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_B 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 E N 3.068 123.268 120.200 0.001 0.000 2.614 2 E HA -0.106 4.244 4.350 0.001 0.000 0.245 2 E C 0.146 176.746 176.600 0.001 0.000 1.039 2 E CA 0.545 56.946 56.400 0.001 0.000 0.948 2 E CB 0.049 29.749 29.700 0.001 0.000 0.937 2 E HN 0.231 8.592 8.360 0.001 0.000 0.498 3 M N 5.091 124.692 119.600 0.001 0.000 2.509 3 M HA 0.002 4.483 4.480 0.001 0.000 0.250 3 M C 1.637 177.937 176.300 0.000 0.000 1.132 3 M CA 1.050 56.351 55.300 0.001 0.000 1.080 3 M CB 0.167 32.767 32.600 0.001 0.000 1.408 3 M HN 0.321 8.611 8.290 0.001 0.000 0.484 4 G N 0.477 109.277 108.800 0.000 0.000 2.418 4 G HA2 -0.260 3.701 3.960 0.001 0.000 0.217 4 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 4 G C 1.198 176.099 174.900 0.001 0.000 1.158 4 G CA 2.028 47.129 45.100 0.000 0.000 0.771 4 G HN 0.410 8.655 8.290 0.000 0.045 0.545 5 Q N 0.518 120.319 119.800 0.002 0.000 2.172 5 Q HA -0.085 4.257 4.340 0.003 0.000 0.200 5 Q C 2.230 178.232 176.000 0.002 0.000 0.964 5 Q CA 2.271 58.076 55.803 0.002 0.000 0.855 5 Q CB -0.751 27.989 28.738 0.002 0.000 0.918 5 Q HN 0.270 8.541 8.270 0.002 0.000 0.444 6 L N 0.621 121.845 121.223 0.002 0.000 2.056 6 L HA -0.234 4.107 4.340 0.002 0.000 0.207 6 L C 1.744 178.615 176.870 0.001 0.000 1.078 6 L CA 2.830 57.671 54.840 0.002 0.000 0.749 6 L CB -0.602 41.458 42.059 0.002 0.000 0.901 6 L HN -0.603 7.517 8.230 0.002 0.111 0.433 7 K N -1.082 119.319 120.400 0.001 0.000 2.097 7 K HA -0.353 3.967 4.320 -0.001 0.000 0.206 7 K C 2.389 178.989 176.600 0.001 0.000 1.049 7 K CA 3.100 59.386 56.287 -0.000 0.000 0.933 7 K CB -0.749 31.750 32.500 -0.002 0.000 0.717 7 K HN 0.459 8.593 8.250 0.001 0.116 0.442 8 N N -0.631 118.071 118.700 0.002 0.000 2.149 8 N HA -0.286 4.456 4.740 0.005 0.000 0.188 8 N C 2.195 177.708 175.510 0.005 0.000 1.019 8 N CA 3.128 56.180 53.050 0.004 0.000 0.857 8 N CB -0.143 38.346 38.487 0.005 0.000 0.997 8 N HN -0.048 8.143 8.380 0.002 0.191 0.426 9 K N -0.217 120.185 120.400 0.004 0.000 2.062 9 K HA -0.239 4.085 4.320 0.006 0.000 0.205 9 K C 2.311 178.913 176.600 0.004 0.000 1.051 9 K CA 3.161 59.450 56.287 0.004 0.000 0.941 9 K CB 0.045 32.547 32.500 0.003 0.000 0.719 9 K HN -0.580 7.559 8.250 0.003 0.113 0.440 10 I N 0.695 121.266 120.570 0.001 0.000 2.163 10 I HA -0.612 3.557 4.170 -0.002 0.000 0.243 10 I C 2.032 178.149 176.117 0.000 0.000 1.085 10 I CA 4.211 65.510 61.300 -0.001 0.000 1.347 10 I CB -0.416 37.582 38.000 -0.003 0.000 1.044 10 I HN 0.170 8.315 8.210 0.001 0.065 0.408 11 E N -1.585 118.616 120.200 0.002 0.000 2.038 11 E HA -0.448 3.903 4.350 0.002 0.000 0.195 11 E C 2.530 179.137 176.600 0.012 0.000 1.000 11 E CA 2.973 59.376 56.400 0.005 0.000 0.803 11 E CB -0.777 28.927 29.700 0.007 0.000 0.750 11 E HN 0.421 8.672 8.360 0.001 0.109 0.448 12 N N -0.577 118.130 118.700 0.012 0.000 2.069 12 N HA -0.335 4.417 4.740 0.019 0.000 0.191 12 N C 1.933 177.453 175.510 0.018 0.000 1.031 12 N CA 3.116 56.176 53.050 0.016 0.000 0.852 12 N CB -0.249 38.245 38.487 0.013 0.000 1.018 12 N HN -0.401 7.985 8.380 0.009 0.000 0.423 13 K N 0.527 120.936 120.400 0.014 0.000 2.057 13 K HA -0.196 4.351 4.320 0.017 -0.217 0.207 13 K C 2.492 179.106 176.600 0.023 0.000 1.049 13 K CA 2.260 58.556 56.287 0.015 0.000 0.931 13 K CB -0.179 32.326 32.500 0.009 0.000 0.714 13 K HN 0.141 8.397 8.250 0.010 0.000 0.440 14 K N -1.061 119.350 120.400 0.018 0.000 2.032 14 K HA -0.389 3.943 4.320 0.020 0.000 0.209 14 K C 2.318 178.947 176.600 0.048 0.000 1.048 14 K CA 3.663 59.962 56.287 0.020 0.000 0.927 14 K CB -0.093 32.404 32.500 -0.004 0.000 0.712 14 K HN 0.090 8.346 8.250 0.010 0.000 0.441 15 K N -1.823 118.603 120.400 0.043 0.000 2.155 15 K HA -0.284 4.082 4.320 0.076 0.000 0.203 15 K C 2.481 179.118 176.600 0.061 0.000 1.052 15 K CA 3.328 59.650 56.287 0.057 0.000 0.948 15 K CB -0.153 32.374 32.500 0.044 0.000 0.728 15 K HN -0.126 8.142 8.250 0.030 0.000 0.448 16 E N 0.062 120.290 120.200 0.046 0.000 2.085 16 E HA -0.349 4.022 4.350 0.036 0.000 0.194 16 E C 2.595 179.224 176.600 0.049 0.000 0.994 16 E CA 2.965 59.389 56.400 0.040 0.000 0.801 16 E CB -0.122 29.594 29.700 0.028 0.000 0.743 16 E HN -0.024 8.171 8.360 0.038 0.188 0.453 17 L N -0.124 121.138 121.223 0.066 0.000 2.027 17 L HA -0.276 4.097 4.340 0.055 0.000 0.206 17 L C 1.437 178.384 176.870 0.127 0.000 1.074 17 L CA 3.224 58.116 54.840 0.086 0.000 0.745 17 L CB -0.023 42.103 42.059 0.111 0.000 0.898 17 L HN -0.193 7.988 8.230 0.062 0.086 0.433 18 I N -1.142 119.546 120.570 0.196 0.000 2.151 18 I HA -0.726 3.711 4.170 0.444 0.000 0.243 18 I C 2.028 178.213 176.117 0.113 0.000 1.080 18 I CA 4.318 65.779 61.300 0.268 0.000 1.339 18 I CB -0.463 37.697 38.000 0.266 0.000 1.039 18 I HN 0.225 8.426 8.210 0.167 0.109 0.409 19 Q N -2.059 117.787 119.800 0.077 0.000 2.226 19 Q HA -0.320 4.042 4.340 0.036 0.000 0.204 19 Q C 2.785 178.795 176.000 0.016 0.000 0.975 19 Q CA 3.059 58.886 55.803 0.040 0.000 0.866 19 Q CB -0.226 28.534 28.738 0.037 0.000 0.915 19 Q HN 0.085 8.405 8.270 0.084 0.000 0.440 20 L N -1.207 120.025 121.223 0.015 0.000 2.068 20 L HA -0.254 4.088 4.340 0.004 0.000 0.204 20 L C 2.071 178.923 176.870 -0.030 0.000 1.076 20 L CA 2.579 57.417 54.840 -0.002 0.000 0.753 20 L CB -0.100 41.958 42.059 -0.002 0.000 0.910 20 L HN -0.420 7.677 8.230 0.032 0.152 0.439 21 V N -1.402 118.461 119.914 -0.086 0.000 2.407 21 V HA -0.516 3.485 4.120 -0.198 0.000 0.248 21 V C 2.238 178.245 176.094 -0.146 0.000 1.055 21 V CA 3.119 65.291 62.300 -0.212 0.000 1.049 21 V CB -1.221 30.280 31.823 -0.537 0.000 0.662 21 V HN 0.145 8.302 8.190 -0.055 0.000 0.455 22 A N -0.562 122.198 122.820 -0.101 0.000 1.877 22 A HA -0.283 3.977 4.320 -0.100 0.000 0.216 22 A C 1.783 179.333 177.584 -0.057 0.000 1.186 22 A CA 3.101 55.094 52.037 -0.074 0.000 0.620 22 A CB -0.340 18.638 19.000 -0.037 0.000 0.822 22 A HN 0.537 8.521 8.150 -0.074 0.122 0.443 23 R N -4.676 115.807 120.500 -0.029 0.000 2.285 23 R HA -0.288 4.020 4.340 -0.052 0.000 0.213 23 R C 1.065 177.355 176.300 -0.017 0.000 1.068 23 R CA 1.736 57.820 56.100 -0.027 0.000 1.004 23 R CB -0.620 29.673 30.300 -0.011 0.000 0.873 23 R HN -0.574 7.684 8.270 -0.020 0.000 0.467 24 H N -1.061 117.958 119.070 -0.086 0.000 2.457 24 H HA -0.166 4.352 4.556 -0.065 0.000 0.294 24 H C 0.178 175.460 175.328 -0.078 0.000 1.064 24 H CA 1.378 57.377 56.048 -0.081 0.000 1.330 24 H CB 0.289 29.992 29.762 -0.098 0.000 1.395 24 H HN -0.726 7.432 8.280 0.078 0.168 0.541 25 G N -3.821 104.891 108.800 -0.146 0.000 3.859 25 G HA2 -0.267 3.547 3.960 -0.243 0.000 0.220 25 G HA3 -0.267 3.591 3.960 -0.169 0.000 0.220 25 G C -0.836 174.001 174.900 -0.105 0.000 0.892 25 G CA -0.137 44.858 45.100 -0.174 0.000 0.858 25 G HN -0.502 7.711 8.290 -0.067 0.037 0.625 26 L N 1.870 123.046 121.223 -0.079 0.000 2.525 26 L HA -0.101 4.202 4.340 -0.061 0.000 0.278 26 L C -0.144 176.656 176.870 -0.117 0.000 1.218 26 L CA 1.008 55.800 54.840 -0.081 0.000 0.878 26 L CB 0.575 42.580 42.059 -0.091 0.000 1.127 26 L HN -0.510 7.688 8.230 -0.054 0.000 0.492 27 D N 1.538 121.884 120.400 -0.091 0.000 2.433 27 D HA 0.076 4.596 4.640 -0.199 0.000 0.255 27 D C 0.948 177.174 176.300 -0.123 0.000 1.226 27 D CA -0.676 53.255 54.000 -0.115 0.000 1.015 27 D CB 1.468 42.258 40.800 -0.017 0.000 1.091 27 D HN -0.017 8.320 8.370 -0.055 0.000 0.527 28 H N 0.054 119.130 119.070 0.010 0.000 2.352 28 H HA -0.313 4.256 4.556 0.021 0.000 0.299 28 H C 1.916 177.258 175.328 0.023 0.000 1.097 28 H CA 4.906 60.964 56.048 0.017 0.000 1.311 28 H CB 0.182 29.951 29.762 0.012 0.000 1.377 28 H HN 0.364 8.655 8.280 0.018 0.000 0.504 29 D N -1.119 119.358 120.400 0.128 0.000 2.144 29 D HA -0.225 4.463 4.640 0.080 0.000 0.200 29 D C 1.621 177.959 176.300 0.064 0.000 0.978 29 D CA 3.323 57.372 54.000 0.080 0.000 0.833 29 D CB -0.282 40.554 40.800 0.060 0.000 0.961 29 D HN 0.168 8.618 8.370 0.133 0.000 0.470 30 K N -0.625 119.805 120.400 0.049 0.000 2.057 30 K HA -0.279 4.076 4.320 0.059 0.000 0.207 30 K C 2.314 178.968 176.600 0.090 0.000 1.049 30 K CA 3.201 59.517 56.287 0.049 0.000 0.931 30 K CB -0.573 31.930 32.500 0.006 0.000 0.714 30 K HN -0.277 7.905 8.250 0.039 0.092 0.440 31 V N -0.420 119.536 119.914 0.070 0.000 2.343 31 V HA -0.373 3.840 4.120 0.156 0.000 0.247 31 V C 2.290 178.471 176.094 0.144 0.000 1.051 31 V CA 3.802 66.171 62.300 0.115 0.000 1.036 31 V CB -0.931 30.931 31.823 0.064 0.000 0.654 31 V HN -0.073 8.059 8.190 0.035 0.079 0.451 32 L N -0.411 120.872 121.223 0.100 0.000 2.017 32 L HA -0.315 4.063 4.340 0.064 0.000 0.208 32 L C 2.907 179.807 176.870 0.050 0.000 1.073 32 L CA 3.122 58.001 54.840 0.066 0.000 0.745 32 L CB -0.662 41.425 42.059 0.046 0.000 0.894 32 L HN -0.360 7.926 8.230 0.093 0.000 0.432 33 L N -1.995 119.268 121.223 0.066 0.000 1.994 33 L HA -0.459 3.881 4.340 0.000 0.000 0.208 33 L C 2.250 179.172 176.870 0.086 0.000 1.071 33 L CA 3.202 58.074 54.840 0.053 0.000 0.745 33 L CB -0.424 41.674 42.059 0.065 0.000 0.892 33 L HN 0.072 8.348 8.230 0.076 0.000 0.431 34 F N -0.297 119.654 119.950 0.003 0.000 2.095 34 F HA -0.496 4.036 4.527 0.008 0.000 0.298 34 F C 1.542 177.355 175.800 0.021 0.000 1.104 34 F CA 3.538 61.543 58.000 0.009 0.000 1.232 34 F CB 0.241 39.245 39.000 0.007 0.000 0.987 34 F HN 0.422 8.779 8.300 0.273 0.107 0.475 35 S N -0.375 115.325 115.700 0.001 0.000 2.368 35 S HA -0.401 3.948 4.470 -0.203 0.000 0.225 35 S C 2.469 177.030 174.600 -0.066 0.000 1.030 35 S CA 3.797 61.954 58.200 -0.072 0.000 0.999 35 S CB -0.239 62.996 63.200 0.058 0.000 0.844 35 S HN 0.393 8.803 8.310 0.167 0.000 0.459 36 R N 0.071 120.565 120.500 -0.010 0.000 2.090 36 R HA -0.058 4.428 4.340 0.243 0.000 0.228 36 R C 2.026 178.384 176.300 0.096 0.000 1.110 36 R CA 2.842 58.993 56.100 0.087 0.000 0.973 36 R CB -0.501 29.719 30.300 -0.133 0.000 0.869 36 R HN -0.402 7.860 8.270 -0.012 0.000 0.440 37 D N -0.200 120.177 120.400 -0.038 0.000 2.194 37 D HA -0.084 4.557 4.640 0.001 0.000 0.204 37 D C 2.191 178.430 176.300 -0.102 0.000 0.964 37 D CA 3.486 57.458 54.000 -0.048 0.000 0.846 37 D CB 0.666 41.437 40.800 -0.049 0.000 0.962 37 D HN -0.171 8.156 8.370 -0.071 0.000 0.490 38 L N 0.017 121.091 121.223 -0.249 0.000 2.027 38 L HA -0.288 3.897 4.340 -0.258 0.000 0.206 38 L C 0.946 177.730 176.870 -0.144 0.000 1.074 38 L CA 3.063 57.720 54.840 -0.305 0.000 0.745 38 L CB -0.182 41.498 42.059 -0.631 0.000 0.898 38 L HN -0.102 7.933 8.230 -0.325 0.000 0.433 39 D N -0.901 119.441 120.400 -0.097 0.000 2.106 39 D HA -0.449 4.155 4.640 -0.060 0.000 0.191 39 D C 1.774 178.048 176.300 -0.042 0.000 0.997 39 D CA 4.237 58.203 54.000 -0.055 0.000 0.834 39 D CB 0.097 40.879 40.800 -0.031 0.000 0.956 39 D HN -0.103 8.205 8.370 -0.104 0.000 0.448 40 K N -1.009 119.384 120.400 -0.011 0.000 2.074 40 K HA -0.349 3.978 4.320 0.011 0.000 0.209 40 K C 2.371 179.001 176.600 0.051 0.000 1.048 40 K CA 3.153 59.456 56.287 0.026 0.000 0.926 40 K CB 0.026 32.569 32.500 0.071 0.000 0.713 40 K HN -0.617 7.646 8.250 0.022 0.000 0.444 41 L N -1.082 120.170 121.223 0.048 0.000 2.093 41 L HA -0.287 4.152 4.340 0.165 0.000 0.208 41 L C 1.811 178.781 176.870 0.167 0.000 1.085 41 L CA 2.806 57.714 54.840 0.114 0.000 0.755 41 L CB -0.195 41.896 42.059 0.054 0.000 0.904 41 L HN -0.597 7.537 8.230 0.008 0.101 0.435 42 I N -0.597 120.012 120.570 0.066 0.000 2.163 42 I HA -0.692 3.526 4.170 0.081 0.000 0.240 42 I C 1.790 177.962 176.117 0.092 0.000 1.081 42 I CA 4.654 65.993 61.300 0.064 0.000 1.353 42 I CB -0.603 37.397 38.000 0.000 0.000 1.054 42 I HN -0.008 8.117 8.210 0.014 0.093 0.407 43 N N -0.279 118.445 118.700 0.039 0.000 2.132 43 N HA -0.415 4.405 4.740 0.005 -0.077 0.191 43 N C 2.250 177.773 175.510 0.023 0.000 1.015 43 N CA 3.539 56.596 53.050 0.012 0.000 0.864 43 N CB -0.235 38.234 38.487 -0.030 0.000 1.006 43 N HN 0.053 8.442 8.380 0.014 0.000 0.430 44 K N -0.639 119.791 120.400 0.051 0.000 2.009 44 K HA -0.320 3.966 4.320 -0.057 0.000 0.210 44 K C 2.269 178.816 176.600 -0.090 0.000 1.049 44 K CA 3.202 59.479 56.287 -0.017 0.000 0.929 44 K CB -0.161 32.347 32.500 0.014 0.000 0.714 44 K HN -0.185 8.018 8.250 0.079 0.095 0.440 45 F N -2.324 117.614 119.950 -0.020 0.000 2.293 45 F HA -0.201 4.316 4.527 -0.017 0.000 0.297 45 F C 2.074 177.863 175.800 -0.019 0.000 1.089 45 F CA 2.662 60.651 58.000 -0.018 0.000 1.377 45 F CB 0.256 39.246 39.000 -0.016 0.000 1.051 45 F HN -0.671 7.778 8.300 0.383 0.080 0.511 46 M N -2.194 117.488 119.600 0.135 0.000 2.229 46 M HA -0.349 4.174 4.480 0.072 0.000 0.264 46 M C 0.770 177.083 176.300 0.021 0.000 1.063 46 M CA 2.507 57.846 55.300 0.065 0.000 1.114 46 M CB 0.563 33.186 32.600 0.038 0.000 1.387 46 M HN 0.187 8.567 8.290 0.150 0.000 0.420 47 N N -5.161 113.535 118.700 -0.006 0.000 2.965 47 N HA -0.324 4.381 4.740 -0.057 0.000 0.232 47 N C -1.054 174.439 175.510 -0.028 0.000 0.913 47 N CA 1.651 54.680 53.050 -0.036 0.000 0.981 47 N CB -1.161 37.302 38.487 -0.039 0.000 1.077 47 N HN -0.268 7.974 8.380 0.001 0.138 0.589 48 V N 1.189 121.092 119.914 -0.018 0.000 2.299 48 V HA 0.014 4.121 4.120 -0.023 0.000 0.255 48 V C -1.300 174.771 176.094 -0.038 0.000 1.100 48 V CA 0.031 62.318 62.300 -0.022 0.000 0.938 48 V CB -2.218 29.597 31.823 -0.013 0.000 1.139 48 V HN -0.187 7.860 8.190 -0.007 0.139 0.490 49 K N 1.328 121.696 120.400 -0.053 0.000 2.646 49 K HA 0.265 4.682 4.320 -0.096 -0.154 0.206 49 K C -0.784 175.757 176.600 -0.099 0.000 1.069 49 K CA -1.533 54.698 56.287 -0.094 0.000 1.067 49 K CB 0.896 33.330 32.500 -0.111 0.000 0.807 49 K HN -0.321 7.903 8.250 -0.043 0.000 0.482 50 D N -0.474 119.891 120.400 -0.058 0.000 10.186 50 D HA -0.251 4.371 4.640 -0.030 0.000 0.355 50 D C -1.082 175.204 176.300 -0.023 0.000 3.006 50 D CA 0.917 54.893 54.000 -0.040 0.000 2.406 50 D CB 0.945 41.718 40.800 -0.046 0.000 1.188 50 D HN -0.206 8.029 8.370 -0.048 0.106 1.028 51 K N -1.847 118.545 120.400 -0.013 0.000 2.437 51 K HA 0.009 4.333 4.320 0.007 0.000 0.198 51 K C -0.701 175.908 176.600 0.014 0.000 1.024 51 K CA 0.561 56.849 56.287 0.002 0.000 1.148 51 K CB -0.296 32.203 32.500 -0.001 0.000 0.860 51 K HN 0.016 8.255 8.250 -0.017 0.000 0.515 52 V N -4.146 115.769 119.914 0.003 0.000 3.141 52 V HA 0.265 4.393 4.120 0.012 0.000 0.312 52 V C -1.662 174.449 176.094 0.029 0.000 1.157 52 V CA -2.808 59.484 62.300 -0.013 0.000 1.041 52 V CB 2.738 34.516 31.823 -0.076 0.000 1.071 52 V HN -0.722 7.349 8.190 -0.013 0.111 0.441 53 H N -3.824 115.213 119.070 -0.056 0.000 2.541 53 H HA 0.311 4.801 4.556 -0.109 0.000 0.246 53 H C -0.778 174.476 175.328 -0.122 0.000 1.341 53 H CA -2.051 53.950 56.048 -0.079 0.000 1.469 53 H CB -1.135 28.628 29.762 0.001 0.000 1.472 53 H HN 0.001 8.069 8.280 -0.354 0.000 0.503 54 K N 4.679 125.022 120.400 -0.095 0.000 2.412 54 K HA -0.055 4.192 4.320 -0.121 0.000 0.284 54 K C -0.531 176.056 176.600 -0.021 0.000 1.046 54 K CA -0.475 55.781 56.287 -0.051 0.000 0.999 54 K CB 0.525 33.058 32.500 0.056 0.000 0.941 54 K HN 0.248 8.445 8.250 -0.089 0.000 0.474 55 L N 1.745 122.912 121.223 -0.093 0.000 2.410 55 L HA 0.447 4.936 4.340 -0.153 -0.240 0.273 55 L C -0.180 176.674 176.870 -0.027 0.000 1.144 55 L CA 0.495 55.280 54.840 -0.093 0.000 0.863 55 L CB 0.141 42.145 42.059 -0.090 0.000 1.140 55 L HN 0.293 8.451 8.230 -0.120 0.000 0.463 56 E N 5.665 125.851 120.200 -0.023 0.000 2.564 56 E HA 0.153 4.492 4.350 -0.018 0.000 0.203 56 E C -0.859 175.726 176.600 -0.025 0.000 0.867 56 E CA 0.302 56.689 56.400 -0.023 0.000 1.250 56 E CB 2.084 31.745 29.700 -0.066 0.000 1.215 56 E HN 0.850 9.075 8.360 -0.042 0.110 0.566 57 H N -3.018 115.955 119.070 -0.162 0.000 4.628 57 H HA 0.167 4.633 4.556 -0.150 0.000 0.104 57 H C 1.437 176.733 175.328 -0.053 0.000 1.244 57 H CA 1.166 57.117 56.048 -0.163 0.000 0.821 57 H CB 2.116 31.715 29.762 -0.271 0.000 1.330 57 H HN -0.546 7.715 8.280 -0.032 0.000 0.172 58 H N -1.141 118.096 119.070 0.278 0.000 2.399 58 H HA -0.117 4.505 4.556 0.111 0.000 0.300 58 H C -0.513 174.946 175.328 0.218 0.000 1.048 58 H CA 1.357 57.524 56.048 0.199 0.000 1.370 58 H CB 0.702 30.598 29.762 0.223 0.000 1.428 58 H HN 0.334 8.570 8.280 -0.073 0.000 0.534 59 H N -1.526 117.473 119.070 -0.118 0.000 3.170 59 H HA 0.100 4.703 4.556 0.079 0.000 0.130 59 H C -2.014 173.315 175.328 0.002 0.000 1.146 59 H CA 1.030 57.093 56.048 0.025 0.000 1.068 59 H CB 1.122 30.975 29.762 0.151 0.000 0.980 59 H HN -0.463 7.454 8.280 -0.604 0.000 0.259 60 H N -1.075 117.983 119.070 -0.019 0.000 2.713 60 H HA 0.437 5.076 4.556 -0.043 -0.108 0.340 60 H C -1.939 173.359 175.328 -0.051 0.000 1.271 60 H CA -1.815 54.227 56.048 -0.010 0.000 1.306 60 H CB 2.833 32.674 29.762 0.132 0.000 1.839 60 H HN -0.010 8.421 8.280 0.251 0.000 0.627 61 H N -0.477 118.181 119.070 -0.685 0.000 3.139 61 H HA 0.230 4.656 4.556 -0.218 0.000 0.325 61 H C -2.807 172.290 175.328 -0.386 0.000 1.146 61 H CA 0.382 56.196 56.048 -0.390 0.000 1.351 61 H CB 2.359 31.973 29.762 -0.247 0.000 2.005 61 H HN 0.143 7.485 8.280 -1.563 0.000 0.517 62 H N 0.000 118.741 119.070 -0.549 0.000 0.000 62 H HA 0.000 4.429 4.556 -0.212 0.000 0.000 62 H CA 0.000 55.850 56.048 -0.330 0.000 0.000 62 H CB 0.000 29.681 29.762 -0.135 0.000 0.000 62 H HN 0.000 7.922 8.280 -0.596 0.000 0.000