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 2yrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAL LCYNRGCGQR FDPETNSDDA CTYHPGVPVF HDALKGWSCC DATA SEQUENCE KRRTTDFSDF LSIVGCTKGR HNSEK 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 -0.004 0.000 0.000 1 G C 0.000 174.897 174.900 -0.005 0.000 0.000 1 G CA 0.000 45.097 45.100 -0.004 0.000 0.000 2 S N 2.875 118.572 115.700 -0.005 0.000 2.629 2 S HA 0.079 4.546 4.470 -0.006 0.000 0.302 2 S C -0.529 174.067 174.600 -0.006 0.000 1.244 2 S CA 0.920 59.117 58.200 -0.005 0.000 1.098 2 S CB -0.241 62.956 63.200 -0.005 0.000 0.858 2 S HN -0.195 8.112 8.310 -0.004 0.000 0.502 3 S N 2.676 118.371 115.700 -0.007 0.000 2.560 3 S HA 0.052 4.516 4.470 -0.009 0.000 0.283 3 S C -1.337 173.257 174.600 -0.010 0.000 1.141 3 S CA 0.149 58.344 58.200 -0.008 0.000 0.902 3 S CB 1.229 64.424 63.200 -0.008 0.000 1.104 3 S HN -0.205 8.101 8.310 -0.007 0.000 0.454 4 G N 2.387 111.180 108.800 -0.012 0.000 3.748 4 G HA2 0.012 3.964 3.960 -0.014 0.000 0.292 4 G HA3 0.012 3.964 3.960 -0.013 0.000 0.292 4 G C -1.347 173.543 174.900 -0.017 0.000 3.340 4 G CA 0.230 45.322 45.100 -0.014 0.000 0.603 4 G HN 0.087 8.370 8.290 -0.012 0.000 0.290 5 S N 2.497 118.187 115.700 -0.018 0.000 2.571 5 S HA 0.472 4.928 4.470 -0.023 0.000 0.284 5 S C -0.854 173.731 174.600 -0.026 0.000 1.128 5 S CA 0.033 58.220 58.200 -0.022 0.000 0.970 5 S CB 1.549 64.738 63.200 -0.019 0.000 1.039 5 S HN 0.006 8.305 8.310 -0.017 0.000 0.485 6 S N 3.392 119.072 115.700 -0.032 0.000 2.751 6 S HA 0.224 4.673 4.470 -0.034 0.000 0.310 6 S C -0.435 174.138 174.600 -0.045 0.000 1.128 6 S CA -0.435 57.742 58.200 -0.039 0.000 0.931 6 S CB 0.791 63.962 63.200 -0.047 0.000 1.177 6 S HN -0.117 8.173 8.310 -0.034 0.000 0.530 7 G N 0.473 109.241 108.800 -0.053 0.000 5.542 7 G HA2 0.141 4.065 3.960 -0.060 0.000 0.207 7 G HA3 0.141 4.074 3.960 -0.045 0.000 0.207 7 G C -0.983 173.875 174.900 -0.070 0.000 0.764 7 G CA 0.818 45.885 45.100 -0.056 0.000 0.692 7 G HN 0.376 8.634 8.290 -0.054 0.000 0.330 8 M N -3.557 115.988 119.600 -0.090 0.000 2.327 8 M HA 0.212 4.629 4.480 -0.104 0.000 0.365 8 M C -1.376 174.811 176.300 -0.189 0.000 0.992 8 M CA -0.982 54.250 55.300 -0.112 0.000 0.985 8 M CB 0.935 33.487 32.600 -0.081 0.000 1.673 8 M HN -0.695 7.542 8.290 -0.089 0.000 0.586 9 A N 3.111 125.811 122.820 -0.199 0.000 2.544 9 A HA 0.153 4.468 4.320 -0.353 -0.207 0.301 9 A C -0.946 176.396 177.584 -0.403 0.000 1.368 9 A CA -0.439 51.421 52.037 -0.295 0.000 1.045 9 A CB -0.424 18.455 19.000 -0.201 0.000 1.129 9 A HN -0.372 7.689 8.150 -0.149 0.000 0.540 10 L N 2.552 123.339 121.223 -0.727 0.000 2.349 10 L HA 0.145 4.256 4.340 -0.382 0.000 0.275 10 L C -0.534 175.914 176.870 -0.704 0.000 1.115 10 L CA -1.033 53.361 54.840 -0.743 0.000 0.820 10 L CB 1.093 42.619 42.059 -0.888 0.000 1.135 10 L HN 0.078 7.760 8.230 -0.913 0.000 0.445 11 L N 2.944 124.017 121.223 -0.250 0.000 2.361 11 L HA 0.122 4.377 4.340 -0.143 0.000 0.278 11 L C -0.844 176.019 176.870 -0.012 0.000 1.113 11 L CA -0.906 53.837 54.840 -0.163 0.000 0.849 11 L CB 0.163 42.072 42.059 -0.249 0.000 1.155 11 L HN -0.194 7.939 8.230 -0.162 0.000 0.452 12 C N 7.973 127.361 119.300 0.147 0.000 2.644 12 C HA 0.084 4.922 4.460 0.370 -0.156 0.417 12 C C -0.135 174.733 174.990 -0.204 0.000 1.304 12 C CA -0.022 59.088 59.018 0.153 0.000 2.035 12 C CB -0.537 27.307 27.740 0.174 0.000 2.673 12 C HN 0.722 8.915 8.230 0.135 0.118 0.602 13 Y N 5.076 125.396 120.300 0.033 0.000 2.699 13 Y HA 0.107 4.673 4.550 0.027 0.000 0.282 13 Y C -1.748 174.108 175.900 -0.074 0.000 1.058 13 Y CA -0.942 57.157 58.100 -0.001 0.000 1.194 13 Y CB -0.308 38.159 38.460 0.012 0.000 1.193 13 Y HN 0.579 8.847 8.280 0.146 0.100 0.562 14 N N 0.815 119.485 118.700 -0.051 0.000 2.408 14 N HA 0.179 4.839 4.740 -0.133 0.000 0.280 14 N C -0.629 174.869 175.510 -0.021 0.000 1.002 14 N CA -0.911 52.042 53.050 -0.161 0.000 0.907 14 N CB 1.702 39.837 38.487 -0.588 0.000 1.161 14 N HN -0.638 7.639 8.380 -0.067 0.063 0.488 15 R N 2.974 123.500 120.500 0.043 0.000 2.485 15 R HA -0.340 4.061 4.340 0.103 0.000 0.304 15 R C 0.792 177.031 176.300 -0.102 0.000 0.934 15 R CA 2.018 58.140 56.100 0.038 0.000 1.102 15 R CB -0.146 30.211 30.300 0.095 0.000 0.906 15 R HN 0.822 9.131 8.270 0.065 0.000 0.407 16 G N 3.311 112.071 108.800 -0.067 0.000 2.259 16 G HA2 -0.306 3.614 3.960 -0.067 0.000 0.217 16 G HA3 -0.306 3.563 3.960 -0.152 0.000 0.217 16 G C -0.487 174.367 174.900 -0.077 0.000 1.001 16 G CA 0.264 45.306 45.100 -0.096 0.000 0.627 16 G HN 0.336 8.634 8.290 0.012 0.000 0.501 17 C N 1.384 120.658 119.300 -0.045 0.000 2.877 17 C HA 0.129 4.576 4.460 -0.023 0.000 0.273 17 C C 0.246 175.232 174.990 -0.006 0.000 1.717 17 C CA 0.750 59.758 59.018 -0.017 0.000 1.786 17 C CB 1.288 29.030 27.740 0.003 0.000 1.687 17 C HN 0.258 8.281 8.230 -0.033 0.187 0.748 18 G N -0.205 108.583 108.800 -0.019 0.000 2.280 18 G HA2 -0.403 3.689 3.960 -0.113 0.000 0.282 18 G HA3 -0.403 3.536 3.960 -0.034 0.000 0.282 18 G C -0.876 173.990 174.900 -0.056 0.000 1.000 18 G CA 1.244 46.310 45.100 -0.056 0.000 0.751 18 G HN -0.236 8.040 8.290 -0.023 0.000 0.515 19 Q N -2.190 117.608 119.800 -0.005 0.000 2.195 19 Q HA 0.098 4.420 4.340 -0.029 0.000 0.250 19 Q C -0.340 175.671 176.000 0.019 0.000 0.988 19 Q CA -1.655 54.148 55.803 -0.000 0.000 0.911 19 Q CB 2.406 31.157 28.738 0.022 0.000 1.258 19 Q HN -0.296 7.921 8.270 0.031 0.072 0.475 20 R N -2.056 118.426 120.500 -0.030 0.000 2.652 20 R HA 0.251 4.682 4.340 -0.076 -0.137 0.271 20 R C 0.162 176.419 176.300 -0.072 0.000 1.129 20 R CA -0.282 55.772 56.100 -0.076 0.000 1.200 20 R CB 1.376 31.598 30.300 -0.131 0.000 1.146 20 R HN 0.247 8.492 8.270 -0.042 0.000 0.581 21 F N -5.314 114.437 119.950 -0.332 0.000 2.842 21 F HA 0.162 4.458 4.527 -0.384 0.000 0.319 21 F C -3.349 172.318 175.800 -0.222 0.000 1.159 21 F CA -0.785 56.949 58.000 -0.444 0.000 0.902 21 F CB 1.276 39.620 39.000 -1.094 0.000 1.311 21 F HN -0.008 7.991 8.300 -0.502 0.000 0.453 22 D N -0.059 120.326 120.400 -0.026 0.000 2.256 22 D HA 0.673 5.187 4.640 -0.211 0.000 0.240 22 D C -0.812 175.564 176.300 0.127 0.000 1.062 22 D CA -3.399 50.569 54.000 -0.054 0.000 0.832 22 D CB 1.213 42.003 40.800 -0.017 0.000 1.135 22 D HN 0.308 8.743 8.370 0.107 0.000 0.484 23 P HA -0.157 4.448 4.420 0.308 0.000 0.216 23 P C 0.070 177.431 177.300 0.102 0.000 1.153 23 P CA 1.686 64.873 63.100 0.145 0.000 0.844 23 P CB 0.626 32.359 31.700 0.055 0.000 0.787 24 E N -4.478 115.751 120.200 0.048 0.000 2.472 24 E HA -0.190 4.183 4.350 0.039 0.000 0.200 24 E C 0.274 176.902 176.600 0.047 0.000 1.046 24 E CA 1.598 58.021 56.400 0.037 0.000 0.871 24 E CB -0.846 28.863 29.700 0.015 0.000 0.806 24 E HN 0.410 8.782 8.360 0.020 0.000 0.533 25 T N -3.768 110.827 114.554 0.069 0.000 2.954 25 T HA -0.051 4.331 4.350 0.053 0.000 0.252 25 T C 0.481 175.244 174.700 0.105 0.000 0.983 25 T CA -1.049 61.093 62.100 0.071 0.000 0.941 25 T CB 1.694 70.596 68.868 0.058 0.000 1.141 25 T HN -0.827 7.263 8.240 0.087 0.202 0.500 26 N N 2.363 121.162 118.700 0.166 0.000 2.294 26 N HA -0.220 4.664 4.740 0.239 0.000 0.248 26 N C -0.861 174.709 175.510 0.100 0.000 1.242 26 N CA 1.649 54.818 53.050 0.199 0.000 0.848 26 N CB 0.575 39.232 38.487 0.283 0.000 1.084 26 N HN -0.101 8.181 8.380 0.181 0.206 0.457 27 S N 2.039 117.775 115.700 0.060 0.000 2.607 27 S HA 0.241 4.724 4.470 0.021 0.000 0.273 27 S C -0.783 173.802 174.600 -0.025 0.000 1.148 27 S CA -1.204 57.006 58.200 0.017 0.000 0.833 27 S CB 3.852 67.063 63.200 0.018 0.000 1.130 27 S HN 0.092 8.444 8.310 0.069 0.000 0.470 28 D N -0.237 120.148 120.400 -0.025 0.000 2.384 28 D HA -0.243 4.283 4.640 -0.047 0.085 0.222 28 D C -0.973 175.292 176.300 -0.058 0.000 0.976 28 D CA 2.317 56.292 54.000 -0.040 0.000 0.915 28 D CB -0.273 40.511 40.800 -0.027 0.000 0.896 28 D HN 0.428 8.790 8.370 -0.013 0.000 0.523 29 D N -6.010 114.358 120.400 -0.053 0.000 2.819 29 D HA 0.062 4.652 4.640 -0.083 0.000 0.326 29 D C -1.601 174.665 176.300 -0.056 0.000 1.408 29 D CA -0.885 53.078 54.000 -0.062 0.000 0.811 29 D CB -1.150 39.623 40.800 -0.044 0.000 1.148 29 D HN -0.443 7.814 8.370 -0.036 0.092 0.457 30 A N -1.676 121.101 122.820 -0.073 0.000 2.312 30 A HA 0.165 4.489 4.320 0.007 0.000 0.215 30 A C -1.513 175.996 177.584 -0.126 0.000 1.256 30 A CA -0.083 51.942 52.037 -0.019 0.000 0.966 30 A CB 2.087 21.136 19.000 0.082 0.000 1.053 30 A HN -0.225 7.861 8.150 -0.106 0.000 0.510 31 C N 0.558 119.615 119.300 -0.405 0.000 2.322 31 C HA 0.252 4.236 4.460 -0.793 0.000 0.324 31 C C -1.663 173.164 174.990 -0.272 0.000 1.284 31 C CA -1.032 57.552 59.018 -0.724 0.000 1.606 31 C CB 0.398 27.404 27.740 -1.223 0.000 2.251 31 C HN -0.235 7.818 8.230 -0.296 0.000 0.502 32 T N 11.766 126.200 114.554 -0.199 0.000 2.963 32 T HA 0.839 5.275 4.350 -0.291 -0.261 0.343 32 T C -1.132 173.422 174.700 -0.243 0.000 1.146 32 T CA -0.912 61.051 62.100 -0.229 0.000 1.016 32 T CB 0.333 69.073 68.868 -0.212 0.000 1.046 32 T HN 0.502 8.632 8.240 -0.183 0.000 0.496 33 Y N 3.513 123.551 120.300 -0.437 0.000 2.773 33 Y HA 0.308 4.525 4.550 -0.555 0.000 0.323 33 Y C -2.673 172.816 175.900 -0.684 0.000 1.183 33 Y CA -2.873 54.923 58.100 -0.507 0.000 1.144 33 Y CB 1.457 39.726 38.460 -0.317 0.000 1.340 33 Y HN -0.422 7.506 8.280 -0.586 0.000 0.531 34 H N -0.509 118.357 119.070 -0.340 0.000 2.685 34 H HA 0.595 4.856 4.556 -0.492 0.000 0.307 34 H C -1.629 173.584 175.328 -0.193 0.000 1.017 34 H CA -2.665 53.087 56.048 -0.493 0.000 1.237 34 H CB 1.662 30.797 29.762 -1.045 0.000 1.409 34 H HN 0.554 8.736 8.280 -0.163 0.000 0.488 35 P HA -0.033 4.525 4.420 0.229 0.000 0.239 35 P C -0.529 176.845 177.300 0.123 0.000 1.184 35 P CA 0.159 63.308 63.100 0.081 0.000 0.760 35 P CB -0.002 31.684 31.700 -0.023 0.000 0.884 36 G N -1.482 107.416 108.800 0.163 0.000 2.849 36 G HA2 0.130 4.195 3.960 0.175 0.000 0.174 36 G HA3 0.130 4.247 3.960 0.261 0.000 0.174 36 G C -2.278 172.866 174.900 0.406 0.000 1.370 36 G CA -1.244 44.003 45.100 0.246 0.000 1.040 36 G HN -0.571 7.680 8.290 0.124 0.113 0.582 37 V N -6.189 113.987 119.914 0.437 0.000 3.078 37 V HA 0.454 4.887 4.120 0.522 0.000 0.311 37 V C -2.495 173.567 176.094 -0.052 0.000 1.138 37 V CA -4.530 57.967 62.300 0.327 0.000 1.007 37 V CB 2.784 34.667 31.823 0.100 0.000 1.045 37 V HN -0.336 8.058 8.190 0.339 0.000 0.432 38 P HA 0.329 3.875 4.420 -1.777 -0.192 0.271 38 P C -1.315 175.381 177.300 -1.006 0.000 1.233 38 P CA -0.387 62.047 63.100 -1.110 0.000 0.764 38 P CB -0.316 31.004 31.700 -0.634 0.000 0.825 39 V N 3.293 122.621 119.914 -0.976 0.000 2.815 39 V HA 0.411 3.819 4.120 -1.186 0.000 0.314 39 V C -2.205 173.267 176.094 -1.036 0.000 1.064 39 V CA -2.625 59.085 62.300 -0.984 0.000 0.952 39 V CB 3.184 34.779 31.823 -0.380 0.000 1.020 39 V HN 0.814 8.399 8.190 -0.802 0.124 0.439 40 F N 2.978 122.769 119.950 -0.264 0.000 2.771 40 F HA 0.549 4.983 4.527 -0.420 -0.159 0.365 40 F C -1.286 174.403 175.800 -0.185 0.000 1.169 40 F CA -2.450 55.366 58.000 -0.306 0.000 1.093 40 F CB 1.096 39.938 39.000 -0.264 0.000 1.363 40 F HN 0.240 8.131 8.300 -0.682 0.000 0.496 41 H N -0.439 118.659 119.070 0.047 0.000 2.529 41 H HA 0.332 4.904 4.556 0.027 0.000 0.348 41 H C 0.035 175.380 175.328 0.027 0.000 1.079 41 H CA -2.221 53.840 56.048 0.023 0.000 1.198 41 H CB 1.624 31.382 29.762 -0.006 0.000 1.521 41 H HN 0.058 7.887 8.280 -0.751 0.000 0.514 42 D N 5.917 126.420 120.400 0.172 0.000 2.708 42 D HA -0.441 4.246 4.640 0.077 0.000 0.236 42 D C -0.576 175.767 176.300 0.071 0.000 1.146 42 D CA 0.964 55.035 54.000 0.118 0.000 0.662 42 D CB -2.174 38.716 40.800 0.149 0.000 1.059 42 D HN 0.819 9.275 8.370 0.143 0.000 0.428 43 A N -7.080 115.757 122.820 0.028 0.000 3.153 43 A HA -0.412 3.887 4.320 -0.034 0.000 0.265 43 A C -0.886 176.685 177.584 -0.022 0.000 1.212 43 A CA 1.375 53.406 52.037 -0.009 0.000 1.018 43 A CB -0.645 18.354 19.000 -0.002 0.000 1.130 43 A HN 0.337 8.498 8.150 0.034 0.010 0.873 44 L N -2.316 118.876 121.223 -0.052 0.000 2.287 44 L HA 0.153 4.611 4.340 -0.028 -0.135 0.280 44 L C -0.381 176.333 176.870 -0.260 0.000 1.055 44 L CA -1.548 53.225 54.840 -0.111 0.000 0.863 44 L CB -0.485 41.554 42.059 -0.034 0.000 1.245 44 L HN -0.210 7.775 8.230 -0.033 0.226 0.432 45 K N 3.950 124.296 120.400 -0.090 0.000 2.312 45 K HA 0.680 5.211 4.320 -0.040 -0.235 0.287 45 K C 0.181 176.844 176.600 0.105 0.000 1.062 45 K CA -0.279 55.977 56.287 -0.051 0.000 0.934 45 K CB 0.380 32.728 32.500 -0.253 0.000 1.027 45 K HN 0.048 8.278 8.250 -0.033 0.000 0.478 46 G N 2.608 111.387 108.800 -0.035 0.000 2.896 46 G HA2 0.671 4.797 3.960 0.276 0.000 0.247 46 G HA3 0.671 4.677 3.960 0.077 0.000 0.247 46 G C -2.702 172.036 174.900 -0.271 0.000 1.187 46 G CA -0.075 45.058 45.100 0.054 0.000 0.837 46 G HN 0.637 8.672 8.290 -0.234 0.115 0.559 47 W N -3.161 118.120 121.300 -0.031 0.000 3.127 47 W HA 0.747 5.617 4.660 -0.046 -0.238 0.330 47 W C 0.518 177.024 176.519 -0.022 0.000 1.187 47 W CA -1.129 56.177 57.345 -0.066 0.000 1.198 47 W CB 3.437 32.775 29.460 -0.203 0.000 1.408 47 W HN -0.269 8.064 8.180 0.256 0.000 0.529 48 S N 1.528 117.350 115.700 0.203 0.000 2.720 48 S HA -0.030 4.507 4.470 0.111 0.000 0.222 48 S C 0.115 174.794 174.600 0.131 0.000 0.958 48 S CA 1.423 59.701 58.200 0.129 0.000 0.943 48 S CB -0.277 62.971 63.200 0.079 0.000 0.779 48 S HN 0.286 8.720 8.310 0.207 0.000 0.526 49 C N -3.036 116.369 119.300 0.175 0.000 2.513 49 C HA 0.272 4.781 4.460 0.082 0.000 0.292 49 C C 0.299 175.341 174.990 0.088 0.000 1.359 49 C CA -0.292 58.795 59.018 0.115 0.000 1.778 49 C CB -0.134 27.674 27.740 0.114 0.000 2.180 49 C HN 0.339 8.604 8.230 0.260 0.121 0.509 50 C N -0.670 118.700 119.300 0.117 0.000 2.710 50 C HA 0.214 4.709 4.460 0.060 0.000 0.367 50 C C -0.359 174.691 174.990 0.100 0.000 1.315 50 C CA -2.687 56.385 59.018 0.090 0.000 1.764 50 C CB 2.618 30.415 27.740 0.096 0.000 2.182 50 C HN -0.633 7.694 8.230 0.161 0.000 0.491 51 K N -2.282 118.166 120.400 0.080 0.000 2.393 51 K HA -0.122 4.253 4.320 0.091 0.000 0.193 51 K C 0.152 176.813 176.600 0.102 0.000 1.026 51 K CA 0.072 56.409 56.287 0.083 0.000 1.064 51 K CB 0.267 32.800 32.500 0.056 0.000 0.833 51 K HN 0.126 8.415 8.250 0.064 0.000 0.521 52 R N 2.027 122.590 120.500 0.105 0.000 2.583 52 R HA -0.201 4.195 4.340 0.093 0.000 0.274 52 R C -1.256 175.128 176.300 0.140 0.000 0.998 52 R CA 0.860 57.027 56.100 0.111 0.000 1.081 52 R CB 0.301 30.667 30.300 0.109 0.000 0.940 52 R HN -0.493 7.783 8.270 0.099 0.054 0.413 53 R N 3.382 123.959 120.500 0.128 0.000 2.515 53 R HA 0.173 4.595 4.340 0.137 0.000 0.278 53 R C -1.267 175.100 176.300 0.112 0.000 1.107 53 R CA -0.107 56.070 56.100 0.129 0.000 0.945 53 R CB 2.687 33.080 30.300 0.155 0.000 1.219 53 R HN 0.276 8.611 8.270 0.109 0.000 0.434 54 T N 4.910 119.536 114.554 0.119 0.000 2.906 54 T HA 0.378 4.782 4.350 0.090 0.000 0.295 54 T C -0.989 173.766 174.700 0.092 0.000 1.061 54 T CA -2.362 59.804 62.100 0.109 0.000 1.000 54 T CB 2.606 71.551 68.868 0.128 0.000 1.103 54 T HN 0.193 8.515 8.240 0.137 0.000 0.486 55 T N 1.352 115.951 114.554 0.075 0.000 3.014 55 T HA 0.267 4.825 4.350 0.039 -0.185 0.250 55 T C -0.360 174.385 174.700 0.074 0.000 1.060 55 T CA -0.663 61.471 62.100 0.056 0.000 1.040 55 T CB 0.678 69.572 68.868 0.043 0.000 0.971 55 T HN 0.198 8.483 8.240 0.074 0.000 0.497 56 D N 3.809 124.266 120.400 0.095 0.000 2.393 56 D HA 0.046 4.753 4.640 0.111 0.000 0.232 56 D C 0.280 176.678 176.300 0.164 0.000 1.192 56 D CA -0.556 53.513 54.000 0.114 0.000 0.882 56 D CB 0.440 41.292 40.800 0.087 0.000 1.038 56 D HN -0.910 7.515 8.370 0.092 0.000 0.499 57 F N 9.041 129.010 119.950 0.032 0.000 2.204 57 F HA -0.473 4.062 4.527 0.014 0.000 0.301 57 F C 0.335 176.230 175.800 0.158 0.000 1.058 57 F CA 2.836 60.864 58.000 0.046 0.000 1.313 57 F CB 0.360 39.344 39.000 -0.026 0.000 1.051 57 F HN 0.155 8.611 8.300 0.260 0.000 0.505 58 S N -1.919 113.777 115.700 -0.006 0.000 2.345 58 S HA -0.334 3.988 4.470 -0.246 0.000 0.219 58 S C 1.871 176.445 174.600 -0.044 0.000 1.031 58 S CA 2.992 61.139 58.200 -0.089 0.000 0.984 58 S CB -0.351 62.860 63.200 0.018 0.000 0.874 58 S HN -0.348 8.112 8.310 0.136 -0.068 0.451 59 D N 1.673 122.095 120.400 0.036 0.000 2.123 59 D HA -0.271 4.386 4.640 0.028 0.000 0.196 59 D C 1.992 178.340 176.300 0.079 0.000 0.992 59 D CA 3.095 57.128 54.000 0.054 0.000 0.833 59 D CB -0.271 40.575 40.800 0.077 0.000 0.954 59 D HN -0.355 8.103 8.370 0.060 -0.052 0.455 60 F N 0.681 120.619 119.950 -0.021 0.000 2.091 60 F HA -0.388 4.195 4.527 0.093 0.000 0.299 60 F C 1.080 176.928 175.800 0.081 0.000 1.103 60 F CA 3.600 61.620 58.000 0.033 0.000 1.228 60 F CB 0.073 39.070 39.000 -0.005 0.000 0.984 60 F HN -0.361 8.069 8.300 0.231 0.009 0.477 61 L N -6.560 114.534 121.223 -0.216 0.000 2.552 61 L HA -0.179 3.887 4.340 -0.457 0.000 0.227 61 L C 0.711 177.493 176.870 -0.146 0.000 1.146 61 L CA 1.152 55.828 54.840 -0.273 0.000 0.858 61 L CB -0.827 41.121 42.059 -0.185 0.000 0.969 61 L HN -0.756 7.451 8.230 -0.039 0.000 0.451 62 S N -1.921 113.724 115.700 -0.092 0.000 2.499 62 S HA -0.009 4.435 4.470 -0.044 0.000 0.225 62 S C 0.198 174.787 174.600 -0.018 0.000 1.050 62 S CA 0.251 58.426 58.200 -0.042 0.000 0.928 62 S CB 1.846 65.035 63.200 -0.018 0.000 0.803 62 S HN -0.352 7.672 8.310 -0.078 0.239 0.506 63 I N 3.096 123.663 120.570 -0.005 0.000 3.353 63 I HA -0.373 3.828 4.170 0.052 0.000 0.323 63 I C 0.235 176.418 176.117 0.109 0.000 1.254 63 I CA 1.117 62.447 61.300 0.049 0.000 1.395 63 I CB -0.433 37.593 38.000 0.044 0.000 1.387 63 I HN -0.080 8.024 8.210 -0.023 0.092 0.504 64 V N 9.287 129.226 119.914 0.042 0.000 2.694 64 V HA -0.164 3.913 4.120 -0.071 0.000 0.306 64 V C -0.232 175.763 176.094 -0.165 0.000 1.054 64 V CA 0.867 63.140 62.300 -0.045 0.000 1.161 64 V CB 0.885 32.674 31.823 -0.057 0.000 0.916 64 V HN -0.022 8.185 8.190 0.028 0.000 0.490 65 G N 4.714 113.212 108.800 -0.504 0.000 2.464 65 G HA2 -0.234 2.081 3.960 -2.741 0.000 0.231 65 G HA3 -0.234 3.375 3.960 -0.861 -0.165 0.231 65 G C -0.263 174.277 174.900 -0.600 0.000 1.267 65 G CA 0.211 44.649 45.100 -1.103 0.000 0.863 65 G HN 0.179 8.251 8.290 -0.364 0.000 0.559 66 C N -0.696 118.271 119.300 -0.555 0.000 2.780 66 C HA 0.157 4.514 4.460 -0.172 0.000 0.267 66 C C 0.543 175.365 174.990 -0.280 0.000 1.266 66 C CA -1.405 57.473 59.018 -0.233 0.000 1.709 66 C CB 0.937 28.646 27.740 -0.052 0.000 1.975 66 C HN 0.296 8.021 8.230 -0.842 0.000 0.582 67 T N 3.626 117.909 114.554 -0.452 0.000 2.950 67 T HA 0.221 4.384 4.350 -0.312 0.000 0.288 67 T C -1.740 172.680 174.700 -0.466 0.000 1.035 67 T CA -0.187 61.635 62.100 -0.464 0.000 1.028 67 T CB 1.966 70.453 68.868 -0.636 0.000 1.109 67 T HN -0.357 7.468 8.240 -0.614 0.046 0.514 68 K N 0.726 120.925 120.400 -0.335 0.000 2.371 68 K HA 0.916 5.340 4.320 -0.241 -0.248 0.251 68 K C -0.756 175.761 176.600 -0.137 0.000 0.934 68 K CA -1.580 54.572 56.287 -0.224 0.000 0.798 68 K CB 3.504 35.913 32.500 -0.152 0.000 1.204 68 K HN 0.138 8.215 8.250 -0.288 0.000 0.427 69 G N 1.204 109.962 108.800 -0.071 0.000 2.435 69 G HA2 0.245 4.249 3.960 -0.037 0.000 0.296 69 G HA3 0.245 4.270 3.960 0.108 0.000 0.296 69 G C -2.976 171.851 174.900 -0.123 0.000 1.240 69 G CA 0.535 45.626 45.100 -0.014 0.000 0.872 69 G HN 0.410 8.629 8.290 -0.119 0.000 0.480 70 R N 1.007 121.423 120.500 -0.139 0.000 2.255 70 R HA 0.397 4.883 4.340 -0.255 -0.299 0.326 70 R C -0.514 175.527 176.300 -0.431 0.000 0.986 70 R CA -1.778 54.181 56.100 -0.237 0.000 0.847 70 R CB 1.211 31.447 30.300 -0.106 0.000 1.111 70 R HN 0.149 8.375 8.270 -0.074 0.000 0.452 71 H N 2.798 121.442 119.070 -0.710 0.000 3.152 71 H HA -0.351 3.782 4.556 -0.706 0.000 0.319 71 H C -0.012 174.868 175.328 -0.748 0.000 0.994 71 H CA 1.400 56.797 56.048 -1.085 0.000 1.370 71 H CB 0.429 28.654 29.762 -2.561 0.000 1.322 71 H HN 0.271 8.189 8.280 -0.782 -0.106 0.590 72 N N 4.027 122.551 118.700 -0.293 0.000 2.437 72 N HA 0.097 4.817 4.740 -0.032 0.000 0.243 72 N C 0.149 175.837 175.510 0.296 0.000 1.041 72 N CA -0.398 52.633 53.050 -0.033 0.000 0.940 72 N CB -0.030 38.399 38.487 -0.097 0.000 1.133 72 N HN -0.320 7.858 8.380 -0.338 0.000 0.506 73 S N 0.468 116.408 115.700 0.401 0.000 2.660 73 S HA -0.065 5.023 4.470 0.607 -0.254 0.223 73 S C -1.074 173.758 174.600 0.388 0.000 0.963 73 S CA 1.179 59.676 58.200 0.494 0.000 0.932 73 S CB 0.548 63.965 63.200 0.361 0.000 0.775 73 S HN -0.002 8.494 8.310 0.309 0.000 0.531 74 E N -0.381 119.948 120.200 0.215 0.000 2.314 74 E HA 0.140 4.275 4.350 -0.357 0.000 0.272 74 E C -1.323 175.087 176.600 -0.317 0.000 0.884 74 E CA -0.983 55.322 56.400 -0.159 0.000 0.753 74 E CB 2.923 32.577 29.700 -0.077 0.000 1.213 74 E HN -0.547 7.842 8.360 0.237 0.113 0.432 75 K N 0.000 120.007 120.400 -0.655 0.000 2.780 75 K HA 0.000 4.170 4.320 -0.250 0.000 0.191 75 K CA 0.000 56.054 56.287 -0.389 0.000 0.838 75 K CB 0.000 32.273 32.500 -0.378 0.000 1.064 75 K HN 0.000 7.790 8.250 -0.766 0.000 0.543