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 2kds_1_A DATA FIRST_RESID 2 DATA SEQUENCE PAIEVGRIcV KVKGREAGSK cVIVDIIDDN FVLVTGPKDI TGVKRRRVNI DATA SEQUENCE LHLEPTDKKI DIQKGASDEE VKKKLEESNL TEYMKEKIKI RMPTL 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 2 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 A N -0.826 121.993 122.820 -0.003 0.000 2.178 3 A HA -0.182 4.135 4.320 -0.004 0.000 0.218 3 A C 2.400 179.980 177.584 -0.007 0.000 1.157 3 A CA 1.954 53.989 52.037 -0.005 0.000 0.689 3 A CB -0.826 18.171 19.000 -0.006 0.000 0.787 3 A HN 0.158 8.307 8.150 -0.002 0.000 0.465 4 I N -3.728 116.839 120.570 -0.006 0.000 2.315 4 I HA -0.322 3.842 4.170 -0.009 0.000 0.248 4 I C 0.674 176.787 176.117 -0.006 0.000 1.117 4 I CA 1.680 62.976 61.300 -0.007 0.000 1.404 4 I CB 0.270 38.267 38.000 -0.006 0.000 1.071 4 I HN -0.342 7.774 8.210 -0.005 0.092 0.419 5 E N -2.573 117.624 120.200 -0.005 0.000 2.312 5 E HA 0.288 4.636 4.350 -0.003 0.000 0.267 5 E C -0.959 175.640 176.600 -0.002 0.000 0.894 5 E CA -1.507 54.891 56.400 -0.003 0.000 0.773 5 E CB 2.405 32.103 29.700 -0.003 0.000 1.241 5 E HN -0.535 7.723 8.360 -0.004 0.099 0.432 6 V N -1.593 118.322 119.914 0.000 0.000 4.037 6 V HA 0.001 4.123 4.120 0.003 0.000 0.263 6 V C 0.862 176.958 176.094 0.002 0.000 0.880 6 V CA -0.296 62.006 62.300 0.003 0.000 0.823 6 V CB 0.438 32.265 31.823 0.007 0.000 1.171 6 V HN 0.288 8.479 8.190 0.001 0.000 0.378 7 G N -3.061 105.742 108.800 0.004 0.000 2.212 7 G HA2 -0.313 3.648 3.960 0.002 0.000 0.255 7 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.255 7 G C -1.332 173.567 174.900 -0.001 0.000 1.062 7 G CA 0.260 45.360 45.100 0.001 0.000 0.815 7 G HN 0.502 8.796 8.290 0.007 0.000 0.497 8 R N -5.047 115.454 120.500 0.002 0.000 2.870 8 R HA 0.665 5.002 4.340 -0.005 0.000 0.262 8 R C -2.469 173.835 176.300 0.006 0.000 1.112 8 R CA -2.470 53.630 56.100 0.000 0.000 0.976 8 R CB 2.894 33.194 30.300 0.002 0.000 1.261 8 R HN -0.861 7.413 8.270 0.005 0.000 0.453 9 I N -1.750 118.825 120.570 0.008 0.000 2.460 9 I HA 0.572 4.840 4.170 0.017 -0.089 0.298 9 I C 0.130 176.260 176.117 0.022 0.000 0.989 9 I CA -1.729 59.581 61.300 0.017 0.000 1.173 9 I CB 2.331 40.343 38.000 0.020 0.000 1.338 9 I HN 0.230 8.443 8.210 0.006 0.000 0.456 10 c N 4.221 122.837 118.600 0.025 0.000 2.470 10 c HA 1.112 5.925 4.570 0.026 -0.228 0.341 10 c C -0.885 173.222 174.090 0.029 0.000 1.190 10 c CA -3.397 52.948 56.329 0.027 0.000 1.904 10 c CB 2.788 45.316 42.510 0.029 0.000 2.354 10 c HN 1.103 9.236 8.230 0.025 0.112 0.509 11 V N -0.907 119.024 119.914 0.028 0.000 2.656 11 V HA 0.639 4.970 4.120 0.023 -0.197 0.307 11 V C -1.003 175.104 176.094 0.022 0.000 1.051 11 V CA -1.542 60.772 62.300 0.024 0.000 0.893 11 V CB 3.572 35.410 31.823 0.024 0.000 0.999 11 V HN -0.077 8.130 8.190 0.029 0.000 0.426 12 K N 6.304 126.712 120.400 0.013 0.000 2.258 12 K HA 0.028 4.354 4.320 0.010 0.000 0.284 12 K C -1.502 175.096 176.600 -0.003 0.000 1.051 12 K CA -0.511 55.777 56.287 0.002 0.000 0.923 12 K CB 0.684 33.176 32.500 -0.013 0.000 1.046 12 K HN 0.150 8.484 8.250 0.010 -0.077 0.474 13 V N 6.258 126.173 119.914 0.001 0.000 2.448 13 V HA 0.283 4.403 4.120 0.000 0.000 0.295 13 V C -1.772 174.315 176.094 -0.012 0.000 1.025 13 V CA -0.776 61.527 62.300 0.004 0.000 0.859 13 V CB 1.367 33.205 31.823 0.026 0.000 0.988 13 V HN 0.379 8.576 8.190 0.012 0.000 0.431 14 K N 5.666 126.055 120.400 -0.018 0.000 2.735 14 K HA 0.130 4.446 4.320 -0.007 0.000 0.295 14 K C -1.362 175.229 176.600 -0.015 0.000 1.052 14 K CA -0.596 55.675 56.287 -0.027 0.000 0.853 14 K CB 3.772 36.226 32.500 -0.077 0.000 1.535 14 K HN 0.169 8.411 8.250 -0.013 0.000 0.383 15 G N -1.325 107.468 108.800 -0.011 0.000 2.557 15 G HA2 0.102 4.059 3.960 -0.005 0.000 0.292 15 G HA3 0.102 4.060 3.960 -0.003 0.000 0.292 15 G C -1.336 173.557 174.900 -0.012 0.000 1.237 15 G CA -0.627 44.469 45.100 -0.007 0.000 0.978 15 G HN 0.019 8.302 8.290 -0.011 0.000 0.498 16 R N -0.352 120.143 120.500 -0.008 0.000 2.204 16 R HA -0.447 3.889 4.340 -0.007 0.000 0.319 16 R C -0.702 175.591 176.300 -0.013 0.000 1.127 16 R CA 0.384 56.479 56.100 -0.009 0.000 1.046 16 R CB -0.214 30.081 30.300 -0.009 0.000 2.920 16 R HN 0.081 8.348 8.270 -0.006 0.000 0.506 17 E N 1.997 122.190 120.200 -0.011 0.000 1.491 17 E HA -0.337 4.007 4.350 -0.010 0.000 0.352 17 E C -1.499 175.091 176.600 -0.018 0.000 1.558 17 E CA 1.285 57.678 56.400 -0.012 0.000 1.312 17 E CB 0.064 29.758 29.700 -0.010 0.000 0.453 17 E HN 0.346 8.700 8.360 -0.009 0.000 0.357 18 A N 2.372 125.181 122.820 -0.018 0.000 2.378 18 A HA 0.129 4.433 4.320 -0.027 0.000 0.213 18 A C -1.837 175.737 177.584 -0.018 0.000 1.712 18 A CA -0.076 51.946 52.037 -0.026 0.000 1.308 18 A CB 1.076 20.053 19.000 -0.039 0.000 1.006 18 A HN 0.085 8.227 8.150 -0.013 0.000 0.466 19 G N -0.792 108.002 108.800 -0.010 0.000 2.356 19 G HA2 0.123 4.316 3.960 -0.002 0.000 0.312 19 G HA3 0.123 4.082 3.960 -0.002 0.000 0.312 19 G C -1.508 173.391 174.900 -0.001 0.000 1.096 19 G CA -0.547 44.551 45.100 -0.004 0.000 0.950 19 G HN -0.111 8.173 8.290 -0.010 0.000 0.428 20 S N 1.849 117.551 115.700 0.002 0.000 2.548 20 S HA 0.206 4.680 4.470 0.006 0.000 0.276 20 S C -1.783 172.825 174.600 0.013 0.000 1.129 20 S CA -1.203 57.000 58.200 0.006 0.000 0.931 20 S CB 4.023 67.225 63.200 0.004 0.000 1.068 20 S HN -0.295 8.106 8.310 0.003 -0.089 0.480 21 K N 2.267 122.678 120.400 0.018 0.000 2.172 21 K HA 0.649 5.136 4.320 0.027 -0.152 0.276 21 K C -0.719 175.896 176.600 0.026 0.000 1.013 21 K CA -1.205 55.097 56.287 0.026 0.000 0.913 21 K CB 1.557 34.078 32.500 0.035 0.000 1.055 21 K HN 0.061 8.321 8.250 0.017 0.000 0.461 22 c N -1.362 117.254 118.600 0.027 0.000 3.090 22 c HA 0.850 5.559 4.570 0.024 -0.126 0.305 22 c C -1.812 172.293 174.090 0.025 0.000 1.292 22 c CA -2.725 53.619 56.329 0.025 0.000 1.482 22 c CB 3.153 45.677 42.510 0.025 0.000 1.897 22 c HN 1.008 9.141 8.230 0.028 0.113 0.469 23 V N -0.271 119.656 119.914 0.021 0.000 2.427 23 V HA 0.294 4.425 4.120 0.017 0.000 0.286 23 V C -1.021 175.084 176.094 0.019 0.000 1.034 23 V CA -1.063 61.247 62.300 0.018 0.000 0.893 23 V CB 1.681 33.512 31.823 0.013 0.000 0.982 23 V HN 0.842 8.931 8.190 0.021 0.113 0.452 24 I N 6.927 127.508 120.570 0.018 0.000 2.353 24 I HA 0.391 4.753 4.170 0.026 -0.176 0.293 24 I C -1.063 175.065 176.117 0.018 0.000 0.992 24 I CA -0.533 60.780 61.300 0.022 0.000 1.268 24 I CB 1.221 39.234 38.000 0.022 0.000 1.387 24 I HN 0.343 8.562 8.210 0.016 0.000 0.478 25 V N 0.564 120.490 119.914 0.021 0.000 2.850 25 V HA 0.298 4.427 4.120 0.014 0.000 0.284 25 V C -2.412 173.695 176.094 0.021 0.000 0.940 25 V CA -0.938 61.373 62.300 0.017 0.000 1.131 25 V CB 1.309 33.140 31.823 0.013 0.000 1.024 25 V HN 0.986 9.076 8.190 0.026 0.115 0.513 26 D N 1.028 121.444 120.400 0.026 0.000 2.951 26 D HA 0.055 4.709 4.640 0.023 0.000 0.262 26 D C -2.334 173.989 176.300 0.038 0.000 1.110 26 D CA 0.246 54.263 54.000 0.029 0.000 0.724 26 D CB 3.594 44.413 40.800 0.032 0.000 1.516 26 D HN -0.425 7.960 8.370 0.025 0.000 0.447 27 I N 2.335 122.928 120.570 0.038 0.000 2.406 27 I HA 0.226 4.429 4.170 0.056 0.000 0.290 27 I C -0.655 175.498 176.117 0.061 0.000 0.999 27 I CA -1.146 60.183 61.300 0.048 0.000 1.124 27 I CB 1.912 39.932 38.000 0.033 0.000 1.289 27 I HN 0.189 8.418 8.210 0.032 0.000 0.441 28 I N 7.628 128.256 120.570 0.096 0.000 6.401 28 I HA 0.058 4.264 4.170 0.060 0.000 0.229 28 I C 1.204 177.380 176.117 0.098 0.000 0.840 28 I CA -1.668 59.688 61.300 0.094 0.000 1.828 28 I CB -0.584 37.494 38.000 0.130 0.000 1.374 28 I HN 0.495 8.780 8.210 0.126 0.000 0.466 29 D N -0.007 120.480 120.400 0.146 0.000 2.117 29 D HA -0.189 4.499 4.640 0.080 0.000 0.197 29 D C 0.124 176.496 176.300 0.120 0.000 0.987 29 D CA 2.570 56.650 54.000 0.134 0.000 0.829 29 D CB 0.196 41.114 40.800 0.195 0.000 0.961 29 D HN 0.202 8.691 8.370 0.199 0.000 0.460 30 D N -5.814 114.671 120.400 0.142 0.000 1.730 30 D HA -0.054 4.615 4.640 0.048 0.000 0.835 30 D C -1.022 175.285 176.300 0.012 0.000 0.331 30 D CA 0.881 54.919 54.000 0.063 0.000 1.259 30 D CB -0.009 40.815 40.800 0.039 0.000 1.581 30 D HN 0.086 8.579 8.370 0.219 0.008 0.348 31 N N -0.505 118.170 118.700 -0.043 0.000 2.280 31 N HA 0.051 4.673 4.740 -0.198 0.000 0.192 31 N C -1.581 173.633 175.510 -0.493 0.000 1.109 31 N CA 0.241 53.114 53.050 -0.294 0.000 0.855 31 N CB 0.886 39.104 38.487 -0.450 0.000 0.974 31 N HN -0.044 8.368 8.380 0.052 0.000 0.482 32 F N -2.856 117.097 119.950 0.005 0.000 2.522 32 F HA 0.452 5.136 4.527 0.014 -0.149 0.324 32 F C -1.231 174.575 175.800 0.010 0.000 1.077 32 F CA -1.141 56.865 58.000 0.010 0.000 0.944 32 F CB 3.142 42.149 39.000 0.011 0.000 1.175 32 F HN -0.712 7.642 8.300 0.201 0.066 0.468 33 V N -4.194 115.835 119.914 0.191 0.000 3.074 33 V HA 0.878 5.223 4.120 0.098 -0.167 0.314 33 V C -2.213 173.942 176.094 0.101 0.000 1.117 33 V CA -3.275 59.090 62.300 0.109 0.000 1.014 33 V CB 3.992 35.852 31.823 0.062 0.000 1.057 33 V HN 0.490 8.809 8.190 0.216 0.000 0.438 34 L N 1.557 122.820 121.223 0.067 0.000 2.289 34 L HA 0.334 4.708 4.340 0.057 0.000 0.285 34 L C -1.378 175.518 176.870 0.042 0.000 1.049 34 L CA -1.151 53.720 54.840 0.051 0.000 0.804 34 L CB 1.371 43.452 42.059 0.036 0.000 1.195 34 L HN -0.405 7.859 8.230 0.057 0.000 0.428 35 V N -0.442 119.496 119.914 0.041 0.000 2.914 35 V HA 1.121 5.458 4.120 0.030 -0.199 0.314 35 V C -1.649 174.460 176.094 0.026 0.000 1.084 35 V CA -3.208 59.112 62.300 0.034 0.000 0.963 35 V CB 3.799 35.645 31.823 0.039 0.000 1.025 35 V HN 1.134 9.245 8.190 0.043 0.105 0.432 36 T N 2.425 116.992 114.554 0.022 0.000 2.883 36 T HA 0.618 5.106 4.350 0.017 -0.128 0.301 36 T C -1.732 172.979 174.700 0.018 0.000 1.158 36 T CA -1.884 60.227 62.100 0.018 0.000 1.007 36 T CB 2.640 71.517 68.868 0.015 0.000 1.186 36 T HN 0.559 8.813 8.240 0.022 0.000 0.499 37 G N 0.906 109.716 108.800 0.016 0.000 2.684 37 G HA2 0.544 4.516 3.960 0.019 0.000 0.290 37 G HA3 0.544 4.506 3.960 0.017 0.008 0.290 37 G C -3.576 171.333 174.900 0.014 0.000 1.425 37 G CA -1.630 43.480 45.100 0.017 0.000 0.822 37 G HN -0.203 7.990 8.290 0.014 0.105 0.482 38 P HA 0.142 4.569 4.420 0.012 0.000 0.275 38 P C -0.450 176.856 177.300 0.010 0.000 1.276 38 P CA -0.428 62.680 63.100 0.013 0.000 0.782 38 P CB 0.578 32.287 31.700 0.015 0.000 0.851 39 K N 5.394 125.799 120.400 0.008 0.000 2.103 39 K HA -0.436 3.781 4.320 0.007 0.107 0.207 39 K C 1.615 178.218 176.600 0.006 0.000 1.048 39 K CA 3.855 60.146 56.287 0.007 0.000 0.930 39 K CB -0.256 32.247 32.500 0.005 0.000 0.716 39 K HN 0.337 8.592 8.250 0.008 0.000 0.444 40 D N -1.504 118.899 120.400 0.006 0.000 2.117 40 D HA -0.208 4.434 4.640 0.004 0.000 0.197 40 D C 1.434 177.737 176.300 0.005 0.000 0.987 40 D CA 2.486 56.489 54.000 0.005 0.000 0.829 40 D CB -0.520 40.283 40.800 0.005 0.000 0.961 40 D HN 0.386 8.748 8.370 0.007 0.011 0.460 41 I N -1.772 118.802 120.570 0.007 0.000 3.313 41 I HA -0.107 4.066 4.170 0.005 0.000 0.233 41 I C 1.506 177.626 176.117 0.006 0.000 1.050 41 I CA 1.264 62.568 61.300 0.006 0.000 1.499 41 I CB 0.559 38.564 38.000 0.009 0.000 1.373 41 I HN -0.875 7.340 8.210 0.008 0.000 0.458 42 T N -1.422 113.137 114.554 0.008 0.000 2.788 42 T HA -0.234 4.120 4.350 0.006 0.000 0.268 42 T C 1.261 175.964 174.700 0.006 0.000 1.044 42 T CA 2.490 64.594 62.100 0.008 0.000 1.139 42 T CB 0.395 69.270 68.868 0.012 0.000 0.867 42 T HN -0.222 8.024 8.240 0.011 0.000 0.454 43 G N 0.418 109.222 108.800 0.006 0.000 2.213 43 G HA2 -0.359 3.816 3.960 0.004 0.000 0.226 43 G HA3 -0.359 3.603 3.960 0.003 0.000 0.226 43 G C -1.413 173.490 174.900 0.005 0.000 0.992 43 G CA 0.073 45.175 45.100 0.004 0.000 0.632 43 G HN -0.045 8.234 8.290 0.007 0.015 0.511 44 V N -2.085 117.833 119.914 0.007 0.000 2.432 44 V HA 0.146 4.270 4.120 0.007 0.000 0.275 44 V C -1.001 175.099 176.094 0.010 0.000 1.043 44 V CA -1.261 61.044 62.300 0.008 0.000 0.925 44 V CB 0.743 32.573 31.823 0.011 0.000 0.985 44 V HN -0.598 7.538 8.190 0.008 0.058 0.466 45 K N 6.198 126.603 120.400 0.009 0.000 2.183 45 K HA -0.024 4.437 4.320 0.009 -0.136 0.218 45 K C -0.542 176.065 176.600 0.010 0.000 1.025 45 K CA 0.647 56.939 56.287 0.008 0.000 0.944 45 K CB 1.619 34.122 32.500 0.006 0.000 0.936 45 K HN 0.296 8.551 8.250 0.008 0.000 0.460 46 R N -1.159 119.347 120.500 0.010 0.000 2.522 46 R HA 0.570 5.109 4.340 0.015 -0.190 0.283 46 R C -1.762 174.546 176.300 0.014 0.000 1.074 46 R CA -0.883 55.224 56.100 0.012 0.000 0.925 46 R CB 1.920 32.226 30.300 0.009 0.000 1.205 46 R HN -0.290 7.985 8.270 0.009 0.000 0.436 47 R N 3.734 124.246 120.500 0.020 0.000 2.716 47 R HA 0.411 4.760 4.340 0.016 0.000 0.271 47 R C -2.506 173.818 176.300 0.039 0.000 1.028 47 R CA -1.489 54.625 56.100 0.023 0.000 0.883 47 R CB 3.820 34.134 30.300 0.022 0.000 1.250 47 R HN 1.107 9.284 8.270 0.024 0.107 0.465 48 R N -0.218 120.310 120.500 0.047 0.000 2.532 48 R HA 0.902 5.481 4.340 0.089 -0.186 0.295 48 R C -0.665 175.719 176.300 0.141 0.000 0.968 48 R CA -0.843 55.309 56.100 0.087 0.000 0.916 48 R CB 1.672 32.008 30.300 0.059 0.000 1.124 48 R HN 0.232 8.521 8.270 0.032 0.000 0.463 49 V N 2.395 122.419 119.914 0.183 0.000 2.789 49 V HA 0.188 4.442 4.120 0.224 0.000 0.311 49 V C -2.117 174.103 176.094 0.209 0.000 1.073 49 V CA -2.354 60.065 62.300 0.199 0.000 0.921 49 V CB 4.440 36.338 31.823 0.125 0.000 1.009 49 V HN 0.237 8.527 8.190 0.168 0.000 0.426 50 N N 5.304 124.103 118.700 0.166 0.000 2.513 50 N HA 0.232 4.874 4.740 -0.466 -0.181 0.274 50 N C 1.815 177.234 175.510 -0.152 0.000 1.189 50 N CA -0.934 51.995 53.050 -0.201 0.000 0.975 50 N CB 0.821 39.123 38.487 -0.307 0.000 1.157 50 N HN 0.298 8.819 8.380 0.236 0.000 0.465 51 I N 2.823 123.247 120.570 -0.242 0.000 2.530 51 I HA -0.436 3.678 4.170 -0.092 0.000 0.257 51 I C 0.843 176.860 176.117 -0.168 0.000 1.179 51 I CA 3.037 64.243 61.300 -0.155 0.000 1.440 51 I CB -0.183 37.720 38.000 -0.162 0.000 1.087 51 I HN 0.178 8.159 8.210 -0.382 0.000 0.440 52 L N -4.447 116.626 121.223 -0.250 0.000 2.189 52 L HA -0.328 3.843 4.340 -0.282 0.000 0.214 52 L C 0.589 177.154 176.870 -0.509 0.000 1.097 52 L CA 2.079 56.696 54.840 -0.372 0.000 0.764 52 L CB -0.436 41.349 42.059 -0.456 0.000 0.900 52 L HN -0.574 7.613 8.230 -0.275 -0.122 0.436 53 H N -2.190 116.859 119.070 -0.036 0.000 2.697 53 H HA 0.157 4.704 4.556 -0.014 0.000 0.270 53 H C -1.797 173.522 175.328 -0.016 0.000 1.188 53 H CA -1.232 54.806 56.048 -0.016 0.000 1.322 53 H CB -0.842 28.919 29.762 -0.002 0.000 1.405 53 H HN -0.485 7.690 8.280 -0.114 0.037 0.502 54 L N 3.341 124.595 121.223 0.052 0.000 2.322 54 L HA 0.349 4.711 4.340 0.038 0.000 0.281 54 L C -0.792 176.099 176.870 0.035 0.000 1.014 54 L CA -0.319 54.539 54.840 0.030 0.000 0.815 54 L CB 2.159 44.214 42.059 -0.006 0.000 1.247 54 L HN 0.016 8.259 8.230 0.021 0.000 0.421 55 E N 7.016 127.236 120.200 0.034 0.000 2.580 55 E HA 0.413 4.777 4.350 0.025 0.000 0.248 55 E C -2.716 173.898 176.600 0.023 0.000 1.018 55 E CA -3.913 52.505 56.400 0.029 0.000 0.775 55 E CB 1.255 30.975 29.700 0.032 0.000 1.378 55 E HN 0.274 8.655 8.360 0.034 0.000 0.401 56 P HA 0.571 5.001 4.420 0.017 0.000 0.290 56 P C -0.624 176.686 177.300 0.018 0.000 1.275 56 P CA -1.130 61.979 63.100 0.015 0.000 0.841 56 P CB 1.758 33.464 31.700 0.009 0.000 1.042 57 T N -0.708 113.857 114.554 0.019 0.000 2.942 57 T HA 0.300 4.664 4.350 0.024 0.000 0.289 57 T C -1.177 173.533 174.700 0.016 0.000 1.044 57 T CA -2.530 59.584 62.100 0.024 0.000 1.023 57 T CB 1.993 70.882 68.868 0.035 0.000 1.123 57 T HN -0.342 7.908 8.240 0.017 0.000 0.512 58 D N -0.007 120.403 120.400 0.018 0.000 2.348 58 D HA 0.057 4.699 4.640 0.004 0.000 0.253 58 D C -1.265 175.033 176.300 -0.003 0.000 1.161 58 D CA 0.050 54.054 54.000 0.008 0.000 0.876 58 D CB 0.274 41.080 40.800 0.010 0.000 1.160 58 D HN 0.132 8.517 8.370 0.025 0.000 0.459 59 K N 1.556 121.949 120.400 -0.012 0.000 2.544 59 K HA 0.061 4.355 4.320 -0.042 0.000 0.282 59 K C -1.579 175.005 176.600 -0.027 0.000 1.020 59 K CA -1.095 55.175 56.287 -0.029 0.000 0.830 59 K CB 2.249 34.731 32.500 -0.031 0.000 1.521 59 K HN -0.024 8.221 8.250 -0.008 0.000 0.376 60 K N 1.651 122.030 120.400 -0.034 0.000 2.154 60 K HA 0.080 4.385 4.320 -0.026 0.000 0.264 60 K C -1.246 175.343 176.600 -0.019 0.000 1.008 60 K CA -0.210 56.060 56.287 -0.028 0.000 0.937 60 K CB 0.843 33.321 32.500 -0.036 0.000 1.002 60 K HN 0.028 8.250 8.250 -0.045 0.000 0.469 61 I N 0.969 121.530 120.570 -0.015 0.000 2.418 61 I HA 0.295 4.712 4.170 -0.009 -0.252 0.287 61 I C -1.496 174.615 176.117 -0.009 0.000 1.008 61 I CA -0.860 60.434 61.300 -0.010 0.000 1.104 61 I CB 1.256 39.252 38.000 -0.007 0.000 1.264 61 I HN 0.048 8.248 8.210 -0.016 0.000 0.438 62 D N 9.254 129.650 120.400 -0.007 0.000 2.484 62 D HA 0.022 4.659 4.640 -0.005 0.000 0.223 62 D C -1.976 174.322 176.300 -0.004 0.000 1.350 62 D CA 0.153 54.149 54.000 -0.006 0.000 0.940 62 D CB 0.573 41.368 40.800 -0.008 0.000 1.525 62 D HN 0.339 8.705 8.370 -0.006 0.000 0.504 63 I N 2.216 122.785 120.570 -0.001 0.000 2.474 63 I HA 0.301 4.471 4.170 0.000 0.000 0.294 63 I C 0.686 176.804 176.117 0.002 0.000 1.005 63 I CA -2.349 58.952 61.300 0.001 0.000 1.113 63 I CB 1.839 39.841 38.000 0.004 0.000 1.289 63 I HN 0.053 8.263 8.210 -0.000 0.000 0.436 64 Q N 6.246 126.047 119.800 0.002 0.000 2.084 64 Q HA -0.297 4.044 4.340 0.001 0.000 0.202 64 Q C -0.406 175.596 176.000 0.004 0.000 0.978 64 Q CA 1.699 57.503 55.803 0.002 0.000 0.844 64 Q CB 0.388 29.127 28.738 0.002 0.000 0.898 64 Q HN 0.348 8.619 8.270 0.002 0.000 0.426 65 K N -3.399 117.004 120.400 0.006 0.000 1.781 65 K HA -0.154 4.172 4.320 0.009 0.000 1.048 65 K C -0.786 175.819 176.600 0.008 0.000 0.802 65 K CA -0.188 56.103 56.287 0.008 0.000 0.861 65 K CB -0.660 31.844 32.500 0.008 0.000 3.481 65 K HN -0.493 7.760 8.250 0.005 0.000 0.106 66 G N 3.526 112.332 108.800 0.010 0.000 2.137 66 G HA2 -0.404 3.562 3.960 0.011 0.000 0.237 66 G HA3 -0.404 3.561 3.960 0.008 0.000 0.237 66 G C -0.762 174.142 174.900 0.007 0.000 1.002 66 G CA 0.286 45.392 45.100 0.009 0.000 0.702 66 G HN 0.267 8.565 8.290 0.012 0.000 0.515 67 A N -0.393 122.431 122.820 0.007 0.000 2.561 67 A HA -0.101 4.222 4.320 0.004 0.000 0.234 67 A C 0.427 178.015 177.584 0.005 0.000 1.055 67 A CA 0.008 52.048 52.037 0.005 0.000 0.756 67 A CB 0.529 19.532 19.000 0.005 0.000 0.986 67 A HN -0.274 7.854 8.150 0.008 0.026 0.505 68 S N 2.189 117.892 115.700 0.004 0.000 2.596 68 S HA -0.085 4.387 4.470 0.003 0.000 0.260 68 S C 1.025 175.628 174.600 0.004 0.000 1.336 68 S CA -0.795 57.407 58.200 0.003 0.000 0.993 68 S CB 1.480 64.682 63.200 0.002 0.000 0.923 68 S HN -0.217 8.340 8.310 0.003 -0.245 0.567 69 D N 2.233 122.635 120.400 0.004 0.000 2.104 69 D HA -0.313 4.330 4.640 0.005 0.000 0.194 69 D C 2.375 178.678 176.300 0.004 0.000 0.994 69 D CA 3.998 58.001 54.000 0.004 0.000 0.830 69 D CB -0.484 40.318 40.800 0.004 0.000 0.959 69 D HN 0.507 8.879 8.370 0.003 0.000 0.452 70 E N -0.573 119.629 120.200 0.003 0.000 2.077 70 E HA -0.340 4.012 4.350 0.004 0.000 0.193 70 E C 2.152 178.754 176.600 0.003 0.000 0.989 70 E CA 3.307 59.709 56.400 0.003 0.000 0.800 70 E CB -0.209 29.492 29.700 0.003 0.000 0.746 70 E HN 0.310 8.671 8.360 0.003 0.000 0.452 71 E N -0.841 119.361 120.200 0.003 0.000 2.110 71 E HA -0.303 4.049 4.350 0.002 0.000 0.193 71 E C 2.760 179.362 176.600 0.003 0.000 0.988 71 E CA 2.816 59.218 56.400 0.003 0.000 0.804 71 E CB -0.037 29.665 29.700 0.003 0.000 0.745 71 E HN -0.584 7.776 8.360 0.003 0.002 0.458 72 V N 0.561 120.478 119.914 0.004 0.000 2.358 72 V HA -0.475 3.648 4.120 0.005 0.000 0.246 72 V C 1.570 177.667 176.094 0.006 0.000 1.047 72 V CA 4.068 66.371 62.300 0.006 0.000 1.035 72 V CB -0.578 31.250 31.823 0.007 0.000 0.658 72 V HN 0.504 8.468 8.190 0.004 0.229 0.452 73 K N -0.559 119.845 120.400 0.006 0.000 2.057 73 K HA -0.443 3.881 4.320 0.007 0.000 0.207 73 K C 2.541 179.144 176.600 0.005 0.000 1.049 73 K CA 3.857 60.148 56.287 0.006 0.000 0.931 73 K CB -0.383 32.121 32.500 0.006 0.000 0.714 73 K HN 0.212 8.283 8.250 0.005 0.182 0.440 74 K N -1.578 118.824 120.400 0.004 0.000 2.103 74 K HA -0.324 3.998 4.320 0.003 0.000 0.207 74 K C 2.537 179.138 176.600 0.001 0.000 1.048 74 K CA 3.043 59.332 56.287 0.002 0.000 0.930 74 K CB -0.197 32.304 32.500 0.001 0.000 0.716 74 K HN -0.384 7.869 8.250 0.004 0.000 0.444 75 K N -2.068 118.333 120.400 0.001 0.000 2.147 75 K HA -0.304 4.014 4.320 -0.003 0.000 0.205 75 K C 2.135 178.734 176.600 -0.001 0.000 1.049 75 K CA 2.755 59.041 56.287 -0.001 0.000 0.936 75 K CB -0.274 32.226 32.500 0.000 0.000 0.722 75 K HN -0.691 7.463 8.250 0.002 0.098 0.446 76 L N -2.602 118.623 121.223 0.003 0.000 2.079 76 L HA -0.429 3.914 4.340 0.005 0.000 0.210 76 L C 1.832 178.703 176.870 0.003 0.000 1.081 76 L CA 2.838 57.681 54.840 0.005 0.000 0.752 76 L CB -0.505 41.560 42.059 0.010 0.000 0.896 76 L HN -0.354 7.742 8.230 0.004 0.137 0.433 77 E N -2.486 117.715 120.200 0.002 0.000 2.160 77 E HA -0.423 3.931 4.350 0.005 0.000 0.195 77 E C 2.137 178.731 176.600 -0.011 0.000 0.991 77 E CA 2.645 59.045 56.400 0.000 0.000 0.810 77 E CB -0.540 29.160 29.700 0.001 0.000 0.742 77 E HN -0.393 7.872 8.360 0.003 0.096 0.466 78 E N -3.274 116.917 120.200 -0.014 0.000 2.110 78 E HA -0.242 4.092 4.350 -0.027 0.000 0.193 78 E C 0.878 177.453 176.600 -0.042 0.000 0.988 78 E CA 1.715 58.099 56.400 -0.026 0.000 0.804 78 E CB -0.204 29.483 29.700 -0.022 0.000 0.745 78 E HN -0.361 7.860 8.360 -0.009 0.133 0.458 79 S N -3.697 111.984 115.700 -0.032 0.000 2.453 79 S HA -0.047 4.381 4.470 -0.070 0.000 0.231 79 S C -0.587 173.981 174.600 -0.053 0.000 1.005 79 S CA 1.119 59.293 58.200 -0.044 0.000 0.949 79 S CB 0.279 63.471 63.200 -0.013 0.000 0.774 79 S HN -0.381 7.792 8.310 -0.018 0.127 0.510 80 N N -2.904 115.782 118.700 -0.023 0.000 2.780 80 N HA -0.322 4.463 4.740 0.011 -0.038 0.247 80 N C -0.393 175.158 175.510 0.068 0.000 1.076 80 N CA 0.637 53.690 53.050 0.005 0.000 0.688 80 N CB -2.453 36.011 38.487 -0.038 0.000 0.957 80 N HN -0.264 7.907 8.380 -0.015 0.199 0.551 81 L N -3.852 117.406 121.223 0.058 0.000 2.201 81 L HA -0.286 4.119 4.340 0.108 0.000 0.212 81 L C 1.775 178.686 176.870 0.068 0.000 1.105 81 L CA 3.286 58.171 54.840 0.075 0.000 0.775 81 L CB -0.462 41.626 42.059 0.048 0.000 0.913 81 L HN -0.667 7.584 8.230 0.034 0.000 0.440 82 T N -2.618 111.968 114.554 0.054 0.000 2.751 82 T HA -0.442 3.927 4.350 0.032 0.000 0.268 82 T C 0.444 175.172 174.700 0.047 0.000 1.045 82 T CA 3.743 65.868 62.100 0.042 0.000 1.142 82 T CB -0.079 68.811 68.868 0.035 0.000 0.851 82 T HN -0.178 8.065 8.240 0.046 0.024 0.474 83 E N -3.299 116.944 120.200 0.071 0.000 2.552 83 E HA -0.019 4.349 4.350 0.030 0.000 0.189 83 E C -0.488 176.153 176.600 0.068 0.000 0.970 83 E CA 0.056 56.488 56.400 0.053 0.000 1.571 83 E CB 1.105 30.829 29.700 0.042 0.000 2.223 83 E HN -0.782 7.611 8.360 0.100 0.026 1.018 84 Y N -0.040 120.261 120.300 0.002 0.000 2.181 84 Y HA -0.316 4.235 4.550 0.002 0.000 0.288 84 Y C -0.409 175.492 175.900 0.002 0.000 1.146 84 Y CA 2.988 61.089 58.100 0.002 0.000 1.164 84 Y CB 0.544 39.005 38.460 0.002 0.000 0.982 84 Y HN -0.670 7.746 8.280 0.226 0.000 0.515 85 M N -3.605 116.086 119.600 0.151 0.000 2.313 85 M HA -0.034 4.463 4.480 0.027 0.000 0.212 85 M C -0.698 175.608 176.300 0.011 0.000 1.217 85 M CA 0.229 55.575 55.300 0.076 0.000 1.875 85 M CB 1.506 34.183 32.600 0.128 0.000 1.110 85 M HN -0.769 7.651 8.290 0.226 0.006 0.905 86 K N -5.039 115.376 120.400 0.024 0.000 3.016 86 K HA -0.363 3.964 4.320 0.012 0.000 0.262 86 K C 0.323 176.918 176.600 -0.009 0.000 1.043 86 K CA 1.302 57.594 56.287 0.008 0.000 0.761 86 K CB -1.906 30.598 32.500 0.007 0.000 1.230 86 K HN 0.351 8.626 8.250 0.041 0.000 0.485 87 E N -2.371 117.821 120.200 -0.013 0.000 2.204 87 E HA -0.280 4.044 4.350 -0.044 0.000 0.195 87 E C -0.135 176.455 176.600 -0.018 0.000 0.990 87 E CA 1.057 57.441 56.400 -0.027 0.000 0.821 87 E CB 0.009 29.693 29.700 -0.028 0.000 0.750 87 E HN 0.062 8.387 8.360 -0.002 0.033 0.477 88 K N -3.552 116.843 120.400 -0.009 0.000 4.854 88 K HA -0.283 4.034 4.320 -0.005 0.000 0.338 88 K C -0.497 176.098 176.600 -0.009 0.000 1.013 88 K CA 0.202 56.485 56.287 -0.008 0.000 1.072 88 K CB -1.954 30.540 32.500 -0.010 0.000 1.642 88 K HN 0.099 8.347 8.250 -0.004 0.000 0.426 89 I N -3.184 117.383 120.570 -0.005 0.000 2.264 89 I HA -0.417 3.749 4.170 -0.007 0.000 0.248 89 I C 0.621 176.735 176.117 -0.006 0.000 1.111 89 I CA 1.948 63.245 61.300 -0.005 0.000 1.382 89 I CB 0.310 38.310 38.000 -0.000 0.000 1.060 89 I HN 0.230 8.439 8.210 -0.002 0.000 0.418 90 K N -2.048 118.349 120.400 -0.006 0.000 2.259 90 K HA 0.145 4.462 4.320 -0.006 0.000 0.252 90 K C -0.900 175.696 176.600 -0.007 0.000 0.936 90 K CA -1.015 55.269 56.287 -0.006 0.000 0.810 90 K CB 1.289 33.785 32.500 -0.005 0.000 1.143 90 K HN -0.470 7.777 8.250 -0.005 0.000 0.427 91 I N 0.511 121.077 120.570 -0.007 0.000 2.361 91 I HA -0.346 3.819 4.170 -0.008 0.000 0.251 91 I C 0.543 176.657 176.117 -0.006 0.000 1.133 91 I CA 1.558 62.853 61.300 -0.007 0.000 1.413 91 I CB 0.574 38.569 38.000 -0.007 0.000 1.073 91 I HN 0.228 8.434 8.210 -0.007 0.000 0.424 92 R N 0.342 120.839 120.500 -0.005 0.000 2.340 92 R HA -0.147 4.190 4.340 -0.005 0.000 0.300 92 R C -1.328 174.969 176.300 -0.005 0.000 1.069 92 R CA 0.693 56.790 56.100 -0.005 0.000 0.984 92 R CB 0.546 30.843 30.300 -0.005 0.000 1.003 92 R HN -0.314 7.937 8.270 -0.006 0.016 0.459 93 M N 3.715 123.312 119.600 -0.005 0.000 1.465 93 M HA 0.133 4.610 4.480 -0.005 0.000 0.172 93 M C -1.854 174.443 176.300 -0.004 0.000 1.045 93 M CA 1.149 56.446 55.300 -0.004 0.000 0.720 93 M CB -1.232 31.365 32.600 -0.004 0.000 1.652 93 M HN 0.291 8.579 8.290 -0.004 0.000 0.631 94 P HA 0.072 4.490 4.420 -0.003 0.000 0.210 94 P C 0.735 178.033 177.300 -0.003 0.000 1.173 94 P CA 2.249 65.347 63.100 -0.003 0.000 0.898 94 P CB 0.163 31.861 31.700 -0.003 0.000 0.758 95 T N -4.581 109.971 114.554 -0.003 0.000 3.081 95 T HA -0.074 4.275 4.350 -0.002 0.000 0.250 95 T C -0.049 174.649 174.700 -0.003 0.000 1.100 95 T CA 0.418 62.517 62.100 -0.003 0.000 1.038 95 T CB -0.005 68.861 68.868 -0.003 0.000 0.962 95 T HN 0.209 8.447 8.240 -0.003 0.000 0.516 96 L N 0.000 121.221 121.223 -0.003 0.000 2.949 96 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 96 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 96 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 96 L HN 0.000 8.171 8.230 -0.003 0.057 0.502