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 1ap4_14_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEFLVM MVRCMKDDS 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 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 D N 4.384 124.807 120.400 0.040 0.000 2.488 2 D HA 0.006 4.672 4.640 0.044 0.000 0.238 2 D C -0.086 176.252 176.300 0.064 0.000 1.138 2 D CA 0.532 54.567 54.000 0.059 0.000 0.873 2 D CB 0.959 41.817 40.800 0.098 0.000 1.183 2 D HN -0.114 8.278 8.370 0.037 0.000 0.458 3 D N 2.674 123.102 120.400 0.046 0.000 2.540 3 D HA 0.254 4.926 4.640 0.053 0.000 0.229 3 D C 1.621 177.931 176.300 0.016 0.000 1.250 3 D CA 0.203 54.225 54.000 0.038 0.000 0.817 3 D CB 0.842 41.653 40.800 0.018 0.000 1.060 3 D HN 0.219 8.607 8.370 0.031 0.000 0.508 4 I N 1.223 121.788 120.570 -0.008 0.000 2.163 4 I HA -0.357 3.749 4.170 -0.107 0.000 0.240 4 I C 1.513 177.532 176.117 -0.163 0.000 1.081 4 I CA 3.043 64.266 61.300 -0.128 0.000 1.353 4 I CB -0.411 37.446 38.000 -0.237 0.000 1.054 4 I HN -0.214 8.010 8.210 0.025 0.000 0.407 5 Y N -1.704 118.581 120.300 -0.026 0.000 2.181 5 Y HA -0.444 4.084 4.550 -0.037 0.000 0.288 5 Y C 1.982 177.860 175.900 -0.038 0.000 1.146 5 Y CA 3.680 61.759 58.100 -0.035 0.000 1.164 5 Y CB -0.822 37.615 38.460 -0.038 0.000 0.982 5 Y HN -0.270 8.079 8.280 0.116 0.000 0.515 6 K N -1.738 118.739 120.400 0.129 0.000 2.034 6 K HA -0.520 3.829 4.320 0.048 0.000 0.214 6 K C 1.972 178.585 176.600 0.022 0.000 1.051 6 K CA 3.646 59.966 56.287 0.056 0.000 0.931 6 K CB -0.484 32.042 32.500 0.043 0.000 0.715 6 K HN -0.030 8.314 8.250 0.157 0.000 0.446 7 A N -2.894 119.929 122.820 0.006 0.000 2.015 7 A HA -0.126 4.192 4.320 -0.004 0.000 0.219 7 A C 1.643 179.217 177.584 -0.017 0.000 1.163 7 A CA 2.349 54.380 52.037 -0.010 0.000 0.646 7 A CB -0.549 18.438 19.000 -0.022 0.000 0.806 7 A HN -0.712 7.441 8.150 0.005 0.000 0.448 8 A N -1.000 121.806 122.820 -0.024 0.000 1.940 8 A HA -0.267 4.029 4.320 -0.039 0.000 0.219 8 A C 2.140 179.719 177.584 -0.008 0.000 1.176 8 A CA 2.958 54.980 52.037 -0.026 0.000 0.631 8 A CB -0.819 18.162 19.000 -0.033 0.000 0.814 8 A HN -0.456 7.546 8.150 -0.025 0.133 0.446 9 V N -3.019 116.891 119.914 -0.007 0.000 2.427 9 V HA -0.451 3.645 4.120 -0.041 0.000 0.248 9 V C 2.310 178.390 176.094 -0.023 0.000 1.051 9 V CA 3.502 65.781 62.300 -0.035 0.000 1.048 9 V CB -0.400 31.385 31.823 -0.063 0.000 0.666 9 V HN -0.401 7.778 8.190 0.005 0.015 0.456 10 E N -1.892 118.301 120.200 -0.012 0.000 2.208 10 E HA -0.295 4.059 4.350 0.005 0.000 0.193 10 E C 2.221 178.827 176.600 0.011 0.000 0.988 10 E CA 2.506 58.907 56.400 0.002 0.000 0.828 10 E CB -0.596 29.106 29.700 0.003 0.000 0.763 10 E HN -0.730 7.514 8.360 -0.011 0.109 0.478 11 Q N -1.922 117.881 119.800 0.005 0.000 2.226 11 Q HA -0.233 4.111 4.340 0.006 0.000 0.204 11 Q C 0.385 176.398 176.000 0.022 0.000 0.975 11 Q CA 1.203 57.011 55.803 0.008 0.000 0.866 11 Q CB 0.119 28.855 28.738 -0.003 0.000 0.915 11 Q HN -0.582 7.560 8.270 -0.002 0.127 0.440 12 L N -1.052 120.192 121.223 0.036 0.000 2.593 12 L HA -0.267 4.286 4.340 0.066 -0.173 0.287 12 L C 0.701 177.604 176.870 0.055 0.000 1.243 12 L CA 0.269 55.149 54.840 0.066 0.000 0.890 12 L CB -0.504 41.621 42.059 0.111 0.000 1.134 12 L HN -0.874 7.348 8.230 0.028 0.025 0.502 13 T N 2.079 116.659 114.554 0.044 0.000 2.802 13 T HA -0.074 4.290 4.350 0.023 0.000 0.305 13 T C 1.391 176.104 174.700 0.022 0.000 1.053 13 T CA -0.418 61.697 62.100 0.025 0.000 1.058 13 T CB 0.791 69.667 68.868 0.013 0.000 0.988 13 T HN -0.149 8.341 8.240 0.048 -0.221 0.539 14 E N 2.819 123.029 120.200 0.015 0.000 2.097 14 E HA -0.494 3.878 4.350 0.038 0.000 0.196 14 E C 1.694 178.280 176.600 -0.024 0.000 1.000 14 E CA 3.483 59.891 56.400 0.013 0.000 0.804 14 E CB -0.968 28.737 29.700 0.009 0.000 0.740 14 E HN 0.490 8.858 8.360 0.013 0.000 0.454 15 E N -2.162 118.013 120.200 -0.043 0.000 2.219 15 E HA -0.356 3.944 4.350 -0.083 0.000 0.198 15 E C 2.363 178.842 176.600 -0.201 0.000 0.998 15 E CA 2.700 59.046 56.400 -0.090 0.000 0.818 15 E CB -1.080 28.582 29.700 -0.063 0.000 0.741 15 E HN 0.535 8.877 8.360 -0.025 0.003 0.477 16 Q N -0.505 119.184 119.800 -0.185 0.000 1.994 16 Q HA -0.173 3.732 4.340 -0.725 0.000 0.198 16 Q C 2.507 178.150 176.000 -0.595 0.000 0.976 16 Q CA 2.754 58.301 55.803 -0.426 0.000 0.828 16 Q CB 0.409 29.176 28.738 0.049 0.000 0.894 16 Q HN -0.171 7.897 8.270 -0.077 0.156 0.432 17 K N -2.105 118.296 120.400 0.003 0.000 2.442 17 K HA -0.334 4.386 4.320 0.668 0.000 0.198 17 K C 2.510 179.211 176.600 0.169 0.000 1.042 17 K CA 3.337 59.817 56.287 0.321 0.000 0.958 17 K CB -0.631 32.078 32.500 0.348 0.000 0.766 17 K HN -0.668 7.614 8.250 0.055 0.000 0.474 18 N N -0.264 118.412 118.700 -0.041 0.000 2.207 18 N HA -0.168 4.569 4.740 -0.005 0.000 0.182 18 N C 1.904 177.374 175.510 -0.067 0.000 1.020 18 N CA 2.941 55.964 53.050 -0.045 0.000 0.858 18 N CB -0.018 38.428 38.487 -0.069 0.000 0.991 18 N HN 0.140 8.287 8.380 -0.115 0.164 0.427 19 E N 0.299 120.377 120.200 -0.203 0.000 2.230 19 E HA -0.138 4.194 4.350 -0.030 0.000 0.192 19 E C 2.495 179.169 176.600 0.124 0.000 0.987 19 E CA 2.747 59.079 56.400 -0.112 0.000 0.841 19 E CB -0.026 29.535 29.700 -0.232 0.000 0.783 19 E HN -0.706 7.427 8.360 -0.379 0.000 0.481 20 F N -1.727 118.389 119.950 0.278 0.000 2.293 20 F HA -0.262 4.551 4.527 0.477 0.000 0.300 20 F C 1.878 177.951 175.800 0.455 0.000 1.086 20 F CA 1.252 59.531 58.000 0.463 0.000 1.375 20 F CB -0.870 38.463 39.000 0.555 0.000 1.045 20 F HN -0.214 7.872 8.300 -0.357 0.000 0.516 21 K N 0.464 121.091 120.400 0.380 0.000 2.057 21 K HA -0.374 3.811 4.320 -0.224 0.000 0.206 21 K C 1.604 178.253 176.600 0.081 0.000 1.050 21 K CA 3.416 59.699 56.287 -0.007 0.000 0.935 21 K CB -0.304 32.071 32.500 -0.208 0.000 0.715 21 K HN -0.565 7.853 8.250 0.315 0.021 0.439 22 A N -1.514 121.357 122.820 0.086 0.000 1.877 22 A HA -0.252 4.072 4.320 0.007 0.000 0.216 22 A C 2.061 179.662 177.584 0.027 0.000 1.186 22 A CA 2.814 54.875 52.037 0.040 0.000 0.620 22 A CB -0.614 18.402 19.000 0.027 0.000 0.822 22 A HN -0.719 7.486 8.150 0.092 0.000 0.443 23 A N -2.209 120.674 122.820 0.105 0.000 1.969 23 A HA -0.317 3.828 4.320 -0.292 0.000 0.218 23 A C 1.172 178.578 177.584 -0.297 0.000 1.169 23 A CA 2.478 54.465 52.037 -0.084 0.000 0.635 23 A CB -0.371 18.823 19.000 0.322 0.000 0.810 23 A HN -0.570 7.712 8.150 0.221 0.000 0.445 24 F N -0.808 119.143 119.950 0.002 0.000 2.120 24 F HA -0.479 4.131 4.527 0.139 0.000 0.300 24 F C 0.991 176.687 175.800 -0.172 0.000 1.095 24 F CA 3.316 61.298 58.000 -0.030 0.000 1.249 24 F CB 0.206 39.176 39.000 -0.049 0.000 0.995 24 F HN -0.019 8.336 8.300 0.431 0.203 0.480 25 D N -2.528 117.907 120.400 0.059 0.000 2.269 25 D HA -0.233 4.378 4.640 -0.048 0.000 0.208 25 D C 0.859 176.987 176.300 -0.287 0.000 0.963 25 D CA 3.351 57.311 54.000 -0.066 0.000 0.864 25 D CB -0.388 40.431 40.800 0.032 0.000 0.936 25 D HN -0.591 7.887 8.370 0.189 0.005 0.505 26 I N -3.384 116.880 120.570 -0.510 0.000 2.676 26 I HA -0.325 3.641 4.170 -0.340 0.000 0.259 26 I C 0.667 176.428 176.117 -0.593 0.000 1.194 26 I CA 2.115 63.063 61.300 -0.588 0.000 1.473 26 I CB 0.249 37.782 38.000 -0.779 0.000 1.096 26 I HN -0.409 7.287 8.210 -0.560 0.178 0.443 27 F N -3.688 116.137 119.950 -0.209 0.000 2.473 27 F HA -0.120 4.322 4.527 -0.142 0.000 0.294 27 F C 1.456 177.100 175.800 -0.259 0.000 1.103 27 F CA 0.313 58.176 58.000 -0.228 0.000 1.442 27 F CB -0.067 38.745 39.000 -0.313 0.000 1.097 27 F HN -0.807 6.812 8.300 -0.907 0.137 0.547 28 V N -4.498 115.284 119.914 -0.219 0.000 3.510 28 V HA -0.040 4.211 4.120 -0.165 -0.230 0.270 28 V C -0.031 175.996 176.094 -0.112 0.000 1.201 28 V CA -1.013 61.169 62.300 -0.198 0.000 1.166 28 V CB -0.796 30.851 31.823 -0.294 0.000 0.825 28 V HN -0.776 7.203 8.190 -0.351 0.000 0.484 29 L N 1.482 122.644 121.223 -0.102 0.000 2.827 29 L HA -0.291 4.008 4.340 -0.068 0.000 0.293 29 L C 0.611 177.455 176.870 -0.043 0.000 1.156 29 L CA 1.701 56.499 54.840 -0.069 0.000 1.145 29 L CB -3.214 38.804 42.059 -0.070 0.000 1.474 29 L HN -0.600 7.458 8.230 -0.123 0.098 0.442 30 G N 1.461 110.238 108.800 -0.038 0.000 2.421 30 G HA2 -0.152 3.795 3.960 -0.021 0.000 0.188 30 G HA3 -0.152 3.795 3.960 -0.022 0.000 0.188 30 G C -0.880 174.005 174.900 -0.024 0.000 1.001 30 G CA -0.547 44.538 45.100 -0.025 0.000 0.693 30 G HN 0.209 8.468 8.290 -0.042 0.006 0.479 31 A N 1.157 123.958 122.820 -0.033 0.000 2.297 31 A HA -0.060 4.246 4.320 -0.024 0.000 0.279 31 A C -0.443 177.133 177.584 -0.013 0.000 1.219 31 A CA 0.410 52.431 52.037 -0.026 0.000 0.827 31 A CB 0.343 19.318 19.000 -0.041 0.000 1.129 31 A HN -0.145 7.844 8.150 -0.046 0.133 0.511 32 E N -2.878 117.319 120.200 -0.004 0.000 2.399 32 E HA -0.133 4.216 4.350 -0.000 0.000 0.205 32 E C -0.834 175.771 176.600 0.010 0.000 0.906 32 E CA 0.067 56.468 56.400 0.002 0.000 0.998 32 E CB 0.657 30.359 29.700 0.004 0.000 1.002 32 E HN 0.157 8.515 8.360 -0.003 0.000 0.501 33 D N -2.028 118.383 120.400 0.017 0.000 2.514 33 D HA 0.037 4.692 4.640 0.025 0.000 0.225 33 D C -0.280 176.049 176.300 0.049 0.000 1.159 33 D CA 0.237 54.255 54.000 0.030 0.000 0.823 33 D CB 0.059 40.880 40.800 0.035 0.000 1.097 33 D HN 0.042 8.421 8.370 0.015 0.000 0.519 34 G N -0.175 108.651 108.800 0.044 0.000 2.618 34 G HA2 -0.314 3.663 3.960 0.029 0.000 0.180 34 G HA3 -0.314 3.720 3.960 0.123 0.000 0.180 34 G C -1.154 173.816 174.900 0.118 0.000 1.092 34 G CA -0.295 44.851 45.100 0.078 0.000 0.856 34 G HN 0.009 8.311 8.290 0.020 0.000 0.496 35 C N -2.035 117.268 119.300 0.005 0.000 2.848 35 C HA 0.290 4.822 4.460 0.119 0.000 0.317 35 C C -1.444 173.430 174.990 -0.194 0.000 1.260 35 C CA -2.022 56.989 59.018 -0.012 0.000 1.656 35 C CB 3.949 31.718 27.740 0.047 0.000 2.174 35 C HN -0.516 7.699 8.230 -0.024 0.001 0.479 36 I N 1.806 122.235 120.570 -0.235 0.000 2.448 36 I HA 0.231 4.261 4.170 -0.234 0.000 0.284 36 I C -0.130 175.930 176.117 -0.095 0.000 1.135 36 I CA -1.163 59.989 61.300 -0.246 0.000 1.207 36 I CB -1.275 36.467 38.000 -0.429 0.000 1.548 36 I HN -0.031 8.100 8.210 -0.133 0.000 0.543 37 S N 4.575 120.239 115.700 -0.059 0.000 2.563 37 S HA -0.162 4.304 4.470 -0.008 0.000 0.269 37 S C 1.632 176.216 174.600 -0.026 0.000 1.364 37 S CA 1.598 59.783 58.200 -0.025 0.000 1.010 37 S CB 0.931 64.118 63.200 -0.021 0.000 0.877 37 S HN -0.174 8.095 8.310 -0.068 0.000 0.549 38 T N 2.484 117.029 114.554 -0.015 0.000 2.674 38 T HA -0.304 4.034 4.350 -0.019 0.000 0.265 38 T C 1.533 176.218 174.700 -0.025 0.000 1.039 38 T CA 3.696 65.785 62.100 -0.019 0.000 1.150 38 T CB -0.103 68.757 68.868 -0.013 0.000 0.864 38 T HN 0.623 8.858 8.240 -0.008 0.000 0.427 39 K N 0.377 120.766 120.400 -0.019 0.000 2.189 39 K HA -0.318 3.993 4.320 -0.015 0.000 0.207 39 K C 0.864 177.453 176.600 -0.018 0.000 1.046 39 K CA 2.823 59.100 56.287 -0.016 0.000 0.928 39 K CB -0.320 32.173 32.500 -0.012 0.000 0.720 39 K HN 0.308 8.549 8.250 -0.015 0.000 0.458 40 E N -2.738 117.448 120.200 -0.024 0.000 2.411 40 E HA 0.037 4.386 4.350 -0.000 0.000 0.228 40 E C -0.706 175.856 176.600 -0.063 0.000 1.169 40 E CA -0.320 56.069 56.400 -0.018 0.000 1.421 40 E CB 0.136 29.830 29.700 -0.009 0.000 1.333 40 E HN -0.621 7.582 8.360 -0.028 0.140 0.434 41 L N -0.979 120.199 121.223 -0.076 0.000 2.641 41 L HA 0.359 4.561 4.340 -0.230 0.000 0.207 41 L C 0.905 177.707 176.870 -0.114 0.000 1.049 41 L CA 0.910 55.672 54.840 -0.130 0.000 0.866 41 L CB 1.699 43.713 42.059 -0.075 0.000 1.264 41 L HN 0.113 8.237 8.230 -0.050 0.077 0.483 42 G N -0.393 108.369 108.800 -0.065 0.000 2.599 42 G HA2 -0.533 3.396 3.960 -0.052 0.000 0.219 42 G HA3 -0.533 3.408 3.960 -0.032 0.000 0.219 42 G C 0.440 175.317 174.900 -0.039 0.000 1.193 42 G CA 2.910 47.982 45.100 -0.047 0.000 0.778 42 G HN -0.087 8.172 8.290 -0.051 0.000 0.589 43 K N -0.466 119.923 120.400 -0.019 0.000 2.281 43 K HA -0.268 4.064 4.320 0.021 0.000 0.203 43 K C 2.048 178.663 176.600 0.025 0.000 1.046 43 K CA 2.484 58.782 56.287 0.019 0.000 0.938 43 K CB -0.620 31.907 32.500 0.046 0.000 0.737 43 K HN 0.004 8.245 8.250 -0.016 0.000 0.458 44 V N 1.299 121.162 119.914 -0.085 0.000 2.407 44 V HA -0.215 3.911 4.120 0.009 0.000 0.245 44 V C 1.851 177.864 176.094 -0.135 0.000 1.041 44 V CA 2.416 64.564 62.300 -0.254 0.000 1.040 44 V CB -0.308 30.973 31.823 -0.904 0.000 0.671 44 V HN 0.148 8.071 8.190 -0.119 0.196 0.455 45 M N -0.646 118.881 119.600 -0.122 0.000 2.476 45 M HA -0.195 4.237 4.480 -0.080 0.000 0.262 45 M C 2.374 178.660 176.300 -0.023 0.000 1.079 45 M CA 2.527 57.783 55.300 -0.074 0.000 1.104 45 M CB -0.860 31.690 32.600 -0.082 0.000 1.409 45 M HN 0.102 8.311 8.290 -0.135 0.000 0.467 46 R N -0.560 119.937 120.500 -0.006 0.000 2.062 46 R HA -0.164 4.362 4.340 0.007 -0.183 0.229 46 R C 2.430 178.754 176.300 0.039 0.000 1.128 46 R CA 3.502 59.611 56.100 0.015 0.000 0.960 46 R CB 0.315 30.626 30.300 0.019 0.000 0.855 46 R HN -0.387 7.727 8.270 -0.015 0.146 0.432 47 M N -2.430 117.211 119.600 0.069 0.000 2.193 47 M HA -0.193 4.331 4.480 0.074 0.000 0.265 47 M C 2.051 178.414 176.300 0.105 0.000 1.071 47 M CA 2.861 58.217 55.300 0.094 0.000 1.140 47 M CB 0.214 32.895 32.600 0.136 0.000 1.369 47 M HN -0.857 7.478 8.290 0.075 0.000 0.423 48 L N -2.585 118.710 121.223 0.120 0.000 2.197 48 L HA -0.284 4.164 4.340 0.181 0.000 0.215 48 L C 1.236 178.155 176.870 0.082 0.000 1.095 48 L CA 2.100 57.015 54.840 0.126 0.000 0.764 48 L CB -0.440 41.670 42.059 0.084 0.000 0.897 48 L HN -0.140 8.160 8.230 0.117 0.000 0.436 49 G N -4.917 103.914 108.800 0.051 0.000 2.198 49 G HA2 -0.255 3.728 3.960 0.038 0.000 0.156 49 G HA3 -0.255 3.731 3.960 0.043 0.000 0.156 49 G C -0.696 174.212 174.900 0.013 0.000 1.012 49 G CA -0.470 44.652 45.100 0.037 0.000 0.692 49 G HN -0.593 7.687 8.290 0.046 0.037 0.492 50 Q N -0.452 119.347 119.800 -0.000 0.000 2.333 50 Q HA 0.249 4.580 4.340 -0.016 0.000 0.266 50 Q C -1.915 174.076 176.000 -0.015 0.000 1.053 50 Q CA -2.073 53.719 55.803 -0.018 0.000 0.890 50 Q CB 3.155 31.867 28.738 -0.044 0.000 1.337 50 Q HN 0.009 8.202 8.270 0.004 0.079 0.474 51 N N -2.297 116.391 118.700 -0.020 0.000 2.673 51 N HA 0.238 4.969 4.740 -0.014 0.000 0.265 51 N C -2.414 173.083 175.510 -0.022 0.000 1.709 51 N CA -1.851 51.189 53.050 -0.017 0.000 0.792 51 N CB -0.617 37.865 38.487 -0.009 0.000 1.286 51 N HN 0.134 8.499 8.380 -0.025 0.000 0.506 52 P HA 0.133 4.658 4.420 -0.033 -0.124 0.276 52 P C -0.045 177.239 177.300 -0.028 0.000 1.230 52 P CA -0.602 62.477 63.100 -0.035 0.000 0.776 52 P CB 0.834 32.505 31.700 -0.047 0.000 0.888 53 T N 2.641 117.180 114.554 -0.025 0.000 2.640 53 T HA 0.070 4.410 4.350 -0.017 0.000 0.316 53 T C 0.448 175.135 174.700 -0.022 0.000 1.036 53 T CA -1.406 60.682 62.100 -0.020 0.000 1.009 53 T CB -1.047 67.810 68.868 -0.019 0.000 1.017 53 T HN 0.258 8.817 8.240 -0.026 -0.335 0.530 54 P HA -0.069 4.339 4.420 -0.019 0.000 0.218 54 P C 1.606 178.895 177.300 -0.019 0.000 1.152 54 P CA 2.710 65.800 63.100 -0.018 0.000 0.826 54 P CB 0.317 32.009 31.700 -0.013 0.000 0.790 55 E N -1.619 118.570 120.200 -0.018 0.000 2.208 55 E HA -0.175 4.164 4.350 -0.018 0.000 0.193 55 E C 2.344 178.930 176.600 -0.024 0.000 0.988 55 E CA 2.432 58.820 56.400 -0.019 0.000 0.828 55 E CB -0.336 29.354 29.700 -0.017 0.000 0.763 55 E HN 0.391 8.740 8.360 -0.017 0.000 0.478 56 E N -0.774 119.410 120.200 -0.027 0.000 2.150 56 E HA -0.257 4.072 4.350 -0.035 0.000 0.193 56 E C 2.395 178.972 176.600 -0.038 0.000 0.985 56 E CA 2.832 59.211 56.400 -0.034 0.000 0.814 56 E CB -0.241 29.438 29.700 -0.036 0.000 0.752 56 E HN 0.166 8.395 8.360 -0.025 0.116 0.466 57 L N -0.703 120.499 121.223 -0.036 0.000 1.951 57 L HA -0.449 3.864 4.340 -0.044 0.000 0.222 57 L C 2.121 178.971 176.870 -0.033 0.000 1.078 57 L CA 3.870 58.687 54.840 -0.037 0.000 0.778 57 L CB -0.522 41.518 42.059 -0.032 0.000 0.893 57 L HN -0.720 7.477 8.230 -0.032 0.014 0.436 58 Q N -2.398 117.386 119.800 -0.027 0.000 2.084 58 Q HA -0.429 3.898 4.340 -0.021 0.000 0.202 58 Q C 1.890 177.874 176.000 -0.028 0.000 0.978 58 Q CA 2.667 58.456 55.803 -0.023 0.000 0.844 58 Q CB -0.768 27.959 28.738 -0.019 0.000 0.898 58 Q HN -0.115 8.141 8.270 -0.025 0.000 0.426 59 E N -0.474 119.708 120.200 -0.030 0.000 2.049 59 E HA -0.334 3.997 4.350 -0.031 0.000 0.198 59 E C 2.841 179.414 176.600 -0.045 0.000 1.007 59 E CA 2.929 59.308 56.400 -0.035 0.000 0.809 59 E CB -0.245 29.435 29.700 -0.034 0.000 0.749 59 E HN -0.546 7.797 8.360 -0.028 0.000 0.450 60 M N -0.219 119.350 119.600 -0.052 0.000 2.374 60 M HA -0.218 4.215 4.480 -0.079 0.000 0.264 60 M C 1.722 177.983 176.300 -0.065 0.000 1.067 60 M CA 2.467 57.725 55.300 -0.069 0.000 1.103 60 M CB 0.320 32.876 32.600 -0.074 0.000 1.402 60 M HN 0.402 8.535 8.290 -0.048 0.128 0.444 61 I N -3.705 116.837 120.570 -0.046 0.000 3.793 61 I HA -0.192 3.959 4.170 -0.033 0.000 0.315 61 I C 0.073 176.174 176.117 -0.027 0.000 1.275 61 I CA 1.334 62.615 61.300 -0.031 0.000 1.214 61 I CB -0.092 37.897 38.000 -0.018 0.000 1.018 61 I HN -0.421 7.614 8.210 -0.041 0.150 0.439 62 D N -1.799 118.582 120.400 -0.033 0.000 2.354 62 D HA -0.019 4.610 4.640 -0.019 0.000 0.209 62 D C 0.522 176.802 176.300 -0.034 0.000 1.015 62 D CA 1.543 55.527 54.000 -0.027 0.000 0.867 62 D CB 0.592 41.377 40.800 -0.026 0.000 0.933 62 D HN -0.320 7.835 8.370 -0.039 0.192 0.520 63 E N -2.143 118.027 120.200 -0.050 0.000 2.228 63 E HA 0.047 4.368 4.350 -0.050 0.000 0.197 63 E C 1.163 177.720 176.600 -0.072 0.000 0.909 63 E CA 1.096 57.458 56.400 -0.063 0.000 0.911 63 E CB 1.202 30.851 29.700 -0.084 0.000 0.887 63 E HN -0.555 7.726 8.360 -0.056 0.046 0.481 64 V N -0.477 119.386 119.914 -0.085 0.000 2.970 64 V HA -0.161 3.895 4.120 -0.106 0.000 0.260 64 V C -0.866 175.204 176.094 -0.039 0.000 1.100 64 V CA 0.557 62.806 62.300 -0.085 0.000 1.122 64 V CB 0.533 32.295 31.823 -0.102 0.000 0.721 64 V HN -0.780 7.358 8.190 -0.088 0.000 0.483 65 D N -1.773 118.612 120.400 -0.025 0.000 2.349 65 D HA -0.131 4.516 4.640 0.012 0.000 0.266 65 D C 0.028 176.327 176.300 -0.001 0.000 1.293 65 D CA 0.964 54.963 54.000 -0.001 0.000 0.926 65 D CB -0.097 40.703 40.800 0.001 0.000 1.090 65 D HN -0.373 7.930 8.370 -0.032 0.048 0.502 66 E N 5.079 125.284 120.200 0.008 0.000 2.216 66 E HA -0.133 4.219 4.350 0.003 0.000 0.192 66 E C 0.800 177.408 176.600 0.015 0.000 0.973 66 E CA 1.210 57.615 56.400 0.009 0.000 0.851 66 E CB 0.676 30.383 29.700 0.012 0.000 0.804 66 E HN -0.145 8.358 8.360 0.014 -0.135 0.477 67 D N -2.222 118.192 120.400 0.023 0.000 2.348 67 D HA -0.147 4.507 4.640 0.023 0.000 0.216 67 D C 1.208 177.520 176.300 0.020 0.000 0.970 67 D CA 0.382 54.397 54.000 0.025 0.000 0.889 67 D CB -0.533 40.288 40.800 0.035 0.000 0.912 67 D HN -0.665 7.947 8.370 0.027 -0.226 0.524 68 G N -1.278 107.531 108.800 0.016 0.000 2.180 68 G HA2 -0.332 3.632 3.960 0.007 0.000 0.263 68 G HA3 -0.332 3.633 3.960 0.009 0.000 0.263 68 G C 0.887 175.796 174.900 0.014 0.000 0.989 68 G CA 0.994 46.100 45.100 0.011 0.000 0.692 68 G HN 0.067 8.303 8.290 0.015 0.063 0.526 69 S N 1.474 117.186 115.700 0.020 0.000 2.436 69 S HA -0.143 4.338 4.470 0.019 0.000 0.228 69 S C 1.427 176.039 174.600 0.019 0.000 1.014 69 S CA 1.168 59.381 58.200 0.022 0.000 0.950 69 S CB 1.381 64.600 63.200 0.031 0.000 0.784 69 S HN -0.383 8.234 8.310 0.024 -0.293 0.504 70 G N 2.521 111.332 108.800 0.019 0.000 2.258 70 G HA2 -0.339 3.686 3.960 0.009 0.000 0.233 70 G HA3 -0.339 3.627 3.960 0.010 0.000 0.233 70 G C -0.825 174.086 174.900 0.019 0.000 1.006 70 G CA 0.148 45.256 45.100 0.013 0.000 0.620 70 G HN 0.334 8.848 8.290 0.020 -0.212 0.511 71 T N -0.202 114.370 114.554 0.029 0.000 2.874 71 T HA 0.114 4.479 4.350 0.024 0.000 0.281 71 T C -0.300 174.439 174.700 0.064 0.000 0.994 71 T CA -1.839 60.283 62.100 0.037 0.000 1.015 71 T CB 1.117 70.010 68.868 0.041 0.000 1.028 71 T HN -0.544 7.621 8.240 0.032 0.093 0.523 72 V N 1.914 121.877 119.914 0.082 0.000 2.284 72 V HA 0.322 4.714 4.120 0.142 -0.187 0.274 72 V C -0.998 175.237 176.094 0.235 0.000 1.023 72 V CA -1.983 60.409 62.300 0.154 0.000 0.808 72 V CB -0.020 31.908 31.823 0.175 0.000 1.035 72 V HN -0.232 7.989 8.190 0.052 0.000 0.445 73 D N 7.632 128.194 120.400 0.270 0.000 2.387 73 D HA 0.149 5.110 4.640 0.534 0.000 0.251 73 D C 0.344 176.949 176.300 0.509 0.000 1.141 73 D CA -1.567 52.675 54.000 0.403 0.000 0.987 73 D CB 3.009 43.968 40.800 0.265 0.000 1.116 73 D HN -0.530 8.174 8.370 0.205 -0.212 0.491 74 F N 0.720 120.836 119.950 0.276 0.000 2.214 74 F HA -0.352 4.442 4.527 0.446 0.000 0.302 74 F C 0.989 176.915 175.800 0.210 0.000 1.063 74 F CA 3.256 61.384 58.000 0.214 0.000 1.319 74 F CB 0.201 39.134 39.000 -0.112 0.000 1.046 74 F HN 0.638 9.230 8.300 0.488 0.000 0.505 75 D N -2.155 118.359 120.400 0.190 0.000 2.075 75 D HA -0.238 4.394 4.640 -0.013 0.000 0.196 75 D C 2.149 178.472 176.300 0.037 0.000 0.985 75 D CA 3.591 57.626 54.000 0.059 0.000 0.834 75 D CB -1.032 39.822 40.800 0.090 0.000 0.987 75 D HN -0.506 8.238 8.370 0.262 -0.217 0.452 76 E N 0.395 120.654 120.200 0.097 0.000 2.112 76 E HA -0.236 4.120 4.350 0.010 0.000 0.190 76 E C 2.018 178.664 176.600 0.077 0.000 0.979 76 E CA 2.506 58.943 56.400 0.061 0.000 0.814 76 E CB -0.020 29.727 29.700 0.077 0.000 0.762 76 E HN -0.248 8.195 8.360 0.140 0.000 0.460 77 F N 1.652 121.615 119.950 0.022 0.000 2.085 77 F HA -0.368 4.157 4.527 -0.004 0.000 0.299 77 F C 1.182 176.932 175.800 -0.084 0.000 1.096 77 F CA 3.361 61.373 58.000 0.019 0.000 1.227 77 F CB 0.009 39.132 39.000 0.205 0.000 0.983 77 F HN 0.732 9.140 8.300 0.370 0.113 0.482 78 L N -3.181 117.886 121.223 -0.260 0.000 2.023 78 L HA -0.381 3.584 4.340 -0.626 0.000 0.205 78 L C 1.882 178.574 176.870 -0.296 0.000 1.073 78 L CA 2.999 57.587 54.840 -0.421 0.000 0.745 78 L CB -0.016 41.815 42.059 -0.379 0.000 0.900 78 L HN -0.844 7.348 8.230 -0.061 0.001 0.435 79 V N -0.569 119.239 119.914 -0.176 0.000 2.439 79 V HA -0.547 3.532 4.120 -0.067 0.000 0.253 79 V C 2.170 178.167 176.094 -0.162 0.000 1.074 79 V CA 4.694 66.925 62.300 -0.115 0.000 1.076 79 V CB -0.399 31.380 31.823 -0.074 0.000 0.664 79 V HN -0.745 7.358 8.190 -0.144 0.000 0.461 80 M N -1.719 117.759 119.600 -0.203 0.000 2.175 80 M HA -0.457 3.912 4.480 -0.184 0.000 0.264 80 M C 1.907 178.055 176.300 -0.253 0.000 1.063 80 M CA 3.882 59.054 55.300 -0.213 0.000 1.119 80 M CB 0.024 32.505 32.600 -0.200 0.000 1.377 80 M HN 0.064 8.212 8.290 -0.203 0.020 0.415 81 M N -0.217 119.172 119.600 -0.353 0.000 2.098 81 M HA -0.391 3.900 4.480 -0.314 0.000 0.262 81 M C 1.891 178.070 176.300 -0.202 0.000 1.072 81 M CA 4.196 59.289 55.300 -0.344 0.000 1.133 81 M CB 0.265 32.539 32.600 -0.544 0.000 1.344 81 M HN -0.092 7.815 8.290 -0.430 0.125 0.414 82 V N -1.880 117.938 119.914 -0.161 0.000 2.660 82 V HA -0.333 3.759 4.120 -0.046 0.000 0.257 82 V C 0.787 176.892 176.094 0.019 0.000 1.088 82 V CA 2.726 64.999 62.300 -0.046 0.000 1.106 82 V CB -0.061 31.761 31.823 -0.001 0.000 0.686 82 V HN -0.193 7.873 8.190 -0.206 0.000 0.481 83 R N -4.076 116.405 120.500 -0.031 0.000 2.189 83 R HA 0.012 4.416 4.340 0.107 0.000 0.203 83 R C 0.264 176.532 176.300 -0.053 0.000 1.012 83 R CA 2.220 58.302 56.100 -0.030 0.000 1.015 83 R CB 0.369 30.549 30.300 -0.199 0.000 0.938 83 R HN -0.686 7.381 8.270 -0.098 0.143 0.472 84 C N -3.246 116.000 119.300 -0.090 0.000 2.906 84 C HA -0.009 4.412 4.460 -0.065 0.000 0.274 84 C C 1.237 176.185 174.990 -0.070 0.000 1.257 84 C CA -0.531 58.437 59.018 -0.083 0.000 1.695 84 C CB 1.507 29.178 27.740 -0.114 0.000 1.958 84 C HN -0.542 7.503 8.230 -0.120 0.113 0.619 85 M N -2.184 117.375 119.600 -0.068 0.000 2.495 85 M HA 0.063 4.511 4.480 -0.052 0.000 0.237 85 M C -1.283 175.005 176.300 -0.020 0.000 1.131 85 M CA 1.286 56.556 55.300 -0.051 0.000 1.032 85 M CB 0.303 32.862 32.600 -0.068 0.000 1.513 85 M HN -0.030 8.090 8.290 -0.072 0.127 0.488 86 K N -0.623 119.772 120.400 -0.009 0.000 2.221 86 K HA 0.118 4.440 4.320 0.002 0.000 0.243 86 K C -1.119 175.483 176.600 0.004 0.000 0.968 86 K CA -0.902 55.388 56.287 0.004 0.000 0.846 86 K CB 1.940 34.452 32.500 0.020 0.000 1.141 86 K HN -0.743 7.442 8.250 -0.012 0.058 0.434 87 D N 2.034 122.437 120.400 0.005 0.000 2.402 87 D HA -0.003 4.637 4.640 -0.001 0.000 0.235 87 D C -0.790 175.515 176.300 0.008 0.000 1.226 87 D CA 1.039 55.041 54.000 0.003 0.000 0.918 87 D CB -0.277 40.524 40.800 0.002 0.000 1.043 87 D HN 0.165 8.537 8.370 0.005 0.000 0.506 88 D N 2.162 122.568 120.400 0.010 0.000 2.720 88 D HA 0.144 4.795 4.640 0.019 0.000 0.285 88 D C -0.485 175.820 176.300 0.009 0.000 1.359 88 D CA -0.327 53.684 54.000 0.018 0.000 0.818 88 D CB 0.023 40.847 40.800 0.039 0.000 1.108 88 D HN -0.112 8.261 8.370 0.005 0.000 0.474 89 S N 0.000 115.701 115.700 0.002 0.000 2.498 89 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 89 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 89 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 89 S HN 0.000 8.252 8.310 0.001 0.059 0.517