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 1ugv_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTPF RKAKALYACK AEHDSELSFT AGTVFDNVHP SQEPGWLEGT DATA SEQUENCE LNGKTGLIPE NYVEFLSGPS SG 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 0.000 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 1 G C 0.000 174.899 174.900 -0.002 0.000 0.000 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.000 2 S N 2.190 117.891 115.700 0.001 0.000 2.528 2 S HA 0.080 4.550 4.470 -0.001 0.000 0.277 2 S C 0.041 174.638 174.600 -0.005 0.000 1.297 2 S CA 0.152 58.352 58.200 0.000 0.000 1.052 2 S CB 0.864 64.068 63.200 0.006 0.000 0.917 2 S HN -0.055 8.257 8.310 0.003 0.000 0.492 3 S N 1.406 117.100 115.700 -0.011 0.000 3.530 3 S HA -0.185 4.272 4.470 -0.021 0.000 0.618 3 S C -0.195 174.396 174.600 -0.015 0.000 0.591 3 S CA 0.740 58.931 58.200 -0.015 0.000 1.420 3 S CB 0.183 63.378 63.200 -0.008 0.000 0.954 3 S HN 0.247 8.548 8.310 -0.015 0.000 0.956 4 G N 0.708 109.495 108.800 -0.021 0.000 2.844 4 G HA2 0.136 4.088 3.960 -0.014 0.000 0.204 4 G HA3 0.136 4.084 3.960 -0.020 0.000 0.204 4 G C -0.756 174.131 174.900 -0.021 0.000 1.815 4 G CA -0.446 44.643 45.100 -0.019 0.000 0.739 4 G HN -0.167 8.106 8.290 -0.028 0.000 0.807 5 S N 1.195 116.881 115.700 -0.025 0.000 2.603 5 S HA 0.242 4.700 4.470 -0.020 0.000 0.268 5 S C -0.093 174.489 174.600 -0.030 0.000 1.317 5 S CA -0.685 57.501 58.200 -0.024 0.000 1.012 5 S CB 1.223 64.408 63.200 -0.024 0.000 0.926 5 S HN -0.014 8.280 8.310 -0.027 0.000 0.539 6 S N 1.281 116.965 115.700 -0.026 0.000 2.563 6 S HA -0.094 4.360 4.470 -0.026 0.000 0.284 6 S C -0.058 174.520 174.600 -0.036 0.000 1.331 6 S CA 0.558 58.742 58.200 -0.027 0.000 1.047 6 S CB 0.543 63.730 63.200 -0.021 0.000 0.859 6 S HN 0.055 8.352 8.310 -0.021 0.000 0.514 7 G N 0.743 109.518 108.800 -0.041 0.000 2.322 7 G HA2 0.313 4.245 3.960 -0.046 0.000 0.295 7 G HA3 0.313 4.230 3.960 -0.071 0.000 0.295 7 G C -2.215 172.650 174.900 -0.059 0.000 1.369 7 G CA -0.784 44.283 45.100 -0.055 0.000 0.821 7 G HN 0.511 8.780 8.290 -0.036 0.000 0.536 8 T N 0.232 114.744 114.554 -0.071 0.000 2.885 8 T HA 0.367 4.691 4.350 -0.043 0.000 0.285 8 T C -1.968 172.655 174.700 -0.128 0.000 1.019 8 T CA -3.191 58.873 62.100 -0.059 0.000 1.010 8 T CB 0.993 69.851 68.868 -0.017 0.000 1.022 8 T HN -0.358 7.836 8.240 -0.078 0.000 0.466 9 P HA 0.152 4.315 4.420 -0.429 0.000 0.252 9 P C -1.157 176.179 177.300 0.060 0.000 1.727 9 P CA -0.561 62.455 63.100 -0.139 0.000 1.134 9 P CB -1.448 30.283 31.700 0.052 0.000 1.876 10 F N -1.310 118.666 119.950 0.044 0.000 2.151 10 F HA -0.528 4.038 4.527 0.065 0.000 0.311 10 F C -0.978 174.869 175.800 0.078 0.000 0.131 10 F CA 1.739 59.777 58.000 0.064 0.000 0.892 10 F CB -1.185 37.855 39.000 0.066 0.000 4.037 10 F HN -0.238 7.684 8.300 -0.599 0.019 0.198 11 R N -0.105 120.590 120.500 0.326 0.000 2.873 11 R HA 0.238 4.702 4.340 0.206 0.000 0.264 11 R C -1.541 174.889 176.300 0.216 0.000 1.026 11 R CA -0.912 55.340 56.100 0.254 0.000 1.002 11 R CB 3.967 34.448 30.300 0.301 0.000 1.174 11 R HN 0.293 8.791 8.270 0.380 0.000 0.488 12 K N -0.804 119.700 120.400 0.172 0.000 2.435 12 K HA 0.492 4.935 4.320 0.079 -0.076 0.251 12 K C -1.931 174.677 176.600 0.014 0.000 0.954 12 K CA -0.866 55.475 56.287 0.089 0.000 0.820 12 K CB 4.628 37.170 32.500 0.069 0.000 1.292 12 K HN 0.492 8.857 8.250 0.191 0.000 0.436 13 A N -0.347 122.437 122.820 -0.059 0.000 2.469 13 A HA 0.378 4.591 4.320 -0.180 0.000 0.299 13 A C -2.837 174.767 177.584 0.034 0.000 1.098 13 A CA -1.670 50.258 52.037 -0.182 0.000 0.737 13 A CB 3.679 22.300 19.000 -0.632 0.000 1.312 13 A HN 0.231 8.403 8.150 0.037 0.000 0.414 14 K N 1.591 121.977 120.400 -0.023 0.000 2.292 14 K HA 0.839 5.344 4.320 -0.081 -0.233 0.257 14 K C -0.910 175.696 176.600 0.010 0.000 0.940 14 K CA -2.314 53.954 56.287 -0.032 0.000 0.811 14 K CB 3.322 35.783 32.500 -0.065 0.000 1.120 14 K HN -0.183 7.900 8.250 -0.076 0.122 0.428 15 A N 6.742 129.580 122.820 0.029 0.000 2.492 15 A HA 0.153 4.785 4.320 0.192 -0.197 0.254 15 A C 0.115 177.685 177.584 -0.024 0.000 1.091 15 A CA 0.041 52.153 52.037 0.125 0.000 0.768 15 A CB 0.455 19.588 19.000 0.222 0.000 1.028 15 A HN 0.999 8.956 8.150 -0.128 0.116 0.498 16 L N 4.315 125.467 121.223 -0.119 0.000 2.044 16 L HA -0.139 3.958 4.340 -0.404 0.000 0.205 16 L C 0.276 176.680 176.870 -0.777 0.000 1.075 16 L CA 2.134 56.676 54.840 -0.497 0.000 0.747 16 L CB 0.533 42.249 42.059 -0.572 0.000 0.903 16 L HN 0.376 8.445 8.230 -0.005 0.158 0.435 17 Y N -5.427 114.615 120.300 -0.430 0.000 2.536 17 Y HA 0.066 4.477 4.550 -0.233 0.000 0.347 17 Y C -1.569 174.200 175.900 -0.218 0.000 1.000 17 Y CA -2.189 55.617 58.100 -0.489 0.000 1.051 17 Y CB 2.091 39.968 38.460 -0.972 0.000 1.259 17 Y HN -0.953 7.078 8.280 -0.415 0.000 0.468 18 A N 0.797 123.705 122.820 0.147 0.000 2.450 18 A HA -0.087 4.483 4.320 0.235 -0.109 0.255 18 A C -1.091 176.684 177.584 0.318 0.000 1.096 18 A CA 0.055 52.214 52.037 0.203 0.000 0.778 18 A CB 0.219 19.290 19.000 0.119 0.000 1.031 18 A HN 0.425 8.650 8.150 0.123 0.000 0.494 19 C N 3.506 122.863 119.300 0.095 0.000 2.455 19 C HA 0.232 4.777 4.460 0.141 0.000 0.320 19 C C -0.896 173.977 174.990 -0.194 0.000 1.226 19 C CA -1.132 57.865 59.018 -0.035 0.000 1.569 19 C CB 3.338 30.925 27.740 -0.254 0.000 2.200 19 C HN -0.046 8.065 8.230 -0.198 0.000 0.491 20 K N 7.568 127.907 120.400 -0.101 0.000 2.805 20 K HA 0.112 4.377 4.320 -0.093 0.000 0.227 20 K C -1.226 175.328 176.600 -0.076 0.000 1.207 20 K CA -1.815 54.425 56.287 -0.079 0.000 1.153 20 K CB -0.752 31.730 32.500 -0.031 0.000 1.688 20 K HN 0.326 8.537 8.250 -0.065 0.000 0.467 21 A N 4.298 127.053 122.820 -0.108 0.000 2.603 21 A HA -0.239 4.052 4.320 -0.047 0.000 0.235 21 A C -0.366 177.204 177.584 -0.023 0.000 1.035 21 A CA 1.696 53.699 52.037 -0.057 0.000 0.755 21 A CB 0.262 19.235 19.000 -0.046 0.000 0.954 21 A HN 0.034 8.031 8.150 -0.182 0.045 0.511 22 E N 3.680 123.881 120.200 0.002 0.000 2.465 22 E HA -0.043 4.311 4.350 0.006 0.000 0.209 22 E C 0.172 176.812 176.600 0.067 0.000 0.951 22 E CA -0.081 56.330 56.400 0.018 0.000 0.997 22 E CB 1.433 31.138 29.700 0.007 0.000 1.025 22 E HN 0.463 8.828 8.360 0.009 0.000 0.500 23 H N 2.593 121.625 119.070 -0.062 0.000 2.482 23 H HA 0.180 4.701 4.556 -0.059 0.000 0.344 23 H C -0.729 174.565 175.328 -0.058 0.000 1.151 23 H CA 0.485 56.491 56.048 -0.070 0.000 1.300 23 H CB 1.739 31.436 29.762 -0.107 0.000 1.494 23 H HN -0.776 7.713 8.280 0.103 -0.147 0.542 24 D N 2.562 122.683 120.400 -0.466 0.000 2.078 24 D HA -0.215 4.312 4.640 -0.189 0.000 0.193 24 D C 1.520 177.553 176.300 -0.444 0.000 0.990 24 D CA 3.078 56.847 54.000 -0.385 0.000 0.827 24 D CB 0.409 41.019 40.800 -0.317 0.000 0.975 24 D HN 0.226 8.361 8.370 -0.392 0.000 0.451 25 S N -1.982 113.242 115.700 -0.793 0.000 2.380 25 S HA -0.300 4.000 4.470 -0.283 0.000 0.229 25 S C 0.624 175.083 174.600 -0.235 0.000 1.043 25 S CA 2.162 60.107 58.200 -0.424 0.000 1.038 25 S CB -0.195 62.792 63.200 -0.355 0.000 0.872 25 S HN -0.053 7.313 8.310 -1.574 0.000 0.456 26 E N -0.797 119.272 120.200 -0.219 0.000 2.409 26 E HA 0.002 4.504 4.350 -0.064 -0.191 0.257 26 E C -0.904 175.694 176.600 -0.004 0.000 1.150 26 E CA 0.917 57.272 56.400 -0.076 0.000 0.942 26 E CB 0.827 30.500 29.700 -0.043 0.000 0.979 26 E HN -0.204 7.895 8.360 -0.305 0.078 0.447 27 L N -1.749 119.541 121.223 0.111 0.000 2.354 27 L HA 0.371 4.781 4.340 0.118 0.000 0.269 27 L C -1.144 175.818 176.870 0.153 0.000 1.005 27 L CA -1.332 53.629 54.840 0.201 0.000 0.819 27 L CB 2.610 44.877 42.059 0.346 0.000 1.311 27 L HN -0.469 7.862 8.230 0.168 0.000 0.423 28 S N 0.124 115.894 115.700 0.116 0.000 2.472 28 S HA 0.223 4.567 4.470 -0.366 -0.094 0.303 28 S C -1.275 173.380 174.600 0.091 0.000 1.099 28 S CA -1.268 56.882 58.200 -0.083 0.000 1.077 28 S CB 1.363 64.535 63.200 -0.047 0.000 1.031 28 S HN -0.386 8.015 8.310 0.152 0.000 0.487 29 F N -0.955 119.081 119.950 0.143 0.000 2.831 29 F HA 0.454 4.997 4.527 0.027 0.000 0.318 29 F C -2.379 173.470 175.800 0.081 0.000 1.174 29 F CA -1.272 56.776 58.000 0.079 0.000 0.918 29 F CB 1.535 40.572 39.000 0.061 0.000 1.364 29 F HN -0.020 7.820 8.300 -0.766 0.000 0.475 30 T N -2.101 112.627 114.554 0.290 0.000 2.855 30 T HA 0.339 4.786 4.350 0.162 0.000 0.281 30 T C -0.335 174.473 174.700 0.180 0.000 1.007 30 T CA -2.508 59.699 62.100 0.178 0.000 1.009 30 T CB 2.587 71.502 68.868 0.078 0.000 0.983 30 T HN -0.118 8.263 8.240 0.235 0.000 0.455 31 A N 4.439 127.334 122.820 0.126 0.000 2.603 31 A HA -0.538 3.951 4.320 0.063 -0.131 0.235 31 A C 1.256 178.827 177.584 -0.021 0.000 1.035 31 A CA 1.711 53.767 52.037 0.032 0.000 0.755 31 A CB -0.424 18.546 19.000 -0.051 0.000 0.954 31 A HN 0.622 8.839 8.150 0.110 0.000 0.511 32 G N 4.372 113.134 108.800 -0.063 0.000 2.217 32 G HA2 -0.420 3.482 3.960 -0.097 0.000 0.246 32 G HA3 -0.420 3.494 3.960 -0.076 0.000 0.246 32 G C -0.089 174.730 174.900 -0.135 0.000 0.990 32 G CA -0.063 44.983 45.100 -0.090 0.000 0.627 32 G HN 1.201 9.320 8.290 -0.069 0.130 0.522 33 T N 3.901 118.352 114.554 -0.172 0.000 2.867 33 T HA -0.183 4.005 4.350 -0.270 0.000 0.297 33 T C -0.620 173.729 174.700 -0.586 0.000 0.989 33 T CA 2.118 64.002 62.100 -0.360 0.000 1.159 33 T CB 0.629 69.275 68.868 -0.370 0.000 0.928 33 T HN 0.018 8.032 8.240 -0.085 0.175 0.538 34 V N 6.827 126.464 119.914 -0.462 0.000 2.407 34 V HA 0.367 4.544 4.120 -0.286 -0.228 0.278 34 V C -0.395 175.420 176.094 -0.464 0.000 1.037 34 V CA -0.409 61.676 62.300 -0.358 0.000 0.900 34 V CB 1.250 32.973 31.823 -0.167 0.000 0.983 34 V HN 0.159 8.144 8.190 -0.342 0.000 0.459 35 F N 7.684 127.519 119.950 -0.193 0.000 2.403 35 F HA 0.082 4.518 4.527 -0.152 0.000 0.326 35 F C -0.555 175.176 175.800 -0.115 0.000 1.081 35 F CA -0.424 57.471 58.000 -0.176 0.000 1.041 35 F CB 1.815 40.666 39.000 -0.249 0.000 1.234 35 F HN 0.943 9.170 8.300 0.071 0.116 0.503 36 D N 0.282 120.737 120.400 0.092 0.000 2.163 36 D HA 0.196 4.859 4.640 0.037 0.000 0.248 36 D C -0.615 175.691 176.300 0.011 0.000 1.035 36 D CA -0.628 53.389 54.000 0.029 0.000 0.872 36 D CB 3.299 44.088 40.800 -0.018 0.000 1.183 36 D HN -0.150 8.288 8.370 0.113 0.000 0.445 37 N N 1.138 119.841 118.700 0.006 0.000 2.607 37 N HA -0.414 4.497 4.740 0.146 -0.082 0.285 37 N C -1.467 174.088 175.510 0.075 0.000 1.151 37 N CA 1.276 54.332 53.050 0.009 0.000 0.749 37 N CB -0.791 37.533 38.487 -0.272 0.000 0.923 37 N HN 0.492 8.898 8.380 0.044 0.000 0.552 38 V N 2.131 122.117 119.914 0.121 0.000 2.439 38 V HA -0.097 4.000 4.120 -0.039 0.000 0.282 38 V C -1.553 174.692 176.094 0.252 0.000 1.039 38 V CA -0.129 62.205 62.300 0.057 0.000 0.913 38 V CB 0.962 32.709 31.823 -0.126 0.000 0.983 38 V HN -0.097 8.073 8.190 0.164 0.119 0.460 39 H N 5.501 124.652 119.070 0.133 0.000 2.990 39 H HA 0.485 5.189 4.556 0.246 0.000 0.343 39 H C -3.136 172.283 175.328 0.152 0.000 1.270 39 H CA -2.540 53.612 56.048 0.174 0.000 1.118 39 H CB 1.479 31.319 29.762 0.130 0.000 1.861 39 H HN -0.389 7.816 8.280 -0.125 0.000 0.544 40 P HA 0.056 4.557 4.420 0.135 0.000 0.275 40 P C -0.961 176.476 177.300 0.229 0.000 1.276 40 P CA -0.297 62.942 63.100 0.232 0.000 0.782 40 P CB -0.040 31.791 31.700 0.218 0.000 0.851 41 S N 3.723 119.440 115.700 0.029 0.000 2.598 41 S HA -0.242 4.266 4.470 0.064 0.000 0.256 41 S C 1.317 176.017 174.600 0.166 0.000 1.350 41 S CA 0.384 58.626 58.200 0.070 0.000 0.984 41 S CB 0.943 64.173 63.200 0.049 0.000 0.930 41 S HN 0.322 8.531 8.310 0.015 0.109 0.577 42 Q N 0.540 120.425 119.800 0.142 0.000 2.226 42 Q HA -0.140 4.275 4.340 0.124 0.000 0.204 42 Q C 0.150 176.216 176.000 0.110 0.000 0.975 42 Q CA 2.438 58.309 55.803 0.114 0.000 0.866 42 Q CB 0.154 28.940 28.738 0.079 0.000 0.915 42 Q HN 0.428 8.770 8.270 0.121 0.000 0.440 43 E N -0.919 119.356 120.200 0.125 0.000 2.373 43 E HA 0.223 4.648 4.350 0.125 0.000 0.263 43 E C -2.027 174.733 176.600 0.265 0.000 1.073 43 E CA -2.389 54.115 56.400 0.175 0.000 0.894 43 E CB -0.284 29.485 29.700 0.114 0.000 1.008 43 E HN -0.125 8.286 8.360 0.113 0.016 0.420 44 P HA -0.018 4.485 4.420 0.137 0.000 0.276 44 P C 0.174 177.564 177.300 0.151 0.000 1.243 44 P CA 0.042 63.248 63.100 0.177 0.000 0.768 44 P CB 0.310 32.084 31.700 0.124 0.000 0.856 45 G N 2.057 110.874 108.800 0.029 0.000 2.221 45 G HA2 -0.352 3.548 3.960 -0.100 0.000 0.265 45 G HA3 -0.352 3.463 3.960 -0.242 0.000 0.265 45 G C -1.411 173.257 174.900 -0.387 0.000 1.041 45 G CA 0.162 45.164 45.100 -0.164 0.000 0.807 45 G HN 0.445 8.768 8.290 0.055 0.000 0.502 46 W N -1.535 119.773 121.300 0.013 0.000 2.830 46 W HA 0.498 5.295 4.660 -0.018 -0.147 0.335 46 W C -1.330 175.161 176.519 -0.047 0.000 1.043 46 W CA -1.605 55.730 57.345 -0.016 0.000 1.239 46 W CB 2.217 31.668 29.460 -0.015 0.000 1.378 46 W HN -0.761 7.521 8.180 0.184 0.009 0.456 47 L N 2.195 123.494 121.223 0.127 0.000 2.343 47 L HA 0.435 4.923 4.340 -0.033 -0.168 0.275 47 L C -1.324 175.462 176.870 -0.140 0.000 1.056 47 L CA -0.836 53.977 54.840 -0.045 0.000 0.804 47 L CB 1.803 43.785 42.059 -0.129 0.000 1.203 47 L HN 1.314 9.505 8.230 0.125 0.114 0.440 48 E N 1.735 121.713 120.200 -0.370 0.000 2.183 48 E HA 0.732 5.169 4.350 -0.205 -0.210 0.250 48 E C -0.777 175.603 176.600 -0.368 0.000 0.901 48 E CA -1.599 54.565 56.400 -0.393 0.000 0.741 48 E CB 2.458 31.887 29.700 -0.451 0.000 1.182 48 E HN 0.889 8.788 8.360 -0.558 0.127 0.425 49 G N 3.455 112.131 108.800 -0.207 0.000 3.075 49 G HA2 0.688 4.846 3.960 -0.063 0.000 0.253 49 G HA3 0.688 4.572 3.960 -0.126 0.000 0.253 49 G C -1.848 173.041 174.900 -0.018 0.000 1.353 49 G CA -1.339 43.699 45.100 -0.104 0.000 1.051 49 G HN -0.317 7.853 8.290 -0.201 0.000 0.553 50 T N 2.068 116.640 114.554 0.029 0.000 2.892 50 T HA 0.369 4.859 4.350 0.039 -0.117 0.311 50 T C -1.403 173.349 174.700 0.086 0.000 1.033 50 T CA 0.089 62.212 62.100 0.038 0.000 0.991 50 T CB 1.300 70.158 68.868 -0.017 0.000 0.981 50 T HN 0.383 8.646 8.240 0.037 0.000 0.457 51 L N 7.750 129.051 121.223 0.130 0.000 2.270 51 L HA 0.178 4.559 4.340 0.067 0.000 0.286 51 L C -1.330 175.571 176.870 0.052 0.000 1.059 51 L CA -0.588 54.322 54.840 0.118 0.000 0.839 51 L CB 0.820 43.022 42.059 0.237 0.000 1.221 51 L HN 0.681 8.921 8.230 0.130 0.068 0.431 52 N N 6.374 125.080 118.700 0.010 0.000 2.610 52 N HA -0.153 4.580 4.740 -0.011 0.000 0.271 52 N C 0.473 175.987 175.510 0.007 0.000 1.146 52 N CA 0.977 54.028 53.050 0.001 0.000 0.711 52 N CB -0.564 37.926 38.487 0.005 0.000 0.883 52 N HN 0.284 8.660 8.380 -0.007 0.000 0.548 53 G N -2.326 106.473 108.800 -0.002 0.000 2.450 53 G HA2 -0.460 3.492 3.960 -0.013 0.000 0.302 53 G HA3 -0.460 3.496 3.960 -0.006 0.000 0.302 53 G C -1.706 173.195 174.900 0.002 0.000 0.957 53 G CA 0.747 45.844 45.100 -0.005 0.000 1.005 53 G HN 0.274 8.559 8.290 -0.008 0.000 0.514 54 K N -0.965 119.443 120.400 0.014 0.000 2.615 54 K HA 0.222 4.546 4.320 0.007 0.000 0.249 54 K C -1.847 174.770 176.600 0.029 0.000 0.977 54 K CA -1.035 55.263 56.287 0.019 0.000 0.833 54 K CB 2.342 34.859 32.500 0.028 0.000 1.208 54 K HN -0.492 7.763 8.250 0.020 0.007 0.443 55 T N 7.093 121.654 114.554 0.011 0.000 2.867 55 T HA 0.789 5.382 4.350 0.017 -0.233 0.282 55 T C -0.504 174.193 174.700 -0.004 0.000 1.000 55 T CA -0.266 61.839 62.100 0.007 0.000 1.042 55 T CB 2.022 70.892 68.868 0.003 0.000 0.973 55 T HN 0.226 8.467 8.240 0.002 0.000 0.465 56 G N 1.858 110.653 108.800 -0.008 0.000 2.634 56 G HA2 0.493 4.402 3.960 -0.055 0.000 0.309 56 G HA3 0.493 4.520 3.960 -0.017 -0.077 0.309 56 G C -3.069 171.810 174.900 -0.035 0.000 1.299 56 G CA 0.197 45.279 45.100 -0.029 0.000 0.798 56 G HN -0.223 8.061 8.290 -0.009 0.000 0.490 57 L N -0.737 120.460 121.223 -0.044 0.000 2.312 57 L HA 0.438 4.899 4.340 -0.001 -0.122 0.281 57 L C -1.214 175.741 176.870 0.143 0.000 1.070 57 L CA -0.315 54.517 54.840 -0.013 0.000 0.805 57 L CB 1.511 43.451 42.059 -0.198 0.000 1.174 57 L HN 0.539 8.574 8.230 -0.075 0.151 0.434 58 I N -0.097 120.624 120.570 0.252 0.000 2.647 58 I HA 0.453 4.872 4.170 0.415 0.000 0.295 58 I C -2.694 173.644 176.117 0.367 0.000 1.078 58 I CA -3.249 58.213 61.300 0.269 0.000 1.048 58 I CB 3.858 41.736 38.000 -0.205 0.000 1.239 58 I HN 1.140 9.381 8.210 0.220 0.101 0.421 59 P HA 0.312 4.164 4.420 -0.947 0.000 0.276 59 P C 0.089 177.298 177.300 -0.152 0.000 1.264 59 P CA -0.912 61.982 63.100 -0.343 0.000 0.769 59 P CB -0.176 31.307 31.700 -0.361 0.000 0.840 60 E N 5.193 125.241 120.200 -0.252 0.000 2.265 60 E HA -0.367 3.944 4.350 -0.065 0.000 0.196 60 E C 0.804 177.397 176.600 -0.010 0.000 0.996 60 E CA 2.814 59.159 56.400 -0.091 0.000 0.832 60 E CB -0.052 29.611 29.700 -0.062 0.000 0.756 60 E HN -0.130 7.960 8.360 -0.449 0.000 0.491 61 N N -2.652 116.024 118.700 -0.040 0.000 2.362 61 N HA 0.006 4.797 4.740 0.085 0.000 0.204 61 N C -0.565 175.155 175.510 0.351 0.000 1.166 61 N CA 1.260 54.362 53.050 0.088 0.000 0.831 61 N CB -0.173 38.315 38.487 0.001 0.000 1.008 61 N HN 0.214 8.445 8.380 -0.194 0.033 0.472 62 Y N -2.338 118.014 120.300 0.088 0.000 2.767 62 Y HA 0.141 4.959 4.550 0.446 0.000 0.254 62 Y C -1.770 174.248 175.900 0.196 0.000 1.133 62 Y CA -0.853 57.404 58.100 0.262 0.000 1.225 62 Y CB 1.622 40.254 38.460 0.286 0.000 1.312 62 Y HN -0.116 8.115 8.280 0.236 0.190 0.560 63 V N -6.219 113.780 119.914 0.142 0.000 3.126 63 V HA 0.729 5.034 4.120 0.029 -0.168 0.314 63 V C -1.681 174.400 176.094 -0.021 0.000 1.138 63 V CA -3.103 59.190 62.300 -0.012 0.000 1.034 63 V CB 4.081 35.769 31.823 -0.225 0.000 1.075 63 V HN -0.960 7.308 8.190 0.130 0.000 0.442 64 E N 0.736 120.897 120.200 -0.064 0.000 2.768 64 E HA 0.229 4.631 4.350 0.088 0.000 0.290 64 E C -0.595 176.020 176.600 0.026 0.000 1.100 64 E CA -1.012 55.396 56.400 0.013 0.000 0.768 64 E CB 1.933 31.632 29.700 -0.001 0.000 1.501 64 E HN 0.263 8.557 8.360 -0.102 0.004 0.384 65 F N 4.255 124.214 119.950 0.015 0.000 2.623 65 F HA -0.246 4.437 4.527 0.032 -0.137 0.381 65 F C 0.371 176.182 175.800 0.017 0.000 1.081 65 F CA 2.856 60.869 58.000 0.022 0.000 1.293 65 F CB 0.364 39.376 39.000 0.019 0.000 1.006 65 F HN 0.165 8.658 8.300 0.323 0.000 0.578 66 L N 5.139 126.467 121.223 0.174 0.000 2.295 66 L HA 0.241 4.634 4.340 0.088 0.000 0.285 66 L C -0.353 176.586 176.870 0.114 0.000 1.035 66 L CA -0.205 54.698 54.840 0.106 0.000 0.806 66 L CB 0.055 42.147 42.059 0.055 0.000 1.214 66 L HN -0.064 8.260 8.230 0.158 0.000 0.426 67 S N 4.426 120.174 115.700 0.080 0.000 3.472 67 S HA 0.016 4.527 4.470 0.069 0.000 0.247 67 S C 0.069 174.692 174.600 0.039 0.000 1.084 67 S CA 0.204 58.440 58.200 0.061 0.000 0.795 67 S CB 0.798 64.028 63.200 0.050 0.000 0.892 67 S HN 0.394 8.744 8.310 0.066 0.000 0.513 68 G N 3.427 112.246 108.800 0.031 0.000 2.476 68 G HA2 0.375 4.345 3.960 0.018 0.000 0.286 68 G HA3 0.375 4.345 3.960 0.017 0.000 0.286 68 G C -2.527 172.383 174.900 0.017 0.000 1.177 68 G CA -1.329 43.783 45.100 0.020 0.000 0.870 68 G HN -0.010 8.301 8.290 0.034 0.000 0.528 69 P HA 0.210 4.635 4.420 0.009 0.000 0.276 69 P C -1.338 175.964 177.300 0.004 0.000 1.243 69 P CA -0.152 62.952 63.100 0.008 0.000 0.768 69 P CB 1.005 32.708 31.700 0.006 0.000 0.856 70 S N 2.101 117.801 115.700 0.001 0.000 4.257 70 S HA 0.044 4.512 4.470 -0.004 0.000 0.208 70 S C -0.457 174.138 174.600 -0.009 0.000 1.152 70 S CA -0.107 58.091 58.200 -0.004 0.000 1.110 70 S CB 1.240 64.437 63.200 -0.004 0.000 1.434 70 S HN 0.380 8.691 8.310 0.001 0.000 0.509 71 S N 0.658 116.352 115.700 -0.011 0.000 3.722 71 S HA -0.149 4.309 4.470 -0.020 0.000 0.687 71 S C 0.123 174.709 174.600 -0.023 0.000 1.930 71 S CA 1.077 59.267 58.200 -0.017 0.000 2.028 71 S CB 0.182 63.373 63.200 -0.014 0.000 0.336 71 S HN 0.172 8.478 8.310 -0.007 0.000 1.368 72 G N 0.000 108.783 108.800 -0.029 0.000 5.446 72 G HA2 0.000 nan 3.960 nan 0.000 0.244 72 G HA3 0.000 3.943 3.960 -0.028 0.000 0.244 72 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 72 G HN 0.000 8.271 8.290 -0.031 0.000 0.925