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 2b8g_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVSIQMAGNL WKVHVKAGDQ IEKGQEVAIL ESMKMEIPIV ADRSGIVKEV DATA SEQUENCE KKKEGDFVNE GDVLLELSNS TQ 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 2 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 2 T C 0.000 174.698 174.700 -0.004 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.003 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 V N 3.718 123.629 119.914 -0.005 0.000 2.732 3 V HA 0.072 4.188 4.120 -0.006 0.000 0.297 3 V C -0.936 175.153 176.094 -0.008 0.000 1.060 3 V CA -0.308 61.989 62.300 -0.006 0.000 1.038 3 V CB 0.480 32.300 31.823 -0.006 0.000 1.003 3 V HN -0.094 8.093 8.190 -0.005 0.000 0.481 4 S N 2.023 117.717 115.700 -0.010 0.000 2.618 4 S HA 0.312 4.914 4.470 -0.015 -0.141 0.277 4 S C -1.308 173.281 174.600 -0.019 0.000 1.138 4 S CA -1.365 56.827 58.200 -0.014 0.000 0.844 4 S CB 3.552 66.746 63.200 -0.011 0.000 1.127 4 S HN -0.088 8.216 8.310 -0.010 0.000 0.474 5 I N 0.963 121.517 120.570 -0.027 0.000 2.882 5 I HA 0.070 4.221 4.170 -0.030 0.000 0.286 5 I C 0.477 176.575 176.117 -0.032 0.000 1.139 5 I CA -1.262 60.016 61.300 -0.036 0.000 1.379 5 I CB 0.836 38.799 38.000 -0.061 0.000 1.410 5 I HN 0.778 8.864 8.210 -0.029 0.106 0.594 6 Q N 3.031 122.814 119.800 -0.030 0.000 2.127 6 Q HA 0.025 4.353 4.340 -0.019 0.000 0.222 6 Q C -1.560 174.426 176.000 -0.023 0.000 0.794 6 Q CA 0.127 55.917 55.803 -0.021 0.000 1.010 6 Q CB 1.806 30.537 28.738 -0.013 0.000 1.170 6 Q HN 0.275 8.527 8.270 -0.031 0.000 0.479 7 M N -1.293 118.285 119.600 -0.038 0.000 2.471 7 M HA 0.145 4.609 4.480 -0.027 0.000 0.284 7 M C -2.101 174.154 176.300 -0.075 0.000 1.203 7 M CA -1.339 53.939 55.300 -0.037 0.000 0.915 7 M CB 3.177 35.765 32.600 -0.020 0.000 1.734 7 M HN -0.991 7.268 8.290 -0.051 0.000 0.485 8 A N 3.795 126.573 122.820 -0.070 0.000 2.488 8 A HA -0.052 4.274 4.320 -0.208 -0.130 0.249 8 A C -1.193 176.312 177.584 -0.131 0.000 1.083 8 A CA 0.543 52.509 52.037 -0.119 0.000 0.768 8 A CB 0.181 19.162 19.000 -0.031 0.000 1.017 8 A HN 0.282 8.410 8.150 -0.037 0.000 0.496 9 G N 1.322 109.966 108.800 -0.261 0.000 2.335 9 G HA2 0.071 3.993 3.960 -0.063 0.000 0.291 9 G HA3 0.071 4.080 3.960 -0.089 -0.102 0.291 9 G C -2.934 171.829 174.900 -0.229 0.000 1.261 9 G CA 0.160 45.167 45.100 -0.155 0.000 0.871 9 G HN 0.086 8.067 8.290 -0.515 0.000 0.491 10 N N -1.970 116.694 118.700 -0.059 0.000 2.310 10 N HA 0.472 5.326 4.740 -0.027 -0.130 0.292 10 N C -1.954 173.593 175.510 0.062 0.000 1.049 10 N CA -0.205 52.852 53.050 0.012 0.000 0.849 10 N CB 4.615 43.153 38.487 0.085 0.000 1.532 10 N HN 0.584 8.851 8.380 -0.003 0.111 0.479 11 L N 5.057 126.311 121.223 0.053 0.000 2.416 11 L HA 0.160 4.630 4.340 0.057 -0.095 0.243 11 L C 0.804 177.751 176.870 0.129 0.000 1.373 11 L CA -1.584 53.291 54.840 0.059 0.000 1.227 11 L CB -1.760 40.303 42.059 0.007 0.000 1.428 11 L HN 0.742 8.993 8.230 0.034 0.000 0.425 12 W N 6.102 127.388 121.300 -0.024 0.000 2.275 12 W HA -0.368 4.289 4.660 -0.005 0.000 0.321 12 W C -0.845 175.656 176.519 -0.029 0.000 1.269 12 W CA 2.304 59.642 57.345 -0.012 0.000 1.274 12 W CB 0.373 29.836 29.460 0.005 0.000 1.141 12 W HN 0.734 9.043 8.180 0.320 0.063 0.493 13 K N -5.453 114.904 120.400 -0.072 0.000 2.512 13 K HA 0.234 4.453 4.320 -0.168 0.000 0.263 13 K C -2.395 173.949 176.600 -0.426 0.000 0.966 13 K CA -1.209 54.908 56.287 -0.283 0.000 0.851 13 K CB 4.984 37.243 32.500 -0.400 0.000 1.395 13 K HN -0.679 7.526 8.250 -0.050 0.014 0.440 14 V N -0.166 119.393 119.914 -0.592 0.000 2.876 14 V HA 0.316 4.284 4.120 -0.444 -0.115 0.312 14 V C -0.493 175.153 176.094 -0.747 0.000 1.085 14 V CA -1.787 60.198 62.300 -0.525 0.000 0.945 14 V CB 3.216 34.907 31.823 -0.220 0.000 1.017 14 V HN 0.017 8.064 8.190 -0.527 -0.174 0.428 15 H N 4.281 123.319 119.070 -0.053 0.000 2.865 15 H HA 0.269 4.797 4.556 -0.047 0.000 0.247 15 H C -1.004 174.303 175.328 -0.037 0.000 1.181 15 H CA -1.100 54.918 56.048 -0.051 0.000 0.975 15 H CB 1.580 31.302 29.762 -0.068 0.000 1.899 15 H HN 0.752 8.836 8.280 -0.173 0.092 0.651 16 V N -3.748 116.172 119.914 0.011 0.000 3.078 16 V HA 0.434 4.728 4.120 0.020 -0.162 0.311 16 V C -2.094 173.995 176.094 -0.008 0.000 1.138 16 V CA -2.745 59.560 62.300 0.008 0.000 1.007 16 V CB 2.510 34.336 31.823 0.004 0.000 1.045 16 V HN -0.433 7.729 8.190 -0.046 0.000 0.432 17 K N -0.221 120.177 120.400 -0.003 0.000 2.512 17 K HA 0.248 4.562 4.320 -0.010 0.000 0.263 17 K C -1.076 175.522 176.600 -0.003 0.000 0.966 17 K CA -1.975 54.309 56.287 -0.006 0.000 0.851 17 K CB 3.266 35.764 32.500 -0.003 0.000 1.395 17 K HN -0.080 8.171 8.250 0.002 0.000 0.440 18 A N 0.294 123.112 122.820 -0.004 0.000 2.567 18 A HA -0.320 3.999 4.320 -0.002 0.000 0.240 18 A C 1.242 178.825 177.584 -0.001 0.000 1.053 18 A CA 2.039 54.075 52.037 -0.002 0.000 0.755 18 A CB -0.779 18.220 19.000 -0.002 0.000 0.978 18 A HN 0.421 8.568 8.150 -0.004 0.000 0.507 19 G N 3.333 112.132 108.800 -0.001 0.000 2.199 19 G HA2 -0.474 3.486 3.960 -0.001 0.000 0.254 19 G HA3 -0.474 3.486 3.960 -0.000 0.000 0.254 19 G C -0.433 174.467 174.900 -0.000 0.000 0.982 19 G CA -0.076 45.023 45.100 -0.000 0.000 0.632 19 G HN 0.635 8.814 8.290 -0.001 0.111 0.529 20 D N 0.482 120.882 120.400 0.000 0.000 2.339 20 D HA 0.088 4.728 4.640 0.001 0.000 0.245 20 D C -1.563 174.738 176.300 0.001 0.000 1.115 20 D CA -0.400 53.601 54.000 0.001 0.000 0.917 20 D CB 1.277 42.080 40.800 0.004 0.000 1.192 20 D HN -0.391 7.912 8.370 0.000 0.067 0.428 21 Q N 2.001 121.801 119.800 0.000 0.000 2.235 21 Q HA 0.318 4.786 4.340 -0.002 -0.129 0.250 21 Q C -0.462 175.537 176.000 -0.001 0.000 0.909 21 Q CA -0.511 55.291 55.803 -0.001 0.000 0.910 21 Q CB 1.726 30.463 28.738 -0.003 0.000 1.223 21 Q HN 0.206 8.476 8.270 0.000 0.000 0.432 22 I N -1.551 119.017 120.570 -0.002 0.000 3.042 22 I HA 0.515 4.683 4.170 -0.004 0.000 0.310 22 I C -2.245 173.869 176.117 -0.006 0.000 1.117 22 I CA -1.948 59.350 61.300 -0.003 0.000 1.003 22 I CB 4.073 42.072 38.000 -0.001 0.000 1.228 22 I HN 0.751 8.960 8.210 -0.002 0.000 0.443 23 E N 0.459 120.655 120.200 -0.008 0.000 2.331 23 E HA 0.291 4.636 4.350 -0.008 0.000 0.275 23 E C -1.715 174.879 176.600 -0.010 0.000 0.895 23 E CA -2.039 54.356 56.400 -0.009 0.000 0.753 23 E CB 3.869 33.563 29.700 -0.011 0.000 1.216 23 E HN 0.147 8.502 8.360 -0.009 0.000 0.434 24 K N 6.616 127.010 120.400 -0.009 0.000 2.466 24 K HA -0.592 3.907 4.320 -0.009 -0.184 0.278 24 K C 0.955 177.548 176.600 -0.012 0.000 1.048 24 K CA 1.843 58.124 56.287 -0.009 0.000 1.088 24 K CB -0.379 32.116 32.500 -0.008 0.000 0.884 24 K HN 0.147 8.392 8.250 -0.008 0.000 0.478 25 G N 6.368 115.161 108.800 -0.013 0.000 2.195 25 G HA2 -0.509 3.441 3.960 -0.016 0.000 0.246 25 G HA3 -0.509 3.441 3.960 -0.017 0.000 0.246 25 G C -0.870 174.016 174.900 -0.023 0.000 0.984 25 G CA -0.400 44.690 45.100 -0.017 0.000 0.633 25 G HN 0.691 8.867 8.290 -0.012 0.107 0.525 26 Q N 1.291 121.077 119.800 -0.022 0.000 2.337 26 Q HA -0.061 4.256 4.340 -0.039 0.000 0.270 26 Q C -0.409 175.573 176.000 -0.030 0.000 1.002 26 Q CA 0.366 56.151 55.803 -0.030 0.000 0.888 26 Q CB 1.450 30.174 28.738 -0.023 0.000 1.222 26 Q HN -0.234 7.956 8.270 -0.017 0.070 0.400 27 E N 5.004 125.173 120.200 -0.052 0.000 2.417 27 E HA -0.197 4.272 4.350 -0.032 -0.138 0.261 27 E C 0.034 176.639 176.600 0.009 0.000 1.000 27 E CA 1.425 57.794 56.400 -0.051 0.000 0.919 27 E CB 0.094 29.709 29.700 -0.142 0.000 0.955 27 E HN 0.418 8.735 8.360 -0.072 0.000 0.455 28 V N -0.093 119.857 119.914 0.060 0.000 3.539 28 V HA 0.339 4.524 4.120 0.109 0.000 0.262 28 V C -1.587 174.567 176.094 0.100 0.000 1.381 28 V CA -0.534 61.816 62.300 0.083 0.000 1.060 28 V CB 1.970 33.809 31.823 0.027 0.000 0.842 28 V HN 0.876 8.981 8.190 0.037 0.108 0.445 29 A N -1.366 121.514 122.820 0.100 0.000 2.557 29 A HA 0.544 4.903 4.320 -0.087 -0.092 0.292 29 A C -2.887 174.709 177.584 0.019 0.000 1.139 29 A CA -0.531 51.514 52.037 0.013 0.000 0.665 29 A CB 3.248 22.220 19.000 -0.048 0.000 1.285 29 A HN -0.325 7.875 8.150 0.085 0.000 0.433 30 I N -2.965 117.572 120.570 -0.055 0.000 2.619 30 I HA 0.419 4.688 4.170 -0.043 -0.125 0.292 30 I C -1.324 174.820 176.117 0.046 0.000 1.100 30 I CA -1.008 60.245 61.300 -0.077 0.000 1.043 30 I CB 4.357 42.144 38.000 -0.355 0.000 1.239 30 I HN 0.269 8.421 8.210 -0.096 0.000 0.420 31 L N 4.770 126.062 121.223 0.114 0.000 2.292 31 L HA 0.439 5.055 4.340 0.158 -0.181 0.284 31 L C -0.428 176.667 176.870 0.374 0.000 1.065 31 L CA -1.248 53.699 54.840 0.178 0.000 0.806 31 L CB 1.290 43.399 42.059 0.083 0.000 1.175 31 L HN 0.762 9.043 8.230 0.085 0.000 0.431 32 E N 4.498 124.928 120.200 0.383 0.000 2.373 32 E HA 0.171 4.803 4.350 0.166 -0.183 0.267 32 E C -0.901 175.747 176.600 0.080 0.000 1.032 32 E CA -0.322 56.175 56.400 0.162 0.000 0.889 32 E CB 1.578 31.266 29.700 -0.021 0.000 0.984 32 E HN 0.511 9.043 8.360 0.286 0.000 0.425 33 S N 7.294 123.021 115.700 0.044 0.000 2.216 33 S HA 0.289 4.764 4.470 0.008 0.000 0.156 33 S C -0.638 173.970 174.600 0.012 0.000 1.665 33 S CA -0.723 57.490 58.200 0.021 0.000 1.262 33 S CB 0.313 63.528 63.200 0.025 0.000 1.207 33 S HN 0.720 8.957 8.310 0.039 0.097 0.427 34 M N 3.017 122.623 119.600 0.010 0.000 2.360 34 M HA -0.399 4.087 4.480 0.010 0.000 0.202 34 M C -1.267 175.025 176.300 -0.013 0.000 0.390 34 M CA 1.347 56.651 55.300 0.008 0.000 0.470 34 M CB -2.254 30.359 32.600 0.022 0.000 1.637 34 M HN 0.723 9.390 8.290 0.014 -0.369 0.885 35 K N -9.131 111.246 120.400 -0.038 0.000 3.493 35 K HA -0.302 3.951 4.320 -0.111 0.000 0.295 35 K C -0.832 175.742 176.600 -0.043 0.000 1.356 35 K CA 0.873 57.121 56.287 -0.064 0.000 0.942 35 K CB -1.553 30.915 32.500 -0.054 0.000 1.365 35 K HN 0.370 8.582 8.250 -0.046 0.011 0.472 36 M N -0.570 119.024 119.600 -0.009 0.000 2.494 36 M HA 0.182 4.674 4.480 0.021 0.000 0.300 36 M C -1.268 175.075 176.300 0.072 0.000 1.189 36 M CA -0.003 55.312 55.300 0.024 0.000 0.982 36 M CB 2.639 35.256 32.600 0.030 0.000 1.534 36 M HN -0.525 7.567 8.290 -0.004 0.195 0.488 37 E N 0.653 120.930 120.200 0.129 0.000 2.234 37 E HA 0.942 5.707 4.350 0.373 -0.191 0.266 37 E C -1.227 175.476 176.600 0.171 0.000 0.877 37 E CA -1.524 55.036 56.400 0.265 0.000 0.758 37 E CB 2.575 32.500 29.700 0.375 0.000 1.170 37 E HN 0.198 8.617 8.360 0.100 0.000 0.415 38 I N 1.388 122.053 120.570 0.158 0.000 2.529 38 I HA 0.391 4.598 4.170 0.061 0.000 0.284 38 I C -2.557 173.586 176.117 0.043 0.000 1.088 38 I CA -2.929 58.417 61.300 0.077 0.000 1.062 38 I CB 2.919 40.953 38.000 0.056 0.000 1.218 38 I HN 0.444 8.787 8.210 0.222 0.000 0.442 39 P HA -0.029 4.359 4.420 -0.052 0.000 0.267 39 P C -1.384 175.909 177.300 -0.011 0.000 1.200 39 P CA -0.211 62.874 63.100 -0.025 0.000 0.772 39 P CB 0.326 32.004 31.700 -0.036 0.000 0.855 40 I N 3.500 124.063 120.570 -0.012 0.000 2.410 40 I HA 0.274 4.440 4.170 -0.007 0.000 0.286 40 I C -1.525 174.589 176.117 -0.004 0.000 1.009 40 I CA -2.322 58.975 61.300 -0.006 0.000 1.111 40 I CB 0.845 38.842 38.000 -0.004 0.000 1.262 40 I HN 0.610 8.812 8.210 -0.015 0.000 0.443 41 V N 2.101 122.010 119.914 -0.009 0.000 2.881 41 V HA 0.770 5.036 4.120 -0.010 -0.152 0.316 41 V C -0.630 175.460 176.094 -0.007 0.000 1.070 41 V CA -3.869 58.424 62.300 -0.011 0.000 0.976 41 V CB 2.045 33.858 31.823 -0.017 0.000 1.038 41 V HN 0.178 8.363 8.190 -0.009 0.000 0.446 42 A N 1.629 124.444 122.820 -0.007 0.000 2.515 42 A HA -0.097 4.220 4.320 -0.004 0.000 0.263 42 A C 0.161 177.741 177.584 -0.007 0.000 1.096 42 A CA 0.347 52.381 52.037 -0.006 0.000 0.769 42 A CB 0.179 19.175 19.000 -0.006 0.000 1.040 42 A HN 0.691 8.730 8.150 -0.009 0.105 0.505 43 D N 1.734 122.130 120.400 -0.006 0.000 2.263 43 D HA -0.316 4.320 4.640 -0.006 0.000 0.208 43 D C -1.716 174.581 176.300 -0.006 0.000 0.971 43 D CA 2.317 56.314 54.000 -0.006 0.000 0.867 43 D CB 0.581 41.378 40.800 -0.005 0.000 0.929 43 D HN 0.446 8.813 8.370 -0.006 0.000 0.492 44 R N -6.423 114.074 120.500 -0.005 0.000 2.716 44 R HA 0.082 4.419 4.340 -0.005 0.000 0.271 44 R C -2.594 173.703 176.300 -0.005 0.000 1.028 44 R CA -1.105 54.992 56.100 -0.005 0.000 0.883 44 R CB 1.921 32.218 30.300 -0.004 0.000 1.250 44 R HN -0.676 7.549 8.270 -0.005 0.042 0.465 45 S N 0.150 115.847 115.700 -0.005 0.000 2.592 45 S HA -0.002 4.497 4.470 -0.005 -0.032 0.271 45 S C -0.709 173.889 174.600 -0.004 0.000 1.326 45 S CA 0.199 58.396 58.200 -0.005 0.000 1.024 45 S CB 0.604 63.801 63.200 -0.005 0.000 0.921 45 S HN 0.056 8.363 8.310 -0.005 0.000 0.527 46 G N -0.114 108.684 108.800 -0.004 0.000 2.315 46 G HA2 0.139 4.097 3.960 -0.003 0.000 0.294 46 G HA3 0.139 4.097 3.960 -0.003 0.000 0.294 46 G C -3.086 171.813 174.900 -0.002 0.000 1.300 46 G CA -0.341 44.757 45.100 -0.003 0.000 0.843 46 G HN 0.207 8.393 8.290 -0.004 0.101 0.527 47 I N 0.086 120.655 120.570 -0.002 0.000 2.353 47 I HA 0.468 4.794 4.170 -0.001 -0.157 0.293 47 I C -0.209 175.907 176.117 -0.001 0.000 0.992 47 I CA -0.359 60.940 61.300 -0.002 0.000 1.268 47 I CB 1.518 39.517 38.000 -0.001 0.000 1.387 47 I HN 0.175 8.384 8.210 -0.002 0.000 0.478 48 V N 7.634 127.547 119.914 -0.001 0.000 2.529 48 V HA -0.231 3.992 4.120 -0.002 -0.104 0.292 48 V C 0.245 176.338 176.094 -0.001 0.000 1.028 48 V CA 1.624 63.923 62.300 -0.001 0.000 1.074 48 V CB -1.075 30.747 31.823 -0.001 0.000 0.958 48 V HN 0.935 9.125 8.190 -0.001 0.000 0.481 49 K N 9.644 130.043 120.400 -0.001 0.000 2.099 49 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 49 K C -0.158 176.441 176.600 -0.001 0.000 1.047 49 K CA 1.273 57.559 56.287 -0.001 0.000 0.963 49 K CB 1.544 34.043 32.500 -0.001 0.000 0.759 49 K HN 0.678 8.813 8.250 -0.002 0.114 0.451 50 E N -3.612 116.587 120.200 -0.002 0.000 2.412 50 E HA 0.186 4.535 4.350 -0.002 0.000 0.279 50 E C -2.402 174.196 176.600 -0.004 0.000 0.984 50 E CA -1.016 55.383 56.400 -0.002 0.000 0.788 50 E CB 4.338 34.037 29.700 -0.001 0.000 1.277 50 E HN -0.374 7.985 8.360 -0.002 0.000 0.455 51 V N 3.882 123.793 119.914 -0.005 0.000 2.357 51 V HA 0.321 4.561 4.120 -0.009 -0.125 0.284 51 V C -0.156 175.934 176.094 -0.006 0.000 1.018 51 V CA -1.159 61.136 62.300 -0.008 0.000 0.841 51 V CB 1.009 32.824 31.823 -0.014 0.000 0.991 51 V HN 0.483 8.671 8.190 -0.004 0.000 0.437 52 K N 6.006 126.403 120.400 -0.004 0.000 2.487 52 K HA 0.035 4.357 4.320 0.002 0.000 0.192 52 K C -0.255 176.347 176.600 0.003 0.000 1.027 52 K CA 0.035 56.322 56.287 0.000 0.000 1.054 52 K CB 0.167 32.667 32.500 0.001 0.000 0.824 52 K HN 0.928 9.050 8.250 -0.007 0.124 0.510 53 K N -2.945 117.453 120.400 -0.003 0.000 2.466 53 K HA 0.188 4.514 4.320 0.010 0.000 0.277 53 K C -2.131 174.464 176.600 -0.008 0.000 1.039 53 K CA -1.782 54.505 56.287 -0.000 0.000 0.904 53 K CB 3.343 35.840 32.500 -0.005 0.000 1.506 53 K HN -0.491 7.668 8.250 -0.008 0.086 0.441 54 K N -2.770 117.627 120.400 -0.005 0.000 2.499 54 K HA 0.181 4.482 4.320 -0.031 0.000 0.277 54 K C -1.115 175.478 176.600 -0.013 0.000 1.025 54 K CA -1.686 54.592 56.287 -0.015 0.000 0.900 54 K CB 1.870 34.367 32.500 -0.005 0.000 1.494 54 K HN -0.202 8.051 8.250 0.005 0.000 0.442 55 E N 1.533 121.718 120.200 -0.025 0.000 2.820 55 E HA -0.508 3.996 4.350 -0.016 -0.163 0.251 55 E C 1.081 177.700 176.600 0.033 0.000 0.944 55 E CA 2.126 58.522 56.400 -0.006 0.000 0.955 55 E CB -0.557 29.134 29.700 -0.014 0.000 0.904 55 E HN 0.246 8.583 8.360 -0.039 0.000 0.513 56 G N 7.060 115.898 108.800 0.063 0.000 2.184 56 G HA2 -0.490 3.530 3.960 0.099 0.000 0.264 56 G HA3 -0.490 3.512 3.960 0.070 0.000 0.264 56 G C -0.429 174.519 174.900 0.081 0.000 0.975 56 G CA -0.278 44.869 45.100 0.079 0.000 0.642 56 G HN 0.722 8.934 8.290 0.072 0.121 0.536 57 D N 0.679 121.120 120.400 0.069 0.000 2.372 57 D HA 0.104 4.807 4.640 0.105 0.000 0.243 57 D C -0.801 175.573 176.300 0.124 0.000 1.121 57 D CA 0.356 54.410 54.000 0.091 0.000 0.898 57 D CB 1.969 42.805 40.800 0.060 0.000 1.202 57 D HN -0.468 7.869 8.370 0.048 0.061 0.428 58 F N 3.171 123.131 119.950 0.016 0.000 2.429 58 F HA 0.036 4.575 4.527 0.021 0.000 0.348 58 F C -1.458 174.352 175.800 0.016 0.000 1.109 58 F CA 0.936 58.946 58.000 0.016 0.000 1.232 58 F CB 1.448 40.455 39.000 0.011 0.000 1.157 58 F HN 0.129 8.596 8.300 0.280 0.000 0.564 59 V N -1.259 118.174 119.914 -0.800 0.000 3.188 59 V HA 0.502 4.637 4.120 -0.278 -0.182 0.305 59 V C -2.630 173.072 176.094 -0.653 0.000 1.232 59 V CA -2.867 59.136 62.300 -0.496 0.000 1.043 59 V CB 3.528 35.209 31.823 -0.237 0.000 1.068 59 V HN 0.286 7.714 8.190 -1.270 0.000 0.439 60 N N 0.145 118.658 118.700 -0.312 0.000 2.825 60 N HA 0.184 4.889 4.740 -0.245 -0.112 0.253 60 N C -1.321 174.130 175.510 -0.098 0.000 1.426 60 N CA -0.814 52.112 53.050 -0.206 0.000 0.851 60 N CB 2.911 41.334 38.487 -0.108 0.000 1.470 60 N HN 0.070 8.335 8.380 -0.192 0.000 0.517 61 E N 1.646 121.811 120.200 -0.059 0.000 2.493 61 E HA -0.375 3.921 4.350 -0.036 0.033 0.255 61 E C 0.557 177.145 176.600 -0.020 0.000 0.999 61 E CA 2.350 58.731 56.400 -0.032 0.000 0.934 61 E CB -0.491 29.198 29.700 -0.017 0.000 0.940 61 E HN 0.435 8.764 8.360 -0.051 0.000 0.473 62 G N 7.549 116.338 108.800 -0.018 0.000 2.199 62 G HA2 -0.526 3.429 3.960 -0.009 0.000 0.254 62 G HA3 -0.526 3.432 3.960 -0.004 0.000 0.254 62 G C -0.632 174.262 174.900 -0.009 0.000 0.982 62 G CA -0.257 44.837 45.100 -0.010 0.000 0.632 62 G HN 0.729 8.901 8.290 -0.022 0.104 0.529 63 D N 1.815 122.204 120.400 -0.018 0.000 2.389 63 D HA 0.068 4.708 4.640 0.000 0.000 0.247 63 D C -0.759 175.531 176.300 -0.016 0.000 1.128 63 D CA 0.074 54.066 54.000 -0.014 0.000 0.884 63 D CB 1.203 41.985 40.800 -0.030 0.000 1.194 63 D HN -0.391 7.786 8.370 -0.031 0.174 0.441 64 V N -0.886 119.025 119.914 -0.006 0.000 3.096 64 V HA -0.153 3.963 4.120 -0.008 0.000 0.306 64 V C -1.280 174.808 176.094 -0.011 0.000 1.088 64 V CA -0.114 62.183 62.300 -0.006 0.000 1.129 64 V CB 0.509 32.331 31.823 -0.000 0.000 1.014 64 V HN 0.194 8.384 8.190 0.001 0.000 0.486 65 L N 2.304 123.521 121.223 -0.011 0.000 2.746 65 L HA 0.409 4.740 4.340 -0.015 0.000 0.230 65 L C -1.383 175.481 176.870 -0.010 0.000 1.034 65 L CA 0.401 55.233 54.840 -0.013 0.000 0.922 65 L CB 3.647 45.696 42.059 -0.017 0.000 1.496 65 L HN 0.151 8.375 8.230 -0.009 0.000 0.498 66 L N -3.519 117.700 121.223 -0.008 0.000 2.466 66 L HA 0.463 4.945 4.340 -0.006 -0.146 0.258 66 L C -2.376 174.492 176.870 -0.004 0.000 0.973 66 L CA -0.639 54.197 54.840 -0.006 0.000 0.826 66 L CB 4.752 46.807 42.059 -0.006 0.000 1.372 66 L HN -0.057 8.169 8.230 -0.007 0.000 0.409 67 E N 1.760 121.958 120.200 -0.003 0.000 2.266 67 E HA 0.464 4.813 4.350 -0.002 0.000 0.268 67 E C -1.964 174.635 176.600 -0.002 0.000 0.879 67 E CA -2.008 54.390 56.400 -0.002 0.000 0.762 67 E CB 4.079 33.778 29.700 -0.001 0.000 1.199 67 E HN 0.443 8.801 8.360 -0.003 0.000 0.422 68 L N 3.985 125.207 121.223 -0.002 0.000 2.401 68 L HA 0.523 5.048 4.340 -0.002 -0.186 0.266 68 L C 0.102 176.972 176.870 -0.001 0.000 0.991 68 L CA -1.287 53.552 54.840 -0.002 0.000 0.818 68 L CB 3.148 45.206 42.059 -0.002 0.000 1.321 68 L HN 0.151 8.380 8.230 -0.002 0.000 0.413 69 S N 2.220 117.920 115.700 -0.001 0.000 2.555 69 S HA -0.143 4.327 4.470 -0.001 0.000 0.230 69 S C 0.090 174.689 174.600 -0.001 0.000 0.978 69 S CA 2.512 60.711 58.200 -0.001 0.000 0.934 69 S CB 0.403 63.603 63.200 -0.001 0.000 0.766 69 S HN 0.758 9.067 8.310 -0.001 0.000 0.533 70 N N 0.057 118.756 118.700 -0.002 0.000 2.644 70 N HA 0.167 4.906 4.740 -0.002 0.000 0.313 70 N C -1.400 174.109 175.510 -0.002 0.000 1.863 70 N CA -0.278 52.770 53.050 -0.002 0.000 0.918 70 N CB 0.494 38.980 38.487 -0.002 0.000 1.320 70 N HN -0.700 7.621 8.380 -0.002 0.058 0.490 71 S N -1.852 113.847 115.700 -0.002 0.000 2.893 71 S HA 0.334 4.802 4.470 -0.002 0.000 0.258 71 S C -0.205 174.394 174.600 -0.001 0.000 1.034 71 S CA -0.245 57.954 58.200 -0.002 0.000 1.167 71 S CB 1.316 64.515 63.200 -0.002 0.000 1.137 71 S HN -0.504 7.805 8.310 -0.001 0.000 0.650 72 T N -0.382 114.171 114.554 -0.001 0.000 3.023 72 T HA 0.088 4.438 4.350 -0.001 0.000 0.249 72 T C 0.243 174.942 174.700 -0.001 0.000 1.050 72 T CA 0.472 62.572 62.100 -0.001 0.000 1.088 72 T CB 0.315 69.182 68.868 -0.001 0.000 0.946 72 T HN -0.389 7.775 8.240 -0.001 0.075 0.480 73 Q N 0.000 119.799 119.800 -0.001 0.000 2.315 73 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 73 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 73 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 73 Q HN 0.000 8.269 8.270 -0.001 0.000 0.481