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 2gut_1_A DATA FIRST_RESID 2 DATA SEQUENCE GAMGQETDWR STAFRQKLVS QIEDAMRKAG VAHSKSSKDM ESHVFLKAKT DATA SEQUENCE RDEYLSLVAR LIIHFRDIHN KKSQASV 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 2 G HA3 0.000 3.958 3.960 -0.003 0.000 0.000 2 G C 0.000 174.895 174.900 -0.009 0.000 0.000 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.000 3 A N -1.568 121.247 122.820 -0.009 0.000 1.480 3 A HA 0.701 5.014 4.320 -0.011 0.000 0.207 3 A C -0.258 177.324 177.584 -0.003 0.000 1.923 3 A CA 1.346 53.375 52.037 -0.014 0.000 1.531 3 A CB 0.734 19.713 19.000 -0.035 0.000 1.476 3 A HN 0.333 8.481 8.150 -0.004 0.000 0.317 4 M N -1.487 118.115 119.600 0.003 0.000 2.603 4 M HA 0.154 4.650 4.480 0.028 0.000 0.275 4 M C 0.015 176.334 176.300 0.033 0.000 1.226 4 M CA -0.098 55.218 55.300 0.026 0.000 0.870 4 M CB 1.943 34.569 32.600 0.044 0.000 1.716 4 M HN -0.432 7.856 8.290 -0.003 0.000 0.482 5 G N 0.435 109.260 108.800 0.043 0.000 2.662 5 G HA2 0.209 4.189 3.960 0.034 0.000 0.207 5 G HA3 0.209 4.190 3.960 0.036 0.000 0.207 5 G C -0.159 174.775 174.900 0.056 0.000 1.154 5 G CA -0.039 45.085 45.100 0.041 0.000 0.837 5 G HN 0.170 8.488 8.290 0.046 0.000 0.580 6 Q N -0.469 119.372 119.800 0.068 0.000 2.841 6 Q HA -0.111 4.268 4.340 0.065 0.000 0.198 6 Q C -0.202 175.867 176.000 0.115 0.000 1.135 6 Q CA 0.464 56.315 55.803 0.080 0.000 1.167 6 Q CB 0.218 29.004 28.738 0.080 0.000 1.288 6 Q HN -0.366 7.943 8.270 0.064 0.000 0.670 7 E N -2.194 118.080 120.200 0.123 0.000 3.042 7 E HA 0.137 4.636 4.350 0.249 0.000 0.144 7 E C -1.353 175.326 176.600 0.133 0.000 0.893 7 E CA 0.649 57.147 56.400 0.165 0.000 1.422 7 E CB 0.481 30.258 29.700 0.129 0.000 0.997 7 E HN 0.374 8.793 8.360 0.099 0.000 0.420 8 T N 0.122 114.746 114.554 0.117 0.000 3.355 8 T HA 0.237 4.634 4.350 0.078 0.000 0.276 8 T C -1.345 173.426 174.700 0.117 0.000 1.003 8 T CA 0.695 62.851 62.100 0.094 0.000 0.943 8 T CB 0.192 69.099 68.868 0.065 0.000 1.158 8 T HN -0.303 8.009 8.240 0.120 0.000 0.513 9 D N 2.894 123.379 120.400 0.141 0.000 3.118 9 D HA 0.137 4.841 4.640 0.106 0.000 0.286 9 D C -0.180 176.147 176.300 0.045 0.000 1.255 9 D CA -0.029 54.037 54.000 0.110 0.000 0.748 9 D CB 0.165 41.024 40.800 0.098 0.000 1.332 9 D HN -0.056 8.350 8.370 0.162 0.061 0.575 10 W N -0.592 120.487 121.300 -0.368 0.000 2.825 10 W HA -0.152 3.459 4.660 -1.748 0.000 0.243 10 W C -1.443 174.880 176.519 -0.327 0.000 1.293 10 W CA 0.185 56.987 57.345 -0.905 0.000 1.403 10 W CB -0.759 28.107 29.460 -0.990 0.000 1.134 10 W HN 0.024 8.428 8.180 0.373 0.000 0.666 11 R N -1.474 118.668 120.500 -0.596 0.000 2.313 11 R HA -0.103 3.903 4.340 -0.556 0.000 0.199 11 R C -0.271 175.873 176.300 -0.261 0.000 0.958 11 R CA 0.207 56.004 56.100 -0.505 0.000 1.047 11 R CB -0.585 29.471 30.300 -0.407 0.000 0.955 11 R HN -0.410 7.566 8.270 -0.370 0.072 0.481 12 S N -0.633 115.005 115.700 -0.103 0.000 2.580 12 S HA 0.016 4.457 4.470 -0.048 0.000 0.274 12 S C 1.411 176.018 174.600 0.012 0.000 1.329 12 S CA -0.767 57.430 58.200 -0.005 0.000 1.036 12 S CB 1.563 64.825 63.200 0.103 0.000 0.919 12 S HN -0.653 7.519 8.310 -0.082 0.089 0.515 13 T N 7.434 121.975 114.554 -0.021 0.000 2.684 13 T HA -0.359 3.948 4.350 -0.072 0.000 0.267 13 T C 1.525 176.248 174.700 0.038 0.000 1.036 13 T CA 4.509 66.594 62.100 -0.025 0.000 1.148 13 T CB -0.512 68.334 68.868 -0.036 0.000 0.863 13 T HN 0.400 8.622 8.240 -0.030 0.000 0.436 14 A N 0.961 123.817 122.820 0.059 0.000 1.948 14 A HA -0.271 4.070 4.320 0.036 0.000 0.220 14 A C 1.881 179.526 177.584 0.102 0.000 1.177 14 A CA 2.848 54.922 52.037 0.062 0.000 0.636 14 A CB -1.142 17.888 19.000 0.050 0.000 0.815 14 A HN -0.256 7.924 8.150 0.049 0.000 0.449 15 F N 0.030 120.004 119.950 0.040 0.000 2.014 15 F HA -0.437 4.155 4.527 0.108 0.000 0.295 15 F C 1.475 177.340 175.800 0.108 0.000 1.145 15 F CA 3.984 62.040 58.000 0.093 0.000 1.178 15 F CB 0.024 39.097 39.000 0.122 0.000 0.972 15 F HN -0.987 7.380 8.300 0.287 0.105 0.476 16 R N -0.966 119.768 120.500 0.390 0.000 2.117 16 R HA -0.533 4.023 4.340 0.359 0.000 0.243 16 R C 2.207 178.611 176.300 0.175 0.000 1.143 16 R CA 3.470 59.713 56.100 0.238 0.000 0.968 16 R CB -0.251 30.038 30.300 -0.018 0.000 0.863 16 R HN -0.496 7.966 8.270 0.319 0.000 0.444 17 Q N -0.803 119.059 119.800 0.104 0.000 1.975 17 Q HA -0.339 4.032 4.340 0.051 0.000 0.205 17 Q C 2.062 178.106 176.000 0.074 0.000 0.990 17 Q CA 3.373 59.215 55.803 0.064 0.000 0.845 17 Q CB -0.276 28.481 28.738 0.033 0.000 0.913 17 Q HN 0.442 8.651 8.270 0.096 0.119 0.420 18 K N -0.434 120.000 120.400 0.057 0.000 2.044 18 K HA -0.342 3.989 4.320 0.019 0.000 0.210 18 K C 2.725 179.366 176.600 0.069 0.000 1.049 18 K CA 3.522 59.827 56.287 0.029 0.000 0.927 18 K CB -0.305 32.174 32.500 -0.034 0.000 0.713 18 K HN -0.373 7.908 8.250 0.052 0.000 0.443 19 L N -1.468 119.842 121.223 0.145 0.000 2.042 19 L HA -0.321 4.113 4.340 0.157 0.000 0.210 19 L C 2.089 179.078 176.870 0.199 0.000 1.076 19 L CA 3.320 58.296 54.840 0.227 0.000 0.749 19 L CB -0.787 41.569 42.059 0.494 0.000 0.893 19 L HN -0.234 8.096 8.230 0.166 0.000 0.432 20 V N -0.426 119.604 119.914 0.193 0.000 2.332 20 V HA -0.503 3.724 4.120 0.178 0.000 0.248 20 V C 2.283 178.426 176.094 0.080 0.000 1.055 20 V CA 4.277 66.663 62.300 0.144 0.000 1.038 20 V CB -0.667 31.222 31.823 0.111 0.000 0.651 20 V HN 0.450 8.571 8.190 0.199 0.188 0.450 21 S N -1.084 114.651 115.700 0.059 0.000 2.368 21 S HA -0.416 4.064 4.470 0.016 0.000 0.224 21 S C 1.995 176.605 174.600 0.016 0.000 1.029 21 S CA 3.394 61.609 58.200 0.026 0.000 0.988 21 S CB -0.270 62.940 63.200 0.017 0.000 0.838 21 S HN -0.378 7.875 8.310 0.068 0.097 0.462 22 Q N 1.041 120.860 119.800 0.032 0.000 2.030 22 Q HA -0.332 4.012 4.340 0.007 0.000 0.204 22 Q C 2.690 178.695 176.000 0.009 0.000 0.986 22 Q CA 2.652 58.468 55.803 0.022 0.000 0.843 22 Q CB -0.530 28.231 28.738 0.038 0.000 0.904 22 Q HN -0.577 7.644 8.270 0.050 0.080 0.420 23 I N -0.632 119.957 120.570 0.031 0.000 2.286 23 I HA -0.509 3.670 4.170 0.015 0.000 0.248 23 I C 2.177 178.248 176.117 -0.077 0.000 1.115 23 I CA 4.784 66.090 61.300 0.009 0.000 1.392 23 I CB -0.362 37.679 38.000 0.069 0.000 1.065 23 I HN -0.111 8.137 8.210 0.062 0.000 0.418 24 E N 0.306 120.477 120.200 -0.048 0.000 2.152 24 E HA -0.295 3.990 4.350 -0.109 0.000 0.192 24 E C 2.381 178.918 176.600 -0.105 0.000 0.983 24 E CA 3.169 59.522 56.400 -0.078 0.000 0.818 24 E CB -0.190 29.489 29.700 -0.035 0.000 0.758 24 E HN -0.529 7.724 8.360 -0.007 0.103 0.467 25 D N 0.080 120.433 120.400 -0.077 0.000 2.103 25 D HA -0.166 4.428 4.640 -0.076 0.000 0.199 25 D C 1.891 178.124 176.300 -0.111 0.000 0.978 25 D CA 3.070 57.023 54.000 -0.077 0.000 0.829 25 D CB -0.003 40.770 40.800 -0.044 0.000 0.981 25 D HN -0.114 8.129 8.370 -0.051 0.097 0.464 26 A N -0.734 122.019 122.820 -0.113 0.000 1.902 26 A HA -0.254 4.021 4.320 -0.075 0.000 0.217 26 A C 2.289 179.712 177.584 -0.268 0.000 1.181 26 A CA 3.098 55.063 52.037 -0.120 0.000 0.623 26 A CB -0.595 18.384 19.000 -0.035 0.000 0.818 26 A HN 0.083 8.182 8.150 -0.086 0.000 0.443 27 M N -1.784 117.526 119.600 -0.483 0.000 2.086 27 M HA -0.488 3.304 4.480 -1.147 0.000 0.261 27 M C 1.861 177.955 176.300 -0.342 0.000 1.067 27 M CA 4.050 58.917 55.300 -0.723 0.000 1.116 27 M CB 0.012 32.172 32.600 -0.734 0.000 1.348 27 M HN -0.469 7.580 8.290 -0.403 0.000 0.407 28 R N -0.910 119.452 120.500 -0.230 0.000 2.097 28 R HA -0.414 3.849 4.340 -0.128 0.000 0.236 28 R C 2.978 179.181 176.300 -0.163 0.000 1.135 28 R CA 3.536 59.545 56.100 -0.152 0.000 0.934 28 R CB -0.327 29.905 30.300 -0.113 0.000 0.846 28 R HN -0.449 7.686 8.270 -0.224 0.000 0.431 29 K N -1.899 118.385 120.400 -0.193 0.000 2.288 29 K HA -0.209 3.950 4.320 -0.268 0.000 0.201 29 K C 1.766 178.078 176.600 -0.479 0.000 1.048 29 K CA 2.182 58.295 56.287 -0.291 0.000 0.956 29 K CB -0.011 32.348 32.500 -0.234 0.000 0.746 29 K HN -0.455 7.691 8.250 -0.173 0.000 0.461 30 A N -3.397 119.272 122.820 -0.252 0.000 2.014 30 A HA -0.123 4.178 4.320 -0.031 0.000 0.218 30 A C 0.086 177.696 177.584 0.045 0.000 1.163 30 A CA 0.852 52.855 52.037 -0.056 0.000 0.652 30 A CB 0.433 19.505 19.000 0.119 0.000 0.808 30 A HN -0.345 7.526 8.150 -0.219 0.148 0.449 31 G N -0.537 108.246 108.800 -0.028 0.000 2.438 31 G HA2 -0.275 3.691 3.960 0.009 0.000 0.272 31 G HA3 -0.275 3.744 3.960 0.098 0.000 0.272 31 G C -0.592 174.373 174.900 0.108 0.000 0.991 31 G CA 0.576 45.706 45.100 0.049 0.000 1.348 31 G HN -0.367 7.714 8.290 -0.109 0.144 0.483 32 V N 1.311 121.279 119.914 0.089 0.000 3.167 32 V HA 0.317 4.531 4.120 0.157 0.000 0.310 32 V C -1.980 174.179 176.094 0.108 0.000 1.207 32 V CA -2.173 60.217 62.300 0.151 0.000 1.059 32 V CB 1.487 33.489 31.823 0.298 0.000 1.079 32 V HN -0.392 7.815 8.190 0.027 0.000 0.446 33 A N 1.360 124.266 122.820 0.144 0.000 2.549 33 A HA 0.318 4.693 4.320 0.091 0.000 0.306 33 A C -1.773 175.904 177.584 0.155 0.000 1.053 33 A CA 0.523 52.623 52.037 0.105 0.000 0.892 33 A CB 0.894 19.920 19.000 0.044 0.000 1.329 33 A HN 0.120 8.384 8.150 0.191 0.000 0.388 34 H N 1.648 120.748 119.070 0.049 0.000 1.817 34 H HA -0.074 4.499 4.556 0.029 0.000 0.117 34 H C 0.044 175.392 175.328 0.034 0.000 1.229 34 H CA 0.222 56.293 56.048 0.038 0.000 0.709 34 H CB 0.749 30.536 29.762 0.041 0.000 0.394 34 H HN 0.250 8.617 8.280 0.144 0.000 0.215 35 S N 1.105 116.938 115.700 0.222 0.000 2.641 35 S HA 0.037 4.587 4.470 0.133 0.000 0.251 35 S C 0.148 174.798 174.600 0.084 0.000 1.332 35 S CA 0.045 58.327 58.200 0.135 0.000 0.968 35 S CB 1.136 64.410 63.200 0.123 0.000 0.987 35 S HN 0.008 8.466 8.310 0.246 0.000 0.587 36 K N -0.175 120.261 120.400 0.059 0.000 1.967 36 K HA -0.132 4.206 4.320 0.029 0.000 0.212 36 K C 0.262 176.884 176.600 0.037 0.000 1.044 36 K CA 1.694 58.004 56.287 0.038 0.000 0.942 36 K CB 0.426 32.943 32.500 0.027 0.000 0.726 36 K HN 0.191 8.476 8.250 0.058 0.000 0.440 37 S N -6.726 109.002 115.700 0.045 0.000 2.611 37 S HA -0.008 4.480 4.470 0.031 0.000 0.270 37 S C -0.273 174.356 174.600 0.048 0.000 1.131 37 S CA -1.106 57.116 58.200 0.036 0.000 0.826 37 S CB 0.798 64.011 63.200 0.022 0.000 1.095 37 S HN -0.560 7.783 8.310 0.054 0.000 0.461 38 S N 3.728 119.446 115.700 0.031 0.000 2.359 38 S HA -0.380 4.123 4.470 0.055 0.000 0.222 38 S C 1.590 176.232 174.600 0.070 0.000 1.038 38 S CA 3.843 62.067 58.200 0.041 0.000 1.051 38 S CB 0.020 63.223 63.200 0.006 0.000 0.944 38 S HN 0.580 8.897 8.310 0.011 0.000 0.433 39 K N 0.397 120.828 120.400 0.052 0.000 2.089 39 K HA -0.329 4.209 4.320 0.064 -0.179 0.210 39 K C 2.417 179.062 176.600 0.074 0.000 1.048 39 K CA 3.753 60.074 56.287 0.056 0.000 0.926 39 K CB -0.335 32.183 32.500 0.030 0.000 0.714 39 K HN -0.381 7.889 8.250 0.034 0.000 0.448 40 D N -1.409 119.033 120.400 0.070 0.000 2.149 40 D HA -0.192 4.493 4.640 0.075 0.000 0.201 40 D C 2.512 178.892 176.300 0.132 0.000 0.972 40 D CA 3.251 57.300 54.000 0.081 0.000 0.835 40 D CB -0.059 40.773 40.800 0.054 0.000 0.966 40 D HN -0.782 7.527 8.370 0.057 0.095 0.476 41 M N 0.797 120.481 119.600 0.140 0.000 2.099 41 M HA -0.395 4.210 4.480 0.207 0.000 0.262 41 M C 2.144 178.590 176.300 0.243 0.000 1.067 41 M CA 4.264 59.679 55.300 0.191 0.000 1.124 41 M CB 0.261 32.966 32.600 0.175 0.000 1.353 41 M HN 0.294 8.453 8.290 0.113 0.199 0.410 42 E N -0.985 119.352 120.200 0.228 0.000 2.072 42 E HA -0.386 4.185 4.350 0.368 0.000 0.191 42 E C 2.367 179.170 176.600 0.338 0.000 0.985 42 E CA 3.842 60.432 56.400 0.315 0.000 0.801 42 E CB -0.412 29.458 29.700 0.283 0.000 0.750 42 E HN 0.431 8.899 8.360 0.180 0.000 0.452 43 S N -0.141 115.694 115.700 0.224 0.000 2.370 43 S HA -0.445 4.097 4.470 0.121 0.000 0.226 43 S C 1.811 176.571 174.600 0.266 0.000 1.033 43 S CA 3.434 61.740 58.200 0.177 0.000 1.011 43 S CB -0.128 63.131 63.200 0.099 0.000 0.852 43 S HN -0.364 8.054 8.310 0.181 0.000 0.457 44 H N 3.625 122.796 119.070 0.168 0.000 2.321 44 H HA -0.248 4.391 4.556 0.139 0.000 0.300 44 H C 2.226 177.686 175.328 0.220 0.000 1.087 44 H CA 3.269 59.413 56.048 0.161 0.000 1.319 44 H CB 0.626 30.461 29.762 0.122 0.000 1.379 44 H HN -0.607 7.868 8.280 0.334 0.006 0.501 45 V N -1.107 118.924 119.914 0.194 0.000 2.332 45 V HA -0.517 3.591 4.120 -0.019 0.000 0.248 45 V C 2.000 178.305 176.094 0.352 0.000 1.055 45 V CA 3.500 65.915 62.300 0.192 0.000 1.038 45 V CB -1.158 30.845 31.823 0.300 0.000 0.651 45 V HN -0.390 7.983 8.190 0.305 0.000 0.450 46 F N 1.219 121.356 119.950 0.311 0.000 2.031 46 F HA -0.403 4.368 4.527 0.407 0.000 0.295 46 F C 2.449 178.349 175.800 0.167 0.000 1.133 46 F CA 4.277 62.405 58.000 0.214 0.000 1.188 46 F CB 0.084 39.037 39.000 -0.078 0.000 0.974 46 F HN -0.428 8.202 8.300 0.558 0.005 0.473 47 L N -3.451 118.015 121.223 0.406 0.000 2.261 47 L HA -0.359 4.165 4.340 0.306 0.000 0.216 47 L C 1.270 178.223 176.870 0.139 0.000 1.114 47 L CA 2.373 57.368 54.840 0.258 0.000 0.777 47 L CB -0.282 41.893 42.059 0.195 0.000 0.910 47 L HN -0.417 8.048 8.230 0.393 0.000 0.440 48 K N -3.199 117.232 120.400 0.052 0.000 2.305 48 K HA -0.136 4.169 4.320 -0.024 0.000 0.199 48 K C -0.147 176.452 176.600 -0.001 0.000 1.047 48 K CA 0.324 56.582 56.287 -0.048 0.000 0.976 48 K CB 0.865 33.202 32.500 -0.272 0.000 0.765 48 K HN -0.158 7.987 8.250 0.071 0.147 0.474 49 A N -1.433 121.416 122.820 0.049 0.000 2.304 49 A HA 0.104 4.613 4.320 -0.045 -0.216 0.271 49 A C -0.704 176.873 177.584 -0.011 0.000 1.091 49 A CA -0.166 51.866 52.037 -0.009 0.000 0.812 49 A CB 1.208 20.193 19.000 -0.024 0.000 1.056 49 A HN -0.514 7.537 8.150 0.112 0.166 0.489 50 K N -1.839 118.499 120.400 -0.103 0.000 2.370 50 K HA 0.059 4.388 4.320 0.016 0.000 0.194 50 K C -0.716 175.785 176.600 -0.164 0.000 1.070 50 K CA 0.697 56.942 56.287 -0.069 0.000 0.998 50 K CB 0.712 33.172 32.500 -0.066 0.000 0.911 50 K HN 0.300 8.663 8.250 -0.154 -0.205 0.533 51 T N -7.296 106.982 114.554 -0.460 0.000 2.787 51 T HA 0.368 4.299 4.350 -0.698 0.000 0.297 51 T C -0.631 173.141 174.700 -1.546 0.000 1.221 51 T CA -2.456 59.168 62.100 -0.793 0.000 1.006 51 T CB 2.492 71.092 68.868 -0.447 0.000 1.328 51 T HN -0.901 7.069 8.240 -0.451 0.000 0.509 52 R N -1.285 118.123 120.500 -1.821 0.000 2.159 52 R HA -0.364 2.719 4.340 -2.094 0.000 0.237 52 R C 1.117 177.040 176.300 -0.628 0.000 1.131 52 R CA 3.206 58.420 56.100 -1.476 0.000 0.982 52 R CB -0.407 29.401 30.300 -0.821 0.000 0.868 52 R HN 0.620 8.016 8.270 -1.456 0.000 0.453 53 D N -0.432 119.676 120.400 -0.486 0.000 2.091 53 D HA -0.186 4.351 4.640 -0.172 0.000 0.199 53 D C 1.368 177.531 176.300 -0.229 0.000 0.980 53 D CA 3.008 56.854 54.000 -0.257 0.000 0.831 53 D CB -0.018 40.662 40.800 -0.199 0.000 0.987 53 D HN -0.624 7.374 8.370 -0.554 0.039 0.460 54 E N 0.418 120.448 120.200 -0.283 0.000 2.070 54 E HA -0.436 3.826 4.350 -0.147 0.000 0.197 54 E C 1.865 178.378 176.600 -0.144 0.000 1.004 54 E CA 3.190 59.471 56.400 -0.198 0.000 0.805 54 E CB 0.037 29.616 29.700 -0.203 0.000 0.744 54 E HN -0.865 7.278 8.360 -0.362 0.000 0.451 55 Y N -0.081 120.022 120.300 -0.328 0.000 2.089 55 Y HA -0.360 4.146 4.550 -0.073 0.000 0.282 55 Y C 1.722 177.599 175.900 -0.038 0.000 1.139 55 Y CA 3.567 61.579 58.100 -0.148 0.000 1.123 55 Y CB 0.070 38.467 38.460 -0.106 0.000 0.980 55 Y HN -0.486 7.586 8.280 -0.346 0.000 0.493 56 L N -2.487 118.704 121.223 -0.052 0.000 2.129 56 L HA -0.574 3.696 4.340 -0.116 0.000 0.212 56 L C 2.457 179.254 176.870 -0.122 0.000 1.087 56 L CA 3.205 58.009 54.840 -0.060 0.000 0.757 56 L CB -0.502 41.610 42.059 0.089 0.000 0.896 56 L HN -0.348 7.927 8.230 0.074 0.000 0.434 57 S N -0.358 115.271 115.700 -0.119 0.000 2.335 57 S HA -0.326 4.103 4.470 -0.069 0.000 0.217 57 S C 1.896 176.436 174.600 -0.100 0.000 1.032 57 S CA 3.452 61.596 58.200 -0.093 0.000 0.985 57 S CB 0.025 63.175 63.200 -0.084 0.000 0.896 57 S HN -0.012 8.099 8.310 -0.123 0.125 0.445 58 L N 1.198 122.348 121.223 -0.121 0.000 2.079 58 L HA -0.375 3.929 4.340 -0.060 0.000 0.210 58 L C 2.364 179.166 176.870 -0.114 0.000 1.081 58 L CA 2.972 57.754 54.840 -0.097 0.000 0.752 58 L CB -0.159 41.851 42.059 -0.081 0.000 0.896 58 L HN 0.055 8.207 8.230 -0.130 0.000 0.433 59 V N -0.526 119.245 119.914 -0.239 0.000 2.237 59 V HA -0.534 3.498 4.120 -0.147 0.000 0.245 59 V C 1.398 177.447 176.094 -0.074 0.000 1.046 59 V CA 4.392 66.558 62.300 -0.223 0.000 1.007 59 V CB -0.992 30.548 31.823 -0.470 0.000 0.638 59 V HN 0.452 8.422 8.190 -0.344 0.014 0.445 60 A N -1.027 121.749 122.820 -0.073 0.000 1.869 60 A HA -0.441 3.880 4.320 0.002 0.000 0.218 60 A C 2.117 179.708 177.584 0.011 0.000 1.203 60 A CA 3.339 55.366 52.037 -0.017 0.000 0.638 60 A CB -0.943 18.044 19.000 -0.022 0.000 0.831 60 A HN -0.471 7.610 8.150 -0.115 0.000 0.450 61 R N -1.804 118.695 120.500 -0.002 0.000 2.103 61 R HA -0.355 3.989 4.340 0.008 0.000 0.242 61 R C 2.240 178.580 176.300 0.065 0.000 1.142 61 R CA 3.382 59.494 56.100 0.020 0.000 0.960 61 R CB -0.103 30.205 30.300 0.014 0.000 0.858 61 R HN -0.528 7.727 8.270 -0.025 0.000 0.439 62 L N 0.069 121.329 121.223 0.061 0.000 1.989 62 L HA -0.339 3.999 4.340 -0.003 0.000 0.211 62 L C 1.902 178.909 176.870 0.230 0.000 1.071 62 L CA 3.420 58.314 54.840 0.090 0.000 0.749 62 L CB -0.018 42.121 42.059 0.133 0.000 0.890 62 L HN -0.516 7.652 8.230 0.030 0.080 0.431 63 I N -1.034 119.681 120.570 0.241 0.000 2.163 63 I HA -0.631 3.807 4.170 0.446 0.000 0.243 63 I C 2.185 178.442 176.117 0.233 0.000 1.085 63 I CA 4.721 66.189 61.300 0.280 0.000 1.347 63 I CB -0.005 38.078 38.000 0.138 0.000 1.044 63 I HN -0.209 8.091 8.210 0.151 0.000 0.408 64 I N -0.700 119.947 120.570 0.129 0.000 2.163 64 I HA -0.711 3.506 4.170 0.078 0.000 0.243 64 I C 1.728 177.896 176.117 0.085 0.000 1.085 64 I CA 4.969 66.315 61.300 0.077 0.000 1.347 64 I CB -0.382 37.625 38.000 0.012 0.000 1.044 64 I HN 0.270 8.540 8.210 0.100 0.000 0.408 65 H N 0.274 119.335 119.070 -0.015 0.000 2.387 65 H HA -0.410 4.109 4.556 -0.061 0.000 0.299 65 H C 2.309 177.586 175.328 -0.084 0.000 1.099 65 H CA 4.052 60.043 56.048 -0.096 0.000 1.315 65 H CB 0.188 29.824 29.762 -0.211 0.000 1.380 65 H HN -0.049 8.309 8.280 0.131 0.000 0.513 66 F N -1.272 118.779 119.950 0.167 0.000 2.113 66 F HA -0.299 4.295 4.527 0.113 0.000 0.297 66 F C 1.678 177.544 175.800 0.109 0.000 1.103 66 F CA 4.318 62.384 58.000 0.111 0.000 1.248 66 F CB -0.443 38.596 39.000 0.067 0.000 0.999 66 F HN -0.360 7.964 8.300 0.238 0.118 0.475 67 R N -1.813 118.856 120.500 0.281 0.000 2.120 67 R HA -0.406 4.059 4.340 0.208 0.000 0.234 67 R C 2.316 178.718 176.300 0.170 0.000 1.123 67 R CA 3.795 60.013 56.100 0.196 0.000 0.975 67 R CB -0.450 29.928 30.300 0.130 0.000 0.866 67 R HN -0.335 8.101 8.270 0.277 0.000 0.446 68 D N -0.737 119.739 120.400 0.126 0.000 2.103 68 D HA -0.195 4.478 4.640 0.056 0.000 0.199 68 D C 2.010 178.370 176.300 0.101 0.000 0.978 68 D CA 3.272 57.317 54.000 0.075 0.000 0.829 68 D CB -0.049 40.754 40.800 0.005 0.000 0.981 68 D HN -0.492 7.848 8.370 0.126 0.106 0.464 69 I N -1.504 119.153 120.570 0.145 0.000 2.151 69 I HA -0.568 3.663 4.170 0.101 0.000 0.243 69 I C 1.734 177.939 176.117 0.147 0.000 1.080 69 I CA 3.996 65.380 61.300 0.139 0.000 1.339 69 I CB 0.158 38.249 38.000 0.153 0.000 1.039 69 I HN -0.413 7.897 8.210 0.167 0.000 0.409 70 H N -2.618 116.514 119.070 0.103 0.000 2.470 70 H HA -0.215 4.385 4.556 0.074 0.000 0.289 70 H C 0.597 175.958 175.328 0.056 0.000 1.033 70 H CA 2.370 58.467 56.048 0.081 0.000 1.331 70 H CB 0.574 30.390 29.762 0.089 0.000 1.414 70 H HN -0.540 7.924 8.280 0.311 0.003 0.545 71 N N -1.624 117.104 118.700 0.045 0.000 2.223 71 N HA -0.189 4.530 4.740 -0.034 0.000 0.185 71 N C 0.005 175.475 175.510 -0.066 0.000 1.016 71 N CA 0.805 53.846 53.050 -0.014 0.000 0.863 71 N CB 0.874 39.385 38.487 0.040 0.000 0.983 71 N HN -0.400 7.920 8.380 0.139 0.143 0.429 72 K N -2.678 117.697 120.400 -0.043 0.000 0.841 72 K HA -0.390 3.918 4.320 -0.020 0.000 0.809 72 K C -1.356 175.229 176.600 -0.024 0.000 2.059 72 K CA 1.361 57.624 56.287 -0.039 0.000 1.442 72 K CB -0.240 32.217 32.500 -0.072 0.000 2.678 72 K HN -0.347 7.877 8.250 -0.009 0.020 0.259 73 K N -2.103 118.285 120.400 -0.020 0.000 3.160 73 K HA -0.284 4.029 4.320 -0.013 0.000 0.280 73 K C -1.448 175.146 176.600 -0.011 0.000 1.154 73 K CA 1.073 57.352 56.287 -0.015 0.000 0.822 73 K CB -0.779 31.711 32.500 -0.017 0.000 1.239 73 K HN 0.227 8.465 8.250 -0.020 0.000 0.489 74 S N -4.093 111.602 115.700 -0.008 0.000 2.819 74 S HA 0.211 4.675 4.470 -0.011 0.000 0.299 74 S C 0.086 174.684 174.600 -0.003 0.000 1.192 74 S CA -0.819 57.376 58.200 -0.008 0.000 0.847 74 S CB 1.055 64.248 63.200 -0.011 0.000 1.224 74 S HN -0.591 7.683 8.310 -0.006 0.032 0.537 75 Q N 2.403 122.199 119.800 -0.006 0.000 1.922 75 Q HA -0.017 4.325 4.340 0.003 0.000 0.201 75 Q C 0.533 176.547 176.000 0.022 0.000 0.979 75 Q CA 1.104 56.909 55.803 0.003 0.000 0.841 75 Q CB 0.429 29.164 28.738 -0.006 0.000 0.903 75 Q HN 0.300 8.560 8.270 -0.016 0.000 0.431 76 A N 0.743 123.584 122.820 0.036 0.000 1.641 76 A HA -0.210 4.206 4.320 0.159 0.000 0.211 76 A C -1.511 176.136 177.584 0.105 0.000 1.300 76 A CA 0.775 52.873 52.037 0.100 0.000 0.653 76 A CB -1.124 17.922 19.000 0.076 0.000 1.164 76 A HN 0.224 8.376 8.150 0.004 0.000 0.206 77 S N 3.005 118.820 115.700 0.193 0.000 2.774 77 S HA 0.349 4.830 4.470 0.019 0.000 0.297 77 S C -0.840 173.719 174.600 -0.069 0.000 1.143 77 S CA -0.690 57.550 58.200 0.066 0.000 1.090 77 S CB 1.135 64.373 63.200 0.063 0.000 1.019 77 S HN -0.116 8.466 8.310 0.452 0.000 0.482 78 V N 0.000 119.820 119.914 -0.157 0.000 0.000 78 V HA 0.000 3.835 4.120 -0.475 0.000 0.000 78 V CA 0.000 62.133 62.300 -0.278 0.000 0.000 78 V CB 0.000 31.679 31.823 -0.240 0.000 0.000 78 V HN 0.000 8.133 8.190 -0.096 0.000 0.000