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 2w84_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 4.350 4.350 -0.000 0.000 0.291 20 E C 0.000 176.598 176.600 -0.003 0.000 1.382 20 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 20 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 21 N N 0.483 119.180 118.700 -0.005 0.000 2.368 21 N HA -0.008 4.729 4.740 -0.005 0.000 0.178 21 N C -1.370 174.135 175.510 -0.008 0.000 1.076 21 N CA 0.439 53.486 53.050 -0.006 0.000 0.889 21 N CB 1.095 39.578 38.487 -0.008 0.000 1.040 21 N HN 0.119 8.496 8.380 -0.006 0.000 0.463 22 V N -0.520 119.389 119.914 -0.008 0.000 3.007 22 V HA 0.111 4.226 4.120 -0.009 0.000 0.311 22 V C -1.569 174.520 176.094 -0.008 0.000 1.120 22 V CA -0.866 61.429 62.300 -0.009 0.000 0.980 22 V CB 2.190 34.005 31.823 -0.013 0.000 1.033 22 V HN -0.587 7.599 8.190 -0.008 0.000 0.429 23 L N 5.831 127.049 121.223 -0.008 0.000 2.312 23 L HA 0.373 4.710 4.340 -0.005 0.000 0.281 23 L C -1.890 174.975 176.870 -0.009 0.000 1.070 23 L CA -3.037 51.799 54.840 -0.007 0.000 0.805 23 L CB 0.051 42.107 42.059 -0.005 0.000 1.174 23 L HN -0.009 8.216 8.230 -0.008 0.000 0.434 24 P HA -0.207 4.436 4.420 -0.014 -0.232 0.253 24 P C -1.003 176.290 177.300 -0.011 0.000 1.170 24 P CA 0.327 63.420 63.100 -0.011 0.000 0.806 24 P CB -0.322 31.373 31.700 -0.008 0.000 0.775 25 R N 5.951 126.443 120.500 -0.014 0.000 2.242 25 R HA 0.039 4.373 4.340 -0.010 0.000 0.334 25 R C 0.787 177.080 176.300 -0.012 0.000 1.071 25 R CA -0.266 55.827 56.100 -0.012 0.000 0.922 25 R CB 0.332 30.623 30.300 -0.015 0.000 1.023 25 R HN -0.263 8.262 8.270 -0.017 -0.265 0.458 26 E N 7.685 127.880 120.200 -0.008 0.000 2.070 26 E HA -0.321 4.026 4.350 -0.006 0.000 0.197 26 E C -0.202 176.395 176.600 -0.005 0.000 1.004 26 E CA 4.497 60.893 56.400 -0.006 0.000 0.805 26 E CB -2.082 27.617 29.700 -0.003 0.000 0.744 26 E HN 0.677 9.033 8.360 -0.007 0.000 0.451 27 P HA -0.220 4.199 4.420 -0.001 0.000 0.216 27 P C 1.107 178.404 177.300 -0.006 0.000 1.150 27 P CA 3.113 66.210 63.100 -0.004 0.000 0.843 27 P CB -0.284 31.412 31.700 -0.007 0.000 0.787 28 L N -4.144 117.072 121.223 -0.011 0.000 2.127 28 L HA -0.168 4.162 4.340 -0.016 0.000 0.203 28 L C 2.289 179.152 176.870 -0.011 0.000 1.080 28 L CA 2.364 57.195 54.840 -0.016 0.000 0.768 28 L CB -0.145 41.898 42.059 -0.026 0.000 0.924 28 L HN -0.656 7.449 8.230 -0.013 0.118 0.444 29 I N -0.360 120.202 120.570 -0.013 0.000 2.286 29 I HA -0.575 3.581 4.170 -0.024 0.000 0.248 29 I C 1.773 177.890 176.117 0.000 0.000 1.115 29 I CA 4.391 65.682 61.300 -0.015 0.000 1.392 29 I CB -0.537 37.452 38.000 -0.019 0.000 1.065 29 I HN 0.230 8.431 8.210 -0.014 0.000 0.418 30 A N -2.236 120.587 122.820 0.005 0.000 2.019 30 A HA -0.266 4.062 4.320 0.014 0.000 0.219 30 A C 1.759 179.361 177.584 0.030 0.000 1.164 30 A CA 3.303 55.349 52.037 0.014 0.000 0.644 30 A CB -0.726 18.280 19.000 0.011 0.000 0.805 30 A HN 0.565 8.599 8.150 0.001 0.117 0.449 31 T N 1.591 116.163 114.554 0.031 0.000 2.937 31 T HA -0.238 4.147 4.350 0.057 0.000 0.260 31 T C 1.594 176.354 174.700 0.101 0.000 1.051 31 T CA 4.329 66.460 62.100 0.052 0.000 1.141 31 T CB -0.259 68.624 68.868 0.026 0.000 0.879 31 T HN -0.687 7.414 8.240 0.017 0.150 0.459 32 A N 1.595 124.463 122.820 0.081 0.000 1.902 32 A HA -0.197 4.261 4.320 0.229 0.000 0.217 32 A C 1.834 179.510 177.584 0.153 0.000 1.181 32 A CA 3.177 55.297 52.037 0.140 0.000 0.623 32 A CB -0.894 18.131 19.000 0.041 0.000 0.818 32 A HN 0.050 8.145 8.150 0.039 0.078 0.443 33 V N -3.294 116.660 119.914 0.067 0.000 2.358 33 V HA -0.270 3.866 4.120 0.025 0.000 0.246 33 V C 1.631 177.759 176.094 0.056 0.000 1.047 33 V CA 2.880 65.205 62.300 0.042 0.000 1.035 33 V CB -0.643 31.192 31.823 0.020 0.000 0.658 33 V HN 0.201 8.417 8.190 0.043 0.000 0.452 34 K N -0.208 120.239 120.400 0.078 0.000 2.063 34 K HA -0.331 4.016 4.320 0.045 0.000 0.208 34 K C 1.856 178.520 176.600 0.106 0.000 1.048 34 K CA 2.978 59.311 56.287 0.076 0.000 0.928 34 K CB -0.252 32.295 32.500 0.079 0.000 0.713 34 K HN -0.814 7.481 8.250 0.076 0.000 0.442 35 F N -1.746 118.206 119.950 0.002 0.000 2.102 35 F HA -0.323 4.198 4.527 -0.010 0.000 0.298 35 F C 0.497 176.288 175.800 -0.015 0.000 1.105 35 F CA 2.960 60.958 58.000 -0.004 0.000 1.239 35 F CB 0.455 39.467 39.000 0.020 0.000 0.991 35 F HN -0.270 8.021 8.300 0.281 0.177 0.474 36 L N -4.367 116.741 121.223 -0.192 0.000 2.201 36 L HA -0.229 3.806 4.340 -0.508 0.000 0.212 36 L C 1.318 178.088 176.870 -0.167 0.000 1.105 36 L CA 1.782 56.467 54.840 -0.259 0.000 0.775 36 L CB 0.012 42.047 42.059 -0.041 0.000 0.913 36 L HN -0.203 7.888 8.230 0.065 0.178 0.440 37 Q N -1.828 117.918 119.800 -0.091 0.000 2.815 37 Q HA -0.102 4.206 4.340 -0.053 0.000 0.235 37 Q C -1.128 174.824 176.000 -0.079 0.000 1.354 37 Q CA 0.593 56.360 55.803 -0.059 0.000 0.953 37 Q CB -1.410 27.317 28.738 -0.019 0.000 1.613 37 Q HN -0.378 7.736 8.270 -0.052 0.125 0.572 38 N N 2.068 120.698 118.700 -0.117 0.000 2.308 38 N HA 0.097 4.792 4.740 -0.075 0.000 0.283 38 N C -0.629 174.821 175.510 -0.099 0.000 1.105 38 N CA -0.451 52.531 53.050 -0.112 0.000 0.840 38 N CB 2.788 41.173 38.487 -0.169 0.000 1.633 38 N HN -0.329 7.931 8.380 -0.129 0.043 0.476 39 S N 3.522 119.180 115.700 -0.070 0.000 2.359 39 S HA -0.369 4.071 4.470 -0.049 0.000 0.222 39 S C 1.475 176.036 174.600 -0.066 0.000 1.038 39 S CA 3.920 62.087 58.200 -0.056 0.000 1.051 39 S CB 0.068 63.243 63.200 -0.041 0.000 0.944 39 S HN 0.606 8.880 8.310 -0.060 0.000 0.433 40 R N -1.487 118.969 120.500 -0.074 0.000 2.161 40 R HA -0.016 4.290 4.340 -0.057 0.000 0.213 40 R C 2.400 178.644 176.300 -0.095 0.000 1.055 40 R CA 2.126 58.183 56.100 -0.071 0.000 0.996 40 R CB 0.319 30.584 30.300 -0.059 0.000 0.901 40 R HN -0.598 7.826 8.270 -0.078 -0.201 0.456 41 V N -2.726 117.101 119.914 -0.144 0.000 2.913 41 V HA -0.195 3.827 4.120 -0.163 0.000 0.260 41 V C 0.815 176.824 176.094 -0.141 0.000 1.098 41 V CA 2.529 64.712 62.300 -0.195 0.000 1.121 41 V CB -0.757 30.831 31.823 -0.392 0.000 0.714 41 V HN -0.584 7.745 8.190 -0.154 -0.232 0.487 42 R N -2.989 117.447 120.500 -0.108 0.000 2.153 42 R HA -0.262 4.042 4.340 -0.060 0.000 0.218 42 R C 1.431 177.695 176.300 -0.060 0.000 1.072 42 R CA 2.184 58.242 56.100 -0.070 0.000 0.990 42 R CB -0.021 30.245 30.300 -0.056 0.000 0.889 42 R HN -0.835 7.326 8.270 -0.110 0.042 0.452 43 Q N -2.166 117.598 119.800 -0.060 0.000 2.365 43 Q HA -0.079 4.234 4.340 -0.044 0.000 0.203 43 Q C -0.296 175.676 176.000 -0.047 0.000 0.929 43 Q CA 0.111 55.885 55.803 -0.048 0.000 0.948 43 Q CB 0.160 28.872 28.738 -0.042 0.000 1.043 43 Q HN -0.457 7.603 8.270 -0.068 0.169 0.505 44 S N 1.193 116.861 115.700 -0.054 0.000 2.509 44 S HA 0.379 4.828 4.470 -0.036 0.000 0.297 44 S C -2.154 172.421 174.600 -0.042 0.000 1.118 44 S CA -2.161 56.013 58.200 -0.044 0.000 1.074 44 S CB 0.596 63.767 63.200 -0.050 0.000 1.038 44 S HN -0.669 7.397 8.310 -0.064 0.206 0.498 45 P HA 0.079 4.465 4.420 -0.058 0.000 0.267 45 P C 0.266 177.541 177.300 -0.041 0.000 1.200 45 P CA 0.130 63.206 63.100 -0.040 0.000 0.772 45 P CB 0.613 32.301 31.700 -0.020 0.000 0.855 46 L N 2.694 123.858 121.223 -0.099 0.000 2.127 46 L HA -0.438 3.789 4.340 -0.188 0.000 0.211 46 L C 2.023 178.887 176.870 -0.010 0.000 1.089 46 L CA 3.250 57.999 54.840 -0.151 0.000 0.757 46 L CB -0.514 41.372 42.059 -0.288 0.000 0.899 46 L HN 0.262 8.423 8.230 -0.114 0.000 0.434 47 A N -1.838 120.984 122.820 0.003 0.000 1.883 47 A HA -0.340 4.009 4.320 0.049 0.000 0.217 47 A C 1.927 179.565 177.584 0.089 0.000 1.186 47 A CA 3.303 55.366 52.037 0.043 0.000 0.624 47 A CB -0.920 18.096 19.000 0.026 0.000 0.822 47 A HN 0.344 8.458 8.150 -0.022 0.022 0.444 48 T N 0.365 114.970 114.554 0.086 0.000 2.812 48 T HA -0.257 4.170 4.350 0.129 0.000 0.264 48 T C 1.996 176.817 174.700 0.202 0.000 1.042 48 T CA 4.468 66.642 62.100 0.123 0.000 1.140 48 T CB -0.215 68.703 68.868 0.082 0.000 0.870 48 T HN -0.628 7.645 8.240 0.054 0.000 0.445 49 R N 1.658 122.278 120.500 0.199 0.000 2.062 49 R HA -0.311 4.209 4.340 0.301 0.000 0.231 49 R C 1.875 178.441 176.300 0.443 0.000 1.136 49 R CA 3.425 59.714 56.100 0.314 0.000 0.948 49 R CB 0.107 30.590 30.300 0.304 0.000 0.845 49 R HN -0.333 8.017 8.270 0.132 0.000 0.430 50 R N -1.172 119.598 120.500 0.449 0.000 2.092 50 R HA -0.269 4.380 4.340 0.515 0.000 0.231 50 R C 2.039 178.497 176.300 0.264 0.000 1.119 50 R CA 3.121 59.494 56.100 0.455 0.000 0.970 50 R CB -0.096 30.462 30.300 0.430 0.000 0.864 50 R HN 0.268 8.628 8.270 0.344 0.115 0.440 51 A N -1.223 121.730 122.820 0.222 0.000 1.933 51 A HA -0.254 4.134 4.320 0.113 0.000 0.218 51 A C 1.762 179.443 177.584 0.161 0.000 1.175 51 A CA 2.807 54.938 52.037 0.156 0.000 0.628 51 A CB -1.014 18.066 19.000 0.133 0.000 0.814 51 A HN -0.512 7.771 8.150 0.221 0.000 0.444 52 F N 0.040 120.051 119.950 0.101 0.000 2.095 52 F HA -0.390 4.161 4.527 0.040 0.000 0.298 52 F C 1.490 177.297 175.800 0.011 0.000 1.104 52 F CA 3.870 61.911 58.000 0.069 0.000 1.232 52 F CB 0.496 39.586 39.000 0.150 0.000 0.987 52 F HN -0.603 7.836 8.300 0.409 0.106 0.475 53 L N -2.684 118.646 121.223 0.178 0.000 2.141 53 L HA -0.390 3.911 4.340 -0.065 0.000 0.209 53 L C 2.157 178.986 176.870 -0.068 0.000 1.094 53 L CA 2.586 57.438 54.840 0.020 0.000 0.763 53 L CB -1.517 40.582 42.059 0.067 0.000 0.908 53 L HN -0.458 7.984 8.230 0.352 0.000 0.437 54 K N -0.051 120.335 120.400 -0.024 0.000 2.057 54 K HA -0.163 4.376 4.320 -0.034 -0.240 0.206 54 K C 3.525 180.070 176.600 -0.092 0.000 1.050 54 K CA 3.184 59.449 56.287 -0.037 0.000 0.935 54 K CB -0.228 32.276 32.500 0.005 0.000 0.715 54 K HN -0.447 7.720 8.250 0.038 0.107 0.439 55 K N -0.504 119.811 120.400 -0.141 0.000 2.283 55 K HA -0.209 4.034 4.320 -0.128 0.000 0.202 55 K C 1.544 177.987 176.600 -0.262 0.000 1.048 55 K CA 2.436 58.608 56.287 -0.191 0.000 0.948 55 K CB -0.244 32.121 32.500 -0.225 0.000 0.742 55 K HN -0.217 7.959 8.250 -0.123 0.000 0.458 56 K N -2.341 117.859 120.400 -0.333 0.000 2.432 56 K HA -0.088 4.024 4.320 -0.346 0.000 0.196 56 K C 0.230 176.723 176.600 -0.178 0.000 1.038 56 K CA -0.386 55.711 56.287 -0.317 0.000 0.986 56 K CB 0.162 32.445 32.500 -0.363 0.000 0.782 56 K HN -0.381 7.517 8.250 -0.335 0.151 0.485 57 G N -2.768 105.951 108.800 -0.135 0.000 2.163 57 G HA2 -0.383 3.525 3.960 -0.086 0.000 0.213 57 G HA3 -0.383 3.530 3.960 -0.077 0.000 0.213 57 G C -1.037 173.822 174.900 -0.068 0.000 0.991 57 G CA -0.195 44.851 45.100 -0.089 0.000 0.653 57 G HN -0.459 7.549 8.290 -0.141 0.197 0.518 58 L N -0.466 120.715 121.223 -0.071 0.000 2.399 58 L HA 0.370 4.783 4.340 -0.046 -0.101 0.265 58 L C -0.081 176.768 176.870 -0.034 0.000 1.089 58 L CA -0.866 53.944 54.840 -0.051 0.000 0.802 58 L CB 1.252 43.278 42.059 -0.055 0.000 1.180 58 L HN -0.204 7.930 8.230 -0.089 0.043 0.454 59 T N -1.497 113.041 114.554 -0.025 0.000 2.934 59 T HA 0.188 4.533 4.350 -0.008 0.000 0.283 59 T C 0.260 174.959 174.700 -0.002 0.000 1.005 59 T CA -1.951 60.143 62.100 -0.011 0.000 1.041 59 T CB 1.988 70.851 68.868 -0.009 0.000 1.042 59 T HN 0.635 9.237 8.240 -0.029 -0.379 0.505 60 D N 2.415 122.825 120.400 0.017 0.000 2.149 60 D HA -0.430 4.244 4.640 0.056 0.000 0.194 60 D C 1.968 178.288 176.300 0.033 0.000 1.001 60 D CA 5.405 59.429 54.000 0.040 0.000 0.849 60 D CB -0.164 40.666 40.800 0.050 0.000 0.939 60 D HN 0.483 8.863 8.370 0.016 0.000 0.449 61 E N -0.999 119.212 120.200 0.019 0.000 2.038 61 E HA -0.342 4.026 4.350 0.029 0.000 0.195 61 E C 2.087 178.685 176.600 -0.003 0.000 1.000 61 E CA 3.217 59.627 56.400 0.015 0.000 0.803 61 E CB -0.178 29.528 29.700 0.010 0.000 0.750 61 E HN 0.394 8.753 8.360 0.015 0.010 0.448 62 E N -1.254 118.934 120.200 -0.020 0.000 2.110 62 E HA -0.340 3.991 4.350 -0.033 0.000 0.193 62 E C 2.622 179.168 176.600 -0.090 0.000 0.988 62 E CA 2.710 59.085 56.400 -0.041 0.000 0.804 62 E CB -0.004 29.672 29.700 -0.039 0.000 0.745 62 E HN -0.739 7.612 8.360 -0.014 0.000 0.458 63 I N -0.195 120.309 120.570 -0.109 0.000 2.233 63 I HA -0.493 3.497 4.170 -0.301 0.000 0.243 63 I C 1.865 177.709 176.117 -0.456 0.000 1.093 63 I CA 3.994 65.136 61.300 -0.263 0.000 1.380 63 I CB -0.019 37.891 38.000 -0.149 0.000 1.067 63 I HN -0.042 8.023 8.210 -0.058 0.110 0.413 64 D N -0.689 119.658 120.400 -0.088 0.000 2.178 64 D HA -0.291 4.729 4.640 0.633 0.000 0.202 64 D C 2.177 178.532 176.300 0.091 0.000 0.974 64 D CA 3.516 57.629 54.000 0.188 0.000 0.841 64 D CB 0.286 41.224 40.800 0.231 0.000 0.953 64 D HN 0.151 8.517 8.370 -0.006 0.000 0.478 65 M N -1.766 117.831 119.600 -0.005 0.000 2.229 65 M HA -0.243 4.260 4.480 0.039 0.000 0.264 65 M C 2.126 178.408 176.300 -0.030 0.000 1.063 65 M CA 2.046 57.347 55.300 0.001 0.000 1.114 65 M CB -0.959 31.637 32.600 -0.008 0.000 1.387 65 M HN -0.462 7.797 8.290 -0.027 0.015 0.420 66 A N 0.030 122.767 122.820 -0.138 0.000 1.933 66 A HA -0.210 4.066 4.320 -0.072 0.000 0.218 66 A C 2.228 179.753 177.584 -0.099 0.000 1.175 66 A CA 2.916 54.858 52.037 -0.158 0.000 0.628 66 A CB -1.000 17.848 19.000 -0.254 0.000 0.814 66 A HN -0.402 7.511 8.150 -0.196 0.119 0.444 67 F N -1.234 118.737 119.950 0.035 0.000 2.095 67 F HA -0.320 4.216 4.527 0.014 0.000 0.298 67 F C 3.381 179.187 175.800 0.011 0.000 1.104 67 F CA 3.050 61.062 58.000 0.020 0.000 1.232 67 F CB -0.309 38.703 39.000 0.020 0.000 0.987 67 F HN -0.427 7.536 8.300 -0.420 0.084 0.475 68 Q N -2.887 117.032 119.800 0.198 0.000 2.170 68 Q HA -0.287 4.119 4.340 0.110 0.000 0.203 68 Q C 1.941 177.984 176.000 0.071 0.000 0.976 68 Q CA 2.203 58.074 55.803 0.113 0.000 0.858 68 Q CB -0.835 27.955 28.738 0.086 0.000 0.907 68 Q HN -0.447 7.942 8.270 0.198 0.000 0.433 69 Q N -2.393 117.440 119.800 0.055 0.000 2.389 69 Q HA -0.117 4.241 4.340 0.030 0.000 0.204 69 Q C 1.134 177.154 176.000 0.034 0.000 0.944 69 Q CA 1.483 57.306 55.803 0.034 0.000 0.908 69 Q CB 0.202 28.951 28.738 0.018 0.000 1.002 69 Q HN -0.442 7.746 8.270 0.055 0.114 0.493 70 S N -1.450 114.280 115.700 0.050 0.000 2.511 70 S HA 0.101 4.585 4.470 0.024 0.000 0.214 70 S C -0.494 174.128 174.600 0.037 0.000 0.997 70 S CA 1.237 59.461 58.200 0.040 0.000 0.908 70 S CB 1.530 64.759 63.200 0.047 0.000 0.803 70 S HN -0.543 7.639 8.310 0.074 0.173 0.504 71 G N 0.652 109.481 108.800 0.048 0.000 2.215 71 G HA2 -0.267 3.704 3.960 0.018 0.000 0.198 71 G HA3 -0.267 3.710 3.960 0.029 0.000 0.198 71 G C -1.219 173.700 174.900 0.032 0.000 1.047 71 G CA 0.008 45.127 45.100 0.031 0.000 0.747 71 G HN -0.500 7.828 8.290 0.063 0.000 0.495 72 T N -1.135 113.455 114.554 0.059 0.000 2.965 72 T HA 0.307 4.657 4.350 0.000 0.000 0.306 72 T C -1.476 173.235 174.700 0.018 0.000 0.991 72 T CA -1.830 60.290 62.100 0.033 0.000 1.001 72 T CB 1.577 70.478 68.868 0.055 0.000 0.984 72 T HN -0.381 7.913 8.240 0.089 0.000 0.446 73 A N 5.796 128.603 122.820 -0.021 0.000 2.386 73 A HA 0.068 4.391 4.320 0.004 0.000 0.248 73 A C -0.159 177.368 177.584 -0.096 0.000 1.082 73 A CA 0.168 52.187 52.037 -0.030 0.000 0.789 73 A CB 0.591 19.576 19.000 -0.025 0.000 1.025 73 A HN 0.105 8.240 8.150 -0.026 0.000 0.490 74 A N 2.607 125.380 122.820 -0.078 0.000 3.150 74 A HA 0.169 4.358 4.320 -0.218 0.000 0.328 74 A C -0.736 176.805 177.584 -0.072 0.000 1.104 74 A CA -0.917 51.042 52.037 -0.129 0.000 0.937 74 A CB -0.009 18.931 19.000 -0.100 0.000 1.073 74 A HN 0.195 8.328 8.150 -0.027 0.000 0.497 75 D N 2.457 122.816 120.400 -0.069 0.000 2.608 75 D HA -0.020 4.601 4.640 -0.031 0.000 0.224 75 D C -0.371 175.901 176.300 -0.046 0.000 1.123 75 D CA -0.222 53.751 54.000 -0.044 0.000 1.030 75 D CB -0.493 40.285 40.800 -0.037 0.000 1.093 75 D HN 0.220 8.539 8.370 -0.084 0.000 0.497 76 E N 0.000 120.175 120.200 -0.041 0.000 2.725 76 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 76 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 76 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 76 E HN 0.000 8.288 8.360 -0.037 0.049 0.440