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 2x43_1_S DATA FIRST_RESID 1 DATA SEQUENCE MDQETRDQMK NAAAEAKDNV HDKIQELKDD VGNKAAEVRD AVSSTVESIK DATA SEQUENCE DKLSGGSSSR ASSYTLE 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 4.490 4.480 0.016 0.000 0.227 1 M C 0.000 176.256 176.300 -0.074 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 D N -0.442 119.926 120.400 -0.054 0.000 3.132 2 D HA 0.174 4.758 4.640 -0.094 0.000 0.233 2 D C 1.287 177.548 176.300 -0.066 0.000 1.216 2 D CA 0.402 54.363 54.000 -0.066 0.000 1.227 2 D CB 1.280 42.057 40.800 -0.038 0.000 0.930 2 D HN 0.291 8.642 8.370 -0.032 0.000 0.202 3 Q N 0.132 119.905 119.800 -0.045 0.000 2.432 3 Q HA -0.237 4.118 4.340 -0.046 -0.042 0.205 3 Q C 1.126 177.106 176.000 -0.032 0.000 0.945 3 Q CA 2.708 58.488 55.803 -0.039 0.000 0.924 3 Q CB 0.263 28.984 28.738 -0.028 0.000 1.016 3 Q HN -0.440 8.053 8.270 -0.035 -0.244 0.503 4 E N -2.943 117.240 120.200 -0.029 0.000 2.347 4 E HA -0.236 4.103 4.350 -0.018 0.000 0.196 4 E C 1.404 177.990 176.600 -0.024 0.000 1.008 4 E CA 2.172 58.559 56.400 -0.021 0.000 0.852 4 E CB -1.931 27.760 29.700 -0.015 0.000 0.783 4 E HN 0.324 8.638 8.360 -0.030 0.028 0.505 5 T N 2.402 116.935 114.554 -0.035 0.000 2.614 5 T HA -0.373 3.962 4.350 -0.025 0.000 0.263 5 T C 1.336 176.019 174.700 -0.029 0.000 1.055 5 T CA 5.348 67.428 62.100 -0.035 0.000 1.162 5 T CB -0.300 68.534 68.868 -0.056 0.000 0.863 5 T HN -0.780 7.396 8.240 -0.045 0.038 0.414 6 R N -0.015 120.464 120.500 -0.034 0.000 2.122 6 R HA -0.446 3.879 4.340 -0.024 0.000 0.236 6 R C 1.938 178.227 176.300 -0.018 0.000 1.129 6 R CA 3.036 59.121 56.100 -0.026 0.000 0.925 6 R CB -1.253 29.030 30.300 -0.028 0.000 0.850 6 R HN 0.026 8.269 8.270 -0.044 0.000 0.431 7 D N -1.440 118.949 120.400 -0.018 0.000 2.097 7 D HA -0.169 4.464 4.640 -0.011 0.000 0.197 7 D C 2.457 178.750 176.300 -0.011 0.000 0.984 7 D CA 3.370 57.363 54.000 -0.013 0.000 0.826 7 D CB 0.292 41.084 40.800 -0.012 0.000 0.973 7 D HN -0.599 7.759 8.370 -0.020 0.000 0.460 8 Q N -1.411 118.382 119.800 -0.011 0.000 2.036 8 Q HA -0.102 4.234 4.340 -0.007 0.000 0.195 8 Q C 2.456 178.451 176.000 -0.009 0.000 0.971 8 Q CA 1.785 57.583 55.803 -0.009 0.000 0.826 8 Q CB -0.011 28.722 28.738 -0.008 0.000 0.896 8 Q HN -0.082 8.066 8.270 -0.014 0.113 0.449 9 M N 1.348 120.941 119.600 -0.011 0.000 2.088 9 M HA -0.421 4.053 4.480 -0.009 0.000 0.256 9 M C 2.397 178.691 176.300 -0.009 0.000 1.071 9 M CA 3.262 58.556 55.300 -0.010 0.000 1.097 9 M CB -0.557 32.036 32.600 -0.012 0.000 1.315 9 M HN -0.138 8.074 8.290 -0.013 0.070 0.406 10 K N -2.702 117.693 120.400 -0.010 0.000 2.057 10 K HA -0.316 4.000 4.320 -0.006 0.000 0.206 10 K C 2.414 179.011 176.600 -0.004 0.000 1.050 10 K CA 3.260 59.543 56.287 -0.007 0.000 0.935 10 K CB -0.252 32.243 32.500 -0.007 0.000 0.715 10 K HN -0.410 7.833 8.250 -0.012 0.000 0.439 11 N N -1.236 117.461 118.700 -0.005 0.000 2.124 11 N HA -0.332 4.407 4.740 -0.001 0.000 0.188 11 N C 1.322 176.832 175.510 -0.002 0.000 1.045 11 N CA 3.106 56.154 53.050 -0.002 0.000 0.846 11 N CB 0.103 38.588 38.487 -0.003 0.000 1.020 11 N HN -0.752 7.624 8.380 -0.006 0.000 0.432 12 A N 0.107 122.925 122.820 -0.003 0.000 1.896 12 A HA -0.364 3.955 4.320 -0.001 0.000 0.220 12 A C 1.757 179.339 177.584 -0.004 0.000 1.206 12 A CA 3.045 55.080 52.037 -0.003 0.000 0.647 12 A CB -0.938 18.060 19.000 -0.004 0.000 0.828 12 A HN 0.359 8.416 8.150 -0.004 0.091 0.455 13 A N -2.300 120.516 122.820 -0.007 0.000 1.865 13 A HA -0.417 3.893 4.320 -0.017 0.000 0.217 13 A C 1.676 179.258 177.584 -0.005 0.000 1.191 13 A CA 2.908 54.938 52.037 -0.012 0.000 0.623 13 A CB -0.728 18.262 19.000 -0.016 0.000 0.826 13 A HN -0.652 7.493 8.150 -0.007 0.000 0.444 14 A N -1.397 121.423 122.820 0.001 0.000 1.881 14 A HA -0.430 3.897 4.320 0.013 0.000 0.219 14 A C 2.432 180.025 177.584 0.015 0.000 1.215 14 A CA 3.167 55.210 52.037 0.009 0.000 0.648 14 A CB -1.069 17.936 19.000 0.007 0.000 0.832 14 A HN -0.493 7.656 8.150 -0.002 0.000 0.455 15 E N -3.835 116.372 120.200 0.011 0.000 2.338 15 E HA -0.261 4.098 4.350 0.016 0.000 0.197 15 E C 1.948 178.558 176.600 0.017 0.000 1.007 15 E CA 2.290 58.698 56.400 0.013 0.000 0.849 15 E CB -0.300 29.405 29.700 0.008 0.000 0.774 15 E HN -0.104 8.260 8.360 0.006 0.000 0.506 16 A N -0.961 121.867 122.820 0.014 0.000 1.984 16 A HA -0.079 4.252 4.320 0.018 0.000 0.214 16 A C 1.988 179.593 177.584 0.035 0.000 1.173 16 A CA 2.593 54.639 52.037 0.015 0.000 0.673 16 A CB 0.035 19.034 19.000 -0.002 0.000 0.830 16 A HN 0.123 8.064 8.150 0.009 0.215 0.453 17 K N -1.979 118.444 120.400 0.039 0.000 2.167 17 K HA -0.163 4.239 4.320 0.136 0.000 0.203 17 K C 1.796 178.474 176.600 0.130 0.000 1.052 17 K CA 2.385 58.733 56.287 0.101 0.000 0.956 17 K CB -0.328 32.213 32.500 0.069 0.000 0.735 17 K HN 0.056 8.229 8.250 0.022 0.091 0.451 18 D N -2.443 117.999 120.400 0.070 0.000 2.234 18 D HA -0.155 4.516 4.640 0.053 0.000 0.205 18 D C 0.588 176.913 176.300 0.042 0.000 0.962 18 D CA 3.285 57.315 54.000 0.050 0.000 0.855 18 D CB 0.110 40.929 40.800 0.031 0.000 0.951 18 D HN -0.146 8.254 8.370 0.051 0.000 0.500 19 N N -1.297 117.429 118.700 0.043 0.000 2.244 19 N HA -0.067 4.687 4.740 0.024 0.000 0.189 19 N C 1.979 177.514 175.510 0.041 0.000 1.047 19 N CA 2.431 55.501 53.050 0.033 0.000 0.870 19 N CB 1.328 39.830 38.487 0.025 0.000 1.041 19 N HN -0.785 7.464 8.380 0.050 0.160 0.448 20 V N -0.700 119.248 119.914 0.056 0.000 2.649 20 V HA -0.123 4.024 4.120 0.046 0.000 0.248 20 V C 1.770 177.933 176.094 0.115 0.000 1.054 20 V CA 3.072 65.411 62.300 0.066 0.000 1.073 20 V CB -0.562 31.295 31.823 0.056 0.000 0.699 20 V HN -0.345 7.878 8.190 0.055 0.000 0.463 21 H N 0.832 119.903 119.070 0.002 0.000 2.448 21 H HA -0.259 4.298 4.556 0.002 0.000 0.292 21 H C 1.330 176.658 175.328 0.001 0.000 1.035 21 H CA 3.400 59.449 56.048 0.002 0.000 1.349 21 H CB 0.795 30.559 29.762 0.002 0.000 1.425 21 H HN -0.423 7.877 8.280 0.177 0.086 0.539 22 D N -0.000 120.416 120.400 0.028 0.000 2.088 22 D HA -0.386 4.210 4.640 -0.073 0.000 0.191 22 D C 1.621 177.887 176.300 -0.057 0.000 0.992 22 D CA 3.995 57.974 54.000 -0.035 0.000 0.831 22 D CB 0.028 40.827 40.800 -0.003 0.000 0.973 22 D HN -0.058 8.267 8.370 0.077 0.092 0.447 23 K N -2.386 118.001 120.400 -0.022 0.000 2.113 23 K HA -0.330 3.974 4.320 -0.026 0.000 0.208 23 K C 2.306 178.882 176.600 -0.040 0.000 1.047 23 K CA 2.879 59.152 56.287 -0.023 0.000 0.928 23 K CB -0.458 32.040 32.500 -0.003 0.000 0.716 23 K HN -0.891 7.358 8.250 -0.002 0.000 0.446 24 I N 0.789 121.334 120.570 -0.041 0.000 2.072 24 I HA -0.602 3.615 4.170 -0.016 -0.056 0.235 24 I C 2.247 178.292 176.117 -0.119 0.000 1.058 24 I CA 3.416 64.689 61.300 -0.045 0.000 1.320 24 I CB -0.330 37.693 38.000 0.039 0.000 1.047 24 I HN -0.387 7.729 8.210 -0.017 0.084 0.397 25 Q N -1.434 118.193 119.800 -0.288 0.000 2.065 25 Q HA -0.430 3.965 4.340 -0.243 -0.201 0.213 25 Q C 2.610 178.532 176.000 -0.131 0.000 1.012 25 Q CA 2.706 58.345 55.803 -0.275 0.000 0.876 25 Q CB -0.618 27.898 28.738 -0.370 0.000 0.954 25 Q HN -0.022 7.972 8.270 -0.459 0.000 0.413 26 E N -1.042 119.093 120.200 -0.109 0.000 2.021 26 E HA -0.280 4.036 4.350 -0.057 0.000 0.200 26 E C 1.576 178.149 176.600 -0.045 0.000 1.015 26 E CA 2.534 58.897 56.400 -0.063 0.000 0.824 26 E CB 0.280 29.950 29.700 -0.050 0.000 0.762 26 E HN -0.763 7.516 8.360 -0.134 0.000 0.454 27 L N -4.302 116.897 121.223 -0.039 0.000 2.187 27 L HA 0.023 4.351 4.340 -0.020 0.000 0.197 27 L C 1.832 178.691 176.870 -0.018 0.000 1.090 27 L CA 2.038 56.864 54.840 -0.023 0.000 0.781 27 L CB 0.901 42.951 42.059 -0.016 0.000 0.956 27 L HN -0.109 8.094 8.230 -0.044 0.000 0.463 28 K N -3.526 116.864 120.400 -0.016 0.000 2.459 28 K HA -0.097 4.224 4.320 0.002 0.000 0.193 28 K C 1.164 177.767 176.600 0.005 0.000 1.030 28 K CA 0.997 57.284 56.287 -0.000 0.000 1.026 28 K CB -0.557 31.951 32.500 0.013 0.000 0.809 28 K HN -0.152 8.006 8.250 -0.023 0.079 0.504 29 D N -0.982 119.408 120.400 -0.016 0.000 2.346 29 D HA -0.346 4.298 4.640 0.006 0.000 0.202 29 D C 0.106 176.420 176.300 0.024 0.000 1.007 29 D CA 3.162 57.159 54.000 -0.005 0.000 0.923 29 D CB 0.015 40.793 40.800 -0.036 0.000 0.891 29 D HN -0.010 8.233 8.370 -0.037 0.105 0.460 30 D N -2.111 118.298 120.400 0.016 0.000 2.278 30 D HA -0.085 4.568 4.640 0.021 0.000 0.228 30 D C 0.971 177.285 176.300 0.023 0.000 1.020 30 D CA 2.318 56.330 54.000 0.018 0.000 0.922 30 D CB 0.474 41.280 40.800 0.010 0.000 1.051 30 D HN -0.030 8.264 8.370 0.009 0.081 0.452 31 V N 1.178 121.103 119.914 0.018 0.000 2.341 31 V HA 0.072 4.203 4.120 0.018 0.000 0.240 31 V C 2.111 178.219 176.094 0.024 0.000 1.035 31 V CA 2.306 64.617 62.300 0.018 0.000 1.033 31 V CB 0.334 32.164 31.823 0.013 0.000 0.678 31 V HN 0.008 8.206 8.190 0.014 0.000 0.464 32 G N -0.763 108.051 108.800 0.023 0.000 2.516 32 G HA2 -0.413 3.562 3.960 0.024 0.000 0.221 32 G HA3 -0.413 3.562 3.960 0.023 0.000 0.221 32 G C 1.162 176.090 174.900 0.047 0.000 1.107 32 G CA 2.163 47.280 45.100 0.028 0.000 0.747 32 G HN 0.289 8.590 8.290 0.018 0.000 0.567 33 N N 0.328 119.064 118.700 0.060 0.000 2.586 33 N HA -0.327 4.511 4.740 0.162 0.000 0.191 33 N C 0.819 176.371 175.510 0.070 0.000 1.085 33 N CA 1.681 54.794 53.050 0.104 0.000 0.921 33 N CB -0.330 38.221 38.487 0.106 0.000 0.954 33 N HN -0.402 7.933 8.380 0.048 0.074 0.448 34 K N -0.643 119.781 120.400 0.041 0.000 2.128 34 K HA -0.059 4.268 4.320 0.011 0.000 0.202 34 K C 1.543 178.155 176.600 0.019 0.000 1.050 34 K CA 1.272 57.572 56.287 0.021 0.000 0.966 34 K CB -0.239 32.269 32.500 0.014 0.000 0.759 34 K HN -0.693 7.460 8.250 0.039 0.121 0.454 35 A N -1.474 121.363 122.820 0.028 0.000 1.985 35 A HA -0.351 3.979 4.320 0.018 0.000 0.223 35 A C 1.780 179.379 177.584 0.025 0.000 1.189 35 A CA 3.059 55.111 52.037 0.026 0.000 0.658 35 A CB -1.043 17.976 19.000 0.031 0.000 0.820 35 A HN -0.146 8.023 8.150 0.032 0.000 0.464 36 A N -2.404 120.437 122.820 0.035 0.000 1.826 36 A HA -0.324 4.012 4.320 0.026 0.000 0.214 36 A C 1.783 179.353 177.584 -0.024 0.000 1.212 36 A CA 2.334 54.380 52.037 0.014 0.000 0.605 36 A CB -0.649 18.358 19.000 0.011 0.000 0.861 36 A HN -0.096 8.064 8.150 0.055 0.022 0.447 37 E N -2.742 117.431 120.200 -0.046 0.000 2.301 37 E HA -0.416 3.898 4.350 -0.060 0.000 0.202 37 E C 2.413 179.000 176.600 -0.022 0.000 1.017 37 E CA 2.462 58.836 56.400 -0.045 0.000 0.831 37 E CB -0.777 28.899 29.700 -0.041 0.000 0.742 37 E HN 0.005 8.331 8.360 -0.057 0.000 0.491 38 V N 0.281 120.189 119.914 -0.010 0.000 2.283 38 V HA -0.328 3.789 4.120 -0.005 0.000 0.243 38 V C 1.759 177.851 176.094 -0.004 0.000 1.039 38 V CA 3.871 66.168 62.300 -0.004 0.000 1.016 38 V CB -0.950 30.874 31.823 0.002 0.000 0.650 38 V HN 0.137 8.140 8.190 -0.006 0.183 0.449 39 R N -0.335 120.164 120.500 -0.002 0.000 2.119 39 R HA -0.424 3.916 4.340 0.001 0.000 0.246 39 R C 1.952 178.249 176.300 -0.005 0.000 1.146 39 R CA 3.050 59.150 56.100 -0.001 0.000 0.962 39 R CB -0.860 29.441 30.300 0.002 0.000 0.863 39 R HN -0.272 7.997 8.270 -0.000 0.000 0.442 40 D N -3.439 116.954 120.400 -0.011 0.000 2.277 40 D HA -0.204 4.430 4.640 -0.010 0.000 0.208 40 D C 1.260 177.555 176.300 -0.009 0.000 0.962 40 D CA 2.878 56.870 54.000 -0.013 0.000 0.865 40 D CB -0.013 40.773 40.800 -0.022 0.000 0.939 40 D HN -0.621 7.728 8.370 -0.015 0.013 0.510 41 A N 0.304 123.119 122.820 -0.008 0.000 1.845 41 A HA -0.373 3.944 4.320 -0.005 0.000 0.215 41 A C 1.425 179.008 177.584 -0.002 0.000 1.195 41 A CA 3.450 55.484 52.037 -0.005 0.000 0.616 41 A CB -0.292 18.706 19.000 -0.004 0.000 0.832 41 A HN -0.266 7.703 8.150 -0.009 0.177 0.443 42 V N -4.556 115.357 119.914 -0.001 0.000 2.295 42 V HA -0.388 3.732 4.120 0.000 0.000 0.246 42 V C 1.899 177.993 176.094 -0.000 0.000 1.049 42 V CA 2.443 64.743 62.300 -0.000 0.000 1.024 42 V CB -1.518 30.305 31.823 0.000 0.000 0.648 42 V HN -0.665 7.524 8.190 -0.002 0.000 0.447 43 S N 0.624 116.323 115.700 -0.001 0.000 2.359 43 S HA -0.532 3.938 4.470 -0.000 0.000 0.223 43 S C 1.914 176.514 174.600 -0.000 0.000 1.039 43 S CA 3.801 62.001 58.200 -0.001 0.000 1.042 43 S CB -0.402 62.796 63.200 -0.002 0.000 0.915 43 S HN -0.612 7.697 8.310 -0.002 0.000 0.439 44 S N 0.167 115.867 115.700 -0.000 0.000 2.380 44 S HA -0.337 4.134 4.470 0.002 0.000 0.229 44 S C 1.988 176.590 174.600 0.004 0.000 1.043 44 S CA 3.307 61.508 58.200 0.002 0.000 1.038 44 S CB -0.300 62.902 63.200 0.002 0.000 0.872 44 S HN -0.017 8.291 8.310 -0.002 0.000 0.456 45 T N 2.813 117.369 114.554 0.003 0.000 2.759 45 T HA -0.381 3.972 4.350 0.005 0.000 0.269 45 T C 1.360 176.062 174.700 0.004 0.000 1.042 45 T CA 4.646 66.748 62.100 0.004 0.000 1.140 45 T CB -0.206 68.664 68.868 0.003 0.000 0.864 45 T HN -0.732 7.400 8.240 0.002 0.109 0.455 46 V N 1.405 121.321 119.914 0.002 0.000 2.239 46 V HA -0.340 3.781 4.120 0.002 0.000 0.242 46 V C 1.852 177.947 176.094 0.002 0.000 1.038 46 V CA 4.233 66.534 62.300 0.002 0.000 1.002 46 V CB -0.517 31.307 31.823 0.001 0.000 0.641 46 V HN -0.430 7.644 8.190 0.002 0.117 0.449 47 E N -1.822 118.379 120.200 0.001 0.000 2.339 47 E HA -0.412 3.937 4.350 -0.001 0.000 0.201 47 E C 2.732 179.334 176.600 0.003 0.000 1.015 47 E CA 2.861 59.261 56.400 0.000 0.000 0.841 47 E CB -0.908 28.791 29.700 -0.001 0.000 0.754 47 E HN 0.033 8.393 8.360 0.001 0.000 0.508 48 S N -0.677 115.027 115.700 0.006 0.000 2.341 48 S HA -0.141 4.337 4.470 0.013 0.000 0.216 48 S C 1.725 176.331 174.600 0.010 0.000 1.034 48 S CA 3.249 61.455 58.200 0.011 0.000 0.964 48 S CB 0.303 63.511 63.200 0.014 0.000 0.882 48 S HN -0.495 7.624 8.310 0.005 0.194 0.469 49 I N -2.683 117.891 120.570 0.007 0.000 2.700 49 I HA -0.319 3.856 4.170 0.008 0.000 0.261 49 I C 0.417 176.536 176.117 0.004 0.000 1.219 49 I CA 1.549 62.853 61.300 0.006 0.000 1.463 49 I CB -0.948 37.055 38.000 0.005 0.000 1.092 49 I HN -0.826 7.388 8.210 0.007 0.000 0.452 50 K N -1.844 118.557 120.400 0.003 0.000 1.995 50 K HA -0.324 3.997 4.320 0.001 0.000 0.207 50 K C 1.454 178.054 176.600 -0.001 0.000 1.041 50 K CA 2.765 59.052 56.287 0.000 0.000 0.942 50 K CB -0.002 32.498 32.500 -0.001 0.000 0.731 50 K HN -0.217 7.984 8.250 0.003 0.050 0.439 51 D N -1.966 118.433 120.400 -0.002 0.000 2.216 51 D HA -0.097 4.539 4.640 -0.006 0.000 0.208 51 D C 1.136 177.435 176.300 -0.002 0.000 0.960 51 D CA 2.477 56.474 54.000 -0.006 0.000 0.861 51 D CB 1.019 41.811 40.800 -0.012 0.000 0.985 51 D HN -0.777 7.592 8.370 -0.002 0.000 0.493 52 K N -1.359 119.043 120.400 0.004 0.000 2.076 52 K HA -0.167 4.159 4.320 0.010 0.000 0.204 52 K C 2.566 179.174 176.600 0.013 0.000 1.051 52 K CA 2.536 58.830 56.287 0.012 0.000 0.949 52 K CB 0.277 32.792 32.500 0.025 0.000 0.726 52 K HN -0.477 7.776 8.250 0.005 0.000 0.443 53 L N -1.839 119.390 121.223 0.010 0.000 2.554 53 L HA -0.048 4.298 4.340 0.010 0.000 0.226 53 L C 1.271 178.144 176.870 0.005 0.000 1.137 53 L CA 0.614 55.459 54.840 0.008 0.000 0.863 53 L CB -0.988 41.076 42.059 0.007 0.000 0.985 53 L HN -0.590 7.646 8.230 0.009 0.000 0.451 54 S N -1.886 113.816 115.700 0.003 0.000 2.400 54 S HA -0.327 4.167 4.470 0.001 -0.023 0.234 54 S C 1.020 175.621 174.600 0.002 0.000 1.049 54 S CA 2.096 60.297 58.200 0.001 0.000 1.039 54 S CB 0.302 63.501 63.200 -0.002 0.000 0.856 54 S HN 0.018 8.225 8.310 0.003 0.104 0.465 55 G N -1.426 107.376 108.800 0.003 0.000 2.901 55 G HA2 -0.140 3.821 3.960 0.002 0.000 0.194 55 G HA3 -0.140 3.823 3.960 0.004 0.000 0.194 55 G C -0.866 174.037 174.900 0.004 0.000 1.020 55 G CA -0.554 44.548 45.100 0.003 0.000 0.787 55 G HN -0.537 7.737 8.290 0.004 0.018 0.477 56 G N 1.080 109.882 108.800 0.002 0.000 2.659 56 G HA2 0.203 4.163 3.960 0.001 0.000 0.291 56 G HA3 0.203 4.166 3.960 0.005 0.000 0.291 56 G C -2.081 172.818 174.900 -0.002 0.000 1.379 56 G CA 0.708 45.809 45.100 0.002 0.000 1.254 56 G HN -0.651 7.640 8.290 0.001 0.000 0.590 57 S N 0.337 116.037 115.700 -0.000 0.000 2.448 57 S HA 0.176 4.765 4.470 -0.016 -0.129 0.320 57 S C -0.854 173.738 174.600 -0.014 0.000 1.071 57 S CA -0.686 57.508 58.200 -0.010 0.000 1.113 57 S CB 0.564 63.760 63.200 -0.007 0.000 0.972 57 S HN -0.190 8.124 8.310 0.006 0.000 0.465 58 S N 2.964 118.651 115.700 -0.021 0.000 2.692 58 S HA 0.055 4.514 4.470 -0.018 0.000 0.269 58 S C -0.125 174.457 174.600 -0.031 0.000 1.080 58 S CA -0.185 58.003 58.200 -0.021 0.000 1.058 58 S CB 0.956 64.149 63.200 -0.012 0.000 0.982 58 S HN 0.487 8.928 8.310 -0.023 -0.145 0.534 59 S N 2.628 118.308 115.700 -0.034 0.000 2.457 59 S HA 0.086 4.535 4.470 -0.035 0.000 0.289 59 S C -1.036 173.531 174.600 -0.054 0.000 1.163 59 S CA 0.442 58.620 58.200 -0.037 0.000 1.078 59 S CB 0.590 63.773 63.200 -0.028 0.000 0.987 59 S HN -0.401 8.000 8.310 -0.030 -0.109 0.482 60 R N 2.324 122.786 120.500 -0.063 0.000 3.961 60 R HA -0.432 3.862 4.340 -0.077 0.000 0.457 60 R C 0.741 176.958 176.300 -0.140 0.000 0.854 60 R CA 1.869 57.919 56.100 -0.084 0.000 1.601 60 R CB -1.756 28.503 30.300 -0.069 0.000 2.259 60 R HN 0.710 8.948 8.270 -0.053 0.000 0.486 61 A N -1.444 121.292 122.820 -0.141 0.000 2.148 61 A HA -0.251 4.207 4.320 -0.239 -0.281 0.222 61 A C 0.212 177.566 177.584 -0.383 0.000 1.161 61 A CA 2.250 54.155 52.037 -0.219 0.000 0.662 61 A CB -0.768 18.157 19.000 -0.124 0.000 0.799 61 A HN -0.097 7.838 8.150 -0.098 0.156 0.466 62 S N -5.056 110.492 115.700 -0.253 0.000 2.595 62 S HA -0.175 4.171 4.470 -0.206 0.000 0.235 62 S C -0.523 173.888 174.600 -0.315 0.000 0.974 62 S CA 0.399 58.462 58.200 -0.228 0.000 0.942 62 S CB -0.201 62.944 63.200 -0.092 0.000 0.766 62 S HN 0.074 8.216 8.310 -0.166 0.068 0.536 63 S N 1.656 117.111 115.700 -0.409 0.000 2.478 63 S HA 0.185 4.551 4.470 -0.172 0.000 0.312 63 S C -1.196 173.146 174.600 -0.430 0.000 1.094 63 S CA -0.901 57.121 58.200 -0.296 0.000 1.081 63 S CB 1.288 64.401 63.200 -0.144 0.000 1.007 63 S HN -0.439 7.432 8.310 -0.397 0.201 0.475 64 Y N 5.807 126.104 120.300 -0.004 0.000 2.334 64 Y HA 0.147 4.694 4.550 -0.004 0.000 0.336 64 Y C 0.020 175.917 175.900 -0.006 0.000 0.960 64 Y CA 0.076 58.173 58.100 -0.004 0.000 1.164 64 Y CB 0.949 39.407 38.460 -0.004 0.000 1.155 64 Y HN 0.361 8.687 8.280 0.076 0.000 0.478 65 T N 2.355 116.976 114.554 0.112 0.000 3.467 65 T HA 0.021 4.411 4.350 0.067 0.000 0.258 65 T C 0.658 175.389 174.700 0.051 0.000 0.999 65 T CA -0.200 61.937 62.100 0.063 0.000 1.148 65 T CB 0.653 69.536 68.868 0.025 0.000 1.186 65 T HN 0.115 8.413 8.240 0.097 0.000 0.401 66 L N 0.757 122.006 121.223 0.042 0.000 1.978 66 L HA -0.306 4.045 4.340 0.019 0.000 0.218 66 L C 1.042 177.935 176.870 0.038 0.000 1.075 66 L CA 2.721 57.580 54.840 0.032 0.000 0.767 66 L CB -0.429 41.647 42.059 0.028 0.000 0.890 66 L HN 0.214 8.466 8.230 0.037 0.000 0.434 67 E N 0.000 120.236 120.200 0.060 0.000 2.725 67 E HA 0.000 4.367 4.350 0.029 0.000 0.291 67 E CA 0.000 56.429 56.400 0.048 0.000 0.976 67 E CB 0.000 29.730 29.700 0.050 0.000 0.812 67 E HN 0.000 8.410 8.360 0.083 0.000 0.440