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_B 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 4.393 4.480 -0.145 0.000 0.227 1 M C 0.000 176.364 176.300 0.106 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 F N 0.887 120.839 119.950 0.003 0.000 2.669 2 F HA 0.715 5.244 4.527 0.003 0.000 0.315 2 F C -1.395 174.406 175.800 0.002 0.000 1.109 2 F CA -0.668 57.334 58.000 0.003 0.000 1.028 2 F CB 1.011 40.012 39.000 0.002 0.000 1.287 2 F HN 0.545 8.549 8.300 -0.494 0.000 0.452 3 T N -1.141 113.545 114.554 0.220 0.000 3.105 3 T HA 0.017 4.404 4.350 0.061 0.000 0.257 3 T C 0.551 175.354 174.700 0.173 0.000 0.949 3 T CA -0.133 62.039 62.100 0.121 0.000 0.959 3 T CB 0.737 69.616 68.868 0.018 0.000 1.205 3 T HN 0.096 8.469 8.240 0.222 0.000 0.496 4 G N 2.093 110.981 108.800 0.146 0.000 2.244 4 G HA2 -0.333 3.669 3.960 0.070 0.000 0.274 4 G HA3 -0.333 3.687 3.960 0.099 0.000 0.274 4 G C -0.438 174.499 174.900 0.061 0.000 1.002 4 G CA 0.599 45.755 45.100 0.093 0.000 0.740 4 G HN 0.071 8.446 8.290 0.142 0.000 0.516 5 I N -0.219 120.382 120.570 0.052 0.000 2.471 5 I HA -0.255 3.936 4.170 0.035 0.000 0.286 5 I C -0.194 175.934 176.117 0.018 0.000 1.079 5 I CA 0.427 61.746 61.300 0.032 0.000 1.398 5 I CB 0.390 38.404 38.000 0.023 0.000 1.403 5 I HN -0.877 7.310 8.210 0.056 0.056 0.530 6 V N 7.060 126.983 119.914 0.014 0.000 2.509 6 V HA -0.030 4.087 4.120 -0.006 0.000 0.284 6 V C 0.189 176.285 176.094 0.002 0.000 1.047 6 V CA -0.416 61.884 62.300 0.001 0.000 0.952 6 V CB 0.980 32.803 31.823 -0.001 0.000 0.988 6 V HN 0.124 8.325 8.190 0.018 0.000 0.469 7 Q N 5.113 124.901 119.800 -0.021 0.000 2.172 7 Q HA -0.112 4.226 4.340 -0.004 0.000 0.200 7 Q C -0.072 175.921 176.000 -0.012 0.000 0.964 7 Q CA 1.419 57.202 55.803 -0.033 0.000 0.855 7 Q CB 0.692 29.377 28.738 -0.088 0.000 0.918 7 Q HN 0.514 8.764 8.270 -0.033 0.000 0.444 8 G N -3.508 105.283 108.800 -0.015 0.000 2.645 8 G HA2 0.326 4.478 3.960 0.322 0.000 0.292 8 G HA3 0.326 4.253 3.960 -0.053 0.000 0.292 8 G C -2.596 172.369 174.900 0.108 0.000 1.415 8 G CA -0.071 45.094 45.100 0.109 0.000 0.785 8 G HN -0.727 7.522 8.290 -0.039 0.017 0.483 9 T N -4.124 110.556 114.554 0.210 0.000 2.907 9 T HA 0.946 5.573 4.350 0.063 -0.239 0.290 9 T C -1.684 173.122 174.700 0.176 0.000 1.066 9 T CA -2.466 59.740 62.100 0.177 0.000 1.012 9 T CB 3.536 72.569 68.868 0.275 0.000 1.184 9 T HN -0.043 8.404 8.240 0.345 0.000 0.522 10 A N -3.473 119.387 122.820 0.067 0.000 2.475 10 A HA 0.527 4.919 4.320 -0.138 -0.154 0.301 10 A C -2.436 174.858 177.584 -0.483 0.000 1.059 10 A CA -1.994 49.950 52.037 -0.155 0.000 0.710 10 A CB 3.594 22.475 19.000 -0.198 0.000 1.288 10 A HN 0.717 8.866 8.150 0.069 0.042 0.408 11 K N 2.903 122.711 120.400 -0.987 0.000 2.263 11 K HA 0.313 3.596 4.320 -1.919 -0.114 0.272 11 K C -0.583 175.671 176.600 -0.577 0.000 1.033 11 K CA -1.524 53.851 56.287 -1.519 0.000 0.884 11 K CB 2.102 33.337 32.500 -2.109 0.000 1.107 11 K HN 0.055 7.807 8.250 -0.739 0.055 0.460 12 L N 8.865 129.870 121.223 -0.362 0.000 2.559 12 L HA -0.171 4.267 4.340 -0.085 -0.149 0.274 12 L C -1.216 175.576 176.870 -0.131 0.000 1.205 12 L CA 1.143 55.891 54.840 -0.154 0.000 0.907 12 L CB 0.179 42.169 42.059 -0.114 0.000 1.153 12 L HN 0.909 8.817 8.230 -0.373 0.099 0.490 13 V N 5.780 125.629 119.914 -0.109 0.000 3.350 13 V HA 0.222 4.306 4.120 -0.061 0.000 0.246 13 V C -1.285 174.739 176.094 -0.116 0.000 1.363 13 V CA -0.483 61.746 62.300 -0.119 0.000 1.162 13 V CB 1.780 33.488 31.823 -0.191 0.000 0.947 13 V HN 0.445 8.578 8.190 -0.096 0.000 0.454 14 S N -0.852 114.781 115.700 -0.112 0.000 2.536 14 S HA 0.240 4.689 4.470 -0.036 0.000 0.271 14 S C -2.315 172.313 174.600 0.047 0.000 1.134 14 S CA -0.802 57.362 58.200 -0.060 0.000 0.897 14 S CB 2.785 65.894 63.200 -0.152 0.000 1.094 14 S HN -0.711 7.531 8.310 -0.112 0.000 0.473 15 I N 4.041 124.640 120.570 0.048 0.000 2.377 15 I HA 0.209 4.388 4.170 0.015 0.000 0.293 15 I C -1.401 174.653 176.117 -0.106 0.000 0.987 15 I CA -0.829 60.457 61.300 -0.024 0.000 1.185 15 I CB 2.064 40.056 38.000 -0.012 0.000 1.341 15 I HN 0.323 8.545 8.210 0.019 0.000 0.455 16 D N 7.403 127.708 120.400 -0.158 0.000 2.349 16 D HA 0.298 4.890 4.640 -0.079 0.000 0.232 16 D C -1.758 174.466 176.300 -0.126 0.000 1.071 16 D CA -0.568 53.367 54.000 -0.108 0.000 0.832 16 D CB 2.261 43.017 40.800 -0.074 0.000 1.086 16 D HN 0.704 8.828 8.370 -0.226 0.110 0.504 17 E N 3.314 123.458 120.200 -0.093 0.000 2.081 17 E HA 0.109 4.398 4.350 -0.102 0.000 0.276 17 E C -1.107 175.466 176.600 -0.044 0.000 0.950 17 E CA -1.037 55.315 56.400 -0.081 0.000 0.776 17 E CB 0.753 30.410 29.700 -0.071 0.000 1.094 17 E HN 0.353 8.668 8.360 -0.075 0.000 0.402 18 K N 7.398 127.782 120.400 -0.025 0.000 2.274 18 K HA 0.455 4.766 4.320 -0.015 0.000 0.262 18 K C -1.295 175.274 176.600 -0.051 0.000 0.961 18 K CA -3.481 52.800 56.287 -0.009 0.000 0.833 18 K CB 0.657 33.189 32.500 0.054 0.000 1.102 18 K HN -0.195 8.042 8.250 -0.022 0.000 0.436 19 P HA -0.198 4.159 4.420 -0.105 0.000 0.220 19 P C -0.424 176.745 177.300 -0.219 0.000 1.144 19 P CA 1.491 64.524 63.100 -0.113 0.000 0.800 19 P CB 0.273 31.923 31.700 -0.083 0.000 0.772 20 N N -3.528 115.027 118.700 -0.242 0.000 2.207 20 N HA -0.135 4.192 4.740 -0.688 0.000 0.182 20 N C -0.756 173.956 175.510 -1.329 0.000 1.020 20 N CA 1.442 54.108 53.050 -0.640 0.000 0.858 20 N CB 0.819 39.218 38.487 -0.147 0.000 0.991 20 N HN 0.141 8.405 8.380 -0.111 0.049 0.427 21 F N -3.938 115.997 119.950 -0.024 0.000 2.678 21 F HA 0.067 4.582 4.527 -0.019 0.000 0.308 21 F C -2.324 173.452 175.800 -0.040 0.000 1.118 21 F CA -0.856 57.130 58.000 -0.025 0.000 0.959 21 F CB 2.954 41.943 39.000 -0.019 0.000 1.305 21 F HN -0.890 7.319 8.300 -0.002 0.090 0.443 22 R N 1.200 121.773 120.500 0.123 0.000 2.404 22 R HA 0.248 4.570 4.340 -0.031 0.000 0.291 22 R C -1.310 174.988 176.300 -0.003 0.000 1.025 22 R CA -0.477 55.628 56.100 0.008 0.000 0.991 22 R CB 2.221 32.511 30.300 -0.017 0.000 1.053 22 R HN 0.299 8.663 8.270 0.156 0.000 0.479 23 T N 6.893 121.387 114.554 -0.100 0.000 2.861 23 T HA 0.787 5.316 4.350 0.009 -0.174 0.287 23 T C -1.569 173.029 174.700 -0.170 0.000 1.003 23 T CA -0.722 61.338 62.100 -0.067 0.000 0.977 23 T CB 2.456 71.299 68.868 -0.042 0.000 0.996 23 T HN 0.754 8.810 8.240 -0.159 0.089 0.448 24 H N 6.076 125.185 119.070 0.064 0.000 2.637 24 H HA 0.389 4.968 4.556 0.038 0.000 0.363 24 H C -1.920 173.483 175.328 0.125 0.000 1.131 24 H CA -0.848 55.245 56.048 0.074 0.000 1.183 24 H CB 4.191 33.999 29.762 0.076 0.000 1.637 24 H HN 0.802 9.186 8.280 0.173 0.000 0.531 25 V N 4.013 124.072 119.914 0.242 0.000 2.495 25 V HA 0.633 5.030 4.120 0.181 -0.168 0.298 25 V C -1.513 174.656 176.094 0.125 0.000 1.031 25 V CA -1.724 60.658 62.300 0.137 0.000 0.871 25 V CB 1.891 33.694 31.823 -0.032 0.000 0.988 25 V HN 0.784 9.124 8.190 0.249 0.000 0.432 26 V N 1.547 121.597 119.914 0.228 0.000 3.166 26 V HA 0.847 5.067 4.120 0.021 -0.088 0.317 26 V C -1.533 174.707 176.094 0.244 0.000 1.136 26 V CA -4.107 58.281 62.300 0.147 0.000 1.035 26 V CB 3.431 35.372 31.823 0.197 0.000 1.110 26 V HN 0.557 8.845 8.190 0.331 0.100 0.450 27 E N 0.180 120.422 120.200 0.071 0.000 2.109 27 E HA 0.177 4.602 4.350 0.126 0.000 0.278 27 E C -1.490 175.048 176.600 -0.103 0.000 0.954 27 E CA -1.523 54.886 56.400 0.014 0.000 0.779 27 E CB 1.893 31.500 29.700 -0.155 0.000 1.093 27 E HN 0.244 8.442 8.360 -0.174 0.058 0.401 28 L N 8.449 129.653 121.223 -0.032 0.000 2.331 28 L HA 0.284 4.653 4.340 0.049 0.000 0.278 28 L C -2.021 174.877 176.870 0.048 0.000 1.106 28 L CA -2.738 52.121 54.840 0.031 0.000 0.824 28 L CB 0.748 42.842 42.059 0.059 0.000 1.142 28 L HN -0.153 8.054 8.230 -0.037 0.000 0.443 29 P HA 0.052 4.550 4.420 0.129 0.000 0.275 29 P C -0.319 177.085 177.300 0.173 0.000 1.270 29 P CA -1.150 62.053 63.100 0.171 0.000 0.791 29 P CB 1.020 32.870 31.700 0.250 0.000 1.089 30 D N -2.241 118.215 120.400 0.092 0.000 2.117 30 D HA -0.302 4.376 4.640 0.064 0.000 0.197 30 D C 1.203 177.612 176.300 0.181 0.000 0.987 30 D CA 3.576 57.624 54.000 0.081 0.000 0.829 30 D CB -0.120 40.685 40.800 0.009 0.000 0.961 30 D HN 0.397 8.782 8.370 0.024 0.000 0.460 31 H N -5.766 113.321 119.070 0.028 0.000 2.539 31 H HA 0.126 4.692 4.556 0.016 0.000 0.267 31 H C 0.013 175.355 175.328 0.023 0.000 0.982 31 H CA 0.366 56.427 56.048 0.022 0.000 1.146 31 H CB -0.927 28.848 29.762 0.021 0.000 1.382 31 H HN -0.132 8.284 8.280 0.227 0.000 0.577 32 M N -2.814 116.919 119.600 0.221 0.000 2.379 32 M HA 0.160 4.586 4.480 -0.091 0.000 0.265 32 M C 0.593 176.928 176.300 0.058 0.000 1.095 32 M CA -1.035 54.274 55.300 0.014 0.000 1.075 32 M CB 1.032 33.646 32.600 0.023 0.000 1.443 32 M HN -0.702 7.668 8.290 0.453 0.191 0.519 33 L N -0.890 120.385 121.223 0.087 0.000 2.141 33 L HA -0.255 4.109 4.340 0.040 0.000 0.209 33 L C 0.108 176.998 176.870 0.033 0.000 1.094 33 L CA 2.094 56.963 54.840 0.049 0.000 0.763 33 L CB 0.212 42.297 42.059 0.043 0.000 0.908 33 L HN -0.398 7.808 8.230 0.136 0.105 0.437 34 D N -2.678 117.745 120.400 0.038 0.000 2.339 34 D HA -0.072 4.579 4.640 0.017 0.000 0.241 34 D C 0.384 176.691 176.300 0.012 0.000 1.183 34 D CA 0.465 54.479 54.000 0.023 0.000 0.859 34 D CB -0.130 40.688 40.800 0.030 0.000 1.067 34 D HN -0.857 7.533 8.370 0.057 0.014 0.484 35 G N 4.682 113.486 108.800 0.005 0.000 2.799 35 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.200 35 G HA3 -0.293 3.662 3.960 -0.009 0.000 0.200 35 G C -0.823 174.075 174.900 -0.003 0.000 1.206 35 G CA -0.277 44.821 45.100 -0.004 0.000 0.827 35 G HN -0.054 8.240 8.290 0.006 0.000 0.511 36 L N 1.767 122.994 121.223 0.007 0.000 2.506 36 L HA -0.142 4.208 4.340 0.017 0.000 0.281 36 L C -1.755 175.122 176.870 0.011 0.000 1.228 36 L CA 0.347 55.200 54.840 0.021 0.000 0.850 36 L CB 0.525 42.615 42.059 0.051 0.000 1.110 36 L HN -0.293 7.942 8.230 0.009 0.000 0.496 37 E N 1.619 121.824 120.200 0.008 0.000 2.446 37 E HA 0.293 4.634 4.350 -0.015 0.000 0.276 37 E C -1.759 174.828 176.600 -0.022 0.000 0.969 37 E CA -1.992 54.402 56.400 -0.010 0.000 0.800 37 E CB 2.203 31.897 29.700 -0.011 0.000 1.341 37 E HN -0.194 8.177 8.360 0.019 0.000 0.460 38 T N -1.371 113.158 114.554 -0.043 0.000 2.900 38 T HA -0.252 4.032 4.350 -0.110 0.000 0.307 38 T C 1.119 175.798 174.700 -0.035 0.000 1.065 38 T CA 1.947 64.006 62.100 -0.068 0.000 1.105 38 T CB 0.101 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 2.619 111.398 108.800 -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 -0.003 0.000 0.267 39 G C -1.115 173.795 174.900 0.017 0.000 0.975 39 G CA 0.380 45.477 45.100 -0.005 0.000 0.644 39 G HN 0.508 8.644 8.290 -0.062 0.117 0.537 40 A N 0.289 123.125 122.820 0.027 0.000 2.313 40 A HA 0.063 4.390 4.320 0.012 0.000 0.261 40 A C -1.247 176.393 177.584 0.093 0.000 1.090 40 A CA -0.708 51.356 52.037 0.044 0.000 0.807 40 A CB 1.439 20.471 19.000 0.052 0.000 1.055 40 A HN -0.742 7.326 8.150 0.015 0.091 0.492 41 S N -0.542 115.199 115.700 0.068 0.000 2.410 41 S HA 0.540 5.269 4.470 0.103 -0.197 0.304 41 S C -0.959 173.693 174.600 0.086 0.000 1.095 41 S CA -0.896 57.351 58.200 0.079 0.000 1.089 41 S CB 0.211 63.433 63.200 0.036 0.000 0.968 41 S HN -0.117 8.212 8.310 0.031 0.000 0.480 42 V N 6.372 126.355 119.914 0.115 0.000 2.394 42 V HA 0.384 4.709 4.120 0.050 -0.175 0.282 42 V C -1.266 174.818 176.094 -0.016 0.000 1.031 42 V CA -1.560 60.760 62.300 0.034 0.000 0.881 42 V CB 2.204 34.001 31.823 -0.043 0.000 0.982 42 V HN 0.575 8.865 8.190 0.166 0.000 0.451 43 A N 8.287 131.115 122.820 0.014 0.000 2.269 43 A HA 0.440 4.926 4.320 0.007 -0.161 0.302 43 A C -1.228 176.404 177.584 0.079 0.000 1.266 43 A CA -1.869 50.183 52.037 0.026 0.000 0.894 43 A CB 1.173 20.179 19.000 0.010 0.000 1.147 43 A HN 0.566 8.721 8.150 0.008 0.000 0.537 44 H N 6.944 125.916 119.070 -0.162 0.000 2.846 44 H HA 0.170 4.778 4.556 -0.158 -0.147 0.278 44 H C 0.919 176.199 175.328 -0.079 0.000 1.117 44 H CA -1.681 54.277 56.048 -0.149 0.000 1.406 44 H CB -0.784 28.867 29.762 -0.186 0.000 1.445 44 H HN 0.287 8.631 8.280 0.105 0.000 0.469 45 N N 6.394 125.084 118.700 -0.016 0.000 2.678 45 N HA -0.414 4.320 4.740 -0.010 0.000 0.250 45 N C -0.735 174.782 175.510 0.011 0.000 1.136 45 N CA 1.721 54.771 53.050 -0.001 0.000 0.757 45 N CB -0.162 38.330 38.487 0.009 0.000 1.135 45 N HN 1.200 9.394 8.380 -0.080 0.138 0.565 46 G N -6.189 102.620 108.800 0.015 0.000 2.205 46 G HA2 -0.314 3.653 3.960 0.012 0.000 0.180 46 G HA3 -0.314 3.653 3.960 0.012 0.000 0.180 46 G C -1.511 173.396 174.900 0.011 0.000 1.004 46 G CA -0.416 44.692 45.100 0.013 0.000 0.670 46 G HN 0.178 8.367 8.290 0.017 0.111 0.496 47 C N 2.792 122.101 119.300 0.015 0.000 2.246 47 C HA 0.275 4.734 4.460 -0.002 0.000 0.329 47 C C -0.709 174.271 174.990 -0.018 0.000 1.221 47 C CA -1.658 57.360 59.018 -0.001 0.000 1.697 47 C CB 0.767 28.505 27.740 -0.003 0.000 2.312 47 C HN -0.214 7.968 8.230 0.031 0.067 0.509 48 C N 8.636 127.928 119.300 -0.013 0.000 2.576 48 C HA 0.127 4.726 4.460 -0.016 -0.149 0.401 48 C C -0.794 174.180 174.990 -0.026 0.000 1.314 48 C CA -1.888 57.121 59.018 -0.015 0.000 1.855 48 C CB -1.062 26.680 27.740 0.003 0.000 2.537 48 C HN 0.399 8.626 8.230 -0.005 0.000 0.578 49 L N 1.365 122.562 121.223 -0.044 0.000 2.322 49 L HA 0.517 4.861 4.340 0.006 0.000 0.252 49 L C -1.659 175.268 176.870 0.095 0.000 1.055 49 L CA -1.812 53.026 54.840 -0.004 0.000 0.849 49 L CB 2.029 44.049 42.059 -0.065 0.000 1.446 49 L HN 0.362 8.447 8.230 -0.060 0.109 0.416 50 T N 0.288 114.918 114.554 0.127 0.000 2.929 50 T HA 0.588 5.251 4.350 0.158 -0.218 0.284 50 T C -0.101 174.726 174.700 0.212 0.000 1.014 50 T CA -0.490 61.699 62.100 0.149 0.000 1.051 50 T CB 1.623 70.522 68.868 0.052 0.000 1.028 50 T HN -0.251 8.204 8.240 0.081 -0.166 0.485 51 V N 5.085 125.066 119.914 0.111 0.000 2.415 51 V HA -0.048 3.783 4.120 -0.646 -0.098 0.267 51 V C 1.278 177.254 176.094 -0.197 0.000 1.042 51 V CA 0.709 62.860 62.300 -0.249 0.000 1.000 51 V CB -0.589 31.081 31.823 -0.254 0.000 1.015 51 V HN 0.039 8.299 8.190 0.115 0.000 0.478 52 T N 7.414 121.840 114.554 -0.213 0.000 2.777 52 T HA -0.237 4.053 4.350 -0.101 0.000 0.266 52 T C -0.083 174.530 174.700 -0.146 0.000 1.040 52 T CA 2.301 64.318 62.100 -0.137 0.000 1.141 52 T CB 0.535 69.338 68.868 -0.108 0.000 0.868 52 T HN 0.621 8.610 8.240 -0.272 0.088 0.444 53 E N -1.619 118.459 120.200 -0.204 0.000 2.388 53 E HA 0.225 4.502 4.350 -0.122 0.000 0.281 53 E C -2.895 173.596 176.600 -0.181 0.000 1.046 53 E CA -0.848 55.462 56.400 -0.152 0.000 0.825 53 E CB 3.233 32.872 29.700 -0.103 0.000 1.243 53 E HN -0.509 7.672 8.360 -0.299 0.000 0.438 54 I N 2.304 122.802 120.570 -0.120 0.000 2.377 54 I HA 0.246 4.465 4.170 -0.116 -0.119 0.293 54 I C -0.327 175.770 176.117 -0.034 0.000 0.987 54 I CA -0.688 60.559 61.300 -0.088 0.000 1.185 54 I CB 1.882 39.840 38.000 -0.069 0.000 1.341 54 I HN 0.332 8.487 8.210 -0.092 0.000 0.455 55 N N 8.403 127.109 118.700 0.011 0.000 3.228 55 N HA 0.120 4.871 4.740 0.020 0.000 0.289 55 N C 0.055 175.601 175.510 0.059 0.000 1.419 55 N CA -0.896 52.184 53.050 0.049 0.000 1.088 55 N CB -0.312 38.228 38.487 0.089 0.000 1.357 55 N HN 0.455 8.723 8.380 0.030 0.129 0.504 56 G N 3.682 112.490 108.800 0.014 0.000 2.559 56 G HA2 -0.451 3.502 3.960 -0.012 0.000 0.282 56 G HA3 -0.451 3.501 3.960 -0.014 0.000 0.282 56 G C -0.567 174.313 174.900 -0.033 0.000 1.177 56 G CA 1.274 46.368 45.100 -0.011 0.000 0.960 56 G HN -0.298 7.944 8.290 0.002 0.050 0.540 57 N N 5.614 124.259 118.700 -0.093 0.000 2.416 57 N HA -0.151 4.554 4.740 -0.059 0.000 0.177 57 N C -0.482 174.965 175.510 -0.104 0.000 1.036 57 N CA 1.002 53.981 53.050 -0.119 0.000 0.901 57 N CB 0.886 39.260 38.487 -0.187 0.000 0.976 57 N HN 0.171 8.475 8.380 -0.126 0.000 0.444 58 H N 0.880 119.940 119.070 -0.018 0.000 2.607 58 H HA 0.478 5.245 4.556 -0.015 -0.220 0.367 58 H C -0.354 174.951 175.328 -0.040 0.000 1.181 58 H CA 0.744 56.779 56.048 -0.021 0.000 1.402 58 H CB 1.431 31.178 29.762 -0.026 0.000 1.474 58 H HN -0.527 7.673 8.280 -0.080 0.032 0.596 59 V N 1.193 121.183 119.914 0.127 0.000 2.612 59 V HA 0.217 4.354 4.120 -0.181 -0.126 0.301 59 V C -1.276 174.637 176.094 -0.302 0.000 1.059 59 V CA -0.887 61.323 62.300 -0.150 0.000 0.886 59 V CB 2.643 34.386 31.823 -0.134 0.000 1.007 59 V HN 0.693 8.917 8.190 0.222 0.099 0.426 60 S N 8.243 123.728 115.700 -0.359 0.000 2.489 60 S HA 0.498 5.069 4.470 -0.031 -0.119 0.277 60 S C -0.681 173.636 174.600 -0.472 0.000 1.230 60 S CA 0.674 58.731 58.200 -0.238 0.000 1.053 60 S CB 0.799 63.914 63.200 -0.142 0.000 0.955 60 S HN 1.066 9.085 8.310 -0.309 0.106 0.488 61 F N 4.474 124.427 119.950 0.004 0.000 2.523 61 F HA 0.585 5.299 4.527 -0.033 -0.207 0.329 61 F C -0.594 175.184 175.800 -0.037 0.000 1.061 61 F CA -1.211 56.767 58.000 -0.038 0.000 0.967 61 F CB 3.501 42.433 39.000 -0.114 0.000 1.218 61 F HN 1.152 9.516 8.300 0.309 0.121 0.480 62 D N -0.176 120.304 120.400 0.133 0.000 2.225 62 D HA 0.285 4.957 4.640 0.053 0.000 0.249 62 D C -0.860 175.482 176.300 0.070 0.000 1.052 62 D CA -1.199 52.837 54.000 0.060 0.000 0.909 62 D CB 1.351 42.146 40.800 -0.008 0.000 1.186 62 D HN 0.054 8.515 8.370 0.151 0.000 0.431 63 L N 0.793 122.065 121.223 0.082 0.000 2.580 63 L HA 0.342 4.720 4.340 0.064 0.000 0.266 63 L C -2.085 174.857 176.870 0.121 0.000 0.955 63 L CA -0.121 54.770 54.840 0.086 0.000 0.886 63 L CB 3.944 46.062 42.059 0.099 0.000 1.263 63 L HN 0.376 8.661 8.230 0.092 0.000 0.406 64 M N 5.140 124.821 119.600 0.135 0.000 2.228 64 M HA 0.031 4.662 4.480 0.251 0.000 0.351 64 M C 0.478 176.829 176.300 0.085 0.000 1.233 64 M CA 0.560 55.961 55.300 0.167 0.000 1.129 64 M CB 1.592 34.294 32.600 0.171 0.000 1.604 64 M HN 0.138 8.492 8.290 0.106 0.000 0.457 65 K N 6.130 126.558 120.400 0.047 0.000 2.063 65 K HA -0.447 3.891 4.320 0.030 0.000 0.208 65 K C 1.603 178.215 176.600 0.020 0.000 1.048 65 K CA 4.082 60.381 56.287 0.020 0.000 0.928 65 K CB -0.398 32.093 32.500 -0.017 0.000 0.713 65 K HN 0.495 8.765 8.250 0.033 0.000 0.442 66 E N -2.075 118.135 120.200 0.016 0.000 2.072 66 E HA -0.182 4.174 4.350 0.010 0.000 0.191 66 E C 1.767 178.382 176.600 0.026 0.000 0.985 66 E CA 3.849 60.259 56.400 0.016 0.000 0.801 66 E CB -0.806 28.901 29.700 0.011 0.000 0.750 66 E HN 0.211 8.578 8.360 0.012 0.000 0.452 67 T N 1.778 116.356 114.554 0.039 0.000 2.788 67 T HA -0.309 4.059 4.350 0.030 0.000 0.268 67 T C 1.940 176.660 174.700 0.033 0.000 1.044 67 T CA 4.046 66.168 62.100 0.037 0.000 1.139 67 T CB -0.470 68.428 68.868 0.049 0.000 0.867 67 T HN -0.119 8.081 8.240 0.050 0.070 0.454 68 L N 2.178 123.425 121.223 0.040 0.000 2.046 68 L HA -0.237 4.128 4.340 0.042 0.000 0.208 68 L C 1.951 178.840 176.870 0.031 0.000 1.077 68 L CA 3.261 58.126 54.840 0.042 0.000 0.747 68 L CB -0.270 41.822 42.059 0.055 0.000 0.896 68 L HN 0.631 8.670 8.230 0.045 0.218 0.432 69 R N -1.243 119.272 120.500 0.025 0.000 2.075 69 R HA -0.263 4.088 4.340 0.018 0.000 0.232 69 R C 2.056 178.364 176.300 0.014 0.000 1.126 69 R CA 2.984 59.095 56.100 0.018 0.000 0.963 69 R CB -0.144 30.164 30.300 0.014 0.000 0.858 69 R HN -0.591 7.612 8.270 0.025 0.083 0.435 70 I N -1.208 119.371 120.570 0.015 0.000 2.226 70 I HA -0.270 3.905 4.170 0.009 0.000 0.245 70 I C 0.827 176.950 176.117 0.010 0.000 1.100 70 I CA 2.489 63.796 61.300 0.012 0.000 1.374 70 I CB 0.711 38.720 38.000 0.014 0.000 1.057 70 I HN 0.271 8.310 8.210 0.018 0.183 0.413 71 T N -0.473 114.088 114.554 0.012 0.000 2.833 71 T HA 0.005 4.358 4.350 0.005 0.000 0.292 71 T C -0.291 174.415 174.700 0.010 0.000 1.031 71 T CA -1.505 60.601 62.100 0.009 0.000 0.937 71 T CB 0.768 69.642 68.868 0.009 0.000 1.256 71 T HN -0.006 8.130 8.240 0.016 0.114 0.551 72 N N -0.957 117.747 118.700 0.008 0.000 2.279 72 N HA 0.109 4.856 4.740 0.011 0.000 0.226 72 N C 1.021 176.538 175.510 0.012 0.000 1.126 72 N CA -0.721 52.334 53.050 0.010 0.000 0.846 72 N CB -0.419 38.072 38.487 0.006 0.000 1.050 72 N HN 0.246 8.630 8.380 0.006 0.000 0.502 73 L N 0.243 121.474 121.223 0.014 0.000 2.056 73 L HA -0.136 4.210 4.340 0.009 0.000 0.207 73 L C 1.631 178.514 176.870 0.023 0.000 1.078 73 L CA 2.656 57.505 54.840 0.014 0.000 0.749 73 L CB -0.353 41.715 42.059 0.014 0.000 0.901 73 L HN 0.255 8.402 8.230 0.014 0.091 0.433 74 G N -2.164 106.657 108.800 0.035 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 0.042 0.000 0.222 74 G C 0.007 174.926 174.900 0.031 0.000 1.102 74 G CA 2.283 47.412 45.100 0.048 0.000 0.742 74 G HN -0.370 7.939 8.290 0.032 0.000 0.577 75 D N -0.712 119.698 120.400 0.016 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 -0.006 0.000 0.965 75 D CA 0.681 54.687 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 0.016 0.159 0.510 76 L N -0.621 120.582 121.223 -0.033 0.000 2.485 76 L HA -0.183 4.121 4.340 -0.060 0.000 0.275 76 L C -1.677 175.129 176.870 -0.107 0.000 1.207 76 L CA 1.001 55.782 54.840 -0.098 0.000 0.855 76 L CB 0.172 42.104 42.059 -0.211 0.000 1.114 76 L HN -0.169 7.882 8.230 -0.024 0.164 0.485 77 K N 0.335 120.684 120.400 -0.084 0.000 2.525 77 K HA 0.199 4.507 4.320 -0.020 0.000 0.254 77 K C -1.156 175.429 176.600 -0.025 0.000 0.934 77 K CA -1.497 54.769 56.287 -0.034 0.000 0.802 77 K CB 3.078 35.585 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 1.469 121.385 119.914 0.003 0.000 2.999 78 V HA -0.578 3.527 4.120 -0.026 0.000 0.307 78 V C 1.224 177.337 176.094 0.032 0.000 1.084 78 V CA 2.597 64.902 62.300 0.008 0.000 1.155 78 V CB -0.156 31.687 31.823 0.034 0.000 0.975 78 V HN 0.372 8.583 8.190 0.036 0.000 0.490 79 G N 4.160 112.983 108.800 0.039 0.000 2.225 79 G HA2 -0.478 3.555 3.960 0.122 0.000 0.254 79 G HA3 -0.478 3.538 3.960 0.094 0.000 0.254 79 G C -0.964 174.048 174.900 0.188 0.000 0.988 79 G CA -0.054 45.109 45.100 0.105 0.000 0.625 79 G HN 0.543 8.721 8.290 -0.000 0.112 0.527 80 D N -0.274 120.212 120.400 0.143 0.000 2.387 80 D HA 0.305 5.138 4.640 0.323 0.000 0.255 80 D C -1.743 174.730 176.300 0.289 0.000 1.081 80 D CA -1.925 52.221 54.000 0.242 0.000 0.994 80 D CB 2.053 42.919 40.800 0.112 0.000 1.127 80 D HN -0.624 7.675 8.370 0.062 0.109 0.513 81 W N -2.250 119.041 121.300 -0.015 0.000 2.762 81 W HA 0.747 5.543 4.660 -0.014 -0.144 0.355 81 W C -0.512 175.973 176.519 -0.056 0.000 1.124 81 W CA -1.305 56.026 57.345 -0.024 0.000 1.141 81 W CB 3.355 32.805 29.460 -0.017 0.000 1.432 81 W HN -0.083 8.362 8.180 0.441 0.000 0.586 82 V N -0.652 119.316 119.914 0.090 0.000 2.914 82 V HA 0.285 4.400 4.120 -0.008 0.000 0.314 82 V C -1.982 174.070 176.094 -0.070 0.000 1.084 82 V CA -2.899 59.364 62.300 -0.062 0.000 0.963 82 V CB 4.109 35.754 31.823 -0.296 0.000 1.025 82 V HN 1.006 9.184 8.190 0.073 0.055 0.432 83 N N 5.776 124.430 118.700 -0.076 0.000 2.402 83 N HA 0.058 4.889 4.740 -0.014 -0.099 0.252 83 N C -0.691 174.724 175.510 -0.158 0.000 1.118 83 N CA 0.076 53.088 53.050 -0.064 0.000 0.945 83 N CB -0.236 38.236 38.487 -0.024 0.000 1.147 83 N HN 0.400 8.740 8.380 -0.067 0.000 0.495 84 V N 1.148 120.963 119.914 -0.166 0.000 2.483 84 V HA 0.866 5.016 4.120 -0.284 -0.201 0.295 84 V C -1.384 174.649 176.094 -0.102 0.000 1.035 84 V CA -2.342 59.827 62.300 -0.220 0.000 0.896 84 V CB 2.214 33.875 31.823 -0.270 0.000 0.986 84 V HN 0.477 8.513 8.190 -0.093 0.098 0.447 85 E N 3.553 123.711 120.200 -0.071 0.000 2.314 85 E HA 0.408 4.723 4.350 -0.059 0.000 0.272 85 E C -1.468 175.117 176.600 -0.025 0.000 0.884 85 E CA -2.265 54.108 56.400 -0.045 0.000 0.753 85 E CB 4.129 33.813 29.700 -0.027 0.000 1.213 85 E HN -0.056 8.264 8.360 -0.068 0.000 0.432 86 R N 5.362 125.845 120.500 -0.029 0.000 2.340 86 R HA 0.097 4.443 4.340 0.009 0.000 0.300 86 R C -1.413 174.879 176.300 -0.014 0.000 1.069 86 R CA -0.123 55.969 56.100 -0.013 0.000 0.984 86 R CB 0.409 30.691 30.300 -0.030 0.000 1.003 86 R HN 0.014 8.257 8.270 -0.046 0.000 0.459 87 A N 3.882 126.699 122.820 -0.005 0.000 2.401 87 A HA 0.437 4.746 4.320 -0.018 0.000 0.310 87 A C -2.468 175.096 177.584 -0.034 0.000 1.075 87 A CA -1.097 50.932 52.037 -0.013 0.000 0.746 87 A CB 3.654 22.656 19.000 0.003 0.000 1.277 87 A HN 0.499 8.656 8.150 0.011 0.000 0.425 88 A N 0.944 123.729 122.820 -0.058 0.000 2.414 88 A HA 0.444 4.685 4.320 -0.132 0.000 0.306 88 A C 0.420 177.946 177.584 -0.097 0.000 1.054 88 A CA -0.905 51.056 52.037 -0.126 0.000 0.724 88 A CB 2.309 21.195 19.000 -0.189 0.000 1.267 88 A HN 0.068 8.192 8.150 -0.044 0.000 0.418 89 K N 0.196 120.539 120.400 -0.096 0.000 2.103 89 K HA -0.061 4.304 4.320 0.075 0.000 0.204 89 K C 0.208 176.908 176.600 0.167 0.000 1.052 89 K CA 1.440 57.774 56.287 0.079 0.000 0.945 89 K CB 0.164 32.800 32.500 0.226 0.000 0.722 89 K HN 0.517 8.672 8.250 -0.158 0.000 0.443 90 F N -4.825 115.132 119.950 0.011 0.000 2.645 90 F HA 0.269 4.802 4.527 0.011 0.000 0.310 90 F C -2.140 173.666 175.800 0.010 0.000 1.102 90 F CA -1.050 56.956 58.000 0.010 0.000 0.952 90 F CB 2.000 41.005 39.000 0.008 0.000 1.326 90 F HN -0.619 7.281 8.300 -0.665 0.000 0.456 91 S N -0.329 115.448 115.700 0.129 0.000 2.607 91 S HA 0.104 4.529 4.470 -0.075 0.000 0.273 91 S C -0.424 174.246 174.600 0.117 0.000 1.148 91 S CA -0.643 57.573 58.200 0.028 0.000 0.833 91 S CB 2.181 65.364 63.200 -0.029 0.000 1.130 91 S HN 0.014 8.459 8.310 0.225 0.000 0.470 92 D N 2.515 122.964 120.400 0.081 0.000 2.117 92 D HA -0.153 4.546 4.640 0.099 0.000 0.198 92 D C 0.200 176.532 176.300 0.053 0.000 0.982 92 D CA 2.228 56.274 54.000 0.076 0.000 0.828 92 D CB 0.160 40.992 40.800 0.054 0.000 0.967 92 D HN 0.265 8.662 8.370 0.045 0.000 0.464 93 E N -0.301 119.921 120.200 0.036 0.000 2.354 93 E HA 0.121 4.487 4.350 0.027 0.000 0.252 93 E C 0.396 177.014 176.600 0.031 0.000 1.330 93 E CA -1.087 55.329 56.400 0.027 0.000 1.658 93 E CB -0.539 29.170 29.700 0.015 0.000 1.460 93 E HN -0.441 7.936 8.360 0.028 0.000 0.435 94 I N -0.843 119.754 120.570 0.044 0.000 2.252 94 I HA -0.181 4.014 4.170 0.041 0.000 0.245 94 I C 1.156 177.299 176.117 0.043 0.000 1.102 94 I CA 0.357 61.685 61.300 0.047 0.000 1.385 94 I CB -0.110 37.929 38.000 0.065 0.000 1.064 94 I HN -0.818 7.338 8.210 0.054 0.087 0.414 95 G N 1.011 109.835 108.800 0.041 0.000 2.317 95 G HA2 -0.251 3.736 3.960 0.045 0.000 0.286 95 G HA3 -0.251 3.729 3.960 0.035 0.000 0.286 95 G C 0.224 175.153 174.900 0.048 0.000 0.839 95 G CA 0.427 45.552 45.100 0.042 0.000 1.389 95 G HN -0.211 8.103 8.290 0.041 0.000 0.344 96 G N 2.358 111.196 108.800 0.063 0.000 2.569 96 G HA2 -0.114 3.884 3.960 0.065 0.000 0.249 96 G HA3 -0.114 3.895 3.960 0.082 0.000 0.249 96 G C -0.895 174.095 174.900 0.150 0.000 1.216 96 G CA -0.044 45.106 45.100 0.083 0.000 0.845 96 G HN -0.070 8.256 8.290 0.059 0.000 0.568 97 H N 0.000 119.074 119.070 0.007 0.000 2.539 97 H HA 0.000 4.558 4.556 0.004 0.000 0.296 97 H CA 0.000 56.051 56.048 0.005 0.000 1.023 97 H CB 0.000 29.765 29.762 0.006 0.000 1.292 97 H HN 0.000 8.361 8.280 0.135 0.000 0.496