3.884 4.170 0.171 0.000 0.251 58 I C 1.965 178.257 176.117 0.292 0.000 1.129 58 I CA 1.384 62.814 61.300 0.217 0.000 1.402 58 I CB -1.723 36.388 38.000 0.186 0.000 1.069 58 I HN 0.311 8.451 8.210 0.179 0.177 0.424 59 W N 0.920 122.330 121.300 0.184 0.000 2.407 59 W HA -0.356 4.414 4.660 0.184 0.000 0.305 59 W C 1.568 178.208 176.519 0.203 0.000 1.196 59 W CA 4.254 61.692 57.345 0.156 0.000 1.311 59 W CB 0.226 29.681 29.460 -0.007 0.000 1.135 59 W HN -0.379 7.970 8.180 0.495 0.127 0.514 60 F N -0.659 119.451 119.950 0.267 0.000 2.085 60 F HA -0.694 3.746 4.527 -0.145 0.000 0.299 60 F C 2.161 177.900 175.800 -0.102 0.000 1.096 60 F CA 5.004 63.040 58.000 0.060 0.000 1.227 60 F CB -0.581 38.576 39.000 0.262 0.000 0.983 60 F HN -0.240 8.730 8.300 1.118 0.000 0.482 61 Q N -1.193 118.720 119.800 0.190 0.000 2.029 61 Q HA -0.564 3.864 4.340 0.147 0.000 0.209 61 Q C 2.211 178.220 176.000 0.014 0.000 0.999 61 Q CA 3.853 59.722 55.803 0.110 0.000 0.857 61 Q CB -0.432 28.372 28.738 0.111 0.000 0.926 61 Q HN -0.104 8.337 8.270 0.282 -0.001 0.415 62 N N -1.525 117.130 118.700 -0.075 0.000 2.094 62 N HA -0.336 4.426 4.740 0.038 0.000 0.191 62 N C 2.887 178.263 175.510 -0.223 0.000 1.023 62 N CA 3.160 56.154 53.050 -0.093 0.000 0.857 62 N CB -0.150 38.264 38.487 -0.122 0.000 1.013 62 N HN -0.500 7.839 8.380 -0.068 0.000 0.426 63 H N -0.236 118.425 119.070 -0.682 0.000 2.343 63 H HA -0.114 4.084 4.556 -0.598 0.000 0.303 63 H C 2.154 177.235 175.328 -0.410 0.000 1.068 63 H CA 3.372 58.996 56.048 -0.707 0.000 1.359 63 H CB 0.302 29.327 29.762 -1.228 0.000 1.402 63 H HN -0.454 7.357 8.280 -0.655 0.076 0.515 64 R N 1.885 122.339 120.500 -0.077 0.000 2.189 64 R HA -0.364 4.096 4.340 0.200 0.000 0.252 64 R C 2.699 179.022 176.300 0.038 0.000 1.134 64 R CA 2.709 58.871 56.100 0.104 0.000 0.954 64 R CB -1.132 29.291 30.300 0.205 0.000 0.890 64 R HN 0.895 8.971 8.270 -0.085 0.144 0.443 65 Y N -1.182 119.086 120.300 -0.054 0.000 2.200 65 Y HA -0.240 4.293 4.550 -0.029 0.000 0.290 65 Y C 1.141 176.974 175.900 -0.111 0.000 1.137 65 Y CA 2.333 60.396 58.100 -0.062 0.000 1.163 65 Y CB -0.109 38.315 38.460 -0.060 0.000 0.988 65 Y HN -0.562 7.804 8.280 0.131 -0.007 0.518 66 K N -1.674 118.111 120.400 -1.025 0.000 2.076 66 K HA -0.217 3.322 4.320 -1.301 0.000 0.204 66 K C 2.612 178.863 176.600 -0.581 0.000 1.051 66 K CA 2.362 58.015 56.287 -1.057 0.000 0.949 66 K CB 0.423 32.346 32.500 -0.961 0.000 0.726 66 K HN -0.860 6.890 8.250 -0.713 0.072 0.443 67 T N -0.974 113.283 114.554 -0.496 0.000 2.882 67 T HA -0.371 3.741 4.350 -0.396 0.000 0.268 67 T C 1.136 175.693 174.700 -0.238 0.000 1.104 67 T CA 3.897 65.767 62.100 -0.382 0.000 1.118 67 T CB -0.650 67.948 68.868 -0.450 0.000 0.831 67 T HN 0.759 8.522 8.240 -0.520 0.165 0.529 68 K N 0.154 120.431 120.400 -0.205 0.000 2.166 68 K HA -0.056 4.228 4.320 -0.059 0.000 0.201 68 K C 2.287 178.818 176.600 -0.115 0.000 1.052 68 K CA 2.583 58.811 56.287 -0.098 0.000 0.969 68 K CB -0.272 32.214 32.500 -0.023 0.000 0.761 68 K HN -0.902 6.979 8.250 -0.273 0.205 0.459 69 R N -0.670 119.714 120.500 -0.194 0.000 2.092 69 R HA -0.231 4.055 4.340 -0.089 0.000 0.231 69 R C 2.128 178.345 176.300 -0.139 0.000 1.119 69 R CA 2.320 58.326 56.100 -0.156 0.000 0.970 69 R CB -0.728 29.438 30.300 -0.223 0.000 0.864 69 R HN 0.390 8.348 8.270 -0.304 0.129 0.440 70 A N -0.388 122.325 122.820 -0.178 0.000 1.873 70 A HA -0.347 3.896 4.320 -0.128 0.000 0.218 70 A C 1.700 179.230 177.584 -0.089 0.000 1.193 70 A CA 3.169 55.123 52.037 -0.138 0.000 0.629 70 A CB -0.867 18.035 19.000 -0.162 0.000 0.826 70 A HN -0.104 7.894 8.150 -0.238 0.010 0.447 71 Q N -2.642 117.111 119.800 -0.078 0.000 2.152 71 Q HA -0.350 3.970 4.340 -0.033 0.000 0.206 71 Q C 2.439 178.421 176.000 -0.030 0.000 0.985 71 Q CA 2.458 58.237 55.803 -0.041 0.000 0.863 71 Q CB -0.248 28.475 28.738 -0.025 0.000 0.904 71 Q HN -0.442 7.769 8.270 -0.099 0.000 0.422 72 N N -1.592 117.086 118.700 -0.036 0.000 2.223 72 N HA -0.233 4.500 4.740 -0.011 0.000 0.185 72 N C 0.930 176.425 175.510 -0.026 0.000 1.016 72 N CA 2.392 55.428 53.050 -0.023 0.000 0.863 72 N CB 0.250 38.723 38.487 -0.023 0.000 0.983 72 N HN -0.534 7.724 8.380 -0.051 0.092 0.429 73 E N -1.537 118.639 120.200 -0.041 0.000 2.041 73 E HA -0.102 4.227 4.350 -0.034 0.000 0.202 73 E C 0.090 176.670 176.600 -0.034 0.000 0.945 73 E CA 1.314 57.688 56.400 -0.043 0.000 0.878 73 E CB 0.975 30.638 29.700 -0.061 0.000 0.886 73 E HN -0.275 7.917 8.360 -0.055 0.135 0.487 74 K N -2.621 117.754 120.400 -0.042 0.000 2.404 74 K HA -0.371 3.931 4.320 -0.030 0.000 0.130 74 K C -0.111 176.483 176.600 -0.010 0.000 1.402 74 K CA 1.462 57.734 56.287 -0.026 0.000 0.717 74 K CB -0.085 32.405 32.500 -0.017 0.000 0.512 74 K HN -0.342 7.875 8.250 -0.055 0.000 1.009 75 G N -3.485 105.324 108.800 0.015 0.000 2.668 75 G HA2 -0.268 3.727 3.960 0.059 0.000 0.266 75 G HA3 -0.268 3.721 3.960 0.047 0.000 0.266 75 G C -1.000 173.946 174.900 0.076 0.000 1.328 75 G CA 0.233 45.363 45.100 0.049 0.000 0.911 75 G HN -0.157 8.141 8.290 0.014 0.000 0.567 76 Y N 1.975 122.268 120.300 -0.011 0.000 2.517 76 Y HA -0.007 4.537 4.550 -0.010 0.000 0.281 76 Y C -0.530 175.367 175.900 -0.006 0.000 1.125 76 Y CA 0.276 58.370 58.100 -0.011 0.000 1.283 76 Y CB 0.602 39.053 38.460 -0.016 0.000 1.042 76 Y HN -0.072 8.330 8.280 0.204 0.000 0.547 77 E N -2.105 118.031 120.200 -0.106 0.000 7.473 77 E HA -0.264 4.049 4.350 -0.062 0.000 0.374 77 E C -0.926 175.579 176.600 -0.159 0.000 0.644 77 E CA 0.452 56.754 56.400 -0.164 0.000 1.131 77 E CB 0.312 29.863 29.700 -0.249 0.000 0.938 77 E HN -0.331 8.017 8.360 0.036 0.034 0.266 78 G N 3.922 112.731 108.800 0.014 0.000 1.844 78 G HA2 -0.210 3.789 3.960 0.065 0.000 0.177 78 G HA3 -0.210 3.839 3.960 0.148 0.000 0.177 78 G C -1.546 173.485 174.900 0.218 0.000 1.010 78 G CA -0.277 44.888 45.100 0.107 0.000 1.257 78 G HN 0.201 8.507 8.290 0.028 0.000 0.428 79 H N 1.634 120.787 119.070 0.139 0.000 3.343 79 H HA 0.309 4.909 4.556 0.073 0.000 0.330 79 H C -2.703 172.672 175.328 0.079 0.000 1.405 79 H CA -1.091 55.009 56.048 0.087 0.000 1.622 79 H CB 0.649 30.444 29.762 0.054 0.000 2.184 79 H HN -0.050 8.408 8.280 0.297 0.000 0.433 80 P HA 0.000 4.212 4.420 -0.346 0.000 0.216 80 P CA 0.000 62.874 63.100 -0.377 0.000 0.800 80 P CB 0.000 31.598 31.700 -0.170 0.000 0.726