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 1qqv_10_A DATA FIRST_RESID 10 DATA SEQUENCE PTKLETFPLD VLVNTAAEDL PRGVDPSRKE NHLSDEDFKA VFGMTRSAFA DATA SEQUENCE NLPLWKQQNL KKEKGLF 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 10 P HA 0.000 4.427 4.420 0.012 0.000 0.216 10 P C 0.000 177.306 177.300 0.011 0.000 1.155 10 P CA 0.000 63.106 63.100 0.010 0.000 0.800 10 P CB 0.000 31.704 31.700 0.006 0.000 0.726 11 T N 0.403 114.966 114.554 0.016 0.000 0.541 11 T HA -0.194 4.169 4.350 0.023 0.000 0.774 11 T C -1.261 173.450 174.700 0.019 0.000 0.992 11 T CA 0.354 62.465 62.100 0.017 0.000 4.077 11 T CB -0.267 68.606 68.868 0.009 0.000 2.303 11 T HN 0.766 9.017 8.240 0.018 0.000 0.398 12 K N 0.143 120.553 120.400 0.018 0.000 7.055 12 K HA -0.298 4.021 4.320 -0.001 0.000 0.623 12 K C -1.758 174.868 176.600 0.044 0.000 2.571 12 K CA 0.661 56.955 56.287 0.013 0.000 1.982 12 K CB 0.457 32.956 32.500 -0.001 0.000 2.344 12 K HN 0.087 8.346 8.250 0.015 0.000 0.202 13 L N 0.060 121.315 121.223 0.053 0.000 2.358 13 L HA 0.528 4.977 4.340 0.182 0.000 0.268 13 L C -0.492 176.433 176.870 0.092 0.000 1.032 13 L CA -0.771 54.159 54.840 0.149 0.000 0.805 13 L CB 0.731 42.939 42.059 0.248 0.000 1.253 13 L HN -0.016 8.220 8.230 0.011 0.000 0.452 14 E N -1.433 118.847 120.200 0.132 0.000 3.601 14 E HA 0.167 4.432 4.350 -0.143 0.000 0.273 14 E C -0.915 175.529 176.600 -0.259 0.000 1.368 14 E CA -0.409 55.892 56.400 -0.165 0.000 1.286 14 E CB 1.450 30.891 29.700 -0.431 0.000 1.383 14 E HN 0.392 8.944 8.360 0.320 0.000 0.746 15 T N -3.620 110.584 114.554 -0.583 0.000 3.038 15 T HA 0.281 4.569 4.350 -0.104 0.000 0.344 15 T C -0.875 173.556 174.700 -0.449 0.000 1.054 15 T CA -1.129 60.772 62.100 -0.332 0.000 1.092 15 T CB 0.504 69.262 68.868 -0.183 0.000 1.031 15 T HN -0.120 7.661 8.240 -0.766 0.000 0.482 16 F N 3.857 123.838 119.950 0.052 0.000 2.557 16 F HA 0.577 5.122 4.527 0.029 0.000 0.336 16 F C -2.200 173.629 175.800 0.048 0.000 1.058 16 F CA -3.392 54.632 58.000 0.040 0.000 0.988 16 F CB -0.176 38.843 39.000 0.032 0.000 1.275 16 F HN -0.105 8.425 8.300 0.384 0.000 0.488 17 P HA 0.146 5.090 4.420 0.135 -0.443 0.297 17 P C -0.093 177.299 177.300 0.153 0.000 1.303 17 P CA -0.734 62.461 63.100 0.157 0.000 0.753 17 P CB 1.043 32.810 31.700 0.113 0.000 1.281 18 L N -6.916 114.376 121.223 0.115 0.000 2.558 18 L HA -0.032 4.379 4.340 0.117 0.000 0.225 18 L C 1.089 177.997 176.870 0.064 0.000 1.128 18 L CA 1.977 56.877 54.840 0.100 0.000 0.868 18 L CB -0.656 41.461 42.059 0.096 0.000 1.006 18 L HN -0.227 8.142 8.230 0.101 -0.078 0.454 19 D N -0.477 119.957 120.400 0.058 0.000 2.120 19 D HA -0.192 4.464 4.640 0.027 0.000 0.202 19 D C 0.790 177.099 176.300 0.015 0.000 0.972 19 D CA 3.124 57.144 54.000 0.034 0.000 0.837 19 D CB -0.404 40.417 40.800 0.035 0.000 0.989 19 D HN -0.035 8.326 8.370 0.072 0.052 0.469 20 V N -2.904 117.023 119.914 0.020 0.000 2.392 20 V HA -0.298 3.799 4.120 -0.039 0.000 0.249 20 V C 1.191 177.225 176.094 -0.100 0.000 1.059 20 V CA 2.744 65.020 62.300 -0.041 0.000 1.051 20 V CB -0.146 31.654 31.823 -0.039 0.000 0.658 20 V HN -0.145 8.079 8.190 0.057 0.000 0.455 21 L N -3.078 118.107 121.223 -0.063 0.000 2.121 21 L HA -0.053 4.201 4.340 -0.144 0.000 0.200 21 L C 0.407 177.263 176.870 -0.022 0.000 1.132 21 L CA 1.150 55.948 54.840 -0.070 0.000 0.782 21 L CB 0.089 42.147 42.059 -0.002 0.000 0.940 21 L HN -0.891 7.320 8.230 -0.006 0.015 0.458 22 V N -0.726 119.199 119.914 0.019 0.000 2.458 22 V HA -0.332 3.806 4.120 0.030 0.000 0.287 22 V C -0.344 175.756 176.094 0.010 0.000 1.009 22 V CA 2.253 64.569 62.300 0.026 0.000 1.091 22 V CB -0.768 31.080 31.823 0.041 0.000 0.960 22 V HN -0.397 7.746 8.190 0.040 0.071 0.476 23 N N 3.222 121.925 118.700 0.005 0.000 2.500 23 N HA -0.039 4.703 4.740 0.003 0.000 0.306 23 N C -1.147 174.362 175.510 -0.002 0.000 0.811 23 N CA 0.918 53.967 53.050 -0.000 0.000 1.146 23 N CB 1.911 40.393 38.487 -0.008 0.000 2.366 23 N HN 0.395 8.780 8.380 0.008 0.000 1.226 24 T N 0.984 115.534 114.554 -0.008 0.000 2.560 24 T HA 0.170 4.519 4.350 -0.002 0.000 0.208 24 T C -2.054 172.642 174.700 -0.007 0.000 0.757 24 T CA -0.834 61.262 62.100 -0.007 0.000 1.366 24 T CB 2.137 70.996 68.868 -0.014 0.000 1.689 24 T HN -0.723 7.509 8.240 -0.013 0.000 0.447 25 A N -0.813 121.998 122.820 -0.015 0.000 3.068 25 A HA 0.338 4.655 4.320 -0.005 0.000 0.229 25 A C 0.676 178.241 177.584 -0.032 0.000 1.561 25 A CA -0.999 51.029 52.037 -0.015 0.000 0.876 25 A CB 0.597 19.589 19.000 -0.013 0.000 1.700 25 A HN -0.204 7.936 8.150 -0.018 0.000 0.535 26 A N -1.770 121.030 122.820 -0.035 0.000 2.032 26 A HA -0.218 4.060 4.320 -0.070 0.000 0.221 26 A C -0.033 177.511 177.584 -0.068 0.000 1.165 26 A CA 2.786 54.789 52.037 -0.056 0.000 0.645 26 A CB -1.329 17.643 19.000 -0.045 0.000 0.807 26 A HN 0.492 8.627 8.150 -0.025 0.000 0.453 27 E N -3.730 116.439 120.200 -0.051 0.000 2.338 27 E HA -0.218 4.099 4.350 -0.055 0.000 0.197 27 E C 0.544 177.107 176.600 -0.062 0.000 1.007 27 E CA 1.463 57.832 56.400 -0.051 0.000 0.849 27 E CB -0.346 29.332 29.700 -0.035 0.000 0.774 27 E HN -0.009 8.294 8.360 -0.040 0.034 0.506 28 D N -1.239 119.121 120.400 -0.066 0.000 2.197 28 D HA 0.011 4.613 4.640 -0.063 0.000 0.212 28 D C 0.558 176.787 176.300 -0.119 0.000 0.963 28 D CA 1.720 55.677 54.000 -0.072 0.000 0.864 28 D CB 1.222 41.991 40.800 -0.051 0.000 1.009 28 D HN -0.200 7.949 8.370 -0.059 0.186 0.479 29 L N -0.347 120.787 121.223 -0.148 0.000 2.499 29 L HA -0.136 4.239 4.340 -0.263 -0.193 0.281 29 L C -1.372 175.306 176.870 -0.320 0.000 1.234 29 L CA 0.018 54.706 54.840 -0.253 0.000 0.839 29 L CB -0.696 41.202 42.059 -0.267 0.000 1.104 29 L HN -0.793 7.366 8.230 -0.119 0.000 0.500 30 P HA 0.024 4.253 4.420 -0.318 0.000 0.289 30 P C -1.322 175.742 177.300 -0.394 0.000 1.299 30 P CA -1.229 61.547 63.100 -0.541 0.000 0.766 30 P CB 0.880 31.917 31.700 -1.105 0.000 1.226 31 R N -0.324 120.060 120.500 -0.194 0.000 2.489 31 R HA -0.214 4.079 4.340 -0.079 0.000 0.287 31 R C 0.671 176.974 176.300 0.005 0.000 1.053 31 R CA 1.141 57.207 56.100 -0.057 0.000 1.036 31 R CB 0.036 30.353 30.300 0.028 0.000 0.966 31 R HN 0.260 8.451 8.270 -0.133 0.000 0.432 32 G N 2.727 111.518 108.800 -0.016 0.000 2.303 32 G HA2 -0.266 3.721 3.960 0.045 0.000 0.260 32 G HA3 -0.266 3.944 3.960 0.142 -0.164 0.260 32 G C -2.255 172.612 174.900 -0.054 0.000 1.106 32 G CA -0.018 45.113 45.100 0.050 0.000 0.900 32 G HN 0.369 8.633 8.290 -0.043 0.000 0.495 33 V N -1.413 118.331 119.914 -0.283 0.000 2.808 33 V HA 0.118 3.199 4.120 -1.732 0.000 0.308 33 V C -2.182 173.672 176.094 -0.400 0.000 1.099 33 V CA -1.621 60.196 62.300 -0.806 0.000 0.920 33 V CB 2.813 34.163 31.823 -0.789 0.000 1.014 33 V HN -0.513 7.558 8.190 -0.198 0.000 0.425 34 D N 6.734 126.987 120.400 -0.244 0.000 2.198 34 D HA 0.482 5.104 4.640 -0.030 0.000 0.247 34 D C -1.206 175.107 176.300 0.023 0.000 1.010 34 D CA -2.128 51.877 54.000 0.008 0.000 0.880 34 D CB 2.139 43.027 40.800 0.147 0.000 1.209 34 D HN -0.040 8.137 8.370 -0.322 0.000 0.451 35 P HA 0.014 4.456 4.420 0.037 0.000 0.224 35 P C 0.079 177.439 177.300 0.099 0.000 1.157 35 P CA 1.525 64.650 63.100 0.041 0.000 0.799 35 P CB 0.804 32.510 31.700 0.010 0.000 0.809 36 S N -2.853 112.903 115.700 0.093 0.000 2.348 36 S HA -0.190 4.325 4.470 0.075 0.000 0.219 36 S C 0.553 175.311 174.600 0.264 0.000 1.033 36 S CA 2.318 60.588 58.200 0.117 0.000 0.974 36 S CB -0.019 63.207 63.200 0.043 0.000 0.868 36 S HN -0.237 8.087 8.310 0.070 0.028 0.459 37 R N 0.592 121.212 120.500 0.199 0.000 3.956 37 R HA 0.114 4.571 4.340 0.195 0.000 0.237 37 R C -0.372 176.039 176.300 0.185 0.000 1.552 37 R CA -0.702 55.494 56.100 0.160 0.000 1.529 37 R CB -0.425 29.910 30.300 0.058 0.000 1.376 37 R HN 0.040 8.406 8.270 0.159 0.000 0.733 38 K N -0.748 119.788 120.400 0.227 0.000 2.167 38 K HA -0.142 4.502 4.320 0.408 -0.079 0.203 38 K C 1.926 178.627 176.600 0.168 0.000 1.052 38 K CA 2.753 59.200 56.287 0.266 0.000 0.956 38 K CB 0.525 33.153 32.500 0.213 0.000 0.735 38 K HN -0.630 7.730 8.250 0.261 0.046 0.451 39 E N -1.361 118.848 120.200 0.015 0.000 2.209 39 E HA -0.269 4.119 4.350 0.062 0.000 0.196 39 E C 2.047 178.327 176.600 -0.532 0.000 0.993 39 E CA 2.812 59.060 56.400 -0.254 0.000 0.819 39 E CB -1.210 27.981 29.700 -0.848 0.000 0.745 39 E HN 0.451 8.842 8.360 0.052 0.000 0.477 40 N N -2.881 115.518 118.700 -0.502 0.000 2.396 40 N HA -0.211 4.110 4.740 -0.700 0.000 0.180 40 N C 0.070 175.267 175.510 -0.522 0.000 1.028 40 N CA 2.065 54.754 53.050 -0.603 0.000 0.893 40 N CB 0.176 38.314 38.487 -0.581 0.000 0.967 40 N HN -0.663 7.474 8.380 -0.352 0.032 0.440 41 H N -4.545 114.485 119.070 -0.067 0.000 2.539 41 H HA 0.094 4.696 4.556 0.077 0.000 0.269 41 H C -1.067 174.323 175.328 0.103 0.000 0.980 41 H CA -0.096 55.997 56.048 0.075 0.000 1.152 41 H CB 0.472 30.324 29.762 0.149 0.000 1.407 41 H HN -0.465 7.598 8.280 -0.098 0.158 0.564 42 L N -0.735 120.547 121.223 0.099 0.000 2.290 42 L HA 0.249 4.886 4.340 0.175 -0.192 0.284 42 L C 0.842 177.754 176.870 0.070 0.000 1.078 42 L CA -0.269 54.649 54.840 0.130 0.000 0.815 42 L CB 0.784 42.953 42.059 0.182 0.000 1.162 42 L HN -0.842 7.206 8.230 -0.017 0.172 0.435 43 S N 4.350 120.091 115.700 0.069 0.000 2.589 43 S HA -0.275 4.191 4.470 -0.006 0.000 0.256 43 S C 0.632 175.263 174.600 0.053 0.000 1.383 43 S CA 0.975 59.191 58.200 0.028 0.000 0.983 43 S CB 1.137 64.348 63.200 0.018 0.000 0.908 43 S HN -0.046 8.492 8.310 0.091 -0.173 0.572 44 D N 1.702 122.122 120.400 0.033 0.000 2.149 44 D HA -0.296 4.392 4.640 0.080 0.000 0.194 44 D C 2.120 178.461 176.300 0.068 0.000 1.001 44 D CA 4.182 58.215 54.000 0.055 0.000 0.849 44 D CB 0.079 40.895 40.800 0.026 0.000 0.939 44 D HN 0.555 8.930 8.370 0.008 0.000 0.449 45 E N -1.869 118.360 120.200 0.049 0.000 2.112 45 E HA -0.162 4.206 4.350 0.030 0.000 0.190 45 E C 1.728 178.367 176.600 0.064 0.000 0.979 45 E CA 2.615 59.040 56.400 0.042 0.000 0.814 45 E CB -0.122 29.595 29.700 0.029 0.000 0.762 45 E HN 0.212 8.586 8.360 0.038 0.009 0.460 46 D N 0.323 120.777 120.400 0.091 0.000 2.084 46 D HA -0.266 4.437 4.640 0.104 0.000 0.194 46 D C 2.038 178.454 176.300 0.193 0.000 0.990 46 D CA 3.476 57.552 54.000 0.127 0.000 0.826 46 D CB -0.412 40.469 40.800 0.135 0.000 0.971 46 D HN -0.199 8.127 8.370 0.081 0.092 0.453 47 F N -0.025 119.926 119.950 0.001 0.000 2.269 47 F HA -0.280 4.246 4.527 -0.000 0.000 0.301 47 F C 1.020 176.834 175.800 0.024 0.000 1.082 47 F CA 2.355 60.325 58.000 -0.050 0.000 1.360 47 F CB 0.259 39.132 39.000 -0.211 0.000 1.041 47 F HN 0.244 8.695 8.300 0.252 0.000 0.512 48 K N -2.301 118.064 120.400 -0.058 0.000 2.361 48 K HA 0.027 4.381 4.320 -0.281 -0.203 0.196 48 K C 1.306 177.869 176.600 -0.061 0.000 1.039 48 K CA 1.038 57.244 56.287 -0.134 0.000 1.001 48 K CB -0.085 32.381 32.500 -0.055 0.000 0.795 48 K HN -0.660 7.499 8.250 0.062 0.129 0.495 49 A N -0.576 122.244 122.820 0.001 0.000 1.901 49 A HA 0.045 4.359 4.320 -0.010 0.000 0.210 49 A C 1.744 179.332 177.584 0.008 0.000 1.208 49 A CA 2.242 54.283 52.037 0.007 0.000 0.644 49 A CB -0.276 18.739 19.000 0.026 0.000 0.863 49 A HN -0.167 7.848 8.150 0.036 0.156 0.454 50 V N -1.994 117.957 119.914 0.061 0.000 2.307 50 V HA -0.363 3.738 4.120 -0.031 0.000 0.245 50 V C 1.015 177.047 176.094 -0.103 0.000 1.045 50 V CA 3.103 65.417 62.300 0.024 0.000 1.024 50 V CB 0.281 32.198 31.823 0.157 0.000 0.651 50 V HN -0.184 8.072 8.190 0.109 0.000 0.449 51 F N -4.859 114.981 119.950 -0.184 0.000 2.619 51 F HA -0.030 4.418 4.527 -0.132 0.000 0.293 51 F C 0.239 175.905 175.800 -0.224 0.000 1.119 51 F CA 0.282 58.139 58.000 -0.239 0.000 1.445 51 F CB 1.362 40.053 39.000 -0.513 0.000 1.119 51 F HN -0.858 7.612 8.300 0.283 0.000 0.573 52 G N -2.483 106.281 108.800 -0.059 0.000 2.153 52 G HA2 -0.303 3.783 3.960 -0.063 0.000 0.252 52 G HA3 -0.303 3.623 3.960 -0.056 0.000 0.252 52 G C -1.091 173.753 174.900 -0.093 0.000 0.994 52 G CA 0.208 45.267 45.100 -0.069 0.000 0.698 52 G HN -0.007 8.162 8.290 -0.055 0.088 0.521 53 M N -5.093 114.396 119.600 -0.186 0.000 2.644 53 M HA 0.439 4.851 4.480 -0.113 0.000 0.273 53 M C -2.547 173.526 176.300 -0.378 0.000 1.253 53 M CA -1.196 53.991 55.300 -0.189 0.000 0.852 53 M CB 2.984 35.533 32.600 -0.084 0.000 1.708 53 M HN -0.972 7.105 8.290 -0.275 0.048 0.471 54 T N -1.923 112.536 114.554 -0.159 0.000 2.852 54 T HA 0.345 4.663 4.350 -0.053 0.000 0.281 54 T C 1.710 176.548 174.700 0.230 0.000 0.993 54 T CA -2.106 59.982 62.100 -0.021 0.000 0.933 54 T CB 1.929 70.824 68.868 0.044 0.000 1.187 54 T HN 0.104 8.302 8.240 -0.070 0.000 0.559 55 R N -0.717 120.015 120.500 0.387 0.000 2.115 55 R HA -0.276 4.402 4.340 0.564 0.000 0.226 55 R C 1.690 178.121 176.300 0.218 0.000 1.100 55 R CA 3.690 59.999 56.100 0.348 0.000 0.980 55 R CB -1.128 29.217 30.300 0.075 0.000 0.875 55 R HN 0.595 9.039 8.270 0.291 0.000 0.445 56 S N 1.664 117.445 115.700 0.136 0.000 2.382 56 S HA -0.197 4.317 4.470 0.073 0.000 0.228 56 S C 1.565 176.218 174.600 0.088 0.000 1.027 56 S CA 3.008 61.260 58.200 0.086 0.000 0.991 56 S CB -0.704 62.527 63.200 0.053 0.000 0.823 56 S HN 0.085 8.449 8.310 0.122 0.020 0.469 57 A N 0.133 123.014 122.820 0.102 0.000 1.975 57 A HA 0.044 4.386 4.320 0.038 0.000 0.215 57 A C 2.077 179.719 177.584 0.097 0.000 1.170 57 A CA 2.244 54.323 52.037 0.070 0.000 0.656 57 A CB -0.764 18.262 19.000 0.043 0.000 0.821 57 A HN -0.244 7.960 8.150 0.114 0.014 0.449 58 F N 0.867 120.834 119.950 0.027 0.000 2.216 58 F HA -0.336 4.200 4.527 0.015 0.000 0.300 58 F C 1.687 177.495 175.800 0.013 0.000 1.085 58 F CA 2.702 60.729 58.000 0.044 0.000 1.326 58 F CB 0.225 39.331 39.000 0.176 0.000 1.027 58 F HN -0.355 8.077 8.300 0.351 0.079 0.497 59 A N -1.629 121.264 122.820 0.122 0.000 2.014 59 A HA -0.214 4.126 4.320 0.033 0.000 0.218 59 A C 0.701 178.264 177.584 -0.035 0.000 1.163 59 A CA 2.273 54.331 52.037 0.036 0.000 0.652 59 A CB -0.546 18.489 19.000 0.058 0.000 0.808 59 A HN -0.128 8.105 8.150 0.183 0.027 0.449 60 N N -3.010 115.668 118.700 -0.037 0.000 2.383 60 N HA 0.022 4.742 4.740 -0.033 0.000 0.192 60 N C -0.411 175.041 175.510 -0.096 0.000 1.141 60 N CA 0.161 53.183 53.050 -0.046 0.000 0.851 60 N CB 0.884 39.360 38.487 -0.019 0.000 0.976 60 N HN -0.456 7.784 8.380 -0.010 0.134 0.465 61 L N 0.071 121.178 121.223 -0.193 0.000 2.472 61 L HA 0.116 4.312 4.340 -0.240 0.000 0.260 61 L C -0.340 176.402 176.870 -0.215 0.000 1.209 61 L CA -0.721 53.949 54.840 -0.284 0.000 0.817 61 L CB -0.395 41.342 42.059 -0.536 0.000 1.106 61 L HN -0.759 7.149 8.230 -0.223 0.188 0.479 62 P HA -0.015 4.412 4.420 0.013 0.000 0.204 62 P C -1.131 176.118 177.300 -0.085 0.000 1.215 62 P CA 1.351 64.403 63.100 -0.080 0.000 0.908 62 P CB 0.508 32.217 31.700 0.015 0.000 0.738 63 L N -11.626 109.498 121.223 -0.165 0.000 1.839 63 L HA 0.202 4.493 4.340 -0.081 0.000 0.210 63 L C 1.505 178.374 176.870 -0.000 0.000 1.249 63 L CA 0.731 55.547 54.840 -0.040 0.000 1.364 63 L CB -1.061 41.049 42.059 0.085 0.000 2.621 63 L HN -0.190 7.789 8.230 -0.418 0.000 0.494 64 W N -0.597 120.710 121.300 0.013 0.000 2.453 64 W HA 0.026 4.716 4.660 0.049 0.000 0.289 64 W C 1.003 177.530 176.519 0.014 0.000 1.215 64 W CA 2.312 59.672 57.345 0.026 0.000 1.297 64 W CB -0.620 28.849 29.460 0.015 0.000 1.113 64 W HN 0.123 8.413 8.180 0.183 0.000 0.551 65 K N 0.932 120.541 120.400 -1.318 0.000 2.076 65 K HA -0.418 3.367 4.320 -0.892 0.000 0.204 65 K C 1.802 178.084 176.600 -0.530 0.000 1.051 65 K CA 2.669 58.251 56.287 -1.174 0.000 0.949 65 K CB -0.554 30.993 32.500 -1.588 0.000 0.726 65 K HN -0.001 7.073 8.250 -1.960 0.000 0.443 66 Q N -0.793 118.713 119.800 -0.491 0.000 2.029 66 Q HA -0.460 3.645 4.340 -0.393 0.000 0.209 66 Q C 1.907 177.783 176.000 -0.207 0.000 0.999 66 Q CA 4.192 59.783 55.803 -0.353 0.000 0.857 66 Q CB -0.394 28.121 28.738 -0.370 0.000 0.926 66 Q HN 0.263 8.175 8.270 -0.597 0.000 0.415 67 Q N -1.811 117.928 119.800 -0.102 0.000 2.084 67 Q HA -0.409 3.750 4.340 -0.302 0.000 0.202 67 Q C 2.000 177.995 176.000 -0.008 0.000 0.978 67 Q CA 3.284 59.115 55.803 0.048 0.000 0.844 67 Q CB -0.532 28.432 28.738 0.377 0.000 0.898 67 Q HN -0.333 7.903 8.270 -0.057 0.000 0.426 68 N N -0.184 118.502 118.700 -0.023 0.000 2.459 68 N HA -0.206 4.552 4.740 0.030 0.000 0.181 68 N C 2.313 177.750 175.510 -0.122 0.000 1.046 68 N CA 2.861 55.896 53.050 -0.024 0.000 0.904 68 N CB 0.068 38.562 38.487 0.011 0.000 0.964 68 N HN -0.606 7.670 8.380 -0.048 0.075 0.444 69 L N -0.763 120.359 121.223 -0.169 0.000 2.162 69 L HA -0.141 4.187 4.340 -0.327 -0.183 0.205 69 L C 1.640 178.190 176.870 -0.532 0.000 1.086 69 L CA 2.548 57.223 54.840 -0.275 0.000 0.778 69 L CB 0.202 42.314 42.059 0.088 0.000 0.928 69 L HN 0.125 8.077 8.230 -0.153 0.186 0.446 70 K N -1.443 118.783 120.400 -0.291 0.000 2.076 70 K HA -0.226 4.023 4.320 -0.118 0.000 0.204 70 K C 2.464 179.009 176.600 -0.092 0.000 1.051 70 K CA 2.843 58.992 56.287 -0.230 0.000 0.949 70 K CB -0.140 31.900 32.500 -0.766 0.000 0.726 70 K HN -0.343 7.654 8.250 -0.273 0.089 0.443 71 K N -1.145 119.244 120.400 -0.018 0.000 2.439 71 K HA -0.194 4.339 4.320 0.136 -0.132 0.197 71 K C 1.961 178.549 176.600 -0.020 0.000 1.041 71 K CA 2.162 58.492 56.287 0.073 0.000 0.970 71 K CB -0.250 32.325 32.500 0.126 0.000 0.773 71 K HN 0.104 8.208 8.250 -0.064 0.108 0.479 72 E N -1.585 118.544 120.200 -0.118 0.000 2.017 72 E HA -0.289 4.012 4.350 -0.082 0.000 0.193 72 E C 1.517 178.048 176.600 -0.116 0.000 0.997 72 E CA 2.783 59.102 56.400 -0.135 0.000 0.804 72 E CB -0.036 29.524 29.700 -0.233 0.000 0.757 72 E HN -0.492 7.591 8.360 -0.182 0.168 0.448 73 K N -3.587 116.718 120.400 -0.158 0.000 2.044 73 K HA 0.000 4.277 4.320 -0.071 0.000 0.204 73 K C 0.691 177.278 176.600 -0.021 0.000 1.045 73 K CA -0.053 56.183 56.287 -0.086 0.000 0.951 73 K CB 1.546 33.991 32.500 -0.092 0.000 0.738 73 K HN -0.204 7.892 8.250 -0.257 0.000 0.443 74 G N -3.480 105.324 108.800 0.008 0.000 3.175 74 G HA2 0.022 4.017 3.960 0.057 0.000 0.235 74 G HA3 0.022 4.007 3.960 0.041 0.000 0.235 74 G C -1.947 173.015 174.900 0.104 0.000 3.842 74 G CA -0.111 45.020 45.100 0.053 0.000 0.513 74 G HN -0.521 7.764 8.290 -0.009 0.000 0.341 75 L N -2.972 118.353 121.223 0.170 0.000 2.658 75 L HA 0.387 4.853 4.340 0.209 0.000 0.222 75 L C -1.060 176.074 176.870 0.440 0.000 1.033 75 L CA -0.274 54.733 54.840 0.278 0.000 0.949 75 L CB 1.885 44.141 42.059 0.327 0.000 1.698 75 L HN -0.443 7.885 8.230 0.163 0.000 0.498 76 F N 0.000 120.003 119.950 0.088 0.000 2.286 76 F HA 0.000 4.576 4.527 0.081 0.000 0.279 76 F CA 0.000 58.048 58.000 0.080 0.000 1.383 76 F CB 0.000 39.058 39.000 0.097 0.000 1.145 76 F HN 0.000 8.502 8.300 0.437 0.060 0.574