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 2zw0_1_A DATA FIRST_RESID 0 DATA SEQUENCE MDTYKLILNG KTLKGETTTE AVDAATAEKV FKQYANEHGV DGEWTYDPET DATA SEQUENCE KTFTVTE 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.331 176.300 0.052 0.000 1.140 0 M CA 0.000 55.334 55.300 0.057 0.000 0.988 0 M CB 0.000 32.644 32.600 0.073 0.000 1.302 1 D N 1.766 122.208 120.400 0.070 0.000 2.399 1 D HA 0.243 4.901 4.640 0.030 0.000 0.241 1 D C -0.361 175.880 176.300 -0.098 0.000 1.133 1 D CA 0.721 54.695 54.000 -0.043 0.000 0.890 1 D CB 0.949 41.698 40.800 -0.084 0.000 1.201 1 D HN 0.394 nan 8.370 nan 0.000 0.432 2 T N 2.031 116.455 114.554 -0.218 0.000 2.799 2 T HA 0.339 4.707 4.350 0.030 0.000 0.286 2 T C -0.448 174.050 174.700 -0.336 0.000 0.973 2 T CA -0.343 61.682 62.100 -0.125 0.000 1.035 2 T CB 0.201 69.047 68.868 -0.036 0.000 0.932 2 T HN 0.097 nan 8.240 nan 0.000 0.469 3 Y N 1.706 122.148 120.300 0.237 0.000 2.409 3 Y HA 0.509 5.075 4.550 0.025 0.000 0.339 3 Y C 0.694 176.906 175.900 0.520 0.000 1.033 3 Y CA -1.021 57.326 58.100 0.411 0.000 1.094 3 Y CB 1.423 40.183 38.460 0.501 0.000 1.210 3 Y HN 0.376 nan 8.280 nan 0.000 0.456 4 K N 2.548 123.254 120.400 0.511 0.000 2.156 4 K HA 0.625 4.963 4.320 0.030 0.000 0.254 4 K C -1.642 174.976 176.600 0.030 0.000 0.950 4 K CA -1.049 55.380 56.287 0.237 0.000 0.849 4 K CB 2.019 34.577 32.500 0.096 0.000 1.100 4 K HN 0.412 nan 8.250 nan 0.000 0.434 5 L N 3.754 124.721 121.223 -0.427 0.000 2.349 5 L HA 0.479 4.837 4.340 0.030 0.000 0.278 5 L C -1.358 175.317 176.870 -0.326 0.000 0.996 5 L CA -0.332 54.131 54.840 -0.629 0.000 0.825 5 L CB 1.090 42.321 42.059 -1.380 0.000 1.243 5 L HN 0.561 nan 8.230 nan 0.000 0.412 6 I N 6.210 126.656 120.570 -0.207 0.000 2.321 6 I HA 0.298 4.486 4.170 0.030 0.000 0.291 6 I C -0.870 175.130 176.117 -0.195 0.000 0.998 6 I CA -0.528 60.674 61.300 -0.164 0.000 1.227 6 I CB 1.328 39.265 38.000 -0.105 0.000 1.368 6 I HN 0.467 nan 8.210 nan 0.000 0.466 7 L N 6.890 128.011 121.223 -0.169 0.000 2.264 7 L HA 0.333 4.691 4.340 0.030 0.000 0.287 7 L C -0.044 176.760 176.870 -0.111 0.000 1.039 7 L CA 0.025 54.773 54.840 -0.153 0.000 0.829 7 L CB 0.173 42.175 42.059 -0.095 0.000 1.211 7 L HN 0.479 nan 8.230 nan 0.000 0.427 8 N N 2.441 121.069 118.700 -0.119 0.000 3.083 8 N HA 0.318 5.076 4.740 0.030 0.000 0.260 8 N C 0.421 175.889 175.510 -0.069 0.000 1.163 8 N CA -0.364 52.635 53.050 -0.084 0.000 1.060 8 N CB 0.855 39.292 38.487 -0.082 0.000 1.345 8 N HN 0.759 nan 8.380 nan 0.000 0.515 9 G N 0.279 109.048 108.800 -0.052 0.000 2.537 9 G HA2 0.051 4.029 3.960 0.030 0.000 0.273 9 G HA3 0.051 4.029 3.960 0.030 0.000 0.273 9 G C 0.737 175.622 174.900 -0.024 0.000 1.189 9 G CA -0.446 44.634 45.100 -0.033 0.000 0.881 9 G HN 0.353 nan 8.290 nan 0.000 0.535 10 K N -0.602 119.789 120.400 -0.015 0.000 2.057 10 K HA -0.055 4.283 4.320 0.030 0.000 0.207 10 K C 2.283 178.878 176.600 -0.009 0.000 1.049 10 K CA 1.915 58.195 56.287 -0.011 0.000 0.931 10 K CB 0.002 32.498 32.500 -0.006 0.000 0.714 10 K HN 0.445 nan 8.250 nan 0.000 0.440 11 T N 0.072 114.622 114.554 -0.006 0.000 3.085 11 T HA 0.214 4.582 4.350 0.030 0.000 0.241 11 T C 0.299 174.995 174.700 -0.006 0.000 0.988 11 T CA -0.080 62.017 62.100 -0.004 0.000 1.117 11 T CB 0.394 69.262 68.868 0.000 0.000 0.978 11 T HN -0.073 nan 8.240 nan 0.000 0.454 12 L N 2.519 123.740 121.223 -0.004 0.000 2.265 12 L HA 0.483 4.841 4.340 0.030 0.000 0.288 12 L C -0.374 176.487 176.870 -0.015 0.000 1.058 12 L CA -0.290 54.547 54.840 -0.005 0.000 0.809 12 L CB 0.909 42.971 42.059 0.006 0.000 1.179 12 L HN -0.027 nan 8.230 nan 0.000 0.429 13 K N 2.149 122.537 120.400 -0.021 0.000 2.426 13 K HA 0.894 5.232 4.320 0.030 0.000 0.251 13 K C -0.285 176.292 176.600 -0.039 0.000 0.941 13 K CA -0.732 55.535 56.287 -0.034 0.000 0.808 13 K CB 2.630 35.109 32.500 -0.034 0.000 1.265 13 K HN 0.703 nan 8.250 nan 0.000 0.432 14 G N 0.969 109.735 108.800 -0.056 0.000 2.340 14 G HA2 0.336 4.314 3.960 0.030 0.000 0.299 14 G HA3 0.336 4.314 3.960 0.030 0.000 0.299 14 G C -1.786 173.052 174.900 -0.102 0.000 1.291 14 G CA -0.683 44.377 45.100 -0.068 0.000 0.841 14 G HN 0.464 nan 8.290 nan 0.000 0.500 15 E N -1.019 119.110 120.200 -0.117 0.000 2.343 15 E HA 0.643 5.011 4.350 0.030 0.000 0.278 15 E C -1.187 175.311 176.600 -0.171 0.000 0.910 15 E CA -0.702 55.610 56.400 -0.146 0.000 0.757 15 E CB 2.800 32.441 29.700 -0.099 0.000 1.218 15 E HN 0.527 nan 8.360 nan 0.000 0.435 16 T N 0.285 114.706 114.554 -0.223 0.000 2.754 16 T HA 0.675 5.043 4.350 0.030 0.000 0.296 16 T C -1.421 173.237 174.700 -0.071 0.000 1.205 16 T CA -0.310 61.680 62.100 -0.182 0.000 1.009 16 T CB 1.840 70.509 68.868 -0.332 0.000 1.368 16 T HN 0.602 nan 8.240 nan 0.000 0.509 17 T N -1.085 113.526 114.554 0.094 0.000 2.864 17 T HA 0.771 5.139 4.350 0.030 0.000 0.299 17 T C -0.812 174.107 174.700 0.366 0.000 1.166 17 T CA -0.700 61.567 62.100 0.279 0.000 1.007 17 T CB 1.739 70.703 68.868 0.160 0.000 1.219 17 T HN 0.717 nan 8.240 nan 0.000 0.506 18 T N 0.091 114.880 114.554 0.391 0.000 2.889 18 T HA 0.482 4.850 4.350 0.030 0.000 0.315 18 T C -1.809 173.002 174.700 0.185 0.000 1.291 18 T CA -0.598 61.606 62.100 0.174 0.000 1.028 18 T CB 1.864 70.706 68.868 -0.044 0.000 1.235 18 T HN 0.756 nan 8.240 nan 0.000 0.491 19 E N 1.192 121.464 120.200 0.121 0.000 2.191 19 E HA 0.716 5.084 4.350 0.030 0.000 0.278 19 E C -0.678 175.994 176.600 0.121 0.000 0.972 19 E CA -0.867 55.617 56.400 0.142 0.000 0.804 19 E CB 1.849 31.600 29.700 0.085 0.000 1.110 19 E HN 0.748 nan 8.360 nan 0.000 0.394 20 A N 1.877 124.819 122.820 0.204 0.000 2.599 20 A HA 0.286 4.624 4.320 0.030 0.000 0.290 20 A C 0.178 177.855 177.584 0.155 0.000 1.101 20 A CA -0.682 51.416 52.037 0.101 0.000 0.674 20 A CB 1.090 20.061 19.000 -0.048 0.000 1.277 20 A HN 0.458 nan 8.150 nan 0.000 0.419 21 V N 0.136 120.084 119.914 0.056 0.000 2.490 21 V HA 0.092 4.230 4.120 0.030 0.000 0.250 21 V C 0.323 176.473 176.094 0.094 0.000 1.061 21 V CA 3.083 65.421 62.300 0.064 0.000 1.064 21 V CB -0.876 30.956 31.823 0.016 0.000 0.670 21 V HN 1.115 nan 8.190 nan 0.000 0.461 22 D N -3.674 116.727 120.400 0.003 0.000 2.692 22 D HA 0.455 5.114 4.640 0.030 0.000 0.290 22 D C 0.417 176.414 176.300 -0.505 0.000 1.281 22 D CA 0.051 54.020 54.000 -0.051 0.000 0.804 22 D CB 0.939 41.721 40.800 -0.031 0.000 1.331 22 D HN -0.009 nan 8.370 nan 0.000 0.432 23 A N 0.198 122.699 122.820 -0.532 0.000 1.933 23 A HA 0.163 4.501 4.320 0.030 0.000 0.218 23 A C 2.139 179.492 177.584 -0.386 0.000 1.175 23 A CA 2.576 54.181 52.037 -0.721 0.000 0.628 23 A CB -1.304 17.327 19.000 -0.615 0.000 0.814 23 A HN 0.813 nan 8.150 nan 0.000 0.444 24 A N -0.916 121.741 122.820 -0.272 0.000 1.908 24 A HA -0.117 4.221 4.320 0.030 0.000 0.218 24 A C 2.304 179.730 177.584 -0.264 0.000 1.181 24 A CA 2.393 54.300 52.037 -0.217 0.000 0.627 24 A CB -1.184 17.726 19.000 -0.150 0.000 0.818 24 A HN 0.444 nan 8.150 nan 0.000 0.445 25 T N 0.008 114.398 114.554 -0.273 0.000 2.812 25 T HA 0.102 4.470 4.350 0.030 0.000 0.264 25 T C 2.251 176.744 174.700 -0.345 0.000 1.042 25 T CA 1.291 63.240 62.100 -0.251 0.000 1.140 25 T CB -0.415 68.344 68.868 -0.181 0.000 0.870 25 T HN 0.584 nan 8.240 nan 0.000 0.445 26 A N 1.478 124.010 122.820 -0.481 0.000 1.933 26 A HA -0.149 4.190 4.320 0.030 0.000 0.218 26 A C 2.161 179.255 177.584 -0.817 0.000 1.175 26 A CA 1.843 53.487 52.037 -0.654 0.000 0.628 26 A CB -0.615 17.951 19.000 -0.723 0.000 0.814 26 A HN 0.591 nan 8.150 nan 0.000 0.444 27 E N 0.021 119.818 120.200 -0.673 0.000 2.204 27 E HA -0.204 4.164 4.350 0.030 0.000 0.195 27 E C 1.821 178.124 176.600 -0.496 0.000 0.990 27 E CA 1.272 57.215 56.400 -0.761 0.000 0.821 27 E CB -0.074 29.168 29.700 -0.763 0.000 0.750 27 E HN 0.664 nan 8.360 nan 0.000 0.477 28 K N -0.119 120.053 120.400 -0.379 0.000 2.057 28 K HA -0.131 4.207 4.320 0.030 0.000 0.207 28 K C 2.114 178.611 176.600 -0.172 0.000 1.049 28 K CA 1.425 57.563 56.287 -0.248 0.000 0.931 28 K CB -0.020 32.363 32.500 -0.195 0.000 0.714 28 K HN 0.050 nan 8.250 nan 0.000 0.440 29 V N 0.969 120.746 119.914 -0.229 0.000 2.358 29 V HA -0.210 3.928 4.120 0.030 0.000 0.246 29 V C 2.061 178.235 176.094 0.134 0.000 1.047 29 V CA 1.605 63.845 62.300 -0.100 0.000 1.035 29 V CB -0.541 31.152 31.823 -0.217 0.000 0.658 29 V HN 0.129 nan 8.190 nan 0.000 0.452 30 F N 0.448 120.401 119.950 0.004 0.000 2.186 30 F HA -0.020 4.518 4.527 0.019 0.000 0.299 30 F C 2.355 178.326 175.800 0.285 0.000 1.090 30 F CA 0.688 58.777 58.000 0.148 0.000 1.307 30 F CB -0.885 38.175 39.000 0.100 0.000 1.019 30 F HN 0.094 nan 8.300 nan 0.000 0.489 31 K N 0.334 120.847 120.400 0.188 0.000 2.026 31 K HA -0.213 4.125 4.320 0.030 0.000 0.208 31 K C 2.084 178.783 176.600 0.164 0.000 1.048 31 K CA 1.106 57.442 56.287 0.081 0.000 0.929 31 K CB -0.748 31.613 32.500 -0.230 0.000 0.713 31 K HN 0.380 nan 8.250 nan 0.000 0.439 32 Q N 0.002 119.873 119.800 0.119 0.000 2.077 32 Q HA -0.243 4.115 4.340 0.030 0.000 0.206 32 Q C 2.089 178.199 176.000 0.184 0.000 0.989 32 Q CA 1.719 57.590 55.803 0.113 0.000 0.853 32 Q CB -0.230 28.561 28.738 0.088 0.000 0.907 32 Q HN 0.327 nan 8.270 nan 0.000 0.418 33 Y N 0.121 120.547 120.300 0.209 0.000 2.114 33 Y HA -0.197 4.369 4.550 0.027 0.000 0.284 33 Y C 2.228 178.315 175.900 0.312 0.000 1.143 33 Y CA 1.902 60.175 58.100 0.287 0.000 1.135 33 Y CB -0.507 38.120 38.460 0.280 0.000 0.980 33 Y HN 0.257 nan 8.280 nan 0.000 0.499 34 A N 0.038 123.119 122.820 0.434 0.000 1.902 34 A HA -0.252 4.086 4.320 0.030 0.000 0.217 34 A C 2.061 179.758 177.584 0.189 0.000 1.181 34 A CA 2.026 54.252 52.037 0.314 0.000 0.623 34 A CB -1.116 18.116 19.000 0.387 0.000 0.818 34 A HN 0.632 nan 8.150 nan 0.000 0.443 35 N N 0.440 119.244 118.700 0.174 0.000 2.084 35 N HA -0.212 4.546 4.740 0.030 0.000 0.190 35 N C 1.814 177.324 175.510 -0.000 0.000 1.030 35 N CA 1.947 55.050 53.050 0.088 0.000 0.849 35 N CB -0.353 38.176 38.487 0.070 0.000 1.012 35 N HN 0.718 nan 8.380 nan 0.000 0.423 36 E N -1.505 118.653 120.200 -0.070 0.000 2.274 36 E HA -0.190 4.178 4.350 0.030 0.000 0.194 36 E C 0.643 177.028 176.600 -0.358 0.000 0.996 36 E CA 1.008 57.277 56.400 -0.220 0.000 0.840 36 E CB -0.371 29.154 29.700 -0.292 0.000 0.772 36 E HN 0.592 nan 8.360 nan 0.000 0.491 37 H N 0.166 119.130 119.070 -0.176 0.000 2.529 37 H HA 0.183 4.755 4.556 0.027 0.000 0.277 37 H C 0.908 176.193 175.328 -0.072 0.000 1.004 37 H CA 0.492 56.440 56.048 -0.167 0.000 1.167 37 H CB 0.908 30.501 29.762 -0.281 0.000 1.445 37 H HN 0.420 nan 8.280 nan 0.000 0.554 38 G N 1.730 110.548 108.800 0.029 0.000 2.283 38 G HA2 -0.293 3.685 3.960 0.030 0.000 0.280 38 G HA3 -0.293 3.685 3.960 0.030 0.000 0.280 38 G C 0.831 175.760 174.900 0.048 0.000 1.029 38 G CA 0.789 45.909 45.100 0.032 0.000 0.840 38 G HN 0.450 nan 8.290 nan 0.000 0.505 39 V N -3.167 116.787 119.914 0.067 0.000 2.988 39 V HA 0.435 4.573 4.120 0.030 0.000 0.356 39 V C 0.490 176.606 176.094 0.037 0.000 1.380 39 V CA -0.272 62.054 62.300 0.044 0.000 1.184 39 V CB 0.647 32.492 31.823 0.037 0.000 1.204 39 V HN 0.169 nan 8.190 nan 0.000 0.530 40 D N 1.121 121.570 120.400 0.082 0.000 2.360 40 D HA 0.659 5.317 4.640 0.030 0.000 0.242 40 D C 0.628 176.975 176.300 0.078 0.000 1.184 40 D CA 1.680 55.761 54.000 0.135 0.000 0.930 40 D CB 1.767 42.695 40.800 0.212 0.000 1.161 40 D HN 0.554 nan 8.370 nan 0.000 0.447 41 G N 0.651 109.514 108.800 0.104 0.000 2.441 41 G HA2 0.090 4.068 3.960 0.030 0.000 0.225 41 G HA3 0.090 4.068 3.960 0.030 0.000 0.225 41 G C -1.247 173.710 174.900 0.095 0.000 1.200 41 G CA -0.721 44.412 45.100 0.054 0.000 0.947 41 G HN 0.443 nan 8.290 nan 0.000 0.484 42 E N -0.106 120.113 120.200 0.031 0.000 2.289 42 E HA 0.339 4.707 4.350 0.030 0.000 0.278 42 E C -1.122 175.494 176.600 0.025 0.000 1.032 42 E CA -0.070 56.393 56.400 0.104 0.000 0.854 42 E CB 1.144 30.886 29.700 0.071 0.000 1.046 42 E HN 0.334 nan 8.360 nan 0.000 0.409 43 W N 1.703 123.061 121.300 0.097 0.000 2.469 43 W HA 0.265 4.940 4.660 0.025 0.000 0.320 43 W C 0.122 176.738 176.519 0.162 0.000 1.086 43 W CA -0.347 57.088 57.345 0.150 0.000 1.211 43 W CB 1.662 31.229 29.460 0.178 0.000 1.298 43 W HN 0.324 nan 8.180 nan 0.000 0.525 44 T N 0.082 114.857 114.554 0.369 0.000 2.893 44 T HA 0.542 4.910 4.350 0.030 0.000 0.293 44 T C -1.753 173.155 174.700 0.347 0.000 1.027 44 T CA -0.731 61.540 62.100 0.284 0.000 0.988 44 T CB 1.775 70.721 68.868 0.129 0.000 1.043 44 T HN 0.290 nan 8.240 nan 0.000 0.461 45 Y N 1.768 122.119 120.300 0.085 0.000 2.376 45 Y HA 0.596 5.162 4.550 0.028 0.000 0.340 45 Y C -1.247 174.580 175.900 -0.122 0.000 0.965 45 Y CA -1.331 56.667 58.100 -0.169 0.000 1.078 45 Y CB 1.978 40.241 38.460 -0.327 0.000 1.193 45 Y HN 0.848 nan 8.280 nan 0.000 0.452 46 D N 8.002 127.885 120.400 -0.862 0.000 2.460 46 D HA 0.391 5.049 4.640 0.030 0.000 0.232 46 D C -2.274 173.453 176.300 -0.955 0.000 1.079 46 D CA -2.681 50.923 54.000 -0.660 0.000 0.864 46 D CB 1.995 42.593 40.800 -0.336 0.000 1.048 46 D HN 0.293 nan 8.370 nan 0.000 0.523 47 P HA -0.126 nan 4.420 nan 0.000 0.219 47 P C 1.008 178.178 177.300 -0.216 0.000 1.146 47 P CA 0.818 63.670 63.100 -0.413 0.000 0.808 47 P CB 0.412 32.051 31.700 -0.102 0.000 0.779 48 E N -0.952 119.130 120.200 -0.197 0.000 2.150 48 E HA -0.099 4.269 4.350 0.030 0.000 0.193 48 E C 1.577 178.109 176.600 -0.114 0.000 0.985 48 E CA 1.836 58.164 56.400 -0.119 0.000 0.814 48 E CB -0.855 28.785 29.700 -0.099 0.000 0.752 48 E HN 0.410 nan 8.360 nan 0.000 0.466 49 T N -2.767 111.695 114.554 -0.153 0.000 3.040 49 T HA 0.208 4.576 4.350 0.030 0.000 0.266 49 T C 0.453 175.093 174.700 -0.100 0.000 1.005 49 T CA -0.389 61.643 62.100 -0.112 0.000 0.906 49 T CB 0.118 68.926 68.868 -0.099 0.000 1.082 49 T HN -0.014 nan 8.240 nan 0.000 0.531 50 K N 1.503 121.826 120.400 -0.128 0.000 3.071 50 K HA -0.132 4.206 4.320 0.030 0.000 0.262 50 K C -0.787 175.935 176.600 0.204 0.000 0.977 50 K CA 0.675 56.998 56.287 0.060 0.000 0.721 50 K CB -2.215 30.210 32.500 -0.125 0.000 1.293 50 K HN 0.478 nan 8.250 nan 0.000 0.475 51 T N 0.716 115.255 114.554 -0.025 0.000 2.792 51 T HA 0.517 4.885 4.350 0.030 0.000 0.280 51 T C -0.186 174.559 174.700 0.074 0.000 0.990 51 T CA -0.540 61.612 62.100 0.086 0.000 0.960 51 T CB 0.493 69.358 68.868 -0.005 0.000 0.939 51 T HN 0.073 nan 8.240 nan 0.000 0.439 52 F N 1.869 122.037 119.950 0.364 0.000 2.394 52 F HA 0.480 5.024 4.527 0.029 0.000 0.340 52 F C 1.174 177.005 175.800 0.052 0.000 1.105 52 F CA -0.512 57.702 58.000 0.358 0.000 1.124 52 F CB 1.370 40.704 39.000 0.556 0.000 1.145 52 F HN 0.347 nan 8.300 nan 0.000 0.505 53 T N 2.962 117.621 114.554 0.175 0.000 2.824 53 T HA 0.497 4.865 4.350 0.030 0.000 0.282 53 T C -1.212 173.323 174.700 -0.275 0.000 0.993 53 T CA -0.637 61.425 62.100 -0.064 0.000 0.967 53 T CB 1.799 70.642 68.868 -0.042 0.000 0.960 53 T HN 0.419 nan 8.240 nan 0.000 0.441 54 V N 3.672 123.288 119.914 -0.496 0.000 2.444 54 V HA 0.650 4.788 4.120 0.030 0.000 0.294 54 V C -0.752 175.119 176.094 -0.372 0.000 1.022 54 V CA -0.185 61.668 62.300 -0.746 0.000 0.850 54 V CB 1.749 32.751 31.823 -1.368 0.000 0.992 54 V HN 0.980 nan 8.190 nan 0.000 0.426 55 T N 6.567 120.967 114.554 -0.256 0.000 2.791 55 T HA 0.358 4.726 4.350 0.030 0.000 0.288 55 T C -0.131 174.513 174.700 -0.093 0.000 0.999 55 T CA -0.143 61.876 62.100 -0.135 0.000 0.952 55 T CB 1.250 70.067 68.868 -0.085 0.000 0.938 55 T HN 0.890 nan 8.240 nan 0.000 0.444 56 E N 0.000 120.158 120.200 -0.071 0.000 2.725 56 E HA 0.000 4.368 4.350 0.030 0.000 0.291 56 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 56 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 56 E HN 0.000 nan 8.360 nan 0.000 0.440