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 2zd0_1_C DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIES 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 7 S HA 0.000 4.470 4.470 0.000 0.000 0.327 7 S C 0.000 174.727 174.600 0.212 0.000 1.055 7 S CA 0.000 58.283 58.200 0.139 0.000 1.107 7 S CB 0.000 63.280 63.200 0.133 0.000 0.593 8 D N 2.023 122.545 120.400 0.203 0.000 2.339 8 D HA 0.633 5.272 4.640 -0.002 0.000 0.245 8 D C -0.313 176.144 176.300 0.262 0.000 1.115 8 D CA 0.356 54.461 54.000 0.176 0.000 0.917 8 D CB 0.770 41.611 40.800 0.068 0.000 1.192 8 D HN 0.415 8.785 8.370 0.000 0.000 0.428 9 F N -0.812 119.170 119.950 0.053 0.000 2.626 9 F HA 0.567 5.092 4.527 -0.003 0.000 0.311 9 F C -0.902 174.852 175.800 -0.076 0.000 1.088 9 F CA -1.262 56.699 58.000 -0.064 0.000 0.949 9 F CB 0.736 39.708 39.000 -0.047 0.000 1.322 9 F HN 0.079 8.379 8.300 0.000 0.000 0.461 10 V N 0.063 119.993 119.914 0.027 0.000 2.769 10 V HA 0.891 5.010 4.120 -0.002 0.000 0.312 10 V C -1.213 174.968 176.094 0.145 0.000 1.058 10 V CA -1.034 61.257 62.300 -0.015 0.000 0.952 10 V CB 1.414 33.182 31.823 -0.091 0.000 1.019 10 V HN 0.848 9.038 8.190 0.000 0.000 0.445 11 V N 5.102 125.087 119.914 0.118 0.000 2.409 11 V HA 0.554 4.672 4.120 -0.002 0.000 0.291 11 V C -0.291 175.864 176.094 0.102 0.000 1.020 11 V CA -0.221 62.168 62.300 0.148 0.000 0.848 11 V CB 1.259 33.203 31.823 0.201 0.000 0.990 11 V HN 0.816 9.006 8.190 0.000 0.000 0.430 12 I N 5.004 125.625 120.570 0.085 0.000 2.410 12 I HA 0.485 4.654 4.170 -0.002 0.000 0.286 12 I C -0.184 175.985 176.117 0.087 0.000 1.009 12 I CA -0.386 60.959 61.300 0.075 0.000 1.111 12 I CB 1.661 39.680 38.000 0.033 0.000 1.262 12 I HN 0.498 8.708 8.210 0.000 0.000 0.443 13 K N 5.670 126.148 120.400 0.130 0.000 2.274 13 K HA 0.774 5.092 4.320 -0.002 0.000 0.262 13 K C -0.572 176.073 176.600 0.075 0.000 0.961 13 K CA -0.553 55.788 56.287 0.090 0.000 0.833 13 K CB 1.593 34.139 32.500 0.077 0.000 1.102 13 K HN 0.694 8.944 8.250 0.000 0.000 0.436 14 A N 4.970 127.813 122.820 0.037 0.000 2.409 14 A HA 0.259 4.578 4.320 -0.002 0.000 0.262 14 A C 0.508 178.106 177.584 0.023 0.000 1.113 14 A CA -0.373 51.680 52.037 0.026 0.000 0.790 14 A CB 0.061 19.067 19.000 0.010 0.000 1.046 14 A HN 0.933 9.083 8.150 0.000 0.000 0.496 15 L N 1.261 122.501 121.223 0.029 0.000 2.590 15 L HA 0.212 4.551 4.340 -0.002 0.000 0.227 15 L C 1.070 177.947 176.870 0.012 0.000 1.099 15 L CA 0.344 55.198 54.840 0.023 0.000 0.872 15 L CB -0.167 41.917 42.059 0.041 0.000 1.088 15 L HN 0.946 9.176 8.230 0.000 0.000 0.479 16 E N -1.389 118.816 120.200 0.008 0.000 2.456 16 E HA 0.244 4.593 4.350 -0.002 0.000 0.276 16 E C -1.341 175.258 176.600 -0.002 0.000 0.981 16 E CA -0.918 55.484 56.400 0.002 0.000 0.814 16 E CB 1.386 31.087 29.700 0.002 0.000 1.382 16 E HN -0.149 8.211 8.360 0.000 0.000 0.459 17 D N -0.290 120.107 120.400 -0.005 0.000 2.372 17 D HA 0.285 4.924 4.640 -0.002 0.000 0.243 17 D C 0.695 176.988 176.300 -0.012 0.000 1.121 17 D CA 1.529 55.524 54.000 -0.008 0.000 0.898 17 D CB 1.131 41.926 40.800 -0.008 0.000 1.202 17 D HN 0.833 9.203 8.370 0.000 0.000 0.428 18 G N 0.798 109.588 108.800 -0.016 0.000 2.137 18 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.237 18 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.237 18 G C 0.312 175.193 174.900 -0.031 0.000 1.002 18 G CA -0.114 44.971 45.100 -0.024 0.000 0.702 18 G HN 0.457 8.747 8.290 0.000 0.000 0.515 19 V N 0.649 120.547 119.914 -0.027 0.000 2.655 19 V HA 0.200 4.319 4.120 -0.002 0.000 0.300 19 V C 0.843 176.906 176.094 -0.052 0.000 1.044 19 V CA 0.113 62.394 62.300 -0.032 0.000 1.095 19 V CB 1.163 32.976 31.823 -0.017 0.000 0.952 19 V HN 0.446 8.636 8.190 0.000 0.000 0.485 20 N N 2.872 121.528 118.700 -0.073 0.000 2.392 20 N HA 0.486 5.225 4.740 -0.002 0.000 0.283 20 N C -1.199 174.241 175.510 -0.116 0.000 1.003 20 N CA -0.542 52.441 53.050 -0.112 0.000 0.892 20 N CB 2.099 40.494 38.487 -0.153 0.000 1.193 20 N HN 0.409 8.789 8.380 0.000 0.000 0.487 21 V N 4.414 124.261 119.914 -0.112 0.000 2.347 21 V HA 0.427 4.546 4.120 -0.002 0.000 0.280 21 V C -0.106 175.900 176.094 -0.146 0.000 1.021 21 V CA -0.518 61.722 62.300 -0.099 0.000 0.847 21 V CB 0.799 32.593 31.823 -0.048 0.000 0.990 21 V HN 0.524 8.714 8.190 0.000 0.000 0.444 22 I N 3.918 124.372 120.570 -0.193 0.000 2.378 22 I HA 0.640 4.809 4.170 -0.002 0.000 0.291 22 I C 0.817 176.827 176.117 -0.179 0.000 0.992 22 I CA -0.002 61.127 61.300 -0.285 0.000 1.154 22 I CB 1.879 39.531 38.000 -0.579 0.000 1.315 22 I HN 0.658 8.868 8.210 0.000 0.000 0.448 23 G N 6.356 115.025 108.800 -0.218 0.000 2.332 23 G HA2 0.636 4.595 3.960 -0.002 0.000 0.310 23 G HA3 0.636 4.595 3.960 -0.002 0.000 0.310 23 G C -0.917 173.840 174.900 -0.238 0.000 1.123 23 G CA -0.388 44.588 45.100 -0.208 0.000 0.873 23 G HN 0.290 8.580 8.290 0.000 0.000 0.460 24 L N 1.851 123.127 121.223 0.088 0.000 2.307 24 L HA 0.380 4.718 4.340 -0.002 0.000 0.282 24 L C 1.263 178.322 176.870 0.315 0.000 1.051 24 L CA -0.470 54.497 54.840 0.211 0.000 0.804 24 L CB 1.641 43.832 42.059 0.220 0.000 1.197 24 L HN 0.680 8.910 8.230 0.000 0.000 0.431 25 T N 0.393 115.153 114.554 0.343 0.000 2.934 25 T HA 0.147 4.496 4.350 -0.002 0.000 0.306 25 T C 0.346 175.162 174.700 0.193 0.000 1.042 25 T CA -0.552 61.739 62.100 0.319 0.000 1.145 25 T CB 0.317 69.318 68.868 0.223 0.000 0.982 25 T HN 0.569 8.809 8.240 0.000 0.000 0.544 26 R N 1.664 122.259 120.500 0.158 0.000 2.490 26 R HA 0.526 4.865 4.340 -0.002 0.000 0.280 26 R C 0.691 177.020 176.300 0.048 0.000 1.077 26 R CA 0.788 56.938 56.100 0.083 0.000 1.065 26 R CB -0.204 30.125 30.300 0.048 0.000 1.003 26 R HN 1.184 9.454 8.270 0.000 0.000 0.470 27 G N 1.101 109.919 108.800 0.029 0.000 2.331 27 G HA2 0.015 3.973 3.960 -0.002 0.000 0.402 27 G HA3 0.015 3.973 3.960 -0.002 0.000 0.402 27 G C 0.109 175.019 174.900 0.016 0.000 1.275 27 G CA -0.201 44.909 45.100 0.016 0.000 1.003 27 G HN 0.696 8.986 8.290 0.000 0.000 0.500 28 A N -0.850 121.977 122.820 0.011 0.000 1.940 28 A HA 0.161 4.479 4.320 -0.002 0.000 0.219 28 A C 1.010 178.600 177.584 0.010 0.000 1.176 28 A CA 2.468 54.510 52.037 0.007 0.000 0.631 28 A CB -0.452 18.551 19.000 0.005 0.000 0.814 28 A HN 0.652 8.802 8.150 0.000 0.000 0.446 29 D N -0.517 119.892 120.400 0.015 0.000 2.253 29 D HA 0.491 5.130 4.640 -0.002 0.000 0.249 29 D C -0.697 175.617 176.300 0.024 0.000 1.049 29 D CA 0.426 54.434 54.000 0.014 0.000 0.929 29 D CB 1.287 42.096 40.800 0.016 0.000 1.176 29 D HN 0.061 8.431 8.370 0.000 0.000 0.437 30 T N 1.596 116.154 114.554 0.006 0.000 2.906 30 T HA 0.519 4.868 4.350 -0.002 0.000 0.302 30 T C -0.028 174.643 174.700 -0.049 0.000 1.002 30 T CA -0.946 61.158 62.100 0.008 0.000 0.988 30 T CB 1.236 70.107 68.868 0.004 0.000 0.972 30 T HN 0.393 8.633 8.240 0.000 0.000 0.447 31 R N 1.069 121.556 120.500 -0.022 0.000 2.836 31 R HA 0.725 5.064 4.340 -0.002 0.000 0.269 31 R C -1.385 174.913 176.300 -0.002 0.000 1.010 31 R CA -1.019 55.008 56.100 -0.122 0.000 0.930 31 R CB 0.832 31.102 30.300 -0.050 0.000 1.218 31 R HN 0.203 8.473 8.270 0.000 0.000 0.473 32 F N 2.140 122.100 119.950 0.017 0.000 2.495 32 F HA 0.156 4.683 4.527 -0.001 0.000 0.365 32 F C 1.403 177.212 175.800 0.015 0.000 1.090 32 F CA -0.293 57.685 58.000 -0.037 0.000 1.235 32 F CB 0.467 39.437 39.000 -0.050 0.000 1.119 32 F HN 0.798 9.098 8.300 0.000 0.000 0.562 33 H N -1.023 118.209 119.070 0.270 0.000 2.750 33 H HA 0.291 4.846 4.556 -0.002 0.000 0.263 33 H C -0.337 175.122 175.328 0.218 0.000 0.964 33 H CA 0.110 56.273 56.048 0.192 0.000 1.205 33 H CB 0.124 29.977 29.762 0.152 0.000 1.454 33 H HN 0.603 8.883 8.280 0.000 0.000 0.503 34 H N -0.544 118.479 119.070 -0.078 0.000 3.121 34 H HA 0.486 5.040 4.556 -0.002 0.000 0.337 34 H C -1.755 173.499 175.328 -0.123 0.000 1.198 34 H CA -0.579 55.462 56.048 -0.012 0.000 1.274 34 H CB 1.780 31.615 29.762 0.122 0.000 1.954 34 H HN 0.188 8.468 8.280 0.000 0.000 0.531 35 S N 3.011 118.266 115.700 -0.741 0.000 2.502 35 S HA 0.444 4.913 4.470 -0.002 0.000 0.304 35 S C -1.199 173.005 174.600 -0.660 0.000 1.097 35 S CA -0.660 57.211 58.200 -0.548 0.000 1.045 35 S CB 1.268 64.246 63.200 -0.369 0.000 1.019 35 S HN 0.607 8.917 8.310 0.000 0.000 0.481 36 E N 3.103 123.122 120.200 -0.303 0.000 2.129 36 E HA 0.311 4.660 4.350 -0.002 0.000 0.268 36 E C -0.817 175.731 176.600 -0.086 0.000 0.900 36 E CA -0.495 55.840 56.400 -0.107 0.000 0.755 36 E CB 0.967 30.709 29.700 0.072 0.000 1.117 36 E HN 0.551 8.911 8.360 0.000 0.000 0.410 37 K N 5.224 125.581 120.400 -0.070 0.000 2.297 37 K HA 0.283 4.601 4.320 -0.002 0.000 0.286 37 K C -0.832 175.753 176.600 -0.026 0.000 1.053 37 K CA -0.356 55.899 56.287 -0.053 0.000 0.940 37 K CB 0.404 32.875 32.500 -0.048 0.000 1.019 37 K HN 0.571 8.821 8.250 0.000 0.000 0.475 38 L N 4.392 125.601 121.223 -0.024 0.000 2.325 38 L HA 0.310 4.649 4.340 -0.002 0.000 0.281 38 L C -0.225 176.638 176.870 -0.011 0.000 1.004 38 L CA -1.053 53.780 54.840 -0.012 0.000 0.823 38 L CB 1.648 43.703 42.059 -0.006 0.000 1.236 38 L HN 0.637 8.867 8.230 0.000 0.000 0.415 39 D N 2.123 122.518 120.400 -0.009 0.000 2.383 39 D HA 0.107 4.746 4.640 -0.002 0.000 0.248 39 D C 0.052 176.349 176.300 -0.005 0.000 1.170 39 D CA -0.486 53.509 54.000 -0.008 0.000 0.977 39 D CB 1.141 41.936 40.800 -0.008 0.000 1.120 39 D HN 0.301 8.671 8.370 0.000 0.000 0.481 40 K N -0.160 120.237 120.400 -0.005 0.000 2.530 40 K HA 0.076 4.395 4.320 -0.002 0.000 0.280 40 K C 0.990 177.586 176.600 -0.007 0.000 1.004 40 K CA 1.072 57.356 56.287 -0.004 0.000 1.071 40 K CB -0.085 32.412 32.500 -0.005 0.000 0.876 40 K HN 0.612 8.862 8.250 0.000 0.000 0.487 41 G N 2.766 111.561 108.800 -0.008 0.000 2.268 41 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.240 41 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.240 41 G C -0.244 174.649 174.900 -0.011 0.000 1.010 41 G CA 0.240 45.332 45.100 -0.014 0.000 0.618 41 G HN 0.675 8.965 8.290 0.000 0.000 0.516 42 E N -0.034 120.163 120.200 -0.005 0.000 2.373 42 E HA 0.536 4.885 4.350 -0.002 0.000 0.263 42 E C -0.317 176.286 176.600 0.006 0.000 1.073 42 E CA -0.278 56.121 56.400 -0.002 0.000 0.894 42 E CB 2.125 31.824 29.700 -0.002 0.000 1.008 42 E HN 0.153 8.513 8.360 0.000 0.000 0.420 43 V N 2.981 122.899 119.914 0.007 0.000 2.656 43 V HA 0.353 4.472 4.120 -0.002 0.000 0.307 43 V C -0.981 175.122 176.094 0.015 0.000 1.051 43 V CA -0.852 61.458 62.300 0.018 0.000 0.893 43 V CB 1.799 33.632 31.823 0.017 0.000 0.999 43 V HN 0.411 8.601 8.190 0.000 0.000 0.426 44 L N 5.682 126.918 121.223 0.023 0.000 2.362 44 L HA 0.747 5.085 4.340 -0.002 0.000 0.275 44 L C -1.063 175.822 176.870 0.025 0.000 0.998 44 L CA -0.045 54.804 54.840 0.015 0.000 0.820 44 L CB 1.696 43.763 42.059 0.013 0.000 1.270 44 L HN 0.561 8.791 8.230 0.000 0.000 0.415 45 I N 4.957 125.532 120.570 0.008 0.000 2.382 45 I HA 0.772 4.940 4.170 -0.002 0.000 0.286 45 I C -0.192 175.922 176.117 -0.005 0.000 1.002 45 I CA -0.240 61.074 61.300 0.023 0.000 1.135 45 I CB 1.728 39.699 38.000 -0.048 0.000 1.288 45 I HN 0.678 8.888 8.210 0.000 0.000 0.448 46 A N 5.734 128.567 122.820 0.021 0.000 2.359 46 A HA 0.689 5.008 4.320 -0.002 0.000 0.303 46 A C -0.597 176.958 177.584 -0.048 0.000 1.066 46 A CA -0.645 51.374 52.037 -0.030 0.000 0.730 46 A CB 1.010 19.975 19.000 -0.057 0.000 1.211 46 A HN 0.669 8.819 8.150 0.000 0.000 0.439 47 Q N 0.670 120.456 119.800 -0.024 0.000 2.312 47 Q HA 0.422 4.761 4.340 -0.002 0.000 0.236 47 Q C -1.088 174.842 176.000 -0.117 0.000 0.965 47 Q CA -0.130 55.674 55.803 0.002 0.000 0.894 47 Q CB 0.907 29.691 28.738 0.077 0.000 1.225 47 Q HN 0.651 8.921 8.270 0.000 0.000 0.478 48 F N 0.874 120.888 119.950 0.107 0.000 2.429 48 F HA 0.198 4.724 4.527 -0.001 0.000 0.348 48 F C 1.026 176.875 175.800 0.081 0.000 1.109 48 F CA 0.154 58.207 58.000 0.088 0.000 1.232 48 F CB 0.954 39.991 39.000 0.061 0.000 1.157 48 F HN 0.499 8.799 8.300 0.000 0.000 0.564 49 T N -1.865 112.849 114.554 0.268 0.000 2.696 49 T HA 0.254 4.603 4.350 -0.002 0.000 0.291 49 T C 0.533 175.298 174.700 0.108 0.000 1.095 49 T CA -0.763 61.436 62.100 0.164 0.000 1.026 49 T CB 1.301 70.260 68.868 0.152 0.000 1.390 49 T HN 0.643 8.883 8.240 0.000 0.000 0.513 50 E N -0.817 119.398 120.200 0.025 0.000 2.472 50 E HA -0.128 4.221 4.350 -0.002 0.000 0.200 50 E C 0.808 177.219 176.600 -0.316 0.000 1.046 50 E CA 1.095 57.417 56.400 -0.131 0.000 0.871 50 E CB -0.130 29.462 29.700 -0.181 0.000 0.806 50 E HN 0.755 9.115 8.360 0.000 0.000 0.533 51 H N -1.810 117.273 119.070 0.023 0.000 3.058 51 H HA 0.245 4.799 4.556 -0.002 0.000 0.258 51 H C -0.445 174.928 175.328 0.075 0.000 1.015 51 H CA 0.454 56.488 56.048 -0.025 0.000 1.210 51 H CB 1.320 30.976 29.762 -0.176 0.000 1.481 51 H HN -0.108 8.172 8.280 0.000 0.000 0.492 52 T N 0.128 114.846 114.554 0.274 0.000 2.847 52 T HA 0.243 4.591 4.350 -0.002 0.000 0.291 52 T C 0.386 175.316 174.700 0.383 0.000 0.998 52 T CA -0.456 61.875 62.100 0.386 0.000 0.967 52 T CB 1.414 70.526 68.868 0.406 0.000 0.954 52 T HN 0.276 8.516 8.240 0.000 0.000 0.441 53 S N 0.845 116.745 115.700 0.334 0.000 2.603 53 S HA 0.657 5.126 4.470 -0.002 0.000 0.232 53 S C 0.406 175.148 174.600 0.238 0.000 1.016 53 S CA -0.395 57.951 58.200 0.243 0.000 0.976 53 S CB 0.573 63.828 63.200 0.093 0.000 0.921 53 S HN 0.893 9.203 8.310 0.000 0.000 0.516 54 A N 1.055 124.107 122.820 0.388 0.000 2.540 54 A HA 0.756 5.075 4.320 -0.002 0.000 0.297 54 A C -1.322 176.452 177.584 0.316 0.000 1.056 54 A CA -0.675 51.575 52.037 0.353 0.000 0.700 54 A CB 0.978 20.094 19.000 0.193 0.000 1.280 54 A HN 0.369 8.519 8.150 0.000 0.000 0.398 55 I N 1.357 122.093 120.570 0.276 0.000 2.509 55 I HA 0.499 4.668 4.170 -0.002 0.000 0.293 55 I C -0.188 175.968 176.117 0.066 0.000 1.020 55 I CA -0.586 60.774 61.300 0.100 0.000 1.088 55 I CB 2.351 40.336 38.000 -0.026 0.000 1.267 55 I HN 0.664 8.874 8.210 0.000 0.000 0.430 56 K N 5.415 125.815 120.400 -0.001 0.000 2.376 56 K HA 0.670 4.989 4.320 -0.002 0.000 0.257 56 K C -1.676 174.884 176.600 -0.067 0.000 0.939 56 K CA -0.536 55.739 56.287 -0.022 0.000 0.809 56 K CB 2.156 34.633 32.500 -0.037 0.000 1.121 56 K HN 0.393 8.643 8.250 0.000 0.000 0.425 57 V N 4.850 124.740 119.914 -0.041 0.000 2.384 57 V HA 0.478 4.597 4.120 -0.002 0.000 0.287 57 V C -0.446 175.620 176.094 -0.046 0.000 1.020 57 V CA -0.835 61.437 62.300 -0.048 0.000 0.850 57 V CB 1.382 33.190 31.823 -0.025 0.000 0.987 57 V HN 0.736 8.926 8.190 0.000 0.000 0.436 58 R N 2.990 123.452 120.500 -0.062 0.000 2.437 58 R HA 0.783 5.122 4.340 -0.002 0.000 0.310 58 R C 0.227 176.505 176.300 -0.038 0.000 0.955 58 R CA -0.105 55.965 56.100 -0.050 0.000 0.851 58 R CB 1.988 32.246 30.300 -0.070 0.000 1.161 58 R HN 1.141 9.411 8.270 0.000 0.000 0.446 59 G N 1.772 110.559 108.800 -0.022 0.000 2.515 59 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.686 59 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.686 59 G C -1.253 173.646 174.900 -0.002 0.000 1.274 59 G CA -1.052 44.040 45.100 -0.014 0.000 0.874 59 G HN 0.497 8.787 8.290 0.000 0.000 0.631 60 K N 0.419 120.822 120.400 0.005 0.000 2.363 60 K HA 0.552 4.871 4.320 -0.002 0.000 0.289 60 K C 0.437 177.054 176.600 0.029 0.000 1.063 60 K CA 0.541 56.838 56.287 0.017 0.000 0.967 60 K CB 0.008 32.519 32.500 0.018 0.000 0.987 60 K HN 1.279 9.529 8.250 0.000 0.000 0.473 61 A N 4.413 127.256 122.820 0.039 0.000 2.454 61 A HA 0.373 4.692 4.320 -0.002 0.000 0.302 61 A C -1.983 175.667 177.584 0.109 0.000 1.079 61 A CA -0.739 51.336 52.037 0.064 0.000 0.731 61 A CB 0.876 19.898 19.000 0.037 0.000 1.299 61 A HN 0.760 8.910 8.150 0.000 0.000 0.413 62 Y N 1.444 121.746 120.300 0.002 0.000 2.331 62 Y HA 0.724 5.273 4.550 -0.002 0.000 0.338 62 Y C -0.896 175.009 175.900 0.009 0.000 0.992 62 Y CA -0.580 57.524 58.100 0.006 0.000 1.121 62 Y CB 0.941 39.406 38.460 0.007 0.000 1.184 62 Y HN 0.524 8.804 8.280 0.000 0.000 0.469 63 I N 6.496 126.909 120.570 -0.262 0.000 2.466 63 I HA 0.319 4.487 4.170 -0.002 0.000 0.289 63 I C -1.084 174.879 176.117 -0.257 0.000 1.026 63 I CA -0.787 60.427 61.300 -0.144 0.000 1.078 63 I CB 2.083 40.030 38.000 -0.089 0.000 1.249 63 I HN 0.558 8.768 8.210 0.000 0.000 0.429 64 Q N 4.482 124.224 119.800 -0.097 0.000 2.316 64 Q HA 0.597 4.936 4.340 -0.002 0.000 0.264 64 Q C -0.370 175.581 176.000 -0.081 0.000 0.987 64 Q CA -0.710 55.044 55.803 -0.081 0.000 0.852 64 Q CB 2.762 31.522 28.738 0.035 0.000 1.287 64 Q HN 0.772 9.042 8.270 0.000 0.000 0.448 65 T N -2.285 112.200 114.554 -0.116 0.000 2.831 65 T HA 0.361 4.710 4.350 -0.002 0.000 0.287 65 T C 0.700 175.261 174.700 -0.230 0.000 1.070 65 T CA -0.885 61.100 62.100 -0.192 0.000 1.010 65 T CB 1.413 70.187 68.868 -0.157 0.000 1.264 65 T HN 0.651 8.891 8.240 0.000 0.000 0.532 66 R N -0.589 119.701 120.500 -0.350 0.000 2.170 66 R HA -0.152 4.186 4.340 -0.002 0.000 0.242 66 R C 1.543 177.725 176.300 -0.197 0.000 1.145 66 R CA 1.605 57.518 56.100 -0.312 0.000 0.984 66 R CB -0.384 29.689 30.300 -0.379 0.000 0.869 66 R HN 0.646 8.916 8.270 0.000 0.000 0.455 67 H N -1.630 117.404 119.070 -0.060 0.000 2.551 67 H HA 0.302 4.856 4.556 -0.002 0.000 0.266 67 H C 1.003 176.304 175.328 -0.045 0.000 0.964 67 H CA 0.926 56.947 56.048 -0.044 0.000 1.180 67 H CB 0.792 30.532 29.762 -0.037 0.000 1.408 67 H HN 0.436 8.716 8.280 0.000 0.000 0.563 68 G N -0.388 108.433 108.800 0.035 0.000 2.334 68 G HA2 -0.029 3.929 3.960 -0.002 0.000 0.315 68 G HA3 -0.029 3.929 3.960 -0.002 0.000 0.315 68 G C -1.273 173.594 174.900 -0.054 0.000 1.284 68 G CA -0.459 44.640 45.100 -0.001 0.000 0.985 68 G HN 0.089 8.379 8.290 0.000 0.000 0.504 69 V N 0.447 120.309 119.914 -0.086 0.000 2.732 69 V HA 0.675 4.793 4.120 -0.002 0.000 0.297 69 V C 0.602 176.584 176.094 -0.186 0.000 1.060 69 V CA -0.240 61.937 62.300 -0.206 0.000 1.038 69 V CB 1.499 33.194 31.823 -0.214 0.000 1.003 69 V HN 0.794 8.984 8.190 0.000 0.000 0.481 70 I N 3.133 123.544 120.570 -0.265 0.000 2.529 70 I HA 0.435 4.604 4.170 -0.002 0.000 0.284 70 I C -0.640 175.346 176.117 -0.217 0.000 1.088 70 I CA -0.183 61.013 61.300 -0.174 0.000 1.062 70 I CB 1.394 39.338 38.000 -0.093 0.000 1.218 70 I HN 0.863 9.073 8.210 0.000 0.000 0.442 71 E N 6.703 126.819 120.200 -0.140 0.000 2.191 71 E HA 0.745 5.094 4.350 -0.002 0.000 0.263 71 E C -1.084 175.525 176.600 0.014 0.000 0.881 71 E CA -0.171 56.196 56.400 -0.055 0.000 0.757 71 E CB 1.480 31.208 29.700 0.046 0.000 1.147 71 E HN 0.689 9.049 8.360 0.000 0.000 0.414 72 S N 0.000 115.722 115.700 0.037 0.000 2.498 72 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 72 S CA 0.000 58.219 58.200 0.032 0.000 1.107 72 S CB 0.000 63.215 63.200 0.024 0.000 0.593 72 S HN 0.000 8.310 8.310 0.000 0.000 0.517