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 1cqh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKQIESKTA FQEALDAAGD KLVVVDFSAT WCGPAKMIKP FFHSLSEKYS DATA SEQUENCE NVIFLEVDVD DAQDVASEAE VKATPTFQFF KKGQKVGEFS GANKEKLEAT DATA SEQUENCE INELV 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 M HA 0.000 4.432 4.480 -0.080 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 V N 0.588 120.479 119.914 -0.038 0.000 2.612 2 V HA 0.606 4.922 4.120 0.060 -0.160 0.301 2 V C 0.009 176.153 176.094 0.082 0.000 1.046 2 V CA -1.948 60.368 62.300 0.026 0.000 0.946 2 V CB 0.728 32.558 31.823 0.012 0.000 1.003 2 V HN 0.222 8.386 8.190 -0.043 0.000 0.459 3 K N 6.175 126.643 120.400 0.114 0.000 2.426 3 K HA 0.383 4.745 4.320 0.070 0.000 0.254 3 K C -2.059 174.601 176.600 0.099 0.000 0.936 3 K CA -1.277 55.062 56.287 0.086 0.000 0.801 3 K CB 3.074 35.609 32.500 0.059 0.000 1.139 3 K HN 0.035 8.378 8.250 0.155 0.000 0.424 4 Q N 6.954 126.801 119.800 0.079 0.000 2.303 4 Q HA 0.249 4.778 4.340 0.072 -0.146 0.257 4 Q C -1.031 174.998 176.000 0.047 0.000 0.941 4 Q CA -0.715 55.127 55.803 0.066 0.000 0.931 4 Q CB 1.391 30.164 28.738 0.059 0.000 1.215 4 Q HN 0.377 8.688 8.270 0.068 0.000 0.437 5 I N 7.564 128.158 120.570 0.040 0.000 2.312 5 I HA 0.155 4.357 4.170 0.054 0.000 0.290 5 I C -0.674 175.458 176.117 0.025 0.000 1.008 5 I CA -2.289 59.041 61.300 0.050 0.000 1.226 5 I CB -1.044 37.018 38.000 0.103 0.000 1.371 5 I HN 0.072 8.298 8.210 0.028 0.000 0.468 6 E N 4.899 125.115 120.200 0.028 0.000 2.474 6 E HA 0.104 4.462 4.350 0.013 0.000 0.195 6 E C -0.752 175.860 176.600 0.020 0.000 1.039 6 E CA -0.435 55.976 56.400 0.020 0.000 0.881 6 E CB 1.020 30.733 29.700 0.021 0.000 0.970 6 E HN 0.593 8.973 8.360 0.034 0.000 0.486 7 S N -4.057 111.661 115.700 0.030 0.000 2.570 7 S HA 0.317 5.139 4.470 0.017 -0.342 0.270 7 S C -0.055 174.576 174.600 0.053 0.000 1.149 7 S CA -1.344 56.874 58.200 0.030 0.000 0.837 7 S CB 2.717 65.935 63.200 0.030 0.000 1.124 7 S HN -0.704 7.577 8.310 0.043 0.054 0.465 8 K N 0.942 121.366 120.400 0.040 0.000 2.148 8 K HA -0.250 4.126 4.320 0.093 0.000 0.204 8 K C 1.223 177.898 176.600 0.126 0.000 1.050 8 K CA 3.601 59.935 56.287 0.079 0.000 0.942 8 K CB -0.628 31.894 32.500 0.036 0.000 0.724 8 K HN 0.220 8.587 8.250 0.021 -0.104 0.446 9 T N -0.025 114.573 114.554 0.073 0.000 2.684 9 T HA -0.323 4.060 4.350 0.054 0.000 0.267 9 T C 1.382 176.116 174.700 0.058 0.000 1.036 9 T CA 4.012 66.146 62.100 0.056 0.000 1.148 9 T CB -0.781 68.107 68.868 0.035 0.000 0.863 9 T HN -0.098 8.158 8.240 0.053 0.015 0.436 10 A N 0.637 123.495 122.820 0.063 0.000 2.015 10 A HA -0.161 4.171 4.320 0.019 0.000 0.219 10 A C 1.620 179.240 177.584 0.059 0.000 1.163 10 A CA 2.569 54.634 52.037 0.047 0.000 0.646 10 A CB -0.995 18.033 19.000 0.046 0.000 0.806 10 A HN -0.570 7.618 8.150 0.064 0.000 0.448 11 F N 0.197 120.108 119.950 -0.065 0.000 2.126 11 F HA -0.419 4.034 4.527 -0.123 0.000 0.299 11 F C 1.544 177.272 175.800 -0.121 0.000 1.096 11 F CA 3.583 61.517 58.000 -0.110 0.000 1.255 11 F CB 0.201 39.131 39.000 -0.116 0.000 0.997 11 F HN -0.405 7.898 8.300 0.228 0.135 0.479 12 Q N -2.824 116.953 119.800 -0.038 0.000 2.079 12 Q HA -0.325 3.875 4.340 -0.233 0.000 0.200 12 Q C 2.843 178.754 176.000 -0.149 0.000 0.974 12 Q CA 2.977 58.704 55.803 -0.128 0.000 0.840 12 Q CB -0.805 27.927 28.738 -0.009 0.000 0.898 12 Q HN -0.082 8.259 8.270 0.119 0.000 0.430 13 E N -0.499 119.647 120.200 -0.090 0.000 2.110 13 E HA -0.276 4.034 4.350 -0.066 0.000 0.193 13 E C 2.271 178.803 176.600 -0.114 0.000 0.988 13 E CA 2.431 58.785 56.400 -0.076 0.000 0.804 13 E CB -0.546 29.131 29.700 -0.038 0.000 0.745 13 E HN -0.530 7.731 8.360 -0.047 0.071 0.458 14 A N -0.197 122.527 122.820 -0.160 0.000 1.898 14 A HA -0.202 4.051 4.320 -0.112 0.000 0.216 14 A C 2.187 179.628 177.584 -0.238 0.000 1.181 14 A CA 3.079 55.009 52.037 -0.178 0.000 0.620 14 A CB -0.710 18.174 19.000 -0.194 0.000 0.819 14 A HN 0.409 8.267 8.150 -0.160 0.195 0.442 15 L N -2.825 118.171 121.223 -0.378 0.000 2.083 15 L HA -0.482 3.666 4.340 -0.319 0.000 0.209 15 L C 2.007 178.772 176.870 -0.175 0.000 1.083 15 L CA 3.365 58.000 54.840 -0.341 0.000 0.752 15 L CB -0.434 41.346 42.059 -0.466 0.000 0.899 15 L HN -0.140 7.799 8.230 -0.485 0.000 0.433 16 D N -1.272 119.041 120.400 -0.145 0.000 2.178 16 D HA -0.233 4.367 4.640 -0.067 0.000 0.202 16 D C 1.625 177.886 176.300 -0.065 0.000 0.974 16 D CA 2.806 56.756 54.000 -0.082 0.000 0.841 16 D CB 0.249 41.010 40.800 -0.065 0.000 0.953 16 D HN -0.395 7.866 8.370 -0.171 0.006 0.478 17 A N -1.226 121.550 122.820 -0.073 0.000 1.930 17 A HA -0.167 4.131 4.320 -0.037 0.000 0.217 17 A C 1.915 179.473 177.584 -0.044 0.000 1.175 17 A CA 2.393 54.400 52.037 -0.050 0.000 0.627 17 A CB -0.409 18.562 19.000 -0.048 0.000 0.815 17 A HN -0.296 7.687 8.150 -0.095 0.109 0.443 18 A N -3.028 119.757 122.820 -0.059 0.000 1.972 18 A HA -0.298 4.004 4.320 -0.031 0.000 0.219 18 A C 0.642 178.210 177.584 -0.027 0.000 1.169 18 A CA 1.448 53.460 52.037 -0.043 0.000 0.635 18 A CB 0.267 19.232 19.000 -0.058 0.000 0.810 18 A HN -0.269 7.830 8.150 -0.085 0.000 0.446 19 G N -1.618 107.164 108.800 -0.030 0.000 2.565 19 G HA2 -0.533 3.416 3.960 -0.018 0.000 0.295 19 G HA3 -0.533 3.419 3.960 -0.012 0.000 0.295 19 G C -0.247 174.649 174.900 -0.007 0.000 1.165 19 G CA 1.345 46.435 45.100 -0.016 0.000 0.977 19 G HN -0.517 7.631 8.290 -0.044 0.115 0.546 20 D N 5.083 125.482 120.400 -0.001 0.000 2.339 20 D HA 0.097 4.743 4.640 0.010 0.000 0.217 20 D C -0.031 176.273 176.300 0.006 0.000 1.050 20 D CA -0.316 53.688 54.000 0.006 0.000 0.856 20 D CB -0.311 40.493 40.800 0.006 0.000 0.922 20 D HN 0.188 8.557 8.370 -0.002 0.000 0.518 21 K N -0.906 119.495 120.400 0.001 0.000 2.237 21 K HA 0.020 4.342 4.320 0.004 0.000 0.270 21 K C -0.118 176.480 176.600 -0.003 0.000 1.015 21 K CA -0.006 56.281 56.287 -0.000 0.000 0.949 21 K CB 1.027 33.526 32.500 -0.002 0.000 0.976 21 K HN -0.725 7.449 8.250 -0.003 0.074 0.472 22 L N 1.445 122.662 121.223 -0.010 0.000 2.483 22 L HA -0.162 4.196 4.340 0.029 0.000 0.275 22 L C -1.115 175.729 176.870 -0.043 0.000 1.220 22 L CA 0.816 55.651 54.840 -0.008 0.000 0.833 22 L CB 0.931 42.972 42.059 -0.030 0.000 1.102 22 L HN 0.468 8.692 8.230 -0.011 0.000 0.490 23 V N 2.253 122.166 119.914 -0.001 0.000 2.524 23 V HA 0.595 4.851 4.120 -0.129 -0.214 0.297 23 V C -1.383 174.690 176.094 -0.034 0.000 1.035 23 V CA -1.841 60.436 62.300 -0.040 0.000 0.867 23 V CB 2.322 34.156 31.823 0.018 0.000 1.004 23 V HN -0.136 8.100 8.190 0.077 0.000 0.426 24 V N 8.761 128.553 119.914 -0.203 0.000 2.547 24 V HA 0.477 4.463 4.120 -0.451 -0.137 0.299 24 V C -1.353 174.755 176.094 0.024 0.000 1.040 24 V CA -1.445 60.692 62.300 -0.272 0.000 0.913 24 V CB 2.142 33.731 31.823 -0.390 0.000 0.992 24 V HN 0.621 8.619 8.190 -0.320 0.000 0.449 25 V N 5.716 125.635 119.914 0.008 0.000 2.483 25 V HA 0.397 4.706 4.120 0.038 -0.167 0.297 25 V C -1.749 174.184 176.094 -0.268 0.000 1.027 25 V CA -2.309 59.974 62.300 -0.029 0.000 0.855 25 V CB 2.090 33.950 31.823 0.061 0.000 0.995 25 V HN 0.945 9.046 8.190 -0.148 0.000 0.424 26 D N 6.775 126.877 120.400 -0.495 0.000 2.329 26 D HA 0.344 4.623 4.640 -0.792 -0.115 0.232 26 D C -0.928 174.910 176.300 -0.770 0.000 1.088 26 D CA -1.514 52.012 54.000 -0.790 0.000 0.835 26 D CB 1.953 41.993 40.800 -1.268 0.000 1.078 26 D HN 0.636 8.780 8.370 -0.377 0.000 0.495 27 F N 6.144 125.766 119.950 -0.547 0.000 2.798 27 F HA 0.243 4.741 4.527 -0.285 -0.141 0.291 27 F C -0.158 175.410 175.800 -0.387 0.000 1.174 27 F CA -0.395 57.380 58.000 -0.375 0.000 1.392 27 F CB 0.266 39.078 39.000 -0.313 0.000 0.966 27 F HN 0.594 8.589 8.300 -0.508 0.000 0.509 28 S N 0.903 116.392 115.700 -0.351 0.000 2.568 28 S HA -0.110 4.165 4.470 -0.324 0.000 0.282 28 S C -0.880 173.558 174.600 -0.270 0.000 1.338 28 S CA 0.918 58.925 58.200 -0.321 0.000 1.045 28 S CB 1.074 64.085 63.200 -0.316 0.000 0.873 28 S HN -0.543 7.510 8.310 -0.485 -0.033 0.516 29 A N 2.862 125.453 122.820 -0.382 0.000 2.362 29 A HA 0.168 4.332 4.320 -0.260 0.000 0.276 29 A C 0.099 177.348 177.584 -0.559 0.000 1.153 29 A CA -0.940 50.773 52.037 -0.540 0.000 0.813 29 A CB 0.927 19.238 19.000 -1.149 0.000 1.081 29 A HN 0.374 8.270 8.150 -0.423 0.000 0.507 30 T N 4.282 118.667 114.554 -0.282 0.000 2.867 30 T HA -0.247 4.006 4.350 -0.162 0.000 0.268 30 T C 1.075 175.699 174.700 -0.128 0.000 1.057 30 T CA 2.423 64.433 62.100 -0.151 0.000 1.136 30 T CB 0.238 69.094 68.868 -0.020 0.000 0.874 30 T HN -0.219 8.145 8.240 -0.142 -0.210 0.466 31 W N -4.179 117.116 121.300 -0.009 0.000 2.519 31 W HA -0.017 4.641 4.660 -0.003 0.000 0.266 31 W C -1.007 175.510 176.519 -0.003 0.000 1.253 31 W CA -1.527 55.814 57.345 -0.006 0.000 1.274 31 W CB -1.072 28.383 29.460 -0.008 0.000 1.114 31 W HN -0.497 7.601 8.180 -0.111 0.016 0.596 32 C N 2.865 121.564 119.300 -1.001 0.000 2.464 32 C HA 0.165 4.393 4.460 -0.387 0.000 0.370 32 C C 1.438 176.227 174.990 -0.335 0.000 1.267 32 C CA -0.318 58.180 59.018 -0.866 0.000 1.781 32 C CB -0.370 26.503 27.740 -1.445 0.000 2.431 32 C HN -0.750 6.404 8.230 -1.540 0.152 0.556 33 G N 6.148 114.881 108.800 -0.112 0.000 2.433 33 G HA2 -0.185 3.746 3.960 -0.048 0.000 0.216 33 G HA3 -0.185 3.771 3.960 -0.006 0.000 0.216 33 G C -1.429 173.432 174.900 -0.066 0.000 1.186 33 G CA 2.819 47.887 45.100 -0.053 0.000 0.779 33 G HN 0.669 8.946 8.290 -0.021 0.000 0.543 34 P HA -0.168 4.245 4.420 -0.012 0.000 0.216 34 P C 0.456 177.721 177.300 -0.060 0.000 1.150 34 P CA 2.460 65.534 63.100 -0.043 0.000 0.843 34 P CB -0.499 31.178 31.700 -0.039 0.000 0.787 35 A N -4.499 118.239 122.820 -0.137 0.000 1.874 35 A HA -0.210 4.064 4.320 -0.077 0.000 0.214 35 A C 2.062 179.588 177.584 -0.097 0.000 1.189 35 A CA 2.440 54.393 52.037 -0.141 0.000 0.615 35 A CB -0.280 18.555 19.000 -0.275 0.000 0.830 35 A HN -0.386 7.625 8.150 -0.204 0.017 0.443 36 K N -0.004 120.320 120.400 -0.126 0.000 2.097 36 K HA -0.339 3.942 4.320 -0.064 0.000 0.206 36 K C 2.258 178.862 176.600 0.007 0.000 1.049 36 K CA 2.997 59.245 56.287 -0.065 0.000 0.933 36 K CB -0.065 32.390 32.500 -0.075 0.000 0.717 36 K HN -0.165 7.973 8.250 -0.187 0.000 0.442 37 M N -1.350 118.256 119.600 0.011 0.000 2.267 37 M HA -0.255 4.259 4.480 0.056 0.000 0.263 37 M C 0.829 177.203 176.300 0.123 0.000 1.063 37 M CA 2.880 58.214 55.300 0.057 0.000 1.090 37 M CB -0.037 32.590 32.600 0.044 0.000 1.392 37 M HN 0.090 8.253 8.290 -0.021 0.115 0.422 38 I N -4.252 116.393 120.570 0.125 0.000 3.564 38 I HA -0.135 4.182 4.170 0.245 0.000 0.294 38 I C 0.265 176.570 176.117 0.314 0.000 1.289 38 I CA 0.680 62.108 61.300 0.212 0.000 1.325 38 I CB -0.265 37.837 38.000 0.170 0.000 1.039 38 I HN -0.514 7.582 8.210 0.073 0.158 0.474 39 K N 0.589 121.130 120.400 0.235 0.000 2.147 39 K HA -0.094 4.450 4.320 0.373 0.000 0.205 39 K C -0.716 176.089 176.600 0.341 0.000 1.049 39 K CA 4.794 61.256 56.287 0.292 0.000 0.936 39 K CB -2.461 30.143 32.500 0.172 0.000 0.722 39 K HN 0.168 8.310 8.250 0.153 0.200 0.446 40 P HA -0.140 4.340 4.420 0.100 0.000 0.216 40 P C 1.424 178.787 177.300 0.106 0.000 1.150 40 P CA 3.054 66.233 63.100 0.132 0.000 0.837 40 P CB -0.393 31.324 31.700 0.027 0.000 0.786 41 F N -2.774 117.256 119.950 0.133 0.000 2.113 41 F HA -0.307 4.251 4.527 0.052 0.000 0.297 41 F C 2.010 177.873 175.800 0.106 0.000 1.103 41 F CA 3.875 61.936 58.000 0.102 0.000 1.248 41 F CB -0.426 38.643 39.000 0.116 0.000 0.999 41 F HN -0.841 7.914 8.300 0.759 0.000 0.475 42 F N 0.921 121.042 119.950 0.285 0.000 2.069 42 F HA -0.551 4.094 4.527 0.197 0.000 0.298 42 F C 1.068 176.870 175.800 0.003 0.000 1.113 42 F CA 3.851 61.969 58.000 0.196 0.000 1.214 42 F CB 0.143 39.331 39.000 0.313 0.000 0.978 42 F HN -0.851 7.829 8.300 0.633 0.000 0.474 43 H N -0.562 118.517 119.070 0.014 0.000 2.357 43 H HA -0.245 4.135 4.556 -0.294 0.000 0.301 43 H C 3.096 178.246 175.328 -0.297 0.000 1.082 43 H CA 3.215 59.165 56.048 -0.163 0.000 1.342 43 H CB 0.568 30.353 29.762 0.038 0.000 1.389 43 H HN 0.607 9.057 8.280 0.477 0.116 0.511 44 S N 0.897 116.537 115.700 -0.100 0.000 2.382 44 S HA -0.320 4.072 4.470 -0.130 0.000 0.228 44 S C 1.944 176.336 174.600 -0.346 0.000 1.027 44 S CA 4.230 62.318 58.200 -0.187 0.000 0.991 44 S CB 0.116 63.210 63.200 -0.177 0.000 0.823 44 S HN 0.358 8.562 8.310 0.041 0.130 0.469 45 L N 0.279 121.254 121.223 -0.414 0.000 2.265 45 L HA -0.300 3.883 4.340 -0.263 0.000 0.215 45 L C 1.409 177.803 176.870 -0.794 0.000 1.117 45 L CA 2.606 57.173 54.840 -0.456 0.000 0.782 45 L CB -0.562 41.314 42.059 -0.306 0.000 0.914 45 L HN 0.164 8.185 8.230 -0.334 0.008 0.441 46 S N -0.554 114.455 115.700 -1.151 0.000 2.383 46 S HA -0.341 3.376 4.470 -1.254 0.000 0.229 46 S C 1.684 176.054 174.600 -0.382 0.000 1.030 46 S CA 3.669 61.299 58.200 -0.950 0.000 1.002 46 S CB -0.654 62.080 63.200 -0.777 0.000 0.829 46 S HN -0.347 7.152 8.310 -1.092 0.155 0.467 47 E N -1.888 118.102 120.200 -0.350 0.000 2.371 47 E HA -0.069 4.187 4.350 -0.157 0.000 0.194 47 E C 1.866 178.339 176.600 -0.212 0.000 1.012 47 E CA 1.396 57.669 56.400 -0.212 0.000 0.860 47 E CB -0.183 29.406 29.700 -0.185 0.000 0.811 47 E HN -0.594 7.502 8.360 -0.420 0.012 0.502 48 K N -0.080 120.148 120.400 -0.287 0.000 2.116 48 K HA -0.131 3.976 4.320 -0.355 0.000 0.203 48 K C 1.065 177.334 176.600 -0.552 0.000 1.052 48 K CA 2.195 58.225 56.287 -0.430 0.000 0.952 48 K CB 0.590 32.781 32.500 -0.516 0.000 0.729 48 K HN -0.751 7.120 8.250 -0.323 0.185 0.446 49 Y N -0.232 120.082 120.300 0.022 0.000 2.638 49 Y HA 0.231 4.828 4.550 0.079 0.000 0.367 49 Y C -0.441 175.546 175.900 0.145 0.000 1.001 49 Y CA -2.669 55.507 58.100 0.126 0.000 1.133 49 Y CB -0.916 37.698 38.460 0.258 0.000 1.199 49 Y HN 0.215 8.468 8.280 -0.044 0.000 0.642 50 S N 0.978 116.755 115.700 0.129 0.000 2.537 50 S HA -0.257 4.402 4.470 0.096 -0.132 0.240 50 S C 0.718 175.390 174.600 0.120 0.000 0.981 50 S CA 2.291 60.547 58.200 0.093 0.000 0.948 50 S CB 0.120 63.331 63.200 0.018 0.000 0.759 50 S HN -0.134 8.198 8.310 0.037 0.000 0.531 51 N N -0.494 118.298 118.700 0.153 0.000 2.322 51 N HA 0.111 4.897 4.740 0.078 0.000 0.194 51 N C -1.605 173.969 175.510 0.108 0.000 1.126 51 N CA 0.214 53.332 53.050 0.113 0.000 0.845 51 N CB 0.433 38.986 38.487 0.110 0.000 0.976 51 N HN -0.080 8.333 8.380 0.199 0.086 0.475 52 V N -2.069 117.939 119.914 0.158 0.000 2.735 52 V HA 0.129 4.240 4.120 -0.015 0.000 0.310 52 V C -1.364 174.751 176.094 0.035 0.000 1.061 52 V CA -1.959 60.363 62.300 0.037 0.000 0.913 52 V CB 3.359 35.156 31.823 -0.043 0.000 1.005 52 V HN -0.252 7.881 8.190 0.245 0.204 0.428 53 I N 4.420 124.937 120.570 -0.089 0.000 2.321 53 I HA 0.129 4.372 4.170 0.122 0.000 0.291 53 I C -1.310 174.725 176.117 -0.137 0.000 0.998 53 I CA -2.260 59.033 61.300 -0.011 0.000 1.227 53 I CB -0.293 37.695 38.000 -0.020 0.000 1.368 53 I HN 0.264 8.399 8.210 -0.124 0.000 0.466 54 F N 6.960 126.875 119.950 -0.058 0.000 2.415 54 F HA 0.242 4.901 4.527 0.028 -0.115 0.348 54 F C -1.215 174.656 175.800 0.118 0.000 1.119 54 F CA -0.987 56.977 58.000 -0.059 0.000 1.069 54 F CB 1.332 40.044 39.000 -0.480 0.000 1.124 54 F HN -0.285 8.262 8.300 0.412 0.000 0.472 55 L N 2.083 123.547 121.223 0.402 0.000 2.325 55 L HA 0.683 5.339 4.340 0.230 -0.177 0.278 55 L C -1.328 175.724 176.870 0.303 0.000 1.023 55 L CA -1.374 53.632 54.840 0.276 0.000 0.811 55 L CB 2.734 44.867 42.059 0.124 0.000 1.249 55 L HN 1.061 9.428 8.230 0.407 0.107 0.431 56 E N 2.538 122.845 120.200 0.178 0.000 2.158 56 E HA 0.334 4.576 4.350 -0.180 0.000 0.271 56 E C -2.013 174.510 176.600 -0.128 0.000 0.911 56 E CA -1.093 55.307 56.400 0.000 0.000 0.767 56 E CB 2.939 32.712 29.700 0.122 0.000 1.120 56 E HN 0.219 8.679 8.360 0.166 0.000 0.405 57 V N 5.555 125.287 119.914 -0.304 0.000 2.656 57 V HA 0.372 4.386 4.120 -0.177 0.000 0.307 57 V C -1.573 174.409 176.094 -0.187 0.000 1.051 57 V CA -2.797 59.322 62.300 -0.302 0.000 0.893 57 V CB 2.620 34.042 31.823 -0.667 0.000 0.999 57 V HN 0.916 8.759 8.190 -0.414 0.098 0.426 58 D N 4.523 124.878 120.400 -0.075 0.000 2.317 58 D HA 0.317 5.085 4.640 -0.038 -0.151 0.234 58 D C 0.947 177.279 176.300 0.054 0.000 1.112 58 D CA -2.666 51.328 54.000 -0.011 0.000 0.840 58 D CB 1.738 42.547 40.800 0.016 0.000 1.078 58 D HN 0.386 8.719 8.370 -0.062 0.000 0.486 59 V N 2.597 122.566 119.914 0.092 0.000 2.913 59 V HA -0.118 4.078 4.120 0.127 0.000 0.260 59 V C 0.030 176.199 176.094 0.124 0.000 1.098 59 V CA 1.975 64.349 62.300 0.124 0.000 1.121 59 V CB -0.504 31.393 31.823 0.125 0.000 0.714 59 V HN 0.529 8.754 8.190 0.058 0.000 0.487 60 D N -0.326 120.169 120.400 0.159 0.000 2.259 60 D HA 0.066 4.770 4.640 0.107 0.000 0.216 60 D C 0.872 177.220 176.300 0.080 0.000 0.961 60 D CA 2.852 56.937 54.000 0.142 0.000 0.878 60 D CB 0.784 41.729 40.800 0.243 0.000 1.009 60 D HN -0.430 8.299 8.370 0.165 -0.260 0.490 61 D N -2.141 118.303 120.400 0.072 0.000 2.366 61 D HA 0.082 4.744 4.640 0.037 0.000 0.205 61 D C 0.015 176.333 176.300 0.030 0.000 1.022 61 D CA 1.061 55.087 54.000 0.044 0.000 0.868 61 D CB 0.465 41.290 40.800 0.041 0.000 0.953 61 D HN -0.018 8.785 8.370 0.084 -0.383 0.514 62 A N -0.795 122.044 122.820 0.031 0.000 2.749 62 A HA 0.534 4.980 4.320 0.012 -0.119 0.299 62 A C -0.640 176.960 177.584 0.027 0.000 1.105 62 A CA -1.113 50.934 52.037 0.017 0.000 0.987 62 A CB -0.171 18.827 19.000 -0.005 0.000 1.180 62 A HN -0.026 8.008 8.150 0.045 0.143 0.528 63 Q N -1.454 118.363 119.800 0.029 0.000 2.291 63 Q HA -0.368 4.054 4.340 0.033 -0.063 0.206 63 Q C 0.633 176.631 176.000 -0.003 0.000 0.976 63 Q CA 2.924 58.739 55.803 0.020 0.000 0.875 63 Q CB -0.580 28.167 28.738 0.015 0.000 0.927 63 Q HN 0.139 8.356 8.270 0.029 0.070 0.450 64 D N -2.212 118.185 120.400 -0.005 0.000 2.144 64 D HA -0.225 4.404 4.640 -0.019 0.000 0.200 64 D C 1.624 177.900 176.300 -0.040 0.000 0.978 64 D CA 2.312 56.301 54.000 -0.018 0.000 0.833 64 D CB -1.040 39.755 40.800 -0.008 0.000 0.961 64 D HN 0.116 8.447 8.370 0.002 0.040 0.470 65 V N 0.411 120.297 119.914 -0.047 0.000 2.323 65 V HA -0.347 3.660 4.120 -0.188 0.000 0.244 65 V C 1.888 177.946 176.094 -0.059 0.000 1.041 65 V CA 2.539 64.768 62.300 -0.117 0.000 1.025 65 V CB -0.844 30.875 31.823 -0.173 0.000 0.656 65 V HN -0.428 7.636 8.190 -0.025 0.111 0.451 66 A N -0.441 122.383 122.820 0.007 0.000 1.898 66 A HA -0.324 3.689 4.320 -0.513 0.000 0.216 66 A C 1.877 179.346 177.584 -0.193 0.000 1.181 66 A CA 2.995 54.918 52.037 -0.190 0.000 0.620 66 A CB -0.410 18.542 19.000 -0.081 0.000 0.819 66 A HN -0.464 7.719 8.150 0.055 0.000 0.442 67 S N -1.226 114.414 115.700 -0.101 0.000 2.382 67 S HA -0.364 4.053 4.470 -0.088 0.000 0.228 67 S C 2.460 177.009 174.600 -0.085 0.000 1.027 67 S CA 3.343 61.494 58.200 -0.083 0.000 0.991 67 S CB -0.381 62.790 63.200 -0.048 0.000 0.823 67 S HN 0.334 8.486 8.310 -0.065 0.119 0.469 68 E N 2.119 122.269 120.200 -0.083 0.000 2.110 68 E HA -0.292 4.035 4.350 -0.038 0.000 0.193 68 E C 0.761 177.318 176.600 -0.073 0.000 0.988 68 E CA 2.531 58.896 56.400 -0.060 0.000 0.804 68 E CB -0.003 29.669 29.700 -0.047 0.000 0.745 68 E HN -0.577 7.719 8.360 -0.086 0.012 0.458 69 A N -5.098 117.638 122.820 -0.139 0.000 2.251 69 A HA -0.061 4.216 4.320 -0.072 0.000 0.209 69 A C -1.236 176.245 177.584 -0.173 0.000 1.187 69 A CA 0.029 51.971 52.037 -0.158 0.000 0.823 69 A CB -0.484 18.337 19.000 -0.299 0.000 0.846 69 A HN -0.638 7.303 8.150 -0.186 0.098 0.486 70 E N -4.769 115.340 120.200 -0.151 0.000 2.252 70 E HA -0.363 3.924 4.350 -0.104 0.000 0.218 70 E C -0.997 175.506 176.600 -0.162 0.000 1.253 70 E CA 0.275 56.601 56.400 -0.123 0.000 0.705 70 E CB -3.089 26.563 29.700 -0.080 0.000 1.172 70 E HN -0.490 7.583 8.360 -0.138 0.204 0.369 71 V N -1.703 118.068 119.914 -0.239 0.000 2.585 71 V HA -0.252 3.710 4.120 -0.264 0.000 0.296 71 V C 0.843 176.849 176.094 -0.146 0.000 1.035 71 V CA 1.589 63.733 62.300 -0.261 0.000 1.084 71 V CB 0.404 31.993 31.823 -0.392 0.000 0.953 71 V HN -0.607 7.422 8.190 -0.269 0.000 0.483 72 K N 5.425 125.758 120.400 -0.111 0.000 2.354 72 K HA 0.116 4.405 4.320 -0.053 0.000 0.194 72 K C -0.728 175.847 176.600 -0.042 0.000 1.038 72 K CA 0.188 56.439 56.287 -0.061 0.000 1.052 72 K CB 0.376 32.849 32.500 -0.045 0.000 0.861 72 K HN 0.481 8.657 8.250 -0.123 0.000 0.535 73 A N -0.610 122.174 122.820 -0.059 0.000 2.608 73 A HA 0.258 4.573 4.320 -0.010 0.000 0.292 73 A C -2.314 175.228 177.584 -0.071 0.000 1.066 73 A CA -0.054 51.962 52.037 -0.035 0.000 0.676 73 A CB 1.568 20.559 19.000 -0.015 0.000 1.277 73 A HN -0.511 7.582 8.150 -0.094 0.000 0.413 74 T N -2.133 112.382 114.554 -0.065 0.000 2.916 74 T HA 0.368 4.696 4.350 -0.169 -0.079 0.292 74 T C -1.835 172.791 174.700 -0.122 0.000 1.055 74 T CA -2.932 59.089 62.100 -0.131 0.000 1.009 74 T CB 1.134 69.915 68.868 -0.146 0.000 1.118 74 T HN -0.088 8.133 8.240 -0.032 0.000 0.497 75 P HA 0.091 4.301 4.420 -0.349 0.000 0.279 75 P C -1.428 175.620 177.300 -0.420 0.000 1.239 75 P CA -0.326 62.576 63.100 -0.331 0.000 0.789 75 P CB 0.881 32.391 31.700 -0.315 0.000 0.933 76 T N 2.367 116.583 114.554 -0.563 0.000 2.848 76 T HA 0.500 4.748 4.350 -0.377 -0.124 0.285 76 T C -1.237 173.040 174.700 -0.706 0.000 0.995 76 T CA -0.580 61.237 62.100 -0.471 0.000 0.970 76 T CB 3.011 71.737 68.868 -0.236 0.000 0.976 76 T HN 0.082 8.010 8.240 -0.519 0.000 0.441 77 F N 5.418 125.110 119.950 -0.430 0.000 2.458 77 F HA 0.716 5.280 4.527 -0.301 -0.218 0.336 77 F C -1.074 174.531 175.800 -0.325 0.000 1.114 77 F CA -1.579 56.141 58.000 -0.467 0.000 0.987 77 F CB 2.389 40.932 39.000 -0.762 0.000 1.130 77 F HN 0.598 8.578 8.300 -0.533 0.000 0.458 78 Q N 0.185 119.967 119.800 -0.030 0.000 2.365 78 Q HA 0.574 5.116 4.340 0.127 -0.126 0.269 78 Q C -1.133 174.760 176.000 -0.178 0.000 1.061 78 Q CA -1.493 54.346 55.803 0.059 0.000 0.816 78 Q CB 4.303 33.266 28.738 0.374 0.000 1.325 78 Q HN 0.727 8.985 8.270 -0.020 0.000 0.446 79 F N 0.838 120.750 119.950 -0.063 0.000 2.436 79 F HA 0.631 5.389 4.527 0.116 -0.162 0.340 79 F C -0.556 175.073 175.800 -0.284 0.000 1.113 79 F CA -1.022 56.955 58.000 -0.038 0.000 1.022 79 F CB 2.175 41.161 39.000 -0.023 0.000 1.128 79 F HN 0.902 9.260 8.300 0.271 0.105 0.466 80 F N 2.046 122.095 119.950 0.165 0.000 2.577 80 F HA 0.705 5.495 4.527 0.126 -0.188 0.318 80 F C -1.593 174.240 175.800 0.055 0.000 1.065 80 F CA -1.467 56.593 58.000 0.101 0.000 0.929 80 F CB 5.086 44.111 39.000 0.041 0.000 1.237 80 F HN 1.033 9.435 8.300 0.348 0.107 0.468 81 K N -0.987 119.546 120.400 0.223 0.000 2.565 81 K HA 0.378 4.757 4.320 0.098 0.000 0.251 81 K C -0.151 176.504 176.600 0.092 0.000 0.956 81 K CA -0.443 55.914 56.287 0.117 0.000 0.809 81 K CB 3.333 35.880 32.500 0.078 0.000 1.267 81 K HN 0.882 9.218 8.250 0.247 0.062 0.438 82 K N 4.760 125.193 120.400 0.055 0.000 3.088 82 K HA -0.336 4.131 4.320 0.017 -0.137 0.273 82 K C -0.271 176.358 176.600 0.048 0.000 1.111 82 K CA 1.295 57.603 56.287 0.036 0.000 0.803 82 K CB -1.889 30.631 32.500 0.034 0.000 1.226 82 K HN 0.765 9.040 8.250 0.042 0.000 0.485 83 G N -5.683 103.154 108.800 0.061 0.000 2.143 83 G HA2 -0.434 3.531 3.960 0.008 0.000 0.248 83 G HA3 -0.434 3.541 3.960 0.026 0.000 0.248 83 G C -0.906 174.105 174.900 0.186 0.000 0.991 83 G CA -0.030 45.110 45.100 0.067 0.000 0.689 83 G HN 0.368 8.667 8.290 0.064 0.030 0.522 84 Q N -0.478 119.453 119.800 0.220 0.000 2.340 84 Q HA 0.163 4.626 4.340 0.205 0.000 0.268 84 Q C -1.081 175.022 176.000 0.172 0.000 1.031 84 Q CA -1.848 54.072 55.803 0.194 0.000 0.804 84 Q CB 2.900 31.697 28.738 0.098 0.000 1.286 84 Q HN -0.056 8.190 8.270 0.189 0.137 0.448 85 K N 6.791 127.227 120.400 0.061 0.000 2.349 85 K HA 0.043 4.104 4.320 -0.756 -0.195 0.288 85 K C -0.087 176.424 176.600 -0.149 0.000 1.058 85 K CA 0.470 56.556 56.287 -0.335 0.000 0.953 85 K CB 0.199 32.483 32.500 -0.360 0.000 0.997 85 K HN 0.514 8.846 8.250 0.137 0.000 0.477 86 V N 1.821 121.659 119.914 -0.127 0.000 3.346 86 V HA 0.506 4.600 4.120 -0.043 0.000 0.309 86 V C -0.883 175.186 176.094 -0.041 0.000 1.457 86 V CA -1.580 60.691 62.300 -0.050 0.000 1.069 86 V CB 0.567 32.377 31.823 -0.021 0.000 0.944 86 V HN 0.385 8.472 8.190 -0.172 0.000 0.449 87 G N 0.460 109.254 108.800 -0.011 0.000 2.442 87 G HA2 -0.055 3.917 3.960 0.020 0.000 0.296 87 G HA3 -0.055 3.884 3.960 -0.035 0.000 0.296 87 G C -3.407 171.638 174.900 0.243 0.000 1.564 87 G CA 0.754 45.888 45.100 0.056 0.000 0.828 87 G HN -0.810 7.438 8.290 -0.069 0.000 0.571 88 E N 1.292 121.648 120.200 0.260 0.000 2.380 88 E HA 0.932 5.690 4.350 0.352 -0.197 0.281 88 E C -2.129 174.678 176.600 0.344 0.000 0.999 88 E CA -0.671 55.892 56.400 0.272 0.000 0.800 88 E CB 3.860 33.621 29.700 0.102 0.000 1.228 88 E HN 0.041 8.519 8.360 0.198 0.000 0.436 89 F N -0.507 119.601 119.950 0.263 0.000 2.719 89 F HA 0.461 5.067 4.527 0.131 0.000 0.309 89 F C -3.032 172.908 175.800 0.234 0.000 1.138 89 F CA -1.022 57.101 58.000 0.205 0.000 0.943 89 F CB 1.503 40.621 39.000 0.196 0.000 1.304 89 F HN 0.138 8.403 8.300 -0.058 0.000 0.445 90 S N -0.534 115.428 115.700 0.437 0.000 2.634 90 S HA 0.828 5.502 4.470 0.128 -0.126 0.296 90 S C -0.596 174.256 174.600 0.420 0.000 1.104 90 S CA -1.373 56.990 58.200 0.272 0.000 0.920 90 S CB 3.092 66.359 63.200 0.111 0.000 1.111 90 S HN 0.032 8.626 8.310 0.472 0.000 0.493 91 G N 0.030 109.019 108.800 0.316 0.000 2.653 91 G HA2 -0.140 3.922 3.960 0.169 0.000 0.656 91 G HA3 -0.140 3.981 3.960 0.267 0.000 0.656 91 G C -1.252 173.841 174.900 0.322 0.000 1.419 91 G CA -0.389 44.872 45.100 0.269 0.000 0.862 91 G HN -0.335 8.085 8.290 0.216 0.000 0.639 92 A N 3.207 126.143 122.820 0.193 0.000 3.051 92 A HA -0.113 4.367 4.320 0.266 0.000 0.257 92 A C -1.350 176.305 177.584 0.119 0.000 1.785 92 A CA -0.380 51.763 52.037 0.176 0.000 1.420 92 A CB -1.500 17.549 19.000 0.081 0.000 1.063 92 A HN 0.336 8.565 8.150 0.131 0.000 0.630 93 N N 2.527 121.329 118.700 0.171 0.000 2.626 93 N HA 0.144 4.861 4.740 -0.038 0.000 0.242 93 N C 0.319 175.814 175.510 -0.024 0.000 1.005 93 N CA -0.787 52.277 53.050 0.025 0.000 0.905 93 N CB 0.804 39.286 38.487 -0.009 0.000 1.128 93 N HN -0.130 8.392 8.380 0.340 0.062 0.512 94 K N 4.535 124.857 120.400 -0.130 0.000 2.148 94 K HA -0.304 3.965 4.320 -0.086 0.000 0.204 94 K C 0.918 177.484 176.600 -0.058 0.000 1.050 94 K CA 2.861 59.066 56.287 -0.138 0.000 0.942 94 K CB -0.183 32.065 32.500 -0.420 0.000 0.724 94 K HN 0.335 8.462 8.250 -0.204 0.000 0.446 95 E N -1.125 119.023 120.200 -0.086 0.000 2.153 95 E HA -0.305 4.072 4.350 0.045 0.000 0.194 95 E C 1.808 178.382 176.600 -0.044 0.000 0.988 95 E CA 2.807 59.194 56.400 -0.021 0.000 0.811 95 E CB -1.036 28.641 29.700 -0.037 0.000 0.746 95 E HN 0.190 8.448 8.360 -0.142 0.016 0.466 96 K N -0.515 119.814 120.400 -0.118 0.000 2.097 96 K HA -0.254 3.923 4.320 -0.238 0.000 0.206 96 K C 1.907 178.426 176.600 -0.135 0.000 1.049 96 K CA 2.938 59.073 56.287 -0.253 0.000 0.933 96 K CB -0.469 31.699 32.500 -0.554 0.000 0.717 96 K HN -0.782 7.273 8.250 -0.120 0.123 0.442 97 L N -2.588 118.657 121.223 0.038 0.000 2.079 97 L HA -0.401 4.225 4.340 0.478 0.000 0.210 97 L C 1.616 178.593 176.870 0.179 0.000 1.081 97 L CA 3.136 58.121 54.840 0.240 0.000 0.752 97 L CB -0.423 41.760 42.059 0.208 0.000 0.896 97 L HN -0.538 7.576 8.230 0.005 0.119 0.433 98 E N -0.689 119.584 120.200 0.122 0.000 2.077 98 E HA -0.416 4.011 4.350 0.128 0.000 0.193 98 E C 1.875 178.479 176.600 0.008 0.000 0.989 98 E CA 3.201 59.665 56.400 0.106 0.000 0.800 98 E CB -0.234 29.553 29.700 0.146 0.000 0.746 98 E HN -0.665 7.655 8.360 0.106 0.103 0.452 99 A N -1.434 121.369 122.820 -0.029 0.000 1.898 99 A HA -0.205 4.081 4.320 -0.057 0.000 0.216 99 A C 2.349 179.856 177.584 -0.128 0.000 1.181 99 A CA 3.351 55.341 52.037 -0.079 0.000 0.620 99 A CB -0.680 18.257 19.000 -0.106 0.000 0.819 99 A HN -0.572 7.481 8.150 -0.030 0.079 0.442 100 T N 1.624 116.081 114.554 -0.160 0.000 2.821 100 T HA -0.361 3.796 4.350 -0.321 0.000 0.267 100 T C 1.899 176.433 174.700 -0.276 0.000 1.046 100 T CA 5.286 67.192 62.100 -0.323 0.000 1.139 100 T CB -0.408 68.111 68.868 -0.583 0.000 0.871 100 T HN -0.391 7.779 8.240 -0.118 0.000 0.454 101 I N 1.327 121.830 120.570 -0.112 0.000 2.179 101 I HA -0.638 3.499 4.170 -0.054 0.000 0.242 101 I C 1.304 177.301 176.117 -0.201 0.000 1.088 101 I CA 4.521 65.743 61.300 -0.130 0.000 1.357 101 I CB -0.295 37.569 38.000 -0.227 0.000 1.051 101 I HN -0.020 8.177 8.210 -0.021 0.000 0.409 102 N N -0.942 117.644 118.700 -0.190 0.000 2.166 102 N HA -0.332 4.326 4.740 -0.137 0.000 0.186 102 N C 1.678 177.126 175.510 -0.105 0.000 1.019 102 N CA 3.109 56.082 53.050 -0.129 0.000 0.856 102 N CB -0.041 38.405 38.487 -0.069 0.000 0.993 102 N HN -0.456 7.823 8.380 -0.169 0.000 0.426 103 E N -0.944 119.180 120.200 -0.126 0.000 2.106 103 E HA -0.146 4.149 4.350 -0.092 0.000 0.192 103 E C 1.594 178.124 176.600 -0.115 0.000 0.984 103 E CA 2.389 58.716 56.400 -0.120 0.000 0.806 103 E CB 0.490 30.096 29.700 -0.157 0.000 0.750 103 E HN -0.112 8.052 8.360 -0.146 0.108 0.458 104 L N -2.347 118.795 121.223 -0.135 0.000 2.640 104 L HA 0.173 4.464 4.340 -0.081 0.000 0.230 104 L C 0.369 177.200 176.870 -0.065 0.000 1.123 104 L CA -0.296 54.487 54.840 -0.095 0.000 0.900 104 L CB 0.839 42.837 42.059 -0.100 0.000 1.146 104 L HN -0.166 7.874 8.230 -0.166 0.090 0.484 105 V N 0.000 119.867 119.914 -0.078 0.000 2.409 105 V HA 0.000 4.088 4.120 -0.053 0.000 0.244 105 V CA 0.000 62.265 62.300 -0.058 0.000 1.235 105 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 105 V HN 0.000 7.961 8.190 -0.099 0.170 0.556