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 2hbp_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKSRLWVDRS GTFKVDAEFI GCAKGKIHLH KANGVKIAVA ADKLSNEDLA DATA SEQUENCE YVEKITGFSL EKFKAN 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 3 K HA 0.000 4.672 4.320 0.586 0.000 0.191 3 K C 0.000 176.764 176.600 0.273 0.000 0.988 3 K CA 0.000 56.465 56.287 0.296 0.000 0.838 3 K CB 0.000 32.582 32.500 0.137 0.000 1.064 4 K N 1.237 121.841 120.400 0.339 0.000 2.610 4 K HA 0.159 4.610 4.320 0.218 0.000 0.278 4 K C -2.018 174.723 176.600 0.236 0.000 0.964 4 K CA -0.431 55.992 56.287 0.227 0.000 0.859 4 K CB 3.649 36.230 32.500 0.135 0.000 1.434 4 K HN 0.511 9.066 8.250 0.508 0.000 0.410 5 S N 2.815 118.637 115.700 0.203 0.000 2.571 5 S HA -0.060 4.798 4.470 0.306 -0.204 0.297 5 S C -0.007 174.679 174.600 0.143 0.000 1.234 5 S CA 0.960 59.282 58.200 0.203 0.000 1.120 5 S CB -0.466 62.810 63.200 0.127 0.000 0.923 5 S HN 0.208 8.623 8.310 0.175 0.000 0.504 6 R N 2.667 123.275 120.500 0.181 0.000 2.947 6 R HA 0.343 4.692 4.340 0.015 0.000 0.253 6 R C -2.226 174.141 176.300 0.113 0.000 1.208 6 R CA -2.086 54.029 56.100 0.026 0.000 1.012 6 R CB 1.994 32.160 30.300 -0.223 0.000 1.267 6 R HN 0.752 9.144 8.270 0.369 0.100 0.473 7 L N 1.268 122.479 121.223 -0.020 0.000 2.268 7 L HA 0.183 4.791 4.340 0.170 -0.165 0.289 7 L C -1.081 175.794 176.870 0.008 0.000 1.064 7 L CA -0.360 54.514 54.840 0.056 0.000 0.824 7 L CB -0.350 41.711 42.059 0.003 0.000 1.202 7 L HN 0.271 8.432 8.230 -0.115 0.000 0.433 8 W N 7.220 128.516 121.300 -0.006 0.000 2.381 8 W HA 0.326 5.174 4.660 -0.026 -0.203 0.329 8 W C -0.678 175.852 176.519 0.018 0.000 1.157 8 W CA -1.589 55.764 57.345 0.013 0.000 1.240 8 W CB 1.595 31.103 29.460 0.080 0.000 1.199 8 W HN 1.064 9.464 8.180 0.564 0.118 0.579 9 V N 1.486 121.508 119.914 0.180 0.000 2.760 9 V HA 0.661 4.975 4.120 0.002 -0.193 0.309 9 V C -0.945 175.093 176.094 -0.094 0.000 1.077 9 V CA -2.143 60.164 62.300 0.011 0.000 0.910 9 V CB 4.170 35.972 31.823 -0.035 0.000 1.008 9 V HN 0.789 9.614 8.190 0.169 -0.534 0.424 10 D N 4.082 124.231 120.400 -0.418 0.000 2.433 10 D HA 0.089 4.587 4.640 -0.237 0.000 0.255 10 D C -0.077 176.080 176.300 -0.238 0.000 1.226 10 D CA -0.302 53.415 54.000 -0.472 0.000 1.015 10 D CB 1.893 42.011 40.800 -1.137 0.000 1.091 10 D HN -0.135 7.874 8.370 -0.601 0.000 0.527 11 R N -1.304 119.109 120.500 -0.145 0.000 2.094 11 R HA -0.297 4.017 4.340 -0.044 0.000 0.239 11 R C 1.877 178.129 176.300 -0.080 0.000 1.137 11 R CA 2.347 58.406 56.100 -0.069 0.000 0.943 11 R CB -0.026 30.261 30.300 -0.021 0.000 0.850 11 R HN 0.469 8.544 8.270 -0.133 0.115 0.433 12 S N -2.669 112.970 115.700 -0.102 0.000 2.527 12 S HA -0.020 4.422 4.470 -0.046 0.000 0.222 12 S C 0.711 175.261 174.600 -0.083 0.000 0.985 12 S CA 0.554 58.712 58.200 -0.071 0.000 0.921 12 S CB 0.777 63.948 63.200 -0.047 0.000 0.772 12 S HN -0.059 8.487 8.310 -0.135 -0.317 0.529 13 G N 2.104 110.820 108.800 -0.140 0.000 2.160 13 G HA2 -0.275 3.600 3.960 -0.143 0.000 0.244 13 G HA3 -0.275 3.641 3.960 -0.074 0.000 0.244 13 G C 0.192 175.035 174.900 -0.095 0.000 1.022 13 G CA 0.586 45.616 45.100 -0.118 0.000 0.741 13 G HN -0.602 7.604 8.290 -0.200 -0.035 0.508 14 T N 1.752 116.226 114.554 -0.133 0.000 2.976 14 T HA -0.023 4.333 4.350 0.010 0.000 0.257 14 T C 0.004 174.753 174.700 0.081 0.000 1.051 14 T CA 2.430 64.521 62.100 -0.015 0.000 1.141 14 T CB 0.967 69.860 68.868 0.041 0.000 0.881 14 T HN 0.110 8.658 8.240 -0.240 -0.452 0.461 15 F N -0.568 119.399 119.950 0.030 0.000 2.551 15 F HA 0.423 4.965 4.527 0.025 0.000 0.316 15 F C -3.013 172.816 175.800 0.048 0.000 1.089 15 F CA -2.591 55.427 58.000 0.031 0.000 0.915 15 F CB 2.139 41.153 39.000 0.023 0.000 1.186 15 F HN 0.043 8.494 8.300 -0.521 -0.463 0.456 16 K N 2.076 122.634 120.400 0.264 0.000 2.397 16 K HA 0.952 5.627 4.320 0.219 -0.223 0.253 16 K C -1.284 175.451 176.600 0.225 0.000 0.932 16 K CA -1.635 54.776 56.287 0.206 0.000 0.795 16 K CB 2.944 35.506 32.500 0.102 0.000 1.159 16 K HN 0.011 8.411 8.250 0.249 0.000 0.424 17 V N -0.981 119.089 119.914 0.259 0.000 2.789 17 V HA 0.427 4.625 4.120 0.129 0.000 0.311 17 V C -1.321 174.904 176.094 0.219 0.000 1.073 17 V CA -2.169 60.243 62.300 0.187 0.000 0.921 17 V CB 3.674 35.573 31.823 0.125 0.000 1.009 17 V HN 0.980 9.245 8.190 0.317 0.115 0.426 18 D N 2.775 123.257 120.400 0.136 0.000 2.317 18 D HA 0.555 5.516 4.640 0.224 -0.186 0.252 18 D C -0.694 175.677 176.300 0.118 0.000 1.174 18 D CA -0.885 53.204 54.000 0.148 0.000 0.866 18 D CB 0.133 40.975 40.800 0.070 0.000 1.127 18 D HN 0.276 8.697 8.370 0.086 0.000 0.467 19 A N 1.960 124.924 122.820 0.240 0.000 2.608 19 A HA 0.151 4.619 4.320 0.013 -0.140 0.292 19 A C -2.421 175.388 177.584 0.375 0.000 1.066 19 A CA -0.420 51.679 52.037 0.105 0.000 0.676 19 A CB 4.431 23.277 19.000 -0.257 0.000 1.277 19 A HN 1.040 9.402 8.150 0.432 0.048 0.413 20 E N -0.432 119.926 120.200 0.264 0.000 2.227 20 E HA 0.532 5.263 4.350 0.635 0.000 0.268 20 E C -1.834 174.980 176.600 0.357 0.000 0.907 20 E CA -2.763 53.887 56.400 0.418 0.000 0.786 20 E CB 4.271 34.162 29.700 0.319 0.000 1.191 20 E HN 0.271 8.577 8.360 0.130 0.132 0.411 21 F N 5.692 125.860 119.950 0.362 0.000 2.438 21 F HA 0.131 4.703 4.527 0.076 0.000 0.356 21 F C -1.136 174.741 175.800 0.129 0.000 1.099 21 F CA 0.863 58.992 58.000 0.215 0.000 1.185 21 F CB 0.834 40.023 39.000 0.316 0.000 1.115 21 F HN 0.625 9.393 8.300 0.780 0.000 0.526 22 I N 5.797 125.952 120.570 -0.692 0.000 3.194 22 I HA 0.220 4.191 4.170 -0.331 0.000 0.271 22 I C 0.085 175.645 176.117 -0.929 0.000 1.150 22 I CA 0.131 61.089 61.300 -0.571 0.000 1.440 22 I CB 1.250 39.077 38.000 -0.289 0.000 1.276 22 I HN 0.230 8.032 8.210 -0.679 0.000 0.457 23 G N -2.687 105.417 108.800 -1.161 0.000 2.733 23 G HA2 0.115 3.667 3.960 -0.680 0.000 0.297 23 G HA3 0.115 3.796 3.960 -0.465 0.000 0.297 23 G C -3.291 171.449 174.900 -0.267 0.000 1.452 23 G CA 0.362 45.025 45.100 -0.729 0.000 0.940 23 G HN -0.730 6.961 8.290 -0.998 0.000 0.547 24 C N 3.159 122.588 119.300 0.215 0.000 2.351 24 C HA 0.895 5.682 4.460 0.321 -0.135 0.326 24 C C -1.056 174.047 174.990 0.188 0.000 1.272 24 C CA -2.329 56.892 59.018 0.339 0.000 1.650 24 C CB 1.744 29.766 27.740 0.469 0.000 2.257 24 C HN 0.219 8.666 8.230 0.362 0.000 0.505 25 A N 7.984 130.906 122.820 0.169 0.000 2.517 25 A HA 0.299 4.662 4.320 0.071 0.000 0.297 25 A C -1.153 176.486 177.584 0.092 0.000 1.050 25 A CA -0.023 52.081 52.037 0.111 0.000 0.694 25 A CB 2.425 21.490 19.000 0.109 0.000 1.277 25 A HN 0.884 9.155 8.150 0.201 0.000 0.400 26 K N 0.764 121.202 120.400 0.062 0.000 3.209 26 K HA -0.356 3.998 4.320 0.056 0.000 0.289 26 K C 0.296 176.941 176.600 0.075 0.000 1.191 26 K CA 0.565 56.889 56.287 0.061 0.000 0.851 26 K CB -2.696 29.837 32.500 0.055 0.000 1.242 26 K HN 0.973 9.251 8.250 0.047 0.000 0.480 27 G N -6.022 102.819 108.800 0.070 0.000 2.176 27 G HA2 -0.515 3.457 3.960 0.021 0.000 0.253 27 G HA3 -0.515 3.563 3.960 0.197 0.000 0.253 27 G C -1.241 173.630 174.900 -0.048 0.000 0.979 27 G CA -0.114 45.028 45.100 0.069 0.000 0.641 27 G HN 0.468 8.747 8.290 0.049 0.040 0.530 28 K N -0.414 119.975 120.400 -0.018 0.000 2.295 28 K HA 0.377 4.747 4.320 -0.050 -0.081 0.239 28 K C -1.264 175.343 176.600 0.011 0.000 0.991 28 K CA -1.688 54.578 56.287 -0.034 0.000 0.845 28 K CB 3.127 35.590 32.500 -0.063 0.000 1.197 28 K HN -0.329 7.745 8.250 0.021 0.189 0.441 29 I N 0.952 121.518 120.570 -0.007 0.000 2.362 29 I HA 0.177 4.482 4.170 0.225 0.000 0.289 29 I C -1.279 174.814 176.117 -0.040 0.000 0.994 29 I CA -0.832 60.517 61.300 0.081 0.000 1.158 29 I CB 1.755 39.808 38.000 0.087 0.000 1.315 29 I HN 0.951 9.007 8.210 -0.052 0.123 0.451 30 H N 7.656 126.654 119.070 -0.120 0.000 2.742 30 H HA 0.293 4.915 4.556 -0.136 -0.147 0.302 30 H C -0.963 174.232 175.328 -0.222 0.000 1.069 30 H CA -0.196 55.748 56.048 -0.172 0.000 1.446 30 H CB 0.535 30.185 29.762 -0.186 0.000 1.462 30 H HN 0.882 9.204 8.280 0.245 0.105 0.499 31 L N 2.979 124.140 121.223 -0.103 0.000 2.386 31 L HA 0.629 5.065 4.340 -0.121 -0.168 0.271 31 L C -1.619 175.235 176.870 -0.026 0.000 0.993 31 L CA -1.594 53.160 54.840 -0.144 0.000 0.819 31 L CB 3.851 45.701 42.059 -0.348 0.000 1.294 31 L HN 0.749 8.913 8.230 -0.111 0.000 0.414 32 H N 4.401 123.423 119.070 -0.080 0.000 2.673 32 H HA 0.483 5.145 4.556 -0.050 -0.135 0.293 32 H C -0.197 175.125 175.328 -0.009 0.000 1.065 32 H CA -1.902 54.123 56.048 -0.039 0.000 1.236 32 H CB 1.638 31.388 29.762 -0.019 0.000 1.389 32 H HN 0.957 9.185 8.280 0.089 0.106 0.481 33 K N 7.368 127.590 120.400 -0.298 0.000 2.440 33 K HA -0.087 4.271 4.320 -0.123 -0.112 0.270 33 K C 0.852 177.238 176.600 -0.357 0.000 0.980 33 K CA 1.038 57.181 56.287 -0.240 0.000 0.953 33 K CB 0.319 32.723 32.500 -0.162 0.000 0.925 33 K HN 0.875 8.907 8.250 -0.214 0.090 0.497 34 A N 4.759 127.487 122.820 -0.153 0.000 2.119 34 A HA -0.110 4.132 4.320 -0.131 0.000 0.217 34 A C 0.993 178.516 177.584 -0.102 0.000 1.153 34 A CA 2.184 54.157 52.037 -0.106 0.000 0.692 34 A CB -0.354 18.637 19.000 -0.014 0.000 0.799 34 A HN 0.491 8.721 8.150 -0.069 -0.121 0.458 35 N N -1.409 117.227 118.700 -0.107 0.000 2.512 35 N HA -0.085 4.627 4.740 -0.046 0.000 0.183 35 N C 0.505 175.962 175.510 -0.088 0.000 1.073 35 N CA 0.006 53.011 53.050 -0.074 0.000 0.911 35 N CB 0.471 38.925 38.487 -0.056 0.000 0.964 35 N HN -0.298 8.146 8.380 -0.110 -0.130 0.447 36 G N -2.457 106.234 108.800 -0.181 0.000 2.159 36 G HA2 -0.367 3.503 3.960 -0.150 0.000 0.227 36 G HA3 -0.367 3.582 3.960 -0.019 0.000 0.227 36 G C -1.303 173.564 174.900 -0.055 0.000 0.986 36 G CA 0.078 45.110 45.100 -0.113 0.000 0.651 36 G HN -0.049 7.866 8.290 -0.293 0.199 0.523 37 V N 0.118 119.962 119.914 -0.117 0.000 2.532 37 V HA 0.079 4.203 4.120 0.007 0.000 0.295 37 V C -1.358 174.727 176.094 -0.014 0.000 1.041 37 V CA -1.025 61.250 62.300 -0.041 0.000 0.926 37 V CB 1.599 33.388 31.823 -0.056 0.000 0.992 37 V HN -0.447 7.593 8.190 -0.180 0.042 0.457 38 K N 7.385 127.813 120.400 0.047 0.000 2.235 38 K HA 0.660 5.211 4.320 0.076 -0.185 0.266 38 K C -0.912 175.670 176.600 -0.030 0.000 0.980 38 K CA -1.408 54.912 56.287 0.055 0.000 0.849 38 K CB 0.810 33.363 32.500 0.089 0.000 1.098 38 K HN 0.155 8.428 8.250 0.038 0.000 0.445 39 I N 0.555 121.079 120.570 -0.076 0.000 3.206 39 I HA 0.607 4.704 4.170 -0.121 0.000 0.313 39 I C -2.214 173.793 176.117 -0.182 0.000 1.103 39 I CA -2.211 59.010 61.300 -0.132 0.000 0.985 39 I CB 3.962 41.865 38.000 -0.161 0.000 1.240 39 I HN 0.879 8.938 8.210 -0.068 0.110 0.464 40 A N 1.483 124.174 122.820 -0.214 0.000 2.340 40 A HA 0.703 5.014 4.320 -0.309 -0.176 0.297 40 A C -1.020 176.444 177.584 -0.201 0.000 1.195 40 A CA -1.134 50.744 52.037 -0.265 0.000 0.769 40 A CB 1.544 20.356 19.000 -0.313 0.000 1.163 40 A HN 0.183 8.215 8.150 -0.196 0.000 0.472 41 V N 4.032 123.847 119.914 -0.166 0.000 2.417 41 V HA 0.183 4.257 4.120 -0.077 0.000 0.291 41 V C -1.066 175.018 176.094 -0.017 0.000 1.024 41 V CA -1.819 60.438 62.300 -0.072 0.000 0.861 41 V CB 2.495 34.308 31.823 -0.016 0.000 0.985 41 V HN 0.578 8.656 8.190 -0.186 0.000 0.436 42 A N 7.433 130.272 122.820 0.032 0.000 2.492 42 A HA -0.067 4.252 4.320 -0.002 0.000 0.254 42 A C -0.096 177.520 177.584 0.054 0.000 1.091 42 A CA 0.189 52.249 52.037 0.039 0.000 0.768 42 A CB 0.024 19.067 19.000 0.071 0.000 1.028 42 A HN 0.702 8.883 8.150 0.052 0.000 0.498 43 A N 2.902 125.695 122.820 -0.045 0.000 2.168 43 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 43 A C 0.464 178.054 177.584 0.009 0.000 1.152 43 A CA 2.475 54.436 52.037 -0.126 0.000 0.716 43 A CB -0.227 18.471 19.000 -0.504 0.000 0.794 43 A HN 0.433 8.528 8.150 -0.092 0.000 0.465 44 D N -4.963 115.546 120.400 0.182 0.000 2.366 44 D HA -0.060 5.026 4.640 0.526 -0.130 0.205 44 D C 0.392 176.815 176.300 0.205 0.000 1.022 44 D CA 1.114 55.336 54.000 0.371 0.000 0.868 44 D CB 0.235 41.302 40.800 0.443 0.000 0.953 44 D HN 0.272 8.641 8.370 0.138 0.084 0.514 45 K N -2.877 117.615 120.400 0.154 0.000 2.437 45 K HA 0.112 4.488 4.320 0.095 0.000 0.205 45 K C -1.440 175.204 176.600 0.073 0.000 1.026 45 K CA -0.962 55.391 56.287 0.110 0.000 1.153 45 K CB -0.606 31.966 32.500 0.120 0.000 0.863 45 K HN -0.645 7.697 8.250 0.154 0.000 0.502 46 L N 0.402 121.685 121.223 0.100 0.000 2.397 46 L HA 0.193 4.578 4.340 0.018 -0.035 0.266 46 L C -1.148 175.759 176.870 0.062 0.000 1.040 46 L CA -0.974 53.917 54.840 0.085 0.000 0.800 46 L CB 2.932 45.095 42.059 0.174 0.000 1.324 46 L HN -0.799 7.416 8.230 0.132 0.094 0.469 47 S N -1.136 114.595 115.700 0.051 0.000 2.586 47 S HA 0.059 4.537 4.470 0.014 0.000 0.274 47 S C 0.795 175.420 174.600 0.042 0.000 1.281 47 S CA -1.355 56.859 58.200 0.024 0.000 1.035 47 S CB 1.527 64.719 63.200 -0.013 0.000 0.962 47 S HN -0.293 8.060 8.310 0.073 0.000 0.512 48 N N 5.519 124.236 118.700 0.029 0.000 2.149 48 N HA -0.338 4.440 4.740 0.063 0.000 0.188 48 N C 1.697 177.218 175.510 0.017 0.000 1.019 48 N CA 3.659 56.731 53.050 0.036 0.000 0.857 48 N CB -0.309 38.193 38.487 0.024 0.000 0.997 48 N HN 0.607 8.997 8.380 0.017 0.000 0.426 49 E N -0.479 119.711 120.200 -0.017 0.000 2.047 49 E HA -0.264 4.064 4.350 -0.036 0.000 0.191 49 E C 1.816 178.364 176.600 -0.086 0.000 0.987 49 E CA 3.063 59.431 56.400 -0.054 0.000 0.799 49 E CB -0.618 29.030 29.700 -0.087 0.000 0.752 49 E HN -0.456 7.864 8.360 -0.021 0.027 0.449 50 D N 0.445 120.780 120.400 -0.108 0.000 2.123 50 D HA -0.244 4.096 4.640 -0.500 0.000 0.196 50 D C 2.347 178.660 176.300 0.021 0.000 0.992 50 D CA 3.403 57.292 54.000 -0.184 0.000 0.833 50 D CB -0.628 40.185 40.800 0.022 0.000 0.954 50 D HN -0.620 7.708 8.370 -0.071 0.000 0.455 51 L N -1.298 119.977 121.223 0.086 0.000 2.056 51 L HA -0.203 4.218 4.340 0.134 0.000 0.207 51 L C 2.073 178.974 176.870 0.053 0.000 1.078 51 L CA 2.426 57.327 54.840 0.101 0.000 0.749 51 L CB -1.466 40.663 42.059 0.116 0.000 0.901 51 L HN -0.126 8.058 8.230 0.072 0.089 0.433 52 A N 0.241 123.084 122.820 0.038 0.000 1.940 52 A HA -0.162 4.475 4.320 0.022 -0.304 0.219 52 A C 2.364 179.954 177.584 0.011 0.000 1.176 52 A CA 2.738 54.788 52.037 0.022 0.000 0.631 52 A CB -0.816 18.193 19.000 0.015 0.000 0.814 52 A HN 0.303 8.289 8.150 0.033 0.184 0.446 53 Y N -0.231 119.984 120.300 -0.143 0.000 2.133 53 Y HA -0.326 4.137 4.550 -0.144 0.000 0.287 53 Y C 1.604 177.404 175.900 -0.166 0.000 1.134 53 Y CA 3.227 61.218 58.100 -0.181 0.000 1.133 53 Y CB 0.444 38.712 38.460 -0.320 0.000 0.987 53 Y HN -0.318 7.908 8.280 0.082 0.102 0.502 54 V N 0.176 119.944 119.914 -0.243 0.000 2.515 54 V HA -0.508 3.145 4.120 -0.778 0.000 0.250 54 V C 1.722 177.584 176.094 -0.386 0.000 1.058 54 V CA 2.826 64.851 62.300 -0.458 0.000 1.064 54 V CB -0.516 31.164 31.823 -0.237 0.000 0.675 54 V HN -0.081 8.112 8.190 0.005 0.000 0.461 55 E N 0.119 120.215 120.200 -0.173 0.000 2.097 55 E HA -0.353 4.037 4.350 -0.036 -0.061 0.196 55 E C 2.199 178.705 176.600 -0.157 0.000 1.000 55 E CA 3.492 59.836 56.400 -0.093 0.000 0.804 55 E CB -0.516 29.175 29.700 -0.015 0.000 0.740 55 E HN 0.595 8.781 8.360 -0.100 0.114 0.454 56 K N -2.669 117.612 120.400 -0.198 0.000 2.167 56 K HA -0.148 4.092 4.320 -0.134 0.000 0.203 56 K C 2.092 178.552 176.600 -0.233 0.000 1.052 56 K CA 1.181 57.358 56.287 -0.184 0.000 0.956 56 K CB -0.284 32.125 32.500 -0.151 0.000 0.735 56 K HN -0.476 7.500 8.250 -0.217 0.143 0.451 57 I N -2.850 117.508 120.570 -0.353 0.000 2.315 57 I HA -0.299 3.745 4.170 -0.210 0.000 0.248 57 I C 1.255 177.245 176.117 -0.212 0.000 1.117 57 I CA 2.900 64.022 61.300 -0.297 0.000 1.404 57 I CB 0.322 38.073 38.000 -0.416 0.000 1.071 57 I HN -0.234 7.615 8.210 -0.469 0.079 0.419 58 T N -4.341 110.046 114.554 -0.278 0.000 2.953 58 T HA -0.023 4.226 4.350 -0.168 0.000 0.247 58 T C 1.249 175.661 174.700 -0.480 0.000 1.029 58 T CA 1.152 63.082 62.100 -0.284 0.000 1.144 58 T CB 1.414 70.194 68.868 -0.148 0.000 0.870 58 T HN -0.199 7.731 8.240 -0.326 0.115 0.446 59 G N -0.449 108.124 108.800 -0.378 0.000 2.201 59 G HA2 -0.281 3.553 3.960 -0.210 0.000 0.212 59 G HA3 -0.281 3.426 3.960 -0.421 0.000 0.212 59 G C -0.604 174.121 174.900 -0.291 0.000 0.994 59 G CA -0.173 44.717 45.100 -0.350 0.000 0.644 59 G HN 0.064 8.079 8.290 -0.264 0.116 0.508 60 F N 0.343 120.285 119.950 -0.012 0.000 2.291 60 F HA 0.296 4.839 4.527 0.026 0.000 0.305 60 F C -0.169 175.644 175.800 0.022 0.000 1.171 60 F CA -1.913 56.098 58.000 0.018 0.000 1.090 60 F CB 0.943 39.967 39.000 0.041 0.000 1.436 60 F HN -0.588 7.469 8.300 -0.293 0.066 0.509 61 S N -0.926 114.950 115.700 0.294 0.000 2.519 61 S HA 0.254 5.055 4.470 0.146 -0.243 0.309 61 S C -0.310 174.436 174.600 0.242 0.000 1.100 61 S CA -1.686 56.628 58.200 0.190 0.000 1.059 61 S CB 0.759 64.038 63.200 0.132 0.000 1.008 61 S HN -0.001 8.517 8.310 0.347 0.000 0.478 62 L N 6.989 128.356 121.223 0.240 0.000 2.791 62 L HA 0.232 4.994 4.340 0.703 0.000 0.239 62 L C 0.237 177.286 176.870 0.299 0.000 1.203 62 L CA -0.876 54.206 54.840 0.403 0.000 1.002 62 L CB -0.430 41.783 42.059 0.257 0.000 1.295 62 L HN 0.556 9.149 8.230 0.169 -0.262 0.504 63 E N 1.113 121.413 120.200 0.167 0.000 2.070 63 E HA -0.426 3.978 4.350 0.090 0.000 0.197 63 E C 1.891 178.523 176.600 0.054 0.000 1.004 63 E CA 3.839 60.294 56.400 0.093 0.000 0.805 63 E CB -0.283 29.451 29.700 0.056 0.000 0.744 63 E HN -0.624 7.736 8.360 0.154 0.093 0.451 64 K N -3.177 117.216 120.400 -0.012 0.000 2.281 64 K HA -0.219 4.031 4.320 -0.117 0.000 0.203 64 K C 0.817 177.276 176.600 -0.236 0.000 1.046 64 K CA 2.142 58.325 56.287 -0.173 0.000 0.938 64 K CB -0.626 31.679 32.500 -0.326 0.000 0.737 64 K HN 0.216 8.476 8.250 0.018 0.000 0.458 65 F N -2.453 117.515 119.950 0.030 0.000 2.743 65 F HA -0.011 4.536 4.527 0.033 0.000 0.297 65 F C -0.085 175.738 175.800 0.037 0.000 1.131 65 F CA 0.857 58.880 58.000 0.038 0.000 1.426 65 F CB 0.742 39.774 39.000 0.054 0.000 1.116 65 F HN -0.644 7.587 8.300 0.209 0.194 0.583 66 K N 0.082 120.586 120.400 0.173 0.000 2.297 66 K HA 0.031 4.424 4.320 0.121 0.000 0.286 66 K C -0.561 176.076 176.600 0.062 0.000 1.053 66 K CA -0.349 56.003 56.287 0.109 0.000 0.940 66 K CB 0.350 32.900 32.500 0.084 0.000 1.019 66 K HN -0.579 7.580 8.250 0.153 0.182 0.475 67 A N 2.961 125.814 122.820 0.054 0.000 2.081 67 A HA -0.055 4.281 4.320 0.027 0.000 0.214 67 A C -0.946 176.650 177.584 0.020 0.000 1.158 67 A CA 0.978 53.034 52.037 0.033 0.000 0.724 67 A CB 0.650 19.670 19.000 0.033 0.000 0.826 67 A HN 0.366 8.553 8.150 0.060 0.000 0.463 68 N N 0.000 118.712 118.700 0.020 0.000 1.763 68 N HA 0.000 4.746 4.740 0.011 0.000 0.220 68 N CA 0.000 53.057 53.050 0.012 0.000 0.885 68 N CB 0.000 38.491 38.487 0.007 0.000 1.341 68 N HN 0.000 8.354 8.380 0.028 0.043 0.667