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 3df2_1_0 DATA FIRST_RESID 1 DATA SEQUENCE AVQQNKPTRS KRGMRRSHDA LTAVTSLSVD KTSGEKHLRH HITADGYYRG DATA SEQUENCE RKVIAK 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 4.320 4.320 0.000 0.000 0.244 1 A C 0.000 177.582 177.584 -0.003 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 V N 2.618 122.530 119.914 -0.003 0.000 2.962 2 V HA 0.592 4.712 4.120 0.000 0.000 0.313 2 V C 0.350 176.442 176.094 -0.003 0.000 1.099 2 V CA -0.746 61.552 62.300 -0.003 0.000 0.971 2 V CB 2.006 33.827 31.823 -0.002 0.000 1.028 2 V HN 1.171 9.361 8.190 0.000 0.000 0.430 3 Q N 2.081 121.879 119.800 -0.003 0.000 2.386 3 Q HA 0.085 4.426 4.340 0.000 0.000 0.282 3 Q C 0.069 176.068 176.000 -0.002 0.000 1.050 3 Q CA 0.329 56.130 55.803 -0.003 0.000 0.918 3 Q CB 0.878 29.615 28.738 -0.003 0.000 1.266 3 Q HN 0.761 9.031 8.270 0.000 0.000 0.423 4 Q N 1.185 120.984 119.800 -0.002 0.000 2.282 4 Q HA 0.176 4.516 4.340 0.000 0.000 0.206 4 Q C -0.662 175.337 176.000 -0.002 0.000 0.878 4 Q CA 0.099 55.901 55.803 -0.002 0.000 0.944 4 Q CB 0.624 29.361 28.738 -0.002 0.000 1.100 4 Q HN 0.734 9.004 8.270 0.000 0.000 0.509 5 N N -0.437 118.262 118.700 -0.002 0.000 2.708 5 N HA 0.156 4.896 4.740 0.000 0.000 0.257 5 N C -1.703 173.807 175.510 -0.001 0.000 1.373 5 N CA -0.684 52.365 53.050 -0.001 0.000 0.843 5 N CB 1.705 40.191 38.487 -0.001 0.000 1.503 5 N HN -0.164 8.216 8.380 0.000 0.000 0.504 6 K N 1.865 122.264 120.400 -0.001 0.000 2.315 6 K HA 0.274 4.594 4.320 0.000 0.000 0.291 6 K C -2.334 174.265 176.600 -0.001 0.000 1.074 6 K CA -1.275 55.011 56.287 -0.001 0.000 0.936 6 K CB 0.274 32.773 32.500 -0.000 0.000 1.049 6 K HN 0.272 8.522 8.250 0.000 0.000 0.471 7 P HA -0.086 4.334 4.420 0.000 0.000 0.256 7 P C -0.453 176.847 177.300 0.000 0.000 1.189 7 P CA 0.201 63.300 63.100 -0.001 0.000 0.808 7 P CB 0.498 32.197 31.700 -0.001 0.000 0.793 8 T N 2.876 117.431 114.554 0.001 0.000 2.934 8 T HA -0.079 4.271 4.350 0.000 0.000 0.321 8 T C 1.820 176.521 174.700 0.002 0.000 1.080 8 T CA -0.067 62.034 62.100 0.001 0.000 1.132 8 T CB 0.396 69.265 68.868 0.002 0.000 1.039 8 T HN 0.450 8.690 8.240 0.000 0.000 0.543 9 R N 2.934 123.436 120.500 0.002 0.000 2.117 9 R HA -0.090 4.250 4.340 0.000 0.000 0.243 9 R C 2.557 178.859 176.300 0.004 0.000 1.143 9 R CA 1.909 58.011 56.100 0.003 0.000 0.968 9 R CB -1.099 29.203 30.300 0.003 0.000 0.863 9 R HN 0.583 8.853 8.270 0.000 0.000 0.444 10 S N 1.307 117.010 115.700 0.004 0.000 2.359 10 S HA -0.262 4.208 4.470 0.000 0.000 0.222 10 S C 1.990 176.594 174.600 0.007 0.000 1.038 10 S CA 1.982 60.185 58.200 0.006 0.000 1.051 10 S CB -0.237 62.966 63.200 0.005 0.000 0.944 10 S HN 0.449 8.759 8.310 0.000 0.000 0.433 11 K N 1.512 121.915 120.400 0.005 0.000 2.020 11 K HA -0.126 4.194 4.320 0.000 0.000 0.212 11 K C 2.341 178.944 176.600 0.006 0.000 1.050 11 K CA 2.014 58.304 56.287 0.005 0.000 0.929 11 K CB -0.758 31.743 32.500 0.002 0.000 0.714 11 K HN 0.455 8.705 8.250 0.000 0.000 0.443 12 R N -0.532 119.971 120.500 0.005 0.000 2.162 12 R HA -0.202 4.138 4.340 0.000 0.000 0.245 12 R C 2.232 178.538 176.300 0.009 0.000 1.129 12 R CA 2.358 58.461 56.100 0.005 0.000 0.940 12 R CB -1.139 29.164 30.300 0.005 0.000 0.875 12 R HN 0.439 8.709 8.270 0.000 0.000 0.437 13 G N 0.560 109.367 108.800 0.011 0.000 2.418 13 G HA2 -0.265 3.695 3.960 0.000 0.000 0.217 13 G HA3 -0.265 3.695 3.960 0.000 0.000 0.217 13 G C 1.548 176.463 174.900 0.025 0.000 1.158 13 G CA 1.034 46.144 45.100 0.017 0.000 0.771 13 G HN 0.277 8.567 8.290 0.000 0.000 0.545 14 M N 0.029 119.643 119.600 0.023 0.000 2.106 14 M HA -0.131 4.349 4.480 0.000 0.000 0.259 14 M C 2.571 178.893 176.300 0.037 0.000 1.068 14 M CA 1.708 57.027 55.300 0.032 0.000 1.100 14 M CB -0.551 32.062 32.600 0.021 0.000 1.351 14 M HN 0.237 8.527 8.290 0.000 0.000 0.404 15 R N 0.721 121.232 120.500 0.017 0.000 2.148 15 R HA -0.074 4.266 4.340 0.000 0.000 0.227 15 R C 1.481 177.793 176.300 0.020 0.000 1.103 15 R CA 1.064 57.165 56.100 0.002 0.000 0.983 15 R CB 0.066 30.361 30.300 -0.008 0.000 0.874 15 R HN 0.308 8.578 8.270 0.000 0.000 0.451 16 R N 0.208 120.728 120.500 0.033 0.000 2.391 16 R HA 0.051 4.391 4.340 0.000 0.000 0.249 16 R C 1.685 178.027 176.300 0.070 0.000 0.957 16 R CA 0.372 56.497 56.100 0.042 0.000 1.093 16 R CB 0.438 30.754 30.300 0.027 0.000 1.156 16 R HN 0.303 8.573 8.270 0.000 0.000 0.526 17 S N 0.124 115.895 115.700 0.118 0.000 2.336 17 S HA -0.180 4.290 4.470 0.000 0.000 0.214 17 S C 1.479 176.175 174.600 0.161 0.000 1.032 17 S CA 1.000 59.291 58.200 0.151 0.000 1.001 17 S CB -0.438 62.908 63.200 0.242 0.000 0.953 17 S HN 0.368 8.678 8.310 0.000 0.000 0.430 18 H N 1.867 120.936 119.070 -0.001 0.000 2.423 18 H HA 0.175 4.731 4.556 0.000 0.000 0.297 18 H C 1.380 176.707 175.328 -0.002 0.000 1.075 18 H CA 1.113 57.160 56.048 -0.002 0.000 1.342 18 H CB -0.859 28.902 29.762 -0.002 0.000 1.395 18 H HN 0.386 8.666 8.280 0.000 0.000 0.530 19 D N 0.678 121.159 120.400 0.135 0.000 2.411 19 D HA -0.018 4.622 4.640 0.000 0.000 0.226 19 D C 0.785 177.112 176.300 0.045 0.000 0.988 19 D CA 0.669 54.709 54.000 0.067 0.000 0.938 19 D CB -0.407 40.419 40.800 0.044 0.000 0.883 19 D HN 0.418 8.788 8.370 0.000 0.000 0.525 20 A N 0.043 122.888 122.820 0.042 0.000 2.366 20 A HA 0.335 4.655 4.320 0.000 0.000 0.249 20 A C 0.382 177.974 177.584 0.014 0.000 1.084 20 A CA -0.353 51.696 52.037 0.020 0.000 0.794 20 A CB 0.408 19.412 19.000 0.007 0.000 1.034 20 A HN 0.222 8.372 8.150 0.000 0.000 0.491 21 L N 0.116 121.343 121.223 0.008 0.000 2.439 21 L HA 0.392 4.732 4.340 0.000 0.000 0.259 21 L C 1.146 178.016 176.870 0.000 0.000 1.129 21 L CA -0.145 54.699 54.840 0.006 0.000 0.803 21 L CB 1.551 43.613 42.059 0.005 0.000 1.161 21 L HN 0.917 9.147 8.230 0.000 0.000 0.462 22 T N 0.097 114.651 114.554 0.000 0.000 2.864 22 T HA 0.700 5.050 4.350 0.000 0.000 0.276 22 T C 0.118 174.818 174.700 -0.002 0.000 1.006 22 T CA 0.172 62.270 62.100 -0.003 0.000 0.970 22 T CB 1.536 70.402 68.868 -0.003 0.000 1.420 22 T HN 0.695 8.935 8.240 0.000 0.000 0.601 23 A N -0.304 122.515 122.820 -0.002 0.000 3.888 23 A HA 0.671 4.991 4.320 0.000 0.000 0.158 23 A C 1.070 178.655 177.584 0.002 0.000 1.485 23 A CA 0.583 52.620 52.037 0.000 0.000 1.261 23 A CB -0.267 18.733 19.000 -0.000 0.000 1.670 23 A HN 1.314 9.464 8.150 0.000 0.000 0.661 24 V N -4.722 115.194 119.914 0.004 0.000 3.380 24 V HA 0.253 4.373 4.120 0.000 0.000 0.277 24 V C 0.705 176.804 176.094 0.009 0.000 1.590 24 V CA 1.289 63.593 62.300 0.007 0.000 1.019 24 V CB -0.730 31.100 31.823 0.011 0.000 0.828 24 V HN 2.051 10.241 8.190 0.000 0.000 0.427 25 T N -1.396 113.162 114.554 0.007 0.000 3.996 25 T HA -0.284 4.066 4.350 0.000 0.000 0.348 25 T C 0.418 175.127 174.700 0.015 0.000 0.757 25 T CA 1.757 63.862 62.100 0.008 0.000 1.898 25 T CB -2.882 65.989 68.868 0.005 0.000 1.861 25 T HN 2.679 10.919 8.240 0.000 0.000 0.821 26 S N -0.981 114.729 115.700 0.017 0.000 3.849 26 S HA 0.054 4.524 4.470 0.000 0.000 0.654 26 S C 0.123 174.742 174.600 0.030 0.000 1.808 26 S CA 1.175 59.389 58.200 0.024 0.000 1.951 26 S CB -1.164 62.051 63.200 0.025 0.000 0.330 26 S HN 2.069 10.379 8.310 0.000 0.000 1.627 27 L N -0.686 120.561 121.223 0.040 0.000 3.010 27 L HA 1.043 5.383 4.340 0.000 0.000 0.223 27 L C 0.449 177.361 176.870 0.069 0.000 1.864 27 L CA 0.491 55.359 54.840 0.046 0.000 2.442 27 L CB 0.030 42.113 42.059 0.041 0.000 2.319 27 L HN 1.345 9.575 8.230 0.000 0.000 0.633 28 S N -1.518 114.244 115.700 0.104 0.000 2.565 28 S HA 0.695 5.165 4.470 0.000 0.000 0.274 28 S C -1.838 172.950 174.600 0.313 0.000 1.144 28 S CA -0.120 58.189 58.200 0.181 0.000 0.849 28 S CB 1.318 64.644 63.200 0.210 0.000 1.103 28 S HN 0.934 9.244 8.310 0.000 0.000 0.455 29 V N 1.969 122.005 119.914 0.204 0.000 2.881 29 V HA 0.674 4.794 4.120 0.000 0.000 0.316 29 V C -0.455 175.620 176.094 -0.032 0.000 1.070 29 V CA -0.483 61.872 62.300 0.092 0.000 0.976 29 V CB 1.901 33.741 31.823 0.028 0.000 1.038 29 V HN 1.072 9.262 8.190 0.000 0.000 0.446 30 D N 2.338 122.617 120.400 -0.202 0.000 2.387 30 D HA 0.364 5.004 4.640 0.000 0.000 0.251 30 D C 0.685 176.910 176.300 -0.125 0.000 1.141 30 D CA -0.085 53.773 54.000 -0.236 0.000 0.987 30 D CB 1.593 42.203 40.800 -0.317 0.000 1.116 30 D HN 0.563 8.933 8.370 0.000 0.000 0.491 31 K N -0.268 120.076 120.400 -0.094 0.000 2.214 31 K HA 0.037 4.357 4.320 0.000 0.000 0.201 31 K C 1.823 178.389 176.600 -0.056 0.000 1.049 31 K CA 0.423 56.674 56.287 -0.061 0.000 0.978 31 K CB 0.037 32.511 32.500 -0.044 0.000 0.842 31 K HN 0.368 8.618 8.250 0.000 0.000 0.474 32 T N 1.328 115.861 114.554 -0.036 0.000 2.867 32 T HA -0.075 4.275 4.350 0.000 0.000 0.268 32 T C 1.088 175.725 174.700 -0.104 0.000 1.057 32 T CA 1.086 63.190 62.100 0.006 0.000 1.136 32 T CB -0.029 68.950 68.868 0.185 0.000 0.874 32 T HN 0.299 8.539 8.240 0.000 0.000 0.466 33 S N -0.464 115.087 115.700 -0.247 0.000 2.564 33 S HA 0.592 5.062 4.470 0.000 0.000 0.274 33 S C 0.435 174.893 174.600 -0.237 0.000 1.124 33 S CA -0.605 57.398 58.200 -0.329 0.000 0.869 33 S CB 1.770 64.551 63.200 -0.698 0.000 1.105 33 S HN 0.139 8.449 8.310 0.000 0.000 0.472 34 G N 0.889 109.585 108.800 -0.173 0.000 3.397 34 G HA2 0.214 4.174 3.960 0.000 0.000 0.248 34 G HA3 0.214 4.174 3.960 0.000 0.000 0.248 34 G C -0.019 174.810 174.900 -0.118 0.000 1.284 34 G CA -0.230 44.800 45.100 -0.117 0.000 1.570 34 G HN 0.605 8.895 8.290 0.000 0.000 0.587 35 E N 0.847 120.942 120.200 -0.175 0.000 2.257 35 E HA 0.066 4.416 4.350 0.000 0.000 0.278 35 E C 0.190 176.756 176.600 -0.056 0.000 1.049 35 E CA -0.094 56.224 56.400 -0.138 0.000 0.876 35 E CB 1.180 30.757 29.700 -0.206 0.000 1.035 35 E HN 0.317 8.677 8.360 0.000 0.000 0.419 36 K N 5.635 126.043 120.400 0.013 0.000 2.150 36 K HA 0.015 4.335 4.320 0.000 0.000 0.261 36 K C -0.020 176.678 176.600 0.163 0.000 1.127 36 K CA -0.326 56.011 56.287 0.085 0.000 0.989 36 K CB -0.117 32.412 32.500 0.048 0.000 1.475 36 K HN 0.482 8.732 8.250 0.000 0.000 0.391 37 H N 2.565 121.656 119.070 0.034 0.000 2.810 37 H HA 0.354 4.910 4.556 -0.000 0.000 0.316 37 H C -0.798 174.575 175.328 0.076 0.000 1.426 37 H CA -1.109 54.966 56.048 0.044 0.000 1.413 37 H CB 0.436 30.240 29.762 0.070 0.000 1.874 37 H HN 0.368 8.648 8.280 0.000 0.000 0.737 38 L N 0.533 121.625 121.223 -0.218 0.000 2.421 38 L HA 0.352 4.692 4.340 0.000 0.000 0.263 38 L C 0.361 177.051 176.870 -0.300 0.000 1.122 38 L CA -0.832 53.917 54.840 -0.152 0.000 0.804 38 L CB 0.593 42.642 42.059 -0.016 0.000 1.150 38 L HN 0.616 8.846 8.230 0.000 0.000 0.457 39 R N 2.124 122.596 120.500 -0.046 0.000 2.351 39 R HA 0.162 4.502 4.340 0.000 0.000 0.318 39 R C -0.474 175.877 176.300 0.086 0.000 1.055 39 R CA 0.001 56.122 56.100 0.034 0.000 0.968 39 R CB -0.078 30.308 30.300 0.143 0.000 0.974 39 R HN 0.675 8.945 8.270 0.000 0.000 0.439 40 H N -0.915 118.136 119.070 -0.031 0.000 3.151 40 H HA -0.173 4.383 4.556 -0.000 0.000 0.230 40 H C -0.925 174.168 175.328 -0.392 0.000 1.186 40 H CA 1.473 57.500 56.048 -0.035 0.000 1.124 40 H CB -2.101 27.547 29.762 -0.189 0.000 1.208 40 H HN 0.940 9.220 8.280 0.000 0.000 0.318 41 H N -2.533 116.257 119.070 -0.466 0.000 3.094 41 H HA 0.395 4.951 4.556 -0.000 0.000 0.335 41 H C -0.325 174.795 175.328 -0.348 0.000 1.254 41 H CA -1.440 54.232 56.048 -0.627 0.000 1.240 41 H CB 1.002 30.599 29.762 -0.276 0.000 1.936 41 H HN -0.060 8.220 8.280 0.000 0.000 0.536 42 I N 2.543 122.989 120.570 -0.208 0.000 3.279 42 I HA -0.232 3.938 4.170 0.000 0.000 0.327 42 I C 1.576 177.767 176.117 0.124 0.000 1.037 42 I CA 1.375 62.677 61.300 0.002 0.000 1.970 42 I CB -0.668 37.318 38.000 -0.023 0.000 1.069 42 I HN 0.960 9.170 8.210 0.000 0.000 0.417 43 T N 2.624 117.300 114.554 0.204 0.000 2.793 43 T HA 0.550 4.900 4.350 0.000 0.000 0.299 43 T C 1.019 175.788 174.700 0.115 0.000 1.038 43 T CA -0.062 62.153 62.100 0.191 0.000 0.948 43 T CB 0.938 69.895 68.868 0.148 0.000 1.231 43 T HN 0.687 8.927 8.240 0.000 0.000 0.538 44 A N -0.232 122.641 122.820 0.089 0.000 2.259 44 A HA 0.236 4.556 4.320 0.000 0.000 0.208 44 A C 0.844 178.472 177.584 0.073 0.000 1.201 44 A CA 0.764 52.836 52.037 0.058 0.000 0.824 44 A CB -0.822 18.199 19.000 0.036 0.000 0.838 44 A HN 0.882 9.032 8.150 0.000 0.000 0.485 45 D N -3.692 116.786 120.400 0.130 0.000 2.335 45 D HA 0.329 4.969 4.640 0.000 0.000 0.284 45 D C 0.965 177.362 176.300 0.162 0.000 1.096 45 D CA 0.760 54.854 54.000 0.157 0.000 0.844 45 D CB 0.302 41.229 40.800 0.211 0.000 1.454 45 D HN 0.410 8.780 8.370 0.000 0.000 0.526 46 G N -0.771 108.151 108.800 0.202 0.000 2.834 46 G HA2 -0.099 3.861 3.960 0.000 0.000 0.217 46 G HA3 -0.099 3.861 3.960 0.000 0.000 0.217 46 G C -0.423 174.491 174.900 0.023 0.000 0.974 46 G CA -0.685 44.456 45.100 0.068 0.000 0.826 46 G HN 0.109 8.399 8.290 0.000 0.000 0.584 47 Y N -1.009 119.322 120.300 0.052 0.000 2.771 47 Y HA 0.777 5.327 4.550 0.000 0.000 0.389 47 Y C 1.342 177.353 175.900 0.186 0.000 1.289 47 Y CA 0.254 58.397 58.100 0.071 0.000 1.485 47 Y CB 0.312 38.778 38.460 0.010 0.000 1.596 47 Y HN 0.212 8.492 8.280 0.000 0.000 0.721 48 Y N -1.802 118.601 120.300 0.172 0.000 1.866 48 Y HA 0.084 4.634 4.550 0.000 0.000 0.050 48 Y C -0.098 175.837 175.900 0.057 0.000 1.301 48 Y CA -0.519 57.655 58.100 0.124 0.000 1.659 48 Y CB -0.091 38.456 38.460 0.145 0.000 1.299 48 Y HN 0.241 8.521 8.280 0.000 0.000 0.171 49 R N 2.678 122.994 120.500 -0.307 0.000 3.130 49 R HA 0.452 4.792 4.340 0.000 0.000 0.348 49 R C 0.048 176.261 176.300 -0.146 0.000 1.241 49 R CA 0.496 56.364 56.100 -0.385 0.000 1.141 49 R CB 0.826 30.714 30.300 -0.686 0.000 1.453 49 R HN 0.724 8.994 8.270 0.000 0.000 0.590 50 G N 1.018 109.815 108.800 -0.004 0.000 2.418 50 G HA2 -0.268 3.692 3.960 0.000 0.000 0.206 50 G HA3 -0.268 3.692 3.960 0.000 0.000 0.206 50 G C -0.608 174.330 174.900 0.063 0.000 1.202 50 G CA -0.541 44.589 45.100 0.050 0.000 1.061 50 G HN 0.454 8.744 8.290 0.000 0.000 0.563 51 R N -1.285 119.217 120.500 0.002 0.000 3.446 51 R HA -0.222 4.118 4.340 0.000 0.000 0.615 51 R C 0.250 176.401 176.300 -0.247 0.000 0.241 51 R CA 1.396 57.453 56.100 -0.071 0.000 1.893 51 R CB -0.943 29.328 30.300 -0.047 0.000 0.853 51 R HN 1.101 9.371 8.270 0.000 0.000 0.626 52 K N 0.561 120.784 120.400 -0.295 0.000 3.066 52 K HA 0.098 4.418 4.320 0.000 0.000 0.168 52 K C -0.611 175.838 176.600 -0.253 0.000 1.076 52 K CA 0.608 56.572 56.287 -0.538 0.000 1.082 52 K CB 0.661 32.790 32.500 -0.618 0.000 0.700 52 K HN 0.483 8.733 8.250 0.000 0.000 0.403 53 V N 0.627 120.469 119.914 -0.120 0.000 2.621 53 V HA 0.028 4.148 4.120 0.000 0.000 0.300 53 V C 0.546 176.613 176.094 -0.045 0.000 1.031 53 V CA 0.283 62.554 62.300 -0.048 0.000 1.210 53 V CB -1.153 30.679 31.823 0.014 0.000 0.864 53 V HN 0.427 8.617 8.190 0.000 0.000 0.477 54 I N 2.063 122.608 120.570 -0.042 0.000 7.320 54 I HA -0.053 4.117 4.170 0.000 0.000 0.126 54 I C 0.604 176.698 176.117 -0.039 0.000 1.838 54 I CA 0.637 61.920 61.300 -0.028 0.000 2.037 54 I CB -1.038 36.956 38.000 -0.009 0.000 3.632 54 I HN 1.248 9.458 8.210 0.000 0.000 0.169 55 A N 5.432 128.228 122.820 -0.039 0.000 2.445 55 A HA 0.566 4.886 4.320 0.000 0.000 0.242 55 A C 0.794 178.374 177.584 -0.007 0.000 1.075 55 A CA 0.586 52.602 52.037 -0.035 0.000 0.777 55 A CB 0.432 19.415 19.000 -0.029 0.000 1.013 55 A HN 1.019 9.169 8.150 0.000 0.000 0.493 56 K N 0.000 120.406 120.400 0.009 0.000 0.000 56 K HA 0.000 4.320 4.320 0.000 0.000 0.000 56 K CA 0.000 56.302 56.287 0.025 0.000 0.000 56 K CB 0.000 32.511 32.500 0.018 0.000 0.000 56 K HN 0.000 8.250 8.250 0.000 0.000 0.000