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 1wwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVVSGQKQD RQGGERRRSQ LDRDQCAYCK EKGHWAKDCP KKPRGPRGPR DATA SEQUENCE PQTSLL 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 4.319 4.320 -0.001 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 T N 1.698 116.251 114.554 -0.002 0.000 3.071 2 T HA 0.166 4.515 4.350 -0.002 0.000 0.311 2 T C -1.551 173.148 174.700 -0.002 0.000 1.042 2 T CA 0.277 62.376 62.100 -0.002 0.000 1.028 2 T CB 0.586 69.453 68.868 -0.002 0.000 1.068 2 T HN -0.073 8.166 8.240 -0.002 0.000 0.451 3 V N 5.072 124.985 119.914 -0.002 0.000 2.289 3 V HA 0.543 4.662 4.120 -0.002 0.000 0.272 3 V C -1.464 174.629 176.094 -0.002 0.000 1.026 3 V CA -0.631 61.667 62.300 -0.002 0.000 0.807 3 V CB 0.168 31.990 31.823 -0.002 0.000 1.044 3 V HN 0.367 8.556 8.190 -0.002 0.000 0.443 4 V N 7.371 127.284 119.914 -0.002 0.000 2.809 4 V HA 0.180 4.298 4.120 -0.003 0.000 0.290 4 V C -1.963 174.129 176.094 -0.003 0.000 1.305 4 V CA 0.074 62.372 62.300 -0.003 0.000 0.939 4 V CB 0.900 32.721 31.823 -0.003 0.000 1.081 4 V HN 0.028 8.217 8.190 -0.002 0.000 0.439 5 S N 5.902 121.600 115.700 -0.003 0.000 2.633 5 S HA 0.247 4.715 4.470 -0.004 0.000 0.271 5 S C -1.645 172.953 174.600 -0.004 0.000 1.112 5 S CA -0.529 57.669 58.200 -0.003 0.000 0.828 5 S CB 1.682 64.880 63.200 -0.003 0.000 1.086 5 S HN -0.038 8.270 8.310 -0.003 0.000 0.461 6 G N 0.573 109.371 108.800 -0.004 0.000 2.683 6 G HA2 0.242 4.200 3.960 -0.004 0.000 0.299 6 G HA3 0.242 4.199 3.960 -0.005 0.000 0.299 6 G C -1.577 173.321 174.900 -0.004 0.000 1.432 6 G CA 0.694 45.792 45.100 -0.004 0.000 0.978 6 G HN 0.180 8.467 8.290 -0.004 0.000 0.513 7 Q N 0.492 120.289 119.800 -0.004 0.000 2.709 7 Q HA 0.052 4.390 4.340 -0.005 0.000 0.232 7 Q C -1.331 174.667 176.000 -0.004 0.000 0.856 7 Q CA 0.333 56.133 55.803 -0.004 0.000 0.788 7 Q CB 1.238 29.974 28.738 -0.004 0.000 1.386 7 Q HN 0.019 8.287 8.270 -0.004 0.000 0.453 8 K N 1.965 122.362 120.400 -0.005 0.000 2.578 8 K HA 0.273 4.591 4.320 -0.004 0.000 0.269 8 K C -1.642 174.955 176.600 -0.005 0.000 0.941 8 K CA -0.243 56.041 56.287 -0.005 0.000 0.847 8 K CB 1.856 34.354 32.500 -0.005 0.000 1.397 8 K HN -0.051 8.196 8.250 -0.005 0.000 0.422 9 Q N 3.167 122.964 119.800 -0.005 0.000 2.397 9 Q HA 0.197 4.534 4.340 -0.006 0.000 0.260 9 Q C -1.692 174.305 176.000 -0.005 0.000 1.002 9 Q CA 0.033 55.833 55.803 -0.005 0.000 0.716 9 Q CB 1.076 29.811 28.738 -0.005 0.000 1.258 9 Q HN 0.282 8.549 8.270 -0.005 0.000 0.477 10 D N 0.195 120.592 120.400 -0.006 0.000 2.886 10 D HA 0.215 4.852 4.640 -0.005 0.000 0.216 10 D C -0.886 175.410 176.300 -0.006 0.000 1.256 10 D CA -0.229 53.768 54.000 -0.006 0.000 0.844 10 D CB 1.312 42.109 40.800 -0.005 0.000 1.669 10 D HN -0.047 8.319 8.370 -0.006 0.000 0.513 11 R N 0.841 121.337 120.500 -0.007 0.000 2.594 11 R HA 0.249 4.584 4.340 -0.008 0.000 0.265 11 R C -1.711 174.585 176.300 -0.007 0.000 1.070 11 R CA 0.303 56.399 56.100 -0.007 0.000 0.909 11 R CB 1.815 32.110 30.300 -0.009 0.000 1.243 11 R HN 0.388 8.654 8.270 -0.006 0.000 0.455 12 Q N 0.685 120.480 119.800 -0.007 0.000 2.416 12 Q HA 0.459 4.795 4.340 -0.007 0.000 0.279 12 Q C -0.569 175.426 176.000 -0.008 0.000 1.101 12 Q CA -0.536 55.263 55.803 -0.007 0.000 0.830 12 Q CB 1.896 30.630 28.738 -0.006 0.000 1.402 12 Q HN 0.224 8.490 8.270 -0.008 0.000 0.445 13 G N -0.452 108.343 108.800 -0.007 0.000 3.019 13 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.686 13 G HA3 -0.176 3.779 3.960 -0.009 0.000 0.686 13 G C -0.687 174.208 174.900 -0.009 0.000 1.056 13 G CA -0.440 44.655 45.100 -0.008 0.000 0.774 13 G HN 0.601 8.887 8.290 -0.007 0.000 0.583 14 G N 0.446 109.241 108.800 -0.009 0.000 2.527 14 G HA2 -0.055 3.900 3.960 -0.008 0.000 0.248 14 G HA3 -0.055 3.900 3.960 -0.008 0.000 0.248 14 G C -1.158 173.735 174.900 -0.011 0.000 1.231 14 G CA -0.060 45.035 45.100 -0.009 0.000 0.838 14 G HN 0.070 8.355 8.290 -0.008 0.000 0.570 15 E N 2.974 123.167 120.200 -0.012 0.000 2.748 15 E HA 0.068 4.408 4.350 -0.016 0.000 0.320 15 E C -0.190 176.402 176.600 -0.014 0.000 0.996 15 E CA 0.064 56.455 56.400 -0.015 0.000 0.835 15 E CB 1.504 31.193 29.700 -0.018 0.000 1.265 15 E HN -0.142 8.211 8.360 -0.010 0.000 0.420 16 R N 6.025 126.516 120.500 -0.015 0.000 2.064 16 R HA -0.085 4.249 4.340 -0.011 0.000 0.228 16 R C 0.075 176.366 176.300 -0.016 0.000 1.144 16 R CA 2.146 58.238 56.100 -0.014 0.000 0.932 16 R CB 0.515 30.807 30.300 -0.014 0.000 0.833 16 R HN 0.533 8.793 8.270 -0.017 0.000 0.429 17 R N -3.495 116.993 120.500 -0.020 0.000 2.502 17 R HA 0.045 4.539 4.340 -0.020 -0.167 0.178 17 R C -2.215 174.068 176.300 -0.028 0.000 1.235 17 R CA 0.423 56.511 56.100 -0.021 0.000 1.159 17 R CB 0.072 30.362 30.300 -0.018 0.000 1.385 17 R HN -0.018 8.238 8.270 -0.023 0.000 0.767 18 R N -1.930 118.550 120.500 -0.033 0.000 2.502 18 R HA 0.043 4.359 4.340 -0.041 0.000 0.178 18 R C -1.311 174.962 176.300 -0.045 0.000 1.235 18 R CA -0.433 55.641 56.100 -0.042 0.000 1.159 18 R CB -0.775 29.494 30.300 -0.052 0.000 1.385 18 R HN -0.088 8.273 8.270 -0.030 -0.109 0.767 19 S N -0.092 115.586 115.700 -0.037 0.000 2.743 19 S HA -0.464 4.155 4.470 -0.029 -0.167 0.629 19 S C -0.058 174.521 174.600 -0.037 0.000 3.251 19 S CA 1.930 60.109 58.200 -0.035 0.000 3.727 19 S CB 0.014 63.191 63.200 -0.039 0.000 0.334 19 S HN -0.466 7.943 8.310 -0.033 -0.118 1.636 20 Q N 0.597 120.375 119.800 -0.037 0.000 2.244 20 Q HA 0.049 4.370 4.340 -0.032 0.000 0.239 20 Q C -0.261 175.710 176.000 -0.049 0.000 0.890 20 Q CA -0.187 55.594 55.803 -0.036 0.000 0.964 20 Q CB -0.799 27.922 28.738 -0.029 0.000 1.076 20 Q HN 0.248 8.496 8.270 -0.036 0.000 0.447 21 L N 3.614 124.799 121.223 -0.062 0.000 2.737 21 L HA -0.177 4.352 4.340 -0.096 -0.247 0.288 21 L C -1.224 175.590 176.870 -0.093 0.000 1.185 21 L CA 0.466 55.251 54.840 -0.091 0.000 1.127 21 L CB -0.911 41.084 42.059 -0.106 0.000 1.432 21 L HN -0.256 7.834 8.230 -0.058 0.105 0.449 22 D N 4.969 125.321 120.400 -0.080 0.000 2.368 22 D HA -0.080 4.536 4.640 -0.039 0.000 0.240 22 D C 1.129 177.382 176.300 -0.077 0.000 1.169 22 D CA 0.553 54.520 54.000 -0.055 0.000 0.906 22 D CB 1.697 42.479 40.800 -0.031 0.000 1.187 22 D HN -0.124 8.324 8.370 -0.075 -0.123 0.435 23 R N 0.077 120.568 120.500 -0.014 0.000 2.328 23 R HA -0.205 4.104 4.340 -0.051 0.000 0.207 23 R C -0.685 175.715 176.300 0.167 0.000 1.056 23 R CA 1.775 57.901 56.100 0.043 0.000 1.016 23 R CB -0.063 30.307 30.300 0.118 0.000 0.872 23 R HN 0.349 8.624 8.270 0.008 0.000 0.471 24 D N -4.866 115.595 120.400 0.101 0.000 2.673 24 D HA 0.102 5.012 4.640 0.449 0.000 0.278 24 D C -2.267 174.054 176.300 0.035 0.000 1.393 24 D CA -0.265 53.848 54.000 0.187 0.000 0.805 24 D CB 0.147 41.038 40.800 0.152 0.000 1.110 24 D HN 0.018 8.338 8.370 0.032 0.070 0.476 25 Q N -0.700 119.043 119.800 -0.095 0.000 2.333 25 Q HA 0.164 4.434 4.340 -0.115 0.000 0.268 25 Q C -0.722 175.146 176.000 -0.220 0.000 1.007 25 Q CA -1.416 54.305 55.803 -0.136 0.000 0.810 25 Q CB 2.524 31.199 28.738 -0.105 0.000 1.264 25 Q HN -0.418 7.613 8.270 -0.154 0.147 0.452 26 C N 7.194 126.356 119.300 -0.229 0.000 2.596 26 C HA -0.124 4.229 4.460 -0.180 0.000 0.414 26 C C 0.251 175.182 174.990 -0.099 0.000 1.396 26 C CA -0.112 58.793 59.018 -0.187 0.000 1.698 26 C CB 0.585 28.160 27.740 -0.275 0.000 2.572 26 C HN 0.671 8.622 8.230 -0.273 0.115 0.604 27 A N 7.344 130.121 122.820 -0.072 0.000 2.640 27 A HA 0.132 4.413 4.320 -0.066 0.000 0.282 27 A C -1.477 176.142 177.584 0.059 0.000 1.357 27 A CA 0.444 52.453 52.037 -0.046 0.000 0.946 27 A CB -1.088 17.847 19.000 -0.108 0.000 1.065 27 A HN 0.632 8.730 8.150 -0.087 0.000 0.541 28 Y N -1.547 118.736 120.300 -0.029 0.000 2.921 28 Y HA 0.033 4.581 4.550 -0.003 0.000 0.246 28 Y C 0.384 176.295 175.900 0.018 0.000 1.030 28 Y CA 1.361 59.466 58.100 0.008 0.000 1.338 28 Y CB 2.121 40.612 38.460 0.051 0.000 1.493 28 Y HN -0.390 7.902 8.280 0.170 0.090 0.452 29 C N -3.879 115.597 119.300 0.295 0.000 2.791 29 C HA 0.273 4.818 4.460 0.143 0.000 0.288 29 C C -0.213 174.824 174.990 0.078 0.000 1.271 29 C CA -0.355 58.777 59.018 0.190 0.000 1.726 29 C CB 2.493 30.387 27.740 0.256 0.000 2.145 29 C HN -0.189 8.241 8.230 0.333 0.000 0.572 30 K N -3.427 116.998 120.400 0.041 0.000 3.343 30 K HA -0.306 4.168 4.320 -0.038 -0.178 0.280 30 K C -1.706 174.872 176.600 -0.036 0.000 1.330 30 K CA 0.607 56.886 56.287 -0.015 0.000 0.824 30 K CB -2.753 29.740 32.500 -0.011 0.000 1.603 30 K HN -0.105 8.180 8.250 0.058 0.000 0.518 31 E N 0.093 120.250 120.200 -0.072 0.000 2.174 31 E HA 0.115 4.439 4.350 -0.043 0.000 0.282 31 E C -1.016 175.435 176.600 -0.248 0.000 0.992 31 E CA -1.357 54.974 56.400 -0.114 0.000 0.803 31 E CB 1.314 31.014 29.700 -0.000 0.000 1.090 31 E HN -0.603 7.716 8.360 -0.067 0.000 0.396 32 K N 6.089 126.414 120.400 -0.124 0.000 2.234 32 K HA -0.083 4.283 4.320 -0.123 -0.120 0.282 32 K C 0.243 176.807 176.600 -0.060 0.000 1.039 32 K CA 0.316 56.547 56.287 -0.094 0.000 0.928 32 K CB 0.594 33.071 32.500 -0.039 0.000 1.039 32 K HN 0.630 8.841 8.250 -0.064 0.000 0.470 33 G N 7.239 116.022 108.800 -0.029 0.000 3.033 33 G HA2 -0.100 3.970 3.960 0.069 0.000 0.196 33 G HA3 -0.100 3.903 3.960 0.071 0.000 0.196 33 G C -1.186 173.795 174.900 0.135 0.000 1.078 33 G CA -0.361 44.773 45.100 0.057 0.000 0.805 33 G HN 0.491 8.769 8.290 -0.019 0.000 0.472 34 H N -0.085 119.067 119.070 0.137 0.000 2.670 34 H HA 0.271 4.929 4.556 0.171 0.000 0.361 34 H C -1.860 173.641 175.328 0.289 0.000 1.169 34 H CA -2.039 54.113 56.048 0.174 0.000 1.198 34 H CB 1.718 31.538 29.762 0.097 0.000 1.700 34 H HN -0.506 7.576 8.280 -0.329 0.000 0.542 35 W N -2.448 118.938 121.300 0.144 0.000 2.332 35 W HA 0.091 4.762 4.660 0.019 0.000 0.351 35 W C 1.615 178.229 176.519 0.157 0.000 1.195 35 W CA -0.559 56.835 57.345 0.083 0.000 1.334 35 W CB 1.050 30.542 29.460 0.052 0.000 1.206 35 W HN 0.143 8.642 8.180 0.533 0.000 0.637 36 A N 3.018 125.965 122.820 0.212 0.000 1.940 36 A HA -0.336 4.095 4.320 0.185 0.000 0.219 36 A C 1.859 179.508 177.584 0.108 0.000 1.176 36 A CA 3.132 55.265 52.037 0.159 0.000 0.631 36 A CB -0.348 18.733 19.000 0.134 0.000 0.814 36 A HN 0.512 8.683 8.150 0.036 0.000 0.446 37 K N -6.507 114.010 120.400 0.195 0.000 2.442 37 K HA -0.193 4.169 4.320 0.069 0.000 0.198 37 K C -0.210 176.438 176.600 0.079 0.000 1.042 37 K CA 1.518 57.886 56.287 0.134 0.000 0.958 37 K CB -0.455 32.163 32.500 0.197 0.000 0.766 37 K HN 0.060 8.488 8.250 0.308 0.006 0.474 38 D N -3.046 117.428 120.400 0.124 0.000 2.599 38 D HA 0.158 4.792 4.640 -0.009 0.000 0.249 38 D C -0.825 175.441 176.300 -0.057 0.000 1.313 38 D CA -0.332 53.696 54.000 0.046 0.000 0.815 38 D CB 1.317 42.177 40.800 0.100 0.000 1.077 38 D HN -0.240 8.041 8.370 0.229 0.226 0.492 39 C N 1.355 120.616 119.300 -0.066 0.000 2.632 39 C HA 0.478 4.763 4.460 -0.292 0.000 0.415 39 C C 0.050 174.857 174.990 -0.305 0.000 1.332 39 C CA -2.725 56.181 59.018 -0.188 0.000 1.874 39 C CB 0.155 27.767 27.740 -0.213 0.000 2.596 39 C HN -0.228 7.800 8.230 -0.060 0.166 0.590 40 P HA -0.003 4.298 4.420 -0.197 0.000 0.242 40 P C -0.840 176.383 177.300 -0.128 0.000 1.197 40 P CA 1.187 64.154 63.100 -0.222 0.000 0.765 40 P CB -0.272 31.296 31.700 -0.220 0.000 0.936 41 K N -2.807 117.517 120.400 -0.127 0.000 2.414 41 K HA 0.012 4.333 4.320 0.001 0.000 0.204 41 K C -0.390 176.142 176.600 -0.113 0.000 1.026 41 K CA -0.681 55.592 56.287 -0.022 0.000 1.108 41 K CB 0.962 33.553 32.500 0.150 0.000 0.855 41 K HN -0.669 7.388 8.250 -0.182 0.084 0.517 42 K N 0.824 121.038 120.400 -0.311 0.000 2.202 42 K HA 0.118 4.127 4.320 -0.518 0.000 0.264 42 K C -1.574 174.967 176.600 -0.099 0.000 1.010 42 K CA -1.565 54.513 56.287 -0.348 0.000 0.940 42 K CB -0.131 32.146 32.500 -0.372 0.000 0.983 42 K HN -0.648 7.273 8.250 -0.285 0.157 0.475 43 P HA 0.268 4.699 4.420 0.018 0.000 0.276 43 P C -1.636 175.659 177.300 -0.008 0.000 1.261 43 P CA -0.214 62.894 63.100 0.014 0.000 0.800 43 P CB 0.973 32.704 31.700 0.051 0.000 1.066 44 R N -0.689 119.811 120.500 -0.000 0.000 2.522 44 R HA 0.134 4.470 4.340 -0.006 0.000 0.273 44 R C -0.695 175.606 176.300 0.001 0.000 1.133 44 R CA -0.330 55.767 56.100 -0.005 0.000 0.969 44 R CB 2.225 32.517 30.300 -0.014 0.000 1.235 44 R HN 0.425 8.700 8.270 0.008 0.000 0.433 45 G N 4.327 113.128 108.800 0.002 0.000 2.343 45 G HA2 -0.109 3.922 3.960 0.002 0.000 0.465 45 G HA3 -0.109 3.854 3.960 0.005 0.000 0.465 45 G C -2.486 172.418 174.900 0.006 0.000 1.282 45 G CA -0.728 44.375 45.100 0.004 0.000 0.996 45 G HN -0.091 8.199 8.290 0.001 0.000 0.521 46 P HA 0.110 4.533 4.420 0.005 0.000 0.276 46 P C -0.944 176.358 177.300 0.003 0.000 1.230 46 P CA -0.711 62.392 63.100 0.005 0.000 0.776 46 P CB 0.928 32.631 31.700 0.005 0.000 0.888 47 R N 2.054 122.555 120.500 0.001 0.000 2.513 47 R HA -0.148 4.191 4.340 -0.001 0.000 0.333 47 R C 0.150 176.450 176.300 0.000 0.000 0.925 47 R CA 1.175 57.275 56.100 -0.000 0.000 1.072 47 R CB 0.085 30.384 30.300 -0.001 0.000 0.914 47 R HN 0.385 8.656 8.270 0.002 0.000 0.408 48 G N 5.346 114.146 108.800 -0.000 0.000 3.112 48 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.234 48 G HA3 -0.063 3.898 3.960 0.001 0.000 0.234 48 G C -2.479 172.421 174.900 0.000 0.000 3.847 48 G CA -0.322 44.778 45.100 0.000 0.000 0.449 48 G HN -0.127 8.163 8.290 -0.001 0.000 0.332 49 P HA 0.182 4.602 4.420 -0.000 0.000 0.252 49 P C -1.381 175.918 177.300 -0.000 0.000 1.727 49 P CA -0.521 62.578 63.100 -0.001 0.000 1.134 49 P CB -0.719 30.980 31.700 -0.002 0.000 1.876 50 R N 3.188 123.688 120.500 0.000 0.000 2.721 50 R HA 0.236 4.577 4.340 0.000 0.000 0.272 50 R C -1.266 175.035 176.300 0.001 0.000 1.721 50 R CA -1.403 54.698 56.100 0.001 0.000 1.325 50 R CB 1.094 31.394 30.300 0.001 0.000 1.271 50 R HN -0.371 7.884 8.270 0.001 0.016 0.556 51 P HA 0.028 4.450 4.420 0.002 0.000 0.215 51 P C -0.084 177.217 177.300 0.002 0.000 1.160 51 P CA 0.492 63.593 63.100 0.002 0.000 0.869 51 P CB 0.924 32.625 31.700 0.002 0.000 0.782 52 Q N -1.115 118.686 119.800 0.001 0.000 2.536 52 Q HA 0.147 4.488 4.340 0.001 0.000 0.231 52 Q C -1.500 174.501 176.000 0.001 0.000 0.811 52 Q CA 0.281 56.085 55.803 0.001 0.000 0.966 52 Q CB 1.122 29.861 28.738 0.001 0.000 1.512 52 Q HN -0.318 7.952 8.270 0.001 0.000 0.456 53 T N 1.098 115.652 114.554 0.001 0.000 2.978 53 T HA 0.087 4.438 4.350 0.000 0.000 0.278 53 T C 0.020 174.720 174.700 0.000 0.000 0.945 53 T CA 0.213 62.313 62.100 0.000 0.000 1.070 53 T CB -0.454 68.414 68.868 0.000 0.000 0.948 53 T HN -0.041 8.199 8.240 0.001 0.000 0.617 54 S N 4.897 120.597 115.700 0.000 0.000 2.624 54 S HA 0.014 4.551 4.470 0.000 -0.067 0.263 54 S C -0.568 174.032 174.600 0.000 0.000 1.287 54 S CA -0.049 58.151 58.200 0.000 0.000 0.990 54 S CB 0.889 64.089 63.200 0.000 0.000 0.950 54 S HN 0.199 8.509 8.310 0.000 0.000 0.561 55 L N 4.001 125.224 121.223 0.000 0.000 2.372 55 L HA 0.357 4.697 4.340 -0.000 0.000 0.273 55 L C -1.529 175.341 176.870 -0.000 0.000 0.989 55 L CA -0.450 54.390 54.840 -0.000 0.000 0.841 55 L CB 0.259 42.318 42.059 -0.000 0.000 1.225 55 L HN 0.197 8.427 8.230 0.000 0.000 0.414 56 L N 0.000 121.223 121.223 -0.000 0.000 0.000 56 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 56 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 56 L HN 0.000 8.230 8.230 -0.000 0.000 0.000