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 2jz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGEIGFIIKE GDEVADVTIF AETKDALESE LAKYIELAKS VCAGVEYNVS DATA SEQUENCE ELTEESKELT ARFKFEVSAE KLIFELKTRS LARLEHHHHH H 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 A HA 0.000 4.335 4.320 0.025 0.000 0.244 1 A C 0.000 177.598 177.584 0.023 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 G N -0.828 107.989 108.800 0.028 0.000 2.736 2 G HA2 0.067 4.040 3.960 0.021 0.000 0.229 2 G HA3 0.067 4.043 3.960 0.025 0.000 0.229 2 G C -1.510 173.411 174.900 0.035 0.000 1.380 2 G CA -0.297 44.819 45.100 0.027 0.000 1.040 2 G HN 0.121 8.431 8.290 0.033 0.000 0.568 3 E N -0.353 119.866 120.200 0.031 0.000 2.200 3 E HA 0.210 4.588 4.350 0.046 0.000 0.283 3 E C -0.692 175.937 176.600 0.048 0.000 1.015 3 E CA -0.559 55.863 56.400 0.038 0.000 0.819 3 E CB 0.414 30.128 29.700 0.024 0.000 1.081 3 E HN -0.096 8.279 8.360 0.024 0.000 0.397 4 I N 4.459 125.079 120.570 0.083 0.000 2.910 4 I HA 0.240 4.438 4.170 0.047 0.000 0.310 4 I C 0.906 177.050 176.117 0.046 0.000 1.043 4 I CA -1.481 59.879 61.300 0.100 0.000 1.053 4 I CB 1.880 40.039 38.000 0.266 0.000 1.242 4 I HN 0.181 8.450 8.210 0.097 0.000 0.452 5 G N 2.346 111.074 108.800 -0.121 0.000 3.458 5 G HA2 0.109 4.005 3.960 -0.106 0.000 0.256 5 G HA3 0.109 3.914 3.960 -0.258 0.000 0.256 5 G C -1.610 173.046 174.900 -0.406 0.000 0.938 5 G CA -0.160 44.809 45.100 -0.219 0.000 1.890 5 G HN 0.285 8.479 8.290 -0.160 0.000 0.639 6 F N -1.295 118.638 119.950 -0.029 0.000 2.598 6 F HA 0.338 4.840 4.527 -0.041 0.000 0.327 6 F C -0.132 175.644 175.800 -0.041 0.000 1.057 6 F CA -1.663 56.314 58.000 -0.039 0.000 0.957 6 F CB 2.595 41.569 39.000 -0.043 0.000 1.278 6 F HN -0.539 7.757 8.300 0.129 0.081 0.484 7 I N 1.116 121.789 120.570 0.171 0.000 2.185 7 I HA -0.066 4.130 4.170 0.042 0.000 0.235 7 I C 0.617 176.762 176.117 0.047 0.000 1.069 7 I CA 2.191 63.530 61.300 0.065 0.000 1.354 7 I CB 0.517 38.528 38.000 0.019 0.000 1.093 7 I HN 0.124 8.466 8.210 0.220 0.000 0.411 8 I N 0.234 120.817 120.570 0.021 0.000 2.365 8 I HA -0.001 4.157 4.170 -0.020 0.000 0.291 8 I C -0.950 175.139 176.117 -0.047 0.000 1.004 8 I CA -0.220 61.063 61.300 -0.027 0.000 1.311 8 I CB 0.115 38.070 38.000 -0.075 0.000 1.401 8 I HN 0.025 8.586 8.210 0.023 -0.337 0.491 9 K N 5.517 125.892 120.400 -0.043 0.000 2.642 9 K HA 0.168 4.423 4.320 -0.108 0.000 0.273 9 K C -1.167 175.380 176.600 -0.089 0.000 1.029 9 K CA -1.010 55.239 56.287 -0.064 0.000 1.071 9 K CB 1.035 33.530 32.500 -0.008 0.000 1.451 9 K HN 0.131 8.364 8.250 -0.028 0.000 0.559 10 E N -1.468 118.688 120.200 -0.073 0.000 2.425 10 E HA -0.169 4.140 4.350 -0.069 0.000 0.258 10 E C -0.312 176.272 176.600 -0.026 0.000 1.151 10 E CA 1.068 57.436 56.400 -0.053 0.000 0.958 10 E CB 0.283 29.962 29.700 -0.035 0.000 0.968 10 E HN 0.180 8.503 8.360 -0.062 0.000 0.451 11 G N -1.009 107.785 108.800 -0.010 0.000 2.490 11 G HA2 0.180 4.142 3.960 0.004 0.000 0.308 11 G HA3 0.180 4.142 3.960 0.004 0.000 0.308 11 G C -2.794 172.120 174.900 0.023 0.000 1.286 11 G CA -0.403 44.701 45.100 0.005 0.000 0.825 11 G HN -0.153 8.133 8.290 -0.006 0.000 0.479 12 D N -2.027 118.392 120.400 0.032 0.000 2.301 12 D HA -0.087 4.575 4.640 0.038 0.000 0.206 12 D C 0.408 176.749 176.300 0.068 0.000 0.979 12 D CA 1.756 55.781 54.000 0.042 0.000 0.874 12 D CB 0.693 41.513 40.800 0.034 0.000 0.968 12 D HN 0.296 8.683 8.370 0.028 0.000 0.510 13 E N -3.483 116.769 120.200 0.087 0.000 2.693 13 E HA 0.129 4.582 4.350 0.171 0.000 0.214 13 E C -1.465 175.252 176.600 0.195 0.000 0.990 13 E CA -0.639 55.857 56.400 0.160 0.000 1.047 13 E CB -0.821 28.978 29.700 0.165 0.000 1.039 13 E HN 0.178 8.577 8.360 0.065 0.000 0.475 14 V N 0.762 120.740 119.914 0.107 0.000 2.398 14 V HA 0.270 4.572 4.120 0.028 -0.165 0.286 14 V C -1.246 174.900 176.094 0.088 0.000 1.026 14 V CA -1.313 61.020 62.300 0.054 0.000 0.868 14 V CB 0.171 31.984 31.823 -0.017 0.000 0.982 14 V HN -0.468 7.703 8.190 0.080 0.068 0.443 15 A N 6.781 129.676 122.820 0.125 0.000 2.359 15 A HA 0.495 4.880 4.320 0.108 0.000 0.303 15 A C -2.324 175.340 177.584 0.134 0.000 1.066 15 A CA -1.110 51.027 52.037 0.167 0.000 0.730 15 A CB 3.041 22.234 19.000 0.322 0.000 1.211 15 A HN 0.595 8.805 8.150 0.100 0.000 0.439 16 D N 2.765 123.192 120.400 0.045 0.000 2.198 16 D HA 0.687 5.499 4.640 -0.029 -0.190 0.247 16 D C -0.464 175.843 176.300 0.011 0.000 1.010 16 D CA -1.616 52.368 54.000 -0.027 0.000 0.880 16 D CB 2.106 42.810 40.800 -0.160 0.000 1.209 16 D HN 0.024 8.410 8.370 0.025 0.000 0.451 17 V N 1.315 121.213 119.914 -0.026 0.000 2.459 17 V HA 0.252 4.330 4.120 -0.070 0.000 0.295 17 V C -0.488 175.500 176.094 -0.176 0.000 1.029 17 V CA -1.655 60.578 62.300 -0.112 0.000 0.874 17 V CB 2.009 33.656 31.823 -0.294 0.000 0.985 17 V HN 0.708 8.872 8.190 -0.042 0.000 0.438 18 T N 8.266 122.713 114.554 -0.179 0.000 2.788 18 T HA 0.569 4.980 4.350 -0.288 -0.234 0.296 18 T C -0.760 173.681 174.700 -0.433 0.000 1.009 18 T CA -0.424 61.501 62.100 -0.292 0.000 0.949 18 T CB 0.322 69.048 68.868 -0.237 0.000 0.946 18 T HN 0.203 8.369 8.240 -0.123 0.000 0.453 19 I N 6.308 126.609 120.570 -0.447 0.000 2.460 19 I HA 0.191 4.269 4.170 -0.153 0.000 0.298 19 I C -2.251 173.560 176.117 -0.510 0.000 0.989 19 I CA -0.751 60.369 61.300 -0.300 0.000 1.173 19 I CB 2.305 40.283 38.000 -0.037 0.000 1.338 19 I HN 0.151 8.135 8.210 -0.375 0.000 0.456 20 F N 3.803 123.772 119.950 0.032 0.000 2.540 20 F HA 0.892 5.624 4.527 0.006 -0.201 0.317 20 F C -0.403 175.388 175.800 -0.015 0.000 1.104 20 F CA -1.816 56.178 58.000 -0.010 0.000 0.913 20 F CB 3.647 42.607 39.000 -0.065 0.000 1.170 20 F HN 0.094 8.502 8.300 0.180 0.000 0.450 21 A N 2.030 124.949 122.820 0.165 0.000 2.566 21 A HA 0.294 4.654 4.320 0.065 0.000 0.290 21 A C -2.237 175.427 177.584 0.134 0.000 1.071 21 A CA -0.738 51.386 52.037 0.145 0.000 0.658 21 A CB 2.313 21.457 19.000 0.241 0.000 1.285 21 A HN 0.396 8.649 8.150 0.170 0.000 0.427 22 E N -0.695 119.606 120.200 0.169 0.000 2.058 22 E HA -0.298 4.131 4.350 0.131 0.000 0.194 22 E C -0.325 176.335 176.600 0.100 0.000 0.997 22 E CA 2.577 59.061 56.400 0.141 0.000 0.801 22 E CB 0.366 30.162 29.700 0.160 0.000 0.746 22 E HN 0.641 9.141 8.360 0.233 0.000 0.450 23 T N -8.960 105.650 114.554 0.093 0.000 2.924 23 T HA 0.233 4.619 4.350 0.060 0.000 0.291 23 T C 0.102 174.844 174.700 0.071 0.000 1.045 23 T CA -2.307 59.833 62.100 0.067 0.000 1.015 23 T CB 3.114 72.008 68.868 0.044 0.000 1.103 23 T HN -0.554 7.752 8.240 0.110 0.000 0.496 24 K N 2.469 122.902 120.400 0.055 0.000 2.097 24 K HA -0.401 3.953 4.320 0.057 0.000 0.205 24 K C 1.244 177.880 176.600 0.060 0.000 1.050 24 K CA 3.600 59.919 56.287 0.054 0.000 0.938 24 K CB 0.059 32.583 32.500 0.040 0.000 0.718 24 K HN 0.556 8.834 8.250 0.047 0.000 0.442 25 D N -2.315 118.114 120.400 0.049 0.000 2.116 25 D HA -0.284 4.505 4.640 0.044 -0.123 0.193 25 D C 1.832 178.168 176.300 0.061 0.000 0.998 25 D CA 3.920 57.946 54.000 0.044 0.000 0.836 25 D CB -0.272 40.543 40.800 0.024 0.000 0.951 25 D HN 0.263 8.649 8.370 0.041 0.009 0.449 26 A N -0.503 122.357 122.820 0.067 0.000 1.898 26 A HA -0.243 4.124 4.320 0.079 0.000 0.216 26 A C 2.078 179.792 177.584 0.216 0.000 1.181 26 A CA 2.871 54.980 52.037 0.121 0.000 0.620 26 A CB -0.366 18.696 19.000 0.103 0.000 0.819 26 A HN -0.697 7.485 8.150 0.055 0.000 0.442 27 L N -2.170 119.153 121.223 0.167 0.000 2.012 27 L HA -0.547 3.905 4.340 0.187 0.000 0.210 27 L C 2.431 179.385 176.870 0.140 0.000 1.073 27 L CA 3.420 58.351 54.840 0.151 0.000 0.748 27 L CB -0.536 41.578 42.059 0.092 0.000 0.891 27 L HN -0.424 7.825 8.230 0.135 0.062 0.431 28 E N -0.714 119.551 120.200 0.109 0.000 2.110 28 E HA -0.400 4.009 4.350 0.098 0.000 0.193 28 E C 2.764 179.427 176.600 0.105 0.000 0.988 28 E CA 3.446 59.904 56.400 0.097 0.000 0.804 28 E CB -0.369 29.375 29.700 0.072 0.000 0.745 28 E HN 0.652 8.955 8.360 0.096 0.114 0.458 29 S N 0.562 116.328 115.700 0.110 0.000 2.368 29 S HA -0.315 4.198 4.470 0.073 0.000 0.225 29 S C 2.188 176.842 174.600 0.089 0.000 1.030 29 S CA 4.013 62.273 58.200 0.100 0.000 0.999 29 S CB -0.327 62.949 63.200 0.126 0.000 0.844 29 S HN -0.076 8.206 8.310 0.117 0.098 0.459 30 E N 1.450 121.725 120.200 0.125 0.000 2.072 30 E HA -0.320 3.998 4.350 -0.053 0.000 0.190 30 E C 2.182 178.899 176.600 0.195 0.000 0.982 30 E CA 2.633 59.083 56.400 0.084 0.000 0.803 30 E CB 0.225 30.019 29.700 0.157 0.000 0.755 30 E HN -0.592 7.873 8.360 0.174 0.000 0.453 31 L N -0.218 121.178 121.223 0.289 0.000 2.042 31 L HA -0.361 4.366 4.340 0.645 0.000 0.210 31 L C 1.479 178.505 176.870 0.261 0.000 1.076 31 L CA 3.137 58.196 54.840 0.366 0.000 0.749 31 L CB -0.357 41.825 42.059 0.204 0.000 0.893 31 L HN 0.383 8.635 8.230 0.225 0.113 0.432 32 A N -2.532 120.369 122.820 0.136 0.000 1.978 32 A HA -0.333 4.030 4.320 0.073 0.000 0.220 32 A C 2.120 179.724 177.584 0.034 0.000 1.170 32 A CA 3.460 55.541 52.037 0.074 0.000 0.636 32 A CB -0.918 18.113 19.000 0.052 0.000 0.810 32 A HN 0.463 8.575 8.150 0.126 0.114 0.448 33 K N -2.066 118.324 120.400 -0.016 0.000 2.228 33 K HA -0.155 4.115 4.320 -0.084 0.000 0.202 33 K C 2.372 178.882 176.600 -0.149 0.000 1.051 33 K CA 2.112 58.325 56.287 -0.124 0.000 0.960 33 K CB -0.341 32.019 32.500 -0.233 0.000 0.743 33 K HN -0.419 7.698 8.250 -0.000 0.133 0.458 34 Y N 0.086 120.400 120.300 0.023 0.000 2.220 34 Y HA -0.256 4.316 4.550 0.037 0.000 0.291 34 Y C 2.534 178.349 175.900 -0.142 0.000 1.129 34 Y CA 3.617 61.740 58.100 0.038 0.000 1.161 34 Y CB -0.296 38.277 38.460 0.188 0.000 0.997 34 Y HN -0.951 7.281 8.280 0.098 0.107 0.522 35 I N -1.229 119.373 120.570 0.052 0.000 2.286 35 I HA -0.641 3.330 4.170 -0.331 0.000 0.248 35 I C 1.667 177.734 176.117 -0.084 0.000 1.115 35 I CA 4.214 65.445 61.300 -0.115 0.000 1.392 35 I CB -0.437 37.516 38.000 -0.078 0.000 1.065 35 I HN 0.646 8.972 8.210 0.193 0.000 0.418 36 E N 0.455 120.640 120.200 -0.025 0.000 2.051 36 E HA -0.339 4.011 4.350 0.000 0.000 0.192 36 E C 2.569 179.170 176.600 0.003 0.000 0.991 36 E CA 3.260 59.653 56.400 -0.012 0.000 0.799 36 E CB -0.083 29.603 29.700 -0.023 0.000 0.748 36 E HN -0.416 7.751 8.360 -0.010 0.188 0.449 37 L N -1.162 120.073 121.223 0.020 0.000 2.083 37 L HA -0.302 4.062 4.340 0.041 0.000 0.209 37 L C 1.730 178.707 176.870 0.178 0.000 1.083 37 L CA 2.402 57.297 54.840 0.091 0.000 0.752 37 L CB -0.091 42.026 42.059 0.096 0.000 0.899 37 L HN -0.259 7.902 8.230 -0.000 0.069 0.433 38 A N -0.845 122.015 122.820 0.067 0.000 1.873 38 A HA -0.409 3.937 4.320 0.043 0.000 0.215 38 A C 1.637 179.255 177.584 0.057 0.000 1.186 38 A CA 3.247 55.229 52.037 -0.092 0.000 0.616 38 A CB -0.752 17.841 19.000 -0.679 0.000 0.823 38 A HN 0.324 8.242 8.150 -0.031 0.213 0.442 39 K N -3.328 117.091 120.400 0.031 0.000 2.283 39 K HA -0.201 4.349 4.320 0.088 -0.176 0.202 39 K C 1.337 177.979 176.600 0.069 0.000 1.048 39 K CA 2.155 58.482 56.287 0.066 0.000 0.948 39 K CB -0.105 32.430 32.500 0.058 0.000 0.742 39 K HN 0.082 8.325 8.250 -0.012 0.000 0.458 40 S N -3.399 112.339 115.700 0.064 0.000 2.428 40 S HA -0.138 4.356 4.470 0.041 0.000 0.230 40 S C 0.991 175.628 174.600 0.061 0.000 1.014 40 S CA 2.500 60.731 58.200 0.052 0.000 0.957 40 S CB 0.217 63.439 63.200 0.037 0.000 0.784 40 S HN -0.572 7.630 8.310 0.063 0.145 0.499 41 V N -0.068 119.903 119.914 0.095 0.000 2.492 41 V HA -0.052 4.089 4.120 0.035 0.000 0.241 41 V C -0.287 175.867 176.094 0.099 0.000 1.041 41 V CA 1.708 64.051 62.300 0.073 0.000 1.057 41 V CB 1.179 33.032 31.823 0.048 0.000 0.711 41 V HN -0.677 7.453 8.190 0.127 0.136 0.468 42 C N -0.576 118.834 119.300 0.184 0.000 2.679 42 C HA 0.143 4.685 4.460 0.137 0.000 0.354 42 C C -0.282 174.798 174.990 0.150 0.000 1.067 42 C CA -1.823 57.315 59.018 0.200 0.000 1.317 42 C CB 1.549 29.525 27.740 0.394 0.000 1.843 42 C HN 0.378 8.619 8.230 0.207 0.113 0.459 43 A N 7.353 130.234 122.820 0.102 0.000 2.019 43 A HA -0.195 4.179 4.320 0.089 0.000 0.219 43 A C 0.114 177.746 177.584 0.079 0.000 1.164 43 A CA 1.926 54.013 52.037 0.084 0.000 0.644 43 A CB -0.286 18.751 19.000 0.061 0.000 0.805 43 A HN 0.459 8.663 8.150 0.089 0.000 0.449 44 G N -3.129 105.716 108.800 0.075 0.000 3.327 44 G HA2 0.078 4.060 3.960 0.036 0.000 0.240 44 G HA3 0.078 4.066 3.960 0.046 0.000 0.240 44 G C -0.324 174.598 174.900 0.037 0.000 1.222 44 G CA -1.064 44.066 45.100 0.050 0.000 0.871 44 G HN -0.140 8.173 8.290 0.087 0.029 0.525 45 V N 1.075 121.019 119.914 0.050 0.000 2.637 45 V HA -0.085 4.122 4.120 -0.116 -0.157 0.296 45 V C -0.650 175.444 176.094 -0.001 0.000 1.046 45 V CA 0.102 62.381 62.300 -0.034 0.000 1.066 45 V CB 0.786 32.554 31.823 -0.090 0.000 0.968 45 V HN -0.795 7.337 8.190 0.086 0.109 0.483 46 E N 8.712 128.858 120.200 -0.090 0.000 2.171 46 E HA 0.309 4.497 4.350 -0.270 0.000 0.271 46 E C -1.824 174.690 176.600 -0.142 0.000 0.916 46 E CA -1.528 54.771 56.400 -0.168 0.000 0.774 46 E CB 2.881 32.485 29.700 -0.159 0.000 1.128 46 E HN 0.330 8.599 8.360 -0.152 0.000 0.403 47 Y N -1.126 119.059 120.300 -0.192 0.000 2.534 47 Y HA 1.091 5.634 4.550 -0.391 -0.227 0.345 47 Y C -1.230 174.510 175.900 -0.266 0.000 1.031 47 Y CA -2.838 55.056 58.100 -0.343 0.000 1.022 47 Y CB 2.486 40.605 38.460 -0.569 0.000 1.292 47 Y HN 0.299 8.102 8.280 -0.794 0.000 0.459 48 N N 0.238 118.859 118.700 -0.132 0.000 2.453 48 N HA 0.359 5.064 4.740 -0.057 0.000 0.290 48 N C -2.375 173.096 175.510 -0.065 0.000 1.250 48 N CA -1.011 51.995 53.050 -0.072 0.000 0.815 48 N CB 3.611 42.077 38.487 -0.035 0.000 1.381 48 N HN -0.024 8.231 8.380 -0.208 0.000 0.510 49 V N -1.932 117.989 119.914 0.011 0.000 3.007 49 V HA 0.198 4.449 4.120 -0.027 -0.147 0.311 49 V C -0.337 175.817 176.094 0.100 0.000 1.120 49 V CA -1.484 60.829 62.300 0.021 0.000 0.980 49 V CB 3.595 35.427 31.823 0.015 0.000 1.033 49 V HN 0.226 8.434 8.190 0.031 0.000 0.429 50 S N 2.539 118.316 115.700 0.128 0.000 2.598 50 S HA -0.062 4.502 4.470 0.156 0.000 0.256 50 S C -0.149 174.463 174.600 0.021 0.000 1.350 50 S CA 0.393 58.665 58.200 0.119 0.000 0.984 50 S CB 0.548 63.817 63.200 0.115 0.000 0.930 50 S HN -0.119 8.245 8.310 0.089 0.000 0.577 51 E N 0.405 120.589 120.200 -0.028 0.000 2.328 51 E HA -0.146 4.188 4.350 -0.027 0.000 0.265 51 E C -1.082 175.512 176.600 -0.010 0.000 1.057 51 E CA 0.096 56.477 56.400 -0.031 0.000 0.916 51 E CB -0.549 29.118 29.700 -0.056 0.000 0.993 51 E HN 0.098 8.421 8.360 -0.061 0.000 0.446 52 L N 6.756 127.979 121.223 -0.001 0.000 2.260 52 L HA 0.152 4.498 4.340 0.010 0.000 0.289 52 L C 0.038 176.912 176.870 0.007 0.000 1.057 52 L CA -0.235 54.610 54.840 0.008 0.000 0.811 52 L CB -0.161 41.908 42.059 0.016 0.000 1.184 52 L HN 0.289 8.518 8.230 -0.003 0.000 0.429 53 T N 2.347 116.907 114.554 0.009 0.000 2.669 53 T HA 0.238 4.593 4.350 0.008 0.000 0.283 53 T C -0.172 174.537 174.700 0.016 0.000 1.019 53 T CA -2.119 59.987 62.100 0.009 0.000 1.039 53 T CB 2.396 71.267 68.868 0.004 0.000 1.374 53 T HN 0.446 8.693 8.240 0.012 0.000 0.523 54 E N -1.740 118.469 120.200 0.015 0.000 2.285 54 E HA -0.156 4.207 4.350 0.022 0.000 0.194 54 E C 0.436 177.050 176.600 0.024 0.000 0.997 54 E CA 1.932 58.343 56.400 0.020 0.000 0.845 54 E CB -0.281 29.429 29.700 0.017 0.000 0.782 54 E HN 0.311 8.678 8.360 0.012 0.000 0.491 55 E N -3.215 116.997 120.200 0.021 0.000 2.465 55 E HA 0.162 4.530 4.350 0.029 0.000 0.195 55 E C -0.963 175.654 176.600 0.028 0.000 1.028 55 E CA -1.147 55.268 56.400 0.025 0.000 0.899 55 E CB 0.204 29.916 29.700 0.019 0.000 1.032 55 E HN -0.323 8.005 8.360 0.016 0.042 0.468 56 S N 0.230 115.946 115.700 0.027 0.000 2.485 56 S HA 0.067 4.554 4.470 0.028 0.000 0.312 56 S C -0.425 174.199 174.600 0.040 0.000 1.102 56 S CA -0.457 57.760 58.200 0.028 0.000 1.066 56 S CB -0.478 62.733 63.200 0.018 0.000 1.102 56 S HN -0.727 7.535 8.310 0.024 0.063 0.519 57 K N 2.083 122.516 120.400 0.055 0.000 2.404 57 K HA 0.063 4.473 4.320 0.075 -0.045 0.194 57 K C -1.286 175.362 176.600 0.080 0.000 1.023 57 K CA 0.196 56.530 56.287 0.079 0.000 1.094 57 K CB 0.867 33.425 32.500 0.096 0.000 0.841 57 K HN -0.315 7.970 8.250 0.057 0.000 0.523 58 E N -2.050 118.165 120.200 0.026 0.000 2.321 58 E HA 0.885 5.356 4.350 -0.199 -0.240 0.278 58 E C -2.396 174.146 176.600 -0.096 0.000 0.902 58 E CA -1.593 54.753 56.400 -0.090 0.000 0.758 58 E CB 3.177 32.862 29.700 -0.025 0.000 1.213 58 E HN -0.800 7.482 8.360 0.029 0.096 0.426 59 L N -1.247 119.875 121.223 -0.168 0.000 2.466 59 L HA 0.592 4.907 4.340 -0.041 0.000 0.258 59 L C -2.600 174.191 176.870 -0.132 0.000 0.973 59 L CA -1.333 53.452 54.840 -0.092 0.000 0.826 59 L CB 3.303 45.335 42.059 -0.044 0.000 1.372 59 L HN 0.002 8.060 8.230 -0.288 0.000 0.409 60 T N 3.620 118.139 114.554 -0.059 0.000 2.864 60 T HA 0.533 4.988 4.350 -0.154 -0.197 0.310 60 T C -1.150 173.475 174.700 -0.126 0.000 1.040 60 T CA -0.325 61.714 62.100 -0.102 0.000 0.977 60 T CB 0.824 69.646 68.868 -0.077 0.000 0.976 60 T HN 0.301 8.551 8.240 0.017 0.000 0.459 61 A N 6.896 129.602 122.820 -0.189 0.000 2.287 61 A HA 0.662 5.026 4.320 -0.250 -0.194 0.317 61 A C -1.791 175.526 177.584 -0.445 0.000 1.220 61 A CA -1.900 49.953 52.037 -0.307 0.000 0.835 61 A CB 2.558 21.356 19.000 -0.337 0.000 1.180 61 A HN 0.445 8.488 8.150 -0.179 0.000 0.500 62 R N 2.563 122.783 120.500 -0.467 0.000 2.387 62 R HA 0.696 5.054 4.340 -0.262 -0.175 0.314 62 R C -1.463 174.532 176.300 -0.508 0.000 0.958 62 R CA -2.345 53.523 56.100 -0.386 0.000 0.846 62 R CB 1.506 31.645 30.300 -0.269 0.000 1.147 62 R HN 0.027 8.060 8.270 -0.394 0.000 0.447 63 F N 3.848 123.650 119.950 -0.247 0.000 2.385 63 F HA 0.488 4.995 4.527 -0.272 -0.144 0.360 63 F C -0.241 175.197 175.800 -0.604 0.000 1.122 63 F CA -1.414 56.310 58.000 -0.460 0.000 1.090 63 F CB 1.494 40.022 39.000 -0.787 0.000 1.150 63 F HN 0.922 9.124 8.300 -0.013 0.091 0.472 64 K N 1.886 122.073 120.400 -0.355 0.000 2.159 64 K HA 0.853 5.302 4.320 -0.172 -0.232 0.266 64 K C -1.294 175.058 176.600 -0.412 0.000 0.975 64 K CA -1.419 54.700 56.287 -0.281 0.000 0.865 64 K CB 2.011 34.438 32.500 -0.121 0.000 1.087 64 K HN 0.980 8.965 8.250 -0.257 0.111 0.446 65 F N 2.812 122.770 119.950 0.013 0.000 2.544 65 F HA 0.064 4.599 4.527 0.013 0.000 0.378 65 F C -0.320 175.485 175.800 0.009 0.000 1.112 65 F CA -0.793 57.212 58.000 0.008 0.000 1.115 65 F CB 2.374 41.372 39.000 -0.002 0.000 1.436 65 F HN 0.410 8.705 8.300 0.172 0.108 0.496 66 E N -1.355 118.990 120.200 0.241 0.000 2.122 66 E HA 0.047 4.452 4.350 0.092 0.000 0.190 66 E C 0.424 177.086 176.600 0.103 0.000 0.977 66 E CA 1.071 57.545 56.400 0.125 0.000 0.820 66 E CB 1.385 31.143 29.700 0.098 0.000 0.770 66 E HN 0.500 9.401 8.360 0.316 -0.351 0.462 67 V N -5.242 114.739 119.914 0.111 0.000 3.040 67 V HA 0.445 4.603 4.120 0.063 0.000 0.312 67 V C -0.053 176.082 176.094 0.068 0.000 1.115 67 V CA -2.777 59.564 62.300 0.068 0.000 0.998 67 V CB 2.889 34.732 31.823 0.034 0.000 1.042 67 V HN -0.522 8.029 8.190 0.141 -0.276 0.433 68 S N 2.492 118.222 115.700 0.050 0.000 2.447 68 S HA -0.204 4.313 4.470 0.078 0.000 0.233 68 S C 1.668 176.269 174.600 0.002 0.000 1.006 68 S CA 3.159 61.386 58.200 0.045 0.000 0.957 68 S CB -0.177 63.046 63.200 0.038 0.000 0.773 68 S HN 0.479 8.814 8.310 0.042 0.000 0.507 69 A N 1.396 124.206 122.820 -0.017 0.000 1.930 69 A HA -0.140 4.160 4.320 -0.034 0.000 0.217 69 A C 1.900 179.417 177.584 -0.113 0.000 1.175 69 A CA 3.017 55.026 52.037 -0.045 0.000 0.627 69 A CB -0.894 18.087 19.000 -0.033 0.000 0.815 69 A HN 0.270 8.375 8.150 -0.002 0.044 0.443 70 E N -1.691 118.404 120.200 -0.175 0.000 2.150 70 E HA -0.371 3.780 4.350 -0.331 0.000 0.193 70 E C 2.249 178.405 176.600 -0.739 0.000 0.985 70 E CA 2.887 59.028 56.400 -0.431 0.000 0.814 70 E CB -0.411 29.028 29.700 -0.435 0.000 0.752 70 E HN -0.470 7.734 8.360 -0.101 0.096 0.466 71 K N 0.847 120.994 120.400 -0.422 0.000 1.991 71 K HA -0.312 3.897 4.320 -0.184 0.000 0.212 71 K C 2.078 178.654 176.600 -0.040 0.000 1.049 71 K CA 3.496 59.701 56.287 -0.137 0.000 0.932 71 K CB -0.168 32.406 32.500 0.123 0.000 0.717 71 K HN -0.898 7.134 8.250 -0.199 0.098 0.441 72 L N -1.819 119.380 121.223 -0.039 0.000 2.013 72 L HA -0.333 4.151 4.340 0.017 -0.134 0.212 72 L C 2.786 179.635 176.870 -0.035 0.000 1.073 72 L CA 3.077 57.908 54.840 -0.015 0.000 0.753 72 L CB -0.180 41.867 42.059 -0.020 0.000 0.890 72 L HN -0.479 7.723 8.230 -0.047 0.000 0.432 73 I N -1.258 119.263 120.570 -0.082 0.000 2.163 73 I HA -0.597 3.537 4.170 -0.061 0.000 0.243 73 I C 1.864 177.951 176.117 -0.049 0.000 1.085 73 I CA 4.074 65.327 61.300 -0.078 0.000 1.347 73 I CB -0.238 37.696 38.000 -0.109 0.000 1.044 73 I HN -0.016 8.122 8.210 -0.120 0.000 0.408 74 F N 0.624 120.438 119.950 -0.228 0.000 2.134 74 F HA -0.466 3.994 4.527 -0.110 0.000 0.299 74 F C 1.983 177.765 175.800 -0.030 0.000 1.097 74 F CA 4.055 61.975 58.000 -0.133 0.000 1.264 74 F CB 0.149 39.070 39.000 -0.130 0.000 1.001 74 F HN -0.025 8.149 8.300 -0.090 0.072 0.479 75 E N 0.534 120.770 120.200 0.059 0.000 2.077 75 E HA -0.332 4.008 4.350 -0.017 0.000 0.193 75 E C 2.515 179.076 176.600 -0.065 0.000 0.989 75 E CA 2.795 59.197 56.400 0.004 0.000 0.800 75 E CB -0.002 29.739 29.700 0.067 0.000 0.746 75 E HN 0.252 8.625 8.360 0.135 0.068 0.452 76 L N -1.134 120.054 121.223 -0.058 0.000 2.046 76 L HA -0.367 3.946 4.340 -0.044 0.000 0.208 76 L C 2.091 178.906 176.870 -0.091 0.000 1.077 76 L CA 2.964 57.768 54.840 -0.060 0.000 0.747 76 L CB -0.224 41.807 42.059 -0.047 0.000 0.896 76 L HN 0.328 8.352 8.230 -0.040 0.182 0.432 77 K N -2.008 118.312 120.400 -0.134 0.000 2.097 77 K HA -0.309 3.945 4.320 -0.110 0.000 0.205 77 K C 2.498 178.982 176.600 -0.192 0.000 1.050 77 K CA 3.219 59.413 56.287 -0.156 0.000 0.938 77 K CB 0.157 32.556 32.500 -0.169 0.000 0.718 77 K HN 0.074 8.242 8.250 -0.136 0.000 0.442 78 T N -2.524 111.861 114.554 -0.281 0.000 2.962 78 T HA -0.310 3.916 4.350 -0.206 0.000 0.270 78 T C 2.040 176.690 174.700 -0.083 0.000 1.088 78 T CA 3.229 65.199 62.100 -0.216 0.000 1.127 78 T CB -0.271 68.432 68.868 -0.275 0.000 0.883 78 T HN 0.150 8.178 8.240 -0.355 0.000 0.493 79 R N 1.017 121.472 120.500 -0.075 0.000 2.081 79 R HA -0.223 4.108 4.340 -0.015 0.000 0.235 79 R C 2.481 178.763 176.300 -0.031 0.000 1.131 79 R CA 2.698 58.777 56.100 -0.035 0.000 0.960 79 R CB -0.721 29.560 30.300 -0.033 0.000 0.856 79 R HN -0.463 7.613 8.270 -0.099 0.135 0.436 80 S N -1.228 114.443 115.700 -0.049 0.000 2.527 80 S HA -0.108 4.344 4.470 -0.030 0.000 0.222 80 S C 1.013 175.584 174.600 -0.048 0.000 0.985 80 S CA 2.342 60.516 58.200 -0.044 0.000 0.921 80 S CB -0.286 62.884 63.200 -0.050 0.000 0.772 80 S HN -0.630 7.641 8.310 -0.066 0.000 0.529 81 L N 1.065 122.251 121.223 -0.062 0.000 2.253 81 L HA 0.109 4.398 4.340 -0.085 0.000 0.205 81 L C -0.283 176.575 176.870 -0.018 0.000 1.078 81 L CA 1.238 56.031 54.840 -0.078 0.000 0.805 81 L CB 0.230 42.200 42.059 -0.148 0.000 0.963 81 L HN -0.780 7.223 8.230 -0.068 0.186 0.459 82 A N -2.075 120.767 122.820 0.037 0.000 2.370 82 A HA 0.110 4.540 4.320 0.183 0.000 0.238 82 A C -0.238 177.401 177.584 0.091 0.000 1.289 82 A CA 0.310 52.422 52.037 0.124 0.000 0.885 82 A CB -0.045 19.056 19.000 0.167 0.000 0.961 82 A HN -0.038 8.013 8.150 0.015 0.107 0.499 83 R N -2.086 118.445 120.500 0.052 0.000 2.527 83 R HA 0.185 4.543 4.340 0.031 0.000 0.243 83 R C -0.615 175.713 176.300 0.046 0.000 1.206 83 R CA -1.181 54.940 56.100 0.034 0.000 1.134 83 R CB 1.279 31.586 30.300 0.011 0.000 1.347 83 R HN -0.515 7.681 8.270 0.031 0.093 0.580 84 L N -1.310 119.926 121.223 0.021 0.000 3.521 84 L HA -0.321 4.015 4.340 -0.007 0.000 0.653 84 L C -1.059 175.831 176.870 0.034 0.000 1.077 84 L CA -0.170 54.679 54.840 0.015 0.000 1.144 84 L CB -1.241 40.827 42.059 0.015 0.000 1.447 84 L HN 0.284 8.519 8.230 0.008 0.000 0.811 85 E N 1.875 122.062 120.200 -0.022 0.000 2.529 85 E HA -0.124 4.110 4.350 -0.194 0.000 0.259 85 E C -0.017 176.547 176.600 -0.060 0.000 0.966 85 E CA 0.897 57.240 56.400 -0.096 0.000 0.937 85 E CB 0.279 29.940 29.700 -0.065 0.000 0.923 85 E HN 0.047 8.392 8.360 -0.025 0.000 0.468 86 H N -0.738 118.364 119.070 0.053 0.000 2.784 86 H HA 0.014 4.586 4.556 0.025 0.000 0.273 86 H C -1.173 174.263 175.328 0.180 0.000 1.112 86 H CA -0.511 55.567 56.048 0.049 0.000 1.162 86 H CB 0.948 30.678 29.762 -0.053 0.000 1.586 86 H HN 0.127 7.955 8.280 -0.753 0.000 0.548 87 H N 2.390 121.484 119.070 0.040 0.000 2.969 87 H HA 0.087 4.694 4.556 0.284 0.119 0.269 87 H C -1.161 174.325 175.328 0.263 0.000 1.223 87 H CA 0.330 56.484 56.048 0.176 0.000 1.400 87 H CB -0.930 28.890 29.762 0.097 0.000 1.500 87 H HN -0.095 8.151 8.280 0.027 0.050 0.486 88 H N 8.101 127.129 119.070 -0.070 0.000 2.985 88 H HA 0.094 4.573 4.556 -0.128 0.000 0.246 88 H C -0.361 174.905 175.328 -0.104 0.000 1.181 88 H CA -0.400 55.606 56.048 -0.069 0.000 0.972 88 H CB 1.278 31.091 29.762 0.085 0.000 2.016 88 H HN 0.199 8.494 8.280 0.198 0.104 0.672 89 H N -1.263 117.659 119.070 -0.247 0.000 4.723 89 H HA -0.323 4.124 4.556 -0.182 0.000 0.103 89 H C -0.381 174.867 175.328 -0.133 0.000 0.619 89 H CA 2.347 58.255 56.048 -0.234 0.000 1.203 89 H CB -1.584 27.987 29.762 -0.318 0.000 0.604 89 H HN 0.468 8.633 8.280 -0.191 0.000 0.623 90 H N -2.070 117.028 119.070 0.048 0.000 2.495 90 H HA -0.179 4.339 4.556 -0.064 0.000 0.287 90 H C -0.477 174.907 175.328 0.093 0.000 1.033 90 H CA 1.189 57.257 56.048 0.034 0.000 1.307 90 H CB 0.727 30.554 29.762 0.108 0.000 1.401 90 H HN -0.381 7.703 8.280 -0.107 0.131 0.555 91 H N 0.000 119.171 119.070 0.168 0.000 2.539 91 H HA 0.000 4.640 4.556 0.140 0.000 0.296 91 H CA 0.000 56.162 56.048 0.190 0.000 1.023 91 H CB 0.000 29.892 29.762 0.216 0.000 1.292 91 H HN 0.000 8.500 8.280 0.288 -0.047 0.496