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 2akk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSIEVRDCNG ALLADGDNVS LIKDLKLKGS STVLKRGTMI RGIRLTDSED DATA SEQUENCE EIEGRTDKIK GLVLRTEFLK KAGS 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 4.477 4.480 -0.004 0.000 0.000 1 M C 0.000 176.297 176.300 -0.005 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 2 S N 4.506 120.202 115.700 -0.006 0.000 2.524 2 S HA 0.289 4.755 4.470 -0.007 0.000 0.227 2 S C -1.050 173.545 174.600 -0.008 0.000 1.304 2 S CA 0.366 58.562 58.200 -0.007 0.000 1.185 2 S CB 0.284 63.480 63.200 -0.006 0.000 1.104 2 S HN 0.264 8.571 8.310 -0.006 0.000 0.475 3 I N -0.563 120.001 120.570 -0.009 0.000 3.207 3 I HA 0.272 4.436 4.170 -0.011 0.000 0.343 3 I C -0.952 175.156 176.117 -0.014 0.000 1.378 3 I CA -1.058 60.235 61.300 -0.011 0.000 1.004 3 I CB 0.274 38.267 38.000 -0.011 0.000 1.836 3 I HN -0.252 7.953 8.210 -0.009 0.000 0.513 4 E N 3.200 123.393 120.200 -0.013 0.000 2.271 4 E HA -0.173 4.168 4.350 -0.014 0.000 0.255 4 E C -0.847 175.742 176.600 -0.019 0.000 1.177 4 E CA 0.105 56.496 56.400 -0.015 0.000 0.946 4 E CB -0.254 29.439 29.700 -0.012 0.000 1.009 4 E HN -0.057 8.233 8.360 -0.011 0.063 0.451 5 V N 6.412 126.313 119.914 -0.023 0.000 2.432 5 V HA -0.038 4.228 4.120 -0.032 -0.165 0.271 5 V C -0.568 175.507 176.094 -0.031 0.000 1.046 5 V CA 0.023 62.305 62.300 -0.030 0.000 0.945 5 V CB 0.712 32.514 31.823 -0.036 0.000 0.992 5 V HN -0.249 7.929 8.190 -0.021 0.000 0.471 6 R N 5.932 126.412 120.500 -0.034 0.000 2.803 6 R HA 0.818 5.346 4.340 -0.030 -0.206 0.276 6 R C -0.486 175.788 176.300 -0.042 0.000 0.978 6 R CA -2.099 53.982 56.100 -0.032 0.000 0.939 6 R CB 3.859 34.145 30.300 -0.023 0.000 1.179 6 R HN 0.338 8.587 8.270 -0.036 0.000 0.472 7 D N 0.583 120.959 120.400 -0.039 0.000 2.356 7 D HA 0.098 4.807 4.640 -0.071 -0.112 0.258 7 D C 1.621 177.899 176.300 -0.037 0.000 1.279 7 D CA -0.271 53.700 54.000 -0.047 0.000 1.016 7 D CB 1.615 42.394 40.800 -0.035 0.000 1.107 7 D HN 0.127 8.479 8.370 -0.031 0.000 0.544 8 C N -2.960 116.321 119.300 -0.031 0.000 2.411 8 C HA -0.263 4.188 4.460 -0.014 0.000 0.279 8 C C 1.197 176.185 174.990 -0.003 0.000 1.288 8 C CA 1.013 60.025 59.018 -0.010 0.000 1.764 8 C CB -0.987 26.760 27.740 0.012 0.000 1.974 8 C HN -0.028 8.180 8.230 -0.036 0.000 0.498 9 N N 1.015 119.712 118.700 -0.005 0.000 2.182 9 N HA -0.074 4.667 4.740 0.001 0.000 0.186 9 N C 0.726 176.232 175.510 -0.006 0.000 1.036 9 N CA 1.779 54.828 53.050 -0.002 0.000 0.850 9 N CB 1.109 39.595 38.487 -0.001 0.000 1.010 9 N HN -0.125 8.760 8.380 -0.008 -0.510 0.432 10 G N -3.275 105.519 108.800 -0.010 0.000 3.216 10 G HA2 -0.187 3.765 3.960 -0.014 0.000 0.221 10 G HA3 -0.187 3.768 3.960 -0.008 0.000 0.221 10 G C -1.693 173.200 174.900 -0.012 0.000 0.949 10 G CA -0.228 44.866 45.100 -0.011 0.000 0.952 10 G HN -0.051 8.667 8.290 -0.012 -0.436 0.657 11 A N 1.008 123.820 122.820 -0.013 0.000 2.363 11 A HA 0.257 4.571 4.320 -0.010 0.000 0.270 11 A C -0.817 176.758 177.584 -0.016 0.000 1.121 11 A CA -0.808 51.221 52.037 -0.013 0.000 0.800 11 A CB 1.162 20.156 19.000 -0.011 0.000 1.052 11 A HN 0.452 9.078 8.150 -0.014 -0.484 0.493 12 L N 2.865 124.079 121.223 -0.014 0.000 2.380 12 L HA 0.217 4.701 4.340 -0.018 -0.155 0.273 12 L C 0.289 177.148 176.870 -0.017 0.000 1.138 12 L CA 0.298 55.128 54.840 -0.016 0.000 0.832 12 L CB 0.507 42.559 42.059 -0.013 0.000 1.124 12 L HN 0.243 8.466 8.230 -0.012 0.000 0.454 13 L N 3.115 124.326 121.223 -0.021 0.000 2.304 13 L HA 0.278 4.607 4.340 -0.019 0.000 0.268 13 L C -1.228 175.631 176.870 -0.019 0.000 1.010 13 L CA -1.627 53.200 54.840 -0.022 0.000 0.813 13 L CB 2.737 44.779 42.059 -0.030 0.000 1.315 13 L HN 0.567 8.783 8.230 -0.023 0.000 0.445 14 A N -2.575 120.235 122.820 -0.017 0.000 2.557 14 A HA 0.161 4.472 4.320 -0.015 0.000 0.292 14 A C -2.245 175.331 177.584 -0.013 0.000 1.139 14 A CA -0.839 51.190 52.037 -0.014 0.000 0.665 14 A CB 2.767 21.760 19.000 -0.011 0.000 1.285 14 A HN -0.238 7.902 8.150 -0.017 0.000 0.433 15 D N 0.467 120.860 120.400 -0.011 0.000 2.412 15 D HA -0.296 4.477 4.640 -0.010 -0.140 0.257 15 D C 1.290 177.585 176.300 -0.008 0.000 1.217 15 D CA 1.906 55.901 54.000 -0.009 0.000 0.897 15 D CB -0.430 40.366 40.800 -0.008 0.000 1.132 15 D HN -0.059 8.305 8.370 -0.010 0.000 0.493 16 G N 7.750 116.545 108.800 -0.008 0.000 2.163 16 G HA2 -0.430 3.527 3.960 -0.005 0.000 0.213 16 G HA3 -0.430 3.527 3.960 -0.005 0.000 0.213 16 G C -0.866 174.030 174.900 -0.006 0.000 0.991 16 G CA -0.438 44.659 45.100 -0.006 0.000 0.653 16 G HN 0.838 9.013 8.290 -0.008 0.109 0.518 17 D N 1.411 121.806 120.400 -0.009 0.000 2.423 17 D HA 0.206 4.841 4.640 -0.008 0.000 0.255 17 D C -2.205 174.089 176.300 -0.009 0.000 1.174 17 D CA -0.496 53.498 54.000 -0.010 0.000 1.008 17 D CB 2.647 43.439 40.800 -0.013 0.000 1.101 17 D HN -0.389 7.930 8.370 -0.010 0.045 0.516 18 N N -3.324 115.371 118.700 -0.009 0.000 2.249 18 N HA 0.472 5.319 4.740 -0.006 -0.110 0.296 18 N C -1.116 174.389 175.510 -0.008 0.000 1.051 18 N CA -0.978 52.068 53.050 -0.006 0.000 0.815 18 N CB 3.525 42.010 38.487 -0.002 0.000 1.487 18 N HN 0.080 8.455 8.380 -0.009 0.000 0.475 19 V N -4.828 115.081 119.914 -0.007 0.000 3.158 19 V HA 1.000 5.343 4.120 -0.007 -0.227 0.311 19 V C -1.447 174.652 176.094 0.008 0.000 1.181 19 V CA -2.960 59.335 62.300 -0.008 0.000 1.054 19 V CB 3.966 35.773 31.823 -0.027 0.000 1.085 19 V HN 0.953 9.028 8.190 -0.005 0.113 0.446 20 S N -1.364 114.347 115.700 0.017 0.000 2.537 20 S HA 0.541 5.190 4.470 0.041 -0.155 0.270 20 S C -1.208 173.430 174.600 0.063 0.000 1.142 20 S CA -0.933 57.289 58.200 0.037 0.000 0.870 20 S CB 3.633 66.849 63.200 0.027 0.000 1.112 20 S HN 0.484 8.696 8.310 0.011 0.104 0.466 21 L N 3.437 124.715 121.223 0.091 0.000 2.499 21 L HA -0.015 4.591 4.340 0.227 -0.129 0.273 21 L C 1.819 178.749 176.870 0.100 0.000 1.195 21 L CA 1.171 56.094 54.840 0.138 0.000 0.882 21 L CB -0.850 41.275 42.059 0.110 0.000 1.133 21 L HN 0.695 8.863 8.230 0.076 0.108 0.483 22 I N -1.327 119.319 120.570 0.127 0.000 3.603 22 I HA -0.034 4.172 4.170 0.059 0.000 0.297 22 I C -1.143 175.011 176.117 0.061 0.000 1.269 22 I CA 0.973 62.322 61.300 0.083 0.000 1.361 22 I CB 0.240 38.291 38.000 0.086 0.000 1.063 22 I HN 0.398 8.729 8.210 0.201 0.000 0.448 23 K N -3.101 117.334 120.400 0.058 0.000 2.556 23 K HA 0.176 4.502 4.320 0.009 0.000 0.289 23 K C -2.412 174.171 176.600 -0.029 0.000 1.040 23 K CA -1.927 54.366 56.287 0.009 0.000 0.894 23 K CB 2.075 34.575 32.500 -0.000 0.000 1.547 23 K HN -0.694 7.555 8.250 0.090 0.055 0.417 24 D N -0.162 120.207 120.400 -0.053 0.000 2.280 24 D HA 0.037 4.726 4.640 -0.063 -0.087 0.243 24 D C -1.145 175.072 176.300 -0.139 0.000 1.129 24 D CA 0.184 54.140 54.000 -0.074 0.000 0.848 24 D CB 0.364 41.133 40.800 -0.050 0.000 1.107 24 D HN 0.162 8.506 8.370 -0.042 0.000 0.471 25 L N 3.342 124.449 121.223 -0.193 0.000 2.333 25 L HA 0.226 4.405 4.340 -0.268 0.000 0.280 25 L C -1.346 175.418 176.870 -0.177 0.000 1.004 25 L CA -1.624 53.045 54.840 -0.286 0.000 0.820 25 L CB 2.020 43.719 42.059 -0.599 0.000 1.247 25 L HN -0.059 8.079 8.230 -0.153 0.000 0.416 26 K N 5.342 125.659 120.400 -0.138 0.000 2.159 26 K HA 0.269 4.693 4.320 -0.073 -0.148 0.266 26 K C -1.791 174.765 176.600 -0.074 0.000 0.975 26 K CA -1.482 54.754 56.287 -0.085 0.000 0.865 26 K CB 1.630 34.093 32.500 -0.063 0.000 1.087 26 K HN 0.197 8.359 8.250 -0.147 0.000 0.446 27 L N 6.595 127.789 121.223 -0.049 0.000 2.331 27 L HA 0.434 4.754 4.340 -0.033 0.000 0.275 27 L C 0.762 177.619 176.870 -0.021 0.000 1.022 27 L CA -1.736 53.086 54.840 -0.030 0.000 0.812 27 L CB 2.346 44.395 42.059 -0.017 0.000 1.257 27 L HN 0.866 8.944 8.230 -0.043 0.126 0.435 28 K N 2.462 122.854 120.400 -0.014 0.000 2.155 28 K HA -0.151 4.160 4.320 -0.014 0.000 0.203 28 K C 0.776 177.372 176.600 -0.007 0.000 1.052 28 K CA 1.714 57.995 56.287 -0.011 0.000 0.948 28 K CB 0.118 32.613 32.500 -0.007 0.000 0.728 28 K HN 0.295 8.538 8.250 -0.012 0.000 0.448 29 G N -0.757 108.040 108.800 -0.004 0.000 2.272 29 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.274 29 G HA3 -0.138 3.822 3.960 0.000 0.000 0.274 29 G C -0.499 174.399 174.900 -0.003 0.000 1.136 29 G CA 0.163 45.262 45.100 -0.002 0.000 1.098 29 G HN -0.001 8.266 8.290 -0.004 0.020 0.425 30 S N 3.124 118.822 115.700 -0.003 0.000 3.445 30 S HA -0.436 4.032 4.470 -0.004 0.000 0.319 30 S C -0.705 173.891 174.600 -0.006 0.000 1.209 30 S CA 1.398 59.596 58.200 -0.004 0.000 0.934 30 S CB -0.786 62.412 63.200 -0.002 0.000 0.999 30 S HN 0.224 8.532 8.310 -0.003 0.000 0.582 31 S N -0.783 114.912 115.700 -0.008 0.000 3.578 31 S HA -0.413 4.174 4.470 -0.014 -0.125 0.449 31 S C -0.909 173.684 174.600 -0.012 0.000 0.853 31 S CA 1.361 59.554 58.200 -0.012 0.000 1.348 31 S CB -0.482 62.712 63.200 -0.011 0.000 0.907 31 S HN 0.003 8.159 8.310 -0.008 0.149 0.627 32 T N 6.005 120.550 114.554 -0.014 0.000 2.832 32 T HA 0.165 4.508 4.350 -0.012 0.000 0.313 32 T C -1.515 173.172 174.700 -0.023 0.000 1.035 32 T CA -0.134 61.958 62.100 -0.014 0.000 0.950 32 T CB 0.339 69.202 68.868 -0.009 0.000 0.984 32 T HN -0.003 8.229 8.240 -0.014 0.000 0.486 33 V N 8.771 128.671 119.914 -0.024 0.000 2.320 33 V HA -0.033 4.060 4.120 -0.045 0.000 0.265 33 V C -0.653 175.422 176.094 -0.031 0.000 1.048 33 V CA -0.354 61.926 62.300 -0.034 0.000 0.865 33 V CB -0.198 31.607 31.823 -0.030 0.000 1.043 33 V HN 0.392 8.571 8.190 -0.018 0.000 0.474 34 L N 9.072 130.270 121.223 -0.041 0.000 2.417 34 L HA 0.004 4.335 4.340 -0.016 0.000 0.268 34 L C -0.425 176.424 176.870 -0.035 0.000 1.158 34 L CA 0.189 55.011 54.840 -0.030 0.000 0.819 34 L CB 0.528 42.571 42.059 -0.026 0.000 1.112 34 L HN 0.595 8.791 8.230 -0.056 0.000 0.458 35 K N -0.024 120.366 120.400 -0.016 0.000 2.185 35 K HA 0.334 4.765 4.320 -0.024 -0.125 0.240 35 K C -0.360 176.239 176.600 -0.001 0.000 0.983 35 K CA -2.670 53.608 56.287 -0.014 0.000 0.873 35 K CB 2.552 35.048 32.500 -0.007 0.000 1.118 35 K HN -0.155 8.091 8.250 -0.006 0.000 0.441 36 R N 1.364 121.864 120.500 -0.000 0.000 2.570 36 R HA -0.569 3.898 4.340 0.025 -0.111 0.277 36 R C 0.903 177.214 176.300 0.018 0.000 1.039 36 R CA 2.277 58.386 56.100 0.014 0.000 1.065 36 R CB -0.071 30.236 30.300 0.010 0.000 0.964 36 R HN 0.563 9.288 8.270 -0.008 -0.460 0.428 37 G N 6.220 115.037 108.800 0.028 0.000 2.213 37 G HA2 -0.404 3.571 3.960 0.024 0.000 0.236 37 G HA3 -0.404 3.567 3.960 0.017 0.000 0.236 37 G C -0.231 174.685 174.900 0.025 0.000 0.991 37 G CA -0.434 44.681 45.100 0.024 0.000 0.629 37 G HN 0.560 8.760 8.290 0.038 0.113 0.517 38 T N 4.573 119.145 114.554 0.030 0.000 2.792 38 T HA -0.324 4.040 4.350 0.024 0.000 0.286 38 T C -0.764 173.958 174.700 0.037 0.000 0.970 38 T CA 1.801 63.920 62.100 0.032 0.000 1.187 38 T CB 0.348 69.238 68.868 0.036 0.000 0.915 38 T HN -0.511 7.664 8.240 0.031 0.083 0.529 39 M N 9.487 129.103 119.600 0.027 0.000 2.120 39 M HA 0.204 4.805 4.480 0.026 -0.105 0.354 39 M C -1.472 174.842 176.300 0.025 0.000 1.287 39 M CA 0.402 55.716 55.300 0.024 0.000 1.103 39 M CB 1.498 34.108 32.600 0.016 0.000 1.623 39 M HN 0.406 8.710 8.290 0.022 0.000 0.471 40 I N 6.739 127.324 120.570 0.025 0.000 2.412 40 I HA 0.527 4.882 4.170 0.021 -0.172 0.279 40 I C -1.535 174.587 176.117 0.009 0.000 1.063 40 I CA -1.376 59.936 61.300 0.020 0.000 1.193 40 I CB -0.170 37.846 38.000 0.027 0.000 1.370 40 I HN 0.790 8.909 8.210 0.025 0.107 0.479 41 R N 6.578 127.082 120.500 0.007 0.000 2.604 41 R HA 0.277 4.617 4.340 0.000 0.000 0.287 41 R C -0.098 176.203 176.300 0.001 0.000 0.970 41 R CA -1.958 54.143 56.100 0.003 0.000 0.946 41 R CB 1.291 31.593 30.300 0.004 0.000 1.127 41 R HN -0.151 8.125 8.270 0.010 0.000 0.473 42 G N 0.969 109.768 108.800 -0.002 0.000 2.255 42 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.239 42 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.239 42 G C -1.014 173.883 174.900 -0.004 0.000 1.083 42 G CA 0.084 45.182 45.100 -0.002 0.000 0.826 42 G HN 0.230 8.424 8.290 -0.003 0.094 0.493 43 I N -4.664 115.901 120.570 -0.008 0.000 2.797 43 I HA 0.852 5.178 4.170 -0.010 -0.162 0.310 43 I C -1.690 174.419 176.117 -0.014 0.000 0.990 43 I CA -2.277 59.016 61.300 -0.013 0.000 1.228 43 I CB 2.175 40.162 38.000 -0.021 0.000 1.406 43 I HN 0.324 8.416 8.210 -0.009 0.112 0.534 44 R N -0.833 119.658 120.500 -0.015 0.000 2.799 44 R HA 0.386 4.863 4.340 -0.014 -0.145 0.270 44 R C -1.601 174.688 176.300 -0.018 0.000 1.010 44 R CA -2.159 53.933 56.100 -0.014 0.000 0.916 44 R CB 2.887 33.181 30.300 -0.010 0.000 1.228 44 R HN 0.675 8.823 8.270 -0.016 0.113 0.469 45 L N 1.584 122.797 121.223 -0.017 0.000 2.436 45 L HA 0.079 4.405 4.340 -0.024 0.000 0.265 45 L C 0.722 177.582 176.870 -0.016 0.000 1.168 45 L CA 0.324 55.152 54.840 -0.019 0.000 0.815 45 L CB 0.312 42.361 42.059 -0.017 0.000 1.109 45 L HN 0.476 8.697 8.230 -0.015 0.000 0.462 46 T N -1.215 113.329 114.554 -0.017 0.000 2.644 46 T HA 0.275 4.618 4.350 -0.011 0.000 0.253 46 T C -0.174 174.519 174.700 -0.011 0.000 0.910 46 T CA -2.025 60.067 62.100 -0.013 0.000 1.066 46 T CB 1.518 70.377 68.868 -0.014 0.000 1.484 46 T HN 0.113 8.340 8.240 -0.020 0.000 0.560 47 D N -1.542 118.853 120.400 -0.009 0.000 2.348 47 D HA 0.000 4.636 4.640 -0.007 0.000 0.216 47 D C -0.140 176.154 176.300 -0.009 0.000 0.970 47 D CA 1.651 55.647 54.000 -0.008 0.000 0.889 47 D CB 0.244 41.041 40.800 -0.005 0.000 0.912 47 D HN 0.098 8.463 8.370 -0.008 0.000 0.524 48 S N -0.155 115.538 115.700 -0.012 0.000 2.565 48 S HA 0.164 4.627 4.470 -0.012 0.000 0.290 48 S C -0.520 174.068 174.600 -0.020 0.000 1.150 48 S CA -0.444 57.747 58.200 -0.015 0.000 1.058 48 S CB 2.296 65.486 63.200 -0.017 0.000 1.032 48 S HN -0.547 7.687 8.310 -0.013 0.067 0.510 49 E N 1.358 121.547 120.200 -0.020 0.000 2.400 49 E HA -0.102 4.233 4.350 -0.024 0.000 0.195 49 E C 0.285 176.865 176.600 -0.032 0.000 1.012 49 E CA 2.111 58.497 56.400 -0.023 0.000 0.875 49 E CB 0.660 30.349 29.700 -0.018 0.000 0.859 49 E HN 0.473 8.823 8.360 -0.016 0.000 0.498 50 D N -2.327 118.054 120.400 -0.033 0.000 2.367 50 D HA 0.002 4.614 4.640 -0.047 0.000 0.207 50 D C -0.461 175.801 176.300 -0.064 0.000 1.034 50 D CA 2.394 56.368 54.000 -0.043 0.000 0.861 50 D CB 0.677 41.461 40.800 -0.028 0.000 0.943 50 D HN 0.086 8.386 8.370 -0.026 0.054 0.515 51 E N -3.537 116.630 120.200 -0.055 0.000 2.288 51 E HA 0.774 5.203 4.350 -0.095 -0.137 0.268 51 E C -0.995 175.570 176.600 -0.058 0.000 0.885 51 E CA -1.055 55.307 56.400 -0.064 0.000 0.767 51 E CB 3.984 33.662 29.700 -0.037 0.000 1.220 51 E HN -0.471 7.813 8.360 -0.041 0.051 0.427 52 I N -2.852 117.677 120.570 -0.069 0.000 3.042 52 I HA 0.637 4.851 4.170 -0.039 -0.067 0.310 52 I C -2.241 173.853 176.117 -0.038 0.000 1.117 52 I CA -2.239 59.030 61.300 -0.052 0.000 1.003 52 I CB 4.911 42.875 38.000 -0.060 0.000 1.228 52 I HN 1.124 9.178 8.210 -0.091 0.102 0.443 53 E N 1.318 121.503 120.200 -0.024 0.000 2.165 53 E HA 0.639 5.160 4.350 -0.010 -0.177 0.266 53 E C -0.877 175.717 176.600 -0.010 0.000 0.889 53 E CA -2.135 54.257 56.400 -0.013 0.000 0.756 53 E CB 3.513 33.209 29.700 -0.007 0.000 1.131 53 E HN 0.413 8.759 8.360 -0.024 0.000 0.411 54 G N 4.311 113.109 108.800 -0.004 0.000 3.243 54 G HA2 0.516 4.617 3.960 -0.004 0.000 0.248 54 G HA3 0.516 4.475 3.960 -0.002 0.000 0.248 54 G C -3.168 171.736 174.900 0.007 0.000 1.267 54 G CA -1.262 43.838 45.100 -0.001 0.000 0.906 54 G HN 0.948 9.238 8.290 0.000 0.000 0.592 55 R N -3.245 117.261 120.500 0.009 0.000 2.668 55 R HA 0.733 5.203 4.340 0.014 -0.121 0.272 55 R C -1.845 174.464 176.300 0.016 0.000 1.019 55 R CA -1.337 54.770 56.100 0.012 0.000 0.894 55 R CB 3.783 34.087 30.300 0.008 0.000 1.228 55 R HN -0.112 8.163 8.270 0.008 0.000 0.460 56 T N -2.249 112.316 114.554 0.018 0.000 2.807 56 T HA 0.428 4.789 4.350 0.019 0.000 0.277 56 T C -0.067 174.641 174.700 0.014 0.000 1.006 56 T CA -2.899 59.212 62.100 0.019 0.000 1.006 56 T CB 2.453 71.336 68.868 0.025 0.000 1.274 56 T HN 0.498 8.621 8.240 0.017 0.127 0.569 57 D N -0.558 119.850 120.400 0.013 0.000 2.144 57 D HA -0.199 4.447 4.640 0.009 0.000 0.199 57 D C 0.434 176.740 176.300 0.009 0.000 0.984 57 D CA 2.666 56.672 54.000 0.010 0.000 0.834 57 D CB 0.307 41.113 40.800 0.009 0.000 0.955 57 D HN 0.223 8.602 8.370 0.015 0.000 0.465 58 K N -2.771 117.635 120.400 0.010 0.000 2.287 58 K HA 0.047 4.372 4.320 0.008 0.000 0.199 58 K C 0.456 177.062 176.600 0.010 0.000 1.061 58 K CA 0.500 56.792 56.287 0.009 0.000 0.976 58 K CB 1.880 34.385 32.500 0.008 0.000 0.898 58 K HN -0.567 7.673 8.250 0.013 0.018 0.492 59 I N 2.727 123.305 120.570 0.014 0.000 2.371 59 I HA 0.171 4.349 4.170 0.013 0.000 0.282 59 I C -1.716 174.410 176.117 0.016 0.000 1.031 59 I CA -2.866 58.443 61.300 0.015 0.000 1.180 59 I CB -0.961 37.051 38.000 0.020 0.000 1.336 59 I HN 0.360 8.580 8.210 0.016 0.000 0.467 60 K N 8.598 129.005 120.400 0.012 0.000 2.123 60 K HA 0.078 4.405 4.320 0.012 0.000 0.259 60 K C 0.336 176.942 176.600 0.011 0.000 0.960 60 K CA -1.005 55.288 56.287 0.011 0.000 0.872 60 K CB 0.483 32.988 32.500 0.008 0.000 1.079 60 K HN 0.259 8.516 8.250 0.011 0.000 0.440 61 G N 0.774 109.580 108.800 0.009 0.000 2.324 61 G HA2 -0.302 3.695 3.960 0.006 0.000 0.292 61 G HA3 -0.302 3.662 3.960 0.007 0.000 0.292 61 G C -0.620 174.286 174.900 0.011 0.000 1.079 61 G CA 0.417 45.522 45.100 0.008 0.000 1.026 61 G HN 0.013 8.308 8.290 0.009 0.000 0.506 62 L N -4.014 117.218 121.223 0.015 0.000 2.346 62 L HA 0.616 4.968 4.340 0.019 0.000 0.276 62 L C -1.880 175.002 176.870 0.019 0.000 1.006 62 L CA -1.722 53.131 54.840 0.022 0.000 0.817 62 L CB 2.161 44.239 42.059 0.032 0.000 1.272 62 L HN -0.454 7.785 8.230 0.015 0.000 0.421 63 V N 3.749 123.674 119.914 0.019 0.000 2.406 63 V HA 0.311 4.590 4.120 0.000 -0.159 0.272 63 V C -0.395 175.712 176.094 0.022 0.000 1.043 63 V CA 0.216 62.522 62.300 0.011 0.000 0.915 63 V CB 0.207 32.035 31.823 0.008 0.000 0.988 63 V HN 0.210 8.413 8.190 0.021 0.000 0.466 64 L N 7.693 128.915 121.223 -0.001 0.000 2.388 64 L HA 0.445 4.822 4.340 0.061 0.000 0.264 64 L C -1.599 175.200 176.870 -0.118 0.000 0.998 64 L CA -1.740 53.098 54.840 -0.004 0.000 0.817 64 L CB 5.036 47.115 42.059 0.033 0.000 1.338 64 L HN 1.086 9.196 8.230 -0.024 0.105 0.414 65 R N 0.488 120.909 120.500 -0.132 0.000 2.489 65 R HA 0.010 4.429 4.340 -0.142 -0.164 0.287 65 R C 0.708 176.695 176.300 -0.523 0.000 1.053 65 R CA 0.243 56.213 56.100 -0.216 0.000 1.036 65 R CB -0.087 30.169 30.300 -0.072 0.000 0.966 65 R HN 0.516 8.787 8.270 0.002 0.000 0.432 66 T N 2.213 116.560 114.554 -0.344 0.000 3.366 66 T HA -0.071 3.987 4.350 -0.486 0.000 0.249 66 T C 0.833 175.353 174.700 -0.300 0.000 1.028 66 T CA -0.235 61.653 62.100 -0.353 0.000 0.938 66 T CB -0.375 68.380 68.868 -0.188 0.000 1.046 66 T HN 0.822 8.820 8.240 -0.214 0.113 0.587 67 E N 1.071 121.079 120.200 -0.321 0.000 2.299 67 E HA -0.078 4.227 4.350 -0.075 0.000 0.193 67 E C 0.145 176.736 176.600 -0.016 0.000 0.998 67 E CA 2.050 58.386 56.400 -0.108 0.000 0.851 67 E CB 0.076 29.774 29.700 -0.003 0.000 0.795 67 E HN 0.425 8.391 8.360 -0.453 0.122 0.492 68 F N -7.506 112.444 119.950 -0.000 0.000 2.698 68 F HA 0.359 4.886 4.527 -0.000 0.000 0.304 68 F C -2.299 173.501 175.800 -0.000 0.000 1.108 68 F CA -2.516 55.484 58.000 -0.000 0.000 1.263 68 F CB 0.264 39.264 39.000 -0.000 0.000 1.013 68 F HN -0.875 6.931 8.300 -0.763 0.037 0.532 69 L N 0.379 121.525 121.223 -0.129 0.000 2.342 69 L HA 0.540 5.041 4.340 0.046 -0.134 0.271 69 L C -1.193 175.656 176.870 -0.034 0.000 1.008 69 L CA -1.360 53.436 54.840 -0.072 0.000 0.818 69 L CB 3.538 45.483 42.059 -0.191 0.000 1.296 69 L HN -0.952 6.974 8.230 -0.221 0.172 0.427 70 K N 0.971 121.370 120.400 -0.001 0.000 2.244 70 K HA 0.459 4.995 4.320 -0.008 -0.220 0.260 70 K C -0.857 175.739 176.600 -0.008 0.000 0.951 70 K CA -3.292 52.995 56.287 -0.001 0.000 0.826 70 K CB 3.199 35.708 32.500 0.015 0.000 1.108 70 K HN 0.703 8.849 8.250 0.017 0.114 0.433 71 K N 6.792 127.185 120.400 -0.012 0.000 2.453 71 K HA -0.287 4.145 4.320 -0.015 -0.121 0.280 71 K C -0.703 175.895 176.600 -0.004 0.000 1.045 71 K CA 0.957 57.237 56.287 -0.012 0.000 1.059 71 K CB -0.127 32.366 32.500 -0.012 0.000 0.901 71 K HN 0.508 8.893 8.250 -0.014 -0.143 0.475 72 A N 6.287 129.106 122.820 -0.003 0.000 2.246 72 A HA 0.146 4.468 4.320 0.004 0.000 0.291 72 A C -0.498 177.086 177.584 0.000 0.000 1.103 72 A CA -0.269 51.769 52.037 0.001 0.000 0.844 72 A CB 1.563 20.566 19.000 0.004 0.000 1.136 72 A HN 0.380 8.410 8.150 -0.005 0.117 0.500 73 G N -0.371 108.430 108.800 0.002 0.000 4.886 73 G HA2 -0.287 3.674 3.960 0.002 0.000 0.305 73 G HA3 -0.287 3.673 3.960 0.000 0.000 0.305 73 G C -0.408 174.493 174.900 0.001 0.000 1.483 73 G CA 1.064 46.164 45.100 0.001 0.000 1.029 73 G HN 0.510 8.802 8.290 0.003 0.000 0.746 74 S N 0.000 115.700 115.700 -0.000 0.000 0.000 74 S HA 0.000 4.470 4.470 0.000 0.000 0.000 74 S CA 0.000 58.200 58.200 -0.001 0.000 0.000 74 S CB 0.000 63.200 63.200 -0.001 0.000 0.000 74 S HN 0.000 8.309 8.310 -0.001 0.000 0.000