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 1nkl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GYFcEScRKI IQKLEDMVGP QPNEDTVTQA ASQVcDKLKI LRGLcKKIMR DATA SEQUENCE SFLRRISWDI LTGKKPQAIc VDIKIcKE 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 3.882 3.960 -0.129 0.000 0.000 1 G C 0.000 174.872 174.900 -0.047 0.000 0.000 1 G CA 0.000 45.042 45.100 -0.097 0.000 0.000 2 Y N 5.047 125.335 120.300 -0.021 0.000 2.716 2 Y HA -0.608 3.977 4.550 0.057 0.000 0.487 2 Y C -0.206 175.812 175.900 0.196 0.000 1.036 2 Y CA 2.097 60.240 58.100 0.071 0.000 3.083 2 Y CB -0.837 37.664 38.460 0.068 0.000 0.923 2 Y HN 0.167 8.518 8.280 0.120 0.000 0.569 3 F N -1.729 118.046 119.950 -0.292 0.000 2.118 3 F HA -0.543 3.785 4.527 -0.332 0.000 0.297 3 F C 2.198 177.847 175.800 -0.252 0.000 1.061 3 F CA 2.940 60.781 58.000 -0.265 0.000 1.268 3 F CB -1.700 37.250 39.000 -0.082 0.000 1.019 3 F HN -0.042 8.380 8.300 0.297 0.057 0.492 4 c N -0.280 118.328 118.600 0.014 0.000 2.432 4 c HA -0.484 4.072 4.570 -0.023 0.000 0.277 4 c C 1.552 175.583 174.090 -0.098 0.000 1.249 4 c CA 3.322 59.630 56.329 -0.034 0.000 1.725 4 c CB -1.625 40.877 42.510 -0.014 0.000 2.028 4 c HN 0.311 8.516 8.230 0.032 0.044 0.477 5 E N -0.065 120.043 120.200 -0.152 0.000 2.038 5 E HA -0.386 3.911 4.350 -0.089 0.000 0.195 5 E C 2.155 178.633 176.600 -0.204 0.000 1.000 5 E CA 3.476 59.781 56.400 -0.158 0.000 0.803 5 E CB -0.581 29.029 29.700 -0.150 0.000 0.750 5 E HN 0.173 8.422 8.360 -0.184 0.000 0.448 6 S N 0.698 116.177 115.700 -0.369 0.000 2.353 6 S HA -0.333 4.008 4.470 -0.215 0.000 0.222 6 S C 2.353 176.846 174.600 -0.179 0.000 1.035 6 S CA 3.685 61.707 58.200 -0.297 0.000 1.025 6 S CB -0.919 62.037 63.200 -0.406 0.000 0.902 6 S HN -0.546 7.398 8.310 -0.611 0.000 0.440 7 c N 4.131 122.625 118.600 -0.178 0.000 2.413 7 c HA -0.439 4.040 4.570 -0.152 0.000 0.276 7 c C 1.507 175.528 174.090 -0.113 0.000 1.236 7 c CA 3.501 59.742 56.329 -0.146 0.000 1.735 7 c CB -1.912 40.514 42.510 -0.140 0.000 2.031 7 c HN 0.656 8.652 8.230 -0.192 0.118 0.474 8 R N 0.712 121.152 120.500 -0.100 0.000 2.083 8 R HA -0.402 3.889 4.340 -0.082 0.000 0.237 8 R C 2.203 178.461 176.300 -0.070 0.000 1.137 8 R CA 3.572 59.624 56.100 -0.080 0.000 0.951 8 R CB -0.519 29.741 30.300 -0.066 0.000 0.851 8 R HN 0.149 8.355 8.270 -0.106 0.000 0.434 9 K N -0.659 119.700 120.400 -0.068 0.000 2.032 9 K HA -0.265 4.032 4.320 -0.039 0.000 0.209 9 K C 2.428 178.999 176.600 -0.049 0.000 1.048 9 K CA 3.366 59.624 56.287 -0.049 0.000 0.927 9 K CB -0.194 32.283 32.500 -0.038 0.000 0.712 9 K HN -0.121 8.080 8.250 -0.082 0.000 0.441 10 I N -0.257 120.275 120.570 -0.062 0.000 2.099 10 I HA -0.558 3.585 4.170 -0.044 0.000 0.239 10 I C 2.190 178.272 176.117 -0.059 0.000 1.066 10 I CA 4.112 65.376 61.300 -0.059 0.000 1.324 10 I CB 0.119 38.074 38.000 -0.074 0.000 1.037 10 I HN 0.080 8.135 8.210 -0.078 0.108 0.401 11 I N -1.000 119.526 120.570 -0.074 0.000 2.163 11 I HA -0.673 3.452 4.170 -0.076 0.000 0.243 11 I C 1.941 178.018 176.117 -0.066 0.000 1.085 11 I CA 4.670 65.922 61.300 -0.079 0.000 1.347 11 I CB -0.242 37.697 38.000 -0.101 0.000 1.044 11 I HN 0.260 8.419 8.210 -0.084 0.000 0.408 12 Q N -0.585 119.179 119.800 -0.060 0.000 2.084 12 Q HA -0.310 4.170 4.340 -0.053 -0.172 0.202 12 Q C 2.819 178.795 176.000 -0.040 0.000 0.978 12 Q CA 3.233 59.006 55.803 -0.049 0.000 0.844 12 Q CB -0.233 28.479 28.738 -0.043 0.000 0.898 12 Q HN 0.213 8.446 8.270 -0.062 0.000 0.426 13 K N -0.470 119.909 120.400 -0.035 0.000 2.147 13 K HA -0.205 4.101 4.320 -0.024 0.000 0.205 13 K C 2.495 179.078 176.600 -0.028 0.000 1.049 13 K CA 2.418 58.688 56.287 -0.027 0.000 0.936 13 K CB -0.487 32.000 32.500 -0.022 0.000 0.722 13 K HN -0.293 7.934 8.250 -0.038 0.000 0.446 14 L N -0.207 120.995 121.223 -0.035 0.000 2.005 14 L HA -0.316 4.008 4.340 -0.027 0.000 0.207 14 L C 1.235 178.082 176.870 -0.037 0.000 1.072 14 L CA 3.011 57.830 54.840 -0.035 0.000 0.744 14 L CB -0.455 41.578 42.059 -0.042 0.000 0.895 14 L HN -0.766 7.311 8.230 -0.041 0.129 0.433 15 E N 0.312 120.484 120.200 -0.046 0.000 2.049 15 E HA -0.530 3.790 4.350 -0.050 0.000 0.198 15 E C 1.946 178.525 176.600 -0.036 0.000 1.007 15 E CA 3.541 59.913 56.400 -0.048 0.000 0.809 15 E CB -0.217 29.448 29.700 -0.057 0.000 0.749 15 E HN 0.315 8.644 8.360 -0.051 0.000 0.450 16 D N -0.724 119.657 120.400 -0.032 0.000 2.104 16 D HA -0.266 4.360 4.640 -0.024 0.000 0.194 16 D C 2.150 178.438 176.300 -0.020 0.000 0.994 16 D CA 2.797 56.783 54.000 -0.024 0.000 0.830 16 D CB -0.103 40.684 40.800 -0.022 0.000 0.959 16 D HN -0.123 8.226 8.370 -0.034 0.000 0.452 17 M N -0.794 118.794 119.600 -0.020 0.000 2.064 17 M HA -0.317 4.155 4.480 -0.014 0.000 0.260 17 M C 2.809 179.099 176.300 -0.016 0.000 1.073 17 M CA 2.929 58.219 55.300 -0.016 0.000 1.124 17 M CB 0.593 33.184 32.600 -0.015 0.000 1.326 17 M HN -0.506 7.681 8.290 -0.023 0.090 0.410 18 V N -3.007 116.896 119.914 -0.019 0.000 2.490 18 V HA -0.346 3.766 4.120 -0.013 0.000 0.250 18 V C 0.554 176.638 176.094 -0.017 0.000 1.061 18 V CA 1.320 63.609 62.300 -0.017 0.000 1.064 18 V CB 0.366 32.177 31.823 -0.020 0.000 0.670 18 V HN 0.041 8.112 8.190 -0.023 0.105 0.461 19 G N -1.025 107.763 108.800 -0.020 0.000 2.642 19 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.231 19 G HA3 -0.212 3.738 3.960 -0.015 0.000 0.231 19 G C -2.974 171.914 174.900 -0.021 0.000 1.338 19 G CA -0.751 44.337 45.100 -0.019 0.000 0.883 19 G HN -0.346 7.918 8.290 -0.023 0.012 0.570 20 P HA 0.017 4.423 4.420 -0.023 0.000 0.274 20 P C -1.059 176.232 177.300 -0.016 0.000 1.246 20 P CA -0.629 62.460 63.100 -0.019 0.000 0.795 20 P CB 0.654 32.345 31.700 -0.015 0.000 1.006 21 Q N -3.109 116.682 119.800 -0.016 0.000 2.386 21 Q HA -0.262 4.070 4.340 -0.013 0.000 0.371 21 Q C -1.288 174.706 176.000 -0.009 0.000 1.309 21 Q CA 0.420 56.217 55.803 -0.011 0.000 1.175 21 Q CB -1.686 27.048 28.738 -0.007 0.000 1.352 21 Q HN 0.107 8.367 8.270 -0.018 0.000 0.326 22 P HA -0.020 4.396 4.420 -0.006 0.000 0.297 22 P C -1.519 175.781 177.300 -0.001 0.000 1.303 22 P CA -0.477 62.618 63.100 -0.008 0.000 0.753 22 P CB 1.527 33.219 31.700 -0.013 0.000 1.281 23 N N -3.613 115.089 118.700 0.003 0.000 2.357 23 N HA -0.017 4.732 4.740 0.014 0.000 0.284 23 N C 0.405 175.923 175.510 0.014 0.000 1.236 23 N CA -1.238 51.818 53.050 0.011 0.000 0.774 23 N CB 2.545 41.038 38.487 0.010 0.000 1.534 23 N HN -0.224 8.157 8.380 0.001 0.000 0.478 24 E N 1.303 121.517 120.200 0.023 0.000 2.136 24 E HA -0.430 3.941 4.350 0.036 0.000 0.202 24 E C 1.559 178.173 176.600 0.023 0.000 1.019 24 E CA 4.349 60.766 56.400 0.029 0.000 0.819 24 E CB -0.145 29.575 29.700 0.034 0.000 0.739 24 E HN 0.578 8.953 8.360 0.025 0.000 0.458 25 D N -3.897 116.513 120.400 0.017 0.000 2.085 25 D HA -0.119 4.529 4.640 0.015 0.000 0.199 25 D C 2.078 178.384 176.300 0.010 0.000 0.981 25 D CA 4.155 58.163 54.000 0.013 0.000 0.834 25 D CB -0.681 40.125 40.800 0.010 0.000 0.992 25 D HN 0.100 8.464 8.370 0.015 0.016 0.457 26 T N 1.272 115.830 114.554 0.007 0.000 2.759 26 T HA -0.315 4.036 4.350 0.003 0.000 0.269 26 T C 2.219 176.920 174.700 0.001 0.000 1.042 26 T CA 4.079 66.181 62.100 0.003 0.000 1.140 26 T CB -0.456 68.413 68.868 0.001 0.000 0.864 26 T HN -0.161 8.083 8.240 0.007 0.000 0.455 27 V N 1.604 121.520 119.914 0.003 0.000 2.307 27 V HA -0.429 3.687 4.120 -0.007 0.000 0.245 27 V C 1.811 177.909 176.094 0.006 0.000 1.045 27 V CA 4.574 66.874 62.300 0.000 0.000 1.024 27 V CB -0.965 30.858 31.823 0.001 0.000 0.651 27 V HN 0.344 8.526 8.190 0.006 0.012 0.449 28 T N 2.467 117.029 114.554 0.014 0.000 2.652 28 T HA -0.386 3.976 4.350 0.021 0.000 0.267 28 T C 2.042 176.748 174.700 0.010 0.000 1.039 28 T CA 5.619 67.730 62.100 0.017 0.000 1.153 28 T CB -0.393 68.487 68.868 0.020 0.000 0.863 28 T HN -0.428 7.736 8.240 0.015 0.085 0.428 29 Q N 1.815 121.619 119.800 0.007 0.000 2.046 29 Q HA -0.105 4.238 4.340 0.005 0.000 0.200 29 Q C 2.384 178.385 176.000 0.001 0.000 0.975 29 Q CA 2.867 58.672 55.803 0.004 0.000 0.836 29 Q CB -0.587 28.153 28.738 0.003 0.000 0.896 29 Q HN 0.344 8.618 8.270 0.008 0.000 0.428 30 A N -0.868 121.952 122.820 -0.001 0.000 1.972 30 A HA -0.344 3.973 4.320 -0.004 0.000 0.219 30 A C 1.865 179.446 177.584 -0.006 0.000 1.169 30 A CA 2.687 54.721 52.037 -0.005 0.000 0.635 30 A CB -0.657 18.338 19.000 -0.008 0.000 0.810 30 A HN 0.343 8.384 8.150 -0.000 0.109 0.446 31 A N -1.456 121.361 122.820 -0.004 0.000 1.878 31 A HA -0.304 4.009 4.320 -0.011 0.000 0.213 31 A C 1.584 179.167 177.584 -0.001 0.000 1.192 31 A CA 2.867 54.901 52.037 -0.005 0.000 0.619 31 A CB -0.156 18.844 19.000 -0.001 0.000 0.837 31 A HN 0.268 8.302 8.150 -0.002 0.114 0.446 32 S N -1.693 114.010 115.700 0.004 0.000 2.400 32 S HA -0.366 4.108 4.470 0.006 0.000 0.232 32 S C 2.154 176.755 174.600 0.001 0.000 1.025 32 S CA 3.389 61.592 58.200 0.005 0.000 0.993 32 S CB -0.519 62.685 63.200 0.007 0.000 0.808 32 S HN -0.034 8.279 8.310 0.006 0.000 0.478 33 Q N 0.274 120.073 119.800 -0.000 0.000 2.402 33 Q HA 0.094 4.434 4.340 -0.000 0.000 0.206 33 Q C 2.139 178.137 176.000 -0.004 0.000 0.919 33 Q CA 1.010 56.813 55.803 -0.001 0.000 0.923 33 Q CB -0.538 28.199 28.738 -0.001 0.000 1.048 33 Q HN 0.068 8.336 8.270 0.000 0.002 0.515 34 V N 3.495 123.406 119.914 -0.006 0.000 2.332 34 V HA -0.375 3.739 4.120 -0.010 0.000 0.248 34 V C 1.684 177.772 176.094 -0.009 0.000 1.055 34 V CA 3.366 65.660 62.300 -0.010 0.000 1.038 34 V CB -0.463 31.350 31.823 -0.016 0.000 0.651 34 V HN 0.018 7.986 8.190 -0.006 0.218 0.450 35 c N -1.481 117.115 118.600 -0.007 0.000 2.453 35 c HA -0.373 4.192 4.570 -0.009 0.000 0.277 35 c C 1.767 175.857 174.090 -0.001 0.000 1.262 35 c CA 3.867 60.192 56.329 -0.006 0.000 1.718 35 c CB -2.289 40.218 42.510 -0.005 0.000 2.031 35 c HN -0.247 7.982 8.230 -0.007 -0.003 0.480 36 D N 0.247 120.647 120.400 -0.000 0.000 2.116 36 D HA -0.372 4.270 4.640 0.003 0.000 0.193 36 D C 1.894 178.195 176.300 0.002 0.000 0.998 36 D CA 3.593 57.594 54.000 0.001 0.000 0.836 36 D CB -0.169 40.631 40.800 0.001 0.000 0.951 36 D HN -0.513 7.790 8.370 -0.001 0.067 0.449 37 K N -1.220 119.180 120.400 0.000 0.000 2.103 37 K HA -0.148 4.173 4.320 0.001 0.000 0.204 37 K C 1.334 177.935 176.600 0.002 0.000 1.052 37 K CA 1.719 58.006 56.287 0.000 0.000 0.945 37 K CB 0.577 33.076 32.500 -0.002 0.000 0.722 37 K HN -0.264 7.877 8.250 -0.001 0.109 0.443 38 L N 0.944 122.168 121.223 0.001 0.000 2.536 38 L HA -0.127 4.215 4.340 0.004 0.000 0.282 38 L C -1.380 175.495 176.870 0.009 0.000 1.147 38 L CA -0.382 54.461 54.840 0.004 0.000 0.936 38 L CB -0.974 41.085 42.059 -0.000 0.000 1.279 38 L HN -0.340 7.800 8.230 -0.001 0.089 0.461 39 K N 2.367 122.774 120.400 0.011 0.000 2.138 39 K HA -0.032 4.296 4.320 0.013 0.000 0.251 39 K C 1.184 177.797 176.600 0.022 0.000 1.015 39 K CA 0.186 56.481 56.287 0.014 0.000 0.917 39 K CB 0.744 33.251 32.500 0.012 0.000 1.021 39 K HN -0.433 7.822 8.250 0.009 0.000 0.485 40 I N -3.838 116.747 120.570 0.024 0.000 4.639 40 I HA -0.464 3.723 4.170 0.029 0.000 0.047 40 I C 0.464 176.607 176.117 0.044 0.000 0.623 40 I CA 2.216 63.535 61.300 0.033 0.000 0.827 40 I CB -1.906 36.116 38.000 0.037 0.000 0.758 40 I HN 0.438 8.660 8.210 0.020 0.000 0.158 41 L N 0.992 122.244 121.223 0.048 0.000 2.645 41 L HA -0.035 4.353 4.340 0.080 0.000 0.235 41 L C 0.974 177.861 176.870 0.028 0.000 1.150 41 L CA 0.304 55.177 54.840 0.055 0.000 0.911 41 L CB -0.407 41.685 42.059 0.056 0.000 1.077 41 L HN -0.258 7.937 8.230 0.042 0.061 0.438 42 R N 0.790 121.303 120.500 0.023 0.000 2.080 42 R HA -0.302 4.265 4.340 0.007 -0.223 0.236 42 R C 2.004 178.311 176.300 0.011 0.000 1.137 42 R CA 3.730 59.838 56.100 0.013 0.000 0.943 42 R CB -0.624 29.684 30.300 0.013 0.000 0.846 42 R HN -0.353 7.817 8.270 0.026 0.116 0.431 43 G N -2.106 106.705 108.800 0.018 0.000 2.418 43 G HA2 -0.278 3.689 3.960 0.012 0.000 0.217 43 G HA3 -0.278 3.697 3.960 0.025 0.000 0.217 43 G C 1.384 176.290 174.900 0.009 0.000 1.158 43 G CA 1.793 46.904 45.100 0.017 0.000 0.771 43 G HN 0.107 8.412 8.290 0.025 0.000 0.545 44 L N 1.684 122.912 121.223 0.009 0.000 2.005 44 L HA -0.157 4.164 4.340 -0.032 0.000 0.207 44 L C 1.584 178.416 176.870 -0.062 0.000 1.072 44 L CA 2.636 57.458 54.840 -0.030 0.000 0.744 44 L CB -0.695 41.357 42.059 -0.013 0.000 0.895 44 L HN -0.789 7.437 8.230 0.024 0.019 0.433 45 c N 0.562 119.135 118.600 -0.044 0.000 2.388 45 c HA -0.508 4.029 4.570 -0.056 0.000 0.277 45 c C 2.226 176.306 174.090 -0.017 0.000 1.210 45 c CA 3.543 59.850 56.329 -0.037 0.000 1.743 45 c CB -2.052 40.443 42.510 -0.026 0.000 2.047 45 c HN -0.172 8.041 8.230 -0.028 0.000 0.458 46 K N -1.363 119.033 120.400 -0.008 0.000 2.103 46 K HA -0.351 3.970 4.320 0.001 0.000 0.207 46 K C 2.893 179.493 176.600 -0.001 0.000 1.048 46 K CA 2.728 59.015 56.287 -0.001 0.000 0.930 46 K CB -0.970 31.530 32.500 0.001 0.000 0.716 46 K HN 0.231 8.477 8.250 -0.007 0.000 0.444 47 K N 0.078 120.474 120.400 -0.007 0.000 2.026 47 K HA -0.253 4.059 4.320 -0.013 0.000 0.208 47 K C 2.398 179.002 176.600 0.006 0.000 1.048 47 K CA 3.225 59.507 56.287 -0.009 0.000 0.929 47 K CB -0.128 32.367 32.500 -0.010 0.000 0.713 47 K HN -0.389 7.851 8.250 -0.010 0.005 0.439 48 I N 0.075 120.659 120.570 0.024 0.000 2.118 48 I HA -0.606 3.728 4.170 0.273 0.000 0.241 48 I C 2.178 178.397 176.117 0.171 0.000 1.070 48 I CA 3.844 65.228 61.300 0.140 0.000 1.327 48 I CB -0.042 37.984 38.000 0.042 0.000 1.034 48 I HN -0.001 8.130 8.210 -0.017 0.069 0.405 49 M N -1.871 117.777 119.600 0.080 0.000 2.108 49 M HA -0.430 4.112 4.480 0.103 0.000 0.261 49 M C 1.983 178.311 176.300 0.047 0.000 1.066 49 M CA 2.644 57.987 55.300 0.070 0.000 1.107 49 M CB -0.934 31.686 32.600 0.034 0.000 1.356 49 M HN 0.144 8.459 8.290 0.042 0.000 0.406 50 R N -1.849 118.657 120.500 0.009 0.000 2.091 50 R HA -0.261 4.072 4.340 -0.013 0.000 0.238 50 R C 2.852 179.107 176.300 -0.075 0.000 1.136 50 R CA 2.822 58.907 56.100 -0.024 0.000 0.959 50 R CB -0.400 29.880 30.300 -0.032 0.000 0.856 50 R HN 0.020 8.295 8.270 0.009 0.000 0.437 51 S N -1.727 113.888 115.700 -0.143 0.000 2.461 51 S HA -0.078 4.177 4.470 -0.358 0.000 0.228 51 S C 0.300 174.548 174.600 -0.586 0.000 1.005 51 S CA 2.668 60.609 58.200 -0.432 0.000 0.942 51 S CB 1.070 63.905 63.200 -0.609 0.000 0.776 51 S HN -0.207 7.984 8.310 -0.076 0.074 0.514 52 F N -1.593 118.367 119.950 0.018 0.000 2.671 52 F HA 0.182 4.737 4.527 0.047 0.000 0.384 52 F C -0.597 175.233 175.800 0.050 0.000 1.351 52 F CA -0.870 57.155 58.000 0.042 0.000 1.151 52 F CB 0.099 39.129 39.000 0.049 0.000 1.147 52 F HN 0.085 8.461 8.300 0.126 0.000 0.513 53 L N 2.871 124.188 121.223 0.156 0.000 1.955 53 L HA -0.408 4.006 4.340 0.111 -0.008 0.213 53 L C 0.691 177.640 176.870 0.131 0.000 1.072 53 L CA 3.855 58.764 54.840 0.115 0.000 0.755 53 L CB -0.145 41.951 42.059 0.062 0.000 0.888 53 L HN -0.482 7.802 8.230 0.089 0.000 0.432 54 R N -4.488 116.088 120.500 0.126 0.000 2.237 54 R HA -0.268 4.143 4.340 0.118 0.000 0.219 54 R C 2.241 178.677 176.300 0.226 0.000 1.080 54 R CA 2.303 58.484 56.100 0.135 0.000 0.995 54 R CB -0.944 29.411 30.300 0.092 0.000 0.875 54 R HN 0.252 8.582 8.270 0.101 0.000 0.462 55 R N 0.243 120.917 120.500 0.290 0.000 2.057 55 R HA -0.196 4.540 4.340 0.661 0.000 0.229 55 R C 2.321 178.860 176.300 0.398 0.000 1.136 55 R CA 2.581 58.985 56.100 0.508 0.000 0.952 55 R CB -0.503 30.086 30.300 0.481 0.000 0.848 55 R HN -0.599 7.681 8.270 0.264 0.150 0.430 56 I N -0.394 120.294 120.570 0.195 0.000 2.423 56 I HA -0.207 4.074 4.170 -0.054 -0.144 0.254 56 I C 2.474 178.597 176.117 0.010 0.000 1.151 56 I CA 0.981 62.305 61.300 0.039 0.000 1.421 56 I CB -2.070 35.947 38.000 0.028 0.000 1.079 56 I HN 0.342 8.683 8.210 0.218 0.000 0.431 57 S N 1.410 117.162 115.700 0.086 0.000 2.338 57 S HA -0.387 4.097 4.470 0.023 0.000 0.218 57 S C 1.375 176.022 174.600 0.078 0.000 1.032 57 S CA 3.757 61.998 58.200 0.069 0.000 0.999 57 S CB -0.008 63.247 63.200 0.093 0.000 0.905 57 S HN -0.024 8.280 8.310 0.129 0.083 0.439 58 W N 1.871 123.174 121.300 0.005 0.000 2.304 58 W HA -0.411 4.249 4.660 0.001 0.000 0.315 58 W C 1.530 178.045 176.519 -0.007 0.000 1.233 58 W CA 3.287 60.632 57.345 0.001 0.000 1.261 58 W CB -0.311 29.151 29.460 0.004 0.000 1.150 58 W HN -0.077 8.322 8.180 0.365 0.000 0.494 59 D N 0.527 120.410 120.400 -0.860 0.000 2.103 59 D HA -0.379 3.302 4.640 -1.598 0.000 0.190 59 D C 2.418 178.414 176.300 -0.506 0.000 0.997 59 D CA 3.727 57.108 54.000 -1.032 0.000 0.833 59 D CB -0.576 39.776 40.800 -0.747 0.000 0.961 59 D HN 0.170 8.293 8.370 -0.412 0.000 0.447 60 I N -0.302 120.096 120.570 -0.287 0.000 2.226 60 I HA -0.386 3.680 4.170 -0.173 0.000 0.245 60 I C 2.579 178.618 176.117 -0.129 0.000 1.100 60 I CA 2.699 63.897 61.300 -0.170 0.000 1.374 60 I CB -0.076 37.860 38.000 -0.107 0.000 1.057 60 I HN -0.387 7.678 8.210 -0.241 0.000 0.413 61 L N -2.385 118.779 121.223 -0.098 0.000 2.083 61 L HA -0.282 4.041 4.340 -0.028 0.000 0.209 61 L C 1.496 178.339 176.870 -0.045 0.000 1.083 61 L CA 2.793 57.611 54.840 -0.038 0.000 0.752 61 L CB -0.518 41.556 42.059 0.025 0.000 0.899 61 L HN 0.449 8.622 8.230 -0.095 0.000 0.433 62 T N -6.906 107.586 114.554 -0.102 0.000 3.169 62 T HA -0.037 4.302 4.350 -0.019 0.000 0.250 62 T C 1.217 175.854 174.700 -0.105 0.000 1.111 62 T CA -0.316 61.736 62.100 -0.081 0.000 1.010 62 T CB -0.062 68.759 68.868 -0.078 0.000 0.984 62 T HN -0.258 7.847 8.240 -0.197 0.017 0.537 63 G N 2.533 111.264 108.800 -0.116 0.000 2.421 63 G HA2 -0.519 3.444 3.960 -0.109 0.000 0.300 63 G HA3 -0.519 3.397 3.960 -0.074 0.000 0.300 63 G C -1.026 173.801 174.900 -0.121 0.000 0.974 63 G CA 1.015 46.052 45.100 -0.105 0.000 1.062 63 G HN -0.045 7.961 8.290 -0.115 0.215 0.514 64 K N -0.837 119.452 120.400 -0.185 0.000 2.174 64 K HA 0.097 4.342 4.320 -0.124 0.000 0.275 64 K C -0.859 175.646 176.600 -0.158 0.000 1.015 64 K CA -0.327 55.852 56.287 -0.179 0.000 0.933 64 K CB 1.791 34.124 32.500 -0.278 0.000 1.025 64 K HN -0.338 7.759 8.250 -0.249 0.004 0.463 65 K N 4.025 124.357 120.400 -0.114 0.000 2.219 65 K HA 0.102 4.366 4.320 -0.093 0.000 0.258 65 K C 0.148 176.684 176.600 -0.107 0.000 1.008 65 K CA -2.370 53.861 56.287 -0.094 0.000 0.928 65 K CB -1.291 31.169 32.500 -0.065 0.000 0.983 65 K HN 0.044 8.236 8.250 -0.097 0.000 0.484 66 P HA -0.250 4.099 4.420 -0.118 0.000 0.215 66 P C 1.108 178.357 177.300 -0.085 0.000 1.157 66 P CA 2.979 66.021 63.100 -0.096 0.000 0.863 66 P CB 0.237 31.889 31.700 -0.080 0.000 0.787 67 Q N -0.875 118.886 119.800 -0.064 0.000 2.112 67 Q HA -0.370 3.941 4.340 -0.048 0.000 0.206 67 Q C 2.295 178.265 176.000 -0.051 0.000 0.987 67 Q CA 3.792 59.565 55.803 -0.050 0.000 0.858 67 Q CB -0.867 27.849 28.738 -0.037 0.000 0.905 67 Q HN 0.524 8.759 8.270 -0.060 0.000 0.420 68 A N -1.163 121.622 122.820 -0.059 0.000 1.930 68 A HA -0.171 4.131 4.320 -0.031 0.000 0.215 68 A C 2.337 179.879 177.584 -0.070 0.000 1.176 68 A CA 2.538 54.544 52.037 -0.051 0.000 0.632 68 A CB -0.851 18.119 19.000 -0.050 0.000 0.819 68 A HN -0.650 7.460 8.150 -0.064 0.001 0.445 69 I N -0.023 120.475 120.570 -0.120 0.000 2.142 69 I HA -0.565 3.496 4.170 -0.181 0.000 0.240 69 I C 1.595 177.640 176.117 -0.119 0.000 1.078 69 I CA 4.519 65.720 61.300 -0.165 0.000 1.343 69 I CB -0.180 37.683 38.000 -0.228 0.000 1.046 69 I HN 0.099 8.160 8.210 -0.125 0.073 0.405 70 c N -0.950 117.586 118.600 -0.107 0.000 2.425 70 c HA -0.251 4.243 4.570 -0.128 0.000 0.277 70 c C 2.489 176.546 174.090 -0.056 0.000 1.280 70 c CA 4.081 60.354 56.329 -0.093 0.000 1.744 70 c CB -2.307 40.158 42.510 -0.076 0.000 1.989 70 c HN 0.291 8.458 8.230 -0.105 0.000 0.491 71 V N 0.352 120.244 119.914 -0.036 0.000 2.270 71 V HA -0.487 3.630 4.120 -0.006 0.000 0.245 71 V C 2.117 178.209 176.094 -0.003 0.000 1.043 71 V CA 4.749 67.042 62.300 -0.013 0.000 1.014 71 V CB -0.418 31.401 31.823 -0.007 0.000 0.645 71 V HN -0.201 7.964 8.190 -0.043 0.000 0.447 72 D N 1.196 121.601 120.400 0.009 0.000 2.103 72 D HA -0.255 4.424 4.640 0.065 0.000 0.190 72 D C 1.578 177.910 176.300 0.052 0.000 0.997 72 D CA 3.306 57.344 54.000 0.063 0.000 0.833 72 D CB 0.210 41.090 40.800 0.133 0.000 0.961 72 D HN -0.024 8.236 8.370 -0.004 0.108 0.447 73 I N -6.488 114.079 120.570 -0.005 0.000 3.564 73 I HA 0.082 4.241 4.170 -0.019 0.000 0.294 73 I C -0.421 175.606 176.117 -0.150 0.000 1.289 73 I CA -0.319 60.914 61.300 -0.111 0.000 1.325 73 I CB 0.416 38.245 38.000 -0.285 0.000 1.039 73 I HN -0.426 7.766 8.210 -0.030 0.000 0.474 74 K N -0.113 120.252 120.400 -0.060 0.000 4.278 74 K HA -0.361 4.075 4.320 0.010 -0.110 0.306 74 K C -1.480 175.137 176.600 0.029 0.000 1.041 74 K CA 1.285 57.573 56.287 0.002 0.000 0.957 74 K CB -1.616 30.908 32.500 0.040 0.000 1.522 74 K HN -0.292 7.736 8.250 -0.043 0.196 0.437 75 I N -2.743 117.843 120.570 0.026 0.000 4.730 75 I HA 0.109 4.451 4.170 0.286 0.000 0.332 75 I C -0.463 175.749 176.117 0.158 0.000 1.299 75 I CA 0.046 61.423 61.300 0.129 0.000 1.294 75 I CB 1.175 39.156 38.000 -0.032 0.000 1.317 75 I HN 0.698 8.899 8.210 -0.014 0.000 0.457 76 c N 0.683 119.320 118.600 0.061 0.000 6.530 76 c HA 0.022 4.624 4.570 0.052 0.000 0.278 76 c C -1.249 172.861 174.090 0.033 0.000 1.366 76 c CA 0.424 56.778 56.329 0.041 0.000 1.855 76 c CB 0.970 43.483 42.510 0.005 0.000 1.986 76 c HN -0.347 7.899 8.230 0.026 0.000 0.445 77 K N 0.260 120.670 120.400 0.017 0.000 2.265 77 K HA -0.014 4.310 4.320 0.006 0.000 0.320 77 K C -1.834 174.770 176.600 0.007 0.000 1.661 77 K CA 0.067 56.358 56.287 0.008 0.000 0.952 77 K CB -0.655 31.847 32.500 0.003 0.000 1.415 77 K HN 0.054 8.312 8.250 0.013 0.000 0.449 78 E N 0.000 120.206 120.200 0.010 0.000 2.725 78 E HA 0.000 4.354 4.350 0.007 0.000 0.291 78 E CA 0.000 56.405 56.400 0.009 0.000 0.976 78 E CB 0.000 29.708 29.700 0.013 0.000 0.812 78 E HN 0.000 8.368 8.360 0.013 0.000 0.440