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 1ryk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKDEAGGNW KQFKGKVKEQ WGKLTDDDMT IIEGKRDQLV GKIQERYGYQ DATA SEQUENCE KDQAEKEVVD WETRNEYRW 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 4.496 4.480 0.026 0.000 0.000 1 M C 0.000 176.319 176.300 0.031 0.000 0.000 1 M CA 0.000 55.316 55.300 0.027 0.000 0.000 1 M CB 0.000 32.667 32.600 0.112 0.000 0.000 2 N N 1.901 120.619 118.700 0.030 0.000 2.415 2 N HA 0.057 4.805 4.740 0.012 0.000 0.248 2 N C -1.034 174.498 175.510 0.037 0.000 1.271 2 N CA -0.203 52.861 53.050 0.023 0.000 0.913 2 N CB 0.867 39.363 38.487 0.016 0.000 1.129 2 N HN -0.074 8.324 8.380 0.030 0.000 0.444 3 K N 1.276 121.690 120.400 0.022 0.000 2.436 3 K HA -0.231 4.266 4.320 0.030 -0.159 0.282 3 K C -0.175 176.422 176.600 -0.005 0.000 1.044 3 K CA 0.268 56.562 56.287 0.011 0.000 1.028 3 K CB -0.043 32.454 32.500 -0.006 0.000 0.919 3 K HN 0.075 8.332 8.250 0.012 0.000 0.474 4 D N 7.214 127.595 120.400 -0.032 0.000 2.363 4 D HA -0.026 4.626 4.640 0.020 0.000 0.240 4 D C -0.477 175.838 176.300 0.025 0.000 1.236 4 D CA 0.661 54.657 54.000 -0.006 0.000 0.927 4 D CB 1.498 42.266 40.800 -0.053 0.000 1.150 4 D HN 0.634 8.848 8.370 -0.072 0.112 0.458 5 E N 2.093 122.335 120.200 0.070 0.000 2.383 5 E HA -0.107 4.262 4.350 0.032 0.000 0.264 5 E C -0.547 176.114 176.600 0.102 0.000 1.050 5 E CA 0.324 56.766 56.400 0.069 0.000 0.896 5 E CB 0.786 30.534 29.700 0.081 0.000 0.982 5 E HN 0.272 8.686 8.360 0.090 0.000 0.424 6 A N 4.432 127.280 122.820 0.047 0.000 2.734 6 A HA 0.116 4.510 4.320 0.124 0.000 0.279 6 A C -1.327 176.371 177.584 0.191 0.000 1.386 6 A CA -0.266 51.796 52.037 0.042 0.000 0.987 6 A CB -0.328 18.532 19.000 -0.234 0.000 1.041 6 A HN 0.411 8.568 8.150 0.011 0.000 0.569 7 G N -2.759 106.163 108.800 0.204 0.000 2.626 7 G HA2 0.218 4.318 3.960 0.233 0.000 0.304 7 G HA3 0.218 4.262 3.960 0.139 0.000 0.304 7 G C -0.386 174.625 174.900 0.185 0.000 1.385 7 G CA -0.671 44.546 45.100 0.195 0.000 0.957 7 G HN -0.721 7.574 8.290 0.182 0.105 0.504 8 G N 6.021 114.925 108.800 0.174 0.000 4.526 8 G HA2 -0.454 3.549 3.960 0.071 0.000 0.217 8 G HA3 -0.454 3.559 3.960 0.088 0.000 0.217 8 G C 0.724 175.688 174.900 0.106 0.000 1.428 8 G CA 1.034 46.199 45.100 0.107 0.000 0.928 8 G HN 0.410 8.816 8.290 0.195 0.000 0.639 9 N N 2.562 121.355 118.700 0.155 0.000 2.381 9 N HA -0.256 4.475 4.740 -0.015 0.000 0.182 9 N C 1.110 176.813 175.510 0.322 0.000 1.025 9 N CA 2.275 55.411 53.050 0.144 0.000 0.888 9 N CB -0.169 38.434 38.487 0.193 0.000 0.965 9 N HN -0.191 8.244 8.380 0.176 0.050 0.438 10 W N 1.117 122.523 121.300 0.177 0.000 2.388 10 W HA -0.322 4.556 4.660 0.364 0.000 0.294 10 W C 0.457 177.062 176.519 0.142 0.000 1.212 10 W CA 1.706 59.183 57.345 0.220 0.000 1.271 10 W CB -0.002 29.554 29.460 0.160 0.000 1.126 10 W HN -0.194 8.229 8.180 0.468 0.037 0.535 11 K N -1.306 119.035 120.400 -0.097 0.000 2.209 11 K HA -0.480 3.575 4.320 -0.442 0.000 0.204 11 K C 1.848 178.282 176.600 -0.276 0.000 1.048 11 K CA 3.451 59.579 56.287 -0.265 0.000 0.940 11 K CB -0.652 31.775 32.500 -0.121 0.000 0.729 11 K HN -0.594 7.589 8.250 0.085 0.118 0.451 12 Q N -0.624 119.032 119.800 -0.240 0.000 2.016 12 Q HA -0.236 3.929 4.340 -0.291 0.000 0.200 12 Q C 2.406 178.158 176.000 -0.413 0.000 0.978 12 Q CA 3.138 58.720 55.803 -0.369 0.000 0.833 12 Q CB -0.321 28.095 28.738 -0.538 0.000 0.895 12 Q HN -0.675 7.371 8.270 -0.148 0.135 0.427 13 F N -1.303 118.644 119.950 -0.004 0.000 2.293 13 F HA -0.134 4.562 4.527 0.281 0.000 0.297 13 F C 2.179 177.880 175.800 -0.165 0.000 1.089 13 F CA 3.074 61.158 58.000 0.140 0.000 1.377 13 F CB -0.214 39.078 39.000 0.487 0.000 1.051 13 F HN -0.561 7.684 8.300 -0.091 0.000 0.511 14 K N 1.247 121.285 120.400 -0.602 0.000 2.032 14 K HA -0.343 3.571 4.320 -0.676 0.000 0.209 14 K C 2.613 179.054 176.600 -0.265 0.000 1.048 14 K CA 3.532 59.394 56.287 -0.710 0.000 0.927 14 K CB -0.274 31.624 32.500 -1.003 0.000 0.712 14 K HN 0.505 8.175 8.250 -0.787 0.108 0.441 15 G N -2.350 106.323 108.800 -0.211 0.000 2.394 15 G HA2 -0.229 3.677 3.960 -0.091 0.000 0.215 15 G HA3 -0.229 3.663 3.960 -0.114 0.000 0.215 15 G C 1.248 176.148 174.900 -0.001 0.000 1.165 15 G CA 1.481 46.520 45.100 -0.102 0.000 0.784 15 G HN -0.425 7.700 8.290 -0.278 -0.003 0.535 16 K N 2.762 123.201 120.400 0.065 0.000 2.009 16 K HA -0.235 4.348 4.320 0.179 -0.156 0.210 16 K C 2.637 179.433 176.600 0.327 0.000 1.049 16 K CA 2.231 58.676 56.287 0.262 0.000 0.929 16 K CB -0.321 32.458 32.500 0.464 0.000 0.714 16 K HN 0.027 8.087 8.250 -0.003 0.189 0.440 17 V N -1.121 118.936 119.914 0.237 0.000 2.407 17 V HA -0.509 3.496 4.120 -0.192 0.000 0.248 17 V C 1.856 178.025 176.094 0.125 0.000 1.055 17 V CA 4.541 66.852 62.300 0.019 0.000 1.049 17 V CB -0.224 31.543 31.823 -0.095 0.000 0.662 17 V HN 0.318 8.574 8.190 0.295 0.111 0.455 18 K N -2.653 117.793 120.400 0.077 0.000 2.439 18 K HA -0.247 4.200 4.320 0.103 -0.065 0.197 18 K C 2.139 178.783 176.600 0.074 0.000 1.041 18 K CA 2.689 59.018 56.287 0.069 0.000 0.970 18 K CB -0.446 32.059 32.500 0.009 0.000 0.773 18 K HN -0.534 7.670 8.250 0.043 0.072 0.479 19 E N -1.043 119.203 120.200 0.076 0.000 2.075 19 E HA -0.220 4.157 4.350 0.045 0.000 0.190 19 E C 1.702 178.328 176.600 0.042 0.000 0.969 19 E CA 2.105 58.540 56.400 0.059 0.000 0.815 19 E CB 0.146 29.883 29.700 0.061 0.000 0.776 19 E HN -0.516 7.732 8.360 0.092 0.168 0.457 20 Q N -0.471 119.344 119.800 0.025 0.000 2.049 20 Q HA -0.180 4.091 4.340 -0.115 0.000 0.198 20 Q C 1.281 177.125 176.000 -0.260 0.000 0.971 20 Q CA 2.236 57.946 55.803 -0.155 0.000 0.833 20 Q CB 0.073 28.665 28.738 -0.243 0.000 0.896 20 Q HN -0.348 7.972 8.270 0.083 0.000 0.434 21 W N -2.319 118.985 121.300 0.006 0.000 2.816 21 W HA 0.069 4.835 4.660 0.177 0.000 0.302 21 W C 1.588 178.204 176.519 0.163 0.000 1.063 21 W CA 1.604 59.031 57.345 0.136 0.000 1.644 21 W CB 1.190 30.742 29.460 0.153 0.000 1.201 21 W HN 0.075 8.263 8.180 0.194 0.109 0.506 22 G N -4.258 104.735 108.800 0.322 0.000 2.284 22 G HA2 -0.416 3.680 3.960 0.103 0.000 0.230 22 G HA3 -0.416 3.601 3.960 0.139 0.026 0.230 22 G C 0.328 175.268 174.900 0.066 0.000 1.021 22 G CA 0.257 45.448 45.100 0.151 0.000 0.619 22 G HN -0.354 8.148 8.290 0.353 0.000 0.510 23 K N 0.287 120.701 120.400 0.023 0.000 2.211 23 K HA -0.135 4.078 4.320 -0.178 0.000 0.203 23 K C -0.172 176.321 176.600 -0.178 0.000 1.050 23 K CA 0.807 56.951 56.287 -0.239 0.000 0.945 23 K CB 0.442 32.413 32.500 -0.881 0.000 0.732 23 K HN -0.524 7.759 8.250 0.204 0.089 0.451 24 L N -2.592 118.579 121.223 -0.087 0.000 2.416 24 L HA -0.168 4.202 4.340 -0.104 -0.092 0.272 24 L C 0.314 177.162 176.870 -0.037 0.000 1.161 24 L CA 0.109 54.906 54.840 -0.070 0.000 0.845 24 L CB 0.086 42.112 42.059 -0.056 0.000 1.119 24 L HN -0.415 7.783 8.230 0.001 0.033 0.464 25 T N -0.420 114.114 114.554 -0.034 0.000 2.897 25 T HA 0.234 4.571 4.350 -0.021 0.000 0.278 25 T C 0.500 175.205 174.700 0.009 0.000 0.981 25 T CA -2.223 59.867 62.100 -0.018 0.000 0.973 25 T CB 2.295 71.150 68.868 -0.021 0.000 1.092 25 T HN 0.728 9.409 8.240 -0.043 -0.467 0.543 26 D N -0.151 120.256 120.400 0.012 0.000 2.182 26 D HA -0.294 4.365 4.640 0.032 0.000 0.201 26 D C 1.734 178.088 176.300 0.090 0.000 0.986 26 D CA 4.364 58.388 54.000 0.040 0.000 0.847 26 D CB -0.464 40.350 40.800 0.023 0.000 0.942 26 D HN 0.444 8.814 8.370 0.000 0.000 0.467 27 D N -1.012 119.423 120.400 0.057 0.000 2.123 27 D HA -0.185 4.501 4.640 0.077 0.000 0.200 27 D C 1.429 177.767 176.300 0.063 0.000 0.976 27 D CA 2.899 56.934 54.000 0.059 0.000 0.831 27 D CB 0.366 41.182 40.800 0.028 0.000 0.974 27 D HN -0.516 7.854 8.370 0.032 0.020 0.469 28 D N -0.402 120.023 120.400 0.041 0.000 2.117 28 D HA -0.303 4.343 4.640 0.011 0.000 0.197 28 D C 2.212 178.564 176.300 0.085 0.000 0.987 28 D CA 3.301 57.317 54.000 0.028 0.000 0.829 28 D CB 0.017 40.809 40.800 -0.013 0.000 0.961 28 D HN -0.895 7.414 8.370 0.025 0.077 0.460 29 M N -1.200 118.495 119.600 0.158 0.000 2.073 29 M HA -0.405 4.272 4.480 0.329 0.000 0.258 29 M C 1.973 178.590 176.300 0.529 0.000 1.070 29 M CA 3.412 58.936 55.300 0.374 0.000 1.103 29 M CB -1.009 31.784 32.600 0.322 0.000 1.321 29 M HN 0.371 8.724 8.290 0.113 0.005 0.405 30 T N -1.162 113.635 114.554 0.404 0.000 2.881 30 T HA -0.258 4.184 4.350 0.154 0.000 0.270 30 T C 1.320 176.009 174.700 -0.018 0.000 1.068 30 T CA 3.698 65.920 62.100 0.202 0.000 1.131 30 T CB -0.216 68.766 68.868 0.189 0.000 0.871 30 T HN -0.465 7.966 8.240 0.318 0.000 0.479 31 I N -2.990 117.591 120.570 0.019 0.000 2.617 31 I HA -0.232 3.909 4.170 -0.048 0.000 0.256 31 I C 0.780 176.860 176.117 -0.062 0.000 1.167 31 I CA 2.002 63.284 61.300 -0.030 0.000 1.469 31 I CB 0.021 38.013 38.000 -0.014 0.000 1.098 31 I HN -0.867 7.261 8.210 0.071 0.124 0.436 32 I N -2.035 118.513 120.570 -0.037 0.000 2.185 32 I HA -0.409 3.727 4.170 -0.057 0.000 0.235 32 I C 1.359 177.377 176.117 -0.165 0.000 1.069 32 I CA 2.816 64.085 61.300 -0.052 0.000 1.354 32 I CB 0.648 38.662 38.000 0.023 0.000 1.093 32 I HN -0.564 7.527 8.210 0.030 0.137 0.411 33 E N -1.050 118.932 120.200 -0.364 0.000 4.429 33 E HA -0.455 2.492 4.350 -2.339 0.000 0.185 33 E C 0.142 176.525 176.600 -0.363 0.000 1.272 33 E CA 2.609 58.451 56.400 -0.930 0.000 2.340 33 E CB -0.909 28.348 29.700 -0.738 0.000 1.837 33 E HN 0.568 8.840 8.360 -0.147 0.000 0.389 34 G N -3.016 105.677 108.800 -0.179 0.000 4.490 34 G HA2 0.155 4.099 3.960 -0.026 0.000 0.233 34 G HA3 0.155 4.053 3.960 -0.104 0.000 0.233 34 G C -1.333 173.554 174.900 -0.021 0.000 1.027 34 G CA -0.058 44.997 45.100 -0.075 0.000 0.829 34 G HN 0.234 8.339 8.290 -0.184 0.075 0.343 35 K N 1.879 122.262 120.400 -0.029 0.000 2.276 35 K HA 0.241 4.569 4.320 0.012 0.000 0.285 35 K C 0.615 177.229 176.600 0.024 0.000 1.062 35 K CA -1.403 54.882 56.287 -0.004 0.000 0.918 35 K CB -0.054 32.429 32.500 -0.028 0.000 1.055 35 K HN -0.175 7.919 8.250 -0.063 0.118 0.477 36 R N 7.155 127.689 120.500 0.055 0.000 2.081 36 R HA -0.386 4.015 4.340 0.101 0.000 0.235 36 R C 1.156 177.475 176.300 0.031 0.000 1.131 36 R CA 3.668 59.812 56.100 0.074 0.000 0.960 36 R CB -0.297 30.061 30.300 0.098 0.000 0.856 36 R HN 0.608 8.915 8.270 0.062 0.000 0.436 37 D N -2.740 117.671 120.400 0.017 0.000 2.117 37 D HA -0.281 4.363 4.640 0.007 0.000 0.197 37 D C 1.736 178.025 176.300 -0.019 0.000 0.987 37 D CA 4.027 58.027 54.000 0.001 0.000 0.829 37 D CB -0.268 40.531 40.800 -0.000 0.000 0.961 37 D HN 0.248 8.631 8.370 0.021 0.000 0.460 38 Q N -0.756 119.027 119.800 -0.028 0.000 2.084 38 Q HA -0.247 4.069 4.340 -0.039 0.000 0.202 38 Q C 2.361 178.315 176.000 -0.077 0.000 0.978 38 Q CA 2.786 58.562 55.803 -0.045 0.000 0.844 38 Q CB -0.493 28.217 28.738 -0.046 0.000 0.898 38 Q HN -0.041 8.217 8.270 -0.020 0.000 0.426 39 L N -0.018 121.145 121.223 -0.099 0.000 2.046 39 L HA -0.256 3.936 4.340 -0.248 0.000 0.208 39 L C 1.683 178.421 176.870 -0.220 0.000 1.077 39 L CA 2.904 57.615 54.840 -0.215 0.000 0.747 39 L CB -0.427 41.477 42.059 -0.258 0.000 0.896 39 L HN -0.548 7.644 8.230 -0.062 0.000 0.432 40 V N -0.551 119.297 119.914 -0.111 0.000 2.287 40 V HA -0.665 3.412 4.120 -0.071 0.000 0.248 40 V C 1.975 178.039 176.094 -0.049 0.000 1.053 40 V CA 4.850 67.112 62.300 -0.063 0.000 1.027 40 V CB -0.501 31.314 31.823 -0.012 0.000 0.646 40 V HN -0.330 7.747 8.190 -0.071 0.070 0.447 41 G N -1.800 106.973 108.800 -0.045 0.000 2.421 41 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.216 41 G HA3 -0.365 3.577 3.960 -0.030 0.000 0.216 41 G C 1.194 176.070 174.900 -0.040 0.000 1.171 41 G CA 2.012 47.094 45.100 -0.030 0.000 0.775 41 G HN 0.089 8.285 8.290 -0.047 0.066 0.543 42 K N 2.152 122.504 120.400 -0.080 0.000 2.057 42 K HA -0.194 4.087 4.320 -0.065 0.000 0.207 42 K C 2.670 179.226 176.600 -0.073 0.000 1.049 42 K CA 1.739 57.969 56.287 -0.094 0.000 0.931 42 K CB -0.634 31.783 32.500 -0.139 0.000 0.714 42 K HN -0.037 7.977 8.250 -0.099 0.176 0.440 43 I N -0.397 120.111 120.570 -0.104 0.000 2.208 43 I HA -0.548 3.741 4.170 0.197 0.000 0.245 43 I C 2.025 178.273 176.117 0.218 0.000 1.097 43 I CA 4.192 65.534 61.300 0.069 0.000 1.363 43 I CB -0.249 37.720 38.000 -0.051 0.000 1.051 43 I HN 0.414 8.511 8.210 -0.188 0.000 0.413 44 Q N -2.918 116.948 119.800 0.110 0.000 2.369 44 Q HA -0.243 4.412 4.340 0.167 -0.215 0.206 44 Q C 2.426 178.458 176.000 0.053 0.000 0.963 44 Q CA 2.790 58.657 55.803 0.107 0.000 0.894 44 Q CB -0.183 28.596 28.738 0.068 0.000 0.965 44 Q HN -0.408 7.797 8.270 0.045 0.093 0.475 45 E N -0.190 120.024 120.200 0.023 0.000 2.079 45 E HA -0.147 4.197 4.350 -0.009 0.000 0.191 45 E C 1.640 178.217 176.600 -0.039 0.000 0.961 45 E CA 1.649 58.042 56.400 -0.012 0.000 0.823 45 E CB 0.119 29.802 29.700 -0.028 0.000 0.789 45 E HN -0.735 7.447 8.360 0.021 0.190 0.459 46 R N -2.014 118.448 120.500 -0.064 0.000 2.062 46 R HA -0.259 3.991 4.340 -0.151 0.000 0.229 46 R C 2.147 178.302 176.300 -0.241 0.000 1.128 46 R CA 1.840 57.835 56.100 -0.175 0.000 0.960 46 R CB 0.176 30.318 30.300 -0.263 0.000 0.855 46 R HN 0.146 8.287 8.270 -0.036 0.108 0.432 47 Y N -3.715 116.524 120.300 -0.101 0.000 2.262 47 Y HA -0.138 4.295 4.550 -0.195 0.000 0.295 47 Y C 1.229 176.956 175.900 -0.288 0.000 1.121 47 Y CA 1.301 59.256 58.100 -0.241 0.000 1.144 47 Y CB 0.940 39.136 38.460 -0.440 0.000 1.043 47 Y HN -0.727 7.630 8.280 0.127 0.000 0.528 48 G N -4.618 104.168 108.800 -0.022 0.000 2.167 48 G HA2 -0.382 3.778 3.960 0.005 0.000 0.194 48 G HA3 -0.382 3.541 3.960 -0.061 0.000 0.194 48 G C -0.828 174.056 174.900 -0.027 0.000 1.027 48 G CA -0.278 44.800 45.100 -0.036 0.000 0.717 48 G HN -0.648 7.688 8.290 0.078 0.000 0.501 49 Y N -0.223 120.136 120.300 0.099 0.000 2.258 49 Y HA -0.066 4.515 4.550 0.051 0.000 0.345 49 Y C 0.053 175.975 175.900 0.037 0.000 1.303 49 Y CA -0.850 57.283 58.100 0.056 0.000 1.537 49 Y CB 0.766 39.246 38.460 0.033 0.000 1.383 49 Y HN -0.651 7.713 8.280 0.140 0.000 0.606 50 Q N -1.221 118.726 119.800 0.245 0.000 2.256 50 Q HA 0.113 4.516 4.340 0.104 0.000 0.232 50 Q C 1.712 177.769 176.000 0.095 0.000 0.965 50 Q CA -1.074 54.805 55.803 0.127 0.000 0.908 50 Q CB 0.833 29.628 28.738 0.094 0.000 1.209 50 Q HN 0.139 8.593 8.270 0.306 0.000 0.489 51 K N 1.543 121.979 120.400 0.061 0.000 2.063 51 K HA -0.461 3.927 4.320 0.045 -0.042 0.208 51 K C 1.411 178.030 176.600 0.032 0.000 1.048 51 K CA 4.620 60.933 56.287 0.043 0.000 0.928 51 K CB -0.240 32.280 32.500 0.032 0.000 0.713 51 K HN 0.556 8.839 8.250 0.055 0.000 0.442 52 D N -2.339 118.078 120.400 0.029 0.000 2.092 52 D HA -0.369 4.281 4.640 0.016 0.000 0.193 52 D C 1.858 178.155 176.300 -0.005 0.000 0.994 52 D CA 3.957 57.967 54.000 0.015 0.000 0.828 52 D CB -0.527 40.283 40.800 0.016 0.000 0.963 52 D HN 0.402 8.785 8.370 0.035 0.008 0.450 53 Q N 0.607 120.393 119.800 -0.023 0.000 2.123 53 Q HA -0.182 4.089 4.340 -0.115 0.000 0.199 53 Q C 1.695 177.616 176.000 -0.131 0.000 0.966 53 Q CA 2.645 58.376 55.803 -0.121 0.000 0.845 53 Q CB -0.262 28.352 28.738 -0.206 0.000 0.907 53 Q HN -0.189 8.087 8.270 0.009 0.000 0.439 54 A N 0.293 123.089 122.820 -0.041 0.000 1.877 54 A HA -0.243 4.071 4.320 -0.009 0.000 0.216 54 A C 2.175 179.789 177.584 0.050 0.000 1.186 54 A CA 3.084 55.127 52.037 0.009 0.000 0.620 54 A CB -0.553 18.474 19.000 0.046 0.000 0.822 54 A HN 0.322 8.475 8.150 0.005 0.000 0.443 55 E N -2.685 117.542 120.200 0.044 0.000 2.208 55 E HA -0.366 4.037 4.350 0.088 0.000 0.193 55 E C 2.118 178.769 176.600 0.085 0.000 0.988 55 E CA 2.606 59.047 56.400 0.069 0.000 0.828 55 E CB -0.258 29.472 29.700 0.051 0.000 0.763 55 E HN -0.041 8.337 8.360 0.030 0.000 0.478 56 K N 0.789 121.218 120.400 0.048 0.000 2.032 56 K HA -0.367 3.978 4.320 0.041 0.000 0.209 56 K C 2.356 179.001 176.600 0.075 0.000 1.048 56 K CA 3.526 59.834 56.287 0.037 0.000 0.927 56 K CB -0.137 32.354 32.500 -0.016 0.000 0.712 56 K HN -0.438 7.721 8.250 0.021 0.104 0.441 57 E N -1.652 118.614 120.200 0.111 0.000 2.107 57 E HA -0.239 4.153 4.350 0.070 0.000 0.191 57 E C 2.469 179.339 176.600 0.450 0.000 0.982 57 E CA 2.792 59.319 56.400 0.213 0.000 0.809 57 E CB 0.160 30.053 29.700 0.321 0.000 0.756 57 E HN -0.596 7.808 8.360 0.073 0.000 0.459 58 V N 0.886 121.070 119.914 0.451 0.000 2.261 58 V HA -0.537 4.021 4.120 0.730 0.000 0.246 58 V C 1.783 178.110 176.094 0.388 0.000 1.047 58 V CA 4.516 67.094 62.300 0.464 0.000 1.015 58 V CB -0.064 31.898 31.823 0.231 0.000 0.642 58 V HN -0.041 8.264 8.190 0.313 0.073 0.446 59 V N -0.500 119.557 119.914 0.238 0.000 2.343 59 V HA -0.535 3.693 4.120 0.179 0.000 0.247 59 V C 1.451 177.644 176.094 0.165 0.000 1.051 59 V CA 5.078 67.483 62.300 0.175 0.000 1.036 59 V CB -0.507 31.383 31.823 0.112 0.000 0.654 59 V HN 0.322 8.519 8.190 0.197 0.110 0.451 60 D N -0.002 120.493 120.400 0.157 0.000 2.087 60 D HA -0.351 4.330 4.640 0.068 0.000 0.192 60 D C 1.755 178.139 176.300 0.140 0.000 0.993 60 D CA 3.687 57.752 54.000 0.108 0.000 0.828 60 D CB 0.096 40.934 40.800 0.063 0.000 0.968 60 D HN -0.648 7.818 8.370 0.160 0.000 0.448 61 W N 0.064 121.384 121.300 0.033 0.000 2.363 61 W HA -0.382 4.267 4.660 -0.018 0.000 0.296 61 W C 1.564 178.151 176.519 0.114 0.000 1.212 61 W CA 4.266 61.638 57.345 0.045 0.000 1.260 61 W CB 0.375 29.873 29.460 0.064 0.000 1.131 61 W HN -0.131 8.275 8.180 0.378 0.000 0.530 62 E N -1.019 119.345 120.200 0.275 0.000 2.033 62 E HA -0.446 3.915 4.350 0.019 0.000 0.199 62 E C 2.251 178.800 176.600 -0.084 0.000 1.011 62 E CA 3.283 59.735 56.400 0.088 0.000 0.815 62 E CB -0.532 29.288 29.700 0.200 0.000 0.755 62 E HN 0.275 8.778 8.360 0.437 0.120 0.451 63 T N 0.556 115.105 114.554 -0.009 0.000 2.881 63 T HA -0.285 4.068 4.350 0.004 0.000 0.270 63 T C 1.885 176.533 174.700 -0.088 0.000 1.068 63 T CA 3.253 65.341 62.100 -0.020 0.000 1.131 63 T CB -0.253 68.625 68.868 0.017 0.000 0.871 63 T HN -0.381 7.890 8.240 0.052 0.000 0.479 64 R N -1.272 119.132 120.500 -0.160 0.000 2.092 64 R HA -0.202 4.065 4.340 -0.122 0.000 0.231 64 R C 1.231 177.383 176.300 -0.247 0.000 1.119 64 R CA 2.673 58.652 56.100 -0.201 0.000 0.970 64 R CB 0.201 30.350 30.300 -0.252 0.000 0.864 64 R HN -0.442 7.619 8.270 -0.152 0.117 0.440 65 N N -3.351 115.114 118.700 -0.391 0.000 2.523 65 N HA 0.061 4.701 4.740 -0.168 0.000 0.209 65 N C -0.009 175.376 175.510 -0.210 0.000 1.039 65 N CA 0.914 53.783 53.050 -0.302 0.000 1.002 65 N CB 1.553 39.741 38.487 -0.497 0.000 1.270 65 N HN -0.559 7.421 8.380 -0.495 0.104 0.481 66 E N -5.358 114.657 120.200 -0.307 0.000 4.028 66 E HA -0.405 3.795 4.350 -0.287 -0.022 0.343 66 E C -1.319 174.875 176.600 -0.677 0.000 0.700 66 E CA 1.314 57.508 56.400 -0.344 0.000 1.288 66 E CB -1.630 27.977 29.700 -0.155 0.000 1.677 66 E HN -0.010 8.106 8.360 -0.407 0.000 0.424 67 Y N -0.600 119.336 120.300 -0.606 0.000 2.623 67 Y HA -0.163 3.909 4.550 -0.797 0.000 0.341 67 Y C -1.298 174.158 175.900 -0.740 0.000 1.292 67 Y CA 0.194 57.910 58.100 -0.639 0.000 1.840 67 Y CB -1.310 37.049 38.460 -0.167 0.000 1.865 67 Y HN 0.117 8.159 8.280 -0.228 0.100 0.440 68 R N 2.501 122.432 120.500 -0.948 0.000 2.279 68 R HA 0.112 4.241 4.340 -0.351 0.000 0.195 68 R C -1.267 174.884 176.300 -0.249 0.000 0.905 68 R CA -0.478 55.356 56.100 -0.444 0.000 1.044 68 R CB 2.459 32.693 30.300 -0.111 0.000 1.056 68 R HN -0.164 7.118 8.270 -1.574 0.043 0.535 69 W N 0.000 121.131 121.300 -0.282 0.000 2.388 69 W HA 0.000 4.548 4.660 -0.186 0.000 0.303 69 W CA 0.000 57.203 57.345 -0.236 0.000 1.226 69 W CB 0.000 29.368 29.460 -0.154 0.000 1.126 69 W HN 0.000 7.335 8.180 -1.408 0.000 0.535