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 2gat_1_A DATA FIRST_RESID 1 DATA SEQUENCE KRAGTVCSNC QTSTTTLWRR SPMGDPVCNA CGLYYKLHQV NRPLTMRKDG DATA SEQUENCE IQTRNRKVSS KGKKRR 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 K HA 0.000 4.264 4.320 -0.093 0.000 0.191 1 K C 0.000 176.471 176.600 -0.215 0.000 0.988 1 K CA 0.000 56.213 56.287 -0.123 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 2 R N 0.036 120.436 120.500 -0.167 0.000 2.280 2 R HA -0.033 4.006 4.340 -0.502 0.000 0.195 2 R C 0.204 176.408 176.300 -0.160 0.000 0.935 2 R CA 0.215 56.180 56.100 -0.226 0.000 1.033 2 R CB 0.482 30.780 30.300 -0.004 0.000 0.964 2 R HN 0.055 8.271 8.270 -0.090 0.000 0.489 3 A N 0.719 123.472 122.820 -0.112 0.000 2.496 3 A HA -0.095 4.196 4.320 -0.049 0.000 0.278 3 A C 0.261 177.782 177.584 -0.105 0.000 1.137 3 A CA 0.973 52.964 52.037 -0.078 0.000 0.805 3 A CB -1.460 17.507 19.000 -0.056 0.000 1.077 3 A HN -0.149 7.885 8.150 -0.104 0.054 0.513 4 G N 4.603 113.349 108.800 -0.091 0.000 2.199 4 G HA2 -0.319 3.606 3.960 -0.058 0.000 0.254 4 G HA3 -0.319 3.589 3.960 -0.088 0.000 0.254 4 G C -0.550 174.256 174.900 -0.157 0.000 0.982 4 G CA 0.098 45.142 45.100 -0.093 0.000 0.632 4 G HN 0.130 8.383 8.290 -0.061 0.000 0.529 5 T N 6.492 120.876 114.554 -0.283 0.000 2.784 5 T HA -0.122 3.981 4.350 -0.411 0.000 0.291 5 T C -0.864 173.598 174.700 -0.396 0.000 0.942 5 T CA 1.965 63.751 62.100 -0.524 0.000 1.161 5 T CB -0.088 68.132 68.868 -1.081 0.000 0.885 5 T HN -0.574 7.297 8.240 -0.275 0.204 0.534 6 V N 0.826 120.629 119.914 -0.185 0.000 2.680 6 V HA 0.380 4.646 4.120 0.243 0.000 0.309 6 V C -1.255 174.943 176.094 0.174 0.000 1.052 6 V CA -4.062 58.286 62.300 0.080 0.000 0.908 6 V CB 1.657 33.509 31.823 0.048 0.000 1.001 6 V HN -0.181 7.893 8.190 -0.192 0.000 0.431 7 C N 6.395 125.911 119.300 0.360 0.000 2.648 7 C HA -0.230 4.613 4.460 0.424 -0.129 0.406 7 C C 1.633 176.704 174.990 0.134 0.000 1.406 7 C CA 0.406 59.606 59.018 0.304 0.000 1.610 7 C CB -1.499 26.368 27.740 0.211 0.000 2.451 7 C HN 0.186 8.657 8.230 0.402 0.000 0.608 8 S N 10.887 126.641 115.700 0.090 0.000 2.368 8 S HA -0.356 4.130 4.470 0.028 0.000 0.225 8 S C 0.897 175.514 174.600 0.027 0.000 1.030 8 S CA 3.817 62.037 58.200 0.033 0.000 0.999 8 S CB 0.128 63.328 63.200 -0.000 0.000 0.844 8 S HN 1.279 9.529 8.310 0.109 0.125 0.459 9 N N -0.764 117.952 118.700 0.027 0.000 2.135 9 N HA -0.053 4.706 4.740 0.031 0.000 0.186 9 N C 0.328 175.866 175.510 0.046 0.000 1.027 9 N CA 1.547 54.617 53.050 0.034 0.000 0.849 9 N CB 0.599 39.110 38.487 0.041 0.000 1.002 9 N HN 0.309 8.703 8.380 0.033 0.006 0.425 10 C N -4.801 114.527 119.300 0.047 0.000 3.386 10 C HA 0.283 4.758 4.460 0.024 0.000 0.279 10 C C -0.548 174.466 174.990 0.041 0.000 1.508 10 C CA -1.500 57.536 59.018 0.030 0.000 1.801 10 C CB 1.336 29.080 27.740 0.007 0.000 2.798 10 C HN -0.708 7.557 8.230 0.058 0.000 0.605 11 Q N -3.220 116.619 119.800 0.065 0.000 2.264 11 Q HA -0.458 4.008 4.340 0.091 -0.072 0.207 11 Q C -0.411 175.647 176.000 0.097 0.000 0.702 11 Q CA 1.605 57.454 55.803 0.077 0.000 1.411 11 Q CB -1.949 26.817 28.738 0.047 0.000 1.717 11 Q HN 0.674 8.878 8.270 0.072 0.109 0.683 12 T N -0.633 113.972 114.554 0.085 0.000 2.932 12 T HA -0.091 4.291 4.350 0.055 0.000 0.312 12 T C 0.447 175.255 174.700 0.179 0.000 1.071 12 T CA 1.177 63.319 62.100 0.070 0.000 1.128 12 T CB 0.933 69.795 68.868 -0.010 0.000 0.984 12 T HN -0.961 7.243 8.240 0.065 0.075 0.549 13 S N 4.479 120.280 115.700 0.169 0.000 2.539 13 S HA 0.320 5.132 4.470 0.571 0.000 0.221 13 S C -0.135 174.617 174.600 0.252 0.000 0.987 13 S CA -0.426 57.962 58.200 0.313 0.000 0.929 13 S CB 0.914 64.231 63.200 0.194 0.000 0.832 13 S HN 0.501 8.871 8.310 0.099 0.000 0.492 14 T N 2.640 117.227 114.554 0.055 0.000 2.743 14 T HA 0.179 4.536 4.350 0.011 0.000 0.292 14 T C -0.694 173.865 174.700 -0.236 0.000 0.972 14 T CA -0.747 61.328 62.100 -0.042 0.000 0.967 14 T CB 1.117 69.966 68.868 -0.031 0.000 0.926 14 T HN -0.596 7.606 8.240 0.032 0.057 0.459 15 T N 2.284 116.607 114.554 -0.384 0.000 2.923 15 T HA 0.154 4.253 4.350 -0.418 0.000 0.311 15 T C 0.127 174.582 174.700 -0.408 0.000 1.183 15 T CA -1.823 59.928 62.100 -0.582 0.000 1.020 15 T CB 3.052 71.132 68.868 -1.314 0.000 1.165 15 T HN -0.286 7.793 8.240 -0.268 0.000 0.482 16 T N -1.809 112.571 114.554 -0.289 0.000 2.896 16 T HA -0.103 4.167 4.350 -0.134 0.000 0.263 16 T C 0.023 174.618 174.700 -0.176 0.000 1.050 16 T CA 1.368 63.364 62.100 -0.174 0.000 1.140 16 T CB 0.361 69.161 68.868 -0.112 0.000 0.877 16 T HN 0.250 8.323 8.240 -0.277 0.000 0.457 17 L N -0.082 121.001 121.223 -0.233 0.000 2.464 17 L HA 0.238 4.531 4.340 -0.078 0.000 0.266 17 L C -2.397 174.360 176.870 -0.189 0.000 0.965 17 L CA -0.430 54.327 54.840 -0.138 0.000 0.833 17 L CB 3.090 45.122 42.059 -0.046 0.000 1.296 17 L HN -0.688 7.372 8.230 -0.283 0.000 0.405 18 W N 3.904 125.207 121.300 0.005 0.000 2.287 18 W HA 0.053 4.714 4.660 0.003 0.000 0.313 18 W C -0.359 176.162 176.519 0.003 0.000 1.267 18 W CA 0.046 57.392 57.345 0.003 0.000 1.201 18 W CB 0.774 30.234 29.460 -0.001 0.000 1.196 18 W HN -0.009 8.285 8.180 0.191 0.000 0.536 19 R N 2.204 122.862 120.500 0.264 0.000 2.797 19 R HA 0.511 4.926 4.340 0.126 0.000 0.251 19 R C -1.256 175.131 176.300 0.146 0.000 1.107 19 R CA -2.460 53.731 56.100 0.153 0.000 1.084 19 R CB 1.878 32.235 30.300 0.095 0.000 1.205 19 R HN 0.633 9.079 8.270 0.294 0.000 0.515 20 R N -0.734 119.817 120.500 0.084 0.000 2.599 20 R HA 0.220 4.591 4.340 0.052 0.000 0.295 20 R C -0.579 175.735 176.300 0.023 0.000 0.963 20 R CA -1.065 55.064 56.100 0.049 0.000 0.883 20 R CB 1.967 32.287 30.300 0.034 0.000 1.171 20 R HN 0.312 8.626 8.270 0.072 0.000 0.450 21 S N 4.363 120.059 115.700 -0.007 0.000 2.646 21 S HA 0.441 4.894 4.470 -0.029 0.000 0.276 21 S C 0.187 174.772 174.600 -0.024 0.000 1.222 21 S CA -2.152 56.022 58.200 -0.044 0.000 1.014 21 S CB 0.880 64.002 63.200 -0.130 0.000 0.991 21 S HN -0.056 8.249 8.310 -0.008 0.000 0.533 22 P HA -0.137 4.290 4.420 0.012 0.000 0.222 22 P C -0.390 176.909 177.300 -0.002 0.000 1.142 22 P CA 2.236 65.341 63.100 0.007 0.000 0.788 22 P CB 0.032 31.751 31.700 0.031 0.000 0.767 23 M N -4.837 114.751 119.600 -0.020 0.000 2.509 23 M HA 0.071 4.547 4.480 -0.006 0.000 0.250 23 M C 0.230 176.518 176.300 -0.019 0.000 1.132 23 M CA 0.078 55.367 55.300 -0.017 0.000 1.080 23 M CB 0.789 33.372 32.600 -0.028 0.000 1.408 23 M HN -0.439 7.761 8.290 -0.042 0.065 0.484 24 G N -0.653 108.134 108.800 -0.021 0.000 2.130 24 G HA2 -0.280 3.672 3.960 -0.014 0.000 0.216 24 G HA3 -0.280 3.670 3.960 -0.017 0.000 0.216 24 G C -1.459 173.426 174.900 -0.026 0.000 0.999 24 G CA -0.051 45.038 45.100 -0.019 0.000 0.686 24 G HN 0.062 8.145 8.290 -0.024 0.192 0.515 25 D N 0.378 120.757 120.400 -0.034 0.000 2.359 25 D HA 0.257 4.877 4.640 -0.033 0.000 0.230 25 D C -1.875 174.416 176.300 -0.016 0.000 1.118 25 D CA -2.153 51.825 54.000 -0.035 0.000 0.844 25 D CB 0.852 41.619 40.800 -0.054 0.000 1.059 25 D HN -0.132 8.213 8.370 -0.043 0.000 0.493 26 P HA -0.061 4.525 4.420 0.060 -0.131 0.262 26 P C -1.167 176.218 177.300 0.140 0.000 1.182 26 P CA 0.228 63.351 63.100 0.040 0.000 0.761 26 P CB 0.146 31.799 31.700 -0.079 0.000 0.795 27 V N -2.728 117.325 119.914 0.233 0.000 3.078 27 V HA 0.599 4.857 4.120 0.229 0.000 0.311 27 V C -0.885 175.356 176.094 0.246 0.000 1.138 27 V CA -3.578 58.850 62.300 0.214 0.000 1.007 27 V CB 3.461 35.326 31.823 0.069 0.000 1.045 27 V HN 0.012 8.350 8.190 0.248 0.000 0.432 28 C N -0.686 118.649 119.300 0.057 0.000 2.520 28 C HA 0.314 4.480 4.460 -0.490 0.000 0.376 28 C C 1.172 176.088 174.990 -0.123 0.000 1.268 28 C CA -1.495 57.385 59.018 -0.230 0.000 2.414 28 C CB 2.023 29.576 27.740 -0.312 0.000 2.521 28 C HN 0.229 8.499 8.230 0.067 0.000 0.618 29 N N 2.981 121.568 118.700 -0.188 0.000 2.132 29 N HA -0.496 4.221 4.740 -0.039 0.000 0.191 29 N C 1.519 177.014 175.510 -0.026 0.000 1.015 29 N CA 4.026 57.026 53.050 -0.084 0.000 0.864 29 N CB -0.147 38.273 38.487 -0.112 0.000 1.006 29 N HN 0.209 8.386 8.380 -0.339 0.000 0.430 30 A N -0.737 122.059 122.820 -0.040 0.000 1.855 30 A HA -0.176 4.165 4.320 0.035 0.000 0.215 30 A C 2.145 179.782 177.584 0.088 0.000 1.191 30 A CA 2.884 54.931 52.037 0.016 0.000 0.613 30 A CB -0.600 18.387 19.000 -0.023 0.000 0.829 30 A HN -0.166 7.912 8.150 -0.094 0.016 0.442 31 C N -0.834 118.509 119.300 0.073 0.000 2.413 31 C HA -0.435 4.153 4.460 0.214 0.000 0.276 31 C C 2.722 177.847 174.990 0.226 0.000 1.248 31 C CA 4.981 64.097 59.018 0.163 0.000 1.742 31 C CB -1.749 26.056 27.740 0.107 0.000 2.017 31 C HN -0.560 7.680 8.230 0.016 0.000 0.481 32 G N -0.619 108.263 108.800 0.138 0.000 2.446 32 G HA2 -0.375 3.664 3.960 0.132 0.000 0.217 32 G HA3 -0.375 3.641 3.960 0.093 0.000 0.217 32 G C 0.982 175.985 174.900 0.172 0.000 1.168 32 G CA 2.270 47.451 45.100 0.135 0.000 0.771 32 G HN 0.005 8.342 8.290 0.087 0.005 0.551 33 L N 1.474 122.785 121.223 0.147 0.000 2.044 33 L HA -0.322 4.078 4.340 0.099 0.000 0.205 33 L C 1.604 178.582 176.870 0.180 0.000 1.075 33 L CA 2.936 57.855 54.840 0.132 0.000 0.747 33 L CB -0.190 41.930 42.059 0.102 0.000 0.903 33 L HN -0.785 7.519 8.230 0.123 0.000 0.435 34 Y N 0.064 120.438 120.300 0.123 0.000 2.128 34 Y HA -0.530 4.134 4.550 0.191 0.000 0.284 34 Y C 1.581 177.595 175.900 0.190 0.000 1.154 34 Y CA 3.992 62.186 58.100 0.157 0.000 1.149 34 Y CB 0.194 38.715 38.460 0.101 0.000 0.976 34 Y HN 0.153 8.629 8.280 0.326 0.000 0.505 35 Y N 0.454 120.909 120.300 0.257 0.000 2.145 35 Y HA -0.454 4.207 4.550 0.184 0.000 0.286 35 Y C 2.063 177.976 175.900 0.021 0.000 1.145 35 Y CA 3.871 62.062 58.100 0.152 0.000 1.148 35 Y CB 0.265 38.820 38.460 0.158 0.000 0.981 35 Y HN 0.751 9.237 8.280 0.548 0.123 0.507 36 K N -0.541 119.995 120.400 0.227 0.000 2.057 36 K HA -0.373 4.038 4.320 0.152 0.000 0.207 36 K C 1.843 178.402 176.600 -0.069 0.000 1.049 36 K CA 3.373 59.720 56.287 0.099 0.000 0.931 36 K CB -0.250 32.303 32.500 0.090 0.000 0.714 36 K HN -0.170 8.141 8.250 0.279 0.107 0.440 37 L N -2.258 118.887 121.223 -0.131 0.000 2.109 37 L HA -0.236 3.947 4.340 -0.262 0.000 0.207 37 L C 2.119 178.632 176.870 -0.596 0.000 1.086 37 L CA 2.612 57.261 54.840 -0.318 0.000 0.760 37 L CB 0.354 42.248 42.059 -0.276 0.000 0.910 37 L HN -0.103 8.092 8.230 -0.057 0.000 0.437 38 H N -4.349 114.451 119.070 -0.450 0.000 2.874 38 H HA 0.119 4.481 4.556 -0.322 0.000 0.264 38 H C -0.507 174.557 175.328 -0.440 0.000 1.007 38 H CA -0.120 55.654 56.048 -0.458 0.000 1.207 38 H CB 1.143 30.493 29.762 -0.687 0.000 1.487 38 H HN 0.024 8.084 8.280 -0.367 0.000 0.505 39 Q N -0.589 118.915 119.800 -0.493 0.000 2.434 39 Q HA -0.417 3.033 4.340 -1.592 -0.065 0.299 39 Q C -2.003 173.533 176.000 -0.773 0.000 1.286 39 Q CA 1.005 56.314 55.803 -0.822 0.000 0.872 39 Q CB -1.922 26.620 28.738 -0.326 0.000 1.193 39 Q HN 0.485 8.348 8.270 -0.442 0.142 0.466 40 V N -8.612 110.899 119.914 -0.671 0.000 3.049 40 V HA 0.334 4.354 4.120 -0.166 0.000 0.309 40 V C -1.979 174.143 176.094 0.047 0.000 1.148 40 V CA -3.480 58.696 62.300 -0.207 0.000 0.990 40 V CB 4.141 35.941 31.823 -0.037 0.000 1.039 40 V HN -0.691 7.090 8.190 -0.669 0.008 0.430 41 N N 2.746 121.546 118.700 0.166 0.000 2.529 41 N HA 0.188 5.129 4.740 0.334 0.000 0.278 41 N C -1.162 174.425 175.510 0.128 0.000 1.146 41 N CA -0.442 52.743 53.050 0.226 0.000 0.980 41 N CB 0.059 38.658 38.487 0.186 0.000 1.124 41 N HN 0.133 8.587 8.380 0.123 0.000 0.458 42 R N 1.754 122.288 120.500 0.056 0.000 2.803 42 R HA 0.348 4.679 4.340 -0.015 0.000 0.276 42 R C -2.385 173.876 176.300 -0.065 0.000 0.978 42 R CA -2.650 53.415 56.100 -0.058 0.000 0.939 42 R CB -0.450 29.672 30.300 -0.298 0.000 1.179 42 R HN 0.041 8.351 8.270 0.066 0.000 0.472 43 P HA -0.014 4.391 4.420 -0.026 0.000 0.268 43 P C -0.128 177.133 177.300 -0.065 0.000 1.208 43 P CA -0.665 62.407 63.100 -0.046 0.000 0.777 43 P CB 0.779 32.456 31.700 -0.039 0.000 0.875 44 L N -0.071 121.126 121.223 -0.044 0.000 2.693 44 L HA -0.052 4.254 4.340 -0.057 0.000 0.242 44 L C 1.008 177.849 176.870 -0.048 0.000 1.157 44 L CA 0.853 55.666 54.840 -0.045 0.000 0.929 44 L CB -1.431 40.614 42.059 -0.025 0.000 1.103 44 L HN 0.245 8.458 8.230 -0.029 0.000 0.430 45 T N -2.858 111.663 114.554 -0.054 0.000 3.051 45 T HA -0.189 4.139 4.350 -0.036 0.000 0.269 45 T C 0.711 175.378 174.700 -0.055 0.000 1.127 45 T CA 2.574 64.645 62.100 -0.047 0.000 1.107 45 T CB -0.453 68.389 68.868 -0.044 0.000 0.898 45 T HN 0.197 8.286 8.240 -0.059 0.116 0.517 46 M N 0.112 119.667 119.600 -0.074 0.000 2.502 46 M HA -0.019 4.422 4.480 -0.065 0.000 0.243 46 M C -0.407 175.855 176.300 -0.064 0.000 1.130 46 M CA 0.258 55.512 55.300 -0.078 0.000 1.055 46 M CB 0.584 33.113 32.600 -0.119 0.000 1.457 46 M HN -0.430 7.746 8.290 -0.087 0.061 0.488 47 R N 0.175 120.641 120.500 -0.056 0.000 2.490 47 R HA -0.041 4.269 4.340 -0.051 0.000 0.278 47 R C -0.640 175.640 176.300 -0.034 0.000 1.069 47 R CA 0.389 56.462 56.100 -0.045 0.000 1.080 47 R CB 0.757 31.034 30.300 -0.038 0.000 1.030 47 R HN -0.628 7.435 8.270 -0.056 0.173 0.491 48 K N 1.706 122.087 120.400 -0.033 0.000 2.443 48 K HA 0.247 4.554 4.320 -0.021 0.000 0.251 48 K C -0.484 176.104 176.600 -0.021 0.000 0.972 48 K CA -1.013 55.259 56.287 -0.025 0.000 0.833 48 K CB 1.915 34.400 32.500 -0.026 0.000 1.317 48 K HN 0.203 8.430 8.250 -0.038 0.000 0.441 49 D N 1.228 121.619 120.400 -0.014 0.000 2.119 49 D HA -0.174 4.463 4.640 -0.005 0.000 0.199 49 D C 1.400 177.692 176.300 -0.012 0.000 0.987 49 D CA 2.170 56.165 54.000 -0.009 0.000 0.858 49 D CB 0.218 41.015 40.800 -0.005 0.000 1.008 49 D HN 0.220 8.582 8.370 -0.013 0.000 0.450 50 G N -1.765 107.028 108.800 -0.013 0.000 2.570 50 G HA2 0.063 4.015 3.960 -0.013 0.000 0.276 50 G HA3 0.063 4.015 3.960 -0.013 0.000 0.276 50 G C -0.700 174.183 174.900 -0.029 0.000 1.346 50 G CA -0.925 44.165 45.100 -0.016 0.000 1.034 50 G HN -0.237 8.046 8.290 -0.011 0.000 0.512 51 I N -0.365 120.184 120.570 -0.033 0.000 2.440 51 I HA -0.057 4.080 4.170 -0.056 0.000 0.294 51 I C 0.052 176.148 176.117 -0.036 0.000 0.995 51 I CA -0.109 61.163 61.300 -0.046 0.000 1.306 51 I CB 0.722 38.688 38.000 -0.057 0.000 1.407 51 I HN -0.083 8.111 8.210 -0.027 0.000 0.501 52 Q N 3.562 123.339 119.800 -0.037 0.000 2.354 52 Q HA 0.027 4.353 4.340 -0.024 0.000 0.244 52 Q C -0.700 175.284 176.000 -0.026 0.000 0.969 52 Q CA 0.646 56.432 55.803 -0.028 0.000 0.885 52 Q CB 0.786 29.508 28.738 -0.028 0.000 1.241 52 Q HN 0.180 8.423 8.270 -0.045 0.000 0.461 53 T N -0.280 114.262 114.554 -0.020 0.000 2.901 53 T HA 0.312 4.651 4.350 -0.019 0.000 0.293 53 T C -1.057 173.636 174.700 -0.013 0.000 1.084 53 T CA -0.578 61.512 62.100 -0.017 0.000 1.008 53 T CB 1.251 70.110 68.868 -0.015 0.000 1.170 53 T HN -0.230 8.000 8.240 -0.018 0.000 0.509 54 R N 1.429 121.922 120.500 -0.011 0.000 2.739 54 R HA 0.277 4.612 4.340 -0.008 0.000 0.271 54 R C -1.705 174.591 176.300 -0.006 0.000 1.010 54 R CA -0.638 55.457 56.100 -0.008 0.000 0.897 54 R CB 1.614 31.910 30.300 -0.007 0.000 1.236 54 R HN 0.160 8.424 8.270 -0.011 0.000 0.466 55 N N 1.821 120.518 118.700 -0.005 0.000 2.412 55 N HA -0.076 4.661 4.740 -0.004 0.000 0.258 55 N C -0.278 175.230 175.510 -0.003 0.000 1.236 55 N CA 0.293 53.341 53.050 -0.004 0.000 0.882 55 N CB 0.633 39.119 38.487 -0.003 0.000 1.066 55 N HN 0.145 8.522 8.380 -0.005 0.000 0.465 56 R N 2.443 122.942 120.500 -0.003 0.000 2.502 56 R HA -0.192 4.146 4.340 -0.003 0.000 0.292 56 R C -0.122 176.177 176.300 -0.002 0.000 0.998 56 R CA 0.280 56.379 56.100 -0.003 0.000 1.056 56 R CB 0.378 30.676 30.300 -0.002 0.000 0.939 56 R HN 0.202 8.470 8.270 -0.003 0.000 0.411 57 K N 3.249 123.648 120.400 -0.001 0.000 2.218 57 K HA -0.220 4.100 4.320 -0.000 0.000 0.250 57 K C 0.054 176.654 176.600 -0.000 0.000 1.024 57 K CA -0.243 56.044 56.287 -0.000 0.000 0.842 57 K CB 0.346 32.846 32.500 0.000 0.000 1.041 57 K HN -0.093 8.156 8.250 -0.002 0.000 0.522 58 V N -0.368 119.546 119.914 0.000 0.000 2.953 58 V HA -0.166 3.954 4.120 0.000 0.000 0.304 58 V C 1.200 177.294 176.094 0.000 0.000 1.138 58 V CA 0.610 62.910 62.300 0.000 0.000 1.266 58 V CB 1.171 32.994 31.823 0.001 0.000 0.923 58 V HN 0.048 8.238 8.190 0.000 0.000 0.505 59 S N 6.826 122.526 115.700 0.000 0.000 3.110 59 S HA -0.220 4.251 4.470 0.000 0.000 0.253 59 S C -0.368 174.233 174.600 0.001 0.000 1.074 59 S CA 0.099 58.299 58.200 0.001 0.000 1.201 59 S CB -1.657 61.543 63.200 0.001 0.000 0.889 59 S HN 0.206 8.516 8.310 0.000 0.000 0.490 60 S N 1.328 117.029 115.700 0.001 0.000 2.558 60 S HA -0.073 4.397 4.470 0.001 0.000 0.288 60 S C -0.594 174.007 174.600 0.001 0.000 1.318 60 S CA 1.438 59.639 58.200 0.001 0.000 1.056 60 S CB 0.885 64.085 63.200 0.001 0.000 0.853 60 S HN -0.133 8.021 8.310 0.001 0.157 0.505 61 K N 4.426 124.827 120.400 0.002 0.000 2.571 61 K HA 0.085 4.406 4.320 0.002 0.000 0.289 61 K C -0.084 176.517 176.600 0.002 0.000 1.028 61 K CA -0.770 55.518 56.287 0.002 0.000 0.895 61 K CB 1.848 34.349 32.500 0.002 0.000 1.534 61 K HN -0.055 8.196 8.250 0.002 0.000 0.421 62 G N -0.940 107.861 108.800 0.002 0.000 3.094 62 G HA2 -0.092 3.870 3.960 0.002 0.000 0.208 62 G HA3 -0.092 3.870 3.960 0.003 0.000 0.208 62 G C -0.035 174.866 174.900 0.002 0.000 1.189 62 G CA 0.073 45.175 45.100 0.003 0.000 0.856 62 G HN 0.442 8.733 8.290 0.003 0.000 0.510 63 K N -1.388 119.013 120.400 0.002 0.000 2.200 63 K HA -0.603 3.719 4.320 0.002 0.000 0.206 63 K C 0.793 177.394 176.600 0.002 0.000 0.782 63 K CA 3.159 59.447 56.287 0.002 0.000 1.047 63 K CB -0.240 32.261 32.500 0.002 0.000 0.989 63 K HN 0.159 8.171 8.250 0.002 0.239 0.595 64 K N -2.779 117.622 120.400 0.002 0.000 1.725 64 K HA 0.173 4.494 4.320 0.002 0.000 0.292 64 K C -0.373 176.228 176.600 0.002 0.000 0.876 64 K CA -0.799 55.489 56.287 0.002 0.000 0.564 64 K CB 1.306 33.807 32.500 0.001 0.000 3.053 64 K HN -0.015 8.236 8.250 0.002 0.000 1.082 65 R N -1.181 119.320 120.500 0.001 0.000 4.031 65 R HA -0.249 4.091 4.340 0.001 0.000 0.308 65 R C -0.992 175.308 176.300 0.001 0.000 0.242 65 R CA 1.569 57.670 56.100 0.001 0.000 1.038 65 R CB -0.956 29.345 30.300 0.001 0.000 1.023 65 R HN 0.362 8.633 8.270 0.001 0.000 0.549 66 R N 0.000 120.501 120.500 0.002 0.000 2.786 66 R HA 0.000 4.341 4.340 0.002 0.000 0.208 66 R CA 0.000 56.101 56.100 0.002 0.000 0.921 66 R CB 0.000 30.301 30.300 0.001 0.000 0.687 66 R HN 0.000 8.271 8.270 0.001 0.000 0.535