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 1i1s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSKVTYIIKA SNDVLNEKTA TILITIAKKD FITAAEVREV HPDLGNAVVN DATA SEQUENCE SNIGVLIKKG LVEKSGDGLI ITGEAQDIIS NAATLYAQEN APELLK 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 S N -1.290 114.466 115.700 0.093 0.000 3.493 2 S HA -0.235 4.483 4.470 0.414 0.000 0.825 2 S C -0.059 174.669 174.600 0.213 0.000 1.181 2 S CA 0.414 58.759 58.200 0.242 0.000 1.045 2 S CB 0.922 64.228 63.200 0.177 0.000 0.630 2 S HN -0.239 8.141 8.310 0.116 0.000 0.345 3 K N 1.758 122.348 120.400 0.316 0.000 2.209 3 K HA -0.290 4.437 4.320 0.677 0.000 0.204 3 K C 1.071 177.779 176.600 0.180 0.000 1.048 3 K CA 2.906 59.405 56.287 0.354 0.000 0.940 3 K CB -0.241 32.314 32.500 0.092 0.000 0.729 3 K HN 0.402 8.822 8.250 0.283 0.000 0.451 4 V N -4.338 115.622 119.914 0.077 0.000 2.392 4 V HA -0.297 3.845 4.120 0.037 0.000 0.249 4 V C 1.424 177.517 176.094 -0.002 0.000 1.059 4 V CA 2.891 65.209 62.300 0.031 0.000 1.051 4 V CB -1.234 30.595 31.823 0.010 0.000 0.658 4 V HN -0.408 7.791 8.190 0.076 0.037 0.455 5 T N 3.024 117.535 114.554 -0.073 0.000 2.759 5 T HA -0.390 3.901 4.350 -0.099 0.000 0.269 5 T C 2.062 176.665 174.700 -0.161 0.000 1.042 5 T CA 4.968 66.972 62.100 -0.161 0.000 1.140 5 T CB -0.574 68.114 68.868 -0.299 0.000 0.864 5 T HN -0.403 7.794 8.240 -0.071 0.000 0.455 6 Y N 0.491 120.818 120.300 0.046 0.000 2.242 6 Y HA -0.310 4.264 4.550 0.039 0.000 0.291 6 Y C 2.081 177.997 175.900 0.027 0.000 1.137 6 Y CA 2.981 61.109 58.100 0.047 0.000 1.181 6 Y CB -0.885 37.625 38.460 0.082 0.000 0.989 6 Y HN -0.551 7.550 8.280 -0.127 0.103 0.527 7 I N 0.512 121.173 120.570 0.153 0.000 2.163 7 I HA -0.482 3.738 4.170 0.083 0.000 0.243 7 I C 2.359 178.508 176.117 0.054 0.000 1.085 7 I CA 3.031 64.379 61.300 0.080 0.000 1.347 7 I CB -1.203 36.824 38.000 0.044 0.000 1.044 7 I HN 0.286 8.361 8.210 0.134 0.216 0.408 8 I N -0.228 120.363 120.570 0.034 0.000 2.208 8 I HA -0.683 3.496 4.170 0.015 0.000 0.245 8 I C 1.846 177.982 176.117 0.031 0.000 1.097 8 I CA 4.809 66.120 61.300 0.018 0.000 1.363 8 I CB -0.655 37.341 38.000 -0.006 0.000 1.051 8 I HN 0.557 8.676 8.210 0.026 0.106 0.413 9 K N -0.383 120.049 120.400 0.053 0.000 2.009 9 K HA -0.397 3.953 4.320 0.050 0.000 0.210 9 K C 2.210 178.853 176.600 0.072 0.000 1.049 9 K CA 3.452 59.784 56.287 0.075 0.000 0.929 9 K CB -0.279 32.309 32.500 0.148 0.000 0.714 9 K HN -0.312 7.885 8.250 0.058 0.088 0.440 10 A N -1.783 121.088 122.820 0.085 0.000 1.873 10 A HA -0.145 4.211 4.320 0.060 0.000 0.215 10 A C 2.143 179.750 177.584 0.038 0.000 1.186 10 A CA 2.594 54.668 52.037 0.062 0.000 0.616 10 A CB -0.605 18.433 19.000 0.063 0.000 0.823 10 A HN 0.109 8.120 8.150 0.101 0.200 0.442 11 S N 0.779 116.500 115.700 0.034 0.000 2.365 11 S HA -0.279 4.202 4.470 0.019 0.000 0.225 11 S C 0.486 175.098 174.600 0.019 0.000 1.039 11 S CA 2.374 60.587 58.200 0.022 0.000 1.033 11 S CB 0.754 63.965 63.200 0.018 0.000 0.887 11 S HN -0.170 8.058 8.310 0.040 0.106 0.447 12 N N 0.661 119.374 118.700 0.022 0.000 4.278 12 N HA -0.279 4.573 4.740 0.022 -0.099 0.275 12 N C -1.959 173.559 175.510 0.013 0.000 0.954 12 N CA 0.522 53.583 53.050 0.019 0.000 0.676 12 N CB -1.039 37.457 38.487 0.015 0.000 1.455 12 N HN -0.522 7.862 8.380 0.027 0.013 0.635 13 D N -4.818 115.590 120.400 0.013 0.000 2.686 13 D HA -0.351 4.292 4.640 0.005 0.000 0.235 13 D C -0.900 175.402 176.300 0.005 0.000 1.160 13 D CA 1.481 55.485 54.000 0.007 0.000 0.645 13 D CB -1.612 39.191 40.800 0.005 0.000 1.039 13 D HN 0.362 8.742 8.370 0.017 0.000 0.423 14 V N -3.880 116.037 119.914 0.006 0.000 2.391 14 V HA -0.164 3.957 4.120 0.002 0.000 0.237 14 V C 0.380 176.474 176.094 0.001 0.000 1.046 14 V CA 1.487 63.789 62.300 0.003 0.000 1.053 14 V CB 0.652 32.478 31.823 0.005 0.000 0.704 14 V HN -0.587 7.582 8.190 0.009 0.026 0.475 15 L N -2.757 118.467 121.223 0.002 0.000 2.473 15 L HA -0.063 4.275 4.340 -0.002 0.000 0.265 15 L C 0.158 177.025 176.870 -0.006 0.000 1.243 15 L CA 0.241 55.081 54.840 -0.001 0.000 0.822 15 L CB -0.367 41.692 42.059 0.001 0.000 1.101 15 L HN -0.379 7.854 8.230 0.005 0.000 0.507 16 N N -0.062 118.632 118.700 -0.010 0.000 2.620 16 N HA 0.028 4.759 4.740 -0.015 0.000 0.307 16 N C 1.369 176.870 175.510 -0.016 0.000 1.316 16 N CA -0.154 52.887 53.050 -0.015 0.000 0.931 16 N CB 1.125 39.602 38.487 -0.017 0.000 1.116 16 N HN 0.111 8.485 8.380 -0.010 0.000 0.573 17 E N -0.151 120.037 120.200 -0.021 0.000 2.049 17 E HA -0.533 3.806 4.350 -0.018 0.000 0.198 17 E C 1.901 178.491 176.600 -0.017 0.000 1.007 17 E CA 4.720 61.109 56.400 -0.019 0.000 0.809 17 E CB -0.146 29.541 29.700 -0.022 0.000 0.749 17 E HN 0.558 8.904 8.360 -0.023 0.000 0.450 18 K N -3.037 117.349 120.400 -0.022 0.000 2.026 18 K HA -0.285 4.015 4.320 -0.032 0.000 0.208 18 K C 2.016 178.603 176.600 -0.022 0.000 1.048 18 K CA 3.671 59.941 56.287 -0.029 0.000 0.929 18 K CB -0.801 31.676 32.500 -0.038 0.000 0.713 18 K HN 0.388 8.606 8.250 -0.023 0.019 0.439 19 T N -2.766 111.778 114.554 -0.016 0.000 2.904 19 T HA -0.229 4.114 4.350 -0.011 0.000 0.267 19 T C 1.354 176.051 174.700 -0.005 0.000 1.059 19 T CA 3.336 65.430 62.100 -0.010 0.000 1.137 19 T CB -0.914 67.949 68.868 -0.008 0.000 0.879 19 T HN 0.086 8.315 8.240 -0.017 0.000 0.467 20 A N 2.141 124.958 122.820 -0.004 0.000 1.877 20 A HA -0.246 4.076 4.320 0.003 0.000 0.216 20 A C 2.241 179.825 177.584 0.001 0.000 1.186 20 A CA 3.281 55.319 52.037 0.001 0.000 0.620 20 A CB -1.134 17.868 19.000 0.004 0.000 0.822 20 A HN -0.456 7.625 8.150 -0.007 0.064 0.443 21 T N -0.095 114.459 114.554 0.000 0.000 2.821 21 T HA -0.263 4.089 4.350 0.004 0.000 0.267 21 T C 2.018 176.721 174.700 0.005 0.000 1.046 21 T CA 4.034 66.136 62.100 0.004 0.000 1.139 21 T CB -0.055 68.816 68.868 0.006 0.000 0.871 21 T HN 0.015 8.253 8.240 -0.004 0.000 0.454 22 I N 1.710 122.281 120.570 0.002 0.000 2.163 22 I HA -0.315 3.865 4.170 0.016 0.000 0.240 22 I C 2.041 178.164 176.117 0.009 0.000 1.081 22 I CA 3.796 65.101 61.300 0.007 0.000 1.353 22 I CB -0.735 37.265 38.000 0.000 0.000 1.054 22 I HN -0.150 8.058 8.210 -0.004 0.000 0.407 23 L N 0.611 121.837 121.223 0.005 0.000 2.081 23 L HA -0.338 4.006 4.340 0.008 0.000 0.212 23 L C 1.949 178.819 176.870 0.000 0.000 1.080 23 L CA 3.451 58.294 54.840 0.004 0.000 0.754 23 L CB -0.562 41.499 42.059 0.003 0.000 0.893 23 L HN 0.246 8.373 8.230 0.002 0.105 0.433 24 I N -2.192 118.376 120.570 -0.003 0.000 2.179 24 I HA -0.515 3.643 4.170 -0.020 0.000 0.242 24 I C 1.822 177.934 176.117 -0.008 0.000 1.088 24 I CA 3.818 65.111 61.300 -0.013 0.000 1.357 24 I CB -1.283 36.706 38.000 -0.018 0.000 1.051 24 I HN -0.029 8.086 8.210 -0.001 0.094 0.409 25 T N 2.792 117.348 114.554 0.004 0.000 2.708 25 T HA -0.380 3.974 4.350 0.007 0.000 0.266 25 T C 2.152 176.860 174.700 0.014 0.000 1.037 25 T CA 4.841 66.948 62.100 0.012 0.000 1.146 25 T CB -0.157 68.727 68.868 0.026 0.000 0.865 25 T HN 0.021 8.063 8.240 0.007 0.203 0.435 26 I N 1.226 121.807 120.570 0.018 0.000 2.142 26 I HA -0.402 3.788 4.170 0.033 0.000 0.240 26 I C 2.016 178.138 176.117 0.010 0.000 1.078 26 I CA 3.779 65.093 61.300 0.023 0.000 1.343 26 I CB -0.297 37.720 38.000 0.028 0.000 1.046 26 I HN -0.129 8.092 8.210 0.018 0.000 0.405 27 A N -0.946 121.874 122.820 -0.000 0.000 1.892 27 A HA -0.316 3.999 4.320 -0.009 0.000 0.218 27 A C 1.260 178.829 177.584 -0.024 0.000 1.188 27 A CA 2.629 54.658 52.037 -0.012 0.000 0.631 27 A CB -0.686 18.304 19.000 -0.017 0.000 0.822 27 A HN -0.084 7.908 8.150 0.003 0.160 0.447 28 K N -2.227 118.158 120.400 -0.025 0.000 2.001 28 K HA -0.239 4.058 4.320 -0.039 0.000 0.214 28 K C 0.377 176.958 176.600 -0.032 0.000 1.050 28 K CA 2.099 58.368 56.287 -0.031 0.000 0.934 28 K CB 0.413 32.897 32.500 -0.027 0.000 0.718 28 K HN -0.094 8.037 8.250 -0.020 0.107 0.443 29 K N -1.385 119.004 120.400 -0.017 0.000 2.248 29 K HA 0.030 4.334 4.320 -0.027 0.000 0.281 29 K C -1.171 175.417 176.600 -0.020 0.000 1.054 29 K CA -0.551 55.728 56.287 -0.014 0.000 0.903 29 K CB 0.610 33.117 32.500 0.011 0.000 1.077 29 K HN -0.921 7.242 8.250 -0.007 0.083 0.474 30 D N 8.901 129.253 120.400 -0.080 0.000 2.380 30 D HA 0.104 4.662 4.640 -0.135 0.000 0.230 30 D C -0.829 175.360 176.300 -0.186 0.000 1.154 30 D CA 0.693 54.574 54.000 -0.198 0.000 0.859 30 D CB 0.137 40.738 40.800 -0.331 0.000 1.045 30 D HN 0.412 8.731 8.370 -0.085 0.000 0.495 31 F N -1.721 118.228 119.950 -0.001 0.000 2.905 31 F HA -0.411 4.116 4.527 0.000 0.000 0.311 31 F C -0.537 175.263 175.800 0.000 0.000 1.005 31 F CA 0.274 58.274 58.000 -0.000 0.000 1.029 31 F CB -2.968 36.032 39.000 -0.000 0.000 1.151 31 F HN 0.176 8.588 8.300 0.188 0.000 0.805 32 I N -0.672 119.995 120.570 0.162 0.000 2.917 32 I HA -0.197 4.165 4.170 0.084 -0.141 0.177 32 I C 0.359 176.535 176.117 0.098 0.000 1.407 32 I CA 1.938 63.300 61.300 0.103 0.000 0.732 32 I CB 1.259 39.301 38.000 0.071 0.000 1.786 32 I HN -0.480 7.711 8.210 0.124 0.094 1.065 33 T N -3.667 110.924 114.554 0.061 0.000 2.696 33 T HA 0.062 4.522 4.350 0.052 -0.078 0.291 33 T C 0.100 174.824 174.700 0.040 0.000 1.095 33 T CA -1.454 60.672 62.100 0.044 0.000 1.026 33 T CB 2.274 71.156 68.868 0.023 0.000 1.390 33 T HN -0.378 7.893 8.240 0.052 0.000 0.513 34 A N -0.721 122.117 122.820 0.030 0.000 1.908 34 A HA -0.308 4.033 4.320 0.036 0.000 0.218 34 A C 1.452 179.057 177.584 0.035 0.000 1.181 34 A CA 3.583 55.639 52.037 0.031 0.000 0.627 34 A CB -0.617 18.397 19.000 0.023 0.000 0.818 34 A HN 0.512 8.677 8.150 0.024 0.000 0.445 35 A N -1.645 121.190 122.820 0.025 0.000 1.883 35 A HA -0.345 3.989 4.320 0.023 0.000 0.217 35 A C 2.307 179.905 177.584 0.023 0.000 1.186 35 A CA 3.036 55.086 52.037 0.021 0.000 0.624 35 A CB -0.886 18.120 19.000 0.011 0.000 0.822 35 A HN -0.025 8.124 8.150 0.020 0.013 0.444 36 E N -1.505 118.711 120.200 0.026 0.000 2.077 36 E HA -0.319 4.039 4.350 0.013 0.000 0.193 36 E C 2.342 178.964 176.600 0.035 0.000 0.989 36 E CA 2.881 59.296 56.400 0.025 0.000 0.800 36 E CB 0.007 29.725 29.700 0.030 0.000 0.746 36 E HN -0.718 7.659 8.360 0.028 0.000 0.452 37 V N -0.723 119.221 119.914 0.051 0.000 2.332 37 V HA -0.446 3.716 4.120 0.070 0.000 0.248 37 V C 2.396 178.571 176.094 0.134 0.000 1.055 37 V CA 3.754 66.099 62.300 0.075 0.000 1.038 37 V CB -0.994 30.866 31.823 0.063 0.000 0.651 37 V HN -0.371 7.847 8.190 0.046 0.000 0.450 38 R N -2.154 118.418 120.500 0.120 0.000 2.096 38 R HA -0.267 4.292 4.340 0.365 0.000 0.240 38 R C 2.235 178.522 176.300 -0.022 0.000 1.139 38 R CA 3.176 59.370 56.100 0.156 0.000 0.952 38 R CB -0.397 29.952 30.300 0.081 0.000 0.854 38 R HN 0.051 8.369 8.270 0.079 0.000 0.436 39 E N -2.433 117.748 120.200 -0.032 0.000 2.072 39 E HA -0.191 4.085 4.350 -0.124 0.000 0.190 39 E C 1.581 178.112 176.600 -0.116 0.000 0.982 39 E CA 2.052 58.400 56.400 -0.086 0.000 0.803 39 E CB -0.064 29.614 29.700 -0.036 0.000 0.755 39 E HN -0.759 7.406 8.360 0.012 0.201 0.453 40 V N -0.024 119.862 119.914 -0.046 0.000 2.233 40 V HA -0.367 3.737 4.120 -0.027 0.000 0.247 40 V C -0.417 175.648 176.094 -0.048 0.000 1.050 40 V CA 2.307 64.595 62.300 -0.020 0.000 1.010 40 V CB 0.244 32.086 31.823 0.031 0.000 0.637 40 V HN 0.075 8.262 8.190 -0.005 0.000 0.444 41 H N -2.017 117.057 119.070 0.007 0.000 3.107 41 H HA 0.003 4.563 4.556 0.007 0.000 0.301 41 H C -0.844 174.487 175.328 0.006 0.000 0.981 41 H CA -2.113 53.939 56.048 0.007 0.000 1.443 41 H CB -0.705 29.061 29.762 0.006 0.000 1.479 41 H HN -0.525 7.771 8.280 0.028 0.000 0.564 42 P HA -0.093 4.380 4.420 0.088 0.000 0.212 42 P C -0.939 176.488 177.300 0.211 0.000 1.180 42 P CA 1.402 64.580 63.100 0.129 0.000 0.906 42 P CB 0.644 32.386 31.700 0.071 0.000 0.782 43 D N -2.932 117.554 120.400 0.143 0.000 2.952 43 D HA 0.262 4.937 4.640 0.058 0.000 0.373 43 D C -0.390 175.905 176.300 -0.008 0.000 1.360 43 D CA -0.515 53.520 54.000 0.059 0.000 0.788 43 D CB 0.190 41.013 40.800 0.038 0.000 1.192 43 D HN -0.007 8.444 8.370 0.135 0.000 0.462 44 L N -1.446 119.724 121.223 -0.089 0.000 2.296 44 L HA 0.192 4.464 4.340 -0.113 0.000 0.193 44 L C -0.442 176.225 176.870 -0.338 0.000 1.123 44 L CA -0.049 54.661 54.840 -0.216 0.000 0.805 44 L CB 1.367 43.286 42.059 -0.233 0.000 1.004 44 L HN -0.573 7.659 8.230 0.003 0.000 0.478 45 G N -4.484 103.851 108.800 -0.775 0.000 3.393 45 G HA2 -0.199 3.567 3.960 -0.323 0.000 0.676 45 G HA3 -0.199 3.614 3.960 -0.244 0.000 0.676 45 G C 0.204 174.863 174.900 -0.401 0.000 1.224 45 G CA -0.709 44.111 45.100 -0.467 0.000 1.109 45 G HN -0.920 6.362 8.290 -1.681 0.000 0.519 46 N N 4.882 123.480 118.700 -0.170 0.000 2.061 46 N HA -0.427 4.386 4.740 0.123 0.000 0.193 46 N C 1.399 176.905 175.510 -0.008 0.000 1.030 46 N CA 2.743 55.828 53.050 0.058 0.000 0.856 46 N CB -0.347 38.256 38.487 0.193 0.000 1.023 46 N HN 0.302 8.680 8.380 -0.003 0.000 0.424 47 A N -0.595 122.214 122.820 -0.019 0.000 1.877 47 A HA -0.165 4.153 4.320 -0.002 0.000 0.216 47 A C 2.370 179.933 177.584 -0.035 0.000 1.186 47 A CA 2.666 54.693 52.037 -0.017 0.000 0.620 47 A CB -1.044 17.948 19.000 -0.013 0.000 0.822 47 A HN 0.307 8.447 8.150 -0.015 0.000 0.443 48 V N -3.363 116.511 119.914 -0.065 0.000 2.407 48 V HA -0.444 3.650 4.120 -0.043 0.000 0.248 48 V C 1.682 177.737 176.094 -0.064 0.000 1.055 48 V CA 3.243 65.504 62.300 -0.065 0.000 1.049 48 V CB -0.374 31.402 31.823 -0.078 0.000 0.662 48 V HN -0.485 7.570 8.190 -0.087 0.083 0.455 49 V N 1.384 121.242 119.914 -0.093 0.000 2.332 49 V HA -0.531 3.550 4.120 -0.065 0.000 0.248 49 V C 2.124 178.211 176.094 -0.012 0.000 1.055 49 V CA 4.726 66.989 62.300 -0.062 0.000 1.038 49 V CB -1.043 30.743 31.823 -0.063 0.000 0.651 49 V HN 0.661 8.559 8.190 -0.136 0.211 0.450 50 N N -0.799 117.899 118.700 -0.003 0.000 2.061 50 N HA -0.345 4.402 4.740 0.013 0.000 0.193 50 N C 2.396 177.905 175.510 -0.002 0.000 1.030 50 N CA 3.162 56.215 53.050 0.005 0.000 0.856 50 N CB -0.489 38.002 38.487 0.007 0.000 1.023 50 N HN -0.410 7.966 8.380 -0.006 0.000 0.424 51 S N -0.254 115.440 115.700 -0.010 0.000 2.368 51 S HA -0.242 4.224 4.470 -0.006 0.000 0.225 51 S C 2.167 176.761 174.600 -0.009 0.000 1.030 51 S CA 3.298 61.492 58.200 -0.010 0.000 0.999 51 S CB -0.336 62.855 63.200 -0.015 0.000 0.844 51 S HN -0.489 7.728 8.310 -0.016 0.083 0.459 52 N N 1.313 120.005 118.700 -0.013 0.000 2.188 52 N HA -0.214 4.520 4.740 -0.011 0.000 0.184 52 N C 2.494 178.003 175.510 -0.002 0.000 1.018 52 N CA 3.025 56.069 53.050 -0.011 0.000 0.858 52 N CB -0.264 38.212 38.487 -0.018 0.000 0.989 52 N HN 0.150 8.336 8.380 -0.020 0.182 0.426 53 I N 0.213 120.785 120.570 0.002 0.000 2.202 53 I HA -0.419 3.757 4.170 0.010 0.000 0.242 53 I C 1.715 177.837 176.117 0.008 0.000 1.091 53 I CA 4.447 65.752 61.300 0.009 0.000 1.368 53 I CB -0.454 37.555 38.000 0.015 0.000 1.058 53 I HN -0.368 7.843 8.210 0.001 0.000 0.410 54 G N -0.497 108.306 108.800 0.006 0.000 2.440 54 G HA2 -0.331 3.633 3.960 0.006 0.000 0.218 54 G HA3 -0.331 3.631 3.960 0.003 0.000 0.218 54 G C 1.240 176.142 174.900 0.003 0.000 1.154 54 G CA 2.236 47.339 45.100 0.005 0.000 0.767 54 G HN -0.366 7.927 8.290 0.005 0.000 0.552 55 V N 2.652 122.566 119.914 0.001 0.000 2.427 55 V HA -0.273 3.848 4.120 0.001 0.000 0.248 55 V C 1.757 177.852 176.094 0.002 0.000 1.051 55 V CA 2.949 65.249 62.300 0.000 0.000 1.048 55 V CB -0.207 31.614 31.823 -0.002 0.000 0.666 55 V HN 0.196 8.267 8.190 -0.000 0.119 0.456 56 L N -0.301 120.924 121.223 0.003 0.000 2.013 56 L HA -0.355 3.988 4.340 0.005 0.000 0.212 56 L C 2.925 179.799 176.870 0.007 0.000 1.073 56 L CA 3.300 58.143 54.840 0.006 0.000 0.753 56 L CB -1.074 40.990 42.059 0.007 0.000 0.890 56 L HN -0.518 7.714 8.230 0.003 0.000 0.432 57 I N -1.423 119.152 120.570 0.008 0.000 2.226 57 I HA -0.396 3.984 4.170 0.012 -0.203 0.245 57 I C 3.006 179.127 176.117 0.007 0.000 1.100 57 I CA 3.311 64.616 61.300 0.009 0.000 1.374 57 I CB -0.568 37.438 38.000 0.010 0.000 1.057 57 I HN 0.328 8.366 8.210 0.008 0.177 0.413 58 K N 0.486 120.889 120.400 0.005 0.000 2.288 58 K HA -0.178 4.145 4.320 0.004 0.000 0.201 58 K C 1.039 177.642 176.600 0.004 0.000 1.048 58 K CA 2.300 58.589 56.287 0.004 0.000 0.956 58 K CB -0.574 31.928 32.500 0.003 0.000 0.746 58 K HN 0.313 8.357 8.250 0.005 0.209 0.461 59 K N -2.287 118.116 120.400 0.004 0.000 2.007 59 K HA -0.120 4.202 4.320 0.004 0.000 0.206 59 K C 0.427 177.030 176.600 0.006 0.000 1.047 59 K CA 0.513 56.803 56.287 0.004 0.000 0.937 59 K CB 0.407 32.909 32.500 0.004 0.000 0.718 59 K HN -0.606 7.630 8.250 0.004 0.016 0.438 60 G N 0.554 109.358 108.800 0.007 0.000 3.038 60 G HA2 -0.269 3.697 3.960 0.010 0.000 0.241 60 G HA3 -0.269 3.696 3.960 0.008 0.000 0.241 60 G C -1.421 173.483 174.900 0.007 0.000 0.968 60 G CA 0.129 45.234 45.100 0.008 0.000 0.949 60 G HN -0.565 7.582 8.290 0.007 0.147 0.394 61 L N -0.668 120.559 121.223 0.008 0.000 2.666 61 L HA 0.407 4.753 4.340 0.010 0.000 0.258 61 L C -2.098 174.778 176.870 0.011 0.000 0.991 61 L CA -0.820 54.025 54.840 0.009 0.000 0.916 61 L CB 1.735 43.798 42.059 0.007 0.000 1.199 61 L HN -0.120 8.010 8.230 0.007 0.104 0.439 62 V N 2.168 122.091 119.914 0.014 0.000 3.087 62 V HA 0.304 4.436 4.120 0.019 0.000 0.306 62 V C -1.863 174.245 176.094 0.024 0.000 1.187 62 V CA -2.541 59.771 62.300 0.020 0.000 0.999 62 V CB 4.172 36.009 31.823 0.024 0.000 1.049 62 V HN -0.782 7.331 8.190 0.014 0.085 0.431 63 E N 5.608 125.828 120.200 0.033 0.000 2.156 63 E HA 0.274 4.641 4.350 0.028 0.000 0.279 63 E C -1.588 175.044 176.600 0.053 0.000 0.965 63 E CA -1.423 54.999 56.400 0.037 0.000 0.789 63 E CB 2.615 32.338 29.700 0.038 0.000 1.098 63 E HN 0.347 8.623 8.360 0.036 0.105 0.397 64 K N 6.997 127.421 120.400 0.039 0.000 2.316 64 K HA -0.059 4.293 4.320 0.054 0.000 0.289 64 K C -1.122 175.497 176.600 0.033 0.000 1.070 64 K CA 0.111 56.420 56.287 0.037 0.000 0.928 64 K CB 0.185 32.694 32.500 0.016 0.000 1.039 64 K HN 0.420 8.687 8.250 0.028 0.000 0.480 65 S N 6.561 122.294 115.700 0.055 0.000 2.520 65 S HA 0.091 4.568 4.470 0.011 0.000 0.324 65 S C -0.415 174.074 174.600 -0.185 0.000 1.069 65 S CA -1.272 56.941 58.200 0.021 0.000 1.121 65 S CB 1.234 64.582 63.200 0.247 0.000 0.971 65 S HN 0.505 8.871 8.310 0.093 0.000 0.463 66 G N 5.276 113.973 108.800 -0.171 0.000 2.922 66 G HA2 0.183 4.069 3.960 -0.124 0.000 0.335 66 G HA3 0.183 4.087 3.960 -0.094 0.000 0.335 66 G C -1.159 173.621 174.900 -0.199 0.000 1.016 66 G CA -0.073 44.939 45.100 -0.147 0.000 1.306 66 G HN 0.382 8.590 8.290 -0.136 0.000 0.465 67 D N 3.120 123.353 120.400 -0.278 0.000 3.118 67 D HA 0.184 4.750 4.640 -0.123 0.000 0.286 67 D C -1.351 174.838 176.300 -0.185 0.000 1.255 67 D CA 0.199 54.093 54.000 -0.175 0.000 0.748 67 D CB 0.745 41.474 40.800 -0.118 0.000 1.332 67 D HN -0.259 7.850 8.370 -0.436 0.000 0.575 68 G N -1.265 107.414 108.800 -0.201 0.000 2.682 68 G HA2 0.266 4.225 3.960 0.011 0.000 0.290 68 G HA3 0.266 4.445 3.960 0.111 -0.152 0.290 68 G C -2.820 172.140 174.900 0.099 0.000 1.425 68 G CA -0.205 44.903 45.100 0.013 0.000 0.807 68 G HN 0.271 8.237 8.290 -0.362 0.107 0.482 69 L N -0.643 120.654 121.223 0.124 0.000 2.309 69 L HA 0.159 4.556 4.340 0.095 0.000 0.282 69 L C -0.714 176.237 176.870 0.136 0.000 1.036 69 L CA -0.401 54.502 54.840 0.107 0.000 0.806 69 L CB 1.078 43.175 42.059 0.063 0.000 1.220 69 L HN 0.136 8.436 8.230 0.118 0.000 0.429 70 I N -5.541 115.099 120.570 0.117 0.000 2.841 70 I HA 0.479 4.683 4.170 0.058 0.000 0.298 70 I C -1.830 174.316 176.117 0.050 0.000 1.304 70 I CA -1.650 59.700 61.300 0.083 0.000 1.019 70 I CB 3.739 41.799 38.000 0.101 0.000 1.282 70 I HN 0.692 8.849 8.210 0.099 0.112 0.432 71 I N -3.038 117.545 120.570 0.021 0.000 2.677 71 I HA 0.198 4.380 4.170 0.021 0.000 0.305 71 I C -0.639 175.484 176.117 0.010 0.000 0.988 71 I CA -0.972 60.337 61.300 0.014 0.000 1.260 71 I CB 1.492 39.494 38.000 0.004 0.000 1.410 71 I HN 0.003 8.218 8.210 0.008 0.000 0.523 72 T N -3.720 110.840 114.554 0.010 0.000 2.732 72 T HA 0.028 4.384 4.350 0.011 0.000 0.287 72 T C 1.613 176.314 174.700 0.001 0.000 0.993 72 T CA -0.670 61.434 62.100 0.008 0.000 0.966 72 T CB 2.133 71.006 68.868 0.009 0.000 1.047 72 T HN -0.276 7.971 8.240 0.011 0.000 0.527 73 G N -0.542 108.259 108.800 0.001 0.000 2.469 73 G HA2 -0.335 3.780 3.960 -0.005 0.000 0.220 73 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.220 73 G C 0.791 175.690 174.900 -0.001 0.000 1.136 73 G CA 2.447 47.546 45.100 -0.002 0.000 0.759 73 G HN 0.736 9.028 8.290 0.003 0.000 0.562 74 E N 2.086 122.287 120.200 0.002 0.000 2.058 74 E HA -0.412 3.939 4.350 0.002 0.000 0.194 74 E C 2.386 178.987 176.600 0.002 0.000 0.997 74 E CA 3.151 59.552 56.400 0.002 0.000 0.801 74 E CB -0.553 29.149 29.700 0.004 0.000 0.746 74 E HN -0.295 8.051 8.360 0.003 0.016 0.450 75 A N -0.844 121.977 122.820 0.001 0.000 1.883 75 A HA -0.442 3.879 4.320 0.001 0.000 0.217 75 A C 1.932 179.513 177.584 -0.005 0.000 1.186 75 A CA 3.433 55.469 52.037 -0.001 0.000 0.624 75 A CB -0.708 18.291 19.000 -0.001 0.000 0.822 75 A HN -0.527 7.624 8.150 0.003 0.000 0.444 76 Q N -1.889 117.906 119.800 -0.008 0.000 2.152 76 Q HA -0.431 3.899 4.340 -0.017 0.000 0.206 76 Q C 2.671 178.664 176.000 -0.012 0.000 0.985 76 Q CA 3.438 59.233 55.803 -0.013 0.000 0.863 76 Q CB -0.314 28.416 28.738 -0.014 0.000 0.904 76 Q HN -0.281 7.922 8.270 -0.006 0.063 0.422 77 D N -0.666 119.730 120.400 -0.007 0.000 2.117 77 D HA -0.221 4.415 4.640 -0.007 0.000 0.198 77 D C 2.203 178.502 176.300 -0.002 0.000 0.982 77 D CA 3.514 57.511 54.000 -0.004 0.000 0.828 77 D CB -0.148 40.652 40.800 -0.001 0.000 0.967 77 D HN -0.326 8.006 8.370 -0.004 0.035 0.464 78 I N -0.907 119.663 120.570 0.001 0.000 2.179 78 I HA -0.408 3.769 4.170 0.011 0.000 0.242 78 I C 1.719 177.838 176.117 0.003 0.000 1.088 78 I CA 1.949 63.252 61.300 0.006 0.000 1.357 78 I CB -0.981 37.024 38.000 0.008 0.000 1.051 78 I HN -0.823 7.299 8.210 0.000 0.089 0.409 79 I N -0.095 120.469 120.570 -0.009 0.000 2.202 79 I HA -0.442 3.716 4.170 -0.019 0.000 0.242 79 I C 2.497 178.594 176.117 -0.033 0.000 1.091 79 I CA 2.219 63.505 61.300 -0.023 0.000 1.368 79 I CB -1.985 35.997 38.000 -0.031 0.000 1.058 79 I HN 0.737 8.833 8.210 -0.009 0.108 0.410 80 S N 1.036 116.720 115.700 -0.027 0.000 2.359 80 S HA -0.380 4.068 4.470 -0.038 0.000 0.224 80 S C 2.546 177.134 174.600 -0.020 0.000 1.035 80 S CA 3.899 62.082 58.200 -0.027 0.000 1.018 80 S CB -0.957 62.231 63.200 -0.020 0.000 0.876 80 S HN -0.164 8.133 8.310 -0.021 0.000 0.448 81 N N 1.971 120.665 118.700 -0.010 0.000 2.084 81 N HA -0.289 4.446 4.740 -0.008 0.000 0.190 81 N C 2.031 177.541 175.510 -0.001 0.000 1.030 81 N CA 3.826 56.873 53.050 -0.003 0.000 0.849 81 N CB 0.004 38.495 38.487 0.006 0.000 1.012 81 N HN -0.028 8.244 8.380 -0.007 0.104 0.423 82 A N -0.225 122.604 122.820 0.015 0.000 1.873 82 A HA -0.207 4.159 4.320 0.077 0.000 0.215 82 A C 1.409 179.005 177.584 0.020 0.000 1.186 82 A CA 3.021 55.090 52.037 0.052 0.000 0.616 82 A CB -0.611 18.436 19.000 0.078 0.000 0.823 82 A HN 0.326 8.372 8.150 0.008 0.108 0.442 83 A N -1.834 120.964 122.820 -0.037 0.000 1.948 83 A HA -0.366 3.841 4.320 -0.187 0.000 0.220 83 A C 2.286 179.883 177.584 0.022 0.000 1.177 83 A CA 3.202 55.176 52.037 -0.105 0.000 0.636 83 A CB -0.849 18.044 19.000 -0.178 0.000 0.815 83 A HN 0.491 8.505 8.150 -0.040 0.111 0.449 84 T N 0.737 115.284 114.554 -0.011 0.000 2.788 84 T HA -0.419 3.942 4.350 0.018 0.000 0.268 84 T C 1.827 176.472 174.700 -0.092 0.000 1.044 84 T CA 4.396 66.486 62.100 -0.017 0.000 1.139 84 T CB -0.287 68.566 68.868 -0.026 0.000 0.867 84 T HN -0.433 7.790 8.240 -0.024 0.002 0.454 85 L N 0.317 121.438 121.223 -0.170 0.000 2.093 85 L HA -0.310 3.833 4.340 -0.328 0.000 0.208 85 L C 1.727 178.000 176.870 -0.994 0.000 1.085 85 L CA 2.597 57.165 54.840 -0.453 0.000 0.755 85 L CB -0.578 41.278 42.059 -0.339 0.000 0.904 85 L HN -0.869 7.186 8.230 -0.100 0.116 0.435 86 Y N 0.380 120.170 120.300 -0.849 0.000 2.114 86 Y HA -0.598 3.604 4.550 -0.581 0.000 0.282 86 Y C 0.988 176.730 175.900 -0.264 0.000 1.165 86 Y CA 3.466 61.298 58.100 -0.447 0.000 1.148 86 Y CB -0.504 37.931 38.460 -0.042 0.000 0.972 86 Y HN 0.485 8.520 8.280 -0.230 0.107 0.504 87 A N -2.400 120.446 122.820 0.043 0.000 1.933 87 A HA -0.431 3.845 4.320 -0.074 0.000 0.218 87 A C 1.997 179.499 177.584 -0.137 0.000 1.175 87 A CA 2.984 55.005 52.037 -0.027 0.000 0.628 87 A CB -0.927 18.105 19.000 0.053 0.000 0.814 87 A HN 0.210 8.189 8.150 0.107 0.235 0.444 88 Q N -3.390 116.312 119.800 -0.163 0.000 2.096 88 Q HA -0.330 3.955 4.340 -0.092 0.000 0.204 88 Q C 1.639 177.564 176.000 -0.126 0.000 0.982 88 Q CA 2.746 58.471 55.803 -0.131 0.000 0.850 88 Q CB -0.483 28.181 28.738 -0.124 0.000 0.901 88 Q HN -0.305 7.832 8.270 -0.202 0.011 0.422 89 E N -2.355 117.744 120.200 -0.168 0.000 2.099 89 E HA -0.025 4.300 4.350 -0.041 0.000 0.191 89 E C 1.164 177.700 176.600 -0.106 0.000 0.962 89 E CA 1.356 57.713 56.400 -0.072 0.000 0.826 89 E CB 0.413 30.156 29.700 0.073 0.000 0.788 89 E HN -0.657 7.525 8.360 -0.272 0.015 0.461 90 N N -2.311 116.252 118.700 -0.228 0.000 2.051 90 N HA -0.117 4.506 4.740 -0.196 0.000 0.192 90 N C -0.959 174.404 175.510 -0.244 0.000 1.049 90 N CA 1.463 54.325 53.050 -0.314 0.000 0.845 90 N CB 1.137 39.192 38.487 -0.721 0.000 1.031 90 N HN -0.166 8.043 8.380 -0.285 0.000 0.425 91 A N -2.341 120.313 122.820 -0.278 0.000 1.977 91 A HA -0.221 4.082 4.320 -0.124 -0.057 0.256 91 A C -2.587 174.923 177.584 -0.124 0.000 1.365 91 A CA -0.261 51.684 52.037 -0.153 0.000 0.721 91 A CB -1.240 17.702 19.000 -0.097 0.000 1.192 91 A HN -0.551 7.302 8.150 -0.373 0.073 0.289 92 P HA 0.148 4.548 4.420 -0.033 0.000 0.286 92 P C -1.442 175.862 177.300 0.005 0.000 1.269 92 P CA -1.224 61.862 63.100 -0.022 0.000 0.787 92 P CB 0.918 32.651 31.700 0.056 0.000 0.920 93 E N 3.161 123.363 120.200 0.002 0.000 2.406 93 E HA -0.221 4.278 4.350 -0.024 -0.163 0.258 93 E C -1.521 175.073 176.600 -0.010 0.000 1.043 93 E CA 0.859 57.253 56.400 -0.011 0.000 0.929 93 E CB 0.173 29.869 29.700 -0.006 0.000 0.969 93 E HN 0.037 8.404 8.360 0.011 0.000 0.462 94 L N 6.478 127.689 121.223 -0.020 0.000 1.906 94 L HA 0.045 4.379 4.340 -0.011 0.000 0.169 94 L C -1.044 175.811 176.870 -0.024 0.000 1.261 94 L CA 0.860 55.688 54.840 -0.019 0.000 1.110 94 L CB 1.260 43.303 42.059 -0.025 0.000 2.318 94 L HN 0.392 8.605 8.230 -0.027 0.000 0.489 95 L N -1.672 119.530 121.223 -0.034 0.000 2.775 95 L HA 0.055 4.379 4.340 -0.026 0.000 0.175 95 L C -0.167 176.686 176.870 -0.029 0.000 1.110 95 L CA 0.888 55.709 54.840 -0.032 0.000 0.862 95 L CB 0.964 42.997 42.059 -0.043 0.000 1.381 95 L HN -0.624 7.582 8.230 -0.040 0.000 0.499 96 K N 0.000 120.379 120.400 -0.035 0.000 2.780 96 K HA 0.000 4.306 4.320 -0.023 0.000 0.191 96 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 96 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 96 K HN 0.000 8.223 8.250 -0.046 0.000 0.543