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 1qq3_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADLEDNMETL NDNLKVIEKA DNAAQVKDAL TKMRAAALDA QKATPPKLED DATA SEQUENCE KSPDSPEMKD FRHGFDILVG QIDDALKLAN EGKVKEAQAA AEQLKTTCNA DATA SEQUENCE YHQKYR 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 A HA 0.000 4.308 4.320 -0.020 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 D N 1.307 121.701 120.400 -0.010 0.000 2.896 2 D HA 0.202 4.847 4.640 0.009 0.000 0.241 2 D C -0.570 175.728 176.300 -0.004 0.000 1.188 2 D CA -0.043 53.957 54.000 0.000 0.000 0.879 2 D CB 3.114 43.916 40.800 0.003 0.000 1.553 2 D HN 0.098 8.457 8.370 -0.019 0.000 0.515 3 L N 3.034 124.265 121.223 0.013 0.000 2.079 3 L HA -0.309 4.237 4.340 -0.017 -0.216 0.210 3 L C 0.646 177.534 176.870 0.029 0.000 1.081 3 L CA 3.044 57.898 54.840 0.024 0.000 0.752 3 L CB 0.582 42.691 42.059 0.083 0.000 0.896 3 L HN 0.433 8.678 8.230 0.026 0.000 0.433 4 E N -3.612 116.606 120.200 0.030 0.000 2.110 4 E HA -0.423 3.953 4.350 0.044 0.000 0.193 4 E C 1.240 177.851 176.600 0.018 0.000 0.988 4 E CA 3.453 59.871 56.400 0.030 0.000 0.804 4 E CB -1.610 28.104 29.700 0.024 0.000 0.745 4 E HN -0.044 8.333 8.360 0.027 0.000 0.458 5 D N -0.955 119.448 120.400 0.006 0.000 2.144 5 D HA -0.237 4.403 4.640 0.000 0.000 0.199 5 D C 2.409 178.699 176.300 -0.017 0.000 0.984 5 D CA 3.566 57.563 54.000 -0.004 0.000 0.834 5 D CB -0.387 40.407 40.800 -0.010 0.000 0.955 5 D HN 0.204 8.512 8.370 0.006 0.066 0.465 6 N N -0.123 118.557 118.700 -0.033 0.000 2.142 6 N HA -0.333 4.361 4.740 -0.075 0.000 0.186 6 N C 1.999 177.482 175.510 -0.045 0.000 1.023 6 N CA 3.025 56.032 53.050 -0.072 0.000 0.852 6 N CB 0.013 38.411 38.487 -0.148 0.000 0.998 6 N HN -0.121 8.016 8.380 -0.026 0.227 0.424 7 M N -0.145 119.457 119.600 0.003 0.000 2.099 7 M HA -0.282 4.239 4.480 0.067 0.000 0.262 7 M C 2.048 178.377 176.300 0.049 0.000 1.067 7 M CA 2.423 57.758 55.300 0.058 0.000 1.124 7 M CB -1.013 31.651 32.600 0.105 0.000 1.353 7 M HN 0.190 8.471 8.290 0.009 0.014 0.410 8 E N -0.629 119.590 120.200 0.033 0.000 2.077 8 E HA -0.375 3.997 4.350 0.036 0.000 0.193 8 E C 2.510 179.117 176.600 0.011 0.000 0.989 8 E CA 3.261 59.676 56.400 0.025 0.000 0.800 8 E CB -0.311 29.400 29.700 0.017 0.000 0.746 8 E HN 0.044 8.421 8.360 0.028 0.000 0.452 9 T N 2.314 116.865 114.554 -0.004 0.000 2.821 9 T HA -0.229 4.114 4.350 -0.011 0.000 0.267 9 T C 1.819 176.508 174.700 -0.018 0.000 1.046 9 T CA 5.229 67.320 62.100 -0.016 0.000 1.139 9 T CB -0.343 68.508 68.868 -0.029 0.000 0.871 9 T HN -0.051 8.103 8.240 -0.007 0.082 0.454 10 L N -0.209 121.003 121.223 -0.019 0.000 2.093 10 L HA -0.390 3.930 4.340 -0.033 0.000 0.208 10 L C 2.005 178.869 176.870 -0.009 0.000 1.085 10 L CA 3.295 58.122 54.840 -0.021 0.000 0.755 10 L CB -0.994 41.053 42.059 -0.019 0.000 0.904 10 L HN 0.323 8.358 8.230 -0.016 0.186 0.435 11 N N -1.019 117.685 118.700 0.007 0.000 2.188 11 N HA -0.338 4.405 4.740 0.005 0.000 0.184 11 N C 1.653 177.166 175.510 0.005 0.000 1.018 11 N CA 3.184 56.241 53.050 0.012 0.000 0.858 11 N CB -0.244 38.262 38.487 0.032 0.000 0.989 11 N HN -0.405 7.976 8.380 0.016 0.008 0.426 12 D N 0.148 120.550 120.400 0.003 0.000 2.104 12 D HA -0.301 4.340 4.640 0.002 0.000 0.194 12 D C 2.345 178.641 176.300 -0.005 0.000 0.994 12 D CA 3.544 57.544 54.000 -0.001 0.000 0.830 12 D CB -0.268 40.531 40.800 -0.003 0.000 0.959 12 D HN 0.184 8.556 8.370 0.004 0.000 0.452 13 N N -0.312 118.382 118.700 -0.010 0.000 2.188 13 N HA -0.242 4.490 4.740 -0.013 0.000 0.184 13 N C 2.476 177.978 175.510 -0.013 0.000 1.018 13 N CA 3.035 56.077 53.050 -0.014 0.000 0.858 13 N CB 0.130 38.605 38.487 -0.020 0.000 0.989 13 N HN -0.385 7.988 8.380 -0.012 0.000 0.426 14 L N 0.702 121.917 121.223 -0.013 0.000 2.083 14 L HA -0.223 4.107 4.340 -0.016 0.000 0.209 14 L C 1.142 178.007 176.870 -0.009 0.000 1.083 14 L CA 2.753 57.585 54.840 -0.013 0.000 0.752 14 L CB -0.276 41.774 42.059 -0.015 0.000 0.899 14 L HN 0.224 8.360 8.230 -0.012 0.088 0.433 15 K N -0.296 120.101 120.400 -0.005 0.000 2.002 15 K HA -0.360 3.959 4.320 -0.002 0.000 0.209 15 K C 2.322 178.920 176.600 -0.004 0.000 1.048 15 K CA 3.607 59.892 56.287 -0.002 0.000 0.930 15 K CB -0.328 32.172 32.500 0.001 0.000 0.714 15 K HN -0.286 7.949 8.250 -0.004 0.013 0.438 16 V N 0.009 119.920 119.914 -0.005 0.000 2.332 16 V HA -0.542 3.575 4.120 -0.005 0.000 0.248 16 V C 2.210 178.300 176.094 -0.007 0.000 1.055 16 V CA 4.017 66.313 62.300 -0.006 0.000 1.038 16 V CB 0.013 31.832 31.823 -0.007 0.000 0.651 16 V HN -0.386 7.800 8.190 -0.006 0.000 0.450 17 I N -1.099 119.466 120.570 -0.009 0.000 2.179 17 I HA -0.592 3.572 4.170 -0.010 0.000 0.242 17 I C 2.593 178.705 176.117 -0.008 0.000 1.088 17 I CA 4.413 65.707 61.300 -0.010 0.000 1.357 17 I CB -0.177 37.815 38.000 -0.013 0.000 1.051 17 I HN 0.108 8.306 8.210 -0.010 0.006 0.409 18 E N 0.575 120.770 120.200 -0.007 0.000 2.110 18 E HA -0.277 4.069 4.350 -0.006 0.000 0.193 18 E C 1.270 177.867 176.600 -0.004 0.000 0.988 18 E CA 2.800 59.197 56.400 -0.006 0.000 0.804 18 E CB -0.052 29.646 29.700 -0.005 0.000 0.745 18 E HN -0.374 7.981 8.360 -0.008 0.000 0.458 19 K N -3.975 116.423 120.400 -0.004 0.000 2.404 19 K HA -0.009 4.310 4.320 -0.003 0.000 0.194 19 K C -0.908 175.690 176.600 -0.004 0.000 1.023 19 K CA -0.428 55.858 56.287 -0.003 0.000 1.094 19 K CB 0.951 33.449 32.500 -0.002 0.000 0.841 19 K HN -0.545 7.593 8.250 -0.004 0.109 0.523 20 A N 0.011 122.828 122.820 -0.005 0.000 2.366 20 A HA -0.134 4.183 4.320 -0.005 0.000 0.250 20 A C -0.788 176.793 177.584 -0.005 0.000 1.099 20 A CA 0.753 52.787 52.037 -0.005 0.000 0.794 20 A CB 0.351 19.346 19.000 -0.007 0.000 1.056 20 A HN -0.595 7.356 8.150 -0.006 0.195 0.499 21 D N -1.987 118.410 120.400 -0.005 0.000 2.331 21 D HA 0.038 4.676 4.640 -0.004 0.000 0.300 21 D C -0.732 175.565 176.300 -0.005 0.000 1.090 21 D CA 0.770 54.768 54.000 -0.004 0.000 0.905 21 D CB 1.121 41.919 40.800 -0.004 0.000 1.600 21 D HN 0.322 8.689 8.370 -0.005 0.000 0.511 22 N N -0.799 117.898 118.700 -0.005 0.000 2.443 22 N HA 0.149 4.886 4.740 -0.005 0.000 0.293 22 N C 0.387 175.893 175.510 -0.006 0.000 1.159 22 N CA -0.911 52.136 53.050 -0.005 0.000 0.904 22 N CB 1.102 39.586 38.487 -0.005 0.000 1.214 22 N HN -0.361 8.016 8.380 -0.005 0.000 0.513 23 A N 2.427 125.243 122.820 -0.006 0.000 1.865 23 A HA -0.285 4.030 4.320 -0.008 0.000 0.217 23 A C 1.685 179.264 177.584 -0.008 0.000 1.191 23 A CA 3.250 55.283 52.037 -0.007 0.000 0.623 23 A CB -0.502 18.494 19.000 -0.007 0.000 0.826 23 A HN 0.590 8.737 8.150 -0.006 0.000 0.444 24 A N -2.593 120.223 122.820 -0.007 0.000 1.978 24 A HA -0.245 4.070 4.320 -0.009 0.000 0.220 24 A C 2.524 180.103 177.584 -0.009 0.000 1.170 24 A CA 2.932 54.964 52.037 -0.008 0.000 0.636 24 A CB -0.934 18.062 19.000 -0.007 0.000 0.810 24 A HN 0.365 8.511 8.150 -0.007 0.000 0.448 25 Q N -1.562 118.233 119.800 -0.008 0.000 2.083 25 Q HA -0.288 4.047 4.340 -0.009 0.000 0.198 25 Q C 2.594 178.588 176.000 -0.010 0.000 0.969 25 Q CA 2.971 58.769 55.803 -0.008 0.000 0.838 25 Q CB -0.074 28.660 28.738 -0.007 0.000 0.900 25 Q HN -0.568 7.578 8.270 -0.007 0.120 0.436 26 V N 1.293 121.201 119.914 -0.010 0.000 2.287 26 V HA -0.643 3.470 4.120 -0.012 0.000 0.248 26 V C 1.678 177.764 176.094 -0.013 0.000 1.053 26 V CA 4.972 67.266 62.300 -0.011 0.000 1.027 26 V CB -0.263 31.553 31.823 -0.011 0.000 0.646 26 V HN -0.129 8.056 8.190 -0.009 0.000 0.447 27 K N -0.744 119.649 120.400 -0.013 0.000 2.026 27 K HA -0.474 3.837 4.320 -0.015 0.000 0.208 27 K C 1.964 178.555 176.600 -0.015 0.000 1.048 27 K CA 4.051 60.330 56.287 -0.014 0.000 0.929 27 K CB -0.233 32.260 32.500 -0.012 0.000 0.713 27 K HN 0.052 8.295 8.250 -0.011 0.000 0.439 28 D N -1.444 118.947 120.400 -0.014 0.000 2.144 28 D HA -0.192 4.439 4.640 -0.016 0.000 0.200 28 D C 1.744 178.034 176.300 -0.017 0.000 0.978 28 D CA 2.987 56.978 54.000 -0.015 0.000 0.833 28 D CB 0.026 40.818 40.800 -0.013 0.000 0.961 28 D HN -0.267 8.095 8.370 -0.012 0.000 0.470 29 A N 0.158 122.968 122.820 -0.016 0.000 1.933 29 A HA -0.137 4.324 4.320 -0.018 -0.152 0.218 29 A C 2.150 179.721 177.584 -0.022 0.000 1.175 29 A CA 2.964 54.990 52.037 -0.018 0.000 0.628 29 A CB -0.390 18.601 19.000 -0.015 0.000 0.814 29 A HN -0.146 7.996 8.150 -0.014 0.000 0.444 30 L N -2.942 118.268 121.223 -0.022 0.000 2.093 30 L HA -0.398 3.926 4.340 -0.028 0.000 0.208 30 L C 2.461 179.314 176.870 -0.029 0.000 1.085 30 L CA 2.918 57.742 54.840 -0.026 0.000 0.755 30 L CB -0.296 41.749 42.059 -0.024 0.000 0.904 30 L HN 0.161 8.265 8.230 -0.019 0.115 0.435 31 T N 1.368 115.907 114.554 -0.026 0.000 2.777 31 T HA -0.395 3.938 4.350 -0.029 0.000 0.266 31 T C 1.767 176.448 174.700 -0.032 0.000 1.040 31 T CA 5.116 67.199 62.100 -0.028 0.000 1.141 31 T CB -0.523 68.331 68.868 -0.023 0.000 0.868 31 T HN -0.067 8.063 8.240 -0.023 0.096 0.444 32 K N 1.939 122.321 120.400 -0.030 0.000 2.026 32 K HA -0.290 4.009 4.320 -0.035 0.000 0.208 32 K C 2.349 178.923 176.600 -0.044 0.000 1.048 32 K CA 3.668 59.934 56.287 -0.034 0.000 0.929 32 K CB 0.031 32.515 32.500 -0.027 0.000 0.713 32 K HN -0.056 8.178 8.250 -0.026 0.000 0.439 33 M N -3.803 115.772 119.600 -0.043 0.000 2.358 33 M HA -0.256 4.188 4.480 -0.061 0.000 0.264 33 M C 1.880 178.140 176.300 -0.067 0.000 1.064 33 M CA 3.508 58.776 55.300 -0.054 0.000 1.093 33 M CB -0.587 31.986 32.600 -0.045 0.000 1.401 33 M HN -0.007 8.261 8.290 -0.036 0.000 0.440 34 R N 0.484 120.950 120.500 -0.057 0.000 2.073 34 R HA -0.380 3.921 4.340 -0.065 0.000 0.229 34 R C 1.888 178.144 176.300 -0.073 0.000 1.120 34 R CA 3.586 59.649 56.100 -0.061 0.000 0.967 34 R CB 0.093 30.365 30.300 -0.046 0.000 0.862 34 R HN 0.001 8.100 8.270 -0.047 0.143 0.436 35 A N -1.312 121.470 122.820 -0.064 0.000 1.877 35 A HA -0.325 3.957 4.320 -0.062 0.000 0.216 35 A C 1.559 179.088 177.584 -0.093 0.000 1.186 35 A CA 3.158 55.155 52.037 -0.066 0.000 0.620 35 A CB -0.619 18.351 19.000 -0.050 0.000 0.822 35 A HN 0.165 8.282 8.150 -0.054 0.000 0.443 36 A N -2.430 120.329 122.820 -0.101 0.000 1.930 36 A HA -0.273 3.975 4.320 -0.120 0.000 0.217 36 A C 1.909 179.353 177.584 -0.234 0.000 1.175 36 A CA 2.797 54.753 52.037 -0.135 0.000 0.627 36 A CB -0.627 18.309 19.000 -0.106 0.000 0.815 36 A HN 0.145 8.246 8.150 -0.083 0.000 0.443 37 A N -1.632 121.039 122.820 -0.248 0.000 1.969 37 A HA -0.343 3.553 4.320 -0.705 0.000 0.218 37 A C 1.922 179.289 177.584 -0.363 0.000 1.169 37 A CA 2.710 54.508 52.037 -0.398 0.000 0.635 37 A CB -0.517 18.368 19.000 -0.191 0.000 0.810 37 A HN -0.029 7.911 8.150 -0.168 0.109 0.445 38 L N -2.179 118.927 121.223 -0.194 0.000 2.017 38 L HA -0.465 3.814 4.340 -0.102 0.000 0.208 38 L C 2.086 178.873 176.870 -0.139 0.000 1.073 38 L CA 2.961 57.724 54.840 -0.128 0.000 0.745 38 L CB -0.193 41.819 42.059 -0.079 0.000 0.894 38 L HN -0.040 7.995 8.230 -0.157 0.101 0.432 39 D N -1.855 118.455 120.400 -0.151 0.000 2.178 39 D HA -0.197 4.401 4.640 -0.070 0.000 0.202 39 D C 2.478 178.688 176.300 -0.150 0.000 0.974 39 D CA 3.324 57.255 54.000 -0.114 0.000 0.841 39 D CB 0.163 40.909 40.800 -0.090 0.000 0.953 39 D HN -0.279 7.930 8.370 -0.153 0.070 0.478 40 A N -0.823 121.795 122.820 -0.336 0.000 1.978 40 A HA -0.187 4.116 4.320 -0.269 -0.145 0.220 40 A C 2.263 179.709 177.584 -0.230 0.000 1.170 40 A CA 2.707 54.435 52.037 -0.516 0.000 0.636 40 A CB -0.499 17.627 19.000 -1.457 0.000 0.810 40 A HN 0.055 7.777 8.150 -0.391 0.193 0.448 41 Q N -3.198 116.498 119.800 -0.172 0.000 2.234 41 Q HA -0.257 4.154 4.340 0.118 0.000 0.206 41 Q C 0.775 176.863 176.000 0.147 0.000 0.980 41 Q CA 2.622 58.453 55.803 0.048 0.000 0.869 41 Q CB 0.134 28.876 28.738 0.006 0.000 0.912 41 Q HN -0.400 7.573 8.270 -0.269 0.136 0.436 42 K N -5.790 114.679 120.400 0.114 0.000 2.447 42 K HA 0.149 4.581 4.320 0.187 0.000 0.205 42 K C -0.270 176.411 176.600 0.136 0.000 1.059 42 K CA -1.114 55.254 56.287 0.135 0.000 1.065 42 K CB 0.557 33.100 32.500 0.072 0.000 0.885 42 K HN -0.546 7.584 8.250 0.040 0.144 0.545 43 A N 1.620 124.529 122.820 0.149 0.000 2.310 43 A HA 0.017 4.386 4.320 0.082 0.000 0.260 43 A C -0.387 177.300 177.584 0.173 0.000 1.112 43 A CA 0.212 52.327 52.037 0.131 0.000 0.804 43 A CB 0.901 19.963 19.000 0.104 0.000 1.081 43 A HN -0.774 7.346 8.150 0.159 0.126 0.499 44 T N 0.832 115.444 114.554 0.096 0.000 2.912 44 T HA 0.253 4.611 4.350 0.013 0.000 0.326 44 T C -1.877 172.826 174.700 0.005 0.000 1.080 44 T CA -2.436 59.684 62.100 0.033 0.000 1.000 44 T CB 0.872 69.750 68.868 0.017 0.000 1.008 44 T HN 0.083 8.367 8.240 0.073 0.000 0.473 45 P HA 0.326 4.760 4.420 0.023 0.000 0.275 45 P C -1.568 175.690 177.300 -0.070 0.000 1.227 45 P CA -2.093 60.985 63.100 -0.037 0.000 0.781 45 P CB 0.155 31.825 31.700 -0.050 0.000 0.906 46 P HA -0.153 4.244 4.420 -0.039 0.000 0.221 46 P C 1.230 178.498 177.300 -0.053 0.000 1.150 46 P CA 1.913 64.991 63.100 -0.037 0.000 0.800 46 P CB 0.244 31.933 31.700 -0.019 0.000 0.787 47 K N -1.153 119.215 120.400 -0.053 0.000 2.217 47 K HA -0.086 4.203 4.320 -0.052 0.000 0.202 47 K C 0.330 176.869 176.600 -0.102 0.000 1.051 47 K CA 1.105 57.357 56.287 -0.058 0.000 0.952 47 K CB -0.184 32.306 32.500 -0.017 0.000 0.736 47 K HN 0.312 8.514 8.250 -0.035 0.027 0.453 48 L N -1.494 119.632 121.223 -0.162 0.000 2.783 48 L HA 0.236 4.485 4.340 -0.151 0.000 0.265 48 L C -1.193 175.551 176.870 -0.210 0.000 1.398 48 L CA -0.939 53.773 54.840 -0.214 0.000 0.802 48 L CB 0.411 42.266 42.059 -0.339 0.000 1.126 48 L HN -0.698 7.293 8.230 -0.172 0.137 0.529 49 E N 2.437 122.562 120.200 -0.126 0.000 2.014 49 E HA -0.249 4.091 4.350 -0.104 -0.052 0.190 49 E C 0.845 177.404 176.600 -0.068 0.000 0.980 49 E CA 3.125 59.470 56.400 -0.091 0.000 0.807 49 E CB 0.559 30.224 29.700 -0.058 0.000 0.770 49 E HN -0.710 7.589 8.360 -0.102 0.000 0.451 50 D N -1.585 118.781 120.400 -0.055 0.000 2.370 50 D HA 0.057 4.680 4.640 -0.028 0.000 0.230 50 D C -1.108 175.172 176.300 -0.033 0.000 1.143 50 D CA -0.180 53.798 54.000 -0.036 0.000 0.834 50 D CB -0.285 40.497 40.800 -0.031 0.000 0.944 50 D HN 0.171 8.506 8.370 -0.058 0.000 0.504 51 K N -1.398 118.978 120.400 -0.040 0.000 2.319 51 K HA 0.024 4.330 4.320 -0.024 0.000 0.265 51 K C -0.130 176.466 176.600 -0.005 0.000 1.000 51 K CA -0.044 56.229 56.287 -0.023 0.000 0.943 51 K CB -0.279 32.211 32.500 -0.017 0.000 0.950 51 K HN -0.333 7.802 8.250 -0.059 0.080 0.485 52 S N 1.848 117.548 115.700 0.001 0.000 2.559 52 S HA -0.093 4.380 4.470 0.005 0.000 0.282 52 S C 0.393 175.005 174.600 0.020 0.000 1.336 52 S CA -0.783 57.422 58.200 0.008 0.000 1.037 52 S CB 0.238 63.442 63.200 0.008 0.000 0.853 52 S HN 0.242 8.550 8.310 -0.003 0.000 0.523 53 P HA 0.063 4.505 4.420 0.037 0.000 0.225 53 P C -0.929 176.392 177.300 0.034 0.000 1.156 53 P CA 1.300 64.418 63.100 0.030 0.000 0.787 53 P CB 0.264 31.978 31.700 0.024 0.000 0.802 54 D N -2.497 117.919 120.400 0.027 0.000 2.788 54 D HA 0.203 4.861 4.640 0.030 0.000 0.289 54 D C -1.275 175.040 176.300 0.026 0.000 1.340 54 D CA -0.578 53.437 54.000 0.026 0.000 0.831 54 D CB -0.046 40.765 40.800 0.019 0.000 1.103 54 D HN -0.080 8.270 8.370 0.022 0.033 0.476 55 S N -0.635 115.085 115.700 0.034 0.000 2.648 55 S HA 0.525 5.009 4.470 0.023 0.000 0.305 55 S C -1.664 172.962 174.600 0.043 0.000 1.094 55 S CA -2.935 55.283 58.200 0.031 0.000 0.983 55 S CB 1.646 64.862 63.200 0.026 0.000 1.101 55 S HN -0.632 7.640 8.310 0.041 0.063 0.514 56 P HA 0.123 4.569 4.420 0.043 0.000 0.258 56 P C -1.713 175.629 177.300 0.070 0.000 1.403 56 P CA 0.749 63.874 63.100 0.043 0.000 0.826 56 P CB -0.180 31.535 31.700 0.025 0.000 1.414 57 E N -3.395 116.856 120.200 0.086 0.000 2.367 57 E HA 0.105 4.547 4.350 0.153 0.000 0.204 57 E C 0.363 177.089 176.600 0.210 0.000 0.840 57 E CA 0.938 57.413 56.400 0.125 0.000 1.051 57 E CB 1.124 30.857 29.700 0.055 0.000 1.051 57 E HN -0.758 7.520 8.360 0.073 0.126 0.509 58 M N 1.819 121.523 119.600 0.172 0.000 2.175 58 M HA -0.330 4.340 4.480 0.316 0.000 0.264 58 M C 1.401 177.859 176.300 0.264 0.000 1.063 58 M CA 3.711 59.155 55.300 0.240 0.000 1.119 58 M CB -0.007 32.688 32.600 0.158 0.000 1.377 58 M HN -0.509 7.851 8.290 0.116 0.000 0.415 59 K N -1.405 119.095 120.400 0.167 0.000 2.057 59 K HA -0.325 4.059 4.320 0.107 0.000 0.206 59 K C 2.148 178.829 176.600 0.135 0.000 1.050 59 K CA 3.460 59.817 56.287 0.118 0.000 0.935 59 K CB -0.292 32.246 32.500 0.063 0.000 0.715 59 K HN -0.751 7.580 8.250 0.135 0.000 0.439 60 D N -2.044 118.471 120.400 0.192 0.000 2.277 60 D HA -0.147 4.599 4.640 0.177 0.000 0.208 60 D C 1.554 178.085 176.300 0.385 0.000 0.962 60 D CA 2.617 56.772 54.000 0.258 0.000 0.865 60 D CB -0.141 40.819 40.800 0.266 0.000 0.939 60 D HN -0.078 8.403 8.370 0.185 0.000 0.510 61 F N 0.980 121.081 119.950 0.252 0.000 2.014 61 F HA -0.320 4.435 4.527 0.381 0.000 0.295 61 F C 1.153 176.860 175.800 -0.155 0.000 1.145 61 F CA 2.714 60.829 58.000 0.192 0.000 1.178 61 F CB 0.083 39.206 39.000 0.205 0.000 0.972 61 F HN -0.176 8.383 8.300 0.478 0.028 0.476 62 R N -2.074 118.051 120.500 -0.625 0.000 2.159 62 R HA -0.551 3.113 4.340 -1.126 0.000 0.237 62 R C 1.998 178.007 176.300 -0.484 0.000 1.131 62 R CA 3.119 58.802 56.100 -0.695 0.000 0.982 62 R CB -1.069 29.078 30.300 -0.255 0.000 0.868 62 R HN -0.685 7.509 8.270 -0.127 0.000 0.453 63 H N 0.703 119.549 119.070 -0.375 0.000 2.387 63 H HA -0.301 4.118 4.556 -0.228 0.000 0.299 63 H C 1.684 176.629 175.328 -0.639 0.000 1.099 63 H CA 2.907 58.772 56.048 -0.304 0.000 1.315 63 H CB 0.225 29.946 29.762 -0.069 0.000 1.380 63 H HN -0.547 7.600 8.280 -0.020 0.120 0.513 64 G N -1.740 106.275 108.800 -1.307 0.000 2.476 64 G HA2 -0.340 1.848 3.960 -2.952 0.000 0.218 64 G HA3 -0.340 1.986 3.960 -2.724 0.000 0.218 64 G C 1.602 175.746 174.900 -1.259 0.000 1.164 64 G CA 2.286 46.034 45.100 -2.253 0.000 0.768 64 G HN 0.055 7.634 8.290 -1.032 0.092 0.560 65 F N -1.486 118.073 119.950 -0.651 0.000 2.456 65 F HA 0.010 4.309 4.527 -0.380 0.000 0.298 65 F C 1.244 176.832 175.800 -0.352 0.000 1.104 65 F CA 0.093 57.836 58.000 -0.428 0.000 1.435 65 F CB -0.614 38.170 39.000 -0.359 0.000 1.078 65 F HN -0.578 6.668 8.300 -1.623 0.080 0.546 66 D N 1.479 121.705 120.400 -0.290 0.000 2.137 66 D HA -0.152 4.425 4.640 -0.105 0.000 0.202 66 D C 2.349 178.498 176.300 -0.252 0.000 0.970 66 D CA 3.226 57.104 54.000 -0.204 0.000 0.837 66 D CB -0.013 40.701 40.800 -0.142 0.000 0.981 66 D HN -0.751 7.139 8.370 -0.480 0.192 0.475 67 I N -0.576 119.733 120.570 -0.436 0.000 2.151 67 I HA -0.542 3.462 4.170 -0.278 0.000 0.243 67 I C 1.772 177.768 176.117 -0.201 0.000 1.080 67 I CA 4.399 65.495 61.300 -0.340 0.000 1.339 67 I CB -0.269 37.494 38.000 -0.396 0.000 1.039 67 I HN 0.275 8.100 8.210 -0.641 0.000 0.409 68 L N -1.257 119.849 121.223 -0.195 0.000 2.027 68 L HA -0.266 4.010 4.340 -0.106 0.000 0.206 68 L C 2.190 179.011 176.870 -0.082 0.000 1.074 68 L CA 3.410 58.180 54.840 -0.115 0.000 0.745 68 L CB -0.684 41.326 42.059 -0.081 0.000 0.898 68 L HN -0.620 7.349 8.230 -0.261 0.104 0.433 69 V N -0.574 119.294 119.914 -0.077 0.000 2.407 69 V HA -0.529 3.561 4.120 -0.051 0.000 0.248 69 V C 2.366 178.427 176.094 -0.054 0.000 1.055 69 V CA 4.424 66.690 62.300 -0.058 0.000 1.049 69 V CB -0.800 30.994 31.823 -0.050 0.000 0.662 69 V HN 0.243 8.198 8.190 -0.092 0.180 0.455 70 G N -1.898 106.864 108.800 -0.064 0.000 2.394 70 G HA2 -0.285 3.653 3.960 -0.037 0.000 0.214 70 G HA3 -0.285 3.644 3.960 -0.052 0.000 0.214 70 G C 1.054 175.927 174.900 -0.044 0.000 1.176 70 G CA 1.696 46.767 45.100 -0.049 0.000 0.786 70 G HN 0.181 8.328 8.290 -0.088 0.090 0.533 71 Q N 1.702 121.469 119.800 -0.054 0.000 2.170 71 Q HA -0.325 3.993 4.340 -0.036 0.000 0.203 71 Q C 2.680 178.658 176.000 -0.037 0.000 0.976 71 Q CA 3.104 58.880 55.803 -0.044 0.000 0.858 71 Q CB 0.039 28.747 28.738 -0.051 0.000 0.907 71 Q HN -0.093 8.134 8.270 -0.072 0.000 0.433 72 I N -0.271 120.275 120.570 -0.041 0.000 2.286 72 I HA -0.564 3.587 4.170 -0.032 0.000 0.248 72 I C 1.356 177.455 176.117 -0.029 0.000 1.115 72 I CA 4.730 66.009 61.300 -0.035 0.000 1.392 72 I CB -0.312 37.665 38.000 -0.038 0.000 1.065 72 I HN 0.396 8.373 8.210 -0.049 0.204 0.418 73 D N -0.128 120.255 120.400 -0.028 0.000 2.117 73 D HA -0.324 4.303 4.640 -0.021 0.000 0.198 73 D C 2.309 178.597 176.300 -0.019 0.000 0.982 73 D CA 4.191 58.178 54.000 -0.022 0.000 0.828 73 D CB -0.310 40.478 40.800 -0.021 0.000 0.967 73 D HN -0.746 7.488 8.370 -0.032 0.116 0.464 74 D N -0.009 120.380 120.400 -0.019 0.000 2.084 74 D HA -0.225 4.407 4.640 -0.014 0.000 0.194 74 D C 2.074 178.365 176.300 -0.016 0.000 0.990 74 D CA 3.269 57.260 54.000 -0.016 0.000 0.826 74 D CB -0.180 40.610 40.800 -0.016 0.000 0.971 74 D HN -0.560 7.796 8.370 -0.022 0.000 0.453 75 A N -0.436 122.373 122.820 -0.019 0.000 2.019 75 A HA -0.332 3.979 4.320 -0.016 0.000 0.219 75 A C 1.760 179.334 177.584 -0.016 0.000 1.164 75 A CA 3.158 55.184 52.037 -0.018 0.000 0.644 75 A CB -0.489 18.498 19.000 -0.021 0.000 0.805 75 A HN 0.082 8.219 8.150 -0.022 0.000 0.449 76 L N -1.417 119.796 121.223 -0.017 0.000 1.994 76 L HA -0.404 3.927 4.340 -0.015 0.000 0.208 76 L C 2.125 178.987 176.870 -0.013 0.000 1.071 76 L CA 3.645 58.476 54.840 -0.015 0.000 0.745 76 L CB -0.988 41.061 42.059 -0.016 0.000 0.892 76 L HN 0.333 8.538 8.230 -0.019 0.014 0.431 77 K N -0.484 119.908 120.400 -0.012 0.000 2.044 77 K HA -0.321 3.993 4.320 -0.010 0.000 0.210 77 K C 2.609 179.203 176.600 -0.009 0.000 1.049 77 K CA 3.046 59.326 56.287 -0.010 0.000 0.927 77 K CB -0.355 32.139 32.500 -0.010 0.000 0.713 77 K HN -0.634 7.531 8.250 -0.013 0.077 0.443 78 L N -2.482 118.735 121.223 -0.010 0.000 1.994 78 L HA -0.403 3.932 4.340 -0.008 0.000 0.208 78 L C 1.981 178.846 176.870 -0.009 0.000 1.071 78 L CA 3.365 58.200 54.840 -0.009 0.000 0.745 78 L CB -0.302 41.751 42.059 -0.010 0.000 0.892 78 L HN 0.073 8.297 8.230 -0.011 0.000 0.431 79 A N -1.921 120.893 122.820 -0.010 0.000 1.933 79 A HA -0.320 4.138 4.320 -0.009 -0.143 0.218 79 A C 2.730 180.308 177.584 -0.008 0.000 1.175 79 A CA 2.858 54.889 52.037 -0.009 0.000 0.628 79 A CB -0.748 18.245 19.000 -0.011 0.000 0.814 79 A HN 0.167 8.310 8.150 -0.011 0.000 0.444 80 N N -1.261 117.434 118.700 -0.009 0.000 2.244 80 N HA -0.192 4.544 4.740 -0.008 0.000 0.183 80 N C 1.768 177.274 175.510 -0.007 0.000 1.016 80 N CA 2.203 55.248 53.050 -0.008 0.000 0.866 80 N CB 0.217 38.699 38.487 -0.008 0.000 0.980 80 N HN -0.075 8.294 8.380 -0.009 0.005 0.430 81 E N -2.991 117.205 120.200 -0.007 0.000 2.516 81 E HA -0.077 4.270 4.350 -0.005 0.000 0.199 81 E C 0.139 176.736 176.600 -0.005 0.000 1.069 81 E CA 0.189 56.585 56.400 -0.006 0.000 0.876 81 E CB 0.212 29.909 29.700 -0.006 0.000 0.843 81 E HN -0.394 7.863 8.360 -0.007 0.098 0.530 82 G N -1.676 107.121 108.800 -0.006 0.000 2.176 82 G HA2 -0.432 3.525 3.960 -0.006 0.000 0.253 82 G HA3 -0.432 3.525 3.960 -0.005 0.000 0.253 82 G C -0.137 174.760 174.900 -0.005 0.000 0.979 82 G CA 0.054 45.151 45.100 -0.005 0.000 0.641 82 G HN -0.165 7.907 8.290 -0.006 0.214 0.530 83 K N 2.337 122.733 120.400 -0.006 0.000 2.243 83 K HA -0.007 4.310 4.320 -0.005 0.000 0.232 83 K C 0.320 176.916 176.600 -0.007 0.000 1.237 83 K CA -1.190 55.093 56.287 -0.006 0.000 1.161 83 K CB -1.256 31.241 32.500 -0.006 0.000 1.505 83 K HN -0.207 7.985 8.250 -0.006 0.055 0.271 84 V N 4.170 124.080 119.914 -0.006 0.000 2.392 84 V HA -0.569 3.547 4.120 -0.007 0.000 0.249 84 V C 0.990 177.080 176.094 -0.007 0.000 1.059 84 V CA 4.914 67.210 62.300 -0.007 0.000 1.051 84 V CB -0.012 31.807 31.823 -0.006 0.000 0.658 84 V HN 0.147 8.282 8.190 -0.006 0.052 0.455 85 K N -1.141 119.255 120.400 -0.006 0.000 2.031 85 K HA -0.351 3.966 4.320 -0.006 0.000 0.205 85 K C 1.752 178.349 176.600 -0.006 0.000 1.049 85 K CA 3.602 59.886 56.287 -0.006 0.000 0.939 85 K CB -0.328 32.169 32.500 -0.005 0.000 0.717 85 K HN 0.381 8.609 8.250 -0.005 0.018 0.438 86 E N -0.897 119.299 120.200 -0.007 0.000 2.208 86 E HA -0.208 4.137 4.350 -0.007 0.000 0.193 86 E C 1.740 178.335 176.600 -0.009 0.000 0.988 86 E CA 2.409 58.804 56.400 -0.007 0.000 0.828 86 E CB -0.418 29.278 29.700 -0.007 0.000 0.763 86 E HN -0.013 8.343 8.360 -0.006 0.000 0.478 87 A N 0.156 122.970 122.820 -0.010 0.000 1.930 87 A HA -0.352 3.960 4.320 -0.013 0.000 0.217 87 A C 2.022 179.599 177.584 -0.012 0.000 1.175 87 A CA 3.273 55.303 52.037 -0.011 0.000 0.627 87 A CB -0.647 18.346 19.000 -0.011 0.000 0.815 87 A HN -0.027 8.019 8.150 -0.009 0.099 0.443 88 Q N -1.893 117.901 119.800 -0.010 0.000 2.119 88 Q HA -0.395 3.939 4.340 -0.011 0.000 0.201 88 Q C 2.322 178.316 176.000 -0.010 0.000 0.972 88 Q CA 2.781 58.578 55.803 -0.010 0.000 0.847 88 Q CB 0.052 28.785 28.738 -0.008 0.000 0.903 88 Q HN -0.139 8.038 8.270 -0.009 0.087 0.433 89 A N -1.210 121.604 122.820 -0.009 0.000 1.969 89 A HA -0.167 4.148 4.320 -0.008 0.000 0.218 89 A C 2.158 179.736 177.584 -0.011 0.000 1.169 89 A CA 2.430 54.462 52.037 -0.009 0.000 0.635 89 A CB -0.789 18.206 19.000 -0.007 0.000 0.810 89 A HN 0.057 8.119 8.150 -0.008 0.082 0.445 90 A N -1.639 121.173 122.820 -0.013 0.000 1.972 90 A HA -0.274 4.036 4.320 -0.016 0.000 0.219 90 A C 1.265 178.837 177.584 -0.019 0.000 1.169 90 A CA 2.800 54.827 52.037 -0.016 0.000 0.635 90 A CB -0.832 18.157 19.000 -0.018 0.000 0.810 90 A HN 0.207 8.248 8.150 -0.012 0.101 0.446 91 A N -2.832 119.977 122.820 -0.018 0.000 2.024 91 A HA -0.377 3.928 4.320 -0.024 0.000 0.220 91 A C 1.959 179.531 177.584 -0.020 0.000 1.164 91 A CA 2.824 54.849 52.037 -0.020 0.000 0.643 91 A CB -0.913 18.077 19.000 -0.017 0.000 0.806 91 A HN -0.509 7.503 8.150 -0.016 0.129 0.451 92 E N -2.177 118.014 120.200 -0.015 0.000 2.110 92 E HA -0.436 3.906 4.350 -0.013 0.000 0.193 92 E C 2.574 179.164 176.600 -0.016 0.000 0.988 92 E CA 3.284 59.676 56.400 -0.014 0.000 0.804 92 E CB -0.356 29.339 29.700 -0.009 0.000 0.745 92 E HN -0.245 7.975 8.360 -0.014 0.132 0.458 93 Q N -0.855 118.934 119.800 -0.018 0.000 2.046 93 Q HA -0.258 4.073 4.340 -0.015 0.000 0.200 93 Q C 2.663 178.645 176.000 -0.031 0.000 0.975 93 Q CA 2.870 58.660 55.803 -0.021 0.000 0.836 93 Q CB 0.032 28.757 28.738 -0.022 0.000 0.896 93 Q HN -0.285 7.864 8.270 -0.018 0.109 0.428 94 L N -0.606 120.594 121.223 -0.038 0.000 2.042 94 L HA -0.355 4.005 4.340 -0.062 -0.058 0.210 94 L C 2.474 179.312 176.870 -0.054 0.000 1.076 94 L CA 3.787 58.596 54.840 -0.051 0.000 0.749 94 L CB -0.501 41.530 42.059 -0.047 0.000 0.893 94 L HN -0.283 7.926 8.230 -0.034 0.000 0.432 95 K N -1.275 119.099 120.400 -0.044 0.000 2.147 95 K HA -0.317 3.964 4.320 -0.065 0.000 0.205 95 K C 2.345 178.921 176.600 -0.040 0.000 1.049 95 K CA 3.222 59.481 56.287 -0.047 0.000 0.936 95 K CB -0.405 32.077 32.500 -0.031 0.000 0.722 95 K HN 0.046 8.271 8.250 -0.036 0.003 0.446 96 T N 2.002 116.542 114.554 -0.024 0.000 2.777 96 T HA -0.221 4.126 4.350 -0.004 0.000 0.266 96 T C 2.030 176.733 174.700 0.005 0.000 1.040 96 T CA 4.837 66.933 62.100 -0.007 0.000 1.141 96 T CB -0.349 68.518 68.868 -0.002 0.000 0.868 96 T HN -0.135 7.938 8.240 -0.024 0.152 0.444 97 T N 4.982 119.535 114.554 -0.001 0.000 2.867 97 T HA -0.192 4.232 4.350 0.123 0.000 0.268 97 T C 1.702 176.407 174.700 0.008 0.000 1.057 97 T CA 4.809 66.932 62.100 0.039 0.000 1.136 97 T CB -0.336 68.513 68.868 -0.033 0.000 0.874 97 T HN -0.123 8.033 8.240 -0.022 0.071 0.466 98 C N 1.678 120.923 119.300 -0.092 0.000 2.388 98 C HA -0.421 3.875 4.460 -0.272 0.000 0.277 98 C C 1.967 176.802 174.990 -0.259 0.000 1.210 98 C CA 4.189 63.056 59.018 -0.252 0.000 1.743 98 C CB -1.935 25.634 27.740 -0.286 0.000 2.047 98 C HN 0.190 8.174 8.230 -0.082 0.197 0.458 99 N N -0.513 118.130 118.700 -0.096 0.000 2.270 99 N HA -0.165 4.609 4.740 0.056 0.000 0.181 99 N C 2.042 177.609 175.510 0.096 0.000 1.016 99 N CA 2.998 56.060 53.050 0.020 0.000 0.870 99 N CB -0.072 38.429 38.487 0.022 0.000 0.979 99 N HN -0.278 8.055 8.380 -0.077 0.000 0.431 100 A N 0.418 123.285 122.820 0.080 0.000 1.841 100 A HA -0.200 4.147 4.320 0.044 0.000 0.214 100 A C 2.736 180.356 177.584 0.060 0.000 1.195 100 A CA 2.898 54.970 52.037 0.059 0.000 0.611 100 A CB -0.734 18.288 19.000 0.036 0.000 0.835 100 A HN 0.118 8.224 8.150 0.059 0.080 0.443 101 Y N -1.726 118.582 120.300 0.013 0.000 2.097 101 Y HA -0.467 4.153 4.550 0.117 0.000 0.282 101 Y C 2.335 178.411 175.900 0.293 0.000 1.152 101 Y CA 4.323 62.444 58.100 0.035 0.000 1.136 101 Y CB -0.506 37.770 38.460 -0.306 0.000 0.975 101 Y HN -0.386 8.112 8.280 0.363 0.000 0.498 102 H N -2.453 116.756 119.070 0.232 0.000 2.518 102 H HA -0.320 4.449 4.556 0.234 -0.072 0.292 102 H C 2.881 178.294 175.328 0.143 0.000 1.068 102 H CA 2.140 58.302 56.048 0.190 0.000 1.275 102 H CB -0.329 29.514 29.762 0.135 0.000 1.375 102 H HN -0.149 8.369 8.280 0.397 0.000 0.563 103 Q N -2.625 117.311 119.800 0.227 0.000 2.369 103 Q HA -0.135 4.274 4.340 0.115 0.000 0.206 103 Q C 0.661 176.717 176.000 0.094 0.000 0.963 103 Q CA 2.530 58.410 55.803 0.127 0.000 0.894 103 Q CB 0.135 28.923 28.738 0.084 0.000 0.965 103 Q HN -0.210 8.035 8.270 0.221 0.158 0.475 104 K N -3.147 117.332 120.400 0.132 0.000 2.485 104 K HA 0.111 4.430 4.320 -0.001 0.000 0.200 104 K C 1.237 177.847 176.600 0.017 0.000 1.352 104 K CA 1.188 57.494 56.287 0.031 0.000 0.953 104 K CB 1.176 33.638 32.500 -0.063 0.000 1.387 104 K HN -0.053 8.190 8.250 0.235 0.148 0.512 105 Y N -3.025 117.319 120.300 0.073 0.000 2.519 105 Y HA -0.182 4.423 4.550 0.091 0.000 0.287 105 Y C -0.544 175.407 175.900 0.085 0.000 1.128 105 Y CA 2.860 61.033 58.100 0.122 0.000 1.282 105 Y CB 0.920 39.542 38.460 0.270 0.000 1.027 105 Y HN -0.053 8.540 8.280 0.521 0.000 0.551 106 R N 0.000 120.603 120.500 0.172 0.000 2.786 106 R HA 0.000 4.341 4.340 0.002 0.000 0.208 106 R CA 0.000 56.083 56.100 -0.029 0.000 0.921 106 R CB 0.000 30.086 30.300 -0.356 0.000 0.687 106 R HN 0.000 8.332 8.270 0.182 0.048 0.535