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 2juj_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATASPQLSSE IENLMSQGYS YQDIQKALVI AQNNIEMAKN ILREFVSISS DATA SEQUENCE PAHVAT 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 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.004 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 T N -0.649 113.903 114.554 -0.004 0.000 2.039 2 T HA -0.164 4.183 4.350 -0.004 0.000 0.569 2 T C -0.682 174.015 174.700 -0.005 0.000 0.886 2 T CA 0.241 62.339 62.100 -0.004 0.000 3.026 2 T CB -0.285 68.581 68.868 -0.004 0.000 1.790 2 T HN -0.244 7.994 8.240 -0.004 0.000 0.418 3 A N 6.636 129.453 122.820 -0.005 0.000 2.785 3 A HA -0.007 4.310 4.320 -0.005 0.000 0.294 3 A C 0.296 177.877 177.584 -0.005 0.000 1.597 3 A CA -0.390 51.644 52.037 -0.005 0.000 1.283 3 A CB -0.557 18.439 19.000 -0.006 0.000 1.088 3 A HN 0.227 8.374 8.150 -0.005 0.000 0.568 4 S N 5.391 121.088 115.700 -0.005 0.000 2.516 4 S HA 0.117 4.585 4.470 -0.004 0.000 0.282 4 S C -0.552 174.046 174.600 -0.004 0.000 1.286 4 S CA -1.637 56.560 58.200 -0.004 0.000 1.066 4 S CB 0.380 63.578 63.200 -0.004 0.000 0.884 4 S HN -0.297 7.990 8.310 -0.005 0.020 0.491 5 P HA -0.003 4.415 4.420 -0.003 0.000 0.221 5 P C 1.473 178.772 177.300 -0.002 0.000 1.150 5 P CA 1.972 65.071 63.100 -0.003 0.000 0.800 5 P CB 0.306 32.004 31.700 -0.002 0.000 0.787 6 Q N -1.811 117.988 119.800 -0.002 0.000 2.096 6 Q HA -0.176 4.164 4.340 -0.000 0.000 0.197 6 Q C 2.390 178.389 176.000 -0.002 0.000 0.964 6 Q CA 2.877 58.679 55.803 -0.001 0.000 0.838 6 Q CB -0.711 28.027 28.738 -0.001 0.000 0.906 6 Q HN 0.309 8.544 8.270 -0.002 0.034 0.444 7 L N -0.612 120.609 121.223 -0.003 0.000 2.056 7 L HA -0.189 4.147 4.340 -0.006 0.000 0.207 7 L C 1.944 178.812 176.870 -0.004 0.000 1.078 7 L CA 2.713 57.550 54.840 -0.005 0.000 0.749 7 L CB -0.836 41.219 42.059 -0.006 0.000 0.901 7 L HN -0.312 7.916 8.230 -0.003 0.000 0.433 8 S N -1.508 114.190 115.700 -0.003 0.000 2.402 8 S HA -0.304 4.165 4.470 -0.001 0.000 0.229 8 S C 2.248 176.849 174.600 0.002 0.000 1.021 8 S CA 3.515 61.714 58.200 -0.001 0.000 0.974 8 S CB -0.303 62.895 63.200 -0.003 0.000 0.800 8 S HN -0.313 7.995 8.310 -0.003 0.000 0.484 9 S N 2.006 117.707 115.700 0.002 0.000 2.419 9 S HA -0.307 4.167 4.470 0.007 0.000 0.233 9 S C 1.984 176.587 174.600 0.005 0.000 1.016 9 S CA 3.822 62.024 58.200 0.005 0.000 0.974 9 S CB -0.413 62.789 63.200 0.004 0.000 0.786 9 S HN -0.067 8.036 8.310 0.000 0.207 0.492 10 E N 1.446 121.646 120.200 0.001 0.000 2.077 10 E HA -0.322 4.027 4.350 -0.002 0.000 0.193 10 E C 2.171 178.769 176.600 -0.004 0.000 0.989 10 E CA 2.633 59.031 56.400 -0.004 0.000 0.800 10 E CB -0.618 29.076 29.700 -0.010 0.000 0.746 10 E HN -0.530 7.685 8.360 -0.001 0.144 0.452 11 I N -0.038 120.531 120.570 -0.001 0.000 2.151 11 I HA -0.604 3.564 4.170 -0.005 0.000 0.243 11 I C 1.748 177.881 176.117 0.026 0.000 1.080 11 I CA 4.496 65.800 61.300 0.008 0.000 1.339 11 I CB -0.175 37.834 38.000 0.015 0.000 1.039 11 I HN -0.773 7.436 8.210 -0.002 0.000 0.409 12 E N -2.001 118.213 120.200 0.024 0.000 2.209 12 E HA -0.435 3.941 4.350 0.042 0.000 0.196 12 E C 2.519 179.143 176.600 0.040 0.000 0.993 12 E CA 2.929 59.349 56.400 0.033 0.000 0.819 12 E CB -1.004 28.709 29.700 0.022 0.000 0.745 12 E HN -0.324 7.981 8.360 0.016 0.065 0.477 13 N N -0.944 117.774 118.700 0.030 0.000 2.058 13 N HA -0.237 4.523 4.740 0.035 0.000 0.191 13 N C 1.917 177.462 175.510 0.057 0.000 1.037 13 N CA 3.143 56.213 53.050 0.033 0.000 0.848 13 N CB 0.195 38.692 38.487 0.017 0.000 1.021 13 N HN -0.175 8.061 8.380 0.020 0.156 0.422 14 L N -4.328 116.928 121.223 0.054 0.000 2.341 14 L HA 0.162 4.600 4.340 0.164 0.000 0.214 14 L C 1.781 178.788 176.870 0.227 0.000 1.115 14 L CA 1.827 56.741 54.840 0.123 0.000 0.820 14 L CB -0.931 41.085 42.059 -0.073 0.000 0.944 14 L HN -0.709 7.535 8.230 0.023 0.000 0.452 15 M N 1.640 121.324 119.600 0.140 0.000 2.082 15 M HA -0.300 4.290 4.480 0.184 0.000 0.258 15 M C 3.296 179.667 176.300 0.120 0.000 1.069 15 M CA 1.925 57.310 55.300 0.142 0.000 1.102 15 M CB -1.760 30.900 32.600 0.099 0.000 1.336 15 M HN 0.676 8.919 8.290 0.090 0.101 0.404 16 S N -1.933 113.823 115.700 0.093 0.000 2.442 16 S HA -0.254 4.256 4.470 0.065 0.000 0.236 16 S C 0.905 175.550 174.600 0.075 0.000 1.007 16 S CA 2.279 60.523 58.200 0.073 0.000 0.965 16 S CB -0.113 63.122 63.200 0.058 0.000 0.773 16 S HN -0.082 8.175 8.310 0.086 0.104 0.504 17 Q N -3.002 116.851 119.800 0.088 0.000 2.432 17 Q HA -0.054 4.308 4.340 0.037 0.000 0.205 17 Q C 0.178 176.136 176.000 -0.069 0.000 0.945 17 Q CA 1.209 57.024 55.803 0.020 0.000 0.924 17 Q CB 0.847 29.610 28.738 0.041 0.000 1.016 17 Q HN -0.562 7.599 8.270 0.132 0.187 0.503 18 G N -3.156 105.644 108.800 0.001 0.000 2.255 18 G HA2 -0.343 3.645 3.960 0.046 0.000 0.196 18 G HA3 -0.343 3.600 3.960 -0.029 0.000 0.196 18 G C -0.449 174.434 174.900 -0.029 0.000 0.998 18 G CA -0.375 44.718 45.100 -0.012 0.000 0.656 18 G HN -0.102 8.047 8.290 0.075 0.185 0.490 19 Y N 0.752 121.054 120.300 0.003 0.000 2.652 19 Y HA -0.226 4.317 4.550 -0.011 0.000 0.344 19 Y C -0.405 175.508 175.900 0.022 0.000 1.254 19 Y CA 1.281 59.380 58.100 -0.000 0.000 1.480 19 Y CB 0.383 38.837 38.460 -0.010 0.000 1.345 19 Y HN -0.822 7.454 8.280 0.089 0.058 0.617 20 S N 0.391 116.196 115.700 0.175 0.000 2.480 20 S HA 0.202 4.697 4.470 0.042 0.000 0.286 20 S C 0.972 175.563 174.600 -0.014 0.000 1.180 20 S CA -1.012 57.197 58.200 0.014 0.000 1.075 20 S CB 1.105 64.248 63.200 -0.096 0.000 0.996 20 S HN 0.325 8.778 8.310 0.238 0.000 0.487 21 Y N 3.243 123.574 120.300 0.052 0.000 2.333 21 Y HA -0.455 4.113 4.550 0.029 0.000 0.290 21 Y C 0.642 176.552 175.900 0.016 0.000 1.144 21 Y CA 3.231 61.349 58.100 0.030 0.000 1.228 21 Y CB -1.031 37.443 38.460 0.022 0.000 0.985 21 Y HN 0.503 8.775 8.280 -0.013 0.000 0.542 22 Q N 0.640 120.221 119.800 -0.365 0.000 2.050 22 Q HA -0.413 3.891 4.340 -0.061 0.000 0.202 22 Q C 1.674 177.624 176.000 -0.083 0.000 0.980 22 Q CA 2.815 58.504 55.803 -0.191 0.000 0.840 22 Q CB -1.185 27.386 28.738 -0.278 0.000 0.898 22 Q HN 0.083 7.824 8.270 -0.842 0.025 0.424 23 D N 0.696 121.047 120.400 -0.082 0.000 2.249 23 D HA -0.088 4.511 4.640 -0.069 0.000 0.205 23 D C 2.236 178.508 176.300 -0.047 0.000 0.962 23 D CA 3.029 56.997 54.000 -0.053 0.000 0.860 23 D CB -0.162 40.629 40.800 -0.015 0.000 0.955 23 D HN -0.601 7.701 8.370 -0.113 0.000 0.505 24 I N 1.689 122.252 120.570 -0.013 0.000 2.142 24 I HA -0.584 3.557 4.170 -0.048 0.000 0.240 24 I C 1.393 177.502 176.117 -0.013 0.000 1.078 24 I CA 4.561 65.856 61.300 -0.008 0.000 1.343 24 I CB 0.013 38.044 38.000 0.052 0.000 1.046 24 I HN 0.207 8.314 8.210 0.001 0.104 0.405 25 Q N -1.226 118.582 119.800 0.013 0.000 2.170 25 Q HA -0.359 3.984 4.340 0.005 0.000 0.203 25 Q C 2.195 178.177 176.000 -0.031 0.000 0.976 25 Q CA 3.296 59.103 55.803 0.005 0.000 0.858 25 Q CB -0.358 28.401 28.738 0.035 0.000 0.907 25 Q HN -0.128 8.167 8.270 0.041 0.000 0.433 26 K N -0.507 119.862 120.400 -0.052 0.000 2.026 26 K HA -0.328 3.943 4.320 -0.082 0.000 0.208 26 K C 2.115 178.642 176.600 -0.122 0.000 1.048 26 K CA 3.025 59.256 56.287 -0.093 0.000 0.929 26 K CB -0.166 32.263 32.500 -0.118 0.000 0.713 26 K HN -0.680 7.450 8.250 -0.043 0.094 0.439 27 A N -0.888 121.860 122.820 -0.119 0.000 1.940 27 A HA -0.298 3.923 4.320 -0.166 0.000 0.219 27 A C 2.079 179.611 177.584 -0.087 0.000 1.176 27 A CA 3.054 55.017 52.037 -0.123 0.000 0.631 27 A CB -0.580 18.354 19.000 -0.111 0.000 0.814 27 A HN 0.248 8.148 8.150 -0.101 0.188 0.446 28 L N -2.604 118.581 121.223 -0.063 0.000 2.083 28 L HA -0.343 3.971 4.340 -0.043 0.000 0.209 28 L C 2.452 179.295 176.870 -0.045 0.000 1.083 28 L CA 3.044 57.857 54.840 -0.045 0.000 0.752 28 L CB -0.244 41.797 42.059 -0.029 0.000 0.899 28 L HN -0.256 7.836 8.230 -0.058 0.102 0.433 29 V N -3.664 116.218 119.914 -0.053 0.000 2.515 29 V HA -0.347 3.751 4.120 -0.036 0.000 0.250 29 V C 0.997 177.058 176.094 -0.054 0.000 1.058 29 V CA 3.355 65.626 62.300 -0.048 0.000 1.064 29 V CB -0.096 31.697 31.823 -0.050 0.000 0.675 29 V HN -0.468 7.579 8.190 -0.060 0.108 0.461 30 I N -0.787 119.739 120.570 -0.073 0.000 2.703 30 I HA -0.082 4.054 4.170 -0.057 0.000 0.259 30 I C 0.271 176.360 176.117 -0.048 0.000 1.151 30 I CA 1.102 62.360 61.300 -0.069 0.000 1.470 30 I CB 0.436 38.370 38.000 -0.109 0.000 1.112 30 I HN -0.542 7.596 8.210 -0.089 0.019 0.437 31 A N -1.441 121.349 122.820 -0.049 0.000 2.278 31 A HA 0.048 4.351 4.320 -0.028 0.000 0.212 31 A C -1.295 176.272 177.584 -0.027 0.000 1.213 31 A CA -0.469 51.547 52.037 -0.035 0.000 0.840 31 A CB 0.515 19.491 19.000 -0.039 0.000 0.866 31 A HN -0.088 7.845 8.150 -0.060 0.181 0.489 32 Q N -4.070 115.714 119.800 -0.027 0.000 2.406 32 Q HA -0.482 3.862 4.340 -0.022 -0.017 0.339 32 Q C -0.875 175.114 176.000 -0.019 0.000 1.337 32 Q CA 0.398 56.189 55.803 -0.021 0.000 0.985 32 Q CB -3.248 25.480 28.738 -0.016 0.000 1.216 32 Q HN -0.281 7.866 8.270 -0.032 0.103 0.415 33 N N -7.227 111.459 118.700 -0.022 0.000 2.714 33 N HA -0.551 4.175 4.740 -0.023 0.000 0.252 33 N C -1.419 174.080 175.510 -0.018 0.000 1.014 33 N CA 1.280 54.318 53.050 -0.020 0.000 0.735 33 N CB -1.109 37.369 38.487 -0.015 0.000 0.924 33 N HN 0.680 8.917 8.380 -0.027 0.127 0.540 34 N N -1.793 116.894 118.700 -0.021 0.000 2.424 34 N HA -0.048 4.683 4.740 -0.015 0.000 0.257 34 N C 0.311 175.809 175.510 -0.021 0.000 1.250 34 N CA 0.233 53.272 53.050 -0.019 0.000 0.946 34 N CB 1.417 39.892 38.487 -0.019 0.000 1.175 34 N HN -0.338 7.897 8.380 -0.025 0.130 0.477 35 I N 0.956 121.515 120.570 -0.018 0.000 2.130 35 I HA -0.167 3.992 4.170 -0.019 0.000 0.232 35 I C 1.094 177.196 176.117 -0.025 0.000 1.064 35 I CA 3.189 64.478 61.300 -0.018 0.000 1.338 35 I CB 0.639 38.632 38.000 -0.013 0.000 1.084 35 I HN 0.300 8.501 8.210 -0.015 0.000 0.404 36 E N -1.586 118.601 120.200 -0.021 0.000 2.112 36 E HA -0.308 4.025 4.350 -0.029 0.000 0.190 36 E C 1.972 178.554 176.600 -0.029 0.000 0.979 36 E CA 2.610 58.996 56.400 -0.024 0.000 0.814 36 E CB -0.342 29.349 29.700 -0.015 0.000 0.762 36 E HN 0.318 8.668 8.360 -0.016 0.000 0.460 37 M N -0.548 119.038 119.600 -0.024 0.000 2.202 37 M HA -0.393 4.079 4.480 -0.014 0.000 0.262 37 M C 1.056 177.334 176.300 -0.035 0.000 1.063 37 M CA 3.926 59.213 55.300 -0.021 0.000 1.097 37 M CB -0.054 32.537 32.600 -0.016 0.000 1.382 37 M HN 0.046 8.324 8.290 -0.020 0.000 0.413 38 A N -2.432 120.360 122.820 -0.048 0.000 1.854 38 A HA -0.249 4.029 4.320 -0.070 0.000 0.214 38 A C 1.505 179.027 177.584 -0.104 0.000 1.192 38 A CA 2.909 54.905 52.037 -0.068 0.000 0.611 38 A CB -0.556 18.408 19.000 -0.059 0.000 0.832 38 A HN -0.155 7.958 8.150 -0.041 0.013 0.442 39 K N -3.208 117.127 120.400 -0.107 0.000 2.209 39 K HA -0.371 3.801 4.320 -0.246 0.000 0.204 39 K C 2.123 178.619 176.600 -0.173 0.000 1.048 39 K CA 2.987 59.173 56.287 -0.168 0.000 0.940 39 K CB -0.611 31.820 32.500 -0.114 0.000 0.729 39 K HN -0.701 7.503 8.250 -0.077 0.000 0.451 40 N N -0.336 118.310 118.700 -0.090 0.000 2.216 40 N HA -0.127 4.581 4.740 -0.053 0.000 0.183 40 N C 1.760 177.259 175.510 -0.018 0.000 1.017 40 N CA 2.510 55.531 53.050 -0.048 0.000 0.861 40 N CB -0.087 38.390 38.487 -0.016 0.000 0.986 40 N HN 0.251 8.465 8.380 -0.070 0.125 0.428 41 I N 1.252 121.818 120.570 -0.008 0.000 2.315 41 I HA -0.323 3.978 4.170 0.217 0.000 0.248 41 I C 1.762 177.934 176.117 0.091 0.000 1.117 41 I CA 2.171 63.525 61.300 0.090 0.000 1.404 41 I CB -0.918 37.081 38.000 -0.003 0.000 1.071 41 I HN -0.446 7.652 8.210 -0.039 0.088 0.419 42 L N -1.365 119.793 121.223 -0.108 0.000 2.042 42 L HA -0.381 3.940 4.340 -0.033 0.000 0.210 42 L C 2.742 179.553 176.870 -0.099 0.000 1.076 42 L CA 3.213 57.924 54.840 -0.216 0.000 0.749 42 L CB -0.899 40.724 42.059 -0.726 0.000 0.893 42 L HN -0.285 7.843 8.230 -0.169 0.000 0.432 43 R N -1.257 119.150 120.500 -0.155 0.000 2.083 43 R HA -0.291 4.177 4.340 0.214 0.000 0.237 43 R C 2.322 178.672 176.300 0.084 0.000 1.137 43 R CA 2.538 58.666 56.100 0.047 0.000 0.951 43 R CB -0.359 29.944 30.300 0.006 0.000 0.851 43 R HN -0.668 7.388 8.270 -0.251 0.064 0.434 44 E N -2.194 118.049 120.200 0.071 0.000 2.107 44 E HA -0.227 4.104 4.350 -0.031 0.000 0.191 44 E C 1.214 177.772 176.600 -0.070 0.000 0.982 44 E CA 2.480 58.885 56.400 0.007 0.000 0.809 44 E CB 0.487 30.206 29.700 0.033 0.000 0.756 44 E HN -0.254 8.057 8.360 0.076 0.094 0.459 45 F N -3.144 116.813 119.950 0.012 0.000 2.414 45 F HA 0.040 4.576 4.527 0.015 0.000 0.255 45 F C 0.306 176.134 175.800 0.047 0.000 1.032 45 F CA 1.620 59.630 58.000 0.018 0.000 1.049 45 F CB 1.523 40.524 39.000 0.001 0.000 1.140 45 F HN 0.010 8.400 8.300 0.326 0.105 0.643 46 V N -2.511 117.589 119.914 0.309 0.000 2.811 46 V HA -0.139 4.089 4.120 0.180 0.000 0.302 46 V C -1.693 174.546 176.094 0.243 0.000 1.063 46 V CA 0.755 63.191 62.300 0.226 0.000 1.088 46 V CB 1.063 33.003 31.823 0.194 0.000 0.982 46 V HN -0.144 8.247 8.190 0.335 0.000 0.485 47 S N 4.701 120.483 115.700 0.137 0.000 2.689 47 S HA 0.325 4.842 4.470 0.079 0.000 0.306 47 S C -0.986 173.594 174.600 -0.035 0.000 1.104 47 S CA -1.192 57.044 58.200 0.059 0.000 0.973 47 S CB 2.047 65.272 63.200 0.041 0.000 1.121 47 S HN -0.175 8.199 8.310 0.107 0.000 0.523 48 I N -0.204 120.295 120.570 -0.118 0.000 2.433 48 I HA 0.200 4.308 4.170 -0.103 0.000 0.292 48 I C 0.020 176.152 176.117 0.025 0.000 1.001 48 I CA -0.605 60.628 61.300 -0.112 0.000 1.119 48 I CB 1.146 38.974 38.000 -0.287 0.000 1.289 48 I HN -0.032 8.115 8.210 -0.105 0.000 0.438 49 S N 4.071 119.781 115.700 0.017 0.000 2.528 49 S HA 0.022 4.496 4.470 0.007 0.000 0.219 49 S C 0.131 174.728 174.600 -0.004 0.000 0.985 49 S CA 0.831 59.036 58.200 0.009 0.000 0.914 49 S CB 0.483 63.683 63.200 -0.000 0.000 0.776 49 S HN 0.464 8.774 8.310 0.000 0.000 0.526 50 S N 2.997 118.717 115.700 0.033 0.000 2.537 50 S HA 0.136 4.590 4.470 -0.027 0.000 0.286 50 S C -2.259 172.211 174.600 -0.217 0.000 1.299 50 S CA -1.720 56.471 58.200 -0.015 0.000 1.067 50 S CB 0.415 63.661 63.200 0.077 0.000 0.864 50 S HN -0.601 7.704 8.310 0.078 0.052 0.494 51 P HA 0.021 4.276 4.420 -0.275 0.000 0.285 51 P C -0.736 176.386 177.300 -0.296 0.000 1.259 51 P CA -0.053 62.902 63.100 -0.242 0.000 0.794 51 P CB -0.004 31.622 31.700 -0.124 0.000 0.940 52 A N 5.707 128.322 122.820 -0.342 0.000 1.888 52 A HA -0.227 3.981 4.320 -0.186 0.000 0.243 52 A C -0.320 177.134 177.584 -0.216 0.000 1.351 52 A CA 0.785 52.687 52.037 -0.226 0.000 0.702 52 A CB -0.916 18.017 19.000 -0.112 0.000 1.185 52 A HN 0.290 8.230 8.150 -0.350 0.000 0.265 53 H N 1.843 120.898 119.070 -0.024 0.000 2.320 53 H HA -0.062 4.479 4.556 -0.026 0.000 0.309 53 H C 1.258 176.581 175.328 -0.008 0.000 1.057 53 H CA 1.377 57.411 56.048 -0.024 0.000 1.374 53 H CB 0.483 30.223 29.762 -0.037 0.000 1.421 53 H HN 0.173 8.308 8.280 -0.242 0.000 0.532 54 V N -4.885 115.102 119.914 0.122 0.000 3.350 54 V HA 0.140 4.303 4.120 0.072 0.000 0.354 54 V C -0.454 175.662 176.094 0.036 0.000 1.257 54 V CA -0.258 62.084 62.300 0.070 0.000 1.323 54 V CB -0.648 31.212 31.823 0.061 0.000 1.201 54 V HN -0.356 7.909 8.190 0.125 0.000 0.447 55 A N 0.714 123.548 122.820 0.024 0.000 2.346 55 A HA 0.097 4.420 4.320 0.004 0.000 0.242 55 A C -0.434 177.157 177.584 0.011 0.000 1.323 55 A CA 1.034 53.075 52.037 0.006 0.000 0.940 55 A CB -0.232 18.761 19.000 -0.011 0.000 0.943 55 A HN 0.363 8.410 8.150 0.030 0.121 0.501 56 T N 0.000 114.566 114.554 0.020 0.000 0.000 56 T HA 0.000 4.358 4.350 0.013 0.000 0.000 56 T CA 0.000 62.111 62.100 0.018 0.000 0.000 56 T CB 0.000 68.880 68.868 0.020 0.000 0.000 56 T HN 0.000 8.124 8.240 0.026 0.132 0.000