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 2w85_1_A DATA FIRST_RESID 20 DATA SEQUENCE ENVLPREPLI ATAVKFLQNS RVRQSPLATR RAFLKKKGLT DEEIDMAFQQ DATA SEQUENCE SGTAADE 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 20 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 20 E C 0.000 176.578 176.600 -0.036 0.000 1.382 20 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 20 E CB 0.000 29.685 29.700 -0.024 0.000 0.812 21 N N -0.062 118.615 118.700 -0.038 0.000 2.885 21 N HA -0.256 4.456 4.740 -0.046 0.000 0.215 21 N C -1.099 174.377 175.510 -0.058 0.000 0.893 21 N CA 1.165 54.186 53.050 -0.049 0.000 1.147 21 N CB -0.421 38.032 38.487 -0.056 0.000 0.967 21 N HN 0.192 8.552 8.380 -0.033 0.000 0.601 22 V N 1.598 121.480 119.914 -0.054 0.000 1.956 22 V HA -0.049 4.082 4.120 -0.072 -0.053 0.248 22 V C -0.619 175.448 176.094 -0.046 0.000 1.615 22 V CA 0.181 62.447 62.300 -0.056 0.000 1.558 22 V CB -1.806 29.988 31.823 -0.050 0.000 1.529 22 V HN -0.416 7.592 8.190 -0.047 0.154 0.505 23 L N 7.241 128.436 121.223 -0.047 0.000 2.255 23 L HA 0.389 4.710 4.340 -0.032 0.000 0.289 23 L C -1.662 175.184 176.870 -0.041 0.000 1.046 23 L CA -3.275 51.542 54.840 -0.038 0.000 0.816 23 L CB 1.650 43.688 42.059 -0.034 0.000 1.197 23 L HN -0.180 7.946 8.230 -0.053 0.073 0.427 24 P HA -0.025 4.370 4.420 -0.042 0.000 0.259 24 P C -1.696 175.584 177.300 -0.032 0.000 1.211 24 P CA 0.084 63.163 63.100 -0.034 0.000 0.810 24 P CB -0.025 31.660 31.700 -0.025 0.000 0.815 25 R N 3.427 123.903 120.500 -0.039 0.000 2.621 25 R HA 0.232 4.555 4.340 -0.027 0.000 0.284 25 R C 0.151 176.430 176.300 -0.035 0.000 0.998 25 R CA -1.447 54.632 56.100 -0.034 0.000 0.895 25 R CB 3.182 33.459 30.300 -0.037 0.000 1.195 25 R HN -0.192 8.050 8.270 -0.047 0.000 0.450 26 E N 5.134 125.318 120.200 -0.026 0.000 2.077 26 E HA -0.240 4.096 4.350 -0.024 0.000 0.193 26 E C -0.152 176.434 176.600 -0.025 0.000 0.989 26 E CA 4.922 61.308 56.400 -0.023 0.000 0.800 26 E CB -1.177 28.514 29.700 -0.015 0.000 0.746 26 E HN 0.683 9.029 8.360 -0.022 0.000 0.452 27 P HA -0.211 4.199 4.420 -0.017 0.000 0.217 27 P C 1.272 178.552 177.300 -0.034 0.000 1.148 27 P CA 2.568 65.653 63.100 -0.024 0.000 0.828 27 P CB -0.647 31.038 31.700 -0.024 0.000 0.783 28 L N -3.052 118.142 121.223 -0.048 0.000 2.056 28 L HA -0.314 3.980 4.340 -0.076 0.000 0.207 28 L C 2.344 179.174 176.870 -0.066 0.000 1.078 28 L CA 2.770 57.568 54.840 -0.070 0.000 0.749 28 L CB -0.462 41.545 42.059 -0.087 0.000 0.901 28 L HN -0.655 7.412 8.230 -0.046 0.135 0.433 29 I N -0.688 119.850 120.570 -0.054 0.000 2.163 29 I HA -0.506 3.621 4.170 -0.072 0.000 0.243 29 I C 2.168 178.267 176.117 -0.030 0.000 1.085 29 I CA 2.078 63.348 61.300 -0.050 0.000 1.347 29 I CB -1.996 35.982 38.000 -0.036 0.000 1.044 29 I HN -0.756 7.341 8.210 -0.048 0.085 0.408 30 A N -0.640 122.170 122.820 -0.017 0.000 1.883 30 A HA -0.360 3.962 4.320 0.003 0.000 0.217 30 A C 2.083 179.675 177.584 0.014 0.000 1.186 30 A CA 3.689 55.726 52.037 -0.000 0.000 0.624 30 A CB -0.883 18.117 19.000 -0.000 0.000 0.822 30 A HN 0.316 8.453 8.150 -0.020 0.000 0.444 31 T N 0.745 115.304 114.554 0.008 0.000 2.788 31 T HA -0.405 3.975 4.350 0.050 0.000 0.268 31 T C 1.902 176.646 174.700 0.074 0.000 1.044 31 T CA 4.816 66.935 62.100 0.031 0.000 1.139 31 T CB -0.391 68.475 68.868 -0.003 0.000 0.867 31 T HN -0.317 7.917 8.240 -0.010 0.000 0.454 32 A N 1.469 124.305 122.820 0.027 0.000 1.873 32 A HA -0.174 4.221 4.320 0.124 0.000 0.215 32 A C 1.753 179.394 177.584 0.096 0.000 1.186 32 A CA 3.142 55.209 52.037 0.051 0.000 0.616 32 A CB -0.924 18.029 19.000 -0.079 0.000 0.823 32 A HN 0.159 8.092 8.150 -0.016 0.208 0.442 33 V N -0.245 119.688 119.914 0.032 0.000 2.332 33 V HA -0.568 3.566 4.120 0.024 0.000 0.248 33 V C 1.812 177.949 176.094 0.070 0.000 1.055 33 V CA 5.178 67.500 62.300 0.037 0.000 1.038 33 V CB -0.734 31.101 31.823 0.020 0.000 0.651 33 V HN 0.408 8.600 8.190 0.005 0.000 0.450 34 K N -0.042 120.408 120.400 0.083 0.000 2.032 34 K HA -0.367 3.984 4.320 0.052 0.000 0.209 34 K C 1.788 178.456 176.600 0.114 0.000 1.048 34 K CA 3.105 59.443 56.287 0.084 0.000 0.927 34 K CB -0.293 32.258 32.500 0.085 0.000 0.712 34 K HN -0.633 7.660 8.250 0.073 0.000 0.441 35 F N -1.177 118.789 119.950 0.027 0.000 2.069 35 F HA -0.359 4.187 4.527 0.033 0.000 0.298 35 F C 2.581 178.395 175.800 0.023 0.000 1.113 35 F CA 3.101 61.124 58.000 0.039 0.000 1.214 35 F CB 0.196 39.259 39.000 0.104 0.000 0.978 35 F HN -0.513 7.898 8.300 0.305 0.073 0.474 36 L N -2.027 119.259 121.223 0.107 0.000 1.989 36 L HA -0.501 3.836 4.340 -0.004 0.000 0.211 36 L C 1.793 178.641 176.870 -0.036 0.000 1.071 36 L CA 3.135 58.001 54.840 0.044 0.000 0.749 36 L CB -0.376 41.779 42.059 0.161 0.000 0.890 36 L HN 0.414 8.687 8.230 0.253 0.109 0.431 37 Q N -7.103 112.696 119.800 -0.002 0.000 2.228 37 Q HA -0.087 4.246 4.340 -0.011 0.000 0.211 37 Q C 0.588 176.564 176.000 -0.040 0.000 0.890 37 Q CA -0.088 55.710 55.803 -0.009 0.000 0.953 37 Q CB -0.499 28.250 28.738 0.019 0.000 1.053 37 Q HN -0.293 7.995 8.270 0.029 0.000 0.471 38 N N 0.162 118.809 118.700 -0.087 0.000 2.080 38 N HA -0.238 4.473 4.740 -0.049 0.000 0.189 38 N C 0.047 175.503 175.510 -0.090 0.000 1.036 38 N CA 2.636 55.632 53.050 -0.090 0.000 0.846 38 N CB 0.946 39.348 38.487 -0.141 0.000 1.015 38 N HN -0.450 7.653 8.380 -0.128 0.201 0.423 39 S N -3.899 111.726 115.700 -0.125 0.000 6.084 39 S HA -0.047 4.381 4.470 -0.069 0.000 0.113 39 S C 0.423 174.957 174.600 -0.110 0.000 1.162 39 S CA 0.591 58.732 58.200 -0.097 0.000 1.406 39 S CB -0.445 62.703 63.200 -0.086 0.000 1.969 39 S HN -0.480 7.722 8.310 -0.179 0.000 0.555 40 R N 2.444 122.853 120.500 -0.152 0.000 2.223 40 R HA 0.089 4.372 4.340 -0.095 0.000 0.198 40 R C 0.932 177.139 176.300 -0.155 0.000 0.984 40 R CA 1.301 57.320 56.100 -0.135 0.000 1.018 40 R CB 0.339 30.561 30.300 -0.131 0.000 0.945 40 R HN 0.231 8.388 8.270 -0.189 0.000 0.479 41 V N 0.769 120.536 119.914 -0.244 0.000 2.515 41 V HA -0.351 3.647 4.120 -0.204 0.000 0.250 41 V C 2.140 178.198 176.094 -0.060 0.000 1.058 41 V CA 3.208 65.372 62.300 -0.227 0.000 1.064 41 V CB -1.028 30.523 31.823 -0.453 0.000 0.675 41 V HN -0.064 7.943 8.190 -0.304 0.000 0.461 42 R N -2.557 117.915 120.500 -0.046 0.000 2.152 42 R HA -0.279 4.092 4.340 0.050 0.000 0.232 42 R C 2.652 178.940 176.300 -0.020 0.000 1.117 42 R CA 2.568 58.669 56.100 0.001 0.000 0.981 42 R CB -1.021 29.278 30.300 -0.002 0.000 0.870 42 R HN -0.394 7.826 8.270 -0.084 0.000 0.451 43 Q N -2.104 117.673 119.800 -0.039 0.000 2.356 43 Q HA -0.026 4.295 4.340 -0.032 0.000 0.205 43 Q C -0.489 175.489 176.000 -0.037 0.000 0.901 43 Q CA 0.197 55.978 55.803 -0.037 0.000 0.938 43 Q CB 0.677 29.391 28.738 -0.041 0.000 1.081 43 Q HN -0.626 7.458 8.270 -0.056 0.152 0.517 44 S N 1.114 116.790 115.700 -0.039 0.000 2.545 44 S HA 0.232 4.683 4.470 -0.032 0.000 0.275 44 S C -1.949 172.643 174.600 -0.012 0.000 1.299 44 S CA -1.958 56.224 58.200 -0.029 0.000 1.048 44 S CB 0.453 63.629 63.200 -0.041 0.000 0.938 44 S HN -0.757 7.316 8.310 -0.044 0.210 0.496 45 P HA 0.139 4.545 4.420 -0.023 0.000 0.266 45 P C -0.201 177.103 177.300 0.007 0.000 1.195 45 P CA -0.093 63.002 63.100 -0.009 0.000 0.768 45 P CB 0.799 32.497 31.700 -0.003 0.000 0.838 46 L N 2.779 123.991 121.223 -0.018 0.000 2.362 46 L HA -0.346 4.005 4.340 0.018 0.000 0.219 46 L C 1.869 178.764 176.870 0.042 0.000 1.134 46 L CA 2.904 57.737 54.840 -0.012 0.000 0.807 46 L CB -0.507 41.493 42.059 -0.098 0.000 0.927 46 L HN 0.232 8.439 8.230 -0.038 0.000 0.447 47 A N -1.592 121.247 122.820 0.031 0.000 1.917 47 A HA -0.379 3.967 4.320 0.044 0.000 0.219 47 A C 2.052 179.681 177.584 0.075 0.000 1.182 47 A CA 3.239 55.303 52.037 0.045 0.000 0.633 47 A CB -0.958 18.059 19.000 0.028 0.000 0.819 47 A HN 0.238 8.367 8.150 0.012 0.027 0.448 48 T N 0.495 115.096 114.554 0.078 0.000 2.732 48 T HA -0.282 4.133 4.350 0.108 0.000 0.261 48 T C 1.958 176.774 174.700 0.193 0.000 1.040 48 T CA 4.687 66.852 62.100 0.107 0.000 1.145 48 T CB -0.217 68.686 68.868 0.059 0.000 0.866 48 T HN -0.634 7.639 8.240 0.056 0.000 0.427 49 R N 0.861 121.490 120.500 0.215 0.000 2.120 49 R HA -0.351 4.241 4.340 0.420 0.000 0.234 49 R C 2.479 179.028 176.300 0.415 0.000 1.123 49 R CA 3.551 59.882 56.100 0.385 0.000 0.975 49 R CB -0.269 30.326 30.300 0.491 0.000 0.866 49 R HN -0.582 7.719 8.270 0.153 0.061 0.446 50 R N -0.931 119.737 120.500 0.279 0.000 2.061 50 R HA -0.265 4.245 4.340 0.282 0.000 0.230 50 R C 2.035 178.436 176.300 0.170 0.000 1.140 50 R CA 3.317 59.551 56.100 0.222 0.000 0.940 50 R CB -0.398 29.984 30.300 0.137 0.000 0.839 50 R HN 0.393 8.660 8.270 0.208 0.128 0.429 51 A N -0.668 122.242 122.820 0.150 0.000 1.908 51 A HA -0.258 4.105 4.320 0.073 0.000 0.218 51 A C 1.839 179.495 177.584 0.120 0.000 1.181 51 A CA 2.810 54.914 52.037 0.111 0.000 0.627 51 A CB -0.820 18.241 19.000 0.102 0.000 0.818 51 A HN -0.644 7.595 8.150 0.148 0.000 0.445 52 F N -0.255 119.714 119.950 0.031 0.000 2.011 52 F HA -0.519 3.991 4.527 -0.028 0.000 0.296 52 F C 1.519 177.285 175.800 -0.057 0.000 1.144 52 F CA 4.073 62.065 58.000 -0.012 0.000 1.185 52 F CB 0.336 39.345 39.000 0.015 0.000 0.961 52 F HN 0.105 8.600 8.300 0.338 0.007 0.485 53 L N -2.489 118.665 121.223 -0.115 0.000 2.046 53 L HA -0.486 3.506 4.340 -0.581 0.000 0.208 53 L C 1.978 178.718 176.870 -0.216 0.000 1.077 53 L CA 3.814 58.488 54.840 -0.277 0.000 0.747 53 L CB -0.434 41.568 42.059 -0.095 0.000 0.896 53 L HN -0.275 8.099 8.230 0.240 0.000 0.432 54 K N -1.190 119.154 120.400 -0.093 0.000 2.097 54 K HA -0.182 4.433 4.320 -0.068 -0.336 0.206 54 K C 2.279 178.816 176.600 -0.104 0.000 1.049 54 K CA 2.763 59.009 56.287 -0.069 0.000 0.933 54 K CB -0.070 32.423 32.500 -0.011 0.000 0.717 54 K HN -0.644 7.583 8.250 -0.021 0.011 0.442 55 K N -3.659 116.662 120.400 -0.131 0.000 2.228 55 K HA -0.194 4.071 4.320 -0.091 0.000 0.202 55 K C 2.093 178.570 176.600 -0.204 0.000 1.051 55 K CA 1.991 58.198 56.287 -0.133 0.000 0.960 55 K CB 0.007 32.450 32.500 -0.095 0.000 0.743 55 K HN -0.125 7.955 8.250 -0.125 0.095 0.458 56 K N -3.968 116.227 120.400 -0.341 0.000 2.211 56 K HA -0.118 3.998 4.320 -0.340 0.000 0.203 56 K C 1.158 177.612 176.600 -0.243 0.000 1.050 56 K CA 0.689 56.745 56.287 -0.385 0.000 0.945 56 K CB 0.531 32.640 32.500 -0.653 0.000 0.732 56 K HN -0.059 7.821 8.250 -0.404 0.127 0.451 57 G N -3.095 105.589 108.800 -0.194 0.000 2.559 57 G HA2 -0.191 3.730 3.960 -0.127 0.000 0.202 57 G HA3 -0.191 3.759 3.960 -0.107 -0.054 0.202 57 G C -1.084 173.749 174.900 -0.113 0.000 0.992 57 G CA -0.454 44.567 45.100 -0.132 0.000 0.764 57 G HN -0.572 7.569 8.290 -0.203 0.028 0.525 58 L N 2.920 124.066 121.223 -0.129 0.000 2.276 58 L HA 0.279 4.569 4.340 -0.083 0.000 0.286 58 L C -0.226 176.605 176.870 -0.065 0.000 1.061 58 L CA -0.800 53.982 54.840 -0.097 0.000 0.807 58 L CB 0.573 42.563 42.059 -0.115 0.000 1.177 58 L HN -0.146 7.983 8.230 -0.168 0.000 0.429 59 T N 2.244 116.772 114.554 -0.044 0.000 2.726 59 T HA -0.066 4.268 4.350 -0.026 0.000 0.294 59 T C 0.721 175.415 174.700 -0.010 0.000 1.013 59 T CA -0.474 61.611 62.100 -0.025 0.000 0.996 59 T CB 0.853 69.709 68.868 -0.019 0.000 1.016 59 T HN 0.313 8.526 8.240 -0.045 0.000 0.529 60 D N 0.536 120.938 120.400 0.003 0.000 2.104 60 D HA -0.395 4.263 4.640 0.031 0.000 0.194 60 D C 2.229 178.545 176.300 0.026 0.000 0.994 60 D CA 4.790 58.802 54.000 0.021 0.000 0.830 60 D CB -0.486 40.326 40.800 0.021 0.000 0.959 60 D HN 0.353 8.723 8.370 -0.000 0.000 0.452 61 E N -1.979 118.230 120.200 0.015 0.000 2.085 61 E HA -0.332 4.032 4.350 0.023 0.000 0.194 61 E C 2.224 178.832 176.600 0.013 0.000 0.994 61 E CA 2.764 59.173 56.400 0.015 0.000 0.801 61 E CB -0.492 29.212 29.700 0.007 0.000 0.743 61 E HN 0.455 8.820 8.360 0.008 0.000 0.453 62 E N -0.455 119.743 120.200 -0.003 0.000 2.152 62 E HA -0.216 4.124 4.350 -0.017 0.000 0.192 62 E C 2.333 178.917 176.600 -0.027 0.000 0.983 62 E CA 1.929 58.317 56.400 -0.020 0.000 0.818 62 E CB -0.525 29.151 29.700 -0.040 0.000 0.758 62 E HN -0.600 7.639 8.360 -0.007 0.117 0.467 63 I N 0.729 121.296 120.570 -0.005 0.000 2.315 63 I HA -0.402 3.709 4.170 -0.098 0.000 0.248 63 I C 0.857 177.034 176.117 0.099 0.000 1.117 63 I CA 3.270 64.574 61.300 0.005 0.000 1.404 63 I CB 0.077 38.123 38.000 0.077 0.000 1.071 63 I HN -0.043 8.079 8.210 0.007 0.092 0.419 64 D N -0.222 120.254 120.400 0.126 0.000 2.234 64 D HA -0.220 4.592 4.640 0.287 0.000 0.205 64 D C 2.354 178.722 176.300 0.113 0.000 0.962 64 D CA 2.886 56.986 54.000 0.166 0.000 0.855 64 D CB -0.397 40.471 40.800 0.113 0.000 0.951 64 D HN -0.518 7.905 8.370 0.088 0.000 0.500 65 M N 0.769 120.400 119.600 0.051 0.000 2.065 65 M HA -0.345 4.157 4.480 0.038 0.000 0.259 65 M C 2.316 178.623 176.300 0.013 0.000 1.069 65 M CA 2.448 57.763 55.300 0.026 0.000 1.110 65 M CB -1.067 31.535 32.600 0.003 0.000 1.328 65 M HN -0.266 7.946 8.290 0.038 0.101 0.405 66 A N -0.724 122.068 122.820 -0.048 0.000 1.902 66 A HA -0.227 4.054 4.320 -0.066 0.000 0.217 66 A C 2.500 180.036 177.584 -0.080 0.000 1.181 66 A CA 3.109 55.076 52.037 -0.116 0.000 0.623 66 A CB -0.859 17.992 19.000 -0.249 0.000 0.818 66 A HN 0.329 8.442 8.150 -0.062 0.000 0.443 67 F N -1.278 118.702 119.950 0.049 0.000 2.325 67 F HA 0.135 4.694 4.527 0.054 0.000 0.299 67 F C 2.562 178.381 175.800 0.033 0.000 1.090 67 F CA 1.788 59.816 58.000 0.047 0.000 1.392 67 F CB -0.180 38.849 39.000 0.047 0.000 1.053 67 F HN -0.308 7.993 8.300 0.002 0.000 0.521 68 Q N 0.076 119.996 119.800 0.199 0.000 2.083 68 Q HA -0.362 4.050 4.340 0.119 0.000 0.198 68 Q C 2.276 178.329 176.000 0.089 0.000 0.969 68 Q CA 3.000 58.875 55.803 0.120 0.000 0.838 68 Q CB 0.019 28.807 28.738 0.083 0.000 0.900 68 Q HN 0.256 8.415 8.270 0.177 0.218 0.436 69 Q N -2.287 117.556 119.800 0.073 0.000 2.119 69 Q HA -0.184 4.182 4.340 0.043 0.000 0.201 69 Q C 2.396 178.432 176.000 0.061 0.000 0.972 69 Q CA 1.986 57.820 55.803 0.050 0.000 0.847 69 Q CB 0.049 28.804 28.738 0.029 0.000 0.903 69 Q HN -0.089 8.223 8.270 0.069 0.000 0.433 70 S N -4.256 111.496 115.700 0.087 0.000 2.461 70 S HA -0.149 4.473 4.470 0.069 -0.111 0.228 70 S C 1.113 175.777 174.600 0.106 0.000 1.005 70 S CA 1.135 59.394 58.200 0.099 0.000 0.942 70 S CB 1.269 64.549 63.200 0.133 0.000 0.776 70 S HN -0.318 8.051 8.310 0.099 0.000 0.514 71 G N 3.587 112.459 108.800 0.120 0.000 2.531 71 G HA2 -0.374 3.623 3.960 0.062 0.000 0.283 71 G HA3 -0.374 3.634 3.960 0.080 0.000 0.283 71 G C -0.134 174.812 174.900 0.077 0.000 1.068 71 G CA 0.540 45.691 45.100 0.085 0.000 1.273 71 G HN 0.094 8.261 8.290 0.144 0.210 0.532 72 T N 1.462 116.067 114.554 0.084 0.000 2.837 72 T HA -0.124 4.237 4.350 0.019 0.000 0.248 72 T C 0.462 175.145 174.700 -0.029 0.000 1.033 72 T CA 0.309 62.414 62.100 0.007 0.000 1.150 72 T CB 0.555 69.358 68.868 -0.109 0.000 0.865 72 T HN -0.388 7.929 8.240 0.128 0.000 0.425 73 A N 1.568 124.369 122.820 -0.032 0.000 2.303 73 A HA -0.345 4.081 4.320 -0.026 -0.122 0.286 73 A C -1.110 176.447 177.584 -0.045 0.000 1.429 73 A CA 0.791 52.812 52.037 -0.028 0.000 0.738 73 A CB -1.883 17.114 19.000 -0.005 0.000 1.149 73 A HN -0.117 8.019 8.150 -0.023 0.000 0.364 74 A N -0.034 122.742 122.820 -0.074 0.000 1.721 74 A HA 0.034 4.324 4.320 -0.050 0.000 0.162 74 A C -1.364 176.177 177.584 -0.072 0.000 1.771 74 A CA 0.432 52.426 52.037 -0.071 0.000 1.560 74 A CB 1.498 20.446 19.000 -0.086 0.000 1.297 74 A HN 0.428 8.850 8.150 -0.097 -0.331 0.965 75 D N 1.009 121.348 120.400 -0.102 0.000 2.458 75 D HA 0.166 4.770 4.640 -0.060 0.000 0.258 75 D C -0.321 175.911 176.300 -0.113 0.000 1.134 75 D CA -0.656 53.293 54.000 -0.085 0.000 0.915 75 D CB 0.087 40.843 40.800 -0.072 0.000 1.028 75 D HN 0.053 8.342 8.370 -0.136 0.000 0.508 76 E N 0.000 120.150 120.200 -0.083 0.000 2.725 76 E HA 0.000 4.269 4.350 -0.136 0.000 0.291 76 E CA 0.000 56.355 56.400 -0.076 0.000 0.976 76 E CB 0.000 29.687 29.700 -0.021 0.000 0.812 76 E HN 0.000 8.325 8.360 -0.058 0.000 0.440