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 2ko5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGNKQAKAPE SKDSPRASLI PDATHLGPQF CKSCWFENKG LVECNNHYLC DATA SEQUENCE LNCLTLLLSV SNRCPICKMP LPTKLRPSAA PTAPPTGAAD SIRPPPYSP 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 G N 3.873 112.673 108.800 -0.000 0.000 2.782 2 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.228 2 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.228 2 G C -1.367 173.533 174.900 -0.001 0.000 1.372 2 G CA -0.557 44.542 45.100 -0.000 0.000 0.862 2 G HN 0.220 8.510 8.290 -0.000 0.000 0.547 3 N N 1.453 120.152 118.700 -0.001 0.000 2.400 3 N HA 0.132 4.871 4.740 -0.001 0.000 0.288 3 N C -0.028 175.481 175.510 -0.001 0.000 1.024 3 N CA -0.459 52.591 53.050 -0.001 0.000 0.894 3 N CB 1.225 39.712 38.487 -0.001 0.000 1.173 3 N HN 0.246 8.625 8.380 -0.001 0.000 0.487 4 K N 2.303 122.703 120.400 -0.001 0.000 2.365 4 K HA -0.132 4.187 4.320 -0.001 0.000 0.197 4 K C 0.362 176.961 176.600 -0.002 0.000 1.042 4 K CA 1.225 57.511 56.287 -0.001 0.000 0.987 4 K CB 0.181 32.680 32.500 -0.001 0.000 0.779 4 K HN 0.474 8.723 8.250 -0.001 0.000 0.484 5 Q N -3.497 116.302 119.800 -0.002 0.000 2.360 5 Q HA 0.010 4.349 4.340 -0.002 0.000 0.202 5 Q C -0.806 175.193 176.000 -0.002 0.000 0.915 5 Q CA -0.226 55.575 55.803 -0.002 0.000 0.943 5 Q CB 0.552 29.289 28.738 -0.002 0.000 1.064 5 Q HN -0.196 8.039 8.270 -0.001 0.034 0.511 6 A N -0.252 122.566 122.820 -0.002 0.000 2.431 6 A HA 0.156 4.474 4.320 -0.002 0.000 0.318 6 A C -1.145 176.438 177.584 -0.002 0.000 1.330 6 A CA -0.623 51.413 52.037 -0.002 0.000 0.804 6 A CB 0.142 19.141 19.000 -0.001 0.000 1.135 6 A HN -0.827 7.269 8.150 -0.002 0.053 0.483 7 K N 3.373 123.772 120.400 -0.002 0.000 5.728 7 K HA -0.366 3.953 4.320 -0.002 0.000 0.427 7 K C -1.537 175.062 176.600 -0.002 0.000 1.056 7 K CA 0.116 56.402 56.287 -0.002 0.000 1.274 7 K CB -0.715 31.784 32.500 -0.002 0.000 1.831 7 K HN 0.425 8.673 8.250 -0.002 0.000 0.384 8 A N 2.845 125.664 122.820 -0.002 0.000 2.269 8 A HA 0.442 4.761 4.320 -0.002 0.000 0.327 8 A C -1.473 176.110 177.584 -0.002 0.000 1.112 8 A CA -1.406 50.630 52.037 -0.002 0.000 0.865 8 A CB 0.751 19.750 19.000 -0.002 0.000 1.227 8 A HN 0.059 8.207 8.150 -0.002 0.000 0.498 9 P HA 0.159 4.578 4.420 -0.001 0.000 0.274 9 P C -1.514 175.785 177.300 -0.002 0.000 1.231 9 P CA -0.200 62.899 63.100 -0.001 0.000 0.790 9 P CB 0.859 32.559 31.700 -0.001 0.000 0.951 10 E N 0.146 120.344 120.200 -0.002 0.000 2.248 10 E HA 0.297 4.645 4.350 -0.003 0.000 0.267 10 E C -1.033 175.566 176.600 -0.002 0.000 0.877 10 E CA -0.447 55.951 56.400 -0.003 0.000 0.759 10 E CB 1.659 31.357 29.700 -0.004 0.000 1.182 10 E HN 0.090 8.449 8.360 -0.002 0.000 0.418 11 S N 1.370 117.069 115.700 -0.003 0.000 2.541 11 S HA 0.122 4.591 4.470 -0.002 0.000 0.280 11 S C -0.583 174.015 174.600 -0.003 0.000 1.112 11 S CA -0.253 57.945 58.200 -0.002 0.000 0.925 11 S CB 1.355 64.554 63.200 -0.001 0.000 1.067 11 S HN 0.185 8.493 8.310 -0.003 0.000 0.479 12 K N 6.015 126.413 120.400 -0.003 0.000 2.183 12 K HA 0.045 4.362 4.320 -0.005 0.000 0.272 12 K C -1.056 175.542 176.600 -0.003 0.000 1.113 12 K CA 0.085 56.370 56.287 -0.004 0.000 0.949 12 K CB -0.503 31.995 32.500 -0.004 0.000 1.365 12 K HN 0.357 8.606 8.250 -0.002 0.000 0.420 13 D N 4.097 124.495 120.400 -0.003 0.000 2.345 13 D HA 0.071 4.710 4.640 -0.002 0.000 0.247 13 D C 0.187 176.485 176.300 -0.003 0.000 1.108 13 D CA 0.523 54.521 54.000 -0.002 0.000 0.894 13 D CB 0.783 41.581 40.800 -0.003 0.000 1.203 13 D HN -0.217 8.150 8.370 -0.004 0.000 0.430 14 S N 1.527 117.226 115.700 -0.002 0.000 3.367 14 S HA -0.179 4.291 4.470 -0.000 0.000 0.479 14 S C -1.882 172.717 174.600 -0.002 0.000 0.735 14 S CA -0.826 57.374 58.200 -0.001 0.000 1.365 14 S CB 0.546 63.744 63.200 -0.002 0.000 1.037 14 S HN 0.091 8.401 8.310 -0.001 0.000 0.752 15 P HA 0.133 4.551 4.420 -0.003 0.000 0.274 15 P C -0.923 176.377 177.300 -0.001 0.000 1.237 15 P CA -0.091 63.008 63.100 -0.001 0.000 0.793 15 P CB 0.623 32.324 31.700 0.002 0.000 0.977 16 R N -0.074 120.424 120.500 -0.003 0.000 2.490 16 R HA 0.025 4.362 4.340 -0.004 0.000 0.280 16 R C -0.281 176.020 176.300 0.002 0.000 1.077 16 R CA -0.098 56.000 56.100 -0.004 0.000 1.065 16 R CB 0.297 30.591 30.300 -0.010 0.000 1.003 16 R HN 0.135 8.402 8.270 -0.004 0.000 0.470 17 A N 2.055 124.877 122.820 0.004 0.000 2.422 17 A HA 0.318 4.645 4.320 0.013 0.000 0.302 17 A C -1.066 176.525 177.584 0.012 0.000 1.041 17 A CA -0.197 51.846 52.037 0.010 0.000 0.708 17 A CB 1.505 20.511 19.000 0.010 0.000 1.257 17 A HN 0.258 8.408 8.150 0.001 0.000 0.414 18 S N 1.774 117.485 115.700 0.018 0.000 2.783 18 S HA 0.101 4.581 4.470 0.017 0.000 0.205 18 S C -0.289 174.329 174.600 0.031 0.000 0.910 18 S CA 0.524 58.738 58.200 0.023 0.000 0.861 18 S CB 0.357 63.573 63.200 0.027 0.000 0.830 18 S HN 0.254 8.577 8.310 0.022 0.000 0.630 19 L N 1.958 123.205 121.223 0.040 0.000 2.333 19 L HA 0.186 4.553 4.340 0.044 0.000 0.280 19 L C -0.838 176.055 176.870 0.037 0.000 1.004 19 L CA -0.505 54.362 54.840 0.046 0.000 0.820 19 L CB 1.050 43.146 42.059 0.063 0.000 1.247 19 L HN -0.346 7.909 8.230 0.041 0.000 0.416 20 I N 3.201 123.790 120.570 0.032 0.000 2.133 20 I HA -0.109 4.075 4.170 0.023 0.000 0.238 20 I C -1.000 175.132 176.117 0.026 0.000 1.074 20 I CA 1.161 62.477 61.300 0.026 0.000 1.342 20 I CB -0.754 37.259 38.000 0.022 0.000 1.053 20 I HN 0.316 8.546 8.210 0.033 0.000 0.404 21 P HA 0.100 4.531 4.420 0.019 0.000 0.274 21 P C -1.361 175.955 177.300 0.028 0.000 1.237 21 P CA -0.591 62.524 63.100 0.025 0.000 0.793 21 P CB 0.499 32.215 31.700 0.028 0.000 0.977 22 D N -1.311 119.100 120.400 0.018 0.000 2.264 22 D HA -0.139 4.515 4.640 0.023 0.000 0.208 22 D C 0.510 176.821 176.300 0.019 0.000 0.966 22 D CA 0.895 54.904 54.000 0.016 0.000 0.864 22 D CB -0.196 40.605 40.800 0.001 0.000 0.933 22 D HN 0.002 8.379 8.370 0.012 0.000 0.499 23 A N -0.295 122.535 122.820 0.015 0.000 2.483 23 A HA -0.021 4.293 4.320 -0.009 0.000 0.238 23 A C -0.056 177.552 177.584 0.040 0.000 1.070 23 A CA 0.838 52.880 52.037 0.009 0.000 0.770 23 A CB 0.627 19.627 19.000 0.001 0.000 1.008 23 A HN -0.510 7.615 8.150 0.014 0.035 0.497 24 T N 0.292 114.866 114.554 0.033 0.000 2.896 24 T HA 0.200 4.631 4.350 0.134 0.000 0.297 24 T C -0.980 173.755 174.700 0.059 0.000 1.108 24 T CA -1.085 61.075 62.100 0.099 0.000 1.004 24 T CB 1.282 70.239 68.868 0.147 0.000 1.159 24 T HN -0.303 7.932 8.240 -0.008 0.000 0.499 25 H N 5.372 124.500 119.070 0.096 0.000 2.523 25 H HA 0.134 4.726 4.556 0.059 0.000 0.345 25 H C -0.633 174.782 175.328 0.146 0.000 1.261 25 H CA -0.572 55.528 56.048 0.087 0.000 1.343 25 H CB 1.579 31.383 29.762 0.070 0.000 1.650 25 H HN 0.045 8.500 8.280 0.291 0.000 0.591 26 L N 2.179 123.562 121.223 0.267 0.000 2.454 26 L HA 0.074 4.626 4.340 0.353 0.000 0.284 26 L C -0.243 176.792 176.870 0.274 0.000 1.139 26 L CA 0.468 55.471 54.840 0.273 0.000 0.911 26 L CB -1.738 40.422 42.059 0.169 0.000 1.262 26 L HN 0.491 8.889 8.230 0.280 0.000 0.453 27 G N 7.194 116.176 108.800 0.303 0.000 2.607 27 G HA2 0.184 4.227 3.960 0.139 0.000 0.162 27 G HA3 0.184 4.230 3.960 0.143 0.000 0.162 27 G C -2.215 172.735 174.900 0.083 0.000 1.583 27 G CA 0.278 45.476 45.100 0.164 0.000 0.779 27 G HN 0.483 9.046 8.290 0.454 0.000 0.747 28 P HA 0.114 4.565 4.420 0.053 0.000 0.272 28 P C -1.977 175.068 177.300 -0.426 0.000 1.223 28 P CA -0.457 62.608 63.100 -0.058 0.000 0.784 28 P CB 1.138 32.820 31.700 -0.030 0.000 0.923 29 Q N 0.658 120.350 119.800 -0.180 0.000 3.064 29 Q HA 0.165 3.778 4.340 -1.211 0.000 0.258 29 Q C -1.827 173.945 176.000 -0.381 0.000 0.972 29 Q CA -0.519 54.986 55.803 -0.496 0.000 0.761 29 Q CB 0.819 29.410 28.738 -0.245 0.000 1.281 29 Q HN 0.217 8.622 8.270 0.224 0.000 0.455 30 F N -0.224 119.546 119.950 -0.300 0.000 2.569 30 F HA 0.228 4.745 4.527 -0.016 0.000 0.312 30 F C -0.439 175.340 175.800 -0.035 0.000 1.109 30 F CA -1.150 56.810 58.000 -0.067 0.000 0.919 30 F CB 3.733 42.746 39.000 0.021 0.000 1.211 30 F HN -0.347 7.826 8.300 -0.212 0.000 0.446 31 C N 6.008 125.370 119.300 0.103 0.000 2.555 31 C HA 0.004 4.502 4.460 0.065 0.000 0.385 31 C C -0.064 174.865 174.990 -0.101 0.000 1.296 31 C CA 0.044 59.076 59.018 0.023 0.000 1.757 31 C CB 0.949 28.676 27.740 -0.022 0.000 2.445 31 C HN 0.846 9.123 8.230 0.078 0.000 0.571 32 K N 6.675 127.004 120.400 -0.118 0.000 2.353 32 K HA 0.009 3.912 4.320 -0.695 0.000 0.195 32 K C 0.401 176.837 176.600 -0.273 0.000 1.031 32 K CA 0.747 56.842 56.287 -0.321 0.000 1.079 32 K CB 0.181 32.605 32.500 -0.127 0.000 0.857 32 K HN 0.553 8.804 8.250 0.002 0.000 0.535 33 S N -0.331 115.252 115.700 -0.195 0.000 2.329 33 S HA -0.123 4.259 4.470 -0.147 0.000 0.215 33 S C 1.432 175.848 174.600 -0.306 0.000 1.031 33 S CA 2.284 60.368 58.200 -0.194 0.000 0.985 33 S CB 0.337 63.456 63.200 -0.135 0.000 0.917 33 S HN 0.211 8.392 8.310 -0.140 0.046 0.441 34 C N -1.135 117.860 119.300 -0.509 0.000 2.486 34 C HA -0.028 4.068 4.460 -0.605 0.000 0.279 34 C C -0.979 173.629 174.990 -0.637 0.000 1.302 34 C CA 0.356 58.849 59.018 -0.875 0.000 1.720 34 C CB 1.186 27.958 27.740 -1.613 0.000 2.030 34 C HN 0.093 8.031 8.230 -0.488 0.000 0.490 35 W N -5.232 115.983 121.300 -0.142 0.000 3.131 35 W HA 0.009 4.529 4.660 -0.233 0.000 0.346 35 W C -2.885 173.505 176.519 -0.215 0.000 0.986 35 W CA -2.091 55.157 57.345 -0.161 0.000 1.016 35 W CB -0.596 28.869 29.460 0.007 0.000 1.466 35 W HN -1.094 6.726 8.180 -0.600 0.000 0.546 36 F N 1.899 122.095 119.950 0.410 0.000 2.619 36 F HA 0.250 4.980 4.527 0.339 0.000 0.350 36 F C -0.175 175.817 175.800 0.319 0.000 1.259 36 F CA 0.492 58.688 58.000 0.327 0.000 1.204 36 F CB -0.334 38.792 39.000 0.210 0.000 1.556 36 F HN -0.029 8.619 8.300 0.580 0.000 0.650 37 E N 1.731 122.213 120.200 0.470 0.000 2.383 37 E HA 0.196 4.678 4.350 0.220 0.000 0.275 37 E C -1.166 175.541 176.600 0.178 0.000 0.918 37 E CA -1.460 55.113 56.400 0.287 0.000 0.764 37 E CB 3.383 33.224 29.700 0.236 0.000 1.252 37 E HN -0.440 8.197 8.360 0.462 0.000 0.449 38 N N 0.295 119.041 118.700 0.075 0.000 2.351 38 N HA 0.133 4.837 4.740 -0.061 0.000 0.254 38 N C 0.946 176.458 175.510 0.003 0.000 1.241 38 N CA -0.402 52.632 53.050 -0.026 0.000 0.883 38 N CB 0.020 38.443 38.487 -0.107 0.000 1.202 38 N HN 0.457 8.882 8.380 0.076 0.000 0.512 39 K N 0.536 120.965 120.400 0.049 0.000 2.057 39 K HA -0.079 4.252 4.320 0.017 0.000 0.207 39 K C 0.498 177.118 176.600 0.033 0.000 1.049 39 K CA 2.087 58.397 56.287 0.038 0.000 0.931 39 K CB 0.159 32.695 32.500 0.060 0.000 0.714 39 K HN 0.139 8.379 8.250 0.091 0.064 0.440 40 G N -1.875 106.953 108.800 0.047 0.000 4.613 40 G HA2 0.158 4.123 3.960 0.009 0.000 0.232 40 G HA3 0.158 4.139 3.960 0.036 0.000 0.232 40 G C -2.493 172.414 174.900 0.012 0.000 0.947 40 G CA -0.714 44.402 45.100 0.026 0.000 0.715 40 G HN -0.311 8.025 8.290 0.077 0.000 0.518 41 L N 1.741 122.957 121.223 -0.012 0.000 2.453 41 L HA -0.072 4.257 4.340 -0.017 0.000 0.272 41 L C -1.524 175.328 176.870 -0.030 0.000 1.182 41 L CA 0.851 55.672 54.840 -0.031 0.000 0.858 41 L CB 1.056 43.063 42.059 -0.086 0.000 1.120 41 L HN -0.233 7.984 8.230 -0.022 0.000 0.474 42 V N 6.818 126.712 119.914 -0.034 0.000 2.588 42 V HA 0.216 4.317 4.120 -0.031 0.000 0.304 42 V C -1.852 174.210 176.094 -0.053 0.000 1.042 42 V CA -1.189 61.085 62.300 -0.043 0.000 0.877 42 V CB 2.998 34.786 31.823 -0.058 0.000 0.996 42 V HN 0.721 8.763 8.190 -0.039 0.125 0.425 43 E N 6.634 126.818 120.200 -0.027 0.000 2.044 43 E HA 0.015 4.379 4.350 0.024 0.000 0.282 43 E C -0.742 175.767 176.600 -0.153 0.000 1.031 43 E CA -0.509 55.874 56.400 -0.028 0.000 0.824 43 E CB 0.106 29.846 29.700 0.067 0.000 1.076 43 E HN 0.259 8.608 8.360 -0.018 0.000 0.395 44 C N 6.692 125.810 119.300 -0.302 0.000 2.705 44 C HA -0.068 4.287 4.460 -0.175 0.000 0.348 44 C C 1.357 176.221 174.990 -0.209 0.000 1.386 44 C CA 0.213 59.075 59.018 -0.260 0.000 2.361 44 C CB 1.540 29.042 27.740 -0.396 0.000 2.486 44 C HN 0.500 8.475 8.230 -0.424 0.000 0.728 45 N N 1.579 120.202 118.700 -0.129 0.000 1.997 45 N HA -0.213 4.472 4.740 -0.092 0.000 0.198 45 N C 0.165 175.577 175.510 -0.163 0.000 1.063 45 N CA 3.030 56.014 53.050 -0.110 0.000 0.860 45 N CB -0.085 38.360 38.487 -0.071 0.000 1.063 45 N HN 0.416 8.740 8.380 -0.093 0.000 0.424 46 N N -2.497 116.111 118.700 -0.152 0.000 2.321 46 N HA 0.069 4.677 4.740 -0.221 0.000 0.242 46 N C -2.415 172.961 175.510 -0.223 0.000 1.141 46 N CA -0.093 52.843 53.050 -0.190 0.000 0.864 46 N CB 0.424 38.833 38.487 -0.130 0.000 1.100 46 N HN 0.138 8.456 8.380 -0.102 0.000 0.510 47 H N -1.842 116.942 119.070 -0.475 0.000 2.996 47 H HA 0.185 4.492 4.556 -0.415 0.000 0.368 47 H C -2.880 172.099 175.328 -0.582 0.000 1.185 47 H CA -1.089 54.687 56.048 -0.453 0.000 1.160 47 H CB 2.806 32.444 29.762 -0.208 0.000 1.820 47 H HN -1.068 6.807 8.280 -0.359 0.189 0.547 48 Y N 0.880 121.125 120.300 -0.093 0.000 2.328 48 Y HA 0.361 4.746 4.550 -0.276 0.000 0.336 48 Y C -1.416 174.317 175.900 -0.279 0.000 0.960 48 Y CA -1.317 56.652 58.100 -0.218 0.000 1.134 48 Y CB 1.522 39.970 38.460 -0.020 0.000 1.166 48 Y HN 0.312 8.744 8.280 0.254 0.000 0.464 49 L N 2.242 123.319 121.223 -0.244 0.000 2.434 49 L HA 0.624 4.947 4.340 -0.028 0.000 0.260 49 L C -1.890 174.928 176.870 -0.086 0.000 0.983 49 L CA -1.664 53.101 54.840 -0.125 0.000 0.820 49 L CB 5.139 47.102 42.059 -0.161 0.000 1.361 49 L HN 0.551 8.620 8.230 -0.269 0.000 0.410 50 C N 1.626 120.891 119.300 -0.060 0.000 2.358 50 C HA 0.584 5.098 4.460 -0.027 -0.070 0.354 50 C C 0.345 175.320 174.990 -0.024 0.000 1.183 50 C CA -2.775 56.226 59.018 -0.027 0.000 2.150 50 C CB 3.422 31.173 27.740 0.018 0.000 2.361 50 C HN 0.139 8.323 8.230 -0.077 0.000 0.535 51 L N 1.358 122.578 121.223 -0.004 0.000 2.261 51 L HA -0.312 4.020 4.340 -0.013 0.000 0.216 51 L C 1.706 178.586 176.870 0.016 0.000 1.114 51 L CA 3.064 57.905 54.840 0.001 0.000 0.777 51 L CB -0.041 42.023 42.059 0.009 0.000 0.910 51 L HN 1.033 9.157 8.230 0.001 0.107 0.440 52 N N -1.549 117.180 118.700 0.047 0.000 2.043 52 N HA -0.284 4.517 4.740 0.102 0.000 0.193 52 N C 1.607 177.122 175.510 0.008 0.000 1.037 52 N CA 3.800 56.904 53.050 0.090 0.000 0.851 52 N CB 0.077 38.706 38.487 0.237 0.000 1.027 52 N HN 0.189 8.566 8.380 0.058 0.038 0.422 53 C N -2.454 116.792 119.300 -0.090 0.000 2.551 53 C HA 0.075 4.457 4.460 -0.130 0.000 0.277 53 C C 1.483 176.423 174.990 -0.082 0.000 1.349 53 C CA 1.110 60.038 59.018 -0.149 0.000 1.750 53 C CB 0.856 28.414 27.740 -0.304 0.000 2.058 53 C HN -0.720 7.451 8.230 -0.098 0.000 0.518 54 L N 1.848 123.036 121.223 -0.059 0.000 2.046 54 L HA -0.294 4.031 4.340 -0.025 0.000 0.208 54 L C 0.550 177.407 176.870 -0.022 0.000 1.077 54 L CA 3.008 57.828 54.840 -0.033 0.000 0.747 54 L CB 0.115 42.153 42.059 -0.036 0.000 0.896 54 L HN 0.459 8.652 8.230 -0.063 0.000 0.432 55 T N -1.298 113.247 114.554 -0.016 0.000 2.746 55 T HA -0.353 3.993 4.350 -0.007 0.000 0.267 55 T C 2.548 177.243 174.700 -0.009 0.000 1.039 55 T CA 3.762 65.858 62.100 -0.007 0.000 1.142 55 T CB -0.076 68.794 68.868 0.003 0.000 0.866 55 T HN -0.620 7.502 8.240 -0.015 0.109 0.444 56 L N 0.824 122.039 121.223 -0.013 0.000 2.046 56 L HA -0.284 4.053 4.340 -0.006 0.000 0.208 56 L C 1.127 177.986 176.870 -0.018 0.000 1.077 56 L CA 2.725 57.556 54.840 -0.014 0.000 0.747 56 L CB 0.161 42.206 42.059 -0.022 0.000 0.896 56 L HN -0.368 7.851 8.230 -0.017 0.000 0.432 57 L N -5.290 115.919 121.223 -0.025 0.000 2.629 57 L HA 0.119 4.447 4.340 -0.021 0.000 0.230 57 L C -0.742 176.120 176.870 -0.013 0.000 1.151 57 L CA -0.694 54.133 54.840 -0.022 0.000 0.924 57 L CB -0.098 41.944 42.059 -0.027 0.000 1.137 57 L HN -0.747 7.465 8.230 -0.030 0.000 0.457 58 L N -3.131 118.085 121.223 -0.011 0.000 0.609 58 L HA -0.384 3.951 4.340 -0.008 0.000 0.356 58 L C 0.305 177.172 176.870 -0.006 0.000 1.005 58 L CA -0.109 54.726 54.840 -0.008 0.000 1.222 58 L CB 0.205 42.259 42.059 -0.008 0.000 0.046 58 L HN -0.636 7.374 8.230 -0.012 0.212 0.101 59 S N 0.043 115.739 115.700 -0.007 0.000 2.335 59 S HA -0.213 4.253 4.470 -0.006 0.000 0.216 59 S C -0.328 174.272 174.600 0.000 0.000 1.032 59 S CA 2.844 61.039 58.200 -0.007 0.000 1.000 59 S CB 0.351 63.542 63.200 -0.015 0.000 0.928 59 S HN 0.226 8.531 8.310 -0.009 0.000 0.434 60 V N -7.015 112.896 119.914 -0.004 0.000 3.076 60 V HA 0.402 4.522 4.120 -0.001 0.000 0.374 60 V C -0.691 175.399 176.094 -0.007 0.000 1.303 60 V CA -1.756 60.542 62.300 -0.004 0.000 1.602 60 V CB 0.056 31.877 31.823 -0.005 0.000 1.167 60 V HN -0.580 7.605 8.190 -0.007 0.000 0.596 61 S N 2.097 117.793 115.700 -0.007 0.000 2.359 61 S HA -0.306 4.159 4.470 -0.007 0.000 0.224 61 S C 0.682 175.277 174.600 -0.008 0.000 1.035 61 S CA 2.532 60.728 58.200 -0.007 0.000 1.018 61 S CB 0.357 63.553 63.200 -0.007 0.000 0.876 61 S HN 0.234 8.540 8.310 -0.006 0.000 0.448 62 N N -1.489 117.206 118.700 -0.009 0.000 2.559 62 N HA -0.034 4.701 4.740 -0.009 0.000 0.247 62 N C -1.798 173.705 175.510 -0.011 0.000 1.063 62 N CA 1.087 54.131 53.050 -0.010 0.000 0.876 62 N CB 1.106 39.587 38.487 -0.010 0.000 1.608 62 N HN -0.014 8.361 8.380 -0.009 0.000 0.467 63 R N -2.074 118.419 120.500 -0.012 0.000 2.629 63 R HA 0.108 4.440 4.340 -0.013 0.000 0.266 63 R C -2.426 173.866 176.300 -0.013 0.000 1.051 63 R CA -0.362 55.730 56.100 -0.014 0.000 0.895 63 R CB 2.164 32.454 30.300 -0.018 0.000 1.246 63 R HN -0.396 7.867 8.270 -0.012 0.000 0.459 64 C N 6.194 125.488 119.300 -0.010 0.000 2.442 64 C HA 0.341 4.805 4.460 0.007 0.000 0.362 64 C C -0.845 174.122 174.990 -0.038 0.000 1.242 64 C CA -2.782 56.235 59.018 -0.002 0.000 1.741 64 C CB 1.707 29.465 27.740 0.031 0.000 2.378 64 C HN 0.557 8.781 8.230 -0.010 0.000 0.549 65 P HA -0.099 4.285 4.420 -0.061 0.000 0.219 65 P C 0.262 177.485 177.300 -0.128 0.000 1.150 65 P CA 1.965 65.021 63.100 -0.074 0.000 0.814 65 P CB 0.378 32.041 31.700 -0.062 0.000 0.787 66 I N -2.799 117.645 120.570 -0.210 0.000 2.286 66 I HA -0.273 3.731 4.170 -0.277 0.000 0.245 66 I C 1.294 177.209 176.117 -0.336 0.000 1.104 66 I CA 2.141 63.213 61.300 -0.381 0.000 1.397 66 I CB -0.355 37.145 38.000 -0.833 0.000 1.072 66 I HN 0.045 8.150 8.210 -0.176 0.000 0.417 67 C N -0.037 119.106 119.300 -0.261 0.000 2.422 67 C HA -0.259 4.115 4.460 -0.142 0.000 0.286 67 C C 0.045 174.976 174.990 -0.099 0.000 1.412 67 C CA 2.584 61.522 59.018 -0.133 0.000 1.786 67 C CB 0.372 28.087 27.740 -0.042 0.000 1.835 67 C HN -0.170 7.927 8.230 -0.222 0.000 0.533 68 K N -3.845 116.497 120.400 -0.096 0.000 3.130 68 K HA -0.411 3.870 4.320 -0.066 0.000 0.282 68 K C -1.167 175.402 176.600 -0.051 0.000 1.145 68 K CA 1.297 57.542 56.287 -0.069 0.000 0.831 68 K CB -1.579 30.880 32.500 -0.069 0.000 1.226 68 K HN -0.437 7.585 8.250 -0.112 0.161 0.478 69 M N -2.704 116.869 119.600 -0.046 0.000 2.575 69 M HA 0.409 4.870 4.480 -0.032 0.000 0.284 69 M C -2.905 173.378 176.300 -0.028 0.000 1.253 69 M CA -2.483 52.796 55.300 -0.034 0.000 0.861 69 M CB 3.821 36.400 32.600 -0.035 0.000 1.733 69 M HN -0.711 7.513 8.290 -0.050 0.037 0.462 70 P HA 0.112 4.521 4.420 -0.019 0.000 0.277 70 P C -1.665 175.625 177.300 -0.017 0.000 1.240 70 P CA -0.609 62.479 63.100 -0.019 0.000 0.798 70 P CB 0.755 32.445 31.700 -0.017 0.000 0.979 71 L N 1.934 123.149 121.223 -0.015 0.000 2.603 71 L HA 0.350 4.681 4.340 -0.015 0.000 0.242 71 L C -1.134 175.729 176.870 -0.012 0.000 1.169 71 L CA -2.685 52.147 54.840 -0.014 0.000 1.029 71 L CB -1.372 40.680 42.059 -0.012 0.000 1.361 71 L HN 0.424 8.646 8.230 -0.014 0.000 0.439 72 P HA 0.206 4.620 4.420 -0.010 0.000 0.272 72 P C -1.171 176.123 177.300 -0.010 0.000 1.223 72 P CA -0.077 63.017 63.100 -0.011 0.000 0.784 72 P CB 0.521 32.215 31.700 -0.011 0.000 0.923 73 T N -1.318 113.230 114.554 -0.009 0.000 2.906 73 T HA 0.241 4.585 4.350 -0.009 0.000 0.295 73 T C -1.199 173.496 174.700 -0.007 0.000 1.075 73 T CA -0.897 61.198 62.100 -0.008 0.000 1.005 73 T CB 2.480 71.343 68.868 -0.008 0.000 1.136 73 T HN -0.284 7.951 8.240 -0.008 0.000 0.498 74 K N 1.537 121.933 120.400 -0.007 0.000 2.371 74 K HA 0.292 4.609 4.320 -0.006 0.000 0.251 74 K C -0.515 176.082 176.600 -0.005 0.000 0.934 74 K CA -0.738 55.545 56.287 -0.006 0.000 0.798 74 K CB 1.282 33.779 32.500 -0.005 0.000 1.204 74 K HN 0.025 8.271 8.250 -0.007 0.000 0.427 75 L N -0.380 120.841 121.223 -0.004 0.000 0.664 75 L HA -0.386 3.952 4.340 -0.004 0.000 0.356 75 L C -1.151 175.716 176.870 -0.004 0.000 1.055 75 L CA 0.882 55.720 54.840 -0.004 0.000 1.223 75 L CB 0.793 42.850 42.059 -0.004 0.000 0.112 75 L HN 0.281 8.508 8.230 -0.004 0.000 0.104 76 R N -1.223 119.274 120.500 -0.004 0.000 2.644 76 R HA 0.343 4.681 4.340 -0.004 0.000 0.271 76 R C -2.657 173.641 176.300 -0.003 0.000 1.687 76 R CA -1.596 54.502 56.100 -0.004 0.000 1.655 76 R CB -0.179 30.119 30.300 -0.004 0.000 1.285 76 R HN 0.026 8.294 8.270 -0.003 0.000 0.643 77 P HA 0.132 4.550 4.420 -0.003 0.000 0.275 77 P C -0.481 176.817 177.300 -0.003 0.000 1.228 77 P CA -0.012 63.086 63.100 -0.003 0.000 0.786 77 P CB 0.519 32.217 31.700 -0.003 0.000 0.927 78 S N -0.743 114.956 115.700 -0.003 0.000 3.473 78 S HA -0.280 4.188 4.470 -0.002 0.000 0.339 78 S C -0.349 174.249 174.600 -0.003 0.000 1.148 78 S CA 0.599 58.797 58.200 -0.003 0.000 0.969 78 S CB -0.208 62.990 63.200 -0.003 0.000 0.936 78 S HN 0.336 8.644 8.310 -0.003 0.000 0.530 79 A N -0.893 121.926 122.820 -0.003 0.000 2.074 79 A HA 0.085 4.403 4.320 -0.003 0.000 0.200 79 A C -1.269 176.313 177.584 -0.003 0.000 1.335 79 A CA 0.930 52.965 52.037 -0.003 0.000 0.922 79 A CB 1.378 20.376 19.000 -0.003 0.000 0.972 79 A HN -0.348 7.759 8.150 -0.003 0.042 0.475 80 A N 0.089 122.908 122.820 -0.002 0.000 3.127 80 A HA 0.397 4.716 4.320 -0.002 0.000 0.319 80 A C -3.017 174.566 177.584 -0.002 0.000 1.104 80 A CA -1.438 50.597 52.037 -0.002 0.000 0.802 80 A CB 0.231 19.230 19.000 -0.002 0.000 1.193 80 A HN -0.037 8.112 8.150 -0.003 0.000 0.479 81 P HA 0.197 4.616 4.420 -0.002 0.000 0.276 81 P C -1.260 176.039 177.300 -0.001 0.000 1.253 81 P CA -0.041 63.058 63.100 -0.002 0.000 0.766 81 P CB 0.012 31.711 31.700 -0.001 0.000 0.845 82 T N 1.102 115.655 114.554 -0.001 0.000 2.906 82 T HA 0.151 4.501 4.350 -0.001 0.000 0.295 82 T C -0.910 173.790 174.700 -0.001 0.000 1.075 82 T CA -1.100 60.999 62.100 -0.001 0.000 1.005 82 T CB 1.301 70.168 68.868 -0.001 0.000 1.136 82 T HN 0.034 8.273 8.240 -0.001 0.000 0.498 83 A N 1.613 124.433 122.820 -0.001 0.000 2.294 83 A HA 0.464 4.784 4.320 -0.001 0.000 0.330 83 A C -1.779 175.805 177.584 -0.001 0.000 1.133 83 A CA -1.205 50.831 52.037 -0.001 0.000 0.836 83 A CB -0.434 18.566 19.000 -0.000 0.000 1.190 83 A HN 0.246 8.395 8.150 -0.001 0.000 0.492 84 P HA 0.311 4.731 4.420 -0.001 0.000 0.274 84 P C -2.175 175.125 177.300 -0.000 0.000 1.246 84 P CA -1.317 61.783 63.100 -0.000 0.000 0.795 84 P CB -0.239 31.461 31.700 -0.000 0.000 1.006 85 P HA 0.163 4.583 4.420 -0.000 0.000 0.274 85 P C -1.467 175.833 177.300 0.000 0.000 1.231 85 P CA -0.115 62.985 63.100 -0.000 0.000 0.790 85 P CB 1.002 32.702 31.700 -0.000 0.000 0.951 86 T N -3.248 111.306 114.554 0.000 0.000 2.906 86 T HA 0.145 4.495 4.350 0.000 0.000 0.295 86 T C -0.242 174.459 174.700 0.000 0.000 1.061 86 T CA -0.843 61.257 62.100 0.000 0.000 1.000 86 T CB 1.832 70.700 68.868 0.000 0.000 1.103 86 T HN -0.262 7.978 8.240 0.000 0.000 0.486 87 G N 3.509 112.309 108.800 0.001 0.000 2.611 87 G HA2 -0.423 3.538 3.960 0.001 0.000 0.301 87 G HA3 -0.423 3.538 3.960 0.001 0.000 0.301 87 G C -0.763 174.138 174.900 0.001 0.000 1.233 87 G CA -0.122 44.979 45.100 0.001 0.000 0.993 87 G HN 0.401 8.692 8.290 0.001 0.000 0.553 88 A N -1.573 121.247 122.820 0.001 0.000 2.783 88 A HA -0.360 3.961 4.320 0.001 0.000 0.292 88 A C -0.660 176.924 177.584 0.001 0.000 1.495 88 A CA 0.614 52.651 52.037 0.001 0.000 0.787 88 A CB -0.677 18.324 19.000 0.000 0.000 1.017 88 A HN 0.195 8.345 8.150 0.001 0.000 0.516 89 A N -3.067 119.754 122.820 0.001 0.000 2.589 89 A HA 0.064 4.385 4.320 0.001 0.000 0.283 89 A C -1.198 176.387 177.584 0.002 0.000 1.187 89 A CA -0.432 51.606 52.037 0.001 0.000 0.957 89 A CB 0.850 19.851 19.000 0.001 0.000 1.175 89 A HN -0.274 7.860 8.150 0.001 0.017 0.532 90 D N -0.463 119.938 120.400 0.002 0.000 2.345 90 D HA 0.011 4.653 4.640 0.003 0.000 0.247 90 D C 0.060 176.362 176.300 0.003 0.000 1.108 90 D CA 0.706 54.708 54.000 0.003 0.000 0.894 90 D CB 0.404 41.206 40.800 0.003 0.000 1.203 90 D HN -0.492 7.821 8.370 0.002 0.058 0.430 91 S N -0.611 115.091 115.700 0.004 0.000 3.367 91 S HA -0.258 4.216 4.470 0.006 0.000 0.479 91 S C -0.575 174.027 174.600 0.003 0.000 0.735 91 S CA 0.755 58.958 58.200 0.004 0.000 1.365 91 S CB 0.178 63.381 63.200 0.004 0.000 1.037 91 S HN 0.294 8.607 8.310 0.004 0.000 0.752 92 I N -2.788 117.784 120.570 0.004 0.000 3.856 92 I HA 0.296 4.467 4.170 0.002 0.000 0.330 92 I C -1.320 174.799 176.117 0.003 0.000 1.546 92 I CA 0.187 61.488 61.300 0.003 0.000 1.132 92 I CB -0.186 37.815 38.000 0.002 0.000 1.157 92 I HN 0.008 8.221 8.210 0.004 0.000 0.440 93 R N -0.503 119.999 120.500 0.004 0.000 2.690 93 R HA 0.379 4.720 4.340 0.002 0.000 0.269 93 R C -2.857 173.445 176.300 0.004 0.000 1.037 93 R CA -1.491 54.612 56.100 0.004 0.000 0.877 93 R CB -0.317 29.986 30.300 0.005 0.000 1.255 93 R HN -0.404 7.803 8.270 0.004 0.066 0.467 94 P HA 0.243 4.663 4.420 0.000 0.000 0.274 94 P C -1.727 175.578 177.300 0.009 0.000 1.237 94 P CA -0.985 62.116 63.100 0.002 0.000 0.793 94 P CB -0.473 31.225 31.700 -0.004 0.000 0.977 95 P HA 0.215 4.654 4.420 0.031 0.000 0.274 95 P C -1.186 176.138 177.300 0.040 0.000 1.237 95 P CA -1.713 61.405 63.100 0.030 0.000 0.793 95 P CB -0.367 31.356 31.700 0.037 0.000 0.977 96 P HA -0.047 4.407 4.420 0.058 0.000 0.223 96 P C -0.825 176.564 177.300 0.149 0.000 1.151 96 P CA 1.375 64.526 63.100 0.084 0.000 0.787 96 P CB 0.195 31.943 31.700 0.081 0.000 0.788 97 Y N -3.421 116.879 120.300 -0.000 0.000 2.856 97 Y HA 0.340 4.890 4.550 -0.000 0.000 0.252 97 Y C -0.935 174.964 175.900 -0.000 0.000 1.145 97 Y CA 0.446 58.546 58.100 -0.000 0.000 1.204 97 Y CB 1.584 40.044 38.460 -0.000 0.000 1.403 97 Y HN -0.372 7.985 8.280 0.182 0.032 0.462 98 S N -1.327 114.452 115.700 0.132 0.000 2.567 98 S HA 0.274 4.713 4.470 -0.052 0.000 0.270 98 S C -2.490 172.149 174.600 0.064 0.000 1.152 98 S CA -0.718 57.506 58.200 0.040 0.000 0.835 98 S CB 1.350 64.613 63.200 0.105 0.000 1.115 98 S HN -0.603 7.843 8.310 0.227 0.000 0.459 99 P HA 0.000 4.437 4.420 0.028 0.000 0.216 99 P CA 0.000 63.116 63.100 0.027 0.000 0.800 99 P CB 0.000 31.706 31.700 0.011 0.000 0.726