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 1ozi_1_A DATA FIRST_RESID 9 DATA SEQUENCE KPGDTFEVEL AKTDGSLGIS VTVLFDKGGV NTSVRHGGIY VKAIIPKGAA DATA SEQUENCE ESDGRIHKGD RVLAVNGVSL EGATHKQAVE TLRNTGQVVH LLLEKGQVP 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 9 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 9 K C 0.000 176.602 176.600 0.004 0.000 0.988 9 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 9 K CB 0.000 32.503 32.500 0.006 0.000 1.064 10 P HA 0.009 4.440 4.420 0.018 0.000 0.232 10 P C -1.119 176.205 177.300 0.040 0.000 1.738 10 P CA -0.148 62.963 63.100 0.019 0.000 0.948 10 P CB -1.609 30.097 31.700 0.010 0.000 1.943 11 G N -0.502 108.330 108.800 0.053 0.000 4.571 11 G HA2 -0.138 4.021 3.960 0.078 0.000 0.226 11 G HA3 -0.138 3.849 3.960 0.046 0.000 0.226 11 G C -1.644 173.297 174.900 0.068 0.000 1.529 11 G CA 0.136 45.273 45.100 0.062 0.000 1.161 11 G HN -0.006 8.188 8.290 0.049 0.126 0.572 12 D N -0.189 120.269 120.400 0.097 0.000 2.181 12 D HA 0.192 4.878 4.640 0.076 0.000 0.248 12 D C -0.555 175.861 176.300 0.193 0.000 1.020 12 D CA -1.583 52.483 54.000 0.110 0.000 0.891 12 D CB 2.968 43.819 40.800 0.085 0.000 1.187 12 D HN -0.580 7.853 8.370 0.104 0.000 0.443 13 T N 0.370 115.009 114.554 0.142 0.000 2.728 13 T HA 0.593 5.268 4.350 0.087 -0.272 0.296 13 T C -0.608 174.206 174.700 0.191 0.000 0.940 13 T CA -1.314 60.855 62.100 0.115 0.000 1.013 13 T CB -0.060 68.829 68.868 0.035 0.000 0.912 13 T HN -0.049 8.251 8.240 0.100 0.000 0.484 14 F N 4.203 124.156 119.950 0.004 0.000 2.499 14 F HA 0.440 4.973 4.527 0.010 0.000 0.333 14 F C -1.498 174.313 175.800 0.017 0.000 1.138 14 F CA -2.546 55.460 58.000 0.011 0.000 0.945 14 F CB 1.885 40.893 39.000 0.014 0.000 1.181 14 F HN 0.565 8.772 8.300 0.034 0.115 0.435 15 E N 6.411 126.607 120.200 -0.007 0.000 1.858 15 E HA 0.114 4.604 4.350 -0.163 -0.238 0.267 15 E C -0.555 176.072 176.600 0.046 0.000 1.215 15 E CA -0.171 56.200 56.400 -0.048 0.000 0.952 15 E CB -0.476 29.222 29.700 -0.004 0.000 1.058 15 E HN 0.376 8.774 8.360 0.063 0.000 0.407 16 V N 4.739 124.635 119.914 -0.029 0.000 2.637 16 V HA -0.032 4.223 4.120 0.226 0.000 0.296 16 V C -1.069 175.073 176.094 0.081 0.000 1.046 16 V CA -0.646 61.721 62.300 0.111 0.000 1.066 16 V CB 2.246 34.151 31.823 0.136 0.000 0.968 16 V HN -0.059 7.952 8.190 -0.262 0.022 0.483 17 E N 9.158 129.414 120.200 0.093 0.000 1.993 17 E HA 0.176 4.603 4.350 -0.083 -0.127 0.271 17 E C -1.379 175.202 176.600 -0.032 0.000 1.008 17 E CA -0.980 55.420 56.400 0.001 0.000 0.814 17 E CB -0.020 29.703 29.700 0.039 0.000 1.098 17 E HN 0.255 8.689 8.360 0.123 0.000 0.407 18 L N 5.726 126.910 121.223 -0.065 0.000 2.255 18 L HA 0.295 4.632 4.340 -0.006 0.000 0.289 18 L C -2.198 174.632 176.870 -0.067 0.000 1.046 18 L CA -1.745 53.072 54.840 -0.037 0.000 0.816 18 L CB 1.128 43.176 42.059 -0.019 0.000 1.197 18 L HN 0.809 8.976 8.230 -0.105 0.000 0.427 19 A N 7.611 130.404 122.820 -0.045 0.000 2.301 19 A HA 0.265 4.659 4.320 -0.071 -0.116 0.298 19 A C -1.136 176.431 177.584 -0.029 0.000 1.185 19 A CA -1.334 50.675 52.037 -0.047 0.000 0.830 19 A CB 1.237 20.217 19.000 -0.034 0.000 1.112 19 A HN 0.501 8.637 8.150 -0.023 0.000 0.508 20 K N 4.656 125.037 120.400 -0.031 0.000 2.258 20 K HA 0.108 4.419 4.320 -0.015 0.000 0.284 20 K C 0.094 176.685 176.600 -0.014 0.000 1.051 20 K CA 0.023 56.298 56.287 -0.020 0.000 0.923 20 K CB 0.266 32.754 32.500 -0.020 0.000 1.046 20 K HN 0.451 8.570 8.250 -0.042 0.106 0.474 21 T N 3.989 118.538 114.554 -0.009 0.000 2.851 21 T HA -0.164 4.181 4.350 -0.007 0.000 0.262 21 T C -0.342 174.354 174.700 -0.006 0.000 1.043 21 T CA 2.466 64.562 62.100 -0.007 0.000 1.140 21 T CB 0.489 69.355 68.868 -0.004 0.000 0.872 21 T HN 0.495 8.730 8.240 -0.008 0.000 0.446 22 D N -1.772 118.625 120.400 -0.006 0.000 2.348 22 D HA 0.037 4.674 4.640 -0.005 0.000 0.115 22 D C -0.049 176.248 176.300 -0.004 0.000 1.491 22 D CA 0.946 54.943 54.000 -0.005 0.000 1.321 22 D CB 0.297 41.095 40.800 -0.003 0.000 2.433 22 D HN 0.098 8.465 8.370 -0.006 0.000 0.244 23 G N 1.851 110.649 108.800 -0.004 0.000 3.316 23 G HA2 0.055 4.013 3.960 -0.002 0.000 0.255 23 G HA3 0.055 4.013 3.960 -0.003 0.000 0.255 23 G C -1.044 173.854 174.900 -0.003 0.000 0.880 23 G CA -0.213 44.885 45.100 -0.003 0.000 1.956 23 G HN 0.255 8.543 8.290 -0.004 0.000 0.634 24 S N 0.496 116.193 115.700 -0.004 0.000 3.585 24 S HA -0.405 4.061 4.470 -0.007 0.000 0.638 24 S C -0.678 173.919 174.600 -0.005 0.000 2.340 24 S CA 1.105 59.303 58.200 -0.004 0.000 2.517 24 S CB -0.729 62.471 63.200 -0.001 0.000 0.329 24 S HN -0.106 8.115 8.310 -0.005 0.086 1.795 25 L N 0.645 121.866 121.223 -0.004 0.000 2.467 25 L HA -0.040 4.297 4.340 -0.006 0.000 0.270 25 L C 0.841 177.710 176.870 -0.001 0.000 1.205 25 L CA 0.354 55.192 54.840 -0.004 0.000 0.828 25 L CB 0.204 42.261 42.059 -0.002 0.000 1.101 25 L HN 0.256 8.485 8.230 -0.003 0.000 0.479 26 G N 0.141 108.940 108.800 -0.000 0.000 3.141 26 G HA2 0.115 4.105 3.960 -0.004 0.000 0.218 26 G HA3 0.115 4.100 3.960 -0.003 -0.028 0.218 26 G C -0.995 173.903 174.900 -0.003 0.000 1.170 26 G CA -0.069 45.030 45.100 -0.003 0.000 0.769 26 G HN 0.216 8.506 8.290 0.001 0.000 0.546 27 I N -4.630 115.942 120.570 0.004 0.000 2.336 27 I HA 0.816 5.146 4.170 0.000 -0.159 0.292 27 I C -1.648 174.476 176.117 0.011 0.000 0.991 27 I CA -2.790 58.515 61.300 0.008 0.000 1.227 27 I CB 1.805 39.818 38.000 0.021 0.000 1.366 27 I HN -0.785 7.339 8.210 0.005 0.090 0.466 28 S N 6.198 121.902 115.700 0.006 0.000 2.410 28 S HA 0.275 4.751 4.470 0.011 0.000 0.304 28 S C -0.734 173.877 174.600 0.018 0.000 1.095 28 S CA -1.440 56.762 58.200 0.004 0.000 1.089 28 S CB 0.510 63.700 63.200 -0.017 0.000 0.968 28 S HN 0.575 8.778 8.310 -0.001 0.106 0.480 29 V N 3.281 123.215 119.914 0.033 0.000 2.881 29 V HA 0.902 5.267 4.120 0.083 -0.196 0.316 29 V C -1.175 174.941 176.094 0.037 0.000 1.070 29 V CA -2.891 59.448 62.300 0.065 0.000 0.976 29 V CB 3.065 34.936 31.823 0.080 0.000 1.038 29 V HN 0.147 8.360 8.190 0.037 0.000 0.446 30 T N -0.241 114.364 114.554 0.086 0.000 2.916 30 T HA 0.338 4.539 4.350 -0.249 0.000 0.292 30 T C -0.301 174.542 174.700 0.238 0.000 1.064 30 T CA -3.315 58.799 62.100 0.023 0.000 1.011 30 T CB 2.861 71.765 68.868 0.061 0.000 1.152 30 T HN 0.389 8.623 8.240 0.168 0.107 0.510 31 V N 3.593 123.711 119.914 0.340 0.000 2.239 31 V HA -0.042 4.218 4.120 0.233 0.000 0.242 31 V C -1.556 174.722 176.094 0.305 0.000 1.038 31 V CA 1.789 64.263 62.300 0.291 0.000 1.002 31 V CB 1.147 33.127 31.823 0.262 0.000 0.641 31 V HN -0.027 8.452 8.190 0.482 0.000 0.449 32 L N -6.119 115.253 121.223 0.248 0.000 2.847 32 L HA 0.128 4.468 4.340 0.001 0.000 0.261 32 L C -2.190 174.722 176.870 0.069 0.000 0.926 32 L CA -0.419 54.474 54.840 0.089 0.000 1.010 32 L CB 2.452 44.548 42.059 0.062 0.000 1.538 32 L HN -0.566 7.824 8.230 0.266 0.000 0.465 33 F N 2.559 122.505 119.950 -0.008 0.000 2.404 33 F HA 0.236 4.772 4.527 0.015 0.000 0.359 33 F C -0.956 174.827 175.800 -0.029 0.000 1.134 33 F CA -2.477 55.514 58.000 -0.016 0.000 1.160 33 F CB -0.219 38.758 39.000 -0.039 0.000 1.186 33 F HN 0.247 8.289 8.300 -0.430 0.000 0.526 34 D N 5.634 126.064 120.400 0.049 0.000 2.359 34 D HA -0.202 4.389 4.640 -0.081 0.000 0.273 34 D C 0.003 176.305 176.300 0.004 0.000 1.362 34 D CA 0.868 54.861 54.000 -0.010 0.000 1.010 34 D CB -0.194 40.619 40.800 0.022 0.000 1.090 34 D HN 0.335 8.770 8.370 0.109 0.000 0.521 35 K N 6.046 126.411 120.400 -0.059 0.000 2.734 35 K HA 0.201 4.526 4.320 0.007 0.000 0.200 35 K C -0.709 175.853 176.600 -0.063 0.000 1.120 35 K CA -1.070 55.202 56.287 -0.026 0.000 1.067 35 K CB 0.527 33.037 32.500 0.018 0.000 0.771 35 K HN -0.032 8.125 8.250 -0.156 0.000 0.481 36 G N 0.193 108.949 108.800 -0.073 0.000 3.050 36 G HA2 -0.217 3.716 3.960 -0.045 0.000 0.234 36 G HA3 -0.217 3.706 3.960 -0.060 0.000 0.234 36 G C -1.461 173.374 174.900 -0.109 0.000 1.521 36 G CA -0.226 44.832 45.100 -0.069 0.000 1.090 36 G HN -0.574 7.599 8.290 -0.065 0.078 0.556 37 G N -0.279 108.447 108.800 -0.124 0.000 2.717 37 G HA2 0.243 4.056 3.960 -0.244 0.000 0.300 37 G HA3 0.243 4.253 3.960 -0.091 -0.105 0.300 37 G C -0.266 174.555 174.900 -0.130 0.000 1.424 37 G CA 0.148 45.159 45.100 -0.149 0.000 1.033 37 G HN -0.385 7.843 8.290 -0.102 0.000 0.577 38 V N -2.904 116.899 119.914 -0.185 0.000 3.510 38 V HA -0.131 3.936 4.120 -0.089 0.000 0.270 38 V C -1.107 174.972 176.094 -0.025 0.000 1.201 38 V CA 0.833 63.066 62.300 -0.112 0.000 1.166 38 V CB -0.751 30.983 31.823 -0.149 0.000 0.825 38 V HN 0.322 8.324 8.190 -0.312 0.000 0.484 39 N N -2.742 115.957 118.700 -0.003 0.000 2.152 39 N HA -0.012 4.735 4.740 0.012 0.000 0.309 39 N C -0.448 175.071 175.510 0.014 0.000 1.006 39 N CA 0.276 53.342 53.050 0.026 0.000 0.678 39 N CB 1.022 39.550 38.487 0.067 0.000 2.012 39 N HN -0.113 8.149 8.380 -0.026 0.102 0.795 40 T N -0.489 114.076 114.554 0.018 0.000 2.963 40 T HA 0.385 4.724 4.350 -0.019 0.000 0.328 40 T C -0.031 174.660 174.700 -0.014 0.000 1.048 40 T CA -0.936 61.161 62.100 -0.004 0.000 1.033 40 T CB 1.156 70.017 68.868 -0.011 0.000 1.010 40 T HN -0.197 8.064 8.240 0.036 0.000 0.469 41 S N 6.753 122.440 115.700 -0.021 0.000 2.591 41 S HA 0.102 4.556 4.470 -0.025 0.000 0.235 41 S C 0.640 175.235 174.600 -0.009 0.000 1.074 41 S CA 1.976 60.164 58.200 -0.021 0.000 0.925 41 S CB 0.309 63.495 63.200 -0.024 0.000 0.818 41 S HN 0.444 8.741 8.310 -0.021 0.000 0.535 42 V N 0.912 120.819 119.914 -0.011 0.000 2.719 42 V HA -0.108 4.015 4.120 0.004 0.000 0.252 42 V C -0.171 175.922 176.094 -0.002 0.000 1.065 42 V CA 0.765 63.063 62.300 -0.003 0.000 1.086 42 V CB 0.339 32.159 31.823 -0.005 0.000 0.700 42 V HN -0.210 7.971 8.190 -0.015 0.000 0.467 43 R N -0.261 120.222 120.500 -0.029 0.000 2.536 43 R HA 0.156 4.467 4.340 -0.047 0.000 0.279 43 R C -1.087 175.180 176.300 -0.055 0.000 1.001 43 R CA -0.995 55.057 56.100 -0.079 0.000 1.027 43 R CB 1.238 31.442 30.300 -0.159 0.000 1.096 43 R HN -0.562 7.652 8.270 -0.032 0.037 0.502 44 H N 0.325 119.405 119.070 0.017 0.000 2.790 44 H HA -0.016 4.554 4.556 0.023 0.000 0.358 44 H C -0.312 175.039 175.328 0.038 0.000 1.103 44 H CA -0.625 55.436 56.048 0.022 0.000 1.426 44 H CB 1.174 30.945 29.762 0.015 0.000 1.424 44 H HN -0.080 8.124 8.280 -0.128 0.000 0.599 45 G N 0.229 109.140 108.800 0.186 0.000 2.504 45 G HA2 0.013 4.060 3.960 0.146 0.000 0.288 45 G HA3 0.013 4.107 3.960 0.224 0.000 0.288 45 G C -1.869 173.140 174.900 0.183 0.000 1.182 45 G CA -1.272 43.938 45.100 0.183 0.000 0.894 45 G HN 0.081 8.488 8.290 0.196 0.000 0.521 46 G N -1.430 107.411 108.800 0.067 0.000 2.606 46 G HA2 0.624 4.767 3.960 0.093 0.000 0.213 46 G HA3 0.624 4.690 3.960 -0.078 -0.154 0.213 46 G C -1.254 173.645 174.900 -0.002 0.000 2.020 46 G CA -0.252 44.854 45.100 0.011 0.000 0.814 46 G HN 0.158 8.449 8.290 0.001 0.000 0.685 47 I N -1.416 119.074 120.570 -0.134 0.000 2.802 47 I HA 0.380 4.849 4.170 0.100 -0.239 0.298 47 I C -2.158 173.822 176.117 -0.229 0.000 1.176 47 I CA -2.396 58.877 61.300 -0.045 0.000 1.025 47 I CB 3.687 41.679 38.000 -0.014 0.000 1.243 47 I HN -0.065 7.974 8.210 -0.285 0.000 0.424 48 Y N 2.417 122.754 120.300 0.062 0.000 2.425 48 Y HA 0.443 5.179 4.550 0.054 -0.153 0.344 48 Y C -0.440 175.513 175.900 0.089 0.000 0.969 48 Y CA -1.807 56.335 58.100 0.070 0.000 1.052 48 Y CB 4.054 42.554 38.460 0.067 0.000 1.215 48 Y HN 1.223 9.546 8.280 0.271 0.120 0.451 49 V N 3.536 123.584 119.914 0.223 0.000 2.446 49 V HA -0.230 4.063 4.120 0.117 -0.103 0.276 49 V C -0.932 175.274 176.094 0.187 0.000 1.030 49 V CA 1.694 64.089 62.300 0.158 0.000 1.033 49 V CB -0.229 31.666 31.823 0.121 0.000 0.993 49 V HN 0.400 8.717 8.190 0.210 0.000 0.477 50 K N 9.001 129.480 120.400 0.132 0.000 2.166 50 K HA -0.162 4.265 4.320 0.178 0.000 0.201 50 K C -0.755 175.858 176.600 0.022 0.000 1.052 50 K CA 0.876 57.220 56.287 0.095 0.000 0.969 50 K CB 1.269 33.777 32.500 0.013 0.000 0.761 50 K HN 0.680 8.884 8.250 0.097 0.104 0.459 51 A N -3.482 119.337 122.820 -0.001 0.000 2.586 51 A HA 0.177 4.455 4.320 -0.070 0.000 0.291 51 A C -2.484 175.071 177.584 -0.048 0.000 1.062 51 A CA 0.025 52.034 52.037 -0.046 0.000 0.666 51 A CB 2.834 21.800 19.000 -0.056 0.000 1.281 51 A HN -0.402 7.757 8.150 0.016 0.000 0.421 52 I N -0.038 120.484 120.570 -0.080 0.000 2.389 52 I HA 0.736 5.085 4.170 -0.037 -0.201 0.288 52 I C -0.658 175.429 176.117 -0.050 0.000 0.999 52 I CA -0.951 60.312 61.300 -0.062 0.000 1.129 52 I CB 2.222 40.174 38.000 -0.080 0.000 1.288 52 I HN 0.214 8.359 8.210 -0.109 0.000 0.444 53 I N 9.505 130.056 120.570 -0.031 0.000 2.354 53 I HA 0.306 4.459 4.170 -0.029 0.000 0.292 53 I C -2.161 173.945 176.117 -0.018 0.000 0.989 53 I CA -3.450 57.835 61.300 -0.025 0.000 1.188 53 I CB 0.468 38.457 38.000 -0.019 0.000 1.342 53 I HN 0.863 8.947 8.210 -0.024 0.111 0.457 54 P HA -0.404 4.010 4.420 -0.010 0.000 0.240 54 P C 0.975 178.271 177.300 -0.007 0.000 0.874 54 P CA 2.028 65.121 63.100 -0.011 0.000 1.103 54 P CB 0.297 31.992 31.700 -0.009 0.000 0.713 55 K N -5.769 114.628 120.400 -0.005 0.000 10.062 55 K HA -0.358 3.960 4.320 -0.004 0.000 0.515 55 K C 0.271 176.870 176.600 -0.002 0.000 0.373 55 K CA 1.731 58.016 56.287 -0.004 0.000 1.953 55 K CB -1.173 31.325 32.500 -0.004 0.000 0.729 55 K HN 0.294 8.541 8.250 -0.005 0.000 1.124 56 G N -2.336 106.463 108.800 -0.001 0.000 2.152 56 G HA2 -0.180 3.782 3.960 0.003 0.000 0.058 56 G HA3 -0.180 3.781 3.960 0.001 0.000 0.058 56 G C -1.492 173.411 174.900 0.004 0.000 0.966 56 G CA 0.029 45.130 45.100 0.002 0.000 1.149 56 G HN -0.172 8.030 8.290 -0.002 0.087 0.402 57 A N 1.323 124.146 122.820 0.004 0.000 5.150 57 A HA -0.431 4.066 4.320 0.003 -0.175 0.324 57 A C 0.512 178.106 177.584 0.017 0.000 1.862 57 A CA 1.827 53.867 52.037 0.006 0.000 0.710 57 A CB -1.725 17.276 19.000 0.001 0.000 1.367 57 A HN 0.261 8.412 8.150 0.003 0.000 0.380 58 A N 1.103 123.936 122.820 0.021 0.000 1.898 58 A HA -0.246 4.106 4.320 0.054 0.000 0.216 58 A C 1.985 179.593 177.584 0.040 0.000 1.181 58 A CA 2.881 54.941 52.037 0.039 0.000 0.620 58 A CB -0.570 18.453 19.000 0.038 0.000 0.819 58 A HN 0.470 8.628 8.150 0.013 0.000 0.442 59 E N -2.736 117.477 120.200 0.022 0.000 2.107 59 E HA -0.279 4.089 4.350 0.029 0.000 0.191 59 E C 2.339 178.954 176.600 0.025 0.000 0.982 59 E CA 2.362 58.774 56.400 0.020 0.000 0.809 59 E CB 0.060 29.762 29.700 0.003 0.000 0.756 59 E HN -0.403 7.964 8.360 0.012 0.000 0.459 60 S N -0.761 114.951 115.700 0.019 0.000 2.357 60 S HA -0.240 4.239 4.470 0.016 0.000 0.221 60 S C 2.190 176.803 174.600 0.021 0.000 1.031 60 S CA 2.919 61.130 58.200 0.017 0.000 0.982 60 S CB -0.006 63.201 63.200 0.011 0.000 0.853 60 S HN -0.627 7.593 8.310 0.016 0.100 0.458 61 D N -0.439 119.977 120.400 0.027 0.000 2.178 61 D HA -0.163 4.492 4.640 0.026 0.000 0.202 61 D C 0.582 176.903 176.300 0.035 0.000 0.974 61 D CA 1.655 55.674 54.000 0.032 0.000 0.841 61 D CB 1.086 41.911 40.800 0.042 0.000 0.953 61 D HN 0.109 8.385 8.370 0.026 0.110 0.478 62 G N -1.720 107.105 108.800 0.042 0.000 2.225 62 G HA2 -0.373 3.731 3.960 0.056 0.000 0.264 62 G HA3 -0.373 3.608 3.960 0.034 0.000 0.264 62 G C 0.021 174.948 174.900 0.046 0.000 1.060 62 G CA 0.637 45.764 45.100 0.045 0.000 0.833 62 G HN -0.154 7.969 8.290 0.044 0.192 0.498 63 R N -2.995 117.548 120.500 0.071 0.000 2.121 63 R HA 0.164 4.494 4.340 -0.016 0.000 0.206 63 R C -0.437 175.938 176.300 0.125 0.000 1.094 63 R CA -0.177 55.964 56.100 0.068 0.000 1.055 63 R CB 1.242 31.640 30.300 0.164 0.000 0.964 63 R HN -0.427 7.892 8.270 0.082 0.000 0.473 64 I N -1.959 118.719 120.570 0.180 0.000 2.396 64 I HA -0.086 4.403 4.170 0.285 -0.148 0.292 64 I C -1.089 175.139 176.117 0.185 0.000 0.999 64 I CA 0.004 61.432 61.300 0.213 0.000 1.310 64 I CB 1.130 39.235 38.000 0.175 0.000 1.404 64 I HN -0.762 7.537 8.210 0.149 0.000 0.496 65 H N 7.544 126.674 119.070 0.100 0.000 3.024 65 H HA 0.269 4.861 4.556 0.061 0.000 0.305 65 H C -0.279 175.104 175.328 0.092 0.000 1.506 65 H CA -1.696 54.398 56.048 0.076 0.000 1.324 65 H CB 4.320 34.118 29.762 0.059 0.000 1.925 65 H HN 0.793 9.660 8.280 0.277 -0.421 0.661 66 K N 0.354 120.760 120.400 0.011 0.000 3.225 66 K HA -0.040 4.301 4.320 0.035 0.000 0.282 66 K C -0.799 175.935 176.600 0.222 0.000 1.060 66 K CA 0.785 57.116 56.287 0.075 0.000 1.186 66 K CB -1.067 31.422 32.500 -0.018 0.000 1.214 66 K HN 0.276 8.346 8.250 -0.300 0.000 0.428 67 G N -2.915 106.040 108.800 0.259 0.000 4.260 67 G HA2 0.084 4.217 3.960 0.289 0.000 0.204 67 G HA3 0.084 4.499 3.960 0.239 -0.312 0.204 67 G C -1.254 173.832 174.900 0.310 0.000 0.952 67 G CA 0.220 45.484 45.100 0.274 0.000 0.815 67 G HN -0.078 8.253 8.290 0.253 0.110 0.465 68 D N 2.629 123.191 120.400 0.270 0.000 2.382 68 D HA 0.014 4.911 4.640 0.244 -0.111 0.245 68 D C -1.862 174.517 176.300 0.130 0.000 1.120 68 D CA 1.964 56.106 54.000 0.237 0.000 0.890 68 D CB 1.370 42.340 40.800 0.282 0.000 1.201 68 D HN -0.781 7.740 8.370 0.250 0.000 0.433 69 R N 1.918 122.415 120.500 -0.004 0.000 2.357 69 R HA 0.253 4.176 4.340 -0.879 -0.110 0.296 69 R C -1.088 175.026 176.300 -0.310 0.000 1.052 69 R CA -0.076 55.781 56.100 -0.405 0.000 0.988 69 R CB 1.666 31.753 30.300 -0.354 0.000 1.025 69 R HN 0.365 8.687 8.270 0.087 0.000 0.469 70 V N 5.758 125.449 119.914 -0.371 0.000 2.370 70 V HA 0.120 4.213 4.120 -0.228 -0.110 0.283 70 V C -0.939 175.027 176.094 -0.213 0.000 1.023 70 V CA 0.139 62.297 62.300 -0.237 0.000 0.857 70 V CB 0.545 32.276 31.823 -0.153 0.000 0.985 70 V HN 1.071 8.813 8.190 -0.574 0.104 0.443 71 L N 7.150 128.272 121.223 -0.167 0.000 2.316 71 L HA 0.112 4.389 4.340 -0.104 0.000 0.207 71 L C -0.465 176.362 176.870 -0.071 0.000 1.070 71 L CA 0.816 55.590 54.840 -0.110 0.000 0.820 71 L CB 0.720 42.721 42.059 -0.097 0.000 0.992 71 L HN 0.966 8.982 8.230 -0.184 0.104 0.466 72 A N -5.627 117.145 122.820 -0.081 0.000 2.536 72 A HA 0.422 4.843 4.320 -0.038 -0.123 0.293 72 A C -2.419 175.134 177.584 -0.051 0.000 1.119 72 A CA -0.477 51.529 52.037 -0.052 0.000 0.654 72 A CB 3.089 22.065 19.000 -0.040 0.000 1.291 72 A HN -0.199 7.885 8.150 -0.111 0.000 0.439 73 V N -0.866 119.032 119.914 -0.027 0.000 2.376 73 V HA 0.416 4.632 4.120 -0.014 -0.104 0.287 73 V C -0.168 175.930 176.094 0.008 0.000 1.015 73 V CA -1.353 60.942 62.300 -0.009 0.000 0.834 73 V CB 1.635 33.456 31.823 -0.003 0.000 1.001 73 V HN -0.051 8.126 8.190 -0.021 0.000 0.428 74 N N 6.565 125.282 118.700 0.029 0.000 2.710 74 N HA -0.422 4.328 4.740 0.016 0.000 0.249 74 N C -0.230 175.271 175.510 -0.017 0.000 1.059 74 N CA 1.049 54.112 53.050 0.022 0.000 0.720 74 N CB -1.315 37.208 38.487 0.059 0.000 0.983 74 N HN 0.757 9.047 8.380 0.043 0.116 0.544 75 G N -6.157 102.630 108.800 -0.022 0.000 2.195 75 G HA2 -0.387 3.556 3.960 -0.028 0.000 0.246 75 G HA3 -0.387 3.556 3.960 -0.027 0.000 0.246 75 G C -0.697 174.192 174.900 -0.018 0.000 0.984 75 G CA -0.103 44.982 45.100 -0.025 0.000 0.633 75 G HN -0.131 8.129 8.290 -0.024 0.016 0.525 76 V N 4.277 124.183 119.914 -0.014 0.000 2.338 76 V HA -0.045 4.068 4.120 -0.012 0.000 0.255 76 V C -0.331 175.754 176.094 -0.014 0.000 1.082 76 V CA -1.244 61.049 62.300 -0.012 0.000 0.951 76 V CB -1.568 30.250 31.823 -0.007 0.000 1.102 76 V HN 0.185 8.184 8.190 -0.011 0.184 0.489 77 S N 8.021 123.713 115.700 -0.013 0.000 2.544 77 S HA -0.141 4.434 4.470 -0.013 -0.113 0.290 77 S C 0.269 174.862 174.600 -0.010 0.000 1.276 77 S CA 1.650 59.844 58.200 -0.009 0.000 1.075 77 S CB 0.256 63.457 63.200 0.002 0.000 0.849 77 S HN 0.210 8.513 8.310 -0.011 0.000 0.494 78 L N 7.974 129.191 121.223 -0.010 0.000 2.536 78 L HA 0.114 4.446 4.340 -0.013 0.000 0.242 78 L C -1.849 175.023 176.870 0.004 0.000 1.280 78 L CA -0.729 54.106 54.840 -0.008 0.000 1.221 78 L CB -1.880 40.172 42.059 -0.011 0.000 1.449 78 L HN 0.606 8.722 8.230 -0.013 0.106 0.405 79 E N 1.553 121.742 120.200 -0.018 0.000 2.101 79 E HA 0.151 4.509 4.350 0.013 0.000 0.260 79 E C 0.383 176.903 176.600 -0.133 0.000 0.897 79 E CA -0.538 55.820 56.400 -0.070 0.000 0.744 79 E CB 0.348 29.978 29.700 -0.116 0.000 1.140 79 E HN -0.675 7.620 8.360 -0.028 0.048 0.419 80 G N 3.899 112.642 108.800 -0.096 0.000 2.141 80 G HA2 -0.356 3.565 3.960 -0.065 0.000 0.195 80 G HA3 -0.356 3.537 3.960 -0.111 0.000 0.195 80 G C -1.446 173.430 174.900 -0.040 0.000 1.012 80 G CA -0.334 44.718 45.100 -0.081 0.000 0.696 80 G HN 0.598 8.867 8.290 -0.035 0.000 0.508 81 A N -0.367 122.443 122.820 -0.017 0.000 2.325 81 A HA 0.345 4.650 4.320 -0.024 0.000 0.333 81 A C -0.853 176.732 177.584 0.001 0.000 1.155 81 A CA -0.783 51.247 52.037 -0.012 0.000 0.814 81 A CB 1.453 20.450 19.000 -0.005 0.000 1.206 81 A HN -0.536 7.612 8.150 -0.004 0.000 0.482 82 T N 0.961 115.496 114.554 -0.031 0.000 2.874 82 T HA 0.036 4.388 4.350 0.004 0.000 0.281 82 T C 1.123 175.790 174.700 -0.055 0.000 0.994 82 T CA -1.928 60.132 62.100 -0.067 0.000 1.015 82 T CB 1.923 70.687 68.868 -0.173 0.000 1.028 82 T HN 0.030 8.243 8.240 -0.044 0.000 0.523 83 H N 3.573 122.672 119.070 0.048 0.000 2.353 83 H HA -0.329 4.256 4.556 0.049 0.000 0.298 83 H C 1.083 176.429 175.328 0.031 0.000 1.103 83 H CA 3.659 59.736 56.048 0.049 0.000 1.293 83 H CB -0.706 29.096 29.762 0.067 0.000 1.372 83 H HN 0.595 8.795 8.280 -0.134 0.000 0.501 84 K N -0.567 119.763 120.400 -0.117 0.000 2.097 84 K HA -0.302 4.042 4.320 0.040 0.000 0.206 84 K C 2.189 178.777 176.600 -0.019 0.000 1.049 84 K CA 2.428 58.690 56.287 -0.043 0.000 0.933 84 K CB -0.970 31.468 32.500 -0.104 0.000 0.717 84 K HN -0.031 7.926 8.250 -0.473 0.010 0.442 85 Q N -1.771 118.006 119.800 -0.037 0.000 2.123 85 Q HA -0.237 4.091 4.340 -0.020 0.000 0.199 85 Q C 2.399 178.398 176.000 -0.002 0.000 0.966 85 Q CA 2.435 58.226 55.803 -0.021 0.000 0.845 85 Q CB -0.519 28.202 28.738 -0.029 0.000 0.907 85 Q HN -0.382 7.721 8.270 -0.066 0.127 0.439 86 A N 0.495 123.323 122.820 0.013 0.000 1.865 86 A HA -0.288 4.037 4.320 0.008 0.000 0.217 86 A C 2.148 179.744 177.584 0.021 0.000 1.191 86 A CA 3.222 55.272 52.037 0.020 0.000 0.623 86 A CB -0.661 18.363 19.000 0.040 0.000 0.826 86 A HN -0.290 7.870 8.150 0.017 0.000 0.444 87 V N -2.758 117.178 119.914 0.036 0.000 2.626 87 V HA -0.539 3.597 4.120 0.027 0.000 0.252 87 V C 2.175 178.280 176.094 0.018 0.000 1.067 87 V CA 4.581 66.900 62.300 0.032 0.000 1.081 87 V CB -0.568 31.286 31.823 0.051 0.000 0.686 87 V HN -0.032 8.189 8.190 0.052 0.000 0.468 88 E N -0.347 119.860 120.200 0.012 0.000 2.106 88 E HA -0.259 4.094 4.350 0.006 0.000 0.192 88 E C 2.637 179.239 176.600 0.003 0.000 0.984 88 E CA 3.312 59.714 56.400 0.004 0.000 0.806 88 E CB -0.699 28.999 29.700 -0.002 0.000 0.750 88 E HN 0.270 8.419 8.360 0.012 0.218 0.458 89 T N 2.580 117.135 114.554 0.002 0.000 2.904 89 T HA -0.177 4.329 4.350 0.001 -0.156 0.267 89 T C 1.942 176.644 174.700 0.002 0.000 1.059 89 T CA 4.439 66.540 62.100 0.001 0.000 1.137 89 T CB -0.217 68.651 68.868 -0.000 0.000 0.879 89 T HN -0.357 7.792 8.240 0.003 0.093 0.467 90 L N 0.530 121.755 121.223 0.003 0.000 2.478 90 L HA 0.037 4.376 4.340 -0.003 0.000 0.223 90 L C 1.510 178.379 176.870 -0.000 0.000 1.140 90 L CA 1.998 56.838 54.840 0.000 0.000 0.842 90 L CB -0.915 41.146 42.059 0.003 0.000 0.953 90 L HN -0.007 8.108 8.230 0.006 0.118 0.452 91 R N -0.666 119.836 120.500 0.002 0.000 2.206 91 R HA -0.073 4.266 4.340 -0.000 0.000 0.198 91 R C 1.133 177.433 176.300 0.000 0.000 0.986 91 R CA 2.363 58.464 56.100 0.001 0.000 1.029 91 R CB 0.441 30.743 30.300 0.004 0.000 0.966 91 R HN -0.142 7.948 8.270 0.004 0.183 0.487 92 N N -2.043 116.658 118.700 0.001 0.000 2.244 92 N HA -0.202 4.539 4.740 0.002 0.000 0.183 92 N C 0.201 175.713 175.510 0.003 0.000 1.016 92 N CA 1.867 54.918 53.050 0.002 0.000 0.866 92 N CB 0.495 38.984 38.487 0.002 0.000 0.980 92 N HN -0.283 8.014 8.380 0.002 0.084 0.430 93 T N -1.063 113.492 114.554 0.003 0.000 2.907 93 T HA 0.074 4.430 4.350 0.010 0.000 0.298 93 T C 0.179 174.875 174.700 -0.006 0.000 1.017 93 T CA -0.117 61.984 62.100 0.002 0.000 1.118 93 T CB 0.797 69.665 68.868 0.001 0.000 0.948 93 T HN -0.645 7.576 8.240 0.002 0.019 0.531 94 G N 2.061 110.857 108.800 -0.006 0.000 3.107 94 G HA2 -0.162 3.794 3.960 -0.006 0.000 0.155 94 G HA3 -0.162 3.794 3.960 -0.006 0.000 0.155 94 G C 0.497 175.384 174.900 -0.021 0.000 1.875 94 G CA 0.920 46.014 45.100 -0.010 0.000 1.004 94 G HN 0.362 8.652 8.290 -0.000 0.000 0.480 95 Q N -0.517 119.268 119.800 -0.025 0.000 2.089 95 Q HA -0.106 4.219 4.340 -0.024 0.000 0.195 95 Q C -0.313 175.655 176.000 -0.054 0.000 0.963 95 Q CA 2.227 58.012 55.803 -0.030 0.000 0.834 95 Q CB 0.740 29.465 28.738 -0.021 0.000 0.906 95 Q HN 0.107 8.365 8.270 -0.020 0.000 0.452 96 V N -2.588 117.276 119.914 -0.083 0.000 2.409 96 V HA 0.351 4.536 4.120 -0.121 -0.138 0.291 96 V C -1.335 174.614 176.094 -0.242 0.000 1.020 96 V CA -2.294 59.914 62.300 -0.152 0.000 0.848 96 V CB 1.877 33.600 31.823 -0.166 0.000 0.990 96 V HN -0.551 7.598 8.190 -0.068 0.000 0.430 97 V N 9.074 128.852 119.914 -0.227 0.000 2.483 97 V HA 0.350 4.373 4.120 -0.162 0.000 0.295 97 V C -1.692 174.238 176.094 -0.274 0.000 1.035 97 V CA -1.615 60.567 62.300 -0.196 0.000 0.896 97 V CB 2.601 34.376 31.823 -0.079 0.000 0.986 97 V HN 1.024 9.008 8.190 -0.175 0.102 0.447 98 H N 5.876 124.936 119.070 -0.016 0.000 2.488 98 H HA 0.680 5.435 4.556 -0.020 -0.211 0.322 98 H C -0.073 175.226 175.328 -0.047 0.000 1.078 98 H CA -0.707 55.326 56.048 -0.025 0.000 1.260 98 H CB 1.164 30.914 29.762 -0.020 0.000 1.425 98 H HN 0.401 8.683 8.280 0.003 0.000 0.471 99 L N 2.477 123.714 121.223 0.023 0.000 2.362 99 L HA 0.279 4.669 4.340 -0.025 -0.066 0.271 99 L C -1.887 174.907 176.870 -0.127 0.000 1.002 99 L CA -0.764 54.043 54.840 -0.054 0.000 0.818 99 L CB 3.420 45.426 42.059 -0.088 0.000 1.298 99 L HN 1.040 9.280 8.230 0.017 0.000 0.420 100 L N 2.515 123.656 121.223 -0.136 0.000 2.259 100 L HA 0.255 4.482 4.340 -0.187 0.000 0.288 100 L C -2.236 174.470 176.870 -0.273 0.000 1.051 100 L CA -0.604 54.129 54.840 -0.178 0.000 0.824 100 L CB 0.384 42.382 42.059 -0.103 0.000 1.206 100 L HN 0.794 8.823 8.230 -0.103 0.140 0.429 101 L N 6.027 126.955 121.223 -0.491 0.000 2.271 101 L HA 0.748 4.987 4.340 -0.341 -0.103 0.265 101 L C -1.168 175.485 176.870 -0.362 0.000 1.013 101 L CA -1.523 52.986 54.840 -0.550 0.000 0.820 101 L CB 4.511 46.014 42.059 -0.927 0.000 1.352 101 L HN 0.766 8.513 8.230 -0.617 0.113 0.443 102 E N -0.855 119.270 120.200 -0.126 0.000 2.293 102 E HA 0.707 5.389 4.350 0.190 -0.218 0.270 102 E C -0.714 176.048 176.600 0.270 0.000 0.879 102 E CA -2.293 54.167 56.400 0.101 0.000 0.756 102 E CB 4.218 33.934 29.700 0.027 0.000 1.208 102 E HN 0.852 9.015 8.360 -0.145 0.110 0.428 103 K N 3.427 124.023 120.400 0.326 0.000 2.447 103 K HA 0.016 4.739 4.320 0.332 -0.203 0.281 103 K C 0.725 177.427 176.600 0.170 0.000 1.031 103 K CA -0.256 56.175 56.287 0.239 0.000 1.019 103 K CB -0.701 31.857 32.500 0.096 0.000 0.918 103 K HN 0.044 8.551 8.250 0.302 -0.075 0.476 104 G N 2.165 111.076 108.800 0.185 0.000 2.702 104 G HA2 0.440 4.511 3.960 0.185 0.000 0.254 104 G HA3 0.440 4.774 3.960 0.242 -0.228 0.254 104 G C -1.527 173.450 174.900 0.130 0.000 1.380 104 G CA -1.212 44.000 45.100 0.187 0.000 1.042 104 G HN -0.255 8.404 8.290 0.210 -0.242 0.557 105 Q N -2.068 117.807 119.800 0.125 0.000 2.345 105 Q HA 0.493 4.864 4.340 0.053 0.000 0.268 105 Q C -0.257 175.799 176.000 0.092 0.000 1.054 105 Q CA -1.273 54.576 55.803 0.077 0.000 0.835 105 Q CB 3.551 32.319 28.738 0.051 0.000 1.339 105 Q HN -0.348 8.016 8.270 0.156 0.000 0.447 106 V N -0.784 119.161 119.914 0.052 0.000 2.716 106 V HA 0.392 4.610 4.120 0.164 0.000 0.304 106 V C -1.971 174.169 176.094 0.076 0.000 1.053 106 V CA -3.508 58.833 62.300 0.067 0.000 0.984 106 V CB 0.271 32.032 31.823 -0.104 0.000 1.021 106 V HN 0.315 8.515 8.190 0.018 0.000 0.467 107 P HA 0.000 4.466 4.420 0.076 0.000 0.216 107 P CA 0.000 63.154 63.100 0.090 0.000 0.800 107 P CB 0.000 31.761 31.700 0.101 0.000 0.726