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 1hze_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGIVQGTA KLVSIDEKPN FRTHVVELPD HMLDGLETGA SVAHNGCCLT DATA SEQUENCE VTEINGNHVS FDLMKETLRI TNLGDLKVGD WVNVERAAKF SDEIGGH 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 4.390 4.480 -0.150 0.000 0.227 1 M C 0.000 176.368 176.300 0.114 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 F N 0.112 120.068 119.950 0.010 0.000 2.669 2 F HA 0.555 5.089 4.527 0.011 0.000 0.315 2 F C -1.259 174.544 175.800 0.005 0.000 1.109 2 F CA -0.565 57.440 58.000 0.009 0.000 1.028 2 F CB 1.144 40.149 39.000 0.008 0.000 1.287 2 F HN 0.683 8.687 8.300 -0.495 0.000 0.452 3 T N -1.696 112.992 114.554 0.223 0.000 3.105 3 T HA -0.002 4.384 4.350 0.062 0.000 0.257 3 T C 0.494 175.299 174.700 0.174 0.000 0.949 3 T CA -0.138 62.036 62.100 0.123 0.000 0.959 3 T CB 0.899 69.777 68.868 0.018 0.000 1.205 3 T HN 0.007 8.384 8.240 0.228 0.000 0.496 4 G N 2.262 111.151 108.800 0.149 0.000 2.244 4 G HA2 -0.325 3.680 3.960 0.074 0.000 0.274 4 G HA3 -0.325 3.696 3.960 0.101 0.000 0.274 4 G C -0.510 174.428 174.900 0.063 0.000 1.002 4 G CA 0.518 45.676 45.100 0.096 0.000 0.740 4 G HN 0.036 8.414 8.290 0.147 0.000 0.516 5 I N -0.213 120.389 120.570 0.053 0.000 2.471 5 I HA -0.268 3.922 4.170 0.034 0.000 0.286 5 I C -0.217 175.912 176.117 0.019 0.000 1.079 5 I CA 0.443 61.763 61.300 0.032 0.000 1.398 5 I CB 0.395 38.407 38.000 0.021 0.000 1.403 5 I HN -0.880 7.308 8.210 0.058 0.056 0.530 6 V N 7.130 127.053 119.914 0.015 0.000 2.509 6 V HA -0.034 4.084 4.120 -0.004 0.000 0.284 6 V C 0.185 176.282 176.094 0.004 0.000 1.047 6 V CA -0.381 61.921 62.300 0.003 0.000 0.952 6 V CB 1.017 32.840 31.823 -0.000 0.000 0.988 6 V HN 0.118 8.320 8.190 0.019 0.000 0.469 7 Q N 5.185 124.974 119.800 -0.018 0.000 2.172 7 Q HA -0.114 4.224 4.340 -0.003 0.000 0.200 7 Q C -0.056 175.938 176.000 -0.011 0.000 0.964 7 Q CA 1.446 57.230 55.803 -0.031 0.000 0.855 7 Q CB 0.674 29.361 28.738 -0.085 0.000 0.918 7 Q HN 0.515 8.767 8.270 -0.030 0.000 0.444 8 G N -3.534 105.258 108.800 -0.014 0.000 2.645 8 G HA2 0.334 4.488 3.960 0.322 0.000 0.292 8 G HA3 0.334 4.263 3.960 -0.052 0.000 0.292 8 G C -2.629 172.337 174.900 0.110 0.000 1.415 8 G CA -0.091 45.075 45.100 0.110 0.000 0.785 8 G HN -0.729 7.538 8.290 -0.038 0.000 0.483 9 T N -4.145 110.535 114.554 0.210 0.000 2.907 9 T HA 0.948 5.576 4.350 0.064 -0.239 0.290 9 T C -1.691 173.115 174.700 0.177 0.000 1.066 9 T CA -2.419 59.787 62.100 0.177 0.000 1.012 9 T CB 3.571 72.604 68.868 0.276 0.000 1.184 9 T HN -0.038 8.409 8.240 0.346 0.000 0.522 10 A N -3.406 119.454 122.820 0.068 0.000 2.475 10 A HA 0.534 4.925 4.320 -0.137 -0.154 0.301 10 A C -2.449 174.845 177.584 -0.483 0.000 1.059 10 A CA -2.015 49.929 52.037 -0.155 0.000 0.710 10 A CB 3.609 22.491 19.000 -0.197 0.000 1.288 10 A HN 0.693 8.844 8.150 0.070 0.041 0.408 11 K N 2.907 122.715 120.400 -0.986 0.000 2.263 11 K HA 0.313 3.595 4.320 -1.920 -0.114 0.272 11 K C -0.577 175.677 176.600 -0.576 0.000 1.033 11 K CA -1.527 53.849 56.287 -1.518 0.000 0.884 11 K CB 2.100 33.336 32.500 -2.107 0.000 1.107 11 K HN 0.058 7.809 8.250 -0.739 0.056 0.460 12 L N 8.890 129.896 121.223 -0.361 0.000 2.559 12 L HA -0.168 4.270 4.340 -0.084 -0.149 0.274 12 L C -1.195 175.596 176.870 -0.130 0.000 1.205 12 L CA 1.197 55.945 54.840 -0.153 0.000 0.907 12 L CB 0.106 42.097 42.059 -0.113 0.000 1.153 12 L HN 0.893 8.899 8.230 -0.372 0.000 0.490 13 V N 6.084 125.933 119.914 -0.108 0.000 3.350 13 V HA 0.270 4.354 4.120 -0.060 0.000 0.246 13 V C -1.348 174.676 176.094 -0.116 0.000 1.363 13 V CA -0.712 61.517 62.300 -0.118 0.000 1.162 13 V CB 2.690 34.398 31.823 -0.191 0.000 0.947 13 V HN 0.469 8.602 8.190 -0.095 0.000 0.454 14 S N -0.785 114.848 115.700 -0.112 0.000 2.536 14 S HA 0.257 4.706 4.470 -0.035 0.000 0.271 14 S C -2.144 172.484 174.600 0.047 0.000 1.134 14 S CA -0.728 57.437 58.200 -0.059 0.000 0.897 14 S CB 2.213 65.323 63.200 -0.151 0.000 1.094 14 S HN -0.670 7.574 8.310 -0.110 0.000 0.473 15 I N 3.982 124.581 120.570 0.048 0.000 2.377 15 I HA 0.202 4.381 4.170 0.015 0.000 0.293 15 I C -1.429 174.625 176.117 -0.106 0.000 0.987 15 I CA -0.905 60.381 61.300 -0.024 0.000 1.185 15 I CB 2.002 39.995 38.000 -0.012 0.000 1.341 15 I HN 0.333 8.555 8.210 0.020 0.000 0.455 16 D N 7.407 127.713 120.400 -0.158 0.000 2.349 16 D HA 0.297 4.890 4.640 -0.079 0.000 0.232 16 D C -1.756 174.469 176.300 -0.126 0.000 1.071 16 D CA -0.564 53.371 54.000 -0.108 0.000 0.832 16 D CB 2.241 42.997 40.800 -0.074 0.000 1.086 16 D HN 0.681 8.807 8.370 -0.224 0.109 0.504 17 E N 3.317 123.461 120.200 -0.093 0.000 2.081 17 E HA 0.108 4.397 4.350 -0.102 0.000 0.276 17 E C -1.104 175.470 176.600 -0.044 0.000 0.950 17 E CA -1.032 55.319 56.400 -0.081 0.000 0.776 17 E CB 0.746 30.404 29.700 -0.071 0.000 1.094 17 E HN 0.353 8.668 8.360 -0.074 0.000 0.402 18 K N 7.252 127.637 120.400 -0.025 0.000 2.274 18 K HA 0.468 4.779 4.320 -0.015 0.000 0.262 18 K C -1.224 175.345 176.600 -0.051 0.000 0.961 18 K CA -3.523 52.758 56.287 -0.009 0.000 0.833 18 K CB 0.706 33.239 32.500 0.054 0.000 1.102 18 K HN -0.183 8.054 8.250 -0.021 0.000 0.436 19 P HA -0.201 4.156 4.420 -0.105 0.000 0.220 19 P C -0.455 176.713 177.300 -0.219 0.000 1.144 19 P CA 1.533 64.565 63.100 -0.113 0.000 0.800 19 P CB 0.222 31.872 31.700 -0.083 0.000 0.772 20 N N -3.684 114.871 118.700 -0.242 0.000 2.207 20 N HA -0.126 4.201 4.740 -0.688 0.000 0.182 20 N C -0.771 173.940 175.510 -1.332 0.000 1.020 20 N CA 1.446 54.111 53.050 -0.641 0.000 0.858 20 N CB 0.835 39.233 38.487 -0.148 0.000 0.991 20 N HN 0.140 8.404 8.380 -0.111 0.049 0.427 21 F N -3.821 116.114 119.950 -0.024 0.000 2.678 21 F HA 0.073 4.588 4.527 -0.019 0.000 0.308 21 F C -2.349 173.427 175.800 -0.040 0.000 1.118 21 F CA -0.815 57.170 58.000 -0.025 0.000 0.959 21 F CB 2.937 41.926 39.000 -0.019 0.000 1.305 21 F HN -0.754 7.450 8.300 -0.006 0.093 0.443 22 R N 0.803 121.378 120.500 0.124 0.000 2.404 22 R HA 0.240 4.561 4.340 -0.031 0.000 0.291 22 R C -1.316 174.982 176.300 -0.003 0.000 1.025 22 R CA -0.366 55.739 56.100 0.008 0.000 0.991 22 R CB 2.208 32.498 30.300 -0.016 0.000 1.053 22 R HN 0.219 8.583 8.270 0.156 0.000 0.479 23 T N 6.592 121.086 114.554 -0.099 0.000 2.861 23 T HA 0.845 5.375 4.350 0.010 -0.174 0.287 23 T C -1.389 173.209 174.700 -0.170 0.000 1.003 23 T CA -1.132 60.928 62.100 -0.066 0.000 0.977 23 T CB 2.452 71.294 68.868 -0.042 0.000 0.996 23 T HN 0.758 8.814 8.240 -0.158 0.088 0.448 24 H N 5.902 125.010 119.070 0.065 0.000 2.637 24 H HA 0.346 4.925 4.556 0.038 0.000 0.363 24 H C -1.888 173.515 175.328 0.125 0.000 1.131 24 H CA -1.002 55.091 56.048 0.074 0.000 1.183 24 H CB 4.368 34.176 29.762 0.076 0.000 1.637 24 H HN 0.791 9.174 8.280 0.173 0.000 0.531 25 V N 3.263 123.323 119.914 0.242 0.000 2.495 25 V HA 0.665 5.062 4.120 0.182 -0.168 0.298 25 V C -1.312 174.857 176.094 0.125 0.000 1.031 25 V CA -2.108 60.275 62.300 0.137 0.000 0.871 25 V CB 1.819 33.623 31.823 -0.032 0.000 0.988 25 V HN 0.762 9.102 8.190 0.249 0.000 0.432 26 V N 0.156 120.207 119.914 0.228 0.000 3.166 26 V HA 0.875 5.097 4.120 0.021 -0.088 0.317 26 V C -1.548 174.693 176.094 0.244 0.000 1.136 26 V CA -4.095 58.293 62.300 0.148 0.000 1.035 26 V CB 3.462 35.404 31.823 0.197 0.000 1.110 26 V HN 0.570 8.859 8.190 0.332 0.100 0.450 27 E N 0.212 120.455 120.200 0.072 0.000 2.109 27 E HA 0.183 4.609 4.350 0.127 0.000 0.278 27 E C -1.547 174.992 176.600 -0.102 0.000 0.954 27 E CA -1.536 54.873 56.400 0.015 0.000 0.779 27 E CB 2.009 31.616 29.700 -0.154 0.000 1.093 27 E HN 0.256 8.455 8.360 -0.171 0.058 0.401 28 L N 8.445 129.650 121.223 -0.031 0.000 2.331 28 L HA 0.285 4.655 4.340 0.050 0.000 0.278 28 L C -2.024 174.875 176.870 0.049 0.000 1.106 28 L CA -2.745 52.114 54.840 0.032 0.000 0.824 28 L CB 0.753 42.848 42.059 0.060 0.000 1.142 28 L HN -0.145 8.063 8.230 -0.036 0.000 0.443 29 P HA 0.053 4.550 4.420 0.129 0.000 0.275 29 P C -0.319 177.086 177.300 0.174 0.000 1.270 29 P CA -1.151 62.053 63.100 0.172 0.000 0.791 29 P CB 1.020 32.870 31.700 0.250 0.000 1.089 30 D N -2.239 118.217 120.400 0.093 0.000 2.123 30 D HA -0.302 4.377 4.640 0.065 0.000 0.196 30 D C 1.200 177.610 176.300 0.182 0.000 0.992 30 D CA 3.575 57.624 54.000 0.082 0.000 0.833 30 D CB -0.120 40.686 40.800 0.010 0.000 0.954 30 D HN 0.397 8.782 8.370 0.025 0.000 0.455 31 H N -5.771 113.316 119.070 0.029 0.000 2.539 31 H HA 0.126 4.693 4.556 0.018 0.000 0.269 31 H C 0.010 175.353 175.328 0.025 0.000 0.980 31 H CA 0.359 56.422 56.048 0.023 0.000 1.152 31 H CB -0.929 28.847 29.762 0.023 0.000 1.407 31 H HN -0.132 8.285 8.280 0.228 0.000 0.564 32 M N -2.816 116.918 119.600 0.224 0.000 2.379 32 M HA 0.161 4.588 4.480 -0.088 0.000 0.265 32 M C 0.589 176.925 176.300 0.060 0.000 1.095 32 M CA -1.034 54.276 55.300 0.016 0.000 1.075 32 M CB 1.037 33.651 32.600 0.025 0.000 1.443 32 M HN -0.702 7.670 8.290 0.455 0.191 0.519 33 L N -0.887 120.389 121.223 0.088 0.000 2.141 33 L HA -0.255 4.110 4.340 0.041 0.000 0.209 33 L C 0.108 176.998 176.870 0.035 0.000 1.094 33 L CA 2.094 56.964 54.840 0.050 0.000 0.763 33 L CB 0.212 42.297 42.059 0.044 0.000 0.908 33 L HN -0.399 7.808 8.230 0.138 0.105 0.437 34 D N -2.677 117.747 120.400 0.040 0.000 2.339 34 D HA -0.072 4.579 4.640 0.019 0.000 0.241 34 D C 0.386 176.694 176.300 0.014 0.000 1.183 34 D CA 0.467 54.482 54.000 0.025 0.000 0.859 34 D CB -0.130 40.690 40.800 0.032 0.000 1.067 34 D HN -0.856 7.535 8.370 0.059 0.014 0.484 35 G N 4.682 113.486 108.800 0.007 0.000 2.799 35 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.200 35 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.200 35 G C -0.823 174.076 174.900 -0.001 0.000 1.206 35 G CA -0.277 44.822 45.100 -0.002 0.000 0.827 35 G HN -0.053 8.242 8.290 0.008 0.000 0.511 36 L N 1.769 122.998 121.223 0.009 0.000 2.483 36 L HA -0.141 4.210 4.340 0.019 0.000 0.276 36 L C -1.755 175.122 176.870 0.013 0.000 1.213 36 L CA 0.346 55.199 54.840 0.022 0.000 0.843 36 L CB 0.525 42.616 42.059 0.053 0.000 1.107 36 L HN -0.294 7.943 8.230 0.011 0.000 0.487 37 E N 1.629 121.834 120.200 0.009 0.000 2.446 37 E HA 0.293 4.634 4.350 -0.014 0.000 0.276 37 E C -1.758 174.829 176.600 -0.021 0.000 0.969 37 E CA -1.994 54.401 56.400 -0.009 0.000 0.800 37 E CB 2.203 31.897 29.700 -0.011 0.000 1.341 37 E HN -0.194 8.178 8.360 0.020 0.000 0.460 38 T N -1.366 113.162 114.554 -0.043 0.000 2.900 38 T HA -0.253 4.031 4.350 -0.110 0.000 0.307 38 T C 1.121 175.800 174.700 -0.035 0.000 1.065 38 T CA 1.948 64.008 62.100 -0.068 0.000 1.105 38 T CB 0.100 68.925 68.868 -0.073 0.000 0.979 38 T HN 0.223 8.440 8.240 -0.038 0.000 0.544 39 G N 2.664 111.443 108.800 -0.035 0.000 2.189 39 G HA2 -0.548 3.408 3.960 -0.007 0.000 0.267 39 G HA3 -0.548 3.410 3.960 -0.004 0.000 0.267 39 G C -1.106 173.804 174.900 0.017 0.000 0.975 39 G CA 0.382 45.478 45.100 -0.006 0.000 0.644 39 G HN 0.504 8.641 8.290 -0.062 0.117 0.537 40 A N 0.302 123.138 122.820 0.027 0.000 2.313 40 A HA 0.064 4.391 4.320 0.012 0.000 0.261 40 A C -1.261 176.379 177.584 0.093 0.000 1.090 40 A CA -0.700 51.364 52.037 0.044 0.000 0.807 40 A CB 1.422 20.454 19.000 0.053 0.000 1.055 40 A HN -0.741 7.326 8.150 0.015 0.092 0.492 41 S N -0.316 115.426 115.700 0.069 0.000 2.410 41 S HA 0.536 5.265 4.470 0.104 -0.196 0.304 41 S C -0.671 173.981 174.600 0.088 0.000 1.095 41 S CA -0.815 57.433 58.200 0.080 0.000 1.089 41 S CB 0.092 63.314 63.200 0.037 0.000 0.968 41 S HN -0.146 8.183 8.310 0.032 0.000 0.480 42 V N 6.678 126.662 119.914 0.117 0.000 2.394 42 V HA 0.360 4.686 4.120 0.052 -0.175 0.282 42 V C -1.477 174.609 176.094 -0.014 0.000 1.031 42 V CA -1.257 61.065 62.300 0.036 0.000 0.881 42 V CB 2.733 34.530 31.823 -0.042 0.000 0.982 42 V HN 0.632 8.922 8.190 0.167 0.000 0.451 43 A N 8.009 130.839 122.820 0.017 0.000 2.269 43 A HA 0.448 4.934 4.320 0.009 -0.161 0.302 43 A C -1.234 176.399 177.584 0.081 0.000 1.266 43 A CA -1.909 50.145 52.037 0.028 0.000 0.894 43 A CB 1.277 20.285 19.000 0.012 0.000 1.147 43 A HN 0.599 8.755 8.150 0.010 0.000 0.537 44 H N 6.954 125.927 119.070 -0.161 0.000 2.761 44 H HA 0.175 4.783 4.556 -0.156 -0.146 0.284 44 H C 0.913 176.194 175.328 -0.078 0.000 1.105 44 H CA -1.687 54.273 56.048 -0.148 0.000 1.352 44 H CB -0.778 28.873 29.762 -0.185 0.000 1.423 44 H HN 0.283 8.628 8.280 0.107 0.000 0.464 45 N N 6.391 125.082 118.700 -0.015 0.000 2.678 45 N HA -0.414 4.321 4.740 -0.008 0.000 0.250 45 N C -0.738 174.780 175.510 0.013 0.000 1.136 45 N CA 1.723 54.773 53.050 0.000 0.000 0.757 45 N CB -0.161 38.332 38.487 0.010 0.000 1.135 45 N HN 1.200 9.394 8.380 -0.079 0.138 0.565 46 G N -6.300 102.510 108.800 0.017 0.000 2.205 46 G HA2 -0.324 3.645 3.960 0.015 0.000 0.180 46 G HA3 -0.324 3.644 3.960 0.015 0.000 0.180 46 G C -1.440 173.467 174.900 0.013 0.000 1.004 46 G CA -0.410 44.699 45.100 0.015 0.000 0.670 46 G HN 0.210 8.400 8.290 0.019 0.111 0.496 47 C N 2.893 122.203 119.300 0.016 0.000 2.246 47 C HA 0.238 4.698 4.460 -0.000 0.000 0.329 47 C C -0.689 174.292 174.990 -0.016 0.000 1.221 47 C CA -1.064 57.954 59.018 0.000 0.000 1.697 47 C CB 0.947 28.686 27.740 -0.002 0.000 2.312 47 C HN -0.269 7.913 8.230 0.033 0.067 0.509 48 C N 8.545 127.838 119.300 -0.011 0.000 2.576 48 C HA 0.134 4.735 4.460 -0.015 -0.149 0.401 48 C C -0.877 174.098 174.990 -0.025 0.000 1.314 48 C CA -1.145 57.865 59.018 -0.013 0.000 1.855 48 C CB -0.358 27.384 27.740 0.004 0.000 2.537 48 C HN 0.369 8.597 8.230 -0.003 0.000 0.578 49 L N 1.560 122.758 121.223 -0.043 0.000 2.322 49 L HA 0.470 4.814 4.340 0.007 0.000 0.252 49 L C -1.307 175.621 176.870 0.095 0.000 1.055 49 L CA -1.942 52.896 54.840 -0.004 0.000 0.849 49 L CB 2.298 44.318 42.059 -0.065 0.000 1.446 49 L HN 0.373 8.459 8.230 -0.059 0.109 0.416 50 T N 0.311 114.942 114.554 0.127 0.000 2.929 50 T HA 0.603 5.267 4.350 0.159 -0.219 0.284 50 T C -0.030 174.797 174.700 0.212 0.000 1.014 50 T CA -0.632 61.558 62.100 0.150 0.000 1.051 50 T CB 1.712 70.611 68.868 0.052 0.000 1.028 50 T HN -0.235 8.220 8.240 0.082 -0.166 0.485 51 V N 5.276 125.257 119.914 0.112 0.000 2.415 51 V HA -0.077 3.753 4.120 -0.647 -0.098 0.267 51 V C 1.386 177.362 176.094 -0.197 0.000 1.042 51 V CA 0.718 62.869 62.300 -0.249 0.000 1.000 51 V CB -0.613 31.058 31.823 -0.253 0.000 1.015 51 V HN 0.101 8.361 8.190 0.117 0.000 0.478 52 T N 7.035 121.462 114.554 -0.213 0.000 2.821 52 T HA -0.275 4.014 4.350 -0.101 0.000 0.267 52 T C 0.159 174.771 174.700 -0.146 0.000 1.046 52 T CA 2.360 64.378 62.100 -0.137 0.000 1.139 52 T CB 0.620 69.424 68.868 -0.108 0.000 0.871 52 T HN 0.649 8.637 8.240 -0.272 0.089 0.454 53 E N -1.549 118.528 120.200 -0.204 0.000 2.388 53 E HA 0.124 4.401 4.350 -0.121 0.000 0.281 53 E C -2.763 173.728 176.600 -0.181 0.000 1.046 53 E CA -0.779 55.530 56.400 -0.152 0.000 0.825 53 E CB 3.047 32.685 29.700 -0.103 0.000 1.243 53 E HN -0.499 7.682 8.360 -0.299 0.000 0.438 54 I N 2.289 122.787 120.570 -0.120 0.000 2.377 54 I HA 0.245 4.465 4.170 -0.116 -0.119 0.293 54 I C -0.324 175.773 176.117 -0.034 0.000 0.987 54 I CA -0.692 60.555 61.300 -0.088 0.000 1.185 54 I CB 1.881 39.840 38.000 -0.068 0.000 1.341 54 I HN 0.331 8.486 8.210 -0.092 0.000 0.455 55 N N 8.407 127.114 118.700 0.012 0.000 3.228 55 N HA 0.120 4.872 4.740 0.020 0.000 0.289 55 N C 0.061 175.607 175.510 0.059 0.000 1.419 55 N CA -0.897 52.182 53.050 0.049 0.000 1.088 55 N CB -0.315 38.225 38.487 0.089 0.000 1.357 55 N HN 0.442 8.712 8.380 0.030 0.128 0.504 56 G N 3.688 112.497 108.800 0.014 0.000 2.559 56 G HA2 -0.452 3.501 3.960 -0.012 0.000 0.282 56 G HA3 -0.452 3.500 3.960 -0.014 0.000 0.282 56 G C -0.565 174.316 174.900 -0.033 0.000 1.177 56 G CA 1.285 46.379 45.100 -0.010 0.000 0.960 56 G HN -0.296 7.946 8.290 0.003 0.050 0.540 57 N N 5.613 124.258 118.700 -0.092 0.000 2.416 57 N HA -0.150 4.555 4.740 -0.058 0.000 0.177 57 N C -0.489 174.959 175.510 -0.103 0.000 1.036 57 N CA 0.999 53.979 53.050 -0.118 0.000 0.901 57 N CB 0.887 39.262 38.487 -0.187 0.000 0.976 57 N HN 0.170 8.474 8.380 -0.126 0.000 0.444 58 H N 0.872 119.932 119.070 -0.018 0.000 2.607 58 H HA 0.479 5.246 4.556 -0.014 -0.219 0.367 58 H C -0.406 174.899 175.328 -0.039 0.000 1.181 58 H CA 1.154 57.190 56.048 -0.021 0.000 1.402 58 H CB 1.548 31.295 29.762 -0.025 0.000 1.474 58 H HN -0.579 7.624 8.280 -0.076 0.032 0.596 59 V N 1.585 121.576 119.914 0.127 0.000 2.612 59 V HA 0.188 4.325 4.120 -0.181 -0.126 0.301 59 V C -1.305 174.609 176.094 -0.301 0.000 1.059 59 V CA -0.241 61.970 62.300 -0.150 0.000 0.886 59 V CB 2.984 34.727 31.823 -0.133 0.000 1.007 59 V HN 0.682 8.906 8.190 0.222 0.099 0.426 60 S N 7.827 123.312 115.700 -0.358 0.000 2.489 60 S HA 0.564 5.136 4.470 -0.030 -0.120 0.277 60 S C -0.618 173.699 174.600 -0.472 0.000 1.230 60 S CA 0.505 58.562 58.200 -0.238 0.000 1.053 60 S CB 0.777 63.892 63.200 -0.142 0.000 0.955 60 S HN 1.023 9.043 8.310 -0.309 0.105 0.488 61 F N 4.394 124.346 119.950 0.004 0.000 2.523 61 F HA 0.580 5.295 4.527 -0.032 -0.208 0.329 61 F C -0.581 175.197 175.800 -0.037 0.000 1.061 61 F CA -1.217 56.761 58.000 -0.037 0.000 0.967 61 F CB 3.453 42.385 39.000 -0.113 0.000 1.218 61 F HN 1.144 9.510 8.300 0.310 0.119 0.480 62 D N -0.175 120.305 120.400 0.133 0.000 2.225 62 D HA 0.284 4.956 4.640 0.053 0.000 0.249 62 D C -0.858 175.484 176.300 0.071 0.000 1.052 62 D CA -1.198 52.838 54.000 0.061 0.000 0.909 62 D CB 1.347 42.142 40.800 -0.008 0.000 1.186 62 D HN 0.061 8.522 8.370 0.151 0.000 0.431 63 L N 0.800 122.072 121.223 0.082 0.000 2.580 63 L HA 0.342 4.721 4.340 0.065 0.000 0.266 63 L C -2.084 174.858 176.870 0.121 0.000 0.955 63 L CA -0.120 54.771 54.840 0.086 0.000 0.886 63 L CB 3.941 46.059 42.059 0.100 0.000 1.263 63 L HN 0.366 8.651 8.230 0.092 0.000 0.406 64 M N 5.143 124.824 119.600 0.135 0.000 2.228 64 M HA 0.031 4.662 4.480 0.252 0.000 0.351 64 M C 0.475 176.826 176.300 0.085 0.000 1.233 64 M CA 0.561 55.962 55.300 0.168 0.000 1.129 64 M CB 1.593 34.296 32.600 0.171 0.000 1.604 64 M HN 0.136 8.490 8.290 0.106 0.000 0.457 65 K N 6.121 126.550 120.400 0.047 0.000 2.057 65 K HA -0.447 3.892 4.320 0.031 0.000 0.207 65 K C 1.601 178.213 176.600 0.021 0.000 1.049 65 K CA 4.079 60.378 56.287 0.020 0.000 0.931 65 K CB -0.397 32.093 32.500 -0.016 0.000 0.714 65 K HN 0.494 8.764 8.250 0.034 0.000 0.440 66 E N -1.818 118.392 120.200 0.016 0.000 2.106 66 E HA -0.192 4.164 4.350 0.010 0.000 0.192 66 E C 1.655 178.271 176.600 0.026 0.000 0.984 66 E CA 3.909 60.318 56.400 0.016 0.000 0.806 66 E CB -0.927 28.780 29.700 0.011 0.000 0.750 66 E HN 0.220 8.588 8.360 0.012 0.000 0.458 67 T N 1.911 116.489 114.554 0.039 0.000 2.788 67 T HA -0.306 4.062 4.350 0.030 0.000 0.268 67 T C 1.692 176.412 174.700 0.034 0.000 1.044 67 T CA 4.291 66.413 62.100 0.037 0.000 1.139 67 T CB -0.677 68.221 68.868 0.050 0.000 0.867 67 T HN -0.116 8.084 8.240 0.050 0.070 0.454 68 L N 2.313 123.560 121.223 0.041 0.000 2.046 68 L HA -0.218 4.148 4.340 0.043 0.000 0.208 68 L C 1.796 178.684 176.870 0.031 0.000 1.077 68 L CA 3.344 58.210 54.840 0.043 0.000 0.747 68 L CB -0.268 41.825 42.059 0.056 0.000 0.896 68 L HN 0.557 8.596 8.230 0.046 0.218 0.432 69 R N -1.246 119.270 120.500 0.026 0.000 2.092 69 R HA -0.264 4.088 4.340 0.019 0.000 0.231 69 R C 2.060 178.369 176.300 0.015 0.000 1.119 69 R CA 2.987 59.098 56.100 0.018 0.000 0.970 69 R CB -0.144 30.164 30.300 0.014 0.000 0.864 69 R HN -0.580 7.623 8.270 0.026 0.082 0.440 70 I N -1.375 119.204 120.570 0.016 0.000 2.226 70 I HA -0.283 3.893 4.170 0.009 0.000 0.245 70 I C 0.653 176.776 176.117 0.010 0.000 1.100 70 I CA 2.427 63.734 61.300 0.012 0.000 1.374 70 I CB 0.790 38.798 38.000 0.015 0.000 1.057 70 I HN 0.160 8.200 8.210 0.019 0.181 0.413 71 T N -1.215 113.347 114.554 0.013 0.000 2.833 71 T HA 0.027 4.380 4.350 0.006 0.000 0.292 71 T C -0.406 174.301 174.700 0.010 0.000 1.031 71 T CA -1.162 60.943 62.100 0.009 0.000 0.937 71 T CB 0.934 69.808 68.868 0.010 0.000 1.256 71 T HN -0.117 8.020 8.240 0.017 0.113 0.551 72 N N -1.200 117.505 118.700 0.009 0.000 2.279 72 N HA 0.098 4.844 4.740 0.011 0.000 0.226 72 N C 0.735 176.253 175.510 0.013 0.000 1.126 72 N CA -0.698 52.358 53.050 0.010 0.000 0.846 72 N CB -0.520 37.971 38.487 0.007 0.000 1.050 72 N HN 0.273 8.657 8.380 0.006 0.000 0.502 73 L N 0.243 121.475 121.223 0.015 0.000 2.093 73 L HA -0.135 4.211 4.340 0.010 0.000 0.208 73 L C 1.629 178.513 176.870 0.024 0.000 1.085 73 L CA 2.654 57.502 54.840 0.015 0.000 0.755 73 L CB -0.352 41.716 42.059 0.014 0.000 0.904 73 L HN 0.255 8.403 8.230 0.015 0.091 0.435 74 G N -2.161 106.661 108.800 0.036 0.000 2.532 74 G HA2 -0.452 3.554 3.960 0.077 0.000 0.222 74 G HA3 -0.452 3.533 3.960 0.043 0.000 0.222 74 G C 0.007 174.926 174.900 0.032 0.000 1.102 74 G CA 2.284 47.413 45.100 0.048 0.000 0.742 74 G HN -0.370 7.939 8.290 0.033 0.000 0.577 75 D N -0.714 119.696 120.400 0.017 0.000 2.310 75 D HA -0.183 4.466 4.640 0.015 0.000 0.212 75 D C 0.653 176.950 176.300 -0.005 0.000 0.965 75 D CA 0.679 54.685 54.000 0.010 0.000 0.879 75 D CB -0.394 40.412 40.800 0.010 0.000 0.921 75 D HN -0.658 7.563 8.370 0.017 0.159 0.510 76 L N -0.621 120.582 121.223 -0.033 0.000 2.485 76 L HA -0.183 4.122 4.340 -0.059 0.000 0.275 76 L C -1.676 175.129 176.870 -0.107 0.000 1.207 76 L CA 1.001 55.783 54.840 -0.098 0.000 0.855 76 L CB 0.172 42.105 42.059 -0.211 0.000 1.114 76 L HN -0.170 7.883 8.230 -0.023 0.164 0.485 77 K N 0.331 120.680 120.400 -0.084 0.000 2.525 77 K HA 0.200 4.507 4.320 -0.020 0.000 0.254 77 K C -1.156 175.429 176.600 -0.024 0.000 0.934 77 K CA -1.498 54.769 56.287 -0.034 0.000 0.802 77 K CB 3.082 35.588 32.500 0.010 0.000 1.295 77 K HN -0.219 7.989 8.250 -0.070 0.000 0.433 78 V N 1.473 121.389 119.914 0.003 0.000 2.999 78 V HA -0.578 3.527 4.120 -0.025 0.000 0.307 78 V C 1.223 177.336 176.094 0.032 0.000 1.084 78 V CA 2.603 64.908 62.300 0.008 0.000 1.155 78 V CB -0.157 31.687 31.823 0.035 0.000 0.975 78 V HN 0.374 8.586 8.190 0.036 0.000 0.490 79 G N 4.167 112.990 108.800 0.039 0.000 2.225 79 G HA2 -0.478 3.556 3.960 0.122 0.000 0.254 79 G HA3 -0.478 3.539 3.960 0.094 0.000 0.254 79 G C -0.962 174.051 174.900 0.188 0.000 0.988 79 G CA -0.057 45.106 45.100 0.105 0.000 0.625 79 G HN 0.537 8.716 8.290 0.000 0.111 0.527 80 D N -0.252 120.234 120.400 0.142 0.000 2.387 80 D HA 0.305 5.138 4.640 0.322 0.000 0.255 80 D C -1.742 174.732 176.300 0.289 0.000 1.081 80 D CA -1.920 52.225 54.000 0.243 0.000 0.994 80 D CB 2.050 42.917 40.800 0.112 0.000 1.127 80 D HN -0.613 7.686 8.370 0.063 0.108 0.513 81 W N -2.047 119.245 121.300 -0.014 0.000 2.762 81 W HA 0.762 5.559 4.660 -0.014 -0.145 0.355 81 W C -0.696 175.789 176.519 -0.055 0.000 1.124 81 W CA -1.394 55.937 57.345 -0.024 0.000 1.141 81 W CB 3.552 33.002 29.460 -0.017 0.000 1.432 81 W HN -0.090 8.354 8.180 0.441 0.000 0.586 82 V N 0.106 120.075 119.914 0.091 0.000 2.914 82 V HA 0.281 4.396 4.120 -0.008 0.000 0.314 82 V C -2.105 173.947 176.094 -0.069 0.000 1.084 82 V CA -3.033 59.230 62.300 -0.061 0.000 0.963 82 V CB 4.121 35.767 31.823 -0.296 0.000 1.025 82 V HN 0.991 9.173 8.190 0.074 0.053 0.432 83 N N 5.584 124.239 118.700 -0.075 0.000 2.402 83 N HA 0.058 4.890 4.740 -0.014 -0.100 0.252 83 N C -0.607 174.809 175.510 -0.157 0.000 1.118 83 N CA 0.073 53.086 53.050 -0.063 0.000 0.945 83 N CB -0.231 38.242 38.487 -0.023 0.000 1.147 83 N HN 0.432 8.772 8.380 -0.067 0.000 0.495 84 V N 1.137 120.952 119.914 -0.164 0.000 2.483 84 V HA 0.869 5.021 4.120 -0.282 -0.201 0.295 84 V C -1.393 174.641 176.094 -0.100 0.000 1.035 84 V CA -2.327 59.843 62.300 -0.218 0.000 0.896 84 V CB 2.224 33.886 31.823 -0.268 0.000 0.986 84 V HN 0.485 8.522 8.190 -0.092 0.099 0.447 85 E N 3.596 123.755 120.200 -0.068 0.000 2.314 85 E HA 0.411 4.728 4.350 -0.055 0.000 0.272 85 E C -1.472 175.115 176.600 -0.021 0.000 0.884 85 E CA -2.266 54.109 56.400 -0.041 0.000 0.753 85 E CB 4.143 33.829 29.700 -0.023 0.000 1.213 85 E HN -0.032 8.289 8.360 -0.065 0.000 0.432 86 R N 5.372 125.858 120.500 -0.024 0.000 2.340 86 R HA 0.098 4.446 4.340 0.013 0.000 0.300 86 R C -1.413 174.882 176.300 -0.009 0.000 1.069 86 R CA -0.125 55.970 56.100 -0.009 0.000 0.984 86 R CB 0.406 30.691 30.300 -0.025 0.000 1.003 86 R HN 0.013 8.259 8.270 -0.040 0.000 0.459 87 A N 3.891 126.710 122.820 -0.001 0.000 2.401 87 A HA 0.438 4.750 4.320 -0.014 0.000 0.310 87 A C -2.470 175.095 177.584 -0.033 0.000 1.075 87 A CA -1.101 50.930 52.037 -0.010 0.000 0.746 87 A CB 3.661 22.664 19.000 0.005 0.000 1.277 87 A HN 0.509 8.667 8.150 0.014 0.000 0.425 88 A N 0.977 123.763 122.820 -0.057 0.000 2.414 88 A HA 0.446 4.686 4.320 -0.132 0.000 0.306 88 A C 0.412 177.937 177.584 -0.100 0.000 1.054 88 A CA -0.912 51.048 52.037 -0.127 0.000 0.724 88 A CB 2.312 21.198 19.000 -0.191 0.000 1.267 88 A HN 0.071 8.195 8.150 -0.043 0.000 0.418 89 K N 0.203 120.544 120.400 -0.099 0.000 2.057 89 K HA -0.062 4.300 4.320 0.071 0.000 0.206 89 K C 0.213 176.909 176.600 0.160 0.000 1.050 89 K CA 1.445 57.776 56.287 0.074 0.000 0.935 89 K CB 0.161 32.795 32.500 0.222 0.000 0.715 89 K HN 0.517 8.671 8.250 -0.160 0.000 0.439 90 F N -4.541 115.411 119.950 0.003 0.000 2.645 90 F HA 0.286 4.811 4.527 -0.002 0.000 0.310 90 F C -2.003 173.797 175.800 -0.001 0.000 1.102 90 F CA -1.018 56.982 58.000 -0.001 0.000 0.952 90 F CB 1.754 40.753 39.000 -0.002 0.000 1.326 90 F HN -0.662 7.235 8.300 -0.673 0.000 0.456 91 S N -0.345 115.424 115.700 0.115 0.000 2.607 91 S HA 0.135 4.554 4.470 -0.085 0.000 0.273 91 S C -0.130 174.530 174.600 0.101 0.000 1.148 91 S CA -0.996 57.212 58.200 0.014 0.000 0.833 91 S CB 1.648 64.822 63.200 -0.044 0.000 1.130 91 S HN -0.051 8.383 8.310 0.208 0.000 0.470 92 D N 1.993 122.434 120.400 0.069 0.000 2.144 92 D HA -0.100 4.592 4.640 0.087 0.000 0.200 92 D C 0.325 176.646 176.300 0.034 0.000 0.978 92 D CA 1.653 55.691 54.000 0.063 0.000 0.833 92 D CB 0.215 41.042 40.800 0.045 0.000 0.961 92 D HN 0.275 8.667 8.370 0.036 0.000 0.470 93 E N -1.362 118.847 120.200 0.015 0.000 3.352 93 E HA 0.191 4.538 4.350 -0.004 0.000 0.254 93 E C -0.714 175.870 176.600 -0.026 0.000 1.229 93 E CA -0.957 55.441 56.400 -0.004 0.000 0.949 93 E CB 0.171 29.871 29.700 -0.001 0.000 1.373 93 E HN -0.349 8.017 8.360 0.010 0.000 0.392 94 I N 0.518 121.070 120.570 -0.031 0.000 2.163 94 I HA -0.330 3.811 4.170 -0.049 0.000 0.243 94 I C 1.897 177.925 176.117 -0.148 0.000 1.085 94 I CA 1.342 62.605 61.300 -0.062 0.000 1.347 94 I CB 0.058 38.035 38.000 -0.039 0.000 1.044 94 I HN 0.555 8.758 8.210 -0.011 0.000 0.408 95 G N -1.504 107.207 108.800 -0.149 0.000 2.708 95 G HA2 -0.296 3.575 3.960 -0.150 0.000 0.229 95 G HA3 -0.296 3.462 3.960 -0.337 0.000 0.229 95 G C -0.134 174.575 174.900 -0.318 0.000 1.236 95 G CA -0.174 44.780 45.100 -0.244 0.000 0.749 95 G HN 0.162 8.398 8.290 -0.090 0.000 0.515 96 G N 1.123 109.701 108.800 -0.370 0.000 3.409 96 G HA2 -0.152 3.728 3.960 -0.132 0.000 0.686 96 G HA3 -0.152 3.721 3.960 -0.144 0.000 0.686 96 G C -2.112 172.606 174.900 -0.303 0.000 1.017 96 G CA -0.314 44.645 45.100 -0.235 0.000 0.854 96 G HN -0.414 7.556 8.290 -0.358 0.106 0.508 97 H N 0.000 119.074 119.070 0.007 0.000 2.539 97 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 97 H CA 0.000 56.049 56.048 0.001 0.000 1.023 97 H CB 0.000 29.761 29.762 -0.001 0.000 1.292 97 H HN 0.000 8.299 8.280 0.031 0.000 0.496