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 1uwo_1_A DATA FIRST_RESID 1 DATA SEQUENCE SELEKAMVAL IDVFHQYSGR EGDKHKLKKS ELKELINNEL SHFLEEIKEQ DATA SEQUENCE EVVDKVMETL DNDGDGECDF QEFMAFVAMV TTACHEFFEH E 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 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 1 S C 0.000 174.596 174.600 -0.007 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 2 E N 2.360 122.553 120.200 -0.012 0.000 2.016 2 E HA -0.119 4.223 4.350 -0.013 0.000 0.190 2 E C 1.101 177.692 176.600 -0.015 0.000 0.985 2 E CA 3.052 59.443 56.400 -0.015 0.000 0.802 2 E CB -0.149 29.538 29.700 -0.022 0.000 0.762 2 E HN 0.428 8.780 8.360 -0.013 0.000 0.448 3 L N -1.635 119.576 121.223 -0.019 0.000 2.291 3 L HA -0.163 4.163 4.340 -0.023 0.000 0.214 3 L C 2.134 178.998 176.870 -0.010 0.000 1.120 3 L CA 2.171 56.998 54.840 -0.021 0.000 0.799 3 L CB -0.759 41.283 42.059 -0.029 0.000 0.925 3 L HN -0.086 8.132 8.230 -0.021 0.000 0.446 4 E N -0.032 120.163 120.200 -0.007 0.000 2.007 4 E HA -0.405 3.943 4.350 -0.003 0.000 0.194 4 E C 2.364 178.971 176.600 0.012 0.000 0.999 4 E CA 3.583 59.983 56.400 -0.000 0.000 0.811 4 E CB -0.463 29.236 29.700 -0.001 0.000 0.762 4 E HN 0.199 8.522 8.360 -0.010 0.031 0.450 5 K N -1.271 119.136 120.400 0.012 0.000 2.057 5 K HA -0.263 4.073 4.320 0.026 0.000 0.207 5 K C 2.258 178.878 176.600 0.033 0.000 1.049 5 K CA 2.941 59.241 56.287 0.021 0.000 0.931 5 K CB 0.005 32.515 32.500 0.015 0.000 0.714 5 K HN -0.626 7.627 8.250 0.006 0.000 0.440 6 A N -2.779 120.055 122.820 0.024 0.000 2.121 6 A HA -0.153 4.195 4.320 0.046 0.000 0.218 6 A C 2.034 179.656 177.584 0.063 0.000 1.154 6 A CA 2.639 54.697 52.037 0.035 0.000 0.679 6 A CB -0.779 18.224 19.000 0.005 0.000 0.795 6 A HN -0.329 7.828 8.150 0.011 0.000 0.458 7 M N -1.196 118.434 119.600 0.051 0.000 2.193 7 M HA -0.346 4.190 4.480 0.092 0.000 0.265 7 M C 1.896 178.261 176.300 0.107 0.000 1.071 7 M CA 4.001 59.343 55.300 0.070 0.000 1.140 7 M CB 0.498 33.110 32.600 0.020 0.000 1.369 7 M HN -0.472 7.653 8.290 0.031 0.184 0.423 8 V N -0.877 119.086 119.914 0.082 0.000 2.427 8 V HA -0.447 3.731 4.120 0.096 0.000 0.248 8 V C 1.711 177.877 176.094 0.120 0.000 1.051 8 V CA 3.124 65.479 62.300 0.092 0.000 1.048 8 V CB -1.448 30.414 31.823 0.065 0.000 0.666 8 V HN -0.464 7.761 8.190 0.059 0.000 0.456 9 A N -0.563 122.329 122.820 0.118 0.000 1.831 9 A HA -0.175 4.216 4.320 0.119 0.000 0.213 9 A C 1.868 179.575 177.584 0.205 0.000 1.223 9 A CA 2.940 55.057 52.037 0.134 0.000 0.604 9 A CB -0.684 18.381 19.000 0.109 0.000 0.878 9 A HN -0.456 7.753 8.150 0.099 0.000 0.450 10 L N -1.793 119.582 121.223 0.255 0.000 2.064 10 L HA -0.489 4.155 4.340 0.507 0.000 0.216 10 L C 2.570 179.784 176.870 0.574 0.000 1.077 10 L CA 3.614 58.740 54.840 0.476 0.000 0.766 10 L CB -0.136 42.149 42.059 0.377 0.000 0.890 10 L HN -0.481 7.863 8.230 0.190 0.000 0.435 11 I N -2.464 118.378 120.570 0.452 0.000 2.179 11 I HA -0.599 3.980 4.170 0.681 0.000 0.242 11 I C 1.468 177.662 176.117 0.129 0.000 1.088 11 I CA 4.312 65.872 61.300 0.434 0.000 1.357 11 I CB -0.541 37.678 38.000 0.366 0.000 1.051 11 I HN -0.268 8.146 8.210 0.355 0.008 0.409 12 D N -1.356 119.125 120.400 0.135 0.000 2.221 12 D HA -0.269 4.425 4.640 0.090 0.000 0.204 12 D C 2.080 178.407 176.300 0.044 0.000 0.982 12 D CA 3.237 57.289 54.000 0.087 0.000 0.857 12 D CB -0.254 40.605 40.800 0.098 0.000 0.934 12 D HN -0.241 8.147 8.370 0.172 0.085 0.475 13 V N -1.630 118.319 119.914 0.058 0.000 2.788 13 V HA -0.284 3.973 4.120 0.228 0.000 0.251 13 V C 1.198 177.181 176.094 -0.184 0.000 1.068 13 V CA 2.908 65.267 62.300 0.100 0.000 1.090 13 V CB -0.165 31.781 31.823 0.205 0.000 0.710 13 V HN -0.729 7.380 8.190 0.114 0.149 0.467 14 F N 2.620 122.085 119.950 -0.808 0.000 2.113 14 F HA -0.353 3.407 4.527 -1.278 0.000 0.297 14 F C 1.789 177.241 175.800 -0.581 0.000 1.103 14 F CA 3.672 60.972 58.000 -1.167 0.000 1.248 14 F CB 0.032 37.929 39.000 -1.837 0.000 0.999 14 F HN -0.440 7.461 8.300 -0.431 0.140 0.475 15 H N -1.340 117.471 119.070 -0.431 0.000 2.448 15 H HA 0.158 4.313 4.556 -0.669 0.000 0.292 15 H C 2.535 177.684 175.328 -0.299 0.000 1.035 15 H CA 1.235 57.018 56.048 -0.443 0.000 1.349 15 H CB -0.172 29.428 29.762 -0.269 0.000 1.425 15 H HN -0.460 7.568 8.280 -0.421 0.000 0.539 16 Q N 0.511 120.265 119.800 -0.077 0.000 1.967 16 Q HA -0.356 3.915 4.340 -0.113 0.000 0.202 16 Q C 2.203 178.089 176.000 -0.191 0.000 0.985 16 Q CA 3.502 59.233 55.803 -0.121 0.000 0.839 16 Q CB -0.186 28.487 28.738 -0.109 0.000 0.906 16 Q HN -0.293 7.942 8.270 -0.059 0.000 0.423 17 Y N -2.159 118.025 120.300 -0.193 0.000 2.165 17 Y HA -0.414 4.060 4.550 -0.127 0.000 0.286 17 Y C 2.647 178.410 175.900 -0.228 0.000 1.155 17 Y CA 3.359 61.349 58.100 -0.183 0.000 1.164 17 Y CB 0.054 38.401 38.460 -0.188 0.000 0.978 17 Y HN -0.307 8.058 8.280 0.141 0.000 0.513 18 S N -1.629 113.956 115.700 -0.192 0.000 2.442 18 S HA -0.226 4.231 4.470 -0.223 -0.121 0.236 18 S C 2.735 177.226 174.600 -0.183 0.000 1.007 18 S CA 2.203 60.236 58.200 -0.280 0.000 0.965 18 S CB -0.336 62.521 63.200 -0.571 0.000 0.773 18 S HN -0.372 7.778 8.310 -0.266 0.000 0.504 19 G N 2.192 110.894 108.800 -0.164 0.000 2.422 19 G HA2 -0.216 3.802 3.960 -0.116 0.000 0.218 19 G HA3 -0.216 3.669 3.960 -0.124 0.000 0.218 19 G C 0.417 175.256 174.900 -0.102 0.000 1.140 19 G CA 1.462 46.486 45.100 -0.125 0.000 0.775 19 G HN -0.126 7.881 8.290 -0.174 0.179 0.545 20 R N -1.428 119.009 120.500 -0.105 0.000 2.103 20 R HA -0.268 4.023 4.340 -0.082 0.000 0.242 20 R C 0.517 176.781 176.300 -0.060 0.000 1.142 20 R CA 0.978 57.030 56.100 -0.081 0.000 0.960 20 R CB -0.636 29.622 30.300 -0.069 0.000 0.858 20 R HN -0.403 7.667 8.270 -0.122 0.127 0.439 21 E N 0.780 120.943 120.200 -0.061 0.000 1.775 21 E HA -0.173 4.154 4.350 -0.038 0.000 0.266 21 E C 0.428 177.002 176.600 -0.045 0.000 1.191 21 E CA -0.557 55.815 56.400 -0.048 0.000 1.048 21 E CB -1.081 28.590 29.700 -0.049 0.000 1.081 21 E HN -0.765 7.545 8.360 -0.074 0.006 0.434 22 G N 7.572 116.348 108.800 -0.039 0.000 2.805 22 G HA2 -0.603 3.337 3.960 -0.033 0.000 0.360 22 G HA3 -0.603 3.340 3.960 -0.028 0.000 0.360 22 G C 0.148 175.025 174.900 -0.038 0.000 1.164 22 G CA 1.359 46.438 45.100 -0.034 0.000 0.954 22 G HN 0.165 8.408 8.290 -0.038 0.024 0.597 23 D N 3.413 123.794 120.400 -0.032 0.000 2.046 23 D HA -0.037 4.588 4.640 -0.025 0.000 0.249 23 D C -0.485 175.787 176.300 -0.046 0.000 1.228 23 D CA 0.710 54.694 54.000 -0.027 0.000 0.956 23 D CB 0.722 41.516 40.800 -0.010 0.000 1.278 23 D HN -0.218 8.136 8.370 -0.027 0.000 0.528 24 K N -5.839 114.540 120.400 -0.034 0.000 2.832 24 K HA 0.300 4.723 4.320 -0.140 -0.187 0.243 24 K C -1.649 174.860 176.600 -0.151 0.000 1.117 24 K CA 0.069 56.286 56.287 -0.115 0.000 1.068 24 K CB 0.545 32.959 32.500 -0.142 0.000 1.286 24 K HN 0.146 8.409 8.250 0.020 0.000 0.553 25 H N -1.043 117.880 119.070 -0.245 0.000 2.122 25 H HA 0.107 4.594 4.556 -0.114 0.000 0.141 25 H C -1.414 173.576 175.328 -0.564 0.000 0.900 25 H CA 1.533 57.431 56.048 -0.251 0.000 0.616 25 H CB 3.495 33.221 29.762 -0.060 0.000 0.582 25 H HN -0.017 8.164 8.280 -0.166 0.000 0.369 26 K N -2.537 117.725 120.400 -0.231 0.000 2.346 26 K HA 0.400 4.708 4.320 -0.236 -0.130 0.238 26 K C -1.794 174.682 176.600 -0.206 0.000 1.039 26 K CA -1.558 54.618 56.287 -0.186 0.000 0.861 26 K CB 2.967 35.480 32.500 0.023 0.000 1.278 26 K HN -0.329 7.854 8.250 -0.112 0.000 0.460 27 L N -1.795 119.361 121.223 -0.111 0.000 2.334 27 L HA 0.216 4.488 4.340 -0.115 0.000 0.276 27 L C -0.557 176.285 176.870 -0.047 0.000 1.014 27 L CA -0.942 53.842 54.840 -0.095 0.000 0.815 27 L CB 2.799 44.799 42.059 -0.098 0.000 1.268 27 L HN -0.042 8.250 8.230 -0.027 -0.079 0.428 28 K N 2.458 122.834 120.400 -0.041 0.000 2.229 28 K HA 0.222 4.684 4.320 -0.016 -0.151 0.247 28 K C 0.556 177.142 176.600 -0.023 0.000 1.117 28 K CA -1.335 54.938 56.287 -0.024 0.000 1.036 28 K CB -0.849 31.638 32.500 -0.021 0.000 1.654 28 K HN 0.475 8.796 8.250 -0.046 -0.098 0.405 29 K N 6.658 127.044 120.400 -0.023 0.000 8.933 29 K HA -0.611 3.693 4.320 -0.027 0.000 0.433 29 K C 0.241 176.822 176.600 -0.032 0.000 0.526 29 K CA 3.907 60.180 56.287 -0.023 0.000 1.517 29 K CB -1.615 30.880 32.500 -0.009 0.000 0.800 29 K HN 0.051 8.290 8.250 -0.019 0.000 1.082 30 S N -0.298 115.391 115.700 -0.018 0.000 2.407 30 S HA -0.358 4.106 4.470 -0.010 0.000 0.235 30 S C 1.997 176.588 174.600 -0.015 0.000 1.036 30 S CA 2.910 61.103 58.200 -0.012 0.000 1.013 30 S CB -0.423 62.776 63.200 -0.003 0.000 0.820 30 S HN 0.058 8.361 8.310 -0.012 -0.000 0.476 31 E N 0.724 120.912 120.200 -0.021 0.000 2.058 31 E HA -0.249 4.129 4.350 0.047 0.000 0.194 31 E C 2.350 178.906 176.600 -0.074 0.000 0.997 31 E CA 2.919 59.315 56.400 -0.007 0.000 0.801 31 E CB -0.462 29.225 29.700 -0.023 0.000 0.746 31 E HN -0.562 7.634 8.360 -0.025 0.150 0.450 32 L N -1.280 119.859 121.223 -0.141 0.000 1.989 32 L HA -0.460 3.633 4.340 -0.411 0.000 0.211 32 L C 1.819 178.539 176.870 -0.250 0.000 1.071 32 L CA 3.505 58.165 54.840 -0.299 0.000 0.749 32 L CB -0.594 41.285 42.059 -0.299 0.000 0.890 32 L HN -0.171 7.908 8.230 -0.105 0.087 0.431 33 K N -0.964 119.365 120.400 -0.119 0.000 2.089 33 K HA -0.532 3.776 4.320 -0.019 0.000 0.210 33 K C 2.082 178.671 176.600 -0.019 0.000 1.048 33 K CA 3.560 59.823 56.287 -0.040 0.000 0.926 33 K CB -0.344 32.151 32.500 -0.007 0.000 0.714 33 K HN -0.615 7.578 8.250 -0.094 0.000 0.448 34 E N -0.958 119.235 120.200 -0.011 0.000 2.033 34 E HA -0.369 4.028 4.350 0.079 0.000 0.199 34 E C 2.532 179.125 176.600 -0.011 0.000 1.011 34 E CA 3.555 59.991 56.400 0.060 0.000 0.815 34 E CB -0.158 29.653 29.700 0.184 0.000 0.755 34 E HN -0.574 7.688 8.360 -0.018 0.087 0.451 35 L N -1.208 119.861 121.223 -0.256 0.000 2.043 35 L HA -0.409 3.571 4.340 -0.600 0.000 0.212 35 L C 2.273 179.152 176.870 0.015 0.000 1.075 35 L CA 3.457 58.062 54.840 -0.391 0.000 0.752 35 L CB -0.049 41.706 42.059 -0.507 0.000 0.891 35 L HN -0.661 7.395 8.230 -0.291 0.000 0.432 36 I N -3.561 117.069 120.570 0.100 0.000 2.286 36 I HA -0.571 3.872 4.170 0.455 0.000 0.248 36 I C 0.562 176.771 176.117 0.154 0.000 1.115 36 I CA 3.785 65.248 61.300 0.272 0.000 1.392 36 I CB -0.234 37.919 38.000 0.255 0.000 1.065 36 I HN -0.051 8.050 8.210 -0.034 0.089 0.418 37 N N -2.908 115.852 118.700 0.099 0.000 2.335 37 N HA -0.107 4.680 4.740 0.078 0.000 0.197 37 N C 1.499 177.070 175.510 0.102 0.000 1.045 37 N CA 1.408 54.508 53.050 0.084 0.000 0.928 37 N CB 0.274 38.797 38.487 0.060 0.000 1.118 37 N HN -0.530 7.778 8.380 0.075 0.117 0.471 38 N N -1.362 117.408 118.700 0.118 0.000 2.242 38 N HA -0.287 4.534 4.740 0.135 0.000 0.191 38 N C 0.776 176.388 175.510 0.169 0.000 1.005 38 N CA 2.731 55.877 53.050 0.160 0.000 0.877 38 N CB -0.269 38.371 38.487 0.255 0.000 0.983 38 N HN -0.087 8.361 8.380 0.112 0.000 0.439 39 E N -3.578 116.708 120.200 0.143 0.000 2.288 39 E HA 0.054 4.498 4.350 0.157 0.000 0.200 39 E C 0.227 176.915 176.600 0.146 0.000 0.880 39 E CA 0.651 57.138 56.400 0.144 0.000 0.971 39 E CB 1.136 30.907 29.700 0.117 0.000 0.954 39 E HN -0.448 7.936 8.360 0.116 0.045 0.489 40 L N 1.567 122.880 121.223 0.150 0.000 2.828 40 L HA 0.176 4.618 4.340 0.170 0.000 0.233 40 L C -0.898 176.054 176.870 0.137 0.000 1.250 40 L CA -1.097 53.839 54.840 0.159 0.000 1.125 40 L CB -1.097 41.059 42.059 0.161 0.000 1.432 40 L HN -0.446 7.766 8.230 0.150 0.108 0.444 41 S N -0.962 114.815 115.700 0.129 0.000 2.593 41 S HA 0.104 4.588 4.470 0.024 0.000 0.236 41 S C -0.251 174.326 174.600 -0.037 0.000 0.991 41 S CA 0.496 58.721 58.200 0.041 0.000 0.963 41 S CB 0.292 63.507 63.200 0.024 0.000 0.865 41 S HN -0.412 7.945 8.310 0.165 0.052 0.488 42 H N 1.260 120.374 119.070 0.074 0.000 2.179 42 H HA 0.002 4.578 4.556 0.033 0.000 0.246 42 H C 0.282 175.655 175.328 0.076 0.000 0.904 42 H CA 1.683 57.770 56.048 0.065 0.000 1.113 42 H CB 1.349 31.160 29.762 0.082 0.000 1.396 42 H HN -0.473 7.877 8.280 0.232 0.069 0.484 43 F N 0.365 120.391 119.950 0.126 0.000 2.134 43 F HA -0.240 4.307 4.527 0.032 0.000 0.299 43 F C -0.648 175.148 175.800 -0.007 0.000 1.097 43 F CA 2.136 60.158 58.000 0.036 0.000 1.264 43 F CB 0.749 39.755 39.000 0.011 0.000 1.001 43 F HN -0.135 8.414 8.300 0.415 0.000 0.479 44 L N -7.177 114.050 121.223 0.008 0.000 2.356 44 L HA 0.304 4.520 4.340 -0.289 -0.049 0.264 44 L C -0.988 175.832 176.870 -0.083 0.000 1.029 44 L CA -1.037 53.736 54.840 -0.112 0.000 0.897 44 L CB -0.811 41.268 42.059 0.033 0.000 1.256 44 L HN -0.557 7.784 8.230 0.184 0.000 0.444 45 E N 1.671 121.787 120.200 -0.141 0.000 2.476 45 E HA -0.102 4.191 4.350 -0.096 0.000 0.191 45 E C -0.199 176.315 176.600 -0.142 0.000 1.064 45 E CA 0.459 56.784 56.400 -0.125 0.000 0.866 45 E CB -0.167 29.450 29.700 -0.139 0.000 0.952 45 E HN 0.438 8.683 8.360 -0.191 0.000 0.492 46 E N -1.342 118.751 120.200 -0.178 0.000 4.428 46 E HA -0.195 3.995 4.350 -0.267 0.000 0.575 46 E C 0.133 176.653 176.600 -0.134 0.000 0.701 46 E CA 0.250 56.508 56.400 -0.237 0.000 3.828 46 E CB 0.363 29.830 29.700 -0.388 0.000 2.242 46 E HN -0.242 7.912 8.360 -0.176 0.100 0.355 47 I N -2.795 117.713 120.570 -0.102 0.000 8.161 47 I HA -0.505 3.675 4.170 0.017 0.000 0.275 47 I C 0.906 177.002 176.117 -0.035 0.000 2.182 47 I CA 1.706 62.993 61.300 -0.022 0.000 1.842 47 I CB -0.847 37.157 38.000 0.007 0.000 3.633 47 I HN -0.046 8.076 8.210 -0.146 0.000 0.357 48 K N -3.856 116.534 120.400 -0.016 0.000 3.695 48 K HA -0.380 3.931 4.320 -0.015 0.000 0.416 48 K C -0.424 176.171 176.600 -0.008 0.000 0.459 48 K CA 2.130 58.405 56.287 -0.020 0.000 1.825 48 K CB -1.386 31.090 32.500 -0.041 0.000 0.891 48 K HN 0.410 8.659 8.250 -0.002 0.000 0.469 49 E N -1.709 118.489 120.200 -0.003 0.000 2.548 49 E HA 0.070 4.423 4.350 0.006 0.000 0.206 49 E C -1.299 175.317 176.600 0.027 0.000 1.005 49 E CA -0.828 55.578 56.400 0.009 0.000 0.951 49 E CB 0.806 30.511 29.700 0.008 0.000 1.035 49 E HN -0.352 8.066 8.360 -0.008 -0.063 0.470 50 Q N -3.438 116.382 119.800 0.033 0.000 2.418 50 Q HA -0.135 4.234 4.340 0.050 0.000 0.293 50 Q C -1.419 174.627 176.000 0.076 0.000 1.398 50 Q CA 0.498 56.331 55.803 0.049 0.000 0.720 50 Q CB -1.485 27.276 28.738 0.039 0.000 1.100 50 Q HN -0.114 8.097 8.270 0.025 0.074 0.381 51 E N -0.828 119.432 120.200 0.101 0.000 2.048 51 E HA -0.080 4.370 4.350 0.166 0.000 0.193 51 E C 0.860 177.567 176.600 0.180 0.000 0.956 51 E CA 2.368 58.874 56.400 0.176 0.000 0.846 51 E CB 0.245 30.098 29.700 0.254 0.000 0.827 51 E HN -0.074 8.334 8.360 0.080 0.000 0.466 52 V N -0.390 119.636 119.914 0.187 0.000 3.174 52 V HA -0.056 4.173 4.120 0.181 0.000 0.254 52 V C 1.339 177.540 176.094 0.178 0.000 1.120 52 V CA 2.671 65.085 62.300 0.190 0.000 1.114 52 V CB -0.251 31.697 31.823 0.207 0.000 0.756 52 V HN -0.230 8.061 8.190 0.168 0.000 0.467 53 V N 0.265 120.263 119.914 0.140 0.000 2.548 53 V HA -0.304 3.890 4.120 0.124 0.000 0.249 53 V C 1.501 177.642 176.094 0.078 0.000 1.055 53 V CA 4.015 66.378 62.300 0.105 0.000 1.065 53 V CB -0.823 31.042 31.823 0.070 0.000 0.681 53 V HN -0.038 8.197 8.190 0.125 0.030 0.462 54 D N -1.962 118.485 120.400 0.079 0.000 2.259 54 D HA -0.072 4.597 4.640 0.048 0.000 0.216 54 D C 2.044 178.385 176.300 0.069 0.000 0.961 54 D CA 2.735 56.772 54.000 0.061 0.000 0.878 54 D CB 0.088 40.920 40.800 0.054 0.000 1.009 54 D HN 0.088 8.494 8.370 0.089 0.019 0.490 55 K N -0.630 119.822 120.400 0.086 0.000 2.097 55 K HA -0.234 4.125 4.320 0.066 0.000 0.206 55 K C 2.110 178.768 176.600 0.096 0.000 1.049 55 K CA 2.714 59.051 56.287 0.083 0.000 0.933 55 K CB 0.116 32.670 32.500 0.090 0.000 0.717 55 K HN -0.622 7.687 8.250 0.099 0.000 0.442 56 V N -2.474 117.516 119.914 0.126 0.000 2.233 56 V HA -0.476 3.747 4.120 0.172 0.000 0.247 56 V C 1.691 177.845 176.094 0.100 0.000 1.050 56 V CA 3.256 65.648 62.300 0.154 0.000 1.010 56 V CB -1.054 30.898 31.823 0.215 0.000 0.637 56 V HN -0.268 7.888 8.190 0.136 0.116 0.444 57 M N -2.370 117.271 119.600 0.068 0.000 2.252 57 M HA -0.444 4.061 4.480 0.041 0.000 0.257 57 M C 2.279 178.611 176.300 0.052 0.000 1.077 57 M CA 2.265 57.594 55.300 0.047 0.000 1.066 57 M CB -1.625 30.995 32.600 0.034 0.000 1.380 57 M HN -0.265 8.064 8.290 0.065 0.000 0.412 58 E N -1.966 118.268 120.200 0.057 0.000 2.015 58 E HA -0.258 4.118 4.350 0.042 0.000 0.191 58 E C 1.322 177.955 176.600 0.055 0.000 0.991 58 E CA 2.851 59.281 56.400 0.050 0.000 0.802 58 E CB -0.079 29.650 29.700 0.048 0.000 0.759 58 E HN -0.337 7.896 8.360 0.064 0.165 0.447 59 T N -1.041 113.554 114.554 0.068 0.000 2.755 59 T HA -0.145 4.239 4.350 0.056 0.000 0.251 59 T C 1.447 176.197 174.700 0.083 0.000 1.044 59 T CA 2.949 65.090 62.100 0.070 0.000 1.154 59 T CB 0.018 68.931 68.868 0.075 0.000 0.866 59 T HN -0.806 7.479 8.240 0.076 0.000 0.416 60 L N -0.967 120.321 121.223 0.109 0.000 2.123 60 L HA -0.329 4.094 4.340 0.138 0.000 0.217 60 L C -0.484 176.439 176.870 0.090 0.000 1.081 60 L CA 3.179 58.090 54.840 0.118 0.000 0.772 60 L CB -0.109 42.017 42.059 0.112 0.000 0.890 60 L HN -0.352 7.883 8.230 0.124 0.070 0.437 61 D N -4.408 116.035 120.400 0.071 0.000 2.422 61 D HA -0.004 4.676 4.640 0.067 0.000 0.227 61 D C -0.734 175.600 176.300 0.057 0.000 1.190 61 D CA 0.061 54.098 54.000 0.061 0.000 0.905 61 D CB 0.306 41.135 40.800 0.048 0.000 1.034 61 D HN -0.702 7.594 8.370 0.069 0.115 0.507 62 N N 3.759 122.496 118.700 0.062 0.000 2.214 62 N HA 0.104 4.872 4.740 0.046 0.000 0.214 62 N C -0.780 174.760 175.510 0.050 0.000 1.132 62 N CA -0.185 52.896 53.050 0.053 0.000 0.856 62 N CB 0.654 39.174 38.487 0.056 0.000 1.020 62 N HN -0.072 8.351 8.380 0.072 0.000 0.509 63 D N -1.410 119.021 120.400 0.052 0.000 2.461 63 D HA 0.197 4.863 4.640 0.043 0.000 0.266 63 D C -0.261 176.062 176.300 0.038 0.000 1.085 63 D CA 0.256 54.284 54.000 0.047 0.000 0.887 63 D CB 1.537 42.371 40.800 0.056 0.000 1.309 63 D HN -0.641 7.694 8.370 0.055 0.069 0.498 64 G N -0.241 108.582 108.800 0.038 0.000 2.940 64 G HA2 -0.312 3.844 3.960 0.030 0.000 0.273 64 G HA3 -0.312 3.664 3.960 0.028 0.000 0.273 64 G C -0.793 174.124 174.900 0.029 0.000 1.030 64 G CA 0.298 45.417 45.100 0.031 0.000 1.066 64 G HN -0.662 7.847 8.290 0.043 -0.193 0.466 65 D N 0.730 121.147 120.400 0.028 0.000 1.490 65 D HA -0.075 4.577 4.640 0.020 0.000 0.826 65 D C 0.461 176.774 176.300 0.022 0.000 0.451 65 D CA 0.349 54.364 54.000 0.024 0.000 1.354 65 D CB 0.838 41.654 40.800 0.028 0.000 1.048 65 D HN -0.120 8.396 8.370 0.030 -0.128 0.389 66 G N -0.772 108.044 108.800 0.026 0.000 2.231 66 G HA2 -0.347 3.625 3.960 0.020 0.000 0.206 66 G HA3 -0.347 3.622 3.960 0.014 0.000 0.206 66 G C -1.430 173.484 174.900 0.023 0.000 0.996 66 G CA 0.091 45.204 45.100 0.020 0.000 0.645 66 G HN -0.483 7.968 8.290 0.033 -0.141 0.498 67 E N 0.902 121.123 120.200 0.034 0.000 2.052 67 E HA 0.294 4.773 4.350 0.024 -0.115 0.283 67 E C -0.559 176.088 176.600 0.078 0.000 1.071 67 E CA -1.069 55.356 56.400 0.042 0.000 0.851 67 E CB -0.369 29.359 29.700 0.045 0.000 1.066 67 E HN -0.400 7.911 8.360 0.035 0.070 0.396 68 C N 5.492 124.841 119.300 0.081 0.000 2.662 68 C HA -0.158 4.381 4.460 0.132 0.000 0.420 68 C C -0.911 174.255 174.990 0.294 0.000 1.314 68 C CA 0.904 60.012 59.018 0.151 0.000 1.963 68 C CB 0.638 28.456 27.740 0.129 0.000 2.686 68 C HN 0.093 8.403 8.230 0.042 -0.055 0.609 69 D N 0.095 120.684 120.400 0.315 0.000 2.414 69 D HA 0.199 5.252 4.640 0.689 0.000 0.241 69 D C 0.567 176.940 176.300 0.122 0.000 1.008 69 D CA -0.929 53.322 54.000 0.420 0.000 1.001 69 D CB 3.843 44.800 40.800 0.262 0.000 1.277 69 D HN -0.371 8.133 8.370 0.224 0.000 0.538 70 F N 1.140 120.923 119.950 -0.279 0.000 2.091 70 F HA -0.521 2.905 4.527 -1.836 0.000 0.299 70 F C 2.002 177.647 175.800 -0.257 0.000 1.103 70 F CA 5.218 62.732 58.000 -0.810 0.000 1.228 70 F CB 0.339 39.069 39.000 -0.449 0.000 0.984 70 F HN 0.481 8.955 8.300 0.290 0.000 0.477 71 Q N -3.508 116.377 119.800 0.142 0.000 2.133 71 Q HA -0.410 3.983 4.340 0.089 0.000 0.208 71 Q C 2.371 178.426 176.000 0.092 0.000 0.991 71 Q CA 3.789 59.653 55.803 0.102 0.000 0.867 71 Q CB -0.702 28.090 28.738 0.089 0.000 0.911 71 Q HN 0.446 8.819 8.270 0.173 0.000 0.417 72 E N -1.751 118.515 120.200 0.109 0.000 2.216 72 E HA -0.207 4.219 4.350 0.127 0.000 0.192 72 E C 1.771 178.496 176.600 0.208 0.000 0.988 72 E CA 2.284 58.769 56.400 0.143 0.000 0.834 72 E CB -0.950 28.838 29.700 0.147 0.000 0.772 72 E HN -0.308 8.018 8.360 0.112 0.100 0.479 73 F N 2.023 121.941 119.950 -0.052 0.000 2.046 73 F HA -0.360 4.215 4.527 0.081 0.000 0.297 73 F C 1.218 177.092 175.800 0.123 0.000 1.123 73 F CA 2.215 60.192 58.000 -0.039 0.000 1.199 73 F CB -0.043 38.624 39.000 -0.554 0.000 0.972 73 F HN -0.771 7.428 8.300 0.084 0.151 0.474 74 M N -1.020 118.421 119.600 -0.265 0.000 2.099 74 M HA -0.467 3.620 4.480 -0.655 0.000 0.262 74 M C 1.813 178.012 176.300 -0.168 0.000 1.067 74 M CA 3.867 58.952 55.300 -0.359 0.000 1.124 74 M CB 0.102 32.596 32.600 -0.177 0.000 1.353 74 M HN -0.491 7.791 8.290 -0.013 0.000 0.410 75 A N -1.623 121.173 122.820 -0.041 0.000 2.084 75 A HA -0.308 3.989 4.320 -0.039 0.000 0.221 75 A C 1.661 179.261 177.584 0.027 0.000 1.161 75 A CA 2.796 54.831 52.037 -0.004 0.000 0.653 75 A CB -1.187 17.838 19.000 0.041 0.000 0.802 75 A HN -0.405 7.742 8.150 -0.006 0.000 0.457 76 F N -0.013 119.901 119.950 -0.060 0.000 2.053 76 F HA -0.315 4.217 4.527 0.009 0.000 0.292 76 F C 0.894 176.664 175.800 -0.050 0.000 1.125 76 F CA 2.701 60.688 58.000 -0.021 0.000 1.193 76 F CB 0.206 39.225 39.000 0.030 0.000 0.996 76 F HN -0.397 7.768 8.300 0.174 0.239 0.470 77 V N -0.977 118.424 119.914 -0.855 0.000 2.660 77 V HA -0.543 2.815 4.120 -1.270 0.000 0.257 77 V C 2.309 178.126 176.094 -0.462 0.000 1.088 77 V CA 2.661 64.448 62.300 -0.856 0.000 1.106 77 V CB -1.857 29.654 31.823 -0.521 0.000 0.686 77 V HN -0.538 7.431 8.190 -0.369 0.000 0.481 78 A N -0.166 122.471 122.820 -0.305 0.000 1.858 78 A HA -0.292 3.932 4.320 -0.159 0.000 0.216 78 A C 1.793 179.298 177.584 -0.131 0.000 1.190 78 A CA 3.295 55.229 52.037 -0.171 0.000 0.617 78 A CB -0.775 18.162 19.000 -0.105 0.000 0.827 78 A HN 0.008 7.914 8.150 -0.282 0.075 0.443 79 M N -1.929 117.601 119.600 -0.117 0.000 2.074 79 M HA -0.357 4.119 4.480 -0.008 0.000 0.258 79 M C 2.273 178.541 176.300 -0.052 0.000 1.083 79 M CA 3.405 58.681 55.300 -0.041 0.000 1.128 79 M CB -0.281 32.329 32.600 0.017 0.000 1.301 79 M HN -0.654 7.562 8.290 -0.124 0.000 0.417 80 V N -5.435 114.395 119.914 -0.141 0.000 2.511 80 V HA -0.357 3.790 4.120 0.046 0.000 0.257 80 V C 1.145 177.222 176.094 -0.029 0.000 1.088 80 V CA 2.731 64.975 62.300 -0.095 0.000 1.098 80 V CB -1.677 29.971 31.823 -0.291 0.000 0.674 80 V HN -0.299 7.767 8.190 -0.207 0.000 0.470 81 T N 0.180 114.674 114.554 -0.100 0.000 2.684 81 T HA -0.044 4.318 4.350 0.019 0.000 0.253 81 T C 1.650 176.426 174.700 0.128 0.000 1.057 81 T CA 4.026 66.114 62.100 -0.021 0.000 1.162 81 T CB 0.216 69.005 68.868 -0.133 0.000 0.868 81 T HN -0.517 7.463 8.240 -0.197 0.142 0.409 82 T N 2.430 117.032 114.554 0.080 0.000 2.809 82 T HA -0.244 4.245 4.350 0.230 0.000 0.260 82 T C 1.326 176.135 174.700 0.183 0.000 1.039 82 T CA 3.386 65.574 62.100 0.148 0.000 1.141 82 T CB -0.135 68.772 68.868 0.066 0.000 0.869 82 T HN -0.358 7.886 8.240 0.007 0.000 0.437 83 A N 1.403 124.294 122.820 0.119 0.000 1.929 83 A HA -0.414 3.973 4.320 0.111 0.000 0.221 83 A C 1.750 179.468 177.584 0.224 0.000 1.211 83 A CA 3.238 55.355 52.037 0.133 0.000 0.657 83 A CB -1.391 17.667 19.000 0.096 0.000 0.827 83 A HN 0.172 8.294 8.150 0.068 0.069 0.462 84 C N -2.571 116.876 119.300 0.246 0.000 2.432 84 C HA -0.332 4.351 4.460 0.371 0.000 0.277 84 C C 2.432 177.638 174.990 0.359 0.000 1.249 84 C CA 3.323 62.518 59.018 0.295 0.000 1.725 84 C CB -1.709 26.155 27.740 0.208 0.000 2.028 84 C HN -0.576 7.669 8.230 0.196 0.102 0.477 85 H N -0.031 119.200 119.070 0.269 0.000 2.561 85 H HA -0.140 4.588 4.556 0.286 0.000 0.278 85 H C 2.133 177.642 175.328 0.301 0.000 1.014 85 H CA 1.622 57.837 56.048 0.278 0.000 1.211 85 H CB -0.605 29.308 29.762 0.251 0.000 1.365 85 H HN -0.492 7.970 8.280 0.430 0.077 0.594 86 E N -0.293 120.141 120.200 0.390 0.000 2.299 86 E HA -0.151 4.337 4.350 0.229 0.000 0.193 86 E C 0.900 177.674 176.600 0.291 0.000 0.998 86 E CA 1.073 57.633 56.400 0.266 0.000 0.851 86 E CB -0.701 29.091 29.700 0.153 0.000 0.795 86 E HN -0.251 8.106 8.360 0.353 0.215 0.492 87 F N -1.230 118.836 119.950 0.193 0.000 2.214 87 F HA -0.354 4.192 4.527 0.031 0.000 0.302 87 F C 1.129 176.922 175.800 -0.012 0.000 1.063 87 F CA 3.182 61.209 58.000 0.044 0.000 1.319 87 F CB 0.088 39.051 39.000 -0.062 0.000 1.046 87 F HN -0.537 7.912 8.300 0.496 0.149 0.505 88 F N -2.636 117.472 119.950 0.263 0.000 2.098 88 F HA -0.183 4.447 4.527 0.171 0.000 0.294 88 F C 0.196 176.067 175.800 0.118 0.000 1.107 88 F CA 2.739 60.843 58.000 0.173 0.000 1.234 88 F CB 0.413 39.508 39.000 0.159 0.000 1.002 88 F HN -0.856 7.797 8.300 0.662 0.044 0.472 89 E N -1.685 118.696 120.200 0.302 0.000 2.227 89 E HA -0.015 4.436 4.350 0.168 0.000 0.282 89 E C -1.344 175.357 176.600 0.168 0.000 1.015 89 E CA -0.384 56.123 56.400 0.178 0.000 0.823 89 E CB 0.844 30.611 29.700 0.112 0.000 1.081 89 E HN -0.638 7.925 8.360 0.339 0.000 0.396 90 H N 4.424 123.495 119.070 0.003 0.000 3.013 90 H HA 0.218 4.742 4.556 -0.053 0.000 0.326 90 H C -1.025 174.287 175.328 -0.027 0.000 0.973 90 H CA -0.721 55.303 56.048 -0.040 0.000 1.369 90 H CB 1.583 31.298 29.762 -0.078 0.000 1.598 90 H HN 0.336 8.709 8.280 0.156 0.000 0.518 91 E N 0.000 120.033 120.200 -0.278 0.000 2.725 91 E HA 0.000 4.300 4.350 -0.083 0.000 0.291 91 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 91 E CB 0.000 29.600 29.700 -0.167 0.000 0.812 91 E HN 0.000 8.134 8.360 -0.377 0.000 0.440