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 1kx9_1_A DATA FIRST_RESID 4 DATA SEQUENCE YTDKYDNINL DEILANKRLL VAYVNcVMER GKcSPEGKEL KEHLQDAIEN DATA SEQUENCE GCKKCTENQE KGAYRVIEHL IKNEIEIWRE LTAKYDPTGN WRKKYEDRAK DATA SEQUENCE AAGIVIPE 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 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.919 175.900 0.031 0.000 1.272 4 Y CA 0.000 58.108 58.100 0.013 0.000 1.940 4 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 5 T N -1.748 113.079 114.554 0.454 0.000 2.995 5 T HA -0.036 3.604 4.350 -1.184 0.000 0.269 5 T C 0.953 175.877 174.700 0.373 0.000 1.091 5 T CA 1.662 63.961 62.100 0.331 0.000 1.128 5 T CB -0.010 68.987 68.868 0.215 0.000 0.891 5 T HN 0.538 8.778 8.240 -0.000 0.000 0.492 6 D N 1.873 122.529 120.400 0.428 0.000 2.117 6 D HA -0.005 3.925 4.640 -1.184 0.000 0.198 6 D C 2.147 178.461 176.300 0.024 0.000 0.982 6 D CA 1.016 55.002 54.000 -0.024 0.000 0.828 6 D CB -0.126 40.355 40.800 -0.531 0.000 0.967 6 D HN 0.452 8.822 8.370 -0.000 0.000 0.464 7 K N -0.353 120.105 120.400 0.097 0.000 2.057 7 K HA -0.176 3.434 4.320 -1.184 0.000 0.207 7 K C 2.163 178.833 176.600 0.117 0.000 1.049 7 K CA 0.795 57.132 56.287 0.084 0.000 0.931 7 K CB -0.269 32.300 32.500 0.116 0.000 0.714 7 K HN 0.137 8.387 8.250 -0.000 0.000 0.440 8 Y N 2.574 122.897 120.300 0.038 0.000 2.145 8 Y HA -0.261 3.571 4.550 -1.196 0.000 0.286 8 Y C 1.691 177.588 175.900 -0.004 0.000 1.145 8 Y CA 1.657 59.768 58.100 0.018 0.000 1.148 8 Y CB -0.197 38.282 38.460 0.032 0.000 0.981 8 Y HN 0.097 8.377 8.280 -0.000 0.000 0.507 9 D N -0.317 120.132 120.400 0.082 0.000 2.117 9 D HA -0.190 3.740 4.640 -1.184 0.000 0.197 9 D C 1.760 177.998 176.300 -0.104 0.000 0.987 9 D CA 1.435 55.416 54.000 -0.032 0.000 0.829 9 D CB -0.434 40.379 40.800 0.022 0.000 0.961 9 D HN 0.396 8.766 8.370 -0.000 0.000 0.460 10 N N 0.884 119.542 118.700 -0.069 0.000 2.120 10 N HA -0.103 3.927 4.740 -1.184 0.000 0.188 10 N C 2.165 177.608 175.510 -0.111 0.000 1.024 10 N CA 0.680 53.679 53.050 -0.084 0.000 0.852 10 N CB -0.363 38.087 38.487 -0.061 0.000 1.003 10 N HN 0.455 8.835 8.380 -0.000 0.000 0.424 11 I N -1.813 118.683 120.570 -0.123 0.000 2.439 11 I HA -0.032 3.427 4.170 -1.184 0.000 0.251 11 I C 1.637 177.630 176.117 -0.206 0.000 1.139 11 I CA 1.181 62.397 61.300 -0.140 0.000 1.438 11 I CB -0.241 37.695 38.000 -0.107 0.000 1.085 11 I HN -0.075 8.135 8.210 -0.000 0.000 0.427 12 N N 1.674 120.194 118.700 -0.300 0.000 2.188 12 N HA -0.054 3.975 4.740 -1.184 0.000 0.184 12 N C 2.036 177.384 175.510 -0.270 0.000 1.018 12 N CA 1.391 54.245 53.050 -0.327 0.000 0.858 12 N CB -0.074 38.158 38.487 -0.425 0.000 0.989 12 N HN 0.430 8.810 8.380 -0.000 0.000 0.426 13 L N 1.077 122.155 121.223 -0.241 0.000 2.093 13 L HA -0.148 3.482 4.340 -1.184 0.000 0.208 13 L C 1.768 178.525 176.870 -0.190 0.000 1.085 13 L CA 0.929 55.630 54.840 -0.232 0.000 0.755 13 L CB -0.334 41.617 42.059 -0.179 0.000 0.904 13 L HN -0.003 8.227 8.230 -0.000 0.000 0.435 14 D N 0.163 120.471 120.400 -0.153 0.000 2.123 14 D HA -0.201 3.729 4.640 -1.184 0.000 0.196 14 D C 2.099 178.322 176.300 -0.128 0.000 0.992 14 D CA 1.279 55.205 54.000 -0.122 0.000 0.833 14 D CB -0.042 40.700 40.800 -0.096 0.000 0.954 14 D HN 0.403 8.773 8.370 -0.000 0.000 0.455 15 E N 0.033 120.148 120.200 -0.142 0.000 2.072 15 E HA -0.111 3.529 4.350 -1.184 0.000 0.191 15 E C 2.223 178.743 176.600 -0.135 0.000 0.985 15 E CA 0.323 56.648 56.400 -0.126 0.000 0.801 15 E CB 0.101 29.722 29.700 -0.132 0.000 0.750 15 E HN 0.201 8.561 8.360 -0.000 0.000 0.452 16 I N 1.013 121.476 120.570 -0.178 0.000 2.226 16 I HA -0.243 3.217 4.170 -1.184 0.000 0.245 16 I C 2.265 178.269 176.117 -0.189 0.000 1.100 16 I CA 1.409 62.599 61.300 -0.183 0.000 1.374 16 I CB -0.720 37.108 38.000 -0.286 0.000 1.057 16 I HN 0.193 8.403 8.210 -0.000 0.000 0.413 17 L N 0.049 121.135 121.223 -0.228 0.000 2.395 17 L HA -0.042 3.588 4.340 -1.184 0.000 0.218 17 L C 2.398 179.151 176.870 -0.196 0.000 1.130 17 L CA 0.631 55.279 54.840 -0.319 0.000 0.826 17 L CB -0.409 41.469 42.059 -0.302 0.000 0.941 17 L HN 0.154 8.384 8.230 -0.000 0.000 0.451 18 A N -1.043 121.705 122.820 -0.120 0.000 2.063 18 A HA 0.037 3.647 4.320 -1.184 0.000 0.211 18 A C 0.932 178.490 177.584 -0.043 0.000 1.177 18 A CA 0.142 52.141 52.037 -0.063 0.000 0.759 18 A CB 0.029 18.996 19.000 -0.055 0.000 0.857 18 A HN 0.301 8.451 8.150 -0.000 0.000 0.468 19 N N 0.139 118.806 118.700 -0.054 0.000 2.511 19 N HA 0.202 4.232 4.740 -1.184 0.000 0.249 19 N C 0.363 175.860 175.510 -0.023 0.000 0.971 19 N CA -0.198 52.833 53.050 -0.032 0.000 0.938 19 N CB 1.576 40.041 38.487 -0.037 0.000 1.131 19 N HN 0.102 8.482 8.380 -0.000 0.000 0.505 20 K N 3.362 123.761 120.400 -0.002 0.000 2.113 20 K HA -0.054 3.556 4.320 -1.184 0.000 0.208 20 K C 1.375 177.984 176.600 0.016 0.000 1.047 20 K CA 1.547 57.843 56.287 0.015 0.000 0.928 20 K CB 0.189 32.704 32.500 0.026 0.000 0.716 20 K HN 0.429 8.679 8.250 -0.000 0.000 0.446 21 R N 0.284 120.790 120.500 0.009 0.000 2.092 21 R HA -0.057 3.572 4.340 -1.184 0.000 0.231 21 R C 2.332 178.642 176.300 0.017 0.000 1.119 21 R CA 1.376 57.483 56.100 0.013 0.000 0.970 21 R CB -0.727 29.577 30.300 0.007 0.000 0.864 21 R HN 0.318 8.588 8.270 -0.000 0.000 0.440 22 L N 0.441 121.666 121.223 0.004 0.000 2.109 22 L HA -0.112 3.517 4.340 -1.184 0.000 0.207 22 L C 2.431 179.324 176.870 0.038 0.000 1.086 22 L CA 0.444 55.286 54.840 0.004 0.000 0.760 22 L CB -0.484 41.553 42.059 -0.037 0.000 0.910 22 L HN 0.086 8.316 8.230 -0.000 0.000 0.437 23 L N -0.290 120.948 121.223 0.026 0.000 2.017 23 L HA -0.145 3.484 4.340 -1.184 0.000 0.208 23 L C 2.376 179.306 176.870 0.100 0.000 1.073 23 L CA 1.653 56.533 54.840 0.067 0.000 0.745 23 L CB -0.384 41.684 42.059 0.016 0.000 0.894 23 L HN -0.092 8.138 8.230 -0.000 0.000 0.432 24 V N 0.125 120.078 119.914 0.065 0.000 2.343 24 V HA -0.287 3.123 4.120 -1.184 0.000 0.247 24 V C 2.806 178.934 176.094 0.056 0.000 1.051 24 V CA 1.641 63.973 62.300 0.054 0.000 1.036 24 V CB -1.384 30.462 31.823 0.038 0.000 0.654 24 V HN 0.613 8.803 8.190 -0.000 0.000 0.451 25 A N -0.943 121.916 122.820 0.065 0.000 1.933 25 A HA -0.265 3.345 4.320 -1.184 0.000 0.218 25 A C 2.180 179.829 177.584 0.108 0.000 1.175 25 A CA 2.079 54.157 52.037 0.067 0.000 0.628 25 A CB -0.732 18.304 19.000 0.060 0.000 0.814 25 A HN 0.630 8.780 8.150 -0.000 0.000 0.444 26 Y N 0.565 120.860 120.300 -0.008 0.000 2.163 26 Y HA -0.137 3.690 4.550 -1.205 0.000 0.288 26 Y C 2.374 178.278 175.900 0.006 0.000 1.136 26 Y CA 1.617 59.712 58.100 -0.009 0.000 1.147 26 Y CB -0.587 37.856 38.460 -0.027 0.000 0.987 26 Y HN 0.051 8.331 8.280 -0.000 0.000 0.509 27 V N 1.196 121.053 119.914 -0.095 0.000 2.332 27 V HA -0.340 3.070 4.120 -1.184 0.000 0.248 27 V C 2.146 178.171 176.094 -0.115 0.000 1.055 27 V CA 2.204 64.408 62.300 -0.160 0.000 1.038 27 V CB -0.744 31.067 31.823 -0.019 0.000 0.651 27 V HN 0.450 8.640 8.190 -0.000 0.000 0.450 28 N N -0.489 118.182 118.700 -0.048 0.000 2.166 28 N HA -0.176 3.854 4.740 -1.184 0.000 0.186 28 N C 1.915 177.402 175.510 -0.039 0.000 1.019 28 N CA 1.717 54.750 53.050 -0.028 0.000 0.856 28 N CB -0.840 37.645 38.487 -0.002 0.000 0.993 28 N HN 0.660 9.040 8.380 -0.000 0.000 0.426 29 c N 0.405 118.974 118.600 -0.053 0.000 2.432 29 c HA 0.002 3.861 4.570 -1.184 0.000 0.277 29 c C 2.637 176.675 174.090 -0.086 0.000 1.249 29 c CA 0.523 56.826 56.329 -0.043 0.000 1.725 29 c CB -0.983 41.531 42.510 0.007 0.000 2.028 29 c HN 0.212 8.442 8.230 -0.000 0.000 0.477 30 V N 1.600 121.384 119.914 -0.215 0.000 2.407 30 V HA -0.197 3.213 4.120 -1.184 0.000 0.248 30 V C 2.524 178.639 176.094 0.035 0.000 1.055 30 V CA 1.990 64.184 62.300 -0.176 0.000 1.049 30 V CB -0.687 30.913 31.823 -0.371 0.000 0.662 30 V HN 0.551 8.741 8.190 -0.000 0.000 0.455 31 M N -0.836 118.767 119.600 0.005 0.000 2.618 31 M HA 0.098 3.868 4.480 -1.184 0.000 0.240 31 M C 0.741 177.043 176.300 0.004 0.000 1.123 31 M CA 0.420 55.734 55.300 0.023 0.000 1.060 31 M CB -1.178 31.413 32.600 -0.016 0.000 1.535 31 M HN 0.503 8.793 8.290 -0.000 0.000 0.507 32 E N 1.009 121.218 120.200 0.014 0.000 2.416 32 E HA -0.231 3.409 4.350 -1.184 0.000 0.249 32 E C 0.407 177.003 176.600 -0.006 0.000 1.124 32 E CA 0.495 56.900 56.400 0.009 0.000 0.732 32 E CB -1.571 28.139 29.700 0.016 0.000 1.286 32 E HN 0.694 9.054 8.360 -0.000 0.000 0.394 33 R N -0.680 119.815 120.500 -0.009 0.000 2.592 33 R HA 0.461 4.091 4.340 -1.184 0.000 0.439 33 R C 0.355 176.653 176.300 -0.003 0.000 0.995 33 R CA 0.093 56.188 56.100 -0.009 0.000 1.141 33 R CB 1.143 31.435 30.300 -0.014 0.000 1.495 33 R HN 0.116 8.386 8.270 -0.000 0.000 0.579 34 G N 0.846 109.646 108.800 0.000 0.000 2.576 34 G HA2 0.335 3.585 3.960 -1.184 0.000 0.290 34 G HA3 0.335 3.585 3.960 -1.184 0.000 0.290 34 G C -1.708 173.199 174.900 0.011 0.000 1.442 34 G CA -0.956 44.147 45.100 0.006 0.000 0.792 34 G HN -0.032 8.258 8.290 -0.000 0.000 0.491 35 K N -0.690 119.720 120.400 0.017 0.000 2.295 35 K HA 0.557 4.167 4.320 -1.184 0.000 0.270 35 K C -0.335 176.284 176.600 0.032 0.000 1.011 35 K CA -0.042 56.258 56.287 0.022 0.000 0.953 35 K CB 0.946 33.459 32.500 0.021 0.000 0.956 35 K HN 0.480 8.730 8.250 -0.000 0.000 0.477 36 c N 2.153 120.774 118.600 0.035 0.000 2.351 36 c HA 0.476 4.336 4.570 -1.184 0.000 0.326 36 c C 0.490 174.610 174.090 0.050 0.000 1.272 36 c CA -0.954 55.406 56.329 0.052 0.000 1.650 36 c CB 0.622 43.160 42.510 0.047 0.000 2.257 36 c HN 0.944 9.174 8.230 -0.000 0.000 0.505 37 S N 3.347 119.084 115.700 0.060 0.000 2.634 37 S HA 0.321 4.081 4.470 -1.184 0.000 0.261 37 S C -2.021 172.614 174.600 0.060 0.000 1.271 37 S CA -0.652 57.580 58.200 0.054 0.000 0.985 37 S CB 0.243 63.475 63.200 0.054 0.000 0.968 37 S HN 0.535 8.845 8.310 -0.000 0.000 0.568 38 P HA -0.045 4.375 4.420 -0.000 0.000 0.217 38 P C 1.427 178.778 177.300 0.085 0.000 1.150 38 P CA 1.130 64.268 63.100 0.063 0.000 0.832 38 P CB 0.050 31.784 31.700 0.058 0.000 0.787 39 E N -0.172 120.095 120.200 0.111 0.000 2.107 39 E HA -0.084 3.555 4.350 -1.184 0.000 0.191 39 E C 2.138 178.778 176.600 0.067 0.000 0.982 39 E CA 1.710 58.181 56.400 0.118 0.000 0.809 39 E CB -1.388 28.383 29.700 0.118 0.000 0.756 39 E HN 0.089 8.449 8.360 -0.000 0.000 0.459 40 G N 0.984 109.829 108.800 0.075 0.000 2.418 40 G HA2 -0.346 2.904 3.960 -1.184 0.000 0.217 40 G HA3 -0.346 2.904 3.960 -1.184 0.000 0.217 40 G C 1.624 176.625 174.900 0.167 0.000 1.158 40 G CA 1.009 46.201 45.100 0.154 0.000 0.771 40 G HN 0.352 8.642 8.290 -0.000 0.000 0.545 41 K N 0.335 120.790 120.400 0.091 0.000 2.057 41 K HA -0.124 3.486 4.320 -1.184 0.000 0.207 41 K C 2.348 178.955 176.600 0.012 0.000 1.049 41 K CA 1.666 57.980 56.287 0.045 0.000 0.931 41 K CB -0.120 32.396 32.500 0.027 0.000 0.714 41 K HN 0.312 8.562 8.250 -0.000 0.000 0.440 42 E N 0.922 121.140 120.200 0.030 0.000 2.051 42 E HA -0.156 3.484 4.350 -1.184 0.000 0.192 42 E C 1.918 178.509 176.600 -0.016 0.000 0.991 42 E CA 1.419 57.820 56.400 0.002 0.000 0.799 42 E CB -0.235 29.520 29.700 0.093 0.000 0.748 42 E HN 0.356 8.716 8.360 -0.000 0.000 0.449 43 L N 0.529 121.804 121.223 0.086 0.000 2.083 43 L HA -0.134 3.496 4.340 -1.184 0.000 0.209 43 L C 2.720 179.690 176.870 0.167 0.000 1.083 43 L CA 1.572 56.496 54.840 0.139 0.000 0.752 43 L CB -0.548 41.526 42.059 0.024 0.000 0.899 43 L HN 0.175 8.405 8.230 -0.000 0.000 0.433 44 K N 0.755 121.256 120.400 0.167 0.000 2.057 44 K HA -0.267 3.343 4.320 -1.184 0.000 0.207 44 K C 2.035 178.557 176.600 -0.131 0.000 1.049 44 K CA 1.751 58.047 56.287 0.015 0.000 0.931 44 K CB -0.068 32.416 32.500 -0.027 0.000 0.714 44 K HN 0.296 8.546 8.250 -0.000 0.000 0.440 45 E N -0.228 119.845 120.200 -0.210 0.000 2.085 45 E HA -0.244 3.396 4.350 -1.184 0.000 0.194 45 E C 1.746 178.132 176.600 -0.357 0.000 0.994 45 E CA 1.379 57.582 56.400 -0.327 0.000 0.801 45 E CB 0.015 29.442 29.700 -0.454 0.000 0.743 45 E HN 0.515 8.875 8.360 -0.000 0.000 0.453 46 H N -0.388 118.668 119.070 -0.023 0.000 2.436 46 H HA -0.055 4.503 4.556 0.004 0.000 0.294 46 H C 2.123 177.418 175.328 -0.054 0.000 1.048 46 H CA 0.875 56.904 56.048 -0.032 0.000 1.353 46 H CB -0.133 29.625 29.762 -0.007 0.000 1.414 46 H HN 0.222 8.502 8.280 -0.000 0.000 0.536 47 L N 1.251 122.487 121.223 0.022 0.000 2.109 47 L HA -0.100 3.529 4.340 -1.184 0.000 0.207 47 L C 2.498 179.277 176.870 -0.152 0.000 1.086 47 L CA 1.552 56.376 54.840 -0.026 0.000 0.760 47 L CB -0.570 41.498 42.059 0.016 0.000 0.910 47 L HN 0.128 8.358 8.230 -0.000 0.000 0.437 48 Q N -0.993 118.644 119.800 -0.271 0.000 2.079 48 Q HA -0.251 3.378 4.340 -1.184 0.000 0.200 48 Q C 1.843 177.682 176.000 -0.269 0.000 0.974 48 Q CA 1.873 57.391 55.803 -0.475 0.000 0.840 48 Q CB -0.095 28.304 28.738 -0.565 0.000 0.898 48 Q HN 0.582 8.852 8.270 -0.000 0.000 0.430 49 D N -0.268 120.032 120.400 -0.166 0.000 2.144 49 D HA -0.115 3.815 4.640 -1.184 0.000 0.199 49 D C 1.668 177.879 176.300 -0.148 0.000 0.984 49 D CA 1.367 55.295 54.000 -0.119 0.000 0.834 49 D CB -0.110 40.664 40.800 -0.043 0.000 0.955 49 D HN 0.367 8.737 8.370 -0.000 0.000 0.465 50 A N 0.208 122.971 122.820 -0.094 0.000 1.877 50 A HA -0.116 3.494 4.320 -1.184 0.000 0.216 50 A C 2.483 180.072 177.584 0.009 0.000 1.186 50 A CA 1.309 53.315 52.037 -0.053 0.000 0.620 50 A CB -0.692 18.282 19.000 -0.043 0.000 0.822 50 A HN 0.359 8.509 8.150 -0.000 0.000 0.443 51 I N -1.409 119.173 120.570 0.019 0.000 2.406 51 I HA -0.137 3.323 4.170 -1.184 0.000 0.249 51 I C 2.520 178.731 176.117 0.158 0.000 1.122 51 I CA 1.459 62.867 61.300 0.180 0.000 1.431 51 I CB -0.234 37.834 38.000 0.113 0.000 1.087 51 I HN 0.448 8.658 8.210 -0.000 0.000 0.424 52 E N 0.920 121.134 120.200 0.023 0.000 2.086 52 E HA -0.081 3.558 4.350 -1.184 0.000 0.190 52 E C 1.004 177.618 176.600 0.024 0.000 0.975 52 E CA 0.851 57.307 56.400 0.094 0.000 0.813 52 E CB 0.375 30.107 29.700 0.053 0.000 0.768 52 E HN 0.402 8.762 8.360 -0.000 0.000 0.457 53 N N -1.285 117.240 118.700 -0.292 0.000 2.194 53 N HA 0.117 4.147 4.740 -1.184 0.000 0.231 53 N C 0.171 175.047 175.510 -1.057 0.000 1.247 53 N CA 0.688 53.514 53.050 -0.373 0.000 0.884 53 N CB 1.751 40.154 38.487 -0.141 0.000 1.146 53 N HN 0.202 8.582 8.380 -0.000 0.000 0.516 54 G N 1.016 108.711 108.800 -1.842 0.000 2.179 54 G HA2 -0.353 2.897 3.960 -1.184 0.000 0.257 54 G HA3 -0.353 2.897 3.960 -1.184 0.000 0.257 54 G C 0.484 175.000 174.900 -0.639 0.000 1.010 54 G CA 0.094 44.071 45.100 -1.872 0.000 0.736 54 G HN 0.407 8.697 8.290 -0.000 0.000 0.513 55 C N -1.187 117.893 119.300 -0.366 0.000 4.454 55 C HA -0.200 3.550 4.460 -1.184 0.000 0.301 55 C C 2.450 177.374 174.990 -0.111 0.000 1.366 55 C CA 1.718 60.649 59.018 -0.145 0.000 2.016 55 C CB -1.954 25.753 27.740 -0.054 0.000 1.253 55 C HN 0.963 9.193 8.230 -0.000 0.000 0.770 56 K N 0.760 121.080 120.400 -0.134 0.000 2.089 56 K HA -0.195 3.415 4.320 -1.184 0.000 0.210 56 K C 1.635 178.224 176.600 -0.019 0.000 1.048 56 K CA 1.942 58.192 56.287 -0.062 0.000 0.926 56 K CB -0.090 32.386 32.500 -0.040 0.000 0.714 56 K HN 0.737 8.987 8.250 -0.000 0.000 0.448 57 K N -0.060 120.338 120.400 -0.003 0.000 2.372 57 K HA 0.139 3.749 4.320 -1.184 0.000 0.200 57 K C -0.219 176.401 176.600 0.033 0.000 1.022 57 K CA -0.457 55.845 56.287 0.025 0.000 1.125 57 K CB 0.568 33.094 32.500 0.044 0.000 0.855 57 K HN 0.114 8.364 8.250 -0.000 0.000 0.524 58 C N 2.461 121.766 119.300 0.007 0.000 2.536 58 C HA 0.162 3.912 4.460 -1.184 0.000 0.396 58 C C 1.438 176.381 174.990 -0.079 0.000 1.279 58 C CA -0.896 58.086 59.018 -0.060 0.000 2.148 58 C CB 0.370 28.078 27.740 -0.055 0.000 2.584 58 C HN 0.471 8.701 8.230 -0.000 0.000 0.579 59 T N -0.292 114.184 114.554 -0.131 0.000 2.754 59 T HA 0.146 3.786 4.350 -1.184 0.000 0.286 59 T C 1.010 175.660 174.700 -0.083 0.000 0.997 59 T CA 0.015 62.064 62.100 -0.085 0.000 0.982 59 T CB 0.616 69.433 68.868 -0.086 0.000 1.027 59 T HN 0.732 8.972 8.240 -0.000 0.000 0.529 60 E N 0.740 120.902 120.200 -0.063 0.000 2.058 60 E HA -0.203 3.437 4.350 -1.184 0.000 0.194 60 E C 1.991 178.550 176.600 -0.070 0.000 0.997 60 E CA 1.834 58.201 56.400 -0.054 0.000 0.801 60 E CB -0.701 28.972 29.700 -0.046 0.000 0.746 60 E HN 0.765 9.125 8.360 -0.000 0.000 0.450 61 N N -0.497 118.142 118.700 -0.101 0.000 2.244 61 N HA -0.141 3.889 4.740 -1.184 0.000 0.183 61 N C 1.733 177.179 175.510 -0.107 0.000 1.016 61 N CA 1.421 54.404 53.050 -0.112 0.000 0.866 61 N CB 0.007 38.394 38.487 -0.168 0.000 0.980 61 N HN 0.249 8.629 8.380 -0.000 0.000 0.430 62 Q N -0.246 119.462 119.800 -0.152 0.000 2.119 62 Q HA -0.138 3.491 4.340 -1.184 0.000 0.201 62 Q C 1.782 177.728 176.000 -0.090 0.000 0.972 62 Q CA 1.177 56.859 55.803 -0.201 0.000 0.847 62 Q CB -0.067 28.366 28.738 -0.509 0.000 0.903 62 Q HN 0.530 8.800 8.270 -0.000 0.000 0.433 63 E N 1.183 121.346 120.200 -0.061 0.000 2.072 63 E HA -0.176 3.464 4.350 -1.184 0.000 0.191 63 E C 1.643 178.271 176.600 0.047 0.000 0.985 63 E CA 0.884 57.287 56.400 0.006 0.000 0.801 63 E CB 0.221 29.927 29.700 0.010 0.000 0.750 63 E HN 0.164 8.524 8.360 -0.000 0.000 0.452 64 K N -0.330 120.084 120.400 0.023 0.000 2.057 64 K HA -0.106 3.504 4.320 -1.184 0.000 0.207 64 K C 2.158 178.792 176.600 0.057 0.000 1.049 64 K CA 1.146 57.466 56.287 0.055 0.000 0.931 64 K CB -0.283 32.224 32.500 0.012 0.000 0.714 64 K HN 0.219 8.469 8.250 -0.000 0.000 0.440 65 G N 1.028 109.832 108.800 0.008 0.000 2.418 65 G HA2 -0.256 2.993 3.960 -1.184 0.000 0.217 65 G HA3 -0.256 2.993 3.960 -1.184 0.000 0.217 65 G C 1.608 176.510 174.900 0.003 0.000 1.158 65 G CA 0.942 46.036 45.100 -0.010 0.000 0.771 65 G HN 0.356 8.646 8.290 -0.000 0.000 0.545 66 A N -0.099 122.738 122.820 0.029 0.000 1.902 66 A HA -0.034 3.576 4.320 -1.184 0.000 0.217 66 A C 2.232 179.802 177.584 -0.023 0.000 1.181 66 A CA 1.647 53.698 52.037 0.023 0.000 0.623 66 A CB -0.660 18.358 19.000 0.031 0.000 0.818 66 A HN 0.441 8.591 8.150 -0.000 0.000 0.443 67 Y N 0.590 120.843 120.300 -0.079 0.000 2.352 67 Y HA -0.127 3.704 4.550 -1.199 0.000 0.292 67 Y C 2.414 178.273 175.900 -0.068 0.000 1.136 67 Y CA 1.519 59.558 58.100 -0.100 0.000 1.227 67 Y CB -0.247 38.197 38.460 -0.026 0.000 0.991 67 Y HN 0.270 8.550 8.280 -0.000 0.000 0.545 68 R N -1.016 119.417 120.500 -0.113 0.000 2.091 68 R HA -0.154 3.476 4.340 -1.184 0.000 0.238 68 R C 2.126 178.315 176.300 -0.185 0.000 1.136 68 R CA 1.739 57.752 56.100 -0.145 0.000 0.959 68 R CB -0.588 29.673 30.300 -0.065 0.000 0.856 68 R HN 0.245 8.515 8.270 -0.000 0.000 0.437 69 V N 1.083 120.913 119.914 -0.139 0.000 2.379 69 V HA -0.195 3.214 4.120 -1.184 0.000 0.245 69 V C 2.271 178.287 176.094 -0.129 0.000 1.044 69 V CA 1.208 63.466 62.300 -0.071 0.000 1.036 69 V CB -0.341 31.507 31.823 0.041 0.000 0.664 69 V HN 0.219 8.409 8.190 -0.000 0.000 0.453 70 I N 0.351 120.755 120.570 -0.278 0.000 2.118 70 I HA -0.279 3.181 4.170 -1.184 0.000 0.241 70 I C 2.539 178.284 176.117 -0.620 0.000 1.070 70 I CA 1.933 62.967 61.300 -0.442 0.000 1.327 70 I CB -1.108 36.543 38.000 -0.582 0.000 1.034 70 I HN 0.483 8.693 8.210 -0.000 0.000 0.405 71 E N -0.252 119.472 120.200 -0.794 0.000 2.110 71 E HA -0.287 3.353 4.350 -1.184 0.000 0.193 71 E C 2.267 178.667 176.600 -0.334 0.000 0.988 71 E CA 1.212 57.243 56.400 -0.616 0.000 0.804 71 E CB -0.108 29.207 29.700 -0.641 0.000 0.745 71 E HN 0.552 8.912 8.360 -0.000 0.000 0.458 72 H N 0.123 119.012 119.070 -0.301 0.000 2.353 72 H HA -0.086 3.760 4.556 -1.183 0.000 0.300 72 H C 1.987 177.229 175.328 -0.143 0.000 1.090 72 H CA 1.858 57.802 56.048 -0.173 0.000 1.327 72 H CB -0.023 29.667 29.762 -0.120 0.000 1.383 72 H HN 0.125 8.405 8.280 -0.000 0.000 0.508 73 L N -0.345 120.857 121.223 -0.035 0.000 2.056 73 L HA -0.107 3.523 4.340 -1.184 0.000 0.207 73 L C 2.427 179.218 176.870 -0.132 0.000 1.078 73 L CA 1.035 55.872 54.840 -0.005 0.000 0.749 73 L CB -0.299 41.833 42.059 0.123 0.000 0.901 73 L HN 0.344 8.574 8.230 -0.000 0.000 0.433 74 I N 0.035 120.387 120.570 -0.362 0.000 2.286 74 I HA -0.295 3.165 4.170 -1.184 0.000 0.248 74 I C 2.694 178.678 176.117 -0.222 0.000 1.115 74 I CA 1.383 62.433 61.300 -0.417 0.000 1.392 74 I CB -0.200 37.422 38.000 -0.631 0.000 1.065 74 I HN 0.246 8.456 8.210 -0.000 0.000 0.418 75 K N 0.626 120.885 120.400 -0.235 0.000 2.098 75 K HA -0.061 3.549 4.320 -1.184 0.000 0.203 75 K C 1.558 178.050 176.600 -0.180 0.000 1.051 75 K CA 1.177 57.350 56.287 -0.189 0.000 0.957 75 K CB 0.206 32.584 32.500 -0.204 0.000 0.738 75 K HN 0.289 8.539 8.250 -0.000 0.000 0.447 76 N N -0.157 118.392 118.700 -0.253 0.000 2.273 76 N HA 0.008 4.037 4.740 -1.184 0.000 0.192 76 N C -0.421 175.034 175.510 -0.091 0.000 1.132 76 N CA 0.382 53.303 53.050 -0.214 0.000 0.887 76 N CB 1.093 39.331 38.487 -0.416 0.000 1.048 76 N HN 0.099 8.479 8.380 -0.000 0.000 0.490 77 E N 0.852 121.028 120.200 -0.041 0.000 4.129 77 E HA 0.180 3.820 4.350 -1.184 0.000 0.222 77 E C 0.790 177.447 176.600 0.094 0.000 1.179 77 E CA -0.175 56.251 56.400 0.043 0.000 1.334 77 E CB 0.541 30.295 29.700 0.090 0.000 1.202 77 E HN 0.165 8.525 8.360 -0.000 0.000 0.428 78 I N 0.724 121.342 120.570 0.080 0.000 2.248 78 I HA -0.346 3.114 4.170 -1.184 0.000 0.248 78 I C 1.500 177.726 176.117 0.181 0.000 1.107 78 I CA 1.612 63.005 61.300 0.154 0.000 1.373 78 I CB 0.533 38.599 38.000 0.109 0.000 1.055 78 I HN 0.108 8.318 8.210 -0.000 0.000 0.418 79 E N 0.752 121.018 120.200 0.111 0.000 2.077 79 E HA -0.201 3.438 4.350 -1.184 0.000 0.193 79 E C 2.056 178.710 176.600 0.089 0.000 0.989 79 E CA 1.503 57.953 56.400 0.083 0.000 0.800 79 E CB -0.304 29.428 29.700 0.053 0.000 0.746 79 E HN 0.550 8.910 8.360 -0.000 0.000 0.452 80 I N 0.086 120.724 120.570 0.113 0.000 2.252 80 I HA -0.211 3.249 4.170 -1.184 0.000 0.245 80 I C 2.283 178.500 176.117 0.167 0.000 1.102 80 I CA 0.902 62.269 61.300 0.112 0.000 1.385 80 I CB -0.313 37.757 38.000 0.115 0.000 1.064 80 I HN 0.336 8.546 8.210 -0.000 0.000 0.414 81 W N 2.422 123.737 121.300 0.026 0.000 2.338 81 W HA -0.275 3.667 4.660 -1.196 0.000 0.304 81 W C 2.480 179.027 176.519 0.046 0.000 1.212 81 W CA 1.271 58.637 57.345 0.036 0.000 1.264 81 W CB -0.165 29.316 29.460 0.034 0.000 1.142 81 W HN 0.037 8.217 8.180 -0.000 0.000 0.512 82 R N 0.385 120.881 120.500 -0.008 0.000 2.096 82 R HA -0.155 3.475 4.340 -1.184 0.000 0.235 82 R C 2.285 178.493 176.300 -0.154 0.000 1.127 82 R CA 2.121 58.136 56.100 -0.143 0.000 0.968 82 R CB -0.496 29.797 30.300 -0.011 0.000 0.861 82 R HN 0.279 8.549 8.270 -0.000 0.000 0.440 83 E N 0.105 120.258 120.200 -0.080 0.000 2.072 83 E HA -0.172 3.468 4.350 -1.184 0.000 0.191 83 E C 1.961 178.488 176.600 -0.121 0.000 0.985 83 E CA 0.948 57.297 56.400 -0.085 0.000 0.801 83 E CB -0.061 29.613 29.700 -0.043 0.000 0.750 83 E HN 0.288 8.648 8.360 -0.000 0.000 0.452 84 L N 0.891 122.053 121.223 -0.101 0.000 2.046 84 L HA -0.178 3.452 4.340 -1.184 0.000 0.208 84 L C 2.852 179.643 176.870 -0.131 0.000 1.077 84 L CA 1.698 56.509 54.840 -0.048 0.000 0.747 84 L CB -0.640 41.433 42.059 0.024 0.000 0.896 84 L HN 0.322 8.552 8.230 -0.000 0.000 0.432 85 T N -3.336 110.997 114.554 -0.369 0.000 2.904 85 T HA -0.018 3.621 4.350 -1.184 0.000 0.267 85 T C 1.872 176.457 174.700 -0.190 0.000 1.059 85 T CA 0.722 62.612 62.100 -0.350 0.000 1.137 85 T CB -0.253 68.244 68.868 -0.618 0.000 0.879 85 T HN 0.288 8.528 8.240 -0.000 0.000 0.467 86 A N 1.833 124.540 122.820 -0.189 0.000 1.969 86 A HA 0.044 3.653 4.320 -1.184 0.000 0.218 86 A C 2.373 179.862 177.584 -0.158 0.000 1.169 86 A CA 1.639 53.593 52.037 -0.139 0.000 0.635 86 A CB -0.578 18.349 19.000 -0.121 0.000 0.810 86 A HN 0.567 8.717 8.150 -0.000 0.000 0.445 87 K N -1.892 118.368 120.400 -0.234 0.000 2.076 87 K HA -0.046 3.564 4.320 -1.184 0.000 0.204 87 K C 1.443 177.779 176.600 -0.440 0.000 1.051 87 K CA 1.312 57.359 56.287 -0.401 0.000 0.949 87 K CB -0.165 31.960 32.500 -0.624 0.000 0.726 87 K HN 0.579 8.829 8.250 -0.000 0.000 0.443 88 Y N -1.077 119.190 120.300 -0.055 0.000 2.507 88 Y HA 0.124 3.979 4.550 -1.159 0.000 0.263 88 Y C 0.275 176.187 175.900 0.020 0.000 1.093 88 Y CA -0.204 57.883 58.100 -0.020 0.000 1.285 88 Y CB 0.887 39.331 38.460 -0.026 0.000 1.115 88 Y HN 0.041 8.321 8.280 -0.000 0.000 0.533 89 D N -0.420 120.053 120.400 0.121 0.000 3.060 89 D HA 0.152 4.081 4.640 -1.184 0.000 0.326 89 D C -2.138 174.188 176.300 0.043 0.000 1.253 89 D CA -1.807 52.270 54.000 0.130 0.000 0.737 89 D CB 0.559 41.488 40.800 0.214 0.000 1.260 89 D HN -0.069 8.301 8.370 -0.000 0.000 0.542 90 P HA -0.114 4.306 4.420 -0.000 0.000 0.222 90 P C 1.244 178.541 177.300 -0.004 0.000 1.147 90 P CA 0.869 63.959 63.100 -0.016 0.000 0.790 90 P CB 0.302 31.986 31.700 -0.026 0.000 0.780 91 T N -0.945 113.617 114.554 0.013 0.000 2.821 91 T HA 0.054 3.694 4.350 -1.184 0.000 0.267 91 T C 1.655 176.346 174.700 -0.014 0.000 1.046 91 T CA 1.731 63.830 62.100 -0.002 0.000 1.139 91 T CB -0.927 67.942 68.868 0.001 0.000 0.871 91 T HN 0.335 8.575 8.240 -0.000 0.000 0.454 92 G N 1.226 110.030 108.800 0.007 0.000 2.159 92 G HA2 -0.300 2.950 3.960 -1.184 0.000 0.256 92 G HA3 -0.300 2.950 3.960 -1.184 0.000 0.256 92 G C 0.943 175.831 174.900 -0.021 0.000 0.977 92 G CA 0.449 45.556 45.100 0.012 0.000 0.652 92 G HN 0.438 8.728 8.290 -0.000 0.000 0.531 93 N N -0.312 118.310 118.700 -0.131 0.000 2.216 93 N HA -0.055 3.975 4.740 -1.184 0.000 0.183 93 N C 1.856 177.185 175.510 -0.302 0.000 1.017 93 N CA 1.601 54.477 53.050 -0.290 0.000 0.861 93 N CB -0.256 37.931 38.487 -0.501 0.000 0.986 93 N HN 0.751 9.131 8.380 -0.000 0.000 0.428 94 W N 1.706 123.022 121.300 0.027 0.000 2.453 94 W HA 0.103 4.074 4.660 -1.148 0.000 0.289 94 W C 2.621 179.196 176.519 0.092 0.000 1.215 94 W CA -0.084 57.260 57.345 -0.002 0.000 1.297 94 W CB -0.216 29.327 29.460 0.139 0.000 1.113 94 W HN 0.021 8.201 8.180 -0.000 0.000 0.551 95 R N 1.847 122.591 120.500 0.407 0.000 2.096 95 R HA -0.243 3.387 4.340 -1.184 0.000 0.240 95 R C 2.161 178.709 176.300 0.414 0.000 1.139 95 R CA 2.119 58.508 56.100 0.482 0.000 0.952 95 R CB -0.504 29.922 30.300 0.211 0.000 0.854 95 R HN 0.087 8.357 8.270 -0.000 0.000 0.436 96 K N 0.769 121.284 120.400 0.192 0.000 2.057 96 K HA -0.209 3.401 4.320 -1.184 0.000 0.207 96 K C 2.149 178.796 176.600 0.080 0.000 1.049 96 K CA 1.773 58.132 56.287 0.121 0.000 0.931 96 K CB -0.122 32.394 32.500 0.027 0.000 0.714 96 K HN 0.134 8.384 8.250 -0.000 0.000 0.440 97 K N -0.156 120.234 120.400 -0.016 0.000 2.063 97 K HA -0.197 3.413 4.320 -1.184 0.000 0.208 97 K C 1.931 178.486 176.600 -0.074 0.000 1.048 97 K CA 1.770 57.992 56.287 -0.108 0.000 0.928 97 K CB -0.203 32.173 32.500 -0.205 0.000 0.713 97 K HN 0.273 8.523 8.250 -0.000 0.000 0.442 98 Y N 0.694 121.167 120.300 0.289 0.000 2.263 98 Y HA -0.088 3.755 4.550 -1.179 0.000 0.292 98 Y C 2.237 178.251 175.900 0.190 0.000 1.130 98 Y CA 0.982 59.255 58.100 0.288 0.000 1.179 98 Y CB 0.086 38.771 38.460 0.375 0.000 0.998 98 Y HN 0.187 8.467 8.280 -0.000 0.000 0.532 99 E N 0.209 120.608 120.200 0.332 0.000 2.106 99 E HA -0.190 3.450 4.350 -1.184 0.000 0.192 99 E C 1.431 178.109 176.600 0.130 0.000 0.984 99 E CA 1.243 57.764 56.400 0.201 0.000 0.806 99 E CB -0.099 29.755 29.700 0.257 0.000 0.750 99 E HN 0.467 8.827 8.360 -0.000 0.000 0.458 100 D N 0.326 120.793 120.400 0.111 0.000 2.144 100 D HA -0.156 3.774 4.640 -1.184 0.000 0.199 100 D C 1.888 178.224 176.300 0.060 0.000 0.984 100 D CA 0.810 54.848 54.000 0.063 0.000 0.834 100 D CB -0.172 40.648 40.800 0.032 0.000 0.955 100 D HN 0.074 8.444 8.370 -0.000 0.000 0.465 101 R N 0.610 121.158 120.500 0.081 0.000 2.075 101 R HA -0.056 3.574 4.340 -1.184 0.000 0.232 101 R C 2.085 178.455 176.300 0.117 0.000 1.126 101 R CA 1.332 57.470 56.100 0.063 0.000 0.963 101 R CB -0.093 30.210 30.300 0.004 0.000 0.858 101 R HN 0.084 8.354 8.270 -0.000 0.000 0.435 102 A N 1.204 124.122 122.820 0.164 0.000 1.902 102 A HA -0.159 3.451 4.320 -1.184 0.000 0.217 102 A C 1.972 179.587 177.584 0.052 0.000 1.181 102 A CA 1.518 53.621 52.037 0.109 0.000 0.623 102 A CB -0.285 18.724 19.000 0.015 0.000 0.818 102 A HN 0.331 8.481 8.150 -0.000 0.000 0.443 103 K N -0.290 120.137 120.400 0.046 0.000 2.097 103 K HA -0.028 3.582 4.320 -1.184 0.000 0.206 103 K C 2.119 178.735 176.600 0.027 0.000 1.049 103 K CA 1.057 57.362 56.287 0.031 0.000 0.933 103 K CB -0.292 32.228 32.500 0.034 0.000 0.717 103 K HN 0.434 8.684 8.250 -0.000 0.000 0.442 104 A N 0.965 123.803 122.820 0.031 0.000 2.121 104 A HA -0.018 3.591 4.320 -1.184 0.000 0.218 104 A C 1.989 179.587 177.584 0.023 0.000 1.154 104 A CA 1.522 53.572 52.037 0.021 0.000 0.679 104 A CB -0.324 18.685 19.000 0.015 0.000 0.795 104 A HN 0.303 8.453 8.150 -0.000 0.000 0.458 105 A N -1.814 121.026 122.820 0.034 0.000 2.345 105 A HA 0.454 4.064 4.320 -1.184 0.000 0.225 105 A C 1.605 179.200 177.584 0.019 0.000 1.243 105 A CA 0.958 53.015 52.037 0.033 0.000 0.875 105 A CB -0.823 18.213 19.000 0.060 0.000 0.929 105 A HN 1.754 9.904 8.150 -0.000 0.000 0.502 106 G N -0.639 108.169 108.800 0.014 0.000 2.159 106 G HA2 -0.189 3.061 3.960 -1.184 0.000 0.256 106 G HA3 -0.189 3.061 3.960 -1.184 0.000 0.256 106 G C 0.002 174.901 174.900 -0.001 0.000 0.977 106 G CA 0.147 45.251 45.100 0.006 0.000 0.652 106 G HN 0.314 8.604 8.290 -0.000 0.000 0.531 107 I N 1.436 122.005 120.570 -0.003 0.000 2.416 107 I HA 0.296 3.756 4.170 -1.184 0.000 0.288 107 I C 1.004 177.115 176.117 -0.010 0.000 1.051 107 I CA -0.736 60.553 61.300 -0.018 0.000 1.375 107 I CB 1.166 39.144 38.000 -0.037 0.000 1.407 107 I HN -0.102 8.108 8.210 -0.000 0.000 0.516 108 V N 8.215 128.122 119.914 -0.011 0.000 2.461 108 V HA 0.322 3.732 4.120 -1.184 0.000 0.275 108 V C 0.406 176.500 176.094 0.000 0.000 1.047 108 V CA -0.406 61.893 62.300 -0.001 0.000 0.955 108 V CB 1.343 33.166 31.823 -0.001 0.000 0.988 108 V HN 0.402 8.592 8.190 -0.000 0.000 0.471 109 I N 6.795 127.375 120.570 0.015 0.000 2.382 109 I HA 0.398 3.858 4.170 -1.184 0.000 0.286 109 I C -2.065 174.077 176.117 0.041 0.000 1.002 109 I CA -1.669 59.649 61.300 0.030 0.000 1.135 109 I CB 1.784 39.814 38.000 0.050 0.000 1.288 109 I HN 0.495 8.705 8.210 -0.000 0.000 0.448 110 P HA 0.369 4.789 4.420 -0.000 0.000 0.274 110 P C -0.012 177.320 177.300 0.053 0.000 1.231 110 P CA -0.134 62.990 63.100 0.040 0.000 0.790 110 P CB 0.595 32.315 31.700 0.035 0.000 0.951 111 E N 0.000 120.226 120.200 0.043 0.000 2.725 111 E HA 0.000 3.640 4.350 -1.184 0.000 0.291 111 E CA 0.000 56.427 56.400 0.045 0.000 0.976 111 E CB 0.000 29.721 29.700 0.035 0.000 0.812 111 E HN 0.000 8.360 8.360 -0.000 0.000 0.440