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 1a1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDPFLVLLHS VSSSLSSSEL TELKYLCLGR VGKRKLERVQ SGLDLFSMLL DATA SEQUENCE EQNDLEPGHT ELLRELLASL RRHDLLRRVD DFE 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 4.516 4.480 0.059 0.000 0.227 1 M C 0.000 176.346 176.300 0.077 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.627 32.600 0.044 0.000 1.302 2 D N 3.547 124.009 120.400 0.104 0.000 2.686 2 D HA 0.190 4.919 4.640 0.147 0.000 0.229 2 D C -1.755 174.672 176.300 0.211 0.000 1.391 2 D CA -0.558 53.531 54.000 0.148 0.000 0.948 2 D CB 1.603 42.483 40.800 0.134 0.000 1.513 2 D HN -0.012 8.420 8.370 0.103 0.000 0.522 3 P HA -0.244 4.377 4.420 0.335 0.000 0.216 3 P C 0.680 178.281 177.300 0.502 0.000 1.154 3 P CA 1.676 65.011 63.100 0.392 0.000 0.865 3 P CB 0.227 32.099 31.700 0.287 0.000 0.789 4 F N -3.664 116.516 119.950 0.384 0.000 2.134 4 F HA -0.340 4.345 4.527 0.264 0.000 0.299 4 F C 1.644 177.479 175.800 0.058 0.000 1.097 4 F CA 3.218 61.364 58.000 0.244 0.000 1.264 4 F CB -0.096 39.022 39.000 0.196 0.000 1.001 4 F HN -0.755 7.953 8.300 0.541 -0.083 0.479 5 L N -1.510 119.916 121.223 0.338 0.000 2.013 5 L HA -0.483 4.002 4.340 0.242 0.000 0.212 5 L C 1.810 178.771 176.870 0.152 0.000 1.073 5 L CA 3.124 58.096 54.840 0.219 0.000 0.753 5 L CB -0.208 41.945 42.059 0.157 0.000 0.890 5 L HN -0.742 7.862 8.230 0.338 -0.170 0.432 6 V N -1.515 118.465 119.914 0.111 0.000 2.490 6 V HA -0.410 3.789 4.120 0.132 0.000 0.250 6 V C 1.903 177.964 176.094 -0.055 0.000 1.061 6 V CA 4.349 66.691 62.300 0.070 0.000 1.064 6 V CB -0.169 31.695 31.823 0.069 0.000 0.670 6 V HN -0.541 7.733 8.190 0.141 0.000 0.461 7 L N -0.291 120.778 121.223 -0.258 0.000 2.201 7 L HA -0.274 3.735 4.340 -0.552 0.000 0.212 7 L C 1.345 178.075 176.870 -0.234 0.000 1.105 7 L CA 3.275 57.796 54.840 -0.533 0.000 0.775 7 L CB -0.098 41.242 42.059 -1.198 0.000 0.913 7 L HN -0.613 7.364 8.230 -0.215 0.124 0.440 8 L N -3.074 118.135 121.223 -0.023 0.000 2.209 8 L HA -0.348 3.964 4.340 -0.046 0.000 0.207 8 L C 1.962 178.958 176.870 0.211 0.000 1.094 8 L CA 2.916 57.808 54.840 0.087 0.000 0.790 8 L CB -0.752 41.440 42.059 0.222 0.000 0.932 8 L HN -0.447 7.662 8.230 0.041 0.145 0.447 9 H N 0.049 119.158 119.070 0.066 0.000 2.428 9 H HA -0.265 4.354 4.556 0.104 0.000 0.296 9 H C 2.285 177.629 175.328 0.026 0.000 1.062 9 H CA 3.248 59.334 56.048 0.064 0.000 1.350 9 H CB 0.443 30.229 29.762 0.040 0.000 1.403 9 H HN -0.476 7.838 8.280 0.218 0.097 0.533 10 S N -0.919 114.717 115.700 -0.107 0.000 2.336 10 S HA -0.167 4.129 4.470 -0.291 0.000 0.216 10 S C 2.211 176.742 174.600 -0.115 0.000 1.032 10 S CA 3.586 61.672 58.200 -0.190 0.000 0.973 10 S CB 0.580 63.678 63.200 -0.170 0.000 0.888 10 S HN -0.520 7.749 8.310 -0.040 0.017 0.455 11 V N -0.861 118.998 119.914 -0.092 0.000 2.688 11 V HA -0.299 3.782 4.120 -0.064 0.000 0.256 11 V C 1.045 177.156 176.094 0.029 0.000 1.084 11 V CA 2.532 64.798 62.300 -0.056 0.000 1.103 11 V CB -0.948 30.817 31.823 -0.098 0.000 0.688 11 V HN -0.423 7.694 8.190 -0.121 0.000 0.480 12 S N 0.634 116.392 115.700 0.097 0.000 2.370 12 S HA -0.327 4.322 4.470 0.299 0.000 0.226 12 S C 1.790 176.440 174.600 0.084 0.000 1.033 12 S CA 3.166 61.480 58.200 0.190 0.000 1.011 12 S CB -0.452 62.895 63.200 0.244 0.000 0.852 12 S HN -0.383 7.937 8.310 0.080 0.037 0.457 13 S N 0.304 116.010 115.700 0.010 0.000 2.423 13 S HA -0.140 4.333 4.470 0.006 0.000 0.231 13 S C 0.522 175.122 174.600 -0.001 0.000 1.014 13 S CA 2.273 60.466 58.200 -0.012 0.000 0.965 13 S CB 0.088 63.250 63.200 -0.063 0.000 0.785 13 S HN -0.476 7.810 8.310 -0.031 0.005 0.495 14 S N -0.330 115.369 115.700 -0.001 0.000 2.671 14 S HA -0.061 4.408 4.470 -0.001 0.000 0.220 14 S C 0.046 174.660 174.600 0.025 0.000 0.951 14 S CA 0.427 58.628 58.200 0.002 0.000 0.932 14 S CB -0.228 62.964 63.200 -0.014 0.000 0.777 14 S HN -0.639 7.518 8.310 -0.006 0.149 0.508 15 L N -0.746 120.505 121.223 0.047 0.000 2.362 15 L HA 0.097 4.472 4.340 0.059 0.000 0.204 15 L C -0.461 176.441 176.870 0.053 0.000 1.060 15 L CA 0.338 55.218 54.840 0.067 0.000 0.827 15 L CB 1.232 43.364 42.059 0.123 0.000 1.027 15 L HN -0.666 7.407 8.230 0.051 0.188 0.474 16 S N -4.054 111.674 115.700 0.046 0.000 3.859 16 S HA -0.435 4.052 4.470 0.028 0.000 0.678 16 S C -0.228 174.394 174.600 0.037 0.000 1.658 16 S CA 0.665 58.885 58.200 0.033 0.000 1.761 16 S CB 0.438 63.653 63.200 0.025 0.000 0.350 16 S HN -0.737 7.602 8.310 0.049 0.000 1.312 17 S N 0.088 115.804 115.700 0.028 0.000 2.469 17 S HA -0.301 4.186 4.470 0.029 0.000 0.238 17 S C 1.890 176.511 174.600 0.035 0.000 0.998 17 S CA 2.502 60.719 58.200 0.029 0.000 0.957 17 S CB -0.280 62.934 63.200 0.022 0.000 0.764 17 S HN 0.402 8.726 8.310 0.023 0.000 0.514 18 S N 2.518 118.237 115.700 0.033 0.000 2.329 18 S HA -0.305 4.182 4.470 0.028 0.000 0.215 18 S C 1.750 176.376 174.600 0.043 0.000 1.031 18 S CA 3.821 62.040 58.200 0.031 0.000 0.985 18 S CB -0.181 63.032 63.200 0.022 0.000 0.917 18 S HN 0.007 8.281 8.310 0.029 0.053 0.441 19 E N 0.961 121.191 120.200 0.051 0.000 2.153 19 E HA -0.268 4.118 4.350 0.060 0.000 0.194 19 E C 2.401 179.055 176.600 0.090 0.000 0.988 19 E CA 2.385 58.826 56.400 0.068 0.000 0.811 19 E CB -0.256 29.489 29.700 0.076 0.000 0.746 19 E HN -0.666 7.722 8.360 0.047 0.000 0.466 20 L N -1.252 120.021 121.223 0.083 0.000 2.141 20 L HA -0.202 4.200 4.340 0.103 0.000 0.209 20 L C 1.920 178.836 176.870 0.077 0.000 1.094 20 L CA 3.188 58.075 54.840 0.078 0.000 0.763 20 L CB -0.105 41.980 42.059 0.043 0.000 0.908 20 L HN -0.317 7.941 8.230 0.071 0.014 0.437 21 T N 0.787 115.388 114.554 0.078 0.000 2.904 21 T HA -0.311 4.107 4.350 0.114 0.000 0.267 21 T C 1.683 176.469 174.700 0.144 0.000 1.059 21 T CA 4.742 66.906 62.100 0.108 0.000 1.137 21 T CB -0.398 68.523 68.868 0.087 0.000 0.879 21 T HN -0.380 7.778 8.240 0.066 0.121 0.467 22 E N 1.908 122.169 120.200 0.102 0.000 2.008 22 E HA -0.231 4.171 4.350 0.086 0.000 0.191 22 E C 2.253 178.933 176.600 0.132 0.000 0.986 22 E CA 2.851 59.309 56.400 0.098 0.000 0.807 22 E CB -0.444 29.292 29.700 0.060 0.000 0.766 22 E HN -0.608 7.692 8.360 0.082 0.110 0.450 23 L N -1.298 119.997 121.223 0.119 0.000 2.189 23 L HA -0.342 4.068 4.340 0.116 0.000 0.214 23 L C 2.056 178.997 176.870 0.119 0.000 1.097 23 L CA 3.214 58.129 54.840 0.126 0.000 0.764 23 L CB -0.291 41.862 42.059 0.156 0.000 0.900 23 L HN -0.311 7.986 8.230 0.112 0.000 0.436 24 K N -0.958 119.511 120.400 0.115 0.000 2.025 24 K HA -0.411 3.934 4.320 0.042 0.000 0.207 24 K C 1.777 178.418 176.600 0.069 0.000 1.049 24 K CA 3.411 59.741 56.287 0.071 0.000 0.933 24 K CB -0.101 32.433 32.500 0.057 0.000 0.714 24 K HN -0.546 7.657 8.250 0.122 0.120 0.438 25 Y N -0.689 119.623 120.300 0.019 0.000 2.097 25 Y HA -0.388 4.169 4.550 0.012 0.000 0.282 25 Y C 2.994 178.905 175.900 0.018 0.000 1.152 25 Y CA 3.812 61.922 58.100 0.016 0.000 1.136 25 Y CB 0.213 38.682 38.460 0.015 0.000 0.975 25 Y HN -0.626 7.758 8.280 0.303 0.078 0.498 26 L N -2.303 119.040 121.223 0.200 0.000 2.191 26 L HA -0.407 4.010 4.340 0.127 0.000 0.212 26 L C 1.689 178.600 176.870 0.068 0.000 1.103 26 L CA 3.230 58.142 54.840 0.120 0.000 0.769 26 L CB -0.244 41.877 42.059 0.102 0.000 0.908 26 L HN -0.437 7.925 8.230 0.220 0.000 0.438 27 C N -2.736 116.596 119.300 0.055 0.000 2.435 27 C HA -0.311 4.170 4.460 0.036 0.000 0.279 27 C C -0.198 174.788 174.990 -0.006 0.000 1.321 27 C CA 3.229 62.263 59.018 0.027 0.000 1.752 27 C CB -0.020 27.735 27.740 0.025 0.000 1.959 27 C HN -0.615 7.520 8.230 0.072 0.138 0.500 28 L N -1.184 120.014 121.223 -0.041 0.000 2.827 28 L HA -0.501 3.795 4.340 -0.074 0.000 0.280 28 L C 0.335 177.184 176.870 -0.036 0.000 1.122 28 L CA 2.106 56.902 54.840 -0.075 0.000 1.044 28 L CB -1.359 40.601 42.059 -0.166 0.000 1.402 28 L HN -0.711 7.368 8.230 -0.045 0.123 0.467 29 G N 3.041 111.827 108.800 -0.024 0.000 2.424 29 G HA2 -0.291 3.661 3.960 -0.013 0.000 0.207 29 G HA3 -0.291 3.665 3.960 -0.006 0.000 0.207 29 G C 0.197 175.097 174.900 0.001 0.000 1.061 29 G CA -0.043 45.051 45.100 -0.010 0.000 0.657 29 G HN -0.145 8.129 8.290 -0.027 0.000 0.508 30 R N 0.927 121.432 120.500 0.008 0.000 2.056 30 R HA -0.099 4.250 4.340 0.015 0.000 0.227 30 R C 0.708 177.015 176.300 0.013 0.000 1.149 30 R CA 1.905 58.014 56.100 0.016 0.000 0.937 30 R CB 0.189 30.505 30.300 0.027 0.000 0.835 30 R HN -0.290 7.826 8.270 0.009 0.159 0.430 31 V N -4.661 115.261 119.914 0.013 0.000 2.599 31 V HA -0.059 4.069 4.120 0.013 0.000 0.245 31 V C -0.624 175.470 176.094 -0.000 0.000 1.046 31 V CA 0.126 62.432 62.300 0.011 0.000 1.065 31 V CB 1.228 33.063 31.823 0.019 0.000 0.703 31 V HN -0.551 7.648 8.190 0.014 0.000 0.464 32 G N -3.604 105.191 108.800 -0.008 0.000 2.359 32 G HA2 -0.145 3.806 3.960 -0.016 0.000 0.314 32 G HA3 -0.145 3.807 3.960 -0.014 0.000 0.314 32 G C -2.035 172.849 174.900 -0.027 0.000 1.364 32 G CA -0.552 44.538 45.100 -0.016 0.000 0.978 32 G HN -0.897 7.388 8.290 -0.008 0.000 0.615 33 K N -1.168 119.213 120.400 -0.031 0.000 2.244 33 K HA 0.015 4.303 4.320 -0.052 0.000 0.200 33 K C 1.603 178.181 176.600 -0.037 0.000 1.052 33 K CA 1.545 57.807 56.287 -0.042 0.000 0.980 33 K CB 0.306 32.780 32.500 -0.043 0.000 0.838 33 K HN 0.238 8.472 8.250 -0.026 0.000 0.481 34 R N -0.555 119.928 120.500 -0.029 0.000 2.120 34 R HA -0.255 4.068 4.340 -0.028 0.000 0.234 34 R C 2.177 178.460 176.300 -0.029 0.000 1.123 34 R CA 2.888 58.971 56.100 -0.027 0.000 0.975 34 R CB -0.331 29.956 30.300 -0.022 0.000 0.866 34 R HN 0.242 8.496 8.270 -0.026 0.000 0.446 35 K N -1.343 119.041 120.400 -0.028 0.000 2.057 35 K HA -0.218 4.084 4.320 -0.029 0.000 0.207 35 K C 2.154 178.730 176.600 -0.040 0.000 1.049 35 K CA 3.551 59.820 56.287 -0.030 0.000 0.931 35 K CB -0.507 31.980 32.500 -0.021 0.000 0.714 35 K HN -0.004 8.210 8.250 -0.025 0.021 0.440 36 L N -2.775 118.423 121.223 -0.042 0.000 2.141 36 L HA -0.319 3.988 4.340 -0.055 0.000 0.209 36 L C 1.132 177.973 176.870 -0.048 0.000 1.094 36 L CA 2.374 57.184 54.840 -0.050 0.000 0.763 36 L CB -0.249 41.777 42.059 -0.054 0.000 0.908 36 L HN -0.455 7.752 8.230 -0.039 0.000 0.437 37 E N -2.845 117.329 120.200 -0.043 0.000 2.153 37 E HA -0.335 3.992 4.350 -0.037 0.000 0.194 37 E C 1.876 178.454 176.600 -0.037 0.000 0.988 37 E CA 2.154 58.532 56.400 -0.037 0.000 0.811 37 E CB 0.106 29.787 29.700 -0.033 0.000 0.746 37 E HN -0.815 7.415 8.360 -0.041 0.105 0.466 38 R N -3.243 117.233 120.500 -0.040 0.000 2.173 38 R HA -0.014 4.305 4.340 -0.035 0.000 0.208 38 R C 0.994 177.262 176.300 -0.053 0.000 1.035 38 R CA 0.336 56.412 56.100 -0.041 0.000 1.004 38 R CB 0.886 31.163 30.300 -0.038 0.000 0.917 38 R HN -0.712 7.414 8.270 -0.040 0.120 0.462 39 V N 0.539 120.414 119.914 -0.066 0.000 3.332 39 V HA -0.214 3.840 4.120 -0.111 0.000 0.305 39 V C -0.686 175.364 176.094 -0.073 0.000 1.114 39 V CA 1.018 63.262 62.300 -0.092 0.000 1.194 39 V CB 0.373 32.130 31.823 -0.109 0.000 1.027 39 V HN -0.529 7.527 8.190 -0.061 0.097 0.492 40 Q N 1.704 121.455 119.800 -0.082 0.000 2.329 40 Q HA 0.122 4.437 4.340 -0.042 0.000 0.194 40 Q C -0.353 175.616 176.000 -0.051 0.000 0.721 40 Q CA 0.631 56.402 55.803 -0.053 0.000 0.890 40 Q CB 1.572 30.285 28.738 -0.041 0.000 1.280 40 Q HN 0.231 8.433 8.270 -0.113 0.000 0.431 41 S N -2.174 113.484 115.700 -0.070 0.000 2.979 41 S HA 0.160 4.614 4.470 -0.026 0.000 0.243 41 S C -0.009 174.535 174.600 -0.095 0.000 1.036 41 S CA -0.242 57.929 58.200 -0.049 0.000 0.846 41 S CB 1.157 64.347 63.200 -0.016 0.000 0.806 41 S HN 0.022 8.277 8.310 -0.091 0.000 0.568 42 G N -2.210 106.467 108.800 -0.205 0.000 4.081 42 G HA2 0.050 3.656 3.960 -0.589 0.000 0.192 42 G HA3 0.050 3.875 3.960 -0.225 0.000 0.192 42 G C -0.096 174.228 174.900 -0.960 0.000 0.917 42 G CA 0.158 44.959 45.100 -0.497 0.000 0.915 42 G HN -0.195 7.985 8.290 -0.185 0.000 0.330 43 L N 1.587 122.629 121.223 -0.301 0.000 2.261 43 L HA -0.274 4.218 4.340 0.254 0.000 0.216 43 L C 0.354 177.112 176.870 -0.186 0.000 1.114 43 L CA 2.817 57.619 54.840 -0.063 0.000 0.777 43 L CB -0.194 41.930 42.059 0.109 0.000 0.910 43 L HN -0.287 7.892 8.230 -0.084 0.000 0.440 44 D N -1.401 118.848 120.400 -0.252 0.000 2.084 44 D HA -0.326 4.255 4.640 -0.097 0.000 0.196 44 D C 2.116 178.297 176.300 -0.199 0.000 0.985 44 D CA 3.916 57.814 54.000 -0.171 0.000 0.826 44 D CB -0.441 40.273 40.800 -0.144 0.000 0.978 44 D HN -0.104 8.061 8.370 -0.270 0.043 0.456 45 L N -0.726 120.282 121.223 -0.359 0.000 2.131 45 L HA -0.284 3.987 4.340 -0.116 0.000 0.210 45 L C 1.315 178.156 176.870 -0.048 0.000 1.092 45 L CA 2.999 57.698 54.840 -0.236 0.000 0.759 45 L CB -0.100 41.783 42.059 -0.293 0.000 0.903 45 L HN -0.654 7.278 8.230 -0.497 0.000 0.435 46 F N -3.573 116.391 119.950 0.023 0.000 2.407 46 F HA -0.171 4.366 4.527 0.016 0.000 0.299 46 F C 2.542 178.351 175.800 0.015 0.000 1.097 46 F CA 0.596 58.611 58.000 0.025 0.000 1.422 46 F CB -1.511 37.520 39.000 0.052 0.000 1.067 46 F HN -0.337 7.383 8.300 -0.807 0.095 0.539 47 S N 0.210 115.992 115.700 0.136 0.000 2.395 47 S HA -0.312 4.217 4.470 0.098 0.000 0.225 47 S C 1.791 176.420 174.600 0.048 0.000 1.027 47 S CA 3.044 61.291 58.200 0.079 0.000 0.965 47 S CB -0.198 63.022 63.200 0.033 0.000 0.812 47 S HN -0.316 7.867 8.310 0.052 0.159 0.482 48 M N 2.248 121.867 119.600 0.031 0.000 2.098 48 M HA -0.268 4.218 4.480 0.010 0.000 0.262 48 M C 2.263 178.580 176.300 0.028 0.000 1.072 48 M CA 4.137 59.448 55.300 0.018 0.000 1.133 48 M CB 0.333 32.934 32.600 0.002 0.000 1.344 48 M HN -0.594 7.708 8.290 0.020 0.000 0.414 49 L N -1.967 119.287 121.223 0.052 0.000 2.042 49 L HA -0.291 4.065 4.340 0.028 0.000 0.210 49 L C 2.792 179.674 176.870 0.020 0.000 1.076 49 L CA 2.678 57.544 54.840 0.044 0.000 0.749 49 L CB -0.564 41.543 42.059 0.080 0.000 0.893 49 L HN -0.401 7.872 8.230 0.072 0.000 0.432 50 L N -2.807 118.434 121.223 0.031 0.000 2.201 50 L HA -0.250 4.227 4.340 -0.038 -0.160 0.212 50 L C 1.613 178.484 176.870 0.001 0.000 1.105 50 L CA 2.042 56.881 54.840 -0.001 0.000 0.775 50 L CB -0.277 41.794 42.059 0.020 0.000 0.913 50 L HN -0.579 7.692 8.230 0.069 0.000 0.440 51 E N -1.877 118.330 120.200 0.011 0.000 2.051 51 E HA -0.230 4.124 4.350 0.007 0.000 0.192 51 E C -0.078 176.519 176.600 -0.005 0.000 0.991 51 E CA 1.817 58.220 56.400 0.005 0.000 0.799 51 E CB 0.897 30.601 29.700 0.007 0.000 0.748 51 E HN -0.561 7.673 8.360 0.021 0.138 0.449 52 Q N -4.880 114.916 119.800 -0.007 0.000 2.842 52 Q HA 0.161 4.488 4.340 -0.022 0.000 0.215 52 Q C -1.742 174.249 176.000 -0.014 0.000 0.764 52 Q CA 0.259 56.053 55.803 -0.015 0.000 0.994 52 Q CB 0.798 29.529 28.738 -0.013 0.000 1.554 52 Q HN -0.510 7.759 8.270 -0.001 0.000 0.475 53 N N 2.540 121.227 118.700 -0.021 0.000 2.595 53 N HA 0.033 4.764 4.740 -0.015 0.000 0.345 53 N C -1.763 173.733 175.510 -0.024 0.000 0.571 53 N CA 0.829 53.870 53.050 -0.015 0.000 1.467 53 N CB 2.115 40.602 38.487 -0.000 0.000 1.701 53 N HN 0.142 8.504 8.380 -0.030 0.000 1.779 54 D N 0.618 121.004 120.400 -0.023 0.000 3.719 54 D HA 0.211 4.823 4.640 -0.046 0.000 0.292 54 D C -2.298 173.984 176.300 -0.030 0.000 1.511 54 D CA 0.755 54.741 54.000 -0.023 0.000 0.760 54 D CB 1.460 42.263 40.800 0.005 0.000 1.333 54 D HN -0.320 8.039 8.370 -0.018 0.000 0.684 55 L N -1.541 119.644 121.223 -0.062 0.000 2.431 55 L HA 0.785 5.199 4.340 -0.175 -0.179 0.266 55 L C -1.593 175.185 176.870 -0.152 0.000 0.978 55 L CA -0.311 54.445 54.840 -0.140 0.000 0.822 55 L CB 4.295 46.273 42.059 -0.135 0.000 1.310 55 L HN -0.465 7.732 8.230 -0.056 0.000 0.409 56 E N 1.510 121.566 120.200 -0.240 0.000 2.432 56 E HA 0.322 4.612 4.350 -0.100 0.000 0.279 56 E C -1.977 174.525 176.600 -0.164 0.000 1.099 56 E CA -1.880 54.440 56.400 -0.133 0.000 0.859 56 E CB 2.875 32.565 29.700 -0.017 0.000 1.402 56 E HN -0.257 7.871 8.360 -0.386 0.000 0.451 57 P HA -0.133 4.551 4.420 0.439 0.000 0.218 57 P C -1.108 176.359 177.300 0.279 0.000 1.146 57 P CA 1.341 64.583 63.100 0.236 0.000 0.820 57 P CB 0.372 32.170 31.700 0.163 0.000 0.778 58 G N -4.692 104.196 108.800 0.146 0.000 4.917 58 G HA2 0.098 4.306 3.960 0.191 0.000 0.244 58 G HA3 0.098 4.121 3.960 0.105 0.000 0.244 58 G C -1.569 173.375 174.900 0.073 0.000 1.072 58 G CA 0.430 45.608 45.100 0.130 0.000 0.850 58 G HN -0.182 8.134 8.290 0.104 0.036 0.559 59 H N 2.349 121.388 119.070 -0.052 0.000 3.225 59 H HA 0.296 4.836 4.556 -0.026 0.000 0.338 59 H C -2.211 173.028 175.328 -0.150 0.000 1.433 59 H CA 0.425 56.431 56.048 -0.070 0.000 1.648 59 H CB 2.236 31.963 29.762 -0.058 0.000 2.064 59 H HN -0.380 7.804 8.280 -0.038 0.072 0.587 60 T N 0.891 115.410 114.554 -0.059 0.000 3.633 60 T HA 0.441 4.932 4.350 -0.091 -0.196 0.278 60 T C 0.139 174.831 174.700 -0.012 0.000 0.991 60 T CA -0.612 61.434 62.100 -0.091 0.000 1.036 60 T CB 1.252 69.990 68.868 -0.216 0.000 1.148 60 T HN -0.138 8.056 8.240 -0.075 0.000 0.501 61 E N 2.947 123.160 120.200 0.022 0.000 2.268 61 E HA -0.235 4.121 4.350 0.010 0.000 0.195 61 E C 0.902 177.520 176.600 0.030 0.000 0.995 61 E CA 2.892 59.306 56.400 0.023 0.000 0.836 61 E CB -0.068 29.653 29.700 0.035 0.000 0.763 61 E HN 0.315 8.716 8.360 0.068 0.000 0.491 62 L N -0.426 120.816 121.223 0.033 0.000 2.007 62 L HA -0.222 4.139 4.340 0.034 0.000 0.205 62 L C 1.266 178.153 176.870 0.029 0.000 1.073 62 L CA 3.041 57.900 54.840 0.031 0.000 0.744 62 L CB -0.047 42.030 42.059 0.030 0.000 0.898 62 L HN -0.699 7.524 8.230 0.038 0.030 0.435 63 L N -1.618 119.614 121.223 0.015 0.000 1.970 63 L HA -0.426 3.942 4.340 0.047 0.000 0.212 63 L C 1.391 178.268 176.870 0.011 0.000 1.071 63 L CA 3.538 58.385 54.840 0.012 0.000 0.751 63 L CB -0.254 41.777 42.059 -0.047 0.000 0.889 63 L HN -0.149 8.081 8.230 -0.000 0.000 0.432 64 R N -2.168 118.336 120.500 0.008 0.000 2.127 64 R HA -0.476 3.873 4.340 0.015 0.000 0.238 64 R C 1.710 178.026 176.300 0.028 0.000 1.134 64 R CA 3.359 59.472 56.100 0.021 0.000 0.975 64 R CB -0.549 29.770 30.300 0.033 0.000 0.865 64 R HN -0.358 7.913 8.270 0.002 0.000 0.447 65 E N -0.058 120.160 120.200 0.029 0.000 2.077 65 E HA -0.299 4.069 4.350 0.031 0.000 0.193 65 E C 2.294 178.917 176.600 0.038 0.000 0.989 65 E CA 2.892 59.311 56.400 0.032 0.000 0.800 65 E CB -0.465 29.254 29.700 0.032 0.000 0.746 65 E HN -0.579 7.592 8.360 0.026 0.205 0.452 66 L N -1.504 119.745 121.223 0.044 0.000 2.042 66 L HA -0.356 4.015 4.340 0.052 0.000 0.210 66 L C 2.427 179.328 176.870 0.051 0.000 1.076 66 L CA 3.099 57.971 54.840 0.054 0.000 0.749 66 L CB -0.261 41.840 42.059 0.070 0.000 0.893 66 L HN -0.593 7.581 8.230 0.043 0.082 0.432 67 L N -3.297 117.954 121.223 0.047 0.000 2.131 67 L HA -0.398 3.972 4.340 0.050 0.000 0.210 67 L C 2.289 179.187 176.870 0.046 0.000 1.092 67 L CA 2.716 57.583 54.840 0.046 0.000 0.759 67 L CB -1.202 40.878 42.059 0.036 0.000 0.903 67 L HN -0.566 7.608 8.230 0.041 0.081 0.435 68 A N -1.905 120.941 122.820 0.044 0.000 1.930 68 A HA -0.298 4.056 4.320 0.055 0.000 0.217 68 A C 2.504 180.109 177.584 0.036 0.000 1.175 68 A CA 2.866 54.930 52.037 0.045 0.000 0.627 68 A CB -1.016 18.008 19.000 0.039 0.000 0.815 68 A HN -0.150 7.886 8.150 0.041 0.139 0.443 69 S N -1.111 114.610 115.700 0.035 0.000 2.402 69 S HA -0.187 4.298 4.470 0.023 0.000 0.229 69 S C 1.312 175.926 174.600 0.023 0.000 1.021 69 S CA 2.519 60.736 58.200 0.028 0.000 0.974 69 S CB 0.032 63.252 63.200 0.033 0.000 0.800 69 S HN -0.764 7.463 8.310 0.038 0.106 0.484 70 L N -2.983 118.257 121.223 0.029 0.000 2.465 70 L HA -0.054 4.295 4.340 0.016 0.000 0.224 70 L C -0.398 176.480 176.870 0.013 0.000 1.145 70 L CA 0.836 55.690 54.840 0.023 0.000 0.834 70 L CB -0.109 41.971 42.059 0.034 0.000 0.944 70 L HN -0.662 7.473 8.230 0.037 0.117 0.451 71 R N -4.060 116.449 120.500 0.016 0.000 3.532 71 R HA -0.427 3.916 4.340 0.005 0.000 0.284 71 R C -0.579 175.719 176.300 -0.004 0.000 1.140 71 R CA 0.898 56.996 56.100 -0.003 0.000 0.768 71 R CB -1.936 28.348 30.300 -0.027 0.000 1.252 71 R HN -0.592 7.509 8.270 0.026 0.184 0.454 72 R N -2.253 118.273 120.500 0.043 0.000 2.519 72 R HA 0.003 4.366 4.340 0.038 0.000 0.244 72 R C -0.395 176.017 176.300 0.187 0.000 1.241 72 R CA -1.012 55.130 56.100 0.070 0.000 1.120 72 R CB 0.877 31.216 30.300 0.065 0.000 1.333 72 R HN -0.659 7.642 8.270 0.052 0.000 0.587 73 H N -2.889 116.180 119.070 -0.001 0.000 2.040 73 H HA 0.145 4.700 4.556 -0.002 0.000 0.152 73 H C 0.818 176.141 175.328 -0.008 0.000 0.955 73 H CA 1.550 57.596 56.048 -0.003 0.000 0.849 73 H CB 1.690 31.450 29.762 -0.003 0.000 0.800 73 H HN 0.238 8.612 8.280 0.156 0.000 0.375 74 D N 1.146 121.606 120.400 0.101 0.000 2.149 74 D HA -0.100 4.537 4.640 -0.005 0.000 0.201 74 D C 2.174 178.471 176.300 -0.005 0.000 0.972 74 D CA 2.567 56.580 54.000 0.021 0.000 0.835 74 D CB -0.322 40.491 40.800 0.022 0.000 0.966 74 D HN 0.174 8.623 8.370 0.132 0.000 0.476 75 L N -1.847 119.382 121.223 0.010 0.000 2.109 75 L HA -0.153 4.166 4.340 -0.036 0.000 0.207 75 L C 1.605 178.464 176.870 -0.019 0.000 1.086 75 L CA 2.997 57.829 54.840 -0.013 0.000 0.760 75 L CB -0.525 41.537 42.059 0.005 0.000 0.910 75 L HN 0.138 8.390 8.230 0.036 0.000 0.437 76 L N -2.859 118.366 121.223 0.003 0.000 2.313 76 L HA -0.274 4.069 4.340 0.005 0.000 0.214 76 L C 2.389 179.242 176.870 -0.029 0.000 1.119 76 L CA 2.291 57.131 54.840 -0.000 0.000 0.809 76 L CB -0.319 41.755 42.059 0.026 0.000 0.933 76 L HN -0.387 7.860 8.230 0.028 0.000 0.449 77 R N -0.810 119.657 120.500 -0.055 0.000 2.075 77 R HA -0.301 3.994 4.340 -0.074 0.000 0.226 77 R C 2.183 178.452 176.300 -0.052 0.000 1.114 77 R CA 3.454 59.512 56.100 -0.071 0.000 0.972 77 R CB -0.065 30.178 30.300 -0.095 0.000 0.869 77 R HN -0.298 7.814 8.270 -0.048 0.129 0.437 78 R N -0.814 119.646 120.500 -0.067 0.000 2.061 78 R HA -0.303 3.990 4.340 -0.078 0.000 0.230 78 R C 2.312 178.531 176.300 -0.136 0.000 1.140 78 R CA 3.591 59.628 56.100 -0.106 0.000 0.940 78 R CB -0.034 30.177 30.300 -0.149 0.000 0.839 78 R HN -0.582 7.650 8.270 -0.064 0.000 0.429 79 V N -0.573 119.274 119.914 -0.112 0.000 2.255 79 V HA -0.517 3.484 4.120 -0.199 0.000 0.247 79 V C 1.739 177.882 176.094 0.081 0.000 1.051 79 V CA 4.751 67.027 62.300 -0.040 0.000 1.018 79 V CB -0.284 31.568 31.823 0.048 0.000 0.641 79 V HN -0.447 7.688 8.190 -0.092 0.000 0.445 80 D N -1.629 118.808 120.400 0.061 0.000 2.221 80 D HA -0.268 4.442 4.640 0.117 0.000 0.204 80 D C 1.179 177.519 176.300 0.068 0.000 0.982 80 D CA 2.578 56.623 54.000 0.074 0.000 0.857 80 D CB -0.218 40.596 40.800 0.023 0.000 0.934 80 D HN -0.616 7.768 8.370 0.023 0.000 0.475 81 D N -1.128 119.299 120.400 0.045 0.000 2.077 81 D HA -0.227 4.431 4.640 0.030 0.000 0.193 81 D C 1.776 178.137 176.300 0.102 0.000 0.989 81 D CA 2.768 56.807 54.000 0.065 0.000 0.831 81 D CB -0.075 40.779 40.800 0.090 0.000 0.979 81 D HN -0.869 7.363 8.370 0.015 0.147 0.449 82 F N -1.932 117.868 119.950 -0.250 0.000 2.333 82 F HA -0.171 4.236 4.527 -0.199 0.000 0.300 82 F C 0.544 176.358 175.800 0.024 0.000 1.083 82 F CA 1.797 59.606 58.000 -0.318 0.000 1.395 82 F CB 0.322 38.734 39.000 -0.979 0.000 1.056 82 F HN -0.583 7.834 8.300 0.195 0.000 0.529 83 E N 0.000 120.422 120.200 0.370 0.000 2.725 83 E HA 0.000 4.700 4.350 0.584 0.000 0.291 83 E CA 0.000 56.640 56.400 0.400 0.000 0.976 83 E CB 0.000 29.875 29.700 0.292 0.000 0.812 83 E HN 0.000 8.383 8.360 0.262 0.134 0.440