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 1dp3_13_A DATA FIRST_RESID 2 DATA SEQUENCE AKVQAYVSDE IVYKINKIVE RRRAEGAKST DVSFSSISTM LLELGLRVYE DATA SEQUENCE AQMER 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 2 A HA 0.000 4.301 4.320 -0.032 0.000 0.244 2 A C 0.000 177.563 177.584 -0.035 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.031 0.000 0.836 2 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 K N 1.979 122.358 120.400 -0.034 0.000 3.101 3 K HA 0.169 4.471 4.320 -0.030 0.000 0.229 3 K C -0.768 175.805 176.600 -0.044 0.000 1.232 3 K CA 0.040 56.307 56.287 -0.033 0.000 1.210 3 K CB -0.272 32.214 32.500 -0.024 0.000 1.284 3 K HN 0.317 8.548 8.250 -0.032 0.000 0.448 4 V N -3.029 116.846 119.914 -0.065 0.000 2.804 4 V HA 0.140 4.218 4.120 -0.069 0.000 0.360 4 V C -0.889 175.139 176.094 -0.110 0.000 1.282 4 V CA -1.029 61.218 62.300 -0.089 0.000 1.274 4 V CB -0.207 31.546 31.823 -0.118 0.000 1.415 4 V HN -0.637 7.436 8.190 -0.068 0.076 0.610 5 Q N -0.888 118.868 119.800 -0.073 0.000 0.767 5 Q HA -0.323 3.994 4.340 -0.038 0.000 0.402 5 Q C -1.100 174.843 176.000 -0.095 0.000 1.061 5 Q CA 1.342 57.109 55.803 -0.060 0.000 0.363 5 Q CB -0.103 28.609 28.738 -0.043 0.000 5.425 5 Q HN 0.037 8.214 8.270 -0.054 0.061 0.406 6 A N -0.299 122.489 122.820 -0.054 0.000 2.802 6 A HA 0.198 4.445 4.320 -0.121 0.000 0.344 6 A C -1.350 176.271 177.584 0.061 0.000 1.215 6 A CA -0.827 51.188 52.037 -0.037 0.000 0.821 6 A CB -0.202 18.816 19.000 0.030 0.000 1.099 6 A HN 0.152 8.291 8.150 -0.018 0.000 0.479 7 Y N 0.416 120.725 120.300 0.016 0.000 2.976 7 Y HA -0.387 4.173 4.550 0.017 0.000 0.184 7 Y C -1.043 174.871 175.900 0.023 0.000 1.493 7 Y CA -0.186 57.925 58.100 0.018 0.000 0.851 7 Y CB -1.781 36.690 38.460 0.018 0.000 1.355 7 Y HN 0.120 8.125 8.280 -0.458 0.000 0.382 8 V N -2.540 117.453 119.914 0.131 0.000 4.156 8 V HA -0.343 3.818 4.120 0.069 0.000 0.472 8 V C 0.004 176.156 176.094 0.096 0.000 0.683 8 V CA 0.509 62.868 62.300 0.098 0.000 1.888 8 V CB 0.094 31.983 31.823 0.109 0.000 2.269 8 V HN -0.199 8.037 8.190 0.078 0.000 0.499 9 S N 4.069 119.811 115.700 0.070 0.000 2.554 9 S HA -0.174 4.338 4.470 0.070 0.000 0.290 9 S C 0.889 175.538 174.600 0.083 0.000 1.309 9 S CA 0.428 58.669 58.200 0.069 0.000 1.047 9 S CB 1.176 64.406 63.200 0.049 0.000 0.828 9 S HN -0.167 8.175 8.310 0.054 0.000 0.509 10 D N 3.698 124.150 120.400 0.087 0.000 2.378 10 D HA -0.200 4.507 4.640 0.111 0.000 0.227 10 D C 1.800 178.175 176.300 0.124 0.000 1.012 10 D CA 1.261 55.323 54.000 0.104 0.000 0.905 10 D CB -0.431 40.424 40.800 0.091 0.000 0.895 10 D HN 0.493 8.910 8.370 0.078 0.000 0.532 11 E N 0.671 120.932 120.200 0.102 0.000 2.253 11 E HA -0.388 4.030 4.350 0.113 0.000 0.202 11 E C 1.637 178.319 176.600 0.137 0.000 1.014 11 E CA 3.062 59.525 56.400 0.105 0.000 0.823 11 E CB -0.325 29.411 29.700 0.061 0.000 0.736 11 E HN 0.007 8.328 8.360 0.082 0.088 0.478 12 I N -1.678 118.966 120.570 0.124 0.000 2.676 12 I HA -0.249 3.985 4.170 0.107 0.000 0.259 12 I C 1.909 178.123 176.117 0.162 0.000 1.194 12 I CA 1.873 63.244 61.300 0.118 0.000 1.473 12 I CB -0.781 37.271 38.000 0.087 0.000 1.096 12 I HN -0.828 7.407 8.210 0.111 0.042 0.443 13 V N 0.510 120.557 119.914 0.221 0.000 2.515 13 V HA -0.395 4.031 4.120 0.509 0.000 0.250 13 V C 1.742 178.020 176.094 0.307 0.000 1.058 13 V CA 3.612 66.118 62.300 0.344 0.000 1.064 13 V CB -0.717 31.249 31.823 0.239 0.000 0.675 13 V HN 0.800 8.923 8.190 0.192 0.183 0.461 14 Y N -0.785 119.594 120.300 0.131 0.000 2.314 14 Y HA -0.312 4.298 4.550 0.099 0.000 0.293 14 Y C 1.585 177.536 175.900 0.084 0.000 1.129 14 Y CA 3.107 61.265 58.100 0.096 0.000 1.201 14 Y CB 0.263 38.761 38.460 0.063 0.000 0.999 14 Y HN -0.877 7.595 8.280 0.345 0.015 0.541 15 K N -1.403 119.170 120.400 0.288 0.000 2.031 15 K HA -0.310 4.141 4.320 0.218 0.000 0.205 15 K C 2.710 179.343 176.600 0.055 0.000 1.049 15 K CA 3.035 59.426 56.287 0.174 0.000 0.939 15 K CB 0.034 32.613 32.500 0.131 0.000 0.717 15 K HN -0.871 7.540 8.250 0.269 0.000 0.438 16 I N -0.801 119.763 120.570 -0.009 0.000 2.181 16 I HA -0.470 3.549 4.170 -0.253 0.000 0.247 16 I C 1.412 177.468 176.117 -0.102 0.000 1.081 16 I CA 3.214 64.406 61.300 -0.179 0.000 1.340 16 I CB -1.209 36.548 38.000 -0.404 0.000 1.036 16 I HN -0.103 8.130 8.210 0.039 0.000 0.417 17 N N -1.192 117.529 118.700 0.035 0.000 2.205 17 N HA -0.362 4.423 4.740 0.076 0.000 0.186 17 N C 1.776 177.289 175.510 0.004 0.000 1.015 17 N CA 3.506 56.581 53.050 0.042 0.000 0.862 17 N CB -0.333 38.152 38.487 -0.003 0.000 0.986 17 N HN -0.554 7.880 8.380 0.101 0.006 0.429 18 K N -0.246 120.166 120.400 0.020 0.000 2.026 18 K HA -0.314 4.031 4.320 0.043 0.000 0.208 18 K C 1.894 178.497 176.600 0.006 0.000 1.048 18 K CA 3.390 59.699 56.287 0.037 0.000 0.929 18 K CB -0.239 32.311 32.500 0.083 0.000 0.713 18 K HN 0.223 8.342 8.250 0.039 0.155 0.439 19 I N -0.812 119.733 120.570 -0.042 0.000 2.087 19 I HA -0.415 3.733 4.170 -0.036 0.000 0.240 19 I C 2.086 178.176 176.117 -0.046 0.000 1.054 19 I CA 1.946 63.203 61.300 -0.072 0.000 1.311 19 I CB -1.554 36.333 38.000 -0.188 0.000 1.024 19 I HN -0.865 7.305 8.210 -0.066 0.000 0.402 20 V N 0.531 120.413 119.914 -0.053 0.000 2.220 20 V HA -0.738 3.361 4.120 -0.036 0.000 0.250 20 V C 2.282 178.370 176.094 -0.010 0.000 1.053 20 V CA 5.041 67.323 62.300 -0.030 0.000 1.019 20 V CB -0.186 31.627 31.823 -0.017 0.000 0.646 20 V HN -0.711 7.435 8.190 -0.074 0.000 0.455 21 E N -1.390 118.809 120.200 -0.001 0.000 2.164 21 E HA -0.478 3.875 4.350 0.006 0.000 0.206 21 E C 2.572 179.178 176.600 0.011 0.000 1.032 21 E CA 3.441 59.845 56.400 0.007 0.000 0.832 21 E CB -0.380 29.328 29.700 0.013 0.000 0.742 21 E HN -0.714 7.645 8.360 -0.002 0.000 0.460 22 R N -2.293 118.215 120.500 0.013 0.000 2.092 22 R HA -0.235 4.119 4.340 0.024 0.000 0.231 22 R C 2.119 178.427 176.300 0.013 0.000 1.119 22 R CA 2.801 58.913 56.100 0.020 0.000 0.970 22 R CB -0.117 30.202 30.300 0.032 0.000 0.864 22 R HN -0.155 8.016 8.270 0.010 0.105 0.440 23 R N -1.306 119.196 120.500 0.004 0.000 2.115 23 R HA -0.416 3.926 4.340 0.003 0.000 0.239 23 R C 2.338 178.640 176.300 0.004 0.000 1.133 23 R CA 3.919 60.019 56.100 0.001 0.000 0.935 23 R CB -0.176 30.119 30.300 -0.009 0.000 0.853 23 R HN 0.306 8.463 8.270 -0.003 0.110 0.433 24 R N -2.678 117.824 120.500 0.004 0.000 2.148 24 R HA -0.155 4.277 4.340 0.004 -0.090 0.223 24 R C 1.943 178.248 176.300 0.008 0.000 1.088 24 R CA 2.350 58.453 56.100 0.005 0.000 0.985 24 R CB -0.956 29.346 30.300 0.004 0.000 0.880 24 R HN -0.616 7.655 8.270 0.002 0.000 0.451 25 A N -0.948 121.878 122.820 0.010 0.000 2.067 25 A HA -0.136 4.191 4.320 0.012 0.000 0.219 25 A C 1.398 178.990 177.584 0.013 0.000 1.158 25 A CA 2.152 54.197 52.037 0.013 0.000 0.661 25 A CB -0.538 18.473 19.000 0.017 0.000 0.801 25 A HN -0.410 7.611 8.150 0.011 0.136 0.452 26 E N -1.517 118.690 120.200 0.013 0.000 2.276 26 E HA -0.032 4.326 4.350 0.014 0.000 0.193 26 E C 0.511 177.117 176.600 0.010 0.000 0.983 26 E CA 0.152 56.559 56.400 0.013 0.000 0.861 26 E CB 1.124 30.833 29.700 0.016 0.000 0.817 26 E HN 0.055 8.270 8.360 0.012 0.153 0.485 27 G N -1.691 107.114 108.800 0.008 0.000 2.334 27 G HA2 -0.177 3.786 3.960 0.005 0.000 0.222 27 G HA3 -0.177 3.787 3.960 0.006 0.000 0.222 27 G C -1.054 173.848 174.900 0.004 0.000 1.077 27 G CA -0.447 44.656 45.100 0.006 0.000 0.861 27 G HN -0.516 7.679 8.290 0.008 0.099 0.508 28 A N -1.528 121.294 122.820 0.003 0.000 2.180 28 A HA -0.084 4.237 4.320 0.001 0.000 0.287 28 A C -0.212 177.373 177.584 0.001 0.000 1.417 28 A CA 1.119 53.157 52.037 0.001 0.000 0.858 28 A CB 0.705 19.705 19.000 0.000 0.000 1.208 28 A HN -0.424 7.729 8.150 0.004 0.000 0.522 29 K N -2.028 118.372 120.400 -0.000 0.000 2.493 29 K HA 0.154 4.474 4.320 0.001 0.000 0.201 29 K C 0.289 176.889 176.600 -0.000 0.000 1.355 29 K CA 0.157 56.444 56.287 0.000 0.000 0.953 29 K CB 1.174 33.674 32.500 -0.001 0.000 1.316 29 K HN 0.265 8.514 8.250 -0.001 0.000 0.522 30 S N -2.899 112.800 115.700 -0.001 0.000 2.714 30 S HA 0.266 4.737 4.470 0.000 0.000 0.280 30 S C -0.695 173.905 174.600 -0.001 0.000 1.200 30 S CA -0.395 57.805 58.200 -0.000 0.000 0.900 30 S CB 0.289 63.488 63.200 -0.001 0.000 1.235 30 S HN -0.463 7.847 8.310 -0.001 0.000 0.512 31 T N 0.632 115.186 114.554 -0.000 0.000 3.252 31 T HA 0.090 4.441 4.350 0.001 0.000 0.250 31 T C -0.236 174.464 174.700 0.001 0.000 1.123 31 T CA 1.033 63.133 62.100 0.001 0.000 1.006 31 T CB -0.420 68.448 68.868 0.001 0.000 0.992 31 T HN -0.020 8.220 8.240 -0.000 0.000 0.547 32 D N -0.245 120.155 120.400 -0.001 0.000 2.311 32 D HA -0.242 4.398 4.640 0.000 0.000 0.212 32 D C 0.160 176.459 176.300 -0.002 0.000 0.972 32 D CA 1.554 55.553 54.000 -0.001 0.000 0.887 32 D CB -0.872 39.927 40.800 -0.003 0.000 0.915 32 D HN -0.030 8.231 8.370 -0.001 0.108 0.497 33 V N -0.760 119.152 119.914 -0.003 0.000 3.262 33 V HA 0.050 4.163 4.120 -0.012 0.000 0.313 33 V C -1.166 174.929 176.094 0.002 0.000 1.070 33 V CA -0.278 62.018 62.300 -0.008 0.000 1.049 33 V CB 1.347 33.162 31.823 -0.014 0.000 1.157 33 V HN -0.722 7.410 8.190 -0.003 0.056 0.454 34 S N -0.867 114.834 115.700 0.003 0.000 2.690 34 S HA -0.010 4.484 4.470 0.040 0.000 0.264 34 S C -0.730 173.904 174.600 0.058 0.000 1.040 34 S CA -0.474 57.749 58.200 0.040 0.000 0.869 34 S CB 1.046 64.276 63.200 0.051 0.000 1.132 34 S HN -0.313 7.987 8.310 -0.017 0.000 0.474 35 F N 3.874 123.798 119.950 -0.044 0.000 2.015 35 F HA -0.413 4.081 4.527 -0.054 0.000 0.297 35 F C 0.702 176.476 175.800 -0.042 0.000 1.141 35 F CA 4.188 62.159 58.000 -0.048 0.000 1.192 35 F CB -0.261 38.710 39.000 -0.049 0.000 0.957 35 F HN 0.391 8.835 8.300 0.241 0.000 0.491 36 S N -3.440 112.465 115.700 0.341 0.000 2.389 36 S HA -0.477 4.133 4.470 0.233 0.000 0.231 36 S C 2.021 176.616 174.600 -0.008 0.000 1.052 36 S CA 3.480 61.782 58.200 0.170 0.000 1.053 36 S CB -0.716 62.569 63.200 0.143 0.000 0.886 36 S HN 0.209 8.788 8.310 0.447 0.000 0.456 37 S N 2.645 118.334 115.700 -0.019 0.000 2.345 37 S HA -0.180 4.266 4.470 -0.040 0.000 0.219 37 S C 1.659 176.190 174.600 -0.116 0.000 1.031 37 S CA 3.603 61.771 58.200 -0.053 0.000 0.984 37 S CB -0.033 63.149 63.200 -0.031 0.000 0.874 37 S HN -0.833 7.402 8.310 0.019 0.087 0.451 38 I N 1.629 122.100 120.570 -0.165 0.000 2.756 38 I HA -0.162 3.899 4.170 -0.181 0.000 0.262 38 I C 2.172 178.092 176.117 -0.329 0.000 1.225 38 I CA 0.959 62.120 61.300 -0.231 0.000 1.472 38 I CB -1.564 36.291 38.000 -0.241 0.000 1.094 38 I HN 0.611 8.621 8.210 -0.137 0.117 0.454 39 S N 1.946 117.397 115.700 -0.415 0.000 2.329 39 S HA -0.312 3.860 4.470 -0.497 0.000 0.215 39 S C 1.837 176.309 174.600 -0.214 0.000 1.031 39 S CA 4.460 62.400 58.200 -0.434 0.000 0.985 39 S CB -0.081 62.802 63.200 -0.529 0.000 0.917 39 S HN 0.746 8.586 8.310 -0.386 0.239 0.441 40 T N 4.106 118.576 114.554 -0.139 0.000 2.635 40 T HA -0.440 3.874 4.350 -0.060 0.000 0.267 40 T C 1.734 176.386 174.700 -0.080 0.000 1.040 40 T CA 4.603 66.656 62.100 -0.079 0.000 1.156 40 T CB -0.340 68.498 68.868 -0.051 0.000 0.863 40 T HN -0.530 7.629 8.240 -0.134 0.000 0.430 41 M N 0.308 119.854 119.600 -0.091 0.000 2.108 41 M HA -0.484 3.964 4.480 -0.053 0.000 0.257 41 M C 1.765 178.017 176.300 -0.079 0.000 1.071 41 M CA 3.758 59.012 55.300 -0.077 0.000 1.093 41 M CB -0.592 31.955 32.600 -0.089 0.000 1.345 41 M HN -0.697 7.533 8.290 -0.101 0.000 0.403 42 L N -0.905 120.245 121.223 -0.120 0.000 2.005 42 L HA -0.303 3.987 4.340 -0.083 0.000 0.207 42 L C 2.722 179.559 176.870 -0.056 0.000 1.072 42 L CA 2.606 57.382 54.840 -0.106 0.000 0.744 42 L CB -0.214 41.737 42.059 -0.179 0.000 0.895 42 L HN -0.808 7.324 8.230 -0.159 0.003 0.433 43 L N -1.037 120.149 121.223 -0.062 0.000 2.187 43 L HA -0.406 3.923 4.340 -0.018 0.000 0.213 43 L C 2.566 179.426 176.870 -0.018 0.000 1.100 43 L CA 3.099 57.921 54.840 -0.030 0.000 0.765 43 L CB -0.167 41.873 42.059 -0.032 0.000 0.904 43 L HN -0.207 7.968 8.230 -0.090 0.000 0.437 44 E N -0.671 119.515 120.200 -0.024 0.000 2.265 44 E HA -0.275 4.069 4.350 -0.010 0.000 0.196 44 E C 1.123 177.721 176.600 -0.003 0.000 0.996 44 E CA 2.725 59.117 56.400 -0.013 0.000 0.832 44 E CB 0.224 29.914 29.700 -0.018 0.000 0.756 44 E HN 0.160 8.372 8.360 -0.037 0.125 0.491 45 L N -4.288 116.934 121.223 -0.000 0.000 2.616 45 L HA 0.100 4.447 4.340 0.012 0.000 0.229 45 L C -0.248 176.634 176.870 0.018 0.000 1.110 45 L CA -0.043 54.805 54.840 0.013 0.000 0.884 45 L CB 1.075 43.149 42.059 0.025 0.000 1.115 45 L HN -0.235 7.820 8.230 -0.008 0.170 0.481 46 G N -1.565 107.243 108.800 0.013 0.000 2.175 46 G HA2 -0.334 3.635 3.960 0.015 0.000 0.244 46 G HA3 -0.334 3.639 3.960 0.021 0.000 0.244 46 G C 0.318 175.234 174.900 0.027 0.000 0.982 46 G CA 0.512 45.623 45.100 0.018 0.000 0.641 46 G HN -0.438 7.645 8.290 0.005 0.210 0.527 47 L N -4.511 116.732 121.223 0.032 0.000 4.549 47 L HA -0.503 3.868 4.340 0.051 0.000 0.390 47 L C -0.207 176.716 176.870 0.089 0.000 0.767 47 L CA 2.041 56.913 54.840 0.054 0.000 2.397 47 L CB -0.583 41.498 42.059 0.036 0.000 1.175 47 L HN -0.194 7.975 8.230 0.026 0.077 0.633 48 R N -2.362 118.175 120.500 0.062 0.000 2.115 48 R HA -0.178 4.194 4.340 0.054 0.000 0.226 48 R C 1.235 177.567 176.300 0.053 0.000 1.100 48 R CA 2.327 58.458 56.100 0.052 0.000 0.980 48 R CB -0.693 29.627 30.300 0.033 0.000 0.875 48 R HN 0.235 8.410 8.270 0.047 0.123 0.445 49 V N -0.150 119.801 119.914 0.062 0.000 2.214 49 V HA -0.539 3.598 4.120 0.029 0.000 0.245 49 V C 1.280 177.418 176.094 0.073 0.000 1.047 49 V CA 4.626 66.960 62.300 0.056 0.000 0.998 49 V CB -0.541 31.318 31.823 0.061 0.000 0.633 49 V HN -0.591 7.618 8.190 0.061 0.018 0.446 50 Y N -0.871 119.423 120.300 -0.009 0.000 2.002 50 Y HA -0.572 3.972 4.550 -0.009 0.000 0.268 50 Y C 1.356 177.253 175.900 -0.005 0.000 1.177 50 Y CA 3.559 61.654 58.100 -0.009 0.000 1.111 50 Y CB -0.373 38.079 38.460 -0.014 0.000 0.952 50 Y HN -0.262 8.156 8.280 0.230 0.000 0.491 51 E N -2.201 117.961 120.200 -0.064 0.000 2.118 51 E HA -0.415 3.743 4.350 -0.320 0.000 0.195 51 E C 2.582 179.100 176.600 -0.137 0.000 0.992 51 E CA 2.783 59.091 56.400 -0.153 0.000 0.804 51 E CB -0.123 29.594 29.700 0.028 0.000 0.741 51 E HN -0.645 7.843 8.360 0.213 0.000 0.458 52 A N 0.639 123.417 122.820 -0.070 0.000 1.898 52 A HA -0.219 4.072 4.320 -0.048 0.000 0.216 52 A C 2.315 179.851 177.584 -0.079 0.000 1.181 52 A CA 2.740 54.744 52.037 -0.055 0.000 0.620 52 A CB -0.650 18.337 19.000 -0.020 0.000 0.819 52 A HN 0.348 8.276 8.150 -0.027 0.206 0.442 53 Q N -2.770 116.973 119.800 -0.094 0.000 2.368 53 Q HA -0.285 4.020 4.340 -0.058 0.000 0.210 53 Q C 1.552 177.477 176.000 -0.124 0.000 0.982 53 Q CA 2.562 58.309 55.803 -0.092 0.000 0.884 53 Q CB -0.255 28.432 28.738 -0.084 0.000 0.933 53 Q HN 0.575 8.674 8.270 -0.086 0.120 0.460 54 M N -3.365 116.129 119.600 -0.176 0.000 2.447 54 M HA -0.106 4.285 4.480 -0.149 0.000 0.264 54 M C 0.088 176.330 176.300 -0.096 0.000 1.095 54 M CA 1.107 56.310 55.300 -0.161 0.000 1.125 54 M CB 0.849 33.313 32.600 -0.226 0.000 1.389 54 M HN -0.581 7.405 8.290 -0.206 0.180 0.459 55 E N -2.715 117.438 120.200 -0.079 0.000 2.446 55 E HA 0.278 4.600 4.350 -0.046 0.000 0.276 55 E C -1.721 174.855 176.600 -0.040 0.000 0.969 55 E CA -1.468 54.901 56.400 -0.052 0.000 0.800 55 E CB 2.230 31.903 29.700 -0.046 0.000 1.341 55 E HN -0.321 7.826 8.360 -0.088 0.161 0.460 56 R N 0.000 120.483 120.500 -0.029 0.000 2.786 56 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 56 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 56 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 56 R HN 0.000 8.254 8.270 -0.027 0.000 0.535