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 1d2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVYDKIAAQG EVVRKLKAEK APKAKVTEAV ECLLSLKAEY KEKTGKEYVP DATA SEQUENCE GLEHHH 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 4.631 4.480 0.251 0.000 0.227 1 M C 0.000 176.455 176.300 0.258 0.000 1.140 1 M CA 0.000 55.459 55.300 0.265 0.000 0.988 1 M CB 0.000 32.694 32.600 0.157 0.000 1.302 2 V N 1.289 121.289 119.914 0.143 0.000 2.581 2 V HA 0.288 4.408 4.120 -0.001 0.000 0.303 2 V C -1.851 174.144 176.094 -0.165 0.000 1.041 2 V CA -0.605 61.698 62.300 0.004 0.000 0.907 2 V CB 0.985 32.788 31.823 -0.033 0.000 0.994 2 V HN -0.230 8.049 8.190 0.150 0.000 0.442 3 Y N 1.168 121.107 120.300 -0.601 0.000 2.362 3 Y HA 0.375 4.439 4.550 -0.809 0.000 0.326 3 Y C -1.415 174.214 175.900 -0.451 0.000 1.083 3 Y CA -1.785 55.818 58.100 -0.830 0.000 1.073 3 Y CB 1.406 38.941 38.460 -1.542 0.000 1.211 3 Y HN 0.073 7.995 8.280 -0.597 0.000 0.433 4 D N 5.810 126.040 120.400 -0.284 0.000 1.685 4 D HA -0.215 4.289 4.640 -0.227 0.000 0.313 4 D C 1.316 177.515 176.300 -0.168 0.000 1.065 4 D CA 1.590 55.471 54.000 -0.198 0.000 0.879 4 D CB 0.192 40.939 40.800 -0.087 0.000 1.370 4 D HN 0.232 8.452 8.370 -0.250 0.000 0.483 5 K N -1.980 118.372 120.400 -0.080 0.000 2.107 5 K HA -0.389 3.900 4.320 -0.051 0.000 0.211 5 K C 1.972 178.555 176.600 -0.028 0.000 1.049 5 K CA 3.291 59.552 56.287 -0.043 0.000 0.927 5 K CB -0.337 32.162 32.500 -0.002 0.000 0.714 5 K HN 0.441 8.660 8.250 -0.052 0.000 0.452 6 I N -2.268 118.303 120.570 0.000 0.000 2.163 6 I HA -0.330 3.889 4.170 0.081 0.000 0.243 6 I C 1.263 177.459 176.117 0.132 0.000 1.085 6 I CA 2.626 63.984 61.300 0.098 0.000 1.347 6 I CB -0.196 37.887 38.000 0.138 0.000 1.044 6 I HN -0.369 7.811 8.210 -0.028 0.013 0.408 7 A N -0.988 121.806 122.820 -0.044 0.000 1.897 7 A HA -0.362 3.958 4.320 0.001 0.000 0.215 7 A C 1.413 178.878 177.584 -0.198 0.000 1.181 7 A CA 2.708 54.535 52.037 -0.351 0.000 0.620 7 A CB -1.045 17.180 19.000 -1.291 0.000 0.821 7 A HN -0.476 7.587 8.150 -0.146 0.000 0.443 8 A N -0.262 122.445 122.820 -0.189 0.000 1.870 8 A HA -0.483 3.753 4.320 -0.139 0.000 0.219 8 A C 2.197 179.738 177.584 -0.071 0.000 1.286 8 A CA 3.258 55.222 52.037 -0.121 0.000 0.682 8 A CB -0.540 18.406 19.000 -0.091 0.000 0.844 8 A HN 0.488 8.391 8.150 -0.221 0.114 0.460 9 Q N -2.969 116.807 119.800 -0.040 0.000 2.398 9 Q HA -0.080 4.243 4.340 -0.029 0.000 0.204 9 Q C 2.357 178.352 176.000 -0.008 0.000 0.932 9 Q CA 1.510 57.300 55.803 -0.022 0.000 0.916 9 Q CB -0.435 28.295 28.738 -0.013 0.000 1.024 9 Q HN -0.389 7.861 8.270 -0.034 0.000 0.504 10 G N 1.073 109.879 108.800 0.010 0.000 2.476 10 G HA2 -0.447 3.538 3.960 0.042 0.000 0.218 10 G HA3 -0.447 3.647 3.960 0.088 -0.081 0.218 10 G C 0.782 175.695 174.900 0.022 0.000 1.164 10 G CA 2.019 47.145 45.100 0.042 0.000 0.768 10 G HN -0.370 7.822 8.290 0.006 0.102 0.560 11 E N 1.488 121.686 120.200 -0.003 0.000 2.152 11 E HA -0.249 4.104 4.350 0.005 0.000 0.192 11 E C 2.131 178.721 176.600 -0.016 0.000 0.983 11 E CA 2.386 58.779 56.400 -0.012 0.000 0.818 11 E CB -0.101 29.574 29.700 -0.040 0.000 0.758 11 E HN -0.125 8.220 8.360 -0.025 0.000 0.467 12 V N 0.868 120.769 119.914 -0.022 0.000 2.250 12 V HA -0.548 3.558 4.120 -0.024 0.000 0.250 12 V C 2.139 178.222 176.094 -0.018 0.000 1.060 12 V CA 4.148 66.435 62.300 -0.022 0.000 1.030 12 V CB -0.134 31.675 31.823 -0.022 0.000 0.643 12 V HN -0.769 7.284 8.190 -0.026 0.122 0.445 13 V N -1.131 118.773 119.914 -0.016 0.000 2.379 13 V HA -0.505 3.601 4.120 -0.024 0.000 0.245 13 V C 1.532 177.617 176.094 -0.015 0.000 1.044 13 V CA 4.134 66.422 62.300 -0.020 0.000 1.036 13 V CB -0.282 31.525 31.823 -0.027 0.000 0.664 13 V HN -0.574 7.608 8.190 -0.013 0.000 0.453 14 R N -0.682 119.815 120.500 -0.005 0.000 2.103 14 R HA -0.451 3.890 4.340 0.002 0.000 0.242 14 R C 2.422 178.720 176.300 -0.003 0.000 1.142 14 R CA 4.123 60.224 56.100 0.001 0.000 0.960 14 R CB -0.408 29.900 30.300 0.013 0.000 0.858 14 R HN -0.538 7.675 8.270 -0.001 0.057 0.439 15 K N -1.170 119.226 120.400 -0.007 0.000 2.103 15 K HA -0.271 4.046 4.320 -0.006 0.000 0.204 15 K C 1.909 178.503 176.600 -0.011 0.000 1.052 15 K CA 3.003 59.285 56.287 -0.009 0.000 0.945 15 K CB -0.087 32.406 32.500 -0.012 0.000 0.722 15 K HN 0.050 8.295 8.250 -0.009 -0.001 0.443 16 L N -0.572 120.643 121.223 -0.014 0.000 1.970 16 L HA -0.352 3.979 4.340 -0.014 0.000 0.212 16 L C 1.735 178.596 176.870 -0.015 0.000 1.071 16 L CA 3.588 58.418 54.840 -0.016 0.000 0.751 16 L CB -0.148 41.898 42.059 -0.020 0.000 0.889 16 L HN -0.301 7.838 8.230 -0.015 0.082 0.432 17 K N -3.650 116.739 120.400 -0.018 0.000 2.152 17 K HA -0.377 3.932 4.320 -0.019 0.000 0.206 17 K C 2.698 179.292 176.600 -0.009 0.000 1.048 17 K CA 2.785 59.062 56.287 -0.017 0.000 0.933 17 K CB -0.716 31.772 32.500 -0.020 0.000 0.721 17 K HN 0.156 8.289 8.250 -0.020 0.105 0.447 18 A N 0.154 122.971 122.820 -0.006 0.000 1.873 18 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 18 A C 1.710 179.292 177.584 -0.004 0.000 1.186 18 A CA 2.401 54.437 52.037 -0.003 0.000 0.616 18 A CB -0.513 18.486 19.000 -0.001 0.000 0.823 18 A HN -0.499 7.537 8.150 -0.007 0.110 0.442 19 E N -3.463 116.734 120.200 -0.006 0.000 2.445 19 E HA -0.045 4.303 4.350 -0.005 0.000 0.189 19 E C -1.205 175.391 176.600 -0.007 0.000 1.069 19 E CA -0.134 56.263 56.400 -0.006 0.000 0.871 19 E CB 0.176 29.872 29.700 -0.007 0.000 0.991 19 E HN -0.242 8.006 8.360 -0.007 0.107 0.481 20 K N -3.509 116.886 120.400 -0.007 0.000 6.004 20 K HA -0.337 3.978 4.320 -0.008 0.000 0.832 20 K C -1.936 174.658 176.600 -0.011 0.000 1.898 20 K CA 0.659 56.941 56.287 -0.008 0.000 1.619 20 K CB -1.449 31.047 32.500 -0.006 0.000 2.304 20 K HN -0.627 7.393 8.250 -0.007 0.226 0.279 21 A N 3.527 126.338 122.820 -0.015 0.000 2.524 21 A HA 0.399 4.710 4.320 -0.015 0.000 0.286 21 A C -2.810 174.761 177.584 -0.021 0.000 1.203 21 A CA -1.559 50.468 52.037 -0.018 0.000 0.736 21 A CB 1.779 20.766 19.000 -0.021 0.000 1.322 21 A HN -0.117 8.024 8.150 -0.016 0.000 0.424 22 P HA 0.246 4.653 4.420 -0.021 0.000 0.279 22 P C 0.588 177.864 177.300 -0.041 0.000 1.239 22 P CA -0.660 62.424 63.100 -0.026 0.000 0.789 22 P CB 1.059 32.746 31.700 -0.022 0.000 0.933 23 K N 3.790 124.165 120.400 -0.043 0.000 2.147 23 K HA -0.344 3.921 4.320 -0.091 0.000 0.205 23 K C 2.230 178.778 176.600 -0.087 0.000 1.049 23 K CA 3.513 59.757 56.287 -0.072 0.000 0.936 23 K CB -0.408 32.060 32.500 -0.052 0.000 0.722 23 K HN 0.632 8.864 8.250 -0.030 0.000 0.446 24 A N -1.687 121.101 122.820 -0.053 0.000 1.892 24 A HA -0.180 4.113 4.320 -0.046 0.000 0.218 24 A C 2.478 180.029 177.584 -0.056 0.000 1.188 24 A CA 3.133 55.142 52.037 -0.046 0.000 0.631 24 A CB -0.675 18.309 19.000 -0.026 0.000 0.822 24 A HN 0.343 8.452 8.150 -0.039 0.018 0.447 25 K N -2.101 118.268 120.400 -0.051 0.000 2.076 25 K HA -0.197 4.099 4.320 -0.041 0.000 0.204 25 K C 2.223 178.785 176.600 -0.065 0.000 1.051 25 K CA 2.169 58.428 56.287 -0.047 0.000 0.949 25 K CB -0.451 32.028 32.500 -0.035 0.000 0.726 25 K HN -0.692 7.526 8.250 -0.046 0.005 0.443 26 V N -0.052 119.813 119.914 -0.081 0.000 2.252 26 V HA -0.544 3.534 4.120 -0.071 0.000 0.249 26 V C 1.598 177.603 176.094 -0.149 0.000 1.056 26 V CA 5.244 67.484 62.300 -0.100 0.000 1.022 26 V CB -0.130 31.628 31.823 -0.109 0.000 0.641 26 V HN 0.052 8.198 8.190 -0.073 0.000 0.445 27 T N -1.937 112.482 114.554 -0.225 0.000 2.746 27 T HA -0.427 3.688 4.350 -0.393 0.000 0.267 27 T C 1.755 176.376 174.700 -0.131 0.000 1.039 27 T CA 4.444 66.366 62.100 -0.295 0.000 1.142 27 T CB -0.427 68.225 68.868 -0.360 0.000 0.866 27 T HN 0.130 8.244 8.240 -0.210 0.000 0.444 28 E N 3.130 123.278 120.200 -0.088 0.000 2.086 28 E HA -0.444 4.081 4.350 -0.038 -0.198 0.200 28 E C 2.278 178.857 176.600 -0.035 0.000 1.012 28 E CA 3.071 59.443 56.400 -0.047 0.000 0.812 28 E CB -0.202 29.477 29.700 -0.036 0.000 0.743 28 E HN -0.548 7.756 8.360 -0.094 0.000 0.453 29 A N -0.715 122.081 122.820 -0.039 0.000 1.877 29 A HA -0.154 4.453 4.320 -0.009 -0.293 0.216 29 A C 2.272 179.852 177.584 -0.007 0.000 1.186 29 A CA 3.023 55.049 52.037 -0.018 0.000 0.620 29 A CB -0.350 18.638 19.000 -0.019 0.000 0.822 29 A HN -0.050 8.072 8.150 -0.052 -0.003 0.443 30 V N -1.605 118.295 119.914 -0.023 0.000 2.370 30 V HA -0.610 3.524 4.120 0.024 0.000 0.252 30 V C 2.374 178.475 176.094 0.010 0.000 1.068 30 V CA 4.739 67.040 62.300 0.001 0.000 1.061 30 V CB -0.787 31.032 31.823 -0.006 0.000 0.656 30 V HN -0.509 7.582 8.190 -0.053 0.067 0.455 31 E N -0.036 120.158 120.200 -0.010 0.000 2.028 31 E HA -0.382 3.966 4.350 -0.003 0.000 0.191 31 E C 2.380 178.993 176.600 0.023 0.000 0.988 31 E CA 3.578 59.977 56.400 -0.001 0.000 0.799 31 E CB -0.276 29.416 29.700 -0.013 0.000 0.755 31 E HN -0.100 8.140 8.360 -0.027 0.103 0.447 32 C N -0.904 118.408 119.300 0.020 0.000 2.410 32 C HA -0.297 4.182 4.460 0.032 0.000 0.281 32 C C 2.497 177.517 174.990 0.050 0.000 1.318 32 C CA 4.096 63.132 59.018 0.031 0.000 1.776 32 C CB -1.623 26.130 27.740 0.021 0.000 1.942 32 C HN -0.016 8.155 8.230 0.008 0.064 0.508 33 L N 0.290 121.545 121.223 0.054 0.000 2.027 33 L HA -0.344 4.050 4.340 0.089 0.000 0.206 33 L C 2.427 179.344 176.870 0.078 0.000 1.074 33 L CA 3.224 58.109 54.840 0.075 0.000 0.745 33 L CB -0.791 41.312 42.059 0.074 0.000 0.898 33 L HN 0.136 8.257 8.230 0.041 0.133 0.433 34 L N -0.607 120.661 121.223 0.074 0.000 2.056 34 L HA -0.271 4.347 4.340 0.080 -0.230 0.207 34 L C 2.240 179.157 176.870 0.077 0.000 1.078 34 L CA 2.728 57.617 54.840 0.083 0.000 0.749 34 L CB 0.137 42.262 42.059 0.109 0.000 0.901 34 L HN -0.397 7.800 8.230 0.066 0.073 0.433 35 S N -0.229 115.512 115.700 0.067 0.000 2.348 35 S HA -0.334 4.172 4.470 0.061 0.000 0.221 35 S C 2.164 176.809 174.600 0.075 0.000 1.033 35 S CA 3.864 62.102 58.200 0.063 0.000 1.010 35 S CB -0.004 63.225 63.200 0.048 0.000 0.891 35 S HN 0.498 8.731 8.310 0.060 0.113 0.442 36 L N 1.133 122.403 121.223 0.079 0.000 2.017 36 L HA -0.223 4.172 4.340 0.091 0.000 0.208 36 L C 1.264 178.222 176.870 0.147 0.000 1.073 36 L CA 2.629 57.527 54.840 0.097 0.000 0.745 36 L CB -0.512 41.594 42.059 0.079 0.000 0.894 36 L HN 0.258 8.405 8.230 0.069 0.125 0.432 37 K N -1.116 119.372 120.400 0.146 0.000 2.063 37 K HA -0.337 4.151 4.320 0.280 0.000 0.208 37 K C 2.563 179.296 176.600 0.222 0.000 1.048 37 K CA 3.056 59.470 56.287 0.212 0.000 0.928 37 K CB -0.645 31.948 32.500 0.154 0.000 0.713 37 K HN -0.192 8.128 8.250 0.116 0.000 0.442 38 A N -0.630 122.272 122.820 0.136 0.000 1.940 38 A HA -0.200 4.174 4.320 0.089 0.000 0.219 38 A C 1.357 179.001 177.584 0.100 0.000 1.176 38 A CA 2.636 54.732 52.037 0.099 0.000 0.631 38 A CB -0.998 18.042 19.000 0.068 0.000 0.814 38 A HN -0.418 7.797 8.150 0.114 0.003 0.446 39 E N -2.005 118.265 120.200 0.115 0.000 2.107 39 E HA -0.185 4.204 4.350 0.065 0.000 0.191 39 E C 1.067 177.746 176.600 0.131 0.000 0.982 39 E CA 1.841 58.301 56.400 0.100 0.000 0.809 39 E CB -0.548 29.208 29.700 0.095 0.000 0.756 39 E HN -0.557 7.778 8.360 0.121 0.098 0.459 40 Y N 0.359 120.693 120.300 0.058 0.000 2.059 40 Y HA -0.381 4.204 4.550 0.058 0.000 0.244 40 Y C 0.914 176.853 175.900 0.066 0.000 1.072 40 Y CA 2.245 60.388 58.100 0.071 0.000 1.055 40 Y CB 0.599 39.126 38.460 0.111 0.000 0.971 40 Y HN -0.178 8.092 8.280 0.305 0.193 0.487 41 K N -2.186 118.106 120.400 -0.180 0.000 3.264 41 K HA -0.367 3.898 4.320 -0.157 -0.039 0.267 41 K C -0.359 175.965 176.600 -0.461 0.000 0.886 41 K CA 1.176 57.308 56.287 -0.258 0.000 0.665 41 K CB -1.060 31.399 32.500 -0.068 0.000 1.447 41 K HN -0.332 8.114 8.250 0.327 0.000 0.464 42 E N -3.322 116.292 120.200 -0.977 0.000 1.999 42 E HA -0.246 3.891 4.350 -0.356 0.000 0.194 42 E C -0.564 175.863 176.600 -0.288 0.000 0.995 42 E CA 2.299 58.361 56.400 -0.563 0.000 0.825 42 E CB 0.519 29.865 29.700 -0.590 0.000 0.777 42 E HN -0.033 7.045 8.360 -2.123 0.008 0.459 43 K N -7.462 112.805 120.400 -0.223 0.000 3.537 43 K HA 0.140 4.418 4.320 -0.070 0.000 0.147 43 K C -1.526 175.088 176.600 0.023 0.000 0.968 43 K CA 0.149 56.394 56.287 -0.070 0.000 0.879 43 K CB -0.109 32.366 32.500 -0.043 0.000 0.691 43 K HN -0.263 7.812 8.250 -0.293 0.000 0.416 44 T N -1.069 113.540 114.554 0.092 0.000 3.409 44 T HA 0.120 4.555 4.350 0.141 0.000 0.242 44 T C 0.067 174.866 174.700 0.165 0.000 1.000 44 T CA 0.644 62.868 62.100 0.207 0.000 1.180 44 T CB 0.377 69.501 68.868 0.426 0.000 1.210 44 T HN -0.289 7.975 8.240 0.040 0.000 0.373 45 G N -0.378 108.573 108.800 0.252 0.000 2.743 45 G HA2 0.018 3.922 3.960 -0.094 0.000 0.206 45 G HA3 0.018 3.792 3.960 -0.311 0.000 0.206 45 G C -1.264 173.639 174.900 0.005 0.000 1.115 45 G CA -0.097 44.985 45.100 -0.029 0.000 0.782 45 G HN -0.079 8.554 8.290 0.571 0.000 0.524 46 K N -1.420 119.047 120.400 0.111 0.000 6.691 46 K HA -0.372 3.956 4.320 0.013 0.000 0.741 46 K C -0.973 175.672 176.600 0.074 0.000 2.096 46 K CA 0.652 56.967 56.287 0.046 0.000 1.671 46 K CB -1.690 30.805 32.500 -0.008 0.000 1.891 46 K HN -0.403 7.973 8.250 0.210 0.000 0.314 47 E N -3.743 116.552 120.200 0.158 0.000 2.252 47 E HA -0.525 4.058 4.350 0.192 -0.118 0.199 47 E C -0.595 176.070 176.600 0.109 0.000 1.352 47 E CA 0.767 57.251 56.400 0.141 0.000 0.682 47 E CB -2.117 27.613 29.700 0.049 0.000 1.142 47 E HN 0.289 8.834 8.360 0.173 -0.082 0.367 48 Y N -0.619 119.779 120.300 0.163 0.000 2.993 48 Y HA -0.352 4.192 4.550 -0.010 0.000 0.340 48 Y C -0.861 174.929 175.900 -0.183 0.000 1.273 48 Y CA 1.869 59.932 58.100 -0.062 0.000 1.545 48 Y CB 0.717 38.955 38.460 -0.369 0.000 1.275 48 Y HN -0.712 7.931 8.280 0.605 0.000 0.617 49 V N 6.617 126.038 119.914 -0.820 0.000 2.334 49 V HA 0.168 4.156 4.120 -0.219 0.000 0.267 49 V C -1.613 174.304 176.094 -0.296 0.000 1.040 49 V CA -2.677 59.370 62.300 -0.422 0.000 0.866 49 V CB -0.801 30.773 31.823 -0.415 0.000 1.019 49 V HN 0.227 7.344 8.190 -1.788 0.000 0.468 50 P HA 0.168 4.514 4.420 -0.123 0.000 0.209 50 P C -0.589 176.763 177.300 0.086 0.000 1.185 50 P CA 0.525 63.634 63.100 0.016 0.000 0.902 50 P CB 1.109 32.895 31.700 0.143 0.000 0.750 51 G N -2.774 106.066 108.800 0.066 0.000 4.169 51 G HA2 -0.094 3.893 3.960 0.046 0.000 0.120 51 G HA3 -0.094 3.913 3.960 0.079 0.000 0.120 51 G C -0.184 174.747 174.900 0.052 0.000 1.133 51 G CA 0.158 45.295 45.100 0.061 0.000 1.098 51 G HN -0.176 8.148 8.290 0.056 0.000 0.379 52 L N 1.690 122.948 121.223 0.059 0.000 1.961 52 L HA -0.110 4.268 4.340 0.065 0.000 0.210 52 L C -0.374 176.539 176.870 0.072 0.000 1.072 52 L CA 1.332 56.210 54.840 0.062 0.000 0.749 52 L CB 0.121 42.209 42.059 0.049 0.000 0.889 52 L HN -0.274 7.994 8.230 0.064 0.000 0.432 53 E N -1.258 118.985 120.200 0.071 0.000 5.041 53 E HA -0.476 3.922 4.350 0.079 0.000 0.185 53 E C -0.925 175.763 176.600 0.146 0.000 1.775 53 E CA 0.571 57.020 56.400 0.083 0.000 1.128 53 E CB -1.873 27.857 29.700 0.049 0.000 1.025 53 E HN -0.223 8.176 8.360 0.065 0.000 0.332 54 H N 0.874 119.945 119.070 0.002 0.000 4.358 54 H HA -0.395 4.144 4.556 -0.027 0.000 0.268 54 H C -2.303 173.013 175.328 -0.021 0.000 0.606 54 H CA 1.329 57.355 56.048 -0.036 0.000 0.739 54 H CB 0.283 29.992 29.762 -0.089 0.000 1.122 54 H HN -0.040 8.303 8.280 0.104 0.000 0.308 55 H N 5.044 123.571 119.070 -0.905 0.000 3.038 55 H HA 0.147 4.457 4.556 -0.410 0.000 0.362 55 H C -1.692 173.225 175.328 -0.686 0.000 1.167 55 H CA -0.662 55.035 56.048 -0.585 0.000 1.197 55 H CB 1.986 31.606 29.762 -0.237 0.000 1.840 55 H HN 0.301 8.022 8.280 -0.932 0.000 0.540 56 H N 0.000 118.650 119.070 -0.699 0.000 0.000 56 H HA 0.000 4.429 4.556 -0.211 0.000 0.000 56 H CA 0.000 55.864 56.048 -0.307 0.000 0.000 56 H CB 0.000 29.628 29.762 -0.224 0.000 0.000 56 H HN 0.000 7.613 8.280 -1.112 0.000 0.000