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 2kgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVESAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 4.497 4.480 0.029 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.320 55.300 0.033 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 A N 1.564 124.426 122.820 0.069 0.000 2.354 2 A HA 0.100 4.500 4.320 0.132 0.000 0.269 2 A C -0.112 177.547 177.584 0.124 0.000 1.109 2 A CA -0.318 51.794 52.037 0.126 0.000 0.800 2 A CB 0.858 19.954 19.000 0.160 0.000 1.045 2 A HN -0.179 7.900 8.150 0.057 0.104 0.489 3 T N -0.224 114.449 114.554 0.198 0.000 2.750 3 T HA -0.179 4.228 4.350 0.095 0.000 0.286 3 T C -0.181 174.564 174.700 0.075 0.000 0.911 3 T CA -0.092 62.105 62.100 0.161 0.000 1.130 3 T CB -0.463 68.535 68.868 0.216 0.000 0.873 3 T HN -0.015 8.391 8.240 0.277 0.000 0.536 4 L N 6.276 127.501 121.223 0.003 0.000 2.540 4 L HA -0.211 4.056 4.340 -0.121 0.000 0.276 4 L C 0.338 177.166 176.870 -0.070 0.000 1.212 4 L CA -0.060 54.742 54.840 -0.064 0.000 0.893 4 L CB 0.157 42.194 42.059 -0.038 0.000 1.138 4 L HN 0.031 8.274 8.230 0.021 0.000 0.491 5 L N 1.656 122.792 121.223 -0.144 0.000 2.559 5 L HA -0.184 4.117 4.340 -0.064 0.000 0.274 5 L C 0.503 177.355 176.870 -0.029 0.000 1.205 5 L CA 0.726 55.508 54.840 -0.096 0.000 0.907 5 L CB -0.231 41.752 42.059 -0.127 0.000 1.153 5 L HN 0.026 8.133 8.230 -0.205 0.000 0.490 6 T N -0.468 114.095 114.554 0.016 0.000 2.867 6 T HA 0.159 4.511 4.350 0.003 0.000 0.286 6 T C 1.275 176.011 174.700 0.060 0.000 1.022 6 T CA -1.533 60.583 62.100 0.027 0.000 0.933 6 T CB 1.275 70.168 68.868 0.043 0.000 1.280 6 T HN -0.257 8.006 8.240 0.039 0.000 0.566 7 T N -2.332 112.266 114.554 0.074 0.000 2.770 7 T HA -0.321 4.100 4.350 0.118 0.000 0.263 7 T C 1.607 176.482 174.700 0.292 0.000 1.039 7 T CA 4.431 66.632 62.100 0.168 0.000 1.142 7 T CB -0.960 67.984 68.868 0.126 0.000 0.868 7 T HN 0.120 8.391 8.240 0.052 0.000 0.435 8 D N 1.645 122.143 120.400 0.163 0.000 2.144 8 D HA -0.270 4.430 4.640 0.100 0.000 0.199 8 D C 1.847 178.207 176.300 0.101 0.000 0.984 8 D CA 4.465 58.531 54.000 0.110 0.000 0.834 8 D CB -0.576 40.265 40.800 0.068 0.000 0.955 8 D HN 0.119 8.561 8.370 0.120 0.000 0.465 9 D N -0.072 120.395 120.400 0.112 0.000 2.149 9 D HA -0.169 4.532 4.640 0.102 0.000 0.201 9 D C 2.246 178.621 176.300 0.126 0.000 0.972 9 D CA 2.999 57.068 54.000 0.115 0.000 0.835 9 D CB 0.568 41.444 40.800 0.128 0.000 0.966 9 D HN -0.704 7.720 8.370 0.108 0.012 0.476 10 L N 0.642 121.964 121.223 0.166 0.000 2.093 10 L HA -0.255 4.167 4.340 0.136 0.000 0.208 10 L C 1.526 178.516 176.870 0.199 0.000 1.085 10 L CA 2.554 57.520 54.840 0.210 0.000 0.755 10 L CB -0.169 42.054 42.059 0.273 0.000 0.904 10 L HN -0.340 7.994 8.230 0.172 0.000 0.435 11 R N -1.087 119.495 120.500 0.137 0.000 2.096 11 R HA -0.359 3.654 4.340 -0.544 0.000 0.235 11 R C 2.354 178.584 176.300 -0.118 0.000 1.127 11 R CA 3.049 58.995 56.100 -0.256 0.000 0.968 11 R CB -0.570 29.504 30.300 -0.376 0.000 0.861 11 R HN -0.011 8.331 8.270 0.261 0.085 0.440 12 R N -1.994 118.496 120.500 -0.016 0.000 2.083 12 R HA -0.342 3.992 4.340 -0.010 0.000 0.237 12 R C 2.177 178.491 176.300 0.023 0.000 1.137 12 R CA 3.206 59.312 56.100 0.009 0.000 0.951 12 R CB -0.435 29.891 30.300 0.044 0.000 0.851 12 R HN -0.140 8.051 8.270 0.022 0.093 0.434 13 A N 0.116 122.965 122.820 0.047 0.000 1.902 13 A HA -0.270 4.089 4.320 0.066 0.000 0.217 13 A C 1.840 179.441 177.584 0.028 0.000 1.181 13 A CA 3.214 55.285 52.037 0.056 0.000 0.623 13 A CB -0.580 18.466 19.000 0.076 0.000 0.818 13 A HN -0.462 7.645 8.150 0.064 0.081 0.443 14 L N -4.456 116.754 121.223 -0.021 0.000 2.362 14 L HA -0.018 4.247 4.340 -0.125 0.000 0.219 14 L C 1.970 178.835 176.870 -0.008 0.000 1.134 14 L CA 2.104 56.881 54.840 -0.105 0.000 0.807 14 L CB -1.582 40.346 42.059 -0.218 0.000 0.927 14 L HN -0.142 8.078 8.230 -0.017 0.000 0.447 15 V N 1.351 121.268 119.914 0.004 0.000 2.379 15 V HA -0.185 3.979 4.120 0.073 0.000 0.243 15 V C 2.625 178.763 176.094 0.074 0.000 1.035 15 V CA 3.334 65.659 62.300 0.042 0.000 1.035 15 V CB -0.274 31.550 31.823 0.001 0.000 0.673 15 V HN -0.737 7.281 8.190 -0.020 0.159 0.457 16 E N -0.136 120.099 120.200 0.057 0.000 2.160 16 E HA -0.352 4.025 4.350 0.045 0.000 0.195 16 E C 1.453 178.099 176.600 0.077 0.000 0.991 16 E CA 2.886 59.320 56.400 0.057 0.000 0.810 16 E CB -0.135 29.594 29.700 0.048 0.000 0.742 16 E HN 0.002 8.387 8.360 0.042 0.000 0.466 17 S N -3.636 112.136 115.700 0.121 0.000 2.447 17 S HA -0.189 4.341 4.470 0.100 0.000 0.233 17 S C 0.413 175.091 174.600 0.131 0.000 1.006 17 S CA 2.290 60.582 58.200 0.154 0.000 0.957 17 S CB 0.141 63.485 63.200 0.240 0.000 0.773 17 S HN -0.454 7.910 8.310 0.124 0.020 0.507 18 A N -2.340 120.562 122.820 0.136 0.000 2.127 18 A HA 0.301 4.611 4.320 -0.017 0.000 0.204 18 A C 0.884 178.484 177.584 0.027 0.000 1.243 18 A CA 0.172 52.234 52.037 0.041 0.000 0.887 18 A CB 1.390 20.408 19.000 0.031 0.000 0.933 18 A HN -0.352 7.749 8.150 0.170 0.151 0.479 19 G N -0.069 108.757 108.800 0.044 0.000 4.686 19 G HA2 -0.332 3.644 3.960 0.026 0.000 0.235 19 G HA3 -0.332 3.637 3.960 0.015 0.000 0.235 19 G C -0.493 174.421 174.900 0.024 0.000 1.589 19 G CA 0.081 45.197 45.100 0.026 0.000 1.172 19 G HN 0.386 8.611 8.290 0.069 0.106 0.660 20 E N 4.051 124.262 120.200 0.019 0.000 2.214 20 E HA 0.225 4.585 4.350 0.016 0.000 0.274 20 E C -0.792 175.826 176.600 0.029 0.000 0.977 20 E CA -1.170 55.240 56.400 0.017 0.000 0.827 20 E CB 0.986 30.690 29.700 0.007 0.000 1.130 20 E HN -0.117 8.215 8.360 0.012 0.036 0.394 21 T N 3.246 117.819 114.554 0.031 0.000 3.428 21 T HA 0.229 4.616 4.350 0.061 0.000 0.301 21 T C -1.888 172.830 174.700 0.029 0.000 1.323 21 T CA -0.831 61.299 62.100 0.050 0.000 1.647 21 T CB 0.371 69.281 68.868 0.071 0.000 0.871 21 T HN 0.002 8.254 8.240 0.020 0.000 0.627 22 D N 0.941 121.355 120.400 0.022 0.000 2.294 22 D HA 0.122 4.768 4.640 0.010 0.000 0.250 22 D C 1.469 177.781 176.300 0.020 0.000 1.058 22 D CA -0.608 53.401 54.000 0.015 0.000 0.950 22 D CB 0.484 41.289 40.800 0.008 0.000 1.158 22 D HN -0.464 7.918 8.370 0.021 0.000 0.453 23 G N 0.955 109.765 108.800 0.016 0.000 2.708 23 G HA2 -0.411 3.557 3.960 0.014 0.000 0.229 23 G HA3 -0.411 3.561 3.960 0.021 0.000 0.229 23 G C 0.117 175.032 174.900 0.025 0.000 1.236 23 G CA 1.076 46.187 45.100 0.019 0.000 0.749 23 G HN 0.456 8.752 8.290 0.011 0.000 0.515 24 T N 7.031 121.606 114.554 0.036 0.000 2.840 24 T HA -0.135 4.245 4.350 0.049 0.000 0.276 24 T C -1.220 173.486 174.700 0.009 0.000 0.912 24 T CA 1.666 63.791 62.100 0.042 0.000 1.116 24 T CB -0.365 68.552 68.868 0.083 0.000 0.895 24 T HN -0.263 7.881 8.240 0.040 0.121 0.570 25 D N 6.558 126.962 120.400 0.005 0.000 2.359 25 D HA -0.079 4.550 4.640 -0.019 0.000 0.250 25 D C -0.534 175.748 176.300 -0.029 0.000 1.264 25 D CA 0.586 54.580 54.000 -0.010 0.000 0.911 25 D CB 0.507 41.308 40.800 0.002 0.000 1.056 25 D HN -0.005 8.375 8.370 0.016 0.000 0.499 26 L N 4.119 125.289 121.223 -0.087 0.000 2.537 26 L HA 0.272 4.522 4.340 -0.149 0.000 0.224 26 L C -0.353 176.362 176.870 -0.259 0.000 1.065 26 L CA 0.609 55.320 54.840 -0.215 0.000 0.860 26 L CB 1.244 43.114 42.059 -0.315 0.000 1.086 26 L HN -0.346 7.835 8.230 -0.083 0.000 0.482 27 S N 0.792 116.409 115.700 -0.138 0.000 3.729 27 S HA 0.045 4.460 4.470 -0.092 0.000 0.235 27 S C -0.555 174.057 174.600 0.020 0.000 1.367 27 S CA 0.771 58.930 58.200 -0.068 0.000 0.907 27 S CB -1.014 62.151 63.200 -0.057 0.000 1.471 27 S HN -0.244 8.004 8.310 -0.102 0.000 0.476 28 G N 2.954 111.809 108.800 0.091 0.000 4.180 28 G HA2 -0.094 3.911 3.960 0.075 0.000 0.234 28 G HA3 -0.094 3.899 3.960 0.055 0.000 0.234 28 G C -1.721 173.250 174.900 0.118 0.000 3.778 28 G CA 0.498 45.650 45.100 0.087 0.000 0.598 28 G HN -0.510 7.836 8.290 0.161 0.041 0.220 29 D N -0.534 119.974 120.400 0.179 0.000 4.161 29 D HA -0.262 4.413 4.640 0.059 0.000 0.246 29 D C -0.687 175.685 176.300 0.120 0.000 1.064 29 D CA 0.505 54.565 54.000 0.099 0.000 1.187 29 D CB 0.085 40.899 40.800 0.023 0.000 0.871 29 D HN -0.129 8.379 8.370 0.231 0.000 0.413 30 F N -1.044 118.874 119.950 -0.053 0.000 2.764 30 F HA 0.357 4.835 4.527 -0.082 0.000 0.310 30 F C -1.020 174.715 175.800 -0.108 0.000 1.124 30 F CA -1.032 56.920 58.000 -0.079 0.000 1.252 30 F CB 0.383 39.340 39.000 -0.070 0.000 1.010 30 F HN -0.330 7.922 8.300 -0.080 0.000 0.518 31 L N 0.121 121.069 121.223 -0.458 0.000 2.209 31 L HA 0.014 4.006 4.340 -0.581 0.000 0.207 31 L C 0.420 177.134 176.870 -0.261 0.000 1.094 31 L CA 2.102 56.674 54.840 -0.447 0.000 0.790 31 L CB -0.928 40.902 42.059 -0.382 0.000 0.932 31 L HN -0.456 7.573 8.230 -0.335 0.000 0.447 32 D N -3.755 116.532 120.400 -0.189 0.000 2.440 32 D HA 0.088 4.631 4.640 -0.162 0.000 0.216 32 D C -1.182 175.032 176.300 -0.143 0.000 1.150 32 D CA 0.500 54.411 54.000 -0.149 0.000 0.832 32 D CB 0.466 41.203 40.800 -0.105 0.000 0.992 32 D HN 0.134 8.402 8.370 -0.169 0.000 0.502 33 L N -3.564 117.564 121.223 -0.157 0.000 2.466 33 L HA 0.147 4.425 4.340 -0.104 0.000 0.257 33 L C -0.919 175.795 176.870 -0.259 0.000 1.189 33 L CA -0.551 54.202 54.840 -0.145 0.000 0.813 33 L CB 0.494 42.509 42.059 -0.073 0.000 1.118 33 L HN -1.041 7.034 8.230 -0.157 0.060 0.471 34 R N -2.670 117.717 120.500 -0.188 0.000 2.474 34 R HA 0.308 4.457 4.340 -0.318 0.000 0.295 34 R C 1.663 177.872 176.300 -0.152 0.000 0.980 34 R CA -2.162 53.820 56.100 -0.196 0.000 0.934 34 R CB 0.938 31.204 30.300 -0.055 0.000 1.101 34 R HN -0.117 8.088 8.270 -0.108 0.000 0.469 35 F N 2.645 122.633 119.950 0.063 0.000 2.269 35 F HA -0.351 4.241 4.527 0.108 0.000 0.301 35 F C 1.610 177.481 175.800 0.118 0.000 1.082 35 F CA 4.212 62.274 58.000 0.104 0.000 1.360 35 F CB -0.475 38.593 39.000 0.114 0.000 1.041 35 F HN 0.173 8.389 8.300 -0.140 0.000 0.512 36 E N -1.542 118.798 120.200 0.234 0.000 2.085 36 E HA -0.414 4.031 4.350 0.158 0.000 0.194 36 E C 2.248 178.917 176.600 0.116 0.000 0.994 36 E CA 3.501 59.992 56.400 0.151 0.000 0.801 36 E CB -0.793 28.966 29.700 0.099 0.000 0.743 36 E HN 0.265 8.733 8.360 0.213 0.020 0.453 37 D N -1.044 119.410 120.400 0.090 0.000 2.183 37 D HA -0.137 4.537 4.640 0.056 0.000 0.203 37 D C 1.322 177.675 176.300 0.088 0.000 0.969 37 D CA 2.419 56.458 54.000 0.065 0.000 0.842 37 D CB 0.325 41.145 40.800 0.034 0.000 0.957 37 D HN -0.493 7.810 8.370 0.077 0.113 0.484 38 I N -7.733 112.917 120.570 0.133 0.000 3.810 38 I HA 0.192 4.436 4.170 0.124 0.000 0.322 38 I C 0.228 176.491 176.117 0.243 0.000 1.288 38 I CA -0.646 60.762 61.300 0.179 0.000 1.143 38 I CB -0.442 37.674 38.000 0.193 0.000 1.012 38 I HN -0.868 7.337 8.210 0.143 0.091 0.423 39 G N 0.139 109.046 108.800 0.178 0.000 2.338 39 G HA2 -0.412 3.598 3.960 0.084 0.000 0.296 39 G HA3 -0.412 3.583 3.960 0.059 0.000 0.296 39 G C -1.029 173.922 174.900 0.086 0.000 1.040 39 G CA 0.909 46.073 45.100 0.107 0.000 1.004 39 G HN -0.625 7.544 8.290 0.154 0.214 0.509 40 Y N -0.170 120.200 120.300 0.116 0.000 2.328 40 Y HA -0.016 4.567 4.550 0.055 0.000 0.336 40 Y C -1.296 174.633 175.900 0.048 0.000 0.960 40 Y CA 0.266 58.425 58.100 0.099 0.000 1.134 40 Y CB 1.665 40.240 38.460 0.191 0.000 1.166 40 Y HN 0.153 8.539 8.280 0.352 0.105 0.464 41 D N 5.328 125.735 120.400 0.012 0.000 2.304 41 D HA 0.205 4.863 4.640 0.030 0.000 0.247 41 D C 0.608 176.905 176.300 -0.004 0.000 1.089 41 D CA 0.189 54.191 54.000 0.002 0.000 0.910 41 D CB 2.387 43.158 40.800 -0.049 0.000 1.199 41 D HN 0.209 8.469 8.370 -0.184 0.000 0.426 42 S N 1.945 117.623 115.700 -0.038 0.000 2.423 42 S HA -0.229 4.125 4.470 -0.193 0.000 0.231 42 S C 1.920 176.483 174.600 -0.061 0.000 1.014 42 S CA 2.638 60.782 58.200 -0.094 0.000 0.965 42 S CB -0.397 62.762 63.200 -0.069 0.000 0.785 42 S HN 0.410 8.711 8.310 -0.014 0.000 0.495 43 L N 0.070 121.272 121.223 -0.035 0.000 2.131 43 L HA -0.248 4.077 4.340 -0.024 0.000 0.210 43 L C 1.867 178.727 176.870 -0.018 0.000 1.092 43 L CA 2.305 57.129 54.840 -0.026 0.000 0.759 43 L CB -0.690 41.353 42.059 -0.026 0.000 0.903 43 L HN -0.049 8.153 8.230 -0.030 0.009 0.435 44 A N -1.995 120.819 122.820 -0.011 0.000 2.067 44 A HA -0.159 4.168 4.320 0.012 0.000 0.217 44 A C 1.653 179.306 177.584 0.116 0.000 1.156 44 A CA 2.160 54.216 52.037 0.032 0.000 0.683 44 A CB -0.549 18.407 19.000 -0.073 0.000 0.808 44 A HN -0.469 7.524 8.150 -0.022 0.144 0.455 45 L N -1.667 119.576 121.223 0.033 0.000 2.291 45 L HA -0.203 4.108 4.340 -0.047 0.000 0.214 45 L C 2.313 179.158 176.870 -0.042 0.000 1.120 45 L CA 2.279 57.075 54.840 -0.072 0.000 0.799 45 L CB -0.494 41.395 42.059 -0.285 0.000 0.925 45 L HN -0.436 7.638 8.230 -0.006 0.152 0.446 46 M N -2.305 117.282 119.600 -0.023 0.000 2.319 46 M HA -0.363 4.107 4.480 -0.016 0.000 0.265 46 M C 1.918 178.224 176.300 0.009 0.000 1.068 46 M CA 4.097 59.391 55.300 -0.011 0.000 1.118 46 M CB -0.600 31.993 32.600 -0.011 0.000 1.395 46 M HN -0.463 7.675 8.290 -0.024 0.137 0.435 47 E N 0.300 120.514 120.200 0.025 0.000 2.046 47 E HA -0.333 4.034 4.350 0.029 0.000 0.190 47 E C 2.054 178.684 176.600 0.049 0.000 0.982 47 E CA 3.242 59.665 56.400 0.039 0.000 0.800 47 E CB -0.830 28.900 29.700 0.050 0.000 0.756 47 E HN -0.241 7.994 8.360 0.027 0.141 0.449 48 T N 2.782 117.370 114.554 0.058 0.000 2.635 48 T HA -0.404 3.982 4.350 0.060 0.000 0.267 48 T C 1.921 176.644 174.700 0.037 0.000 1.040 48 T CA 4.726 66.853 62.100 0.046 0.000 1.156 48 T CB -0.438 68.434 68.868 0.007 0.000 0.863 48 T HN -0.306 7.912 8.240 0.070 0.065 0.430 49 A N 0.336 123.168 122.820 0.020 0.000 1.865 49 A HA -0.307 4.027 4.320 0.022 0.000 0.217 49 A C 1.749 179.355 177.584 0.037 0.000 1.191 49 A CA 3.028 55.078 52.037 0.021 0.000 0.623 49 A CB -0.896 18.107 19.000 0.005 0.000 0.826 49 A HN 0.133 8.179 8.150 0.006 0.108 0.444 50 A N -1.450 121.390 122.820 0.032 0.000 1.908 50 A HA -0.252 4.313 4.320 0.033 -0.226 0.218 50 A C 2.172 179.784 177.584 0.047 0.000 1.181 50 A CA 2.686 54.744 52.037 0.035 0.000 0.627 50 A CB -0.721 18.294 19.000 0.026 0.000 0.818 50 A HN 0.172 8.223 8.150 0.025 0.114 0.445 51 R N -2.323 118.209 120.500 0.053 0.000 2.083 51 R HA -0.318 4.051 4.340 0.047 0.000 0.237 51 R C 2.743 179.099 176.300 0.094 0.000 1.137 51 R CA 2.618 58.755 56.100 0.062 0.000 0.951 51 R CB -0.579 29.759 30.300 0.064 0.000 0.851 51 R HN -0.025 8.274 8.270 0.049 0.000 0.434 52 L N -1.953 119.345 121.223 0.125 0.000 2.156 52 L HA -0.297 4.242 4.340 0.332 0.000 0.208 52 L C 2.043 179.043 176.870 0.216 0.000 1.095 52 L CA 2.704 57.679 54.840 0.225 0.000 0.770 52 L CB -0.592 41.561 42.059 0.156 0.000 0.914 52 L HN -0.487 7.800 8.230 0.095 0.000 0.439 53 E N 0.954 121.224 120.200 0.117 0.000 2.017 53 E HA -0.435 3.976 4.350 0.101 0.000 0.193 53 E C 2.708 179.356 176.600 0.081 0.000 0.997 53 E CA 3.834 60.289 56.400 0.091 0.000 0.804 53 E CB -0.284 29.448 29.700 0.053 0.000 0.757 53 E HN 0.467 8.692 8.360 0.088 0.188 0.448 54 S N -1.647 114.087 115.700 0.056 0.000 2.442 54 S HA -0.221 4.264 4.470 0.025 0.000 0.236 54 S C 1.095 175.700 174.600 0.009 0.000 1.007 54 S CA 3.530 61.748 58.200 0.029 0.000 0.965 54 S CB -0.097 63.115 63.200 0.020 0.000 0.773 54 S HN 0.027 8.370 8.310 0.055 0.000 0.504 55 R N -0.190 120.319 120.500 0.015 0.000 2.064 55 R HA -0.095 4.177 4.340 -0.112 0.000 0.221 55 R C 1.544 177.732 176.300 -0.187 0.000 1.136 55 R CA 2.294 58.334 56.100 -0.099 0.000 0.980 55 R CB 0.593 30.829 30.300 -0.108 0.000 0.876 55 R HN -0.648 7.514 8.270 0.068 0.149 0.437 56 Y N -4.325 115.980 120.300 0.009 0.000 2.490 56 Y HA -0.040 4.515 4.550 0.008 0.000 0.285 56 Y C 0.664 176.568 175.900 0.007 0.000 1.117 56 Y CA 0.968 59.073 58.100 0.009 0.000 1.262 56 Y CB 1.146 39.612 38.460 0.010 0.000 1.043 56 Y HN -0.057 8.262 8.280 0.260 0.117 0.553 57 G N -0.474 108.403 108.800 0.129 0.000 2.165 57 G HA2 -0.240 3.777 3.960 0.054 0.000 0.226 57 G HA3 -0.240 3.758 3.960 0.064 0.000 0.226 57 G C -0.552 174.394 174.900 0.077 0.000 1.035 57 G CA 0.020 45.166 45.100 0.077 0.000 0.744 57 G HN -0.016 8.246 8.290 0.125 0.103 0.501 58 V N -3.793 116.175 119.914 0.089 0.000 3.302 58 V HA 0.460 4.609 4.120 0.047 0.000 0.316 58 V C -1.468 174.651 176.094 0.040 0.000 1.111 58 V CA -2.952 59.383 62.300 0.058 0.000 1.029 58 V CB 1.929 33.780 31.823 0.047 0.000 1.170 58 V HN -0.811 7.448 8.190 0.115 0.000 0.452 59 S N 1.202 116.917 115.700 0.026 0.000 2.733 59 S HA 0.315 4.940 4.470 0.022 -0.142 0.307 59 S C -1.412 173.196 174.600 0.013 0.000 1.127 59 S CA -0.607 57.604 58.200 0.019 0.000 1.097 59 S CB 0.859 64.068 63.200 0.015 0.000 1.003 59 S HN -0.079 8.244 8.310 0.021 0.000 0.477 60 I N 6.617 127.195 120.570 0.013 0.000 2.411 60 I HA 0.227 4.399 4.170 0.004 0.000 0.284 60 I C -2.358 173.762 176.117 0.005 0.000 1.012 60 I CA -3.078 58.227 61.300 0.007 0.000 1.119 60 I CB 0.941 38.945 38.000 0.007 0.000 1.261 60 I HN 0.392 9.087 8.210 0.017 -0.475 0.448 61 P HA 0.161 4.583 4.420 0.002 0.000 0.268 61 P C -0.102 177.197 177.300 -0.002 0.000 1.204 61 P CA -0.710 62.391 63.100 0.001 0.000 0.768 61 P CB 0.867 32.568 31.700 0.001 0.000 0.842 62 D N 2.540 122.938 120.400 -0.003 0.000 2.178 62 D HA -0.430 4.205 4.640 -0.009 0.000 0.201 62 D C 1.653 177.947 176.300 -0.010 0.000 0.980 62 D CA 3.720 57.716 54.000 -0.007 0.000 0.842 62 D CB -0.204 40.593 40.800 -0.005 0.000 0.948 62 D HN 0.376 8.746 8.370 -0.001 0.000 0.472 63 D N -1.980 118.417 120.400 -0.006 0.000 2.178 63 D HA -0.216 4.421 4.640 -0.006 0.000 0.201 63 D C 1.124 177.420 176.300 -0.006 0.000 0.980 63 D CA 2.341 56.338 54.000 -0.005 0.000 0.842 63 D CB -0.023 40.776 40.800 -0.002 0.000 0.948 63 D HN 0.044 8.389 8.370 -0.004 0.023 0.472 64 V N -0.190 119.720 119.914 -0.006 0.000 2.346 64 V HA -0.240 3.879 4.120 -0.001 0.000 0.244 64 V C 2.014 178.100 176.094 -0.013 0.000 1.037 64 V CA 2.483 64.780 62.300 -0.005 0.000 1.029 64 V CB 0.179 32.000 31.823 -0.003 0.000 0.663 64 V HN -0.596 7.440 8.190 -0.006 0.151 0.454 65 A N 0.263 123.069 122.820 -0.022 0.000 1.978 65 A HA -0.223 4.071 4.320 -0.043 0.000 0.220 65 A C 1.632 179.171 177.584 -0.076 0.000 1.170 65 A CA 2.567 54.577 52.037 -0.045 0.000 0.636 65 A CB -0.463 18.513 19.000 -0.040 0.000 0.810 65 A HN -0.342 7.798 8.150 -0.017 0.000 0.448 66 G N -4.667 104.102 108.800 -0.052 0.000 2.985 66 G HA2 -0.001 3.903 3.960 -0.092 0.000 0.209 66 G HA3 -0.001 3.936 3.960 -0.038 0.000 0.209 66 G C -0.168 174.716 174.900 -0.028 0.000 1.165 66 G CA -0.185 44.883 45.100 -0.055 0.000 0.776 66 G HN -0.479 7.774 8.290 -0.034 0.016 0.541 67 R N -0.473 120.019 120.500 -0.012 0.000 2.265 67 R HA 0.018 4.369 4.340 0.017 0.000 0.194 67 R C 0.134 176.458 176.300 0.041 0.000 0.931 67 R CA 0.247 56.355 56.100 0.013 0.000 1.032 67 R CB 1.193 31.500 30.300 0.011 0.000 0.980 67 R HN -0.231 7.812 8.270 -0.019 0.216 0.497 68 V N -1.873 118.067 119.914 0.044 0.000 2.485 68 V HA -0.144 4.036 4.120 0.100 0.000 0.287 68 V C -0.436 175.816 176.094 0.262 0.000 1.022 68 V CA 0.350 62.725 62.300 0.125 0.000 1.067 68 V CB 0.505 32.408 31.823 0.135 0.000 0.967 68 V HN -0.714 7.476 8.190 0.001 0.000 0.479 69 D N 3.104 123.633 120.400 0.214 0.000 2.137 69 D HA -0.056 4.729 4.640 0.241 0.000 0.202 69 D C -0.042 176.359 176.300 0.169 0.000 0.970 69 D CA 2.673 56.795 54.000 0.202 0.000 0.837 69 D CB 0.576 41.426 40.800 0.084 0.000 0.981 69 D HN 0.392 8.846 8.370 0.139 0.000 0.475 70 T N -5.804 108.798 114.554 0.080 0.000 2.916 70 T HA 0.684 4.833 4.350 -0.541 -0.124 0.292 70 T C -1.543 173.120 174.700 -0.061 0.000 1.055 70 T CA -3.519 58.466 62.100 -0.191 0.000 1.009 70 T CB 1.700 70.478 68.868 -0.151 0.000 1.118 70 T HN -0.700 7.610 8.240 0.117 0.000 0.497 71 P HA -0.139 4.493 4.420 0.354 0.000 0.222 71 P C 0.893 178.162 177.300 -0.051 0.000 1.147 71 P CA 2.155 65.276 63.100 0.035 0.000 0.790 71 P CB 0.141 31.814 31.700 -0.044 0.000 0.780 72 R N -1.954 118.472 120.500 -0.123 0.000 2.083 72 R HA -0.387 3.859 4.340 -0.157 0.000 0.237 72 R C 1.866 178.136 176.300 -0.051 0.000 1.137 72 R CA 3.336 59.367 56.100 -0.115 0.000 0.951 72 R CB -0.622 29.612 30.300 -0.111 0.000 0.851 72 R HN 0.210 8.347 8.270 -0.161 0.037 0.434 73 E N -0.872 119.324 120.200 -0.007 0.000 2.106 73 E HA -0.216 4.132 4.350 -0.003 0.000 0.192 73 E C 2.349 178.965 176.600 0.026 0.000 0.984 73 E CA 2.625 59.034 56.400 0.016 0.000 0.806 73 E CB -0.623 29.104 29.700 0.046 0.000 0.750 73 E HN -0.579 7.676 8.360 0.000 0.104 0.458 74 L N -0.312 120.950 121.223 0.064 0.000 2.017 74 L HA -0.289 4.076 4.340 0.042 0.000 0.208 74 L C 1.773 178.650 176.870 0.013 0.000 1.073 74 L CA 2.794 57.670 54.840 0.060 0.000 0.745 74 L CB -0.085 42.056 42.059 0.137 0.000 0.894 74 L HN -0.828 7.387 8.230 0.102 0.076 0.432 75 L N -0.683 120.536 121.223 -0.007 0.000 1.970 75 L HA -0.426 3.891 4.340 -0.038 0.000 0.212 75 L C 1.198 178.038 176.870 -0.050 0.000 1.071 75 L CA 3.605 58.419 54.840 -0.043 0.000 0.751 75 L CB -0.408 41.601 42.059 -0.083 0.000 0.889 75 L HN 0.382 8.498 8.230 -0.003 0.112 0.432 76 D N -1.389 118.984 120.400 -0.044 0.000 2.144 76 D HA -0.324 4.287 4.640 -0.047 0.000 0.199 76 D C 2.352 178.631 176.300 -0.034 0.000 0.984 76 D CA 3.567 57.542 54.000 -0.040 0.000 0.834 76 D CB 0.095 40.874 40.800 -0.034 0.000 0.955 76 D HN -0.184 8.161 8.370 -0.042 0.000 0.465 77 L N 0.065 121.273 121.223 -0.025 0.000 1.989 77 L HA -0.359 3.971 4.340 -0.018 0.000 0.211 77 L C 1.258 178.107 176.870 -0.035 0.000 1.071 77 L CA 3.585 58.412 54.840 -0.022 0.000 0.749 77 L CB -0.046 42.006 42.059 -0.011 0.000 0.890 77 L HN -0.290 7.913 8.230 -0.019 0.015 0.431 78 I N -2.486 118.054 120.570 -0.050 0.000 2.500 78 I HA -0.543 3.589 4.170 -0.063 0.000 0.252 78 I C 1.939 177.997 176.117 -0.099 0.000 1.142 78 I CA 3.945 65.197 61.300 -0.080 0.000 1.451 78 I CB -0.748 37.185 38.000 -0.112 0.000 1.093 78 I HN -0.546 7.637 8.210 -0.045 0.000 0.430 79 N N 0.675 119.324 118.700 -0.085 0.000 2.188 79 N HA -0.285 4.396 4.740 -0.099 0.000 0.184 79 N C 2.587 178.065 175.510 -0.053 0.000 1.018 79 N CA 3.796 56.800 53.050 -0.077 0.000 0.858 79 N CB -0.062 38.387 38.487 -0.064 0.000 0.989 79 N HN 0.417 8.679 8.380 -0.074 0.073 0.426 80 G N -0.667 108.108 108.800 -0.042 0.000 2.404 80 G HA2 -0.230 3.714 3.960 -0.025 0.000 0.215 80 G HA3 -0.230 3.715 3.960 -0.024 0.000 0.215 80 G C 0.510 175.395 174.900 -0.025 0.000 1.174 80 G CA 1.694 46.777 45.100 -0.029 0.000 0.780 80 G HN 0.191 8.348 8.290 -0.043 0.107 0.537 81 A N 2.500 125.303 122.820 -0.029 0.000 1.892 81 A HA -0.318 3.995 4.320 -0.012 0.000 0.218 81 A C 2.516 180.089 177.584 -0.018 0.000 1.188 81 A CA 2.628 54.653 52.037 -0.021 0.000 0.631 81 A CB -0.473 18.513 19.000 -0.023 0.000 0.822 81 A HN -0.054 8.075 8.150 -0.034 0.000 0.447 82 L N -2.586 118.615 121.223 -0.037 0.000 2.083 82 L HA -0.421 3.918 4.340 -0.002 0.000 0.209 82 L C 1.861 178.726 176.870 -0.008 0.000 1.083 82 L CA 2.770 57.595 54.840 -0.025 0.000 0.752 82 L CB -0.344 41.675 42.059 -0.066 0.000 0.899 82 L HN 0.276 8.360 8.230 -0.058 0.111 0.433 83 A N -2.171 120.639 122.820 -0.015 0.000 2.015 83 A HA -0.164 4.154 4.320 -0.004 0.000 0.219 83 A C 1.264 178.847 177.584 -0.002 0.000 1.163 83 A CA 2.299 54.331 52.037 -0.008 0.000 0.646 83 A CB -0.202 18.791 19.000 -0.013 0.000 0.806 83 A HN -0.315 7.704 8.150 -0.025 0.116 0.448 84 E N -3.307 116.892 120.200 -0.002 0.000 2.501 84 E HA 0.107 4.458 4.350 0.003 0.000 0.200 84 E C -0.651 175.954 176.600 0.007 0.000 1.016 84 E CA -0.055 56.347 56.400 0.002 0.000 0.921 84 E CB -0.182 29.518 29.700 -0.000 0.000 1.034 84 E HN -0.432 7.804 8.360 -0.006 0.120 0.468 85 A N -1.955 120.871 122.820 0.011 0.000 1.969 85 A HA 0.290 4.621 4.320 0.018 0.000 0.205 85 A C -1.019 176.580 177.584 0.025 0.000 1.364 85 A CA 0.340 52.389 52.037 0.020 0.000 0.756 85 A CB 1.520 20.537 19.000 0.029 0.000 0.988 85 A HN -0.300 7.646 8.150 0.009 0.208 0.490 86 A N 0.000 122.837 122.820 0.029 0.000 2.254 86 A HA 0.000 4.335 4.320 0.025 0.000 0.244 86 A CA 0.000 52.056 52.037 0.031 0.000 0.836 86 A CB 0.000 19.027 19.000 0.045 0.000 0.831 86 A HN 0.000 8.166 8.150 0.027 0.000 0.486