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 2bzb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMGQLKNKI ENKKKELIQL VARHGLDHDK VLLFSRDLDK LINKFMNVKD DATA SEQUENCE KVHKLEHHHH HH 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 E N -0.667 119.536 120.200 0.004 0.000 7.490 2 E HA -0.202 4.150 4.350 0.004 0.000 0.427 2 E C -0.107 176.496 176.600 0.005 0.000 0.456 2 E CA 0.579 56.982 56.400 0.004 0.000 0.812 2 E CB -0.272 29.431 29.700 0.003 0.000 0.952 2 E HN 0.008 8.370 8.360 0.004 0.000 0.270 3 M N 4.030 123.633 119.600 0.005 0.000 2.374 3 M HA -0.201 4.284 4.480 0.007 0.000 0.264 3 M C 1.802 178.106 176.300 0.006 0.000 1.067 3 M CA 2.864 58.168 55.300 0.006 0.000 1.103 3 M CB -0.251 32.353 32.600 0.007 0.000 1.402 3 M HN 0.174 8.466 8.290 0.005 0.000 0.444 4 G N -1.641 107.162 108.800 0.005 0.000 2.408 4 G HA2 -0.251 3.711 3.960 0.004 0.000 0.217 4 G HA3 -0.251 3.712 3.960 0.005 0.000 0.217 4 G C 1.009 175.912 174.900 0.005 0.000 1.150 4 G CA 1.904 47.007 45.100 0.005 0.000 0.776 4 G HN 0.521 8.782 8.290 0.004 0.031 0.542 5 Q N 1.148 120.951 119.800 0.005 0.000 2.123 5 Q HA -0.178 4.165 4.340 0.005 0.000 0.199 5 Q C 2.286 178.289 176.000 0.005 0.000 0.966 5 Q CA 2.476 58.282 55.803 0.005 0.000 0.845 5 Q CB -0.228 28.512 28.738 0.004 0.000 0.907 5 Q HN -0.725 7.437 8.270 0.005 0.112 0.439 6 L N 0.658 121.885 121.223 0.006 0.000 2.012 6 L HA -0.310 4.033 4.340 0.006 0.000 0.210 6 L C 1.736 178.610 176.870 0.007 0.000 1.073 6 L CA 3.188 58.032 54.840 0.006 0.000 0.748 6 L CB -0.548 41.515 42.059 0.007 0.000 0.891 6 L HN -0.279 7.885 8.230 0.006 0.069 0.431 7 K N -2.069 118.335 120.400 0.007 0.000 2.097 7 K HA -0.369 3.956 4.320 0.008 0.000 0.206 7 K C 2.540 179.143 176.600 0.006 0.000 1.049 7 K CA 3.062 59.354 56.287 0.007 0.000 0.933 7 K CB -0.807 31.697 32.500 0.007 0.000 0.717 7 K HN 0.390 8.530 8.250 0.007 0.114 0.442 8 N N -0.202 118.501 118.700 0.006 0.000 2.120 8 N HA -0.270 4.474 4.740 0.006 0.000 0.188 8 N C 2.105 177.619 175.510 0.006 0.000 1.024 8 N CA 3.229 56.282 53.050 0.006 0.000 0.852 8 N CB -0.262 38.228 38.487 0.005 0.000 1.003 8 N HN -0.278 7.990 8.380 0.006 0.116 0.424 9 K N -0.755 119.648 120.400 0.006 0.000 2.097 9 K HA -0.242 4.082 4.320 0.007 0.000 0.205 9 K C 2.221 178.825 176.600 0.006 0.000 1.050 9 K CA 1.969 58.259 56.287 0.006 0.000 0.938 9 K CB -0.627 31.876 32.500 0.005 0.000 0.718 9 K HN -0.287 7.885 8.250 0.006 0.082 0.442 10 I N 0.632 121.204 120.570 0.005 0.000 2.163 10 I HA -0.570 3.601 4.170 0.001 0.000 0.243 10 I C 1.827 177.946 176.117 0.003 0.000 1.085 10 I CA 4.365 65.667 61.300 0.003 0.000 1.347 10 I CB -0.397 37.604 38.000 0.002 0.000 1.044 10 I HN 0.268 8.410 8.210 0.005 0.071 0.408 11 E N -0.658 119.545 120.200 0.004 0.000 2.049 11 E HA -0.467 3.884 4.350 0.002 0.000 0.198 11 E C 2.811 179.417 176.600 0.010 0.000 1.007 11 E CA 2.953 59.356 56.400 0.005 0.000 0.809 11 E CB -0.859 28.844 29.700 0.006 0.000 0.749 11 E HN 0.275 8.530 8.360 0.004 0.109 0.450 12 N N 0.015 118.722 118.700 0.011 0.000 2.069 12 N HA -0.336 4.414 4.740 0.016 0.000 0.191 12 N C 2.334 177.854 175.510 0.017 0.000 1.031 12 N CA 3.373 56.432 53.050 0.014 0.000 0.852 12 N CB 0.002 38.496 38.487 0.012 0.000 1.018 12 N HN -0.061 8.324 8.380 0.009 0.000 0.423 13 K N 0.250 120.659 120.400 0.014 0.000 2.057 13 K HA -0.187 4.287 4.320 0.017 -0.144 0.206 13 K C 2.190 178.803 176.600 0.023 0.000 1.050 13 K CA 2.162 58.459 56.287 0.016 0.000 0.935 13 K CB -0.182 32.324 32.500 0.010 0.000 0.715 13 K HN 0.074 8.330 8.250 0.010 0.000 0.439 14 K N -0.745 119.666 120.400 0.019 0.000 2.032 14 K HA -0.379 3.958 4.320 0.029 0.000 0.209 14 K C 2.209 178.838 176.600 0.047 0.000 1.048 14 K CA 3.593 59.894 56.287 0.023 0.000 0.927 14 K CB -0.087 32.412 32.500 -0.002 0.000 0.712 14 K HN 0.109 8.366 8.250 0.011 0.000 0.441 15 K N -1.221 119.202 120.400 0.039 0.000 2.057 15 K HA -0.342 4.016 4.320 0.064 0.000 0.207 15 K C 2.479 179.113 176.600 0.056 0.000 1.049 15 K CA 3.492 59.809 56.287 0.050 0.000 0.931 15 K CB -0.129 32.393 32.500 0.037 0.000 0.714 15 K HN 0.055 8.216 8.250 0.027 0.105 0.440 16 E N -0.149 120.077 120.200 0.043 0.000 2.118 16 E HA -0.342 4.252 4.350 0.035 -0.223 0.195 16 E C 2.593 179.221 176.600 0.047 0.000 0.992 16 E CA 2.795 59.218 56.400 0.038 0.000 0.804 16 E CB -0.113 29.603 29.700 0.027 0.000 0.741 16 E HN 0.085 8.358 8.360 0.035 0.109 0.458 17 L N -0.154 121.107 121.223 0.062 0.000 2.072 17 L HA -0.211 4.161 4.340 0.053 0.000 0.205 17 L C 1.479 178.418 176.870 0.116 0.000 1.079 17 L CA 3.032 57.920 54.840 0.081 0.000 0.752 17 L CB -0.484 41.632 42.059 0.096 0.000 0.906 17 L HN -0.236 7.922 8.230 0.059 0.108 0.436 18 I N -0.578 120.094 120.570 0.171 0.000 2.208 18 I HA -0.722 3.683 4.170 0.392 0.000 0.245 18 I C 2.000 178.176 176.117 0.099 0.000 1.097 18 I CA 4.254 65.693 61.300 0.232 0.000 1.363 18 I CB -0.525 37.612 38.000 0.227 0.000 1.051 18 I HN 0.260 8.381 8.210 0.145 0.176 0.413 19 Q N -1.187 118.655 119.800 0.070 0.000 2.096 19 Q HA -0.346 4.017 4.340 0.039 0.000 0.204 19 Q C 2.708 178.717 176.000 0.015 0.000 0.982 19 Q CA 3.567 59.393 55.803 0.039 0.000 0.850 19 Q CB -0.338 28.422 28.738 0.037 0.000 0.901 19 Q HN -0.145 8.165 8.270 0.078 0.006 0.422 20 L N -1.141 120.090 121.223 0.013 0.000 2.027 20 L HA -0.294 4.049 4.340 0.006 0.000 0.206 20 L C 2.222 179.075 176.870 -0.030 0.000 1.074 20 L CA 2.825 57.664 54.840 -0.001 0.000 0.745 20 L CB -0.454 41.607 42.059 0.003 0.000 0.898 20 L HN -0.833 7.289 8.230 0.029 0.125 0.433 21 V N -1.717 118.137 119.914 -0.099 0.000 2.407 21 V HA -0.499 3.486 4.120 -0.224 0.000 0.248 21 V C 2.219 178.219 176.094 -0.157 0.000 1.055 21 V CA 3.140 65.294 62.300 -0.243 0.000 1.049 21 V CB -1.362 30.087 31.823 -0.625 0.000 0.662 21 V HN 0.123 8.271 8.190 -0.070 0.000 0.455 22 A N 0.377 123.139 122.820 -0.097 0.000 1.855 22 A HA -0.308 3.959 4.320 -0.087 0.000 0.215 22 A C 1.622 179.180 177.584 -0.043 0.000 1.191 22 A CA 3.176 55.174 52.037 -0.065 0.000 0.613 22 A CB -0.322 18.659 19.000 -0.032 0.000 0.829 22 A HN 0.479 8.466 8.150 -0.073 0.119 0.442 23 R N -3.389 117.098 120.500 -0.022 0.000 2.241 23 R HA -0.338 3.977 4.340 -0.042 0.000 0.224 23 R C 1.956 178.247 176.300 -0.016 0.000 1.101 23 R CA 2.264 58.351 56.100 -0.022 0.000 0.995 23 R CB -0.715 29.577 30.300 -0.013 0.000 0.870 23 R HN -0.060 8.091 8.270 -0.016 0.109 0.463 24 H N 0.629 119.648 119.070 -0.085 0.000 2.319 24 H HA -0.203 4.312 4.556 -0.067 0.000 0.299 24 H C 0.310 175.591 175.328 -0.078 0.000 1.092 24 H CA 2.297 58.295 56.048 -0.083 0.000 1.302 24 H CB 0.699 30.397 29.762 -0.107 0.000 1.373 24 H HN -0.414 7.780 8.280 0.082 0.134 0.497 25 G N -2.602 106.187 108.800 -0.018 0.000 3.977 25 G HA2 -0.154 3.737 3.960 -0.115 0.000 0.224 25 G HA3 -0.154 3.749 3.960 -0.094 0.000 0.224 25 G C -1.691 173.196 174.900 -0.021 0.000 0.978 25 G CA -0.330 44.731 45.100 -0.065 0.000 1.222 25 G HN -0.502 7.819 8.290 0.051 0.000 0.696 26 L N 0.068 121.270 121.223 -0.035 0.000 2.334 26 L HA 0.145 4.466 4.340 -0.032 0.000 0.277 26 L C -0.580 176.226 176.870 -0.107 0.000 1.075 26 L CA -0.461 54.345 54.840 -0.056 0.000 0.804 26 L CB 0.829 42.847 42.059 -0.068 0.000 1.174 26 L HN -0.012 8.084 8.230 -0.039 0.110 0.438 27 D N 0.543 120.892 120.400 -0.085 0.000 2.423 27 D HA 0.136 4.649 4.640 -0.212 0.000 0.255 27 D C 0.660 176.891 176.300 -0.114 0.000 1.174 27 D CA -0.669 53.259 54.000 -0.120 0.000 1.008 27 D CB 1.773 42.556 40.800 -0.030 0.000 1.101 27 D HN 0.060 8.403 8.370 -0.045 0.000 0.516 28 H N -0.101 118.983 119.070 0.023 0.000 2.387 28 H HA -0.357 4.220 4.556 0.034 0.000 0.299 28 H C 1.266 176.616 175.328 0.037 0.000 1.090 28 H CA 4.708 60.773 56.048 0.030 0.000 1.332 28 H CB 0.165 29.941 29.762 0.024 0.000 1.386 28 H HN 0.393 8.643 8.280 -0.051 0.000 0.516 29 D N -1.368 119.114 120.400 0.137 0.000 2.144 29 D HA -0.283 4.416 4.640 0.099 0.000 0.199 29 D C 2.429 178.778 176.300 0.083 0.000 0.984 29 D CA 3.524 57.580 54.000 0.095 0.000 0.834 29 D CB -0.615 40.227 40.800 0.069 0.000 0.955 29 D HN 0.595 9.028 8.370 0.128 0.014 0.465 30 K N 0.058 120.497 120.400 0.065 0.000 2.057 30 K HA -0.164 4.201 4.320 0.075 0.000 0.206 30 K C 2.603 179.269 176.600 0.109 0.000 1.050 30 K CA 2.266 58.592 56.287 0.065 0.000 0.935 30 K CB -0.509 32.005 32.500 0.022 0.000 0.715 30 K HN -0.853 7.326 8.250 0.051 0.102 0.439 31 V N 0.271 120.241 119.914 0.094 0.000 2.343 31 V HA -0.402 3.826 4.120 0.180 0.000 0.247 31 V C 2.323 178.524 176.094 0.177 0.000 1.051 31 V CA 4.004 66.391 62.300 0.145 0.000 1.036 31 V CB -0.894 30.991 31.823 0.104 0.000 0.654 31 V HN 0.128 8.351 8.190 0.055 0.000 0.451 32 L N -0.681 120.623 121.223 0.135 0.000 2.017 32 L HA -0.289 4.107 4.340 0.093 0.000 0.208 32 L C 2.928 179.852 176.870 0.088 0.000 1.073 32 L CA 3.072 57.973 54.840 0.102 0.000 0.745 32 L CB -0.642 41.468 42.059 0.085 0.000 0.894 32 L HN 0.161 8.363 8.230 0.131 0.106 0.432 33 L N -1.972 119.312 121.223 0.101 0.000 2.017 33 L HA -0.427 3.948 4.340 0.058 0.000 0.208 33 L C 2.301 179.233 176.870 0.104 0.000 1.073 33 L CA 3.009 57.902 54.840 0.088 0.000 0.745 33 L CB -0.346 41.767 42.059 0.089 0.000 0.894 33 L HN -0.101 8.193 8.230 0.107 0.000 0.432 34 F N 0.144 120.102 119.950 0.013 0.000 2.075 34 F HA -0.479 4.050 4.527 0.003 0.000 0.297 34 F C 1.413 177.219 175.800 0.009 0.000 1.113 34 F CA 3.532 61.535 58.000 0.006 0.000 1.218 34 F CB 0.269 39.268 39.000 -0.001 0.000 0.984 34 F HN 0.506 8.863 8.300 0.279 0.110 0.472 35 S N -0.342 115.329 115.700 -0.048 0.000 2.382 35 S HA -0.410 3.873 4.470 -0.311 0.000 0.228 35 S C 2.582 177.091 174.600 -0.153 0.000 1.027 35 S CA 3.790 61.907 58.200 -0.140 0.000 0.991 35 S CB -0.266 62.954 63.200 0.034 0.000 0.823 35 S HN 0.527 8.834 8.310 0.177 0.109 0.469 36 R N -0.241 120.211 120.500 -0.079 0.000 2.115 36 R HA -0.136 4.172 4.340 -0.053 0.000 0.226 36 R C 1.943 178.194 176.300 -0.081 0.000 1.100 36 R CA 2.754 58.819 56.100 -0.057 0.000 0.980 36 R CB -0.492 29.799 30.300 -0.015 0.000 0.875 36 R HN -0.416 7.824 8.270 -0.033 0.011 0.445 37 D N 0.880 121.215 120.400 -0.109 0.000 2.123 37 D HA -0.159 4.451 4.640 -0.049 0.000 0.200 37 D C 1.982 178.186 176.300 -0.159 0.000 0.976 37 D CA 3.158 57.099 54.000 -0.098 0.000 0.831 37 D CB 0.725 41.483 40.800 -0.070 0.000 0.974 37 D HN -0.423 7.881 8.370 -0.111 0.000 0.469 38 L N -0.161 120.864 121.223 -0.330 0.000 2.042 38 L HA -0.358 3.795 4.340 -0.313 0.000 0.210 38 L C 1.397 178.152 176.870 -0.191 0.000 1.076 38 L CA 3.240 57.857 54.840 -0.372 0.000 0.749 38 L CB -0.197 41.428 42.059 -0.724 0.000 0.893 38 L HN 0.214 8.070 8.230 -0.446 0.107 0.432 39 D N -2.919 117.388 120.400 -0.154 0.000 2.144 39 D HA -0.339 4.258 4.640 -0.072 0.000 0.199 39 D C 1.596 177.876 176.300 -0.035 0.000 0.984 39 D CA 3.787 57.741 54.000 -0.078 0.000 0.834 39 D CB 0.126 40.891 40.800 -0.059 0.000 0.955 39 D HN -0.169 7.903 8.370 -0.186 0.187 0.465 40 K N -0.573 119.809 120.400 -0.029 0.000 2.103 40 K HA -0.237 4.090 4.320 0.012 0.000 0.204 40 K C 2.185 178.814 176.600 0.049 0.000 1.052 40 K CA 2.807 59.100 56.287 0.010 0.000 0.945 40 K CB -0.288 32.222 32.500 0.016 0.000 0.722 40 K HN -0.644 7.464 8.250 -0.053 0.111 0.443 41 L N 0.462 121.708 121.223 0.040 0.000 2.083 41 L HA -0.279 4.169 4.340 0.179 0.000 0.209 41 L C 1.728 178.694 176.870 0.160 0.000 1.083 41 L CA 2.940 57.844 54.840 0.108 0.000 0.752 41 L CB -0.254 41.822 42.059 0.027 0.000 0.899 41 L HN -0.393 7.830 8.230 -0.011 0.000 0.433 42 I N -0.755 119.851 120.570 0.059 0.000 2.233 42 I HA -0.623 3.586 4.170 0.064 0.000 0.243 42 I C 1.750 177.932 176.117 0.108 0.000 1.093 42 I CA 4.335 65.672 61.300 0.061 0.000 1.380 42 I CB -0.486 37.512 38.000 -0.002 0.000 1.067 42 I HN -0.217 7.890 8.210 0.008 0.108 0.413 43 N N -0.445 118.297 118.700 0.070 0.000 2.223 43 N HA -0.338 4.430 4.740 0.046 0.000 0.185 43 N C 2.089 177.637 175.510 0.063 0.000 1.016 43 N CA 3.060 56.142 53.050 0.053 0.000 0.863 43 N CB -0.730 37.772 38.487 0.024 0.000 0.983 43 N HN 0.151 8.558 8.380 0.045 0.000 0.429 44 K N 0.423 120.881 120.400 0.097 0.000 2.063 44 K HA -0.199 4.384 4.320 -0.021 -0.275 0.208 44 K C 2.441 179.017 176.600 -0.039 0.000 1.048 44 K CA 3.130 59.439 56.287 0.036 0.000 0.928 44 K CB -0.085 32.469 32.500 0.091 0.000 0.713 44 K HN -0.030 8.094 8.250 0.121 0.198 0.442 45 F N -2.949 117.000 119.950 -0.002 0.000 2.473 45 F HA -0.127 4.401 4.527 0.001 0.000 0.294 45 F C 1.757 177.554 175.800 -0.004 0.000 1.103 45 F CA 2.549 60.548 58.000 -0.002 0.000 1.442 45 F CB 0.379 39.378 39.000 -0.001 0.000 1.097 45 F HN -0.772 7.710 8.300 0.449 0.087 0.547 46 M N -3.360 116.334 119.600 0.156 0.000 2.388 46 M HA -0.057 4.476 4.480 0.090 0.000 0.265 46 M C 0.414 176.739 176.300 0.041 0.000 1.088 46 M CA 1.434 56.785 55.300 0.085 0.000 1.134 46 M CB 0.580 33.219 32.600 0.065 0.000 1.384 46 M HN 0.192 8.458 8.290 0.170 0.125 0.447 47 N N -3.345 115.368 118.700 0.022 0.000 2.798 47 N HA 0.083 4.822 4.740 -0.002 0.000 0.341 47 N C -1.369 174.128 175.510 -0.022 0.000 0.704 47 N CA 0.749 53.799 53.050 -0.001 0.000 1.540 47 N CB 2.828 41.316 38.487 0.003 0.000 1.182 47 N HN -0.096 8.212 8.380 0.027 0.089 1.597 48 V N 0.573 120.474 119.914 -0.021 0.000 2.389 48 V HA 0.292 4.387 4.120 -0.041 0.000 0.264 48 V C -1.166 174.893 176.094 -0.059 0.000 1.049 48 V CA -0.660 61.617 62.300 -0.037 0.000 0.932 48 V CB -1.346 30.459 31.823 -0.030 0.000 1.011 48 V HN -0.254 7.932 8.190 -0.007 0.000 0.475 49 K N 7.860 128.212 120.400 -0.079 0.000 2.518 49 K HA 0.069 4.312 4.320 -0.128 0.000 0.244 49 K C -1.031 175.503 176.600 -0.111 0.000 1.232 49 K CA -1.340 54.882 56.287 -0.110 0.000 1.189 49 K CB -1.571 30.858 32.500 -0.118 0.000 1.737 49 K HN 0.388 8.597 8.250 -0.070 0.000 0.333 50 D N 2.521 122.854 120.400 -0.111 0.000 2.357 50 D HA -0.111 4.439 4.640 -0.150 0.000 0.265 50 D C -0.237 175.877 176.300 -0.311 0.000 1.334 50 D CA 0.861 54.762 54.000 -0.164 0.000 0.984 50 D CB -0.083 40.641 40.800 -0.127 0.000 1.077 50 D HN -0.355 7.904 8.370 -0.084 0.060 0.514 51 K N 3.225 123.444 120.400 -0.302 0.000 2.358 51 K HA 0.134 4.154 4.320 -0.499 0.000 0.200 51 K C 0.028 176.379 176.600 -0.414 0.000 1.030 51 K CA 0.202 56.274 56.287 -0.358 0.000 1.097 51 K CB 0.298 32.728 32.500 -0.117 0.000 0.862 51 K HN 0.003 8.129 8.250 -0.207 0.000 0.534 52 V N -1.856 117.834 119.914 -0.373 0.000 1.973 52 V HA -0.012 4.021 4.120 -0.144 0.000 0.255 52 V C -1.290 174.676 176.094 -0.214 0.000 1.605 52 V CA -0.861 61.306 62.300 -0.221 0.000 1.542 52 V CB -2.107 29.635 31.823 -0.134 0.000 1.504 52 V HN -0.439 7.459 8.190 -0.354 0.080 0.505 53 H N 6.175 125.235 119.070 -0.016 0.000 2.668 53 H HA 0.048 4.596 4.556 -0.012 0.000 0.303 53 H C 0.141 175.458 175.328 -0.018 0.000 1.074 53 H CA -0.477 55.564 56.048 -0.012 0.000 1.406 53 H CB 1.011 30.772 29.762 -0.001 0.000 1.442 53 H HN -0.186 7.952 8.280 -0.132 0.063 0.482 54 K N 5.775 126.231 120.400 0.093 0.000 2.378 54 K HA 0.000 4.324 4.320 0.006 0.000 0.288 54 K C -0.657 175.961 176.600 0.030 0.000 1.057 54 K CA -0.266 56.039 56.287 0.030 0.000 0.971 54 K CB -0.120 32.384 32.500 0.006 0.000 0.975 54 K HN 0.311 8.622 8.250 0.102 0.000 0.475 55 L N 8.239 129.467 121.223 0.009 0.000 2.262 55 L HA 0.195 4.553 4.340 0.030 0.000 0.288 55 L C 0.009 176.866 176.870 -0.023 0.000 1.035 55 L CA -0.329 54.522 54.840 0.018 0.000 0.820 55 L CB 0.703 42.797 42.059 0.058 0.000 1.204 55 L HN 0.446 8.668 8.230 -0.013 0.000 0.424 56 E N 2.425 122.585 120.200 -0.066 0.000 2.033 56 E HA -0.148 4.128 4.350 -0.123 0.000 0.189 56 E C -0.390 176.110 176.600 -0.167 0.000 0.979 56 E CA 1.350 57.649 56.400 -0.168 0.000 0.802 56 E CB 0.153 29.669 29.700 -0.306 0.000 0.763 56 E HN 0.448 8.776 8.360 -0.053 0.000 0.449 57 H N -0.106 118.973 119.070 0.015 0.000 2.620 57 H HA 0.103 4.615 4.556 -0.072 0.000 0.313 57 H C -1.054 174.320 175.328 0.077 0.000 1.075 57 H CA 0.045 56.085 56.048 -0.013 0.000 1.397 57 H CB 0.704 30.454 29.762 -0.019 0.000 1.446 57 H HN -0.405 7.808 8.280 -0.111 0.000 0.493 58 H N 4.902 124.001 119.070 0.049 0.000 2.646 58 H HA 0.122 4.742 4.556 0.106 0.000 0.328 58 H C -0.123 175.317 175.328 0.187 0.000 0.998 58 H CA -0.889 55.216 56.048 0.095 0.000 1.225 58 H CB 1.253 31.065 29.762 0.082 0.000 1.457 58 H HN 0.438 8.786 8.280 0.112 0.000 0.505 59 H N 6.326 125.330 119.070 -0.110 0.000 4.806 59 H HA -0.496 4.018 4.556 -0.069 0.000 0.061 59 H C -1.300 174.073 175.328 0.074 0.000 0.604 59 H CA 2.054 58.059 56.048 -0.073 0.000 0.938 59 H CB -0.706 28.974 29.762 -0.137 0.000 0.431 59 H HN 0.772 9.110 8.280 0.096 0.000 0.803 60 H N -0.407 118.643 119.070 -0.033 0.000 2.473 60 H HA 0.308 4.750 4.556 -0.190 0.000 0.327 60 H C 0.375 175.653 175.328 -0.083 0.000 1.105 60 H CA -1.760 54.217 56.048 -0.120 0.000 1.280 60 H CB 1.315 31.015 29.762 -0.103 0.000 1.450 60 H HN -0.230 8.182 8.280 0.325 0.063 0.492 61 H N 0.654 119.654 119.070 -0.117 0.000 2.529 61 H HA -0.112 4.211 4.556 -0.389 0.000 0.277 61 H C -0.624 174.453 175.328 -0.418 0.000 0.999 61 H CA 0.938 56.800 56.048 -0.309 0.000 1.256 61 H CB 0.571 30.218 29.762 -0.192 0.000 1.402 61 H HN 0.405 8.614 8.280 -0.118 0.000 0.566 62 H N 0.000 118.683 119.070 -0.645 0.000 0.000 62 H HA 0.000 4.378 4.556 -0.296 0.000 0.000 62 H CA 0.000 55.840 56.048 -0.346 0.000 0.000 62 H CB 0.000 29.549 29.762 -0.356 0.000 0.000 62 H HN 0.000 7.912 8.280 -0.535 0.047 0.000