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 2oed_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLVINGK TLKGETTTKA VDAETAEKAF KQYANDNGVD GVWTYDDATK DATA SEQUENCE TFTVTE 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 4.420 4.480 -0.100 0.000 0.227 1 M C 0.000 176.216 176.300 -0.141 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 1 M CB 0.000 32.433 32.600 -0.279 0.000 1.302 2 Q N -0.036 119.658 119.800 -0.178 0.000 2.274 2 Q HA 0.319 4.822 4.340 0.063 -0.125 0.256 2 Q C -0.786 175.122 176.000 -0.154 0.000 0.927 2 Q CA -0.349 55.419 55.803 -0.058 0.000 0.939 2 Q CB 0.356 29.090 28.738 -0.008 0.000 1.201 2 Q HN 0.245 8.407 8.270 -0.179 0.000 0.426 3 Y N 4.512 124.937 120.300 0.208 0.000 2.487 3 Y HA 0.273 5.167 4.550 0.343 -0.138 0.337 3 Y C -0.781 175.386 175.900 0.446 0.000 1.076 3 Y CA -1.109 57.217 58.100 0.377 0.000 1.115 3 Y CB 3.609 42.377 38.460 0.514 0.000 1.235 3 Y HN 0.856 9.364 8.280 0.379 0.000 0.468 4 K N 1.017 121.760 120.400 0.573 0.000 2.259 4 K HA 0.578 5.191 4.320 0.292 -0.118 0.249 4 K C -2.450 174.241 176.600 0.151 0.000 0.942 4 K CA -1.879 54.596 56.287 0.313 0.000 0.816 4 K CB 4.148 36.748 32.500 0.167 0.000 1.155 4 K HN 0.358 8.970 8.250 0.605 0.000 0.428 5 L N 5.673 126.755 121.223 -0.235 0.000 2.356 5 L HA 0.644 4.982 4.340 -0.294 -0.175 0.277 5 L C -2.429 174.306 176.870 -0.225 0.000 0.996 5 L CA -1.279 53.263 54.840 -0.496 0.000 0.822 5 L CB 3.630 44.941 42.059 -1.246 0.000 1.256 5 L HN 0.748 8.884 8.230 -0.157 0.000 0.413 6 V N 7.919 127.751 119.914 -0.136 0.000 2.370 6 V HA 0.292 4.496 4.120 -0.078 -0.131 0.283 6 V C -1.478 174.536 176.094 -0.133 0.000 1.023 6 V CA -0.736 61.507 62.300 -0.095 0.000 0.857 6 V CB 1.478 33.268 31.823 -0.054 0.000 0.985 6 V HN 0.761 8.890 8.190 -0.102 0.000 0.443 7 I N 7.680 128.189 120.570 -0.101 0.000 2.330 7 I HA 0.231 4.293 4.170 -0.181 0.000 0.289 7 I C -1.567 174.498 176.117 -0.085 0.000 1.001 7 I CA -0.877 60.358 61.300 -0.108 0.000 1.193 7 I CB 1.112 39.092 38.000 -0.033 0.000 1.345 7 I HN 0.910 9.079 8.210 -0.068 0.000 0.461 8 N N 8.365 126.998 118.700 -0.111 0.000 3.112 8 N HA 0.360 5.064 4.740 -0.060 0.000 0.270 8 N C -0.772 174.690 175.510 -0.081 0.000 1.385 8 N CA -0.671 52.330 53.050 -0.082 0.000 0.986 8 N CB 0.205 38.645 38.487 -0.078 0.000 1.261 8 N HN 0.690 8.975 8.380 -0.158 0.000 0.495 9 G N -0.251 108.509 108.800 -0.067 0.000 2.522 9 G HA2 0.283 4.240 3.960 -0.070 0.000 0.304 9 G HA3 0.283 4.279 3.960 -0.056 -0.069 0.304 9 G C -0.653 174.222 174.900 -0.042 0.000 1.210 9 G CA -1.348 43.716 45.100 -0.059 0.000 0.960 9 G HN -0.006 8.251 8.290 -0.057 0.000 0.497 10 K N -1.128 119.250 120.400 -0.035 0.000 2.057 10 K HA -0.238 4.067 4.320 -0.025 0.000 0.207 10 K C 1.289 177.876 176.600 -0.022 0.000 1.049 10 K CA 3.814 60.086 56.287 -0.026 0.000 0.931 10 K CB 0.316 32.804 32.500 -0.021 0.000 0.714 10 K HN 0.502 9.123 8.250 -0.037 -0.393 0.440 11 T N -4.775 109.765 114.554 -0.023 0.000 2.987 11 T HA 0.116 4.456 4.350 -0.016 0.000 0.248 11 T C -1.083 173.606 174.700 -0.019 0.000 0.997 11 T CA 1.119 63.207 62.100 -0.019 0.000 1.013 11 T CB 1.403 70.260 68.868 -0.018 0.000 1.077 11 T HN -0.291 7.922 8.240 -0.027 0.010 0.483 12 L N 2.606 123.814 121.223 -0.024 0.000 2.296 12 L HA 0.320 4.652 4.340 -0.012 0.000 0.286 12 L C -2.470 174.390 176.870 -0.018 0.000 1.023 12 L CA -0.531 54.297 54.840 -0.019 0.000 0.812 12 L CB 1.403 43.445 42.059 -0.028 0.000 1.223 12 L HN -0.127 8.085 8.230 -0.030 0.000 0.421 13 K N 4.252 124.647 120.400 -0.009 0.000 2.468 13 K HA 0.832 5.345 4.320 -0.023 -0.207 0.252 13 K C -0.777 175.823 176.600 -0.001 0.000 0.932 13 K CA -1.177 55.103 56.287 -0.013 0.000 0.794 13 K CB 3.110 35.600 32.500 -0.016 0.000 1.241 13 K HN 0.254 8.502 8.250 -0.004 0.000 0.428 14 G N 2.795 111.593 108.800 -0.004 0.000 2.404 14 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.253 14 G HA3 -0.072 3.898 3.960 0.018 0.000 0.253 14 G C -2.999 171.897 174.900 -0.007 0.000 1.253 14 G CA 0.783 45.885 45.100 0.003 0.000 0.917 14 G HN 0.323 8.603 8.290 -0.016 0.000 0.480 15 E N -0.362 119.838 120.200 -0.001 0.000 2.390 15 E HA 0.916 5.427 4.350 -0.049 -0.191 0.277 15 E C -1.031 175.557 176.600 -0.021 0.000 0.939 15 E CA -1.024 55.363 56.400 -0.023 0.000 0.769 15 E CB 4.425 34.117 29.700 -0.014 0.000 1.251 15 E HN 0.074 8.441 8.360 0.012 0.000 0.450 16 T N 0.762 115.275 114.554 -0.070 0.000 2.787 16 T HA 0.496 4.838 4.350 -0.014 0.000 0.297 16 T C -2.324 172.372 174.700 -0.008 0.000 1.221 16 T CA -1.823 60.237 62.100 -0.066 0.000 1.006 16 T CB 0.960 69.715 68.868 -0.189 0.000 1.328 16 T HN 0.533 8.706 8.240 -0.111 0.000 0.509 17 T N 0.203 114.809 114.554 0.087 0.000 2.883 17 T HA 0.889 5.575 4.350 0.357 -0.121 0.296 17 T C -1.570 173.280 174.700 0.249 0.000 1.117 17 T CA -1.743 60.495 62.100 0.230 0.000 1.006 17 T CB 3.179 72.136 68.868 0.148 0.000 1.191 17 T HN -0.027 8.242 8.240 0.048 0.000 0.508 18 T N -0.252 114.460 114.554 0.264 0.000 2.889 18 T HA 0.315 4.681 4.350 0.027 0.000 0.315 18 T C -2.227 172.528 174.700 0.092 0.000 1.291 18 T CA -0.909 61.213 62.100 0.037 0.000 1.028 18 T CB 1.549 70.220 68.868 -0.329 0.000 1.235 18 T HN 0.518 8.992 8.240 0.391 0.000 0.491 19 K N 4.464 124.890 120.400 0.043 0.000 2.182 19 K HA 0.760 5.355 4.320 0.172 -0.172 0.262 19 K C -0.692 175.951 176.600 0.073 0.000 0.957 19 K CA -1.779 54.565 56.287 0.096 0.000 0.842 19 K CB 1.335 33.866 32.500 0.052 0.000 1.099 19 K HN 0.104 8.351 8.250 -0.003 0.000 0.438 20 A N 3.245 126.174 122.820 0.181 0.000 2.606 20 A HA 0.369 4.698 4.320 0.015 0.000 0.293 20 A C -1.883 175.805 177.584 0.173 0.000 1.082 20 A CA -0.579 51.511 52.037 0.088 0.000 0.685 20 A CB 2.931 21.878 19.000 -0.087 0.000 1.284 20 A HN 0.338 8.674 8.150 0.311 0.000 0.408 21 V N -5.412 114.546 119.914 0.074 0.000 2.871 21 V HA -0.045 4.134 4.120 0.097 0.000 0.256 21 V C -0.981 175.180 176.094 0.111 0.000 1.082 21 V CA 1.793 64.142 62.300 0.082 0.000 1.105 21 V CB 0.180 32.022 31.823 0.031 0.000 0.713 21 V HN 0.405 8.605 8.190 0.017 0.000 0.473 22 D N -5.256 115.183 120.400 0.064 0.000 2.615 22 D HA 0.106 4.851 4.640 0.175 0.000 0.267 22 D C -0.581 175.623 176.300 -0.162 0.000 1.236 22 D CA -1.481 52.547 54.000 0.046 0.000 0.839 22 D CB 1.879 42.682 40.800 0.005 0.000 1.380 22 D HN -0.977 7.360 8.370 0.000 0.033 0.433 23 A N -0.817 121.908 122.820 -0.159 0.000 1.930 23 A HA -0.314 3.506 4.320 -0.834 0.000 0.217 23 A C 1.121 178.523 177.584 -0.304 0.000 1.175 23 A CA 3.057 54.860 52.037 -0.391 0.000 0.627 23 A CB -0.244 18.559 19.000 -0.327 0.000 0.815 23 A HN 0.496 8.644 8.150 -0.003 0.000 0.443 24 E N -1.088 118.991 120.200 -0.201 0.000 2.106 24 E HA -0.318 3.926 4.350 -0.177 0.000 0.192 24 E C 1.618 178.083 176.600 -0.225 0.000 0.984 24 E CA 2.630 58.922 56.400 -0.179 0.000 0.806 24 E CB -1.357 28.272 29.700 -0.118 0.000 0.750 24 E HN 0.015 8.319 8.360 -0.149 -0.034 0.458 25 T N 1.900 116.317 114.554 -0.229 0.000 2.821 25 T HA -0.325 3.904 4.350 -0.202 0.000 0.267 25 T C 1.761 176.244 174.700 -0.361 0.000 1.046 25 T CA 4.466 66.424 62.100 -0.238 0.000 1.139 25 T CB -0.257 68.506 68.868 -0.175 0.000 0.871 25 T HN 0.282 8.759 8.240 -0.205 -0.360 0.454 26 A N 1.336 123.855 122.820 -0.502 0.000 1.898 26 A HA -0.312 3.566 4.320 -0.737 0.000 0.216 26 A C 1.198 178.295 177.584 -0.811 0.000 1.181 26 A CA 3.268 54.856 52.037 -0.749 0.000 0.620 26 A CB -0.986 17.435 19.000 -0.964 0.000 0.819 26 A HN -0.393 7.382 8.150 -0.496 0.077 0.442 27 E N -1.117 118.708 120.200 -0.626 0.000 2.058 27 E HA -0.410 3.407 4.350 -0.889 0.000 0.194 27 E C 2.242 178.573 176.600 -0.448 0.000 0.997 27 E CA 3.448 59.483 56.400 -0.608 0.000 0.801 27 E CB -0.175 29.314 29.700 -0.352 0.000 0.746 27 E HN 0.145 8.217 8.360 -0.479 0.000 0.450 28 K N -1.349 118.844 120.400 -0.346 0.000 2.057 28 K HA -0.316 3.863 4.320 -0.235 0.000 0.207 28 K C 2.400 178.866 176.600 -0.222 0.000 1.049 28 K CA 3.079 59.216 56.287 -0.251 0.000 0.931 28 K CB -0.221 32.162 32.500 -0.195 0.000 0.714 28 K HN -0.421 7.629 8.250 -0.334 0.000 0.440 29 A N -0.261 122.379 122.820 -0.300 0.000 1.902 29 A HA -0.178 4.055 4.320 -0.145 0.000 0.217 29 A C 2.396 179.912 177.584 -0.114 0.000 1.181 29 A CA 3.019 54.902 52.037 -0.257 0.000 0.623 29 A CB -0.721 18.036 19.000 -0.406 0.000 0.818 29 A HN -0.477 7.360 8.150 -0.388 0.080 0.443 30 F N -2.427 117.418 119.950 -0.175 0.000 2.206 30 F HA -0.231 4.329 4.527 0.055 0.000 0.298 30 F C 2.245 178.105 175.800 0.099 0.000 1.090 30 F CA 1.648 59.626 58.000 -0.037 0.000 1.323 30 F CB -0.683 38.219 39.000 -0.163 0.000 1.028 30 F HN 0.087 8.109 8.300 -0.464 0.000 0.492 31 K N -1.378 119.027 120.400 0.009 0.000 2.097 31 K HA -0.357 3.988 4.320 0.041 0.000 0.205 31 K C 2.431 179.080 176.600 0.082 0.000 1.050 31 K CA 3.403 59.655 56.287 -0.058 0.000 0.938 31 K CB -0.661 31.666 32.500 -0.289 0.000 0.718 31 K HN 0.428 8.475 8.250 -0.163 0.106 0.442 32 Q N -0.087 119.751 119.800 0.064 0.000 2.079 32 Q HA -0.264 4.101 4.340 0.041 0.000 0.200 32 Q C 1.797 177.885 176.000 0.147 0.000 0.974 32 Q CA 2.745 58.591 55.803 0.072 0.000 0.840 32 Q CB -0.571 28.187 28.738 0.033 0.000 0.898 32 Q HN -0.214 8.063 8.270 0.012 0.000 0.430 33 Y N 1.237 121.595 120.300 0.097 0.000 2.128 33 Y HA -0.431 4.172 4.550 0.089 0.000 0.284 33 Y C 1.405 177.383 175.900 0.130 0.000 1.154 33 Y CA 3.251 61.427 58.100 0.127 0.000 1.149 33 Y CB -0.148 38.436 38.460 0.206 0.000 0.976 33 Y HN -0.236 8.183 8.280 0.344 0.067 0.505 34 A N -2.252 120.714 122.820 0.242 0.000 1.877 34 A HA -0.455 3.825 4.320 -0.067 0.000 0.216 34 A C 2.164 179.764 177.584 0.027 0.000 1.186 34 A CA 3.170 55.283 52.037 0.127 0.000 0.620 34 A CB -0.828 18.429 19.000 0.429 0.000 0.822 34 A HN 0.395 8.835 8.150 0.484 0.000 0.443 35 N N -1.292 117.449 118.700 0.068 0.000 2.120 35 N HA -0.259 4.503 4.740 0.036 0.000 0.188 35 N C 2.778 178.275 175.510 -0.022 0.000 1.024 35 N CA 2.463 55.531 53.050 0.029 0.000 0.852 35 N CB -0.585 37.921 38.487 0.032 0.000 1.003 35 N HN -0.188 8.261 8.380 0.115 0.000 0.424 36 D N 0.438 120.812 120.400 -0.044 0.000 2.218 36 D HA -0.155 4.461 4.640 -0.039 0.000 0.204 36 D C 1.144 177.376 176.300 -0.114 0.000 0.976 36 D CA 2.710 56.670 54.000 -0.066 0.000 0.853 36 D CB -0.442 40.327 40.800 -0.052 0.000 0.939 36 D HN 0.283 8.641 8.370 -0.020 0.000 0.481 37 N N -4.348 114.237 118.700 -0.191 0.000 2.235 37 N HA 0.119 4.765 4.740 -0.157 0.000 0.209 37 N C 0.331 175.770 175.510 -0.119 0.000 1.122 37 N CA -0.031 52.897 53.050 -0.203 0.000 0.845 37 N CB 0.744 39.001 38.487 -0.383 0.000 1.004 37 N HN -0.645 7.462 8.380 -0.217 0.142 0.499 38 G N -0.296 108.460 108.800 -0.074 0.000 2.160 38 G HA2 -0.377 3.570 3.960 -0.022 0.000 0.251 38 G HA3 -0.377 3.560 3.960 -0.039 0.000 0.251 38 G C -0.671 174.213 174.900 -0.027 0.000 1.008 38 G CA 0.619 45.697 45.100 -0.038 0.000 0.724 38 G HN -0.282 7.779 8.290 -0.069 0.187 0.514 39 V N 0.598 120.497 119.914 -0.025 0.000 2.432 39 V HA -0.183 4.099 4.120 -0.022 -0.176 0.275 39 V C -1.104 175.018 176.094 0.047 0.000 1.043 39 V CA -0.027 62.267 62.300 -0.009 0.000 0.925 39 V CB 0.767 32.571 31.823 -0.032 0.000 0.985 39 V HN -0.260 7.872 8.190 -0.040 0.034 0.466 40 D N 7.658 128.079 120.400 0.036 0.000 2.408 40 D HA 0.236 4.957 4.640 0.135 0.000 0.261 40 D C -0.972 175.360 176.300 0.052 0.000 1.190 40 D CA -1.046 52.999 54.000 0.075 0.000 0.910 40 D CB 1.147 41.979 40.800 0.054 0.000 1.097 40 D HN -0.107 8.571 8.370 0.007 -0.304 0.522 41 G N 0.350 109.188 108.800 0.062 0.000 3.086 41 G HA2 0.648 4.597 3.960 0.003 0.000 0.282 41 G HA3 0.648 4.569 3.960 -0.124 -0.035 0.282 41 G C -1.970 172.965 174.900 0.059 0.000 1.343 41 G CA -0.934 44.157 45.100 -0.015 0.000 0.895 41 G HN -0.402 7.973 8.290 0.140 0.000 0.557 42 V N -4.823 115.084 119.914 -0.011 0.000 2.630 42 V HA 0.514 4.805 4.120 0.285 0.000 0.305 42 V C -1.134 174.971 176.094 0.018 0.000 1.046 42 V CA -1.478 60.894 62.300 0.120 0.000 0.934 42 V CB 2.173 34.049 31.823 0.088 0.000 1.003 42 V HN -0.049 8.098 8.190 -0.071 0.000 0.451 43 W N 2.673 124.023 121.300 0.083 0.000 2.627 43 W HA 0.969 5.939 4.660 0.127 -0.233 0.339 43 W C 0.179 176.777 176.519 0.131 0.000 1.058 43 W CA -1.516 55.905 57.345 0.126 0.000 1.223 43 W CB 2.464 32.024 29.460 0.166 0.000 1.389 43 W HN 0.089 8.613 8.180 0.573 0.000 0.541 44 T N -1.613 113.163 114.554 0.371 0.000 2.901 44 T HA 0.372 4.880 4.350 0.264 0.000 0.293 44 T C -2.510 172.382 174.700 0.320 0.000 1.084 44 T CA -1.704 60.557 62.100 0.268 0.000 1.008 44 T CB 2.493 71.432 68.868 0.118 0.000 1.170 44 T HN 0.618 9.056 8.240 0.329 0.000 0.509 45 Y N 2.663 122.975 120.300 0.019 0.000 2.421 45 Y HA 0.479 4.984 4.550 -0.343 -0.160 0.339 45 Y C -2.122 173.686 175.900 -0.154 0.000 0.996 45 Y CA -0.988 56.976 58.100 -0.226 0.000 1.046 45 Y CB 3.490 41.724 38.460 -0.377 0.000 1.226 45 Y HN 0.140 8.531 8.280 0.184 0.000 0.445 46 D N 8.198 128.029 120.400 -0.948 0.000 2.453 46 D HA 0.191 4.526 4.640 -0.507 0.000 0.238 46 D C -0.809 174.880 176.300 -1.019 0.000 1.088 46 D CA -1.530 52.042 54.000 -0.712 0.000 0.854 46 D CB 2.044 42.634 40.800 -0.350 0.000 1.076 46 D HN 0.066 7.895 8.370 -0.903 0.000 0.533 47 D N 7.579 127.488 120.400 -0.818 0.000 2.218 47 D HA -0.267 4.053 4.640 -0.533 0.000 0.204 47 D C 1.026 177.199 176.300 -0.212 0.000 0.976 47 D CA 2.551 56.282 54.000 -0.448 0.000 0.853 47 D CB 0.366 41.119 40.800 -0.079 0.000 0.939 47 D HN 0.523 8.541 8.370 -0.588 0.000 0.481 48 A N -2.105 120.598 122.820 -0.196 0.000 1.969 48 A HA -0.068 4.205 4.320 -0.077 0.000 0.218 48 A C 1.089 178.611 177.584 -0.104 0.000 1.169 48 A CA 2.606 54.575 52.037 -0.113 0.000 0.635 48 A CB -0.289 18.654 19.000 -0.095 0.000 0.810 48 A HN 0.195 8.461 8.150 -0.227 -0.252 0.445 49 T N -8.526 105.944 114.554 -0.140 0.000 3.044 49 T HA 0.078 4.388 4.350 -0.066 0.000 0.260 49 T C -0.123 174.538 174.700 -0.065 0.000 1.019 49 T CA -0.854 61.191 62.100 -0.091 0.000 0.921 49 T CB 1.135 69.955 68.868 -0.080 0.000 1.053 49 T HN -0.748 7.543 8.240 -0.204 -0.174 0.533 50 K N -2.874 117.475 120.400 -0.086 0.000 3.077 50 K HA -0.440 4.027 4.320 0.244 0.000 0.264 50 K C -1.899 174.866 176.600 0.274 0.000 1.008 50 K CA 0.748 57.112 56.287 0.127 0.000 0.740 50 K CB -3.056 29.434 32.500 -0.016 0.000 1.273 50 K HN -0.184 7.795 8.250 -0.183 0.161 0.477 51 T N 0.141 114.728 114.554 0.056 0.000 2.824 51 T HA 0.653 5.377 4.350 0.335 -0.173 0.282 51 T C -1.166 173.600 174.700 0.111 0.000 0.993 51 T CA 0.017 62.207 62.100 0.150 0.000 0.967 51 T CB 2.292 71.184 68.868 0.041 0.000 0.960 51 T HN -0.749 7.361 8.240 -0.206 0.006 0.441 52 F N 6.586 126.713 119.950 0.295 0.000 2.425 52 F HA 0.738 5.717 4.527 0.416 -0.203 0.331 52 F C -0.140 175.696 175.800 0.059 0.000 1.085 52 F CA -1.403 56.782 58.000 0.308 0.000 1.028 52 F CB 3.046 42.281 39.000 0.392 0.000 1.177 52 F HN 0.914 9.562 8.300 0.580 0.000 0.487 53 T N 3.325 118.003 114.554 0.208 0.000 2.886 53 T HA 0.668 5.167 4.350 -0.084 -0.199 0.292 53 T C -1.792 172.759 174.700 -0.248 0.000 1.012 53 T CA -0.528 61.550 62.100 -0.037 0.000 0.982 53 T CB 2.666 71.519 68.868 -0.025 0.000 1.018 53 T HN 0.434 8.857 8.240 0.306 0.000 0.451 54 V N 5.988 125.622 119.914 -0.467 0.000 2.531 54 V HA 0.862 4.712 4.120 -0.814 -0.219 0.301 54 V C -2.765 173.094 176.094 -0.392 0.000 1.034 54 V CA -2.793 59.056 62.300 -0.751 0.000 0.865 54 V CB 2.891 33.939 31.823 -1.291 0.000 0.995 54 V HN 0.663 8.641 8.190 -0.353 0.000 0.424 55 T N 9.357 123.732 114.554 -0.298 0.000 2.848 55 T HA 0.624 5.087 4.350 -0.151 -0.204 0.285 55 T C -0.924 173.703 174.700 -0.121 0.000 0.995 55 T CA -2.543 59.459 62.100 -0.164 0.000 0.970 55 T CB 1.559 70.366 68.868 -0.101 0.000 0.976 55 T HN 0.439 8.481 8.240 -0.330 0.000 0.441 56 E N 0.000 120.147 120.200 -0.089 0.000 0.000 56 E HA 0.000 4.323 4.350 -0.046 0.000 0.000 56 E CA 0.000 56.368 56.400 -0.053 0.000 0.000 56 E CB 0.000 29.673 29.700 -0.046 0.000 0.000 56 E HN 0.000 8.306 8.360 -0.090 0.000 0.000