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 1uub_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFcLEPPYTG PcRAAIIRYF YNAKAGLcQT FVYGGcRAKS NNFKSAEDcM DATA SEQUENCE RTcGGA 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 D HA 0.000 4.581 4.640 -0.098 0.000 0.175 1 D C 0.000 176.228 176.300 -0.120 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 41.038 40.800 0.396 0.000 0.688 2 F N -2.927 117.021 119.950 -0.003 0.000 2.876 2 F HA 0.282 4.847 4.527 0.065 0.000 0.344 2 F C -0.247 175.732 175.800 0.299 0.000 1.029 2 F CA 1.208 59.279 58.000 0.119 0.000 1.154 2 F CB 1.898 40.984 39.000 0.142 0.000 1.040 2 F HN 0.074 8.635 8.300 0.434 0.000 0.576 3 c N -4.039 114.829 118.600 0.447 0.000 4.272 3 c HA 0.262 5.357 4.570 0.785 -0.053 0.504 3 c C -0.977 173.378 174.090 0.443 0.000 1.555 3 c CA 0.156 56.803 56.329 0.531 0.000 2.276 3 c CB 1.230 43.945 42.510 0.342 0.000 3.414 3 c HN 0.013 8.456 8.230 0.355 0.000 0.636 4 L N -6.501 114.887 121.223 0.275 0.000 1.998 4 L HA 0.327 4.802 4.340 0.225 0.000 0.194 4 L C -0.534 176.397 176.870 0.102 0.000 1.198 4 L CA 1.002 55.958 54.840 0.192 0.000 1.134 4 L CB 0.095 42.243 42.059 0.149 0.000 2.366 4 L HN -0.489 7.880 8.230 0.231 0.000 0.504 5 E N 1.286 121.526 120.200 0.068 0.000 2.442 5 E HA -0.036 4.318 4.350 0.007 0.000 0.260 5 E C -1.761 174.772 176.600 -0.112 0.000 1.148 5 E CA -0.801 55.603 56.400 0.007 0.000 0.976 5 E CB -0.391 29.339 29.700 0.051 0.000 0.967 5 E HN -0.164 8.259 8.360 0.105 0.000 0.454 6 P HA 0.080 4.324 4.420 -0.292 0.000 0.259 6 P C -2.154 174.907 177.300 -0.399 0.000 1.211 6 P CA -0.915 62.024 63.100 -0.269 0.000 0.810 6 P CB -0.667 30.902 31.700 -0.217 0.000 0.815 7 P HA -0.090 3.842 4.420 -0.813 0.000 0.266 7 P C -1.092 176.015 177.300 -0.322 0.000 1.195 7 P CA -0.032 62.520 63.100 -0.913 0.000 0.768 7 P CB 0.628 31.128 31.700 -1.999 0.000 0.838 8 Y N 2.896 123.130 120.300 -0.110 0.000 2.584 8 Y HA -0.059 4.503 4.550 0.020 0.000 0.351 8 Y C 0.963 177.033 175.900 0.283 0.000 1.030 8 Y CA 0.353 58.520 58.100 0.110 0.000 1.332 8 Y CB -1.031 37.491 38.460 0.103 0.000 1.148 8 Y HN 0.541 9.005 8.280 0.306 0.000 0.528 9 T N -0.699 113.980 114.554 0.208 0.000 3.037 9 T HA 0.322 4.912 4.350 0.134 -0.159 0.251 9 T C 0.295 174.996 174.700 0.003 0.000 1.079 9 T CA -0.872 61.297 62.100 0.115 0.000 1.067 9 T CB 1.238 70.151 68.868 0.075 0.000 0.948 9 T HN -0.001 8.279 8.240 0.067 0.000 0.496 10 G N -0.269 108.541 108.800 0.016 0.000 4.574 10 G HA2 0.114 4.189 3.960 -0.047 0.000 0.236 10 G HA3 0.114 4.085 3.960 -0.097 -0.069 0.236 10 G C -2.125 172.782 174.900 0.012 0.000 1.733 10 G CA -0.696 44.384 45.100 -0.034 0.000 0.605 10 G HN -0.407 7.917 8.290 0.057 0.000 0.352 11 P HA 0.178 4.668 4.420 0.116 0.000 0.219 11 P C -1.455 175.881 177.300 0.060 0.000 1.154 11 P CA 0.485 63.662 63.100 0.128 0.000 0.826 11 P CB 0.517 32.379 31.700 0.270 0.000 0.795 12 c N -6.247 112.365 118.600 0.021 0.000 2.370 12 c HA 0.254 4.833 4.570 0.016 0.000 0.348 12 c C 0.413 174.479 174.090 -0.039 0.000 1.477 12 c CA -0.147 56.184 56.329 0.003 0.000 2.302 12 c CB 1.422 43.946 42.510 0.023 0.000 2.220 12 c HN -0.176 8.056 8.230 0.003 0.000 0.625 13 R N 0.506 120.945 120.500 -0.102 0.000 2.696 13 R HA 0.045 4.336 4.340 -0.082 0.000 0.218 13 R C 0.018 176.249 176.300 -0.114 0.000 1.202 13 R CA 0.215 56.239 56.100 -0.127 0.000 1.043 13 R CB 0.527 30.696 30.300 -0.219 0.000 1.292 13 R HN -0.243 7.927 8.270 -0.143 0.014 0.521 14 A N -0.254 122.494 122.820 -0.120 0.000 1.903 14 A HA -0.114 4.165 4.320 -0.068 0.000 0.217 14 A C -1.616 175.906 177.584 -0.103 0.000 1.387 14 A CA 2.053 54.036 52.037 -0.090 0.000 0.604 14 A CB 0.321 19.278 19.000 -0.071 0.000 1.043 14 A HN 0.255 8.325 8.150 -0.133 0.000 0.481 15 A N -2.869 119.878 122.820 -0.121 0.000 2.521 15 A HA 0.714 5.247 4.320 -0.136 -0.295 0.298 15 A C -1.541 175.975 177.584 -0.114 0.000 1.044 15 A CA 0.037 52.007 52.037 -0.111 0.000 0.911 15 A CB 1.552 20.517 19.000 -0.058 0.000 1.376 15 A HN -0.374 7.702 8.150 -0.123 0.000 0.392 16 I N 2.343 122.821 120.570 -0.153 0.000 2.646 16 I HA 0.290 4.419 4.170 -0.069 0.000 0.299 16 I C -1.572 174.493 176.117 -0.086 0.000 1.036 16 I CA -1.150 60.085 61.300 -0.108 0.000 1.074 16 I CB 4.058 41.987 38.000 -0.118 0.000 1.258 16 I HN 0.297 8.293 8.210 -0.202 0.092 0.430 17 I N 4.044 124.592 120.570 -0.036 0.000 2.957 17 I HA 0.186 4.263 4.170 -0.053 0.062 0.310 17 I C -1.831 174.295 176.117 0.015 0.000 1.063 17 I CA -1.775 59.520 61.300 -0.008 0.000 1.033 17 I CB 2.721 40.752 38.000 0.052 0.000 1.230 17 I HN 0.149 8.348 8.210 -0.018 0.000 0.447 18 R N -0.866 119.679 120.500 0.074 0.000 3.966 18 R HA 0.087 4.564 4.340 0.228 0.000 0.257 18 R C -2.330 174.227 176.300 0.429 0.000 0.915 18 R CA -0.609 55.596 56.100 0.176 0.000 0.729 18 R CB 1.812 32.128 30.300 0.027 0.000 1.851 18 R HN -0.104 8.335 8.270 0.097 -0.111 0.404 19 Y N -2.543 117.815 120.300 0.097 0.000 2.342 19 Y HA 0.490 5.374 4.550 0.170 -0.232 0.334 19 Y C -0.085 175.866 175.900 0.085 0.000 1.067 19 Y CA -2.338 55.872 58.100 0.183 0.000 1.128 19 Y CB 1.081 39.721 38.460 0.299 0.000 1.200 19 Y HN 0.032 8.406 8.280 0.333 0.106 0.464 20 F N 0.379 120.459 119.950 0.216 0.000 2.740 20 F HA 0.545 4.907 4.527 -0.605 -0.197 0.357 20 F C -2.077 173.969 175.800 0.411 0.000 1.141 20 F CA -4.068 53.938 58.000 0.009 0.000 1.044 20 F CB 3.679 42.575 39.000 -0.173 0.000 1.430 20 F HN 0.153 8.451 8.300 0.159 0.097 0.518 21 Y N 0.906 121.573 120.300 0.612 0.000 2.356 21 Y HA 0.205 4.847 4.550 0.153 0.000 0.334 21 Y C -1.245 174.833 175.900 0.297 0.000 0.958 21 Y CA -0.432 57.881 58.100 0.354 0.000 1.196 21 Y CB 1.341 40.063 38.460 0.437 0.000 1.137 21 Y HN 0.036 8.913 8.280 0.995 0.000 0.485 22 N N 7.721 126.269 118.700 -0.253 0.000 3.025 22 N HA 0.107 5.071 4.740 0.373 0.000 0.315 22 N C 0.361 175.787 175.510 -0.140 0.000 1.511 22 N CA -1.226 51.813 53.050 -0.018 0.000 1.097 22 N CB -0.140 38.222 38.487 -0.208 0.000 1.395 22 N HN 0.592 8.555 8.380 -0.565 0.079 0.511 23 A N 2.664 125.422 122.820 -0.104 0.000 2.304 23 A HA -0.167 3.970 4.320 -0.305 0.000 0.203 23 A C -0.578 177.000 177.584 -0.010 0.000 1.309 23 A CA 1.969 53.959 52.037 -0.077 0.000 0.814 23 A CB -1.393 17.760 19.000 0.255 0.000 0.744 23 A HN 0.459 8.582 8.150 0.074 0.072 0.521 24 K N -3.468 116.919 120.400 -0.023 0.000 2.412 24 K HA 0.040 4.363 4.320 0.004 0.000 0.201 24 K C 1.078 177.661 176.600 -0.029 0.000 1.275 24 K CA 0.264 56.548 56.287 -0.005 0.000 0.910 24 K CB 1.050 33.565 32.500 0.024 0.000 1.346 24 K HN 0.168 8.231 8.250 -0.039 0.164 0.490 25 A N 0.536 123.328 122.820 -0.047 0.000 1.844 25 A HA 0.075 4.373 4.320 -0.037 0.000 0.212 25 A C 1.086 178.621 177.584 -0.081 0.000 1.221 25 A CA 1.875 53.879 52.037 -0.055 0.000 0.607 25 A CB 0.747 19.715 19.000 -0.053 0.000 0.878 25 A HN -0.221 7.900 8.150 -0.047 0.000 0.451 26 G N -5.163 103.559 108.800 -0.129 0.000 4.399 26 G HA2 0.170 4.046 3.960 -0.138 0.000 0.268 26 G HA3 0.170 4.061 3.960 -0.114 0.000 0.268 26 G C -0.859 173.904 174.900 -0.228 0.000 1.038 26 G CA -0.117 44.895 45.100 -0.147 0.000 0.811 26 G HN -0.227 7.971 8.290 -0.152 0.000 0.408 27 L N -3.142 117.900 121.223 -0.302 0.000 6.453 27 L HA -0.446 3.692 4.340 -0.553 -0.129 0.053 27 L C 0.806 177.320 176.870 -0.593 0.000 2.386 27 L CA 2.088 56.594 54.840 -0.556 0.000 1.514 27 L CB -1.414 40.246 42.059 -0.666 0.000 2.896 27 L HN -0.464 7.627 8.230 -0.232 0.000 1.076 28 c N 2.515 120.781 118.600 -0.556 0.000 1.912 28 c HA -0.235 4.454 4.570 -0.178 -0.225 0.414 28 c C 0.364 174.167 174.090 -0.478 0.000 1.545 28 c CA 0.895 57.035 56.329 -0.314 0.000 1.468 28 c CB -2.841 39.617 42.510 -0.087 0.000 2.697 28 c HN 0.133 8.004 8.230 -0.599 0.000 0.597 29 Q N 5.962 125.334 119.800 -0.713 0.000 3.331 29 Q HA 0.366 4.325 4.340 -0.633 0.000 0.279 29 Q C -1.434 174.226 176.000 -0.567 0.000 1.025 29 Q CA -0.971 54.283 55.803 -0.914 0.000 0.743 29 Q CB 4.321 32.013 28.738 -1.743 0.000 2.725 29 Q HN 0.937 8.676 8.270 -0.648 0.142 0.380 30 T N -3.896 110.547 114.554 -0.185 0.000 2.889 30 T HA 0.643 5.333 4.350 0.348 -0.131 0.315 30 T C -1.035 174.104 174.700 0.733 0.000 1.291 30 T CA -1.797 60.490 62.100 0.312 0.000 1.028 30 T CB 2.765 71.706 68.868 0.121 0.000 1.235 30 T HN -0.298 7.776 8.240 -0.276 0.000 0.491 31 F N 0.369 120.465 119.950 0.243 0.000 3.014 31 F HA 0.005 4.585 4.527 0.088 0.000 0.437 31 F C -0.920 174.920 175.800 0.067 0.000 0.961 31 F CA 0.536 58.603 58.000 0.113 0.000 0.672 31 F CB -0.242 38.754 39.000 -0.007 0.000 1.667 31 F HN 0.243 8.668 8.300 0.387 0.108 0.479 32 V N 1.195 120.542 119.914 -0.945 0.000 0.670 32 V HA -0.524 2.974 4.120 -1.037 0.000 0.092 32 V C -1.562 173.782 176.094 -1.250 0.000 1.222 32 V CA 3.518 65.216 62.300 -1.002 0.000 3.193 32 V CB 0.193 31.845 31.823 -0.285 0.000 0.429 32 V HN -0.279 7.697 8.190 -0.356 0.000 0.411 33 Y N -7.258 112.587 120.300 -0.759 0.000 2.879 33 Y HA 0.155 4.772 4.550 -0.309 -0.253 0.385 33 Y C -2.574 173.227 175.900 -0.166 0.000 1.153 33 Y CA -0.921 56.949 58.100 -0.383 0.000 1.245 33 Y CB 1.468 39.750 38.460 -0.297 0.000 1.472 33 Y HN -0.651 7.414 8.280 -0.340 0.011 0.490 34 G N 0.139 108.659 108.800 -0.465 0.000 4.855 34 G HA2 0.152 4.147 3.960 -0.246 0.000 0.275 34 G HA3 0.152 3.739 3.960 -0.621 0.000 0.275 34 G C -1.810 172.804 174.900 -0.476 0.000 1.282 34 G CA -1.067 43.734 45.100 -0.498 0.000 0.930 34 G HN 0.298 8.487 8.290 -0.167 0.000 0.575 35 G N -1.741 106.513 108.800 -0.910 0.000 2.612 35 G HA2 -0.252 3.653 3.960 -0.151 0.000 0.686 35 G HA3 -0.252 3.584 3.960 -0.207 0.000 0.686 35 G C -1.452 173.552 174.900 0.174 0.000 1.274 35 G CA -0.794 44.150 45.100 -0.260 0.000 0.849 35 G HN -0.530 6.379 8.290 -2.301 0.000 0.595 36 c N -4.918 113.809 118.600 0.212 0.000 0.168 36 c HA -0.301 4.334 4.570 0.108 0.000 0.017 36 c C 0.908 175.104 174.090 0.177 0.000 0.171 36 c CA 0.106 56.536 56.329 0.170 0.000 0.499 36 c CB -0.448 42.135 42.510 0.121 0.000 3.212 36 c HN 0.198 8.518 8.230 0.149 0.000 1.118 37 R N 5.073 125.615 120.500 0.069 0.000 4.054 37 R HA -0.129 4.203 4.340 -0.013 0.000 0.227 37 R C -0.087 176.152 176.300 -0.103 0.000 1.902 37 R CA 0.240 56.336 56.100 -0.006 0.000 1.590 37 R CB -2.145 28.155 30.300 0.001 0.000 1.245 37 R HN 0.497 8.800 8.270 0.055 0.000 0.647 38 A N -1.084 121.585 122.820 -0.252 0.000 2.799 38 A HA -0.362 2.871 4.320 -1.812 0.000 0.274 38 A C -0.888 176.537 177.584 -0.266 0.000 1.393 38 A CA 0.826 52.384 52.037 -0.798 0.000 0.909 38 A CB -1.028 17.430 19.000 -0.903 0.000 1.012 38 A HN 0.072 8.066 8.150 -0.034 0.135 0.653 39 K N -4.056 116.315 120.400 -0.048 0.000 2.914 39 K HA -0.400 3.903 4.320 -0.027 0.000 0.253 39 K C 0.773 177.362 176.600 -0.018 0.000 0.986 39 K CA 0.549 56.813 56.287 -0.037 0.000 0.730 39 K CB -1.169 31.327 32.500 -0.006 0.000 1.228 39 K HN -0.080 8.096 8.250 -0.003 0.072 0.483 40 S N -2.979 112.765 115.700 0.074 0.000 1.973 40 S HA -0.541 4.004 4.470 0.125 0.000 0.209 40 S C -0.752 173.976 174.600 0.214 0.000 1.058 40 S CA 3.696 62.035 58.200 0.231 0.000 1.736 40 S CB -0.654 62.858 63.200 0.520 0.000 2.402 40 S HN 0.035 8.301 8.310 -0.001 0.043 0.569 41 N N 2.450 121.153 118.700 0.005 0.000 2.440 41 N HA -0.201 4.729 4.740 0.316 0.000 0.265 41 N C -1.717 173.728 175.510 -0.109 0.000 1.239 41 N CA 1.327 54.345 53.050 -0.054 0.000 0.909 41 N CB 0.046 38.251 38.487 -0.470 0.000 1.066 41 N HN 0.180 8.217 8.380 -0.438 0.081 0.474 42 N N 5.908 124.527 118.700 -0.134 0.000 3.354 42 N HA 0.019 4.603 4.740 -0.259 0.000 0.196 42 N C -2.446 173.166 175.510 0.170 0.000 1.486 42 N CA 0.009 52.991 53.050 -0.113 0.000 0.768 42 N CB 0.534 38.960 38.487 -0.101 0.000 1.625 42 N HN 0.030 8.454 8.380 0.075 0.000 0.636 43 F N 1.957 122.006 119.950 0.165 0.000 2.525 43 F HA 0.341 4.913 4.527 0.075 0.000 0.346 43 F C -0.284 175.511 175.800 -0.007 0.000 1.072 43 F CA -2.956 55.121 58.000 0.129 0.000 1.033 43 F CB 1.780 40.928 39.000 0.247 0.000 1.324 43 F HN 0.336 8.478 8.300 -0.263 0.000 0.491 44 K N -1.929 118.479 120.400 0.015 0.000 2.608 44 K HA 0.056 3.927 4.320 -0.749 0.000 0.214 44 K C -1.325 174.819 176.600 -0.760 0.000 1.469 44 K CA -0.348 55.651 56.287 -0.479 0.000 1.012 44 K CB 1.425 33.792 32.500 -0.223 0.000 1.211 44 K HN 0.413 8.883 8.250 0.141 -0.135 0.627 45 S N -3.237 112.309 115.700 -0.256 0.000 2.755 45 S HA 0.200 4.684 4.470 0.023 0.000 0.286 45 S C -0.834 173.883 174.600 0.196 0.000 1.207 45 S CA -0.623 57.571 58.200 -0.012 0.000 0.892 45 S CB 1.420 64.603 63.200 -0.030 0.000 1.240 45 S HN -0.918 7.432 8.310 -0.014 -0.048 0.525 46 A N 1.500 124.410 122.820 0.150 0.000 1.929 46 A HA -0.075 4.342 4.320 0.162 0.000 0.216 46 A C 1.558 179.174 177.584 0.053 0.000 1.176 46 A CA 2.717 54.825 52.037 0.119 0.000 0.628 46 A CB -0.545 18.508 19.000 0.088 0.000 0.816 46 A HN 0.428 8.650 8.150 0.120 0.000 0.444 47 E N -2.514 117.702 120.200 0.027 0.000 2.077 47 E HA -0.367 3.977 4.350 -0.011 0.000 0.193 47 E C 1.387 177.960 176.600 -0.044 0.000 0.989 47 E CA 2.714 59.109 56.400 -0.007 0.000 0.800 47 E CB -1.249 28.448 29.700 -0.004 0.000 0.746 47 E HN 0.464 8.845 8.360 0.035 0.000 0.452 48 D N 0.652 121.034 120.400 -0.031 0.000 2.078 48 D HA -0.225 4.384 4.640 -0.052 0.000 0.193 48 D C 1.952 178.030 176.300 -0.370 0.000 0.990 48 D CA 3.424 57.384 54.000 -0.067 0.000 0.827 48 D CB -0.375 40.478 40.800 0.089 0.000 0.975 48 D HN -0.018 8.357 8.370 0.008 0.000 0.451 49 c N 0.396 118.795 118.600 -0.335 0.000 2.403 49 c HA -0.407 3.079 4.570 -1.808 0.000 0.277 49 c C 2.085 175.911 174.090 -0.441 0.000 1.248 49 c CA 3.703 59.680 56.329 -0.587 0.000 1.762 49 c CB -1.406 41.188 42.510 0.141 0.000 2.014 49 c HN -0.339 7.881 8.230 -0.017 0.000 0.486 50 M N -0.657 118.822 119.600 -0.203 0.000 2.123 50 M HA -0.371 4.100 4.480 -0.133 -0.070 0.263 50 M C 2.304 178.485 176.300 -0.198 0.000 1.069 50 M CA 4.503 59.714 55.300 -0.148 0.000 1.133 50 M CB -0.028 32.541 32.600 -0.052 0.000 1.356 50 M HN -0.061 8.131 8.290 -0.130 0.020 0.415 51 R N -2.388 118.003 120.500 -0.181 0.000 2.127 51 R HA -0.211 4.068 4.340 -0.102 0.000 0.238 51 R C 1.708 177.917 176.300 -0.152 0.000 1.134 51 R CA 2.294 58.313 56.100 -0.135 0.000 0.975 51 R CB -1.042 29.205 30.300 -0.088 0.000 0.865 51 R HN -0.118 8.050 8.270 -0.171 0.000 0.447 52 T N -0.924 113.476 114.554 -0.256 0.000 2.814 52 T HA -0.009 4.311 4.350 -0.049 0.000 0.254 52 T C 0.770 175.366 174.700 -0.173 0.000 1.037 52 T CA 3.006 65.010 62.100 -0.159 0.000 1.143 52 T CB 0.840 69.643 68.868 -0.108 0.000 0.866 52 T HN -0.602 7.371 8.240 -0.401 0.026 0.431 53 c N -1.335 117.046 118.600 -0.365 0.000 3.865 53 c HA 0.313 4.709 4.570 -0.290 0.000 0.297 53 c C 0.777 174.395 174.090 -0.787 0.000 1.758 53 c CA -0.412 55.628 56.329 -0.482 0.000 1.778 53 c CB -0.121 42.121 42.510 -0.448 0.000 3.158 53 c HN -0.262 7.659 8.230 -0.516 0.000 0.598 54 G N 0.818 109.280 108.800 -0.563 0.000 2.404 54 G HA2 0.010 3.908 3.960 -0.104 0.000 0.213 54 G HA3 0.010 3.798 3.960 -0.287 0.000 0.213 54 G C -0.023 174.805 174.900 -0.119 0.000 1.189 54 G CA 1.292 46.228 45.100 -0.273 0.000 0.796 54 G HN -0.363 7.555 8.290 -0.447 0.104 0.532 55 G N 0.541 109.272 108.800 -0.114 0.000 4.956 55 G HA2 0.319 4.252 3.960 -0.045 0.000 0.290 55 G HA3 0.319 4.252 3.960 -0.046 0.000 0.290 55 G C -1.851 173.007 174.900 -0.071 0.000 1.352 55 G CA -0.811 44.250 45.100 -0.065 0.000 0.983 55 G HN -0.020 8.065 8.290 -0.145 0.118 0.581 56 A N 0.000 122.767 122.820 -0.088 0.000 0.000 56 A HA 0.000 4.282 4.320 -0.063 0.000 0.000 56 A CA 0.000 51.993 52.037 -0.073 0.000 0.000 56 A CB 0.000 18.946 19.000 -0.090 0.000 0.000 56 A HN 0.000 8.083 8.150 -0.112 0.000 0.000