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 2nr5_1_H DATA FIRST_RESID 3 DATA SEQUENCE TKKERIAIQR SXAEEALGKL KAIRQLCGAE DSSDSSDXQE VEIWTNRIKE DATA SEQUENCE LEDWLWGESP IA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.007 0.000 1.109 3 T CA 0.000 62.103 62.100 0.005 0.000 1.349 3 T CB 0.000 68.870 68.868 0.004 0.000 0.612 4 K N 0.623 121.027 120.400 0.006 0.000 2.097 4 K HA -0.070 4.250 4.320 -0.001 0.000 0.206 4 K C 2.143 178.748 176.600 0.008 0.000 1.049 4 K CA 1.685 57.977 56.287 0.007 0.000 0.933 4 K CB -0.222 32.281 32.500 0.006 0.000 0.717 4 K HN 0.588 nan 8.250 nan 0.000 0.442 5 K N 0.813 121.217 120.400 0.006 0.000 2.057 5 K HA -0.191 4.129 4.320 -0.001 0.000 0.207 5 K C 1.763 178.368 176.600 0.008 0.000 1.049 5 K CA 1.898 58.188 56.287 0.005 0.000 0.931 5 K CB 0.041 32.542 32.500 0.002 0.000 0.714 5 K HN 0.229 nan 8.250 nan 0.000 0.440 6 E N -0.075 120.130 120.200 0.008 0.000 2.072 6 E HA -0.178 4.172 4.350 -0.001 0.000 0.191 6 E C 2.182 178.790 176.600 0.014 0.000 0.985 6 E CA 0.608 57.014 56.400 0.009 0.000 0.801 6 E CB -0.010 29.694 29.700 0.007 0.000 0.750 6 E HN 0.175 nan 8.360 nan 0.000 0.452 7 R N 1.277 121.786 120.500 0.014 0.000 2.081 7 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 7 R C 2.107 178.422 176.300 0.024 0.000 1.131 7 R CA 1.110 57.221 56.100 0.018 0.000 0.960 7 R CB -0.420 29.890 30.300 0.016 0.000 0.856 7 R HN 0.234 nan 8.270 nan 0.000 0.436 8 I N 0.912 121.496 120.570 0.023 0.000 2.226 8 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 8 I C 2.572 178.715 176.117 0.043 0.000 1.100 8 I CA 1.262 62.580 61.300 0.030 0.000 1.374 8 I CB -0.437 37.576 38.000 0.022 0.000 1.057 8 I HN 0.203 nan 8.210 nan 0.000 0.413 9 A N 1.168 124.008 122.820 0.033 0.000 1.877 9 A HA -0.191 4.129 4.320 -0.001 0.000 0.216 9 A C 2.278 179.888 177.584 0.044 0.000 1.186 9 A CA 1.511 53.568 52.037 0.033 0.000 0.620 9 A CB -0.823 18.187 19.000 0.016 0.000 0.822 9 A HN 0.364 nan 8.150 nan 0.000 0.443 10 I N -0.494 120.098 120.570 0.037 0.000 2.208 10 I HA -0.350 3.820 4.170 -0.001 0.000 0.245 10 I C 2.830 178.979 176.117 0.054 0.000 1.097 10 I CA 1.711 63.035 61.300 0.040 0.000 1.363 10 I CB -0.424 37.593 38.000 0.029 0.000 1.051 10 I HN 0.455 nan 8.210 nan 0.000 0.413 11 Q N 0.219 120.053 119.800 0.056 0.000 2.084 11 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 11 Q C 2.392 178.456 176.000 0.106 0.000 0.978 11 Q CA 1.376 57.218 55.803 0.065 0.000 0.844 11 Q CB -0.124 28.645 28.738 0.050 0.000 0.898 11 Q HN 0.475 nan 8.270 nan 0.000 0.426 12 R N 0.793 121.380 120.500 0.145 0.000 2.096 12 R HA -0.064 4.276 4.340 -0.001 0.000 0.235 12 R C 1.758 178.211 176.300 0.256 0.000 1.127 12 R CA 0.886 57.156 56.100 0.284 0.000 0.968 12 R CB -0.329 30.124 30.300 0.255 0.000 0.861 12 R HN 0.197 nan 8.270 nan 0.000 0.440 16 E N 1.228 121.588 120.200 0.267 0.000 2.110 16 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 16 E C 1.531 178.212 176.600 0.135 0.000 0.988 16 E CA 1.546 58.093 56.400 0.245 0.000 0.804 16 E CB -0.139 29.680 29.700 0.198 0.000 0.745 16 E HN 0.802 nan 8.360 nan 0.000 0.458 17 E N 0.725 120.984 120.200 0.099 0.000 2.072 17 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 17 E C 2.117 178.749 176.600 0.053 0.000 0.985 17 E CA 0.830 57.268 56.400 0.063 0.000 0.801 17 E CB -0.101 29.629 29.700 0.049 0.000 0.750 17 E HN 0.174 nan 8.360 nan 0.000 0.452 18 A N 1.581 124.434 122.820 0.056 0.000 1.883 18 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 18 A C 2.241 179.852 177.584 0.044 0.000 1.186 18 A CA 1.220 53.282 52.037 0.042 0.000 0.624 18 A CB -0.798 18.225 19.000 0.038 0.000 0.822 18 A HN 0.133 nan 8.150 nan 0.000 0.444 19 L N -0.690 120.571 121.223 0.063 0.000 2.042 19 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 19 L C 2.859 179.763 176.870 0.056 0.000 1.076 19 L CA 1.157 56.040 54.840 0.072 0.000 0.749 19 L CB -0.874 41.255 42.059 0.118 0.000 0.893 19 L HN 0.513 nan 8.230 nan 0.000 0.432 20 G N -0.088 108.745 108.800 0.055 0.000 2.440 20 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.218 20 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.218 20 G C 1.652 176.552 174.900 -0.001 0.000 1.154 20 G CA 1.068 46.186 45.100 0.030 0.000 0.767 20 G HN 0.189 nan 8.290 nan 0.000 0.552 21 K N 0.354 120.753 120.400 -0.002 0.000 2.057 21 K HA 0.130 4.449 4.320 -0.001 0.000 0.206 21 K C 2.466 179.030 176.600 -0.061 0.000 1.050 21 K CA 0.835 57.106 56.287 -0.027 0.000 0.935 21 K CB -0.536 31.956 32.500 -0.012 0.000 0.715 21 K HN 0.359 nan 8.250 nan 0.000 0.439 22 L N 0.275 121.478 121.223 -0.034 0.000 2.093 22 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 22 L C 2.184 178.984 176.870 -0.116 0.000 1.085 22 L CA 1.347 56.151 54.840 -0.060 0.000 0.755 22 L CB -0.297 41.793 42.059 0.051 0.000 0.904 22 L HN 0.117 nan 8.230 nan 0.000 0.435 23 K N 0.143 120.513 120.400 -0.051 0.000 2.148 23 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 23 K C 2.259 178.792 176.600 -0.112 0.000 1.050 23 K CA 1.133 57.386 56.287 -0.057 0.000 0.942 23 K CB -0.246 32.253 32.500 -0.002 0.000 0.724 23 K HN 0.258 nan 8.250 nan 0.000 0.446 24 A N 1.623 124.379 122.820 -0.107 0.000 1.908 24 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 24 A C 2.111 179.579 177.584 -0.194 0.000 1.181 24 A CA 1.321 53.288 52.037 -0.117 0.000 0.627 24 A CB -0.613 18.336 19.000 -0.086 0.000 0.818 24 A HN 0.179 nan 8.150 nan 0.000 0.445 25 I N -1.039 119.354 120.570 -0.295 0.000 2.226 25 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 25 I C 2.724 178.476 176.117 -0.608 0.000 1.100 25 I CA 1.424 62.437 61.300 -0.480 0.000 1.374 25 I CB -0.344 37.217 38.000 -0.732 0.000 1.057 25 I HN 0.330 nan 8.210 nan 0.000 0.413 26 R N 0.923 121.058 120.500 -0.607 0.000 2.127 26 R HA -0.187 4.152 4.340 -0.001 0.000 0.238 26 R C 1.925 178.093 176.300 -0.221 0.000 1.134 26 R CA 1.351 57.172 56.100 -0.465 0.000 0.975 26 R CB -0.126 30.051 30.300 -0.205 0.000 0.865 26 R HN 0.437 nan 8.270 nan 0.000 0.447 27 Q N 0.101 119.798 119.800 -0.171 0.000 2.488 27 Q HA -0.014 4.325 4.340 -0.001 0.000 0.211 27 Q C 1.223 177.169 176.000 -0.090 0.000 0.967 27 Q CA 0.601 56.346 55.803 -0.097 0.000 0.926 27 Q CB 0.248 28.942 28.738 -0.074 0.000 0.992 27 Q HN 0.388 nan 8.270 nan 0.000 0.506 28 L N -0.631 120.516 121.223 -0.127 0.000 2.872 28 L HA 0.146 4.486 4.340 -0.001 0.000 0.245 28 L C 1.229 178.067 176.870 -0.054 0.000 1.211 28 L CA -0.398 54.391 54.840 -0.085 0.000 1.013 28 L CB 0.178 42.181 42.059 -0.094 0.000 1.326 28 L HN 0.090 nan 8.230 nan 0.000 0.525 29 C N 0.323 119.600 119.300 -0.038 0.000 2.468 29 C HA 0.093 4.552 4.460 -0.001 0.000 0.277 29 C C 1.827 176.835 174.990 0.030 0.000 1.400 29 C CA -0.157 58.875 59.018 0.024 0.000 1.770 29 C CB -1.017 26.766 27.740 0.070 0.000 1.905 29 C HN 0.611 nan 8.230 nan 0.000 0.519 30 G N 0.520 109.328 108.800 0.013 0.000 2.398 30 G HA2 0.502 4.461 3.960 -0.001 0.000 0.246 30 G HA3 0.502 4.461 3.960 -0.001 0.000 0.246 30 G C -0.383 174.524 174.900 0.012 0.000 1.289 30 G CA 0.716 45.824 45.100 0.014 0.000 0.869 30 G HN 0.666 nan 8.290 nan 0.000 0.543 31 A N 1.623 124.452 122.820 0.015 0.000 2.594 31 A HA 0.702 5.021 4.320 -0.001 0.000 0.291 31 A C 0.803 178.394 177.584 0.010 0.000 1.105 31 A CA -0.090 51.954 52.037 0.012 0.000 0.694 31 A CB 1.313 20.322 19.000 0.016 0.000 1.291 31 A HN 0.658 nan 8.150 nan 0.000 0.410 32 E N 0.664 120.869 120.200 0.008 0.000 2.038 32 E HA -0.223 4.126 4.350 -0.001 0.000 0.195 32 E C 0.906 177.511 176.600 0.008 0.000 1.000 32 E CA 2.575 58.979 56.400 0.007 0.000 0.803 32 E CB 0.010 29.714 29.700 0.006 0.000 0.750 32 E HN 0.674 nan 8.360 nan 0.000 0.448 33 D N -0.551 119.854 120.400 0.009 0.000 2.363 33 D HA 0.043 4.683 4.640 -0.001 0.000 0.214 33 D C -0.109 176.198 176.300 0.011 0.000 1.093 33 D CA 0.124 54.129 54.000 0.009 0.000 0.837 33 D CB -0.208 40.597 40.800 0.008 0.000 0.948 33 D HN 0.125 nan 8.370 nan 0.000 0.507 34 S N -0.120 115.588 115.700 0.013 0.000 2.681 34 S HA 0.562 5.031 4.470 -0.001 0.000 0.299 34 S C 0.218 174.827 174.600 0.015 0.000 1.113 34 S CA -0.709 57.501 58.200 0.016 0.000 1.013 34 S CB 1.599 64.812 63.200 0.021 0.000 1.076 34 S HN 0.194 nan 8.310 nan 0.000 0.534 35 S N 0.252 115.961 115.700 0.015 0.000 2.584 35 S HA 0.248 4.717 4.470 -0.001 0.000 0.273 35 S C 0.141 174.751 174.600 0.017 0.000 1.311 35 S CA -0.493 57.715 58.200 0.014 0.000 1.034 35 S CB 0.468 63.675 63.200 0.012 0.000 0.939 35 S HN 0.646 nan 8.310 nan 0.000 0.513 36 D N 1.943 122.352 120.400 0.015 0.000 2.149 36 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 36 D C 2.266 178.578 176.300 0.020 0.000 0.990 36 D CA 1.898 55.908 54.000 0.017 0.000 0.839 36 D CB -0.601 40.208 40.800 0.014 0.000 0.948 36 D HN 0.740 nan 8.370 nan 0.000 0.460 37 S N 0.402 116.112 115.700 0.017 0.000 2.355 37 S HA -0.173 4.296 4.470 -0.001 0.000 0.222 37 S C 2.150 176.763 174.600 0.021 0.000 1.031 37 S CA 1.711 59.922 58.200 0.018 0.000 0.993 37 S CB -0.561 62.647 63.200 0.013 0.000 0.859 37 S HN 0.289 nan 8.310 nan 0.000 0.453 38 S N 2.077 117.789 115.700 0.020 0.000 2.368 38 S HA -0.098 4.372 4.470 -0.001 0.000 0.225 38 S C 0.669 175.291 174.600 0.036 0.000 1.030 38 S CA 0.859 59.073 58.200 0.023 0.000 0.999 38 S CB -0.991 62.221 63.200 0.019 0.000 0.844 38 S HN 0.510 nan 8.310 nan 0.000 0.459 42 E N 0.514 120.760 120.200 0.077 0.000 2.058 42 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 42 E C 1.848 178.605 176.600 0.263 0.000 0.997 42 E CA 1.873 58.357 56.400 0.140 0.000 0.801 42 E CB 0.144 29.969 29.700 0.208 0.000 0.746 42 E HN 0.176 nan 8.360 nan 0.000 0.450 43 V N 1.616 121.663 119.914 0.222 0.000 2.287 43 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 43 V C 2.067 178.268 176.094 0.179 0.000 1.053 43 V CA 2.158 64.586 62.300 0.215 0.000 1.027 43 V CB -0.585 31.307 31.823 0.115 0.000 0.646 43 V HN 0.252 nan 8.190 nan 0.000 0.447 44 E N -0.069 120.195 120.200 0.107 0.000 2.058 44 E HA -0.217 4.133 4.350 -0.001 0.000 0.194 44 E C 2.148 178.782 176.600 0.057 0.000 0.997 44 E CA 1.725 58.167 56.400 0.071 0.000 0.801 44 E CB -0.279 29.445 29.700 0.041 0.000 0.746 44 E HN 0.559 nan 8.360 nan 0.000 0.450 45 I N -0.199 120.382 120.570 0.018 0.000 2.127 45 I HA -0.287 3.882 4.170 -0.001 0.000 0.241 45 I C 2.091 178.157 176.117 -0.086 0.000 1.075 45 I CA 1.407 62.659 61.300 -0.080 0.000 1.334 45 I CB -0.366 37.526 38.000 -0.181 0.000 1.040 45 I HN 0.253 nan 8.210 nan 0.000 0.405 46 W N 0.877 122.177 121.300 0.001 0.000 2.335 46 W HA -0.228 4.432 4.660 -0.001 0.000 0.311 46 W C 2.852 179.374 176.519 0.006 0.000 1.213 46 W CA 1.642 58.988 57.345 0.002 0.000 1.274 46 W CB -1.026 28.436 29.460 0.004 0.000 1.148 46 W HN 0.010 nan 8.180 nan 0.000 0.498 47 T N 0.528 115.232 114.554 0.251 0.000 2.665 47 T HA -0.256 4.094 4.350 -0.001 0.000 0.268 47 T C 1.470 176.233 174.700 0.104 0.000 1.035 47 T CA 1.792 63.983 62.100 0.152 0.000 1.151 47 T CB -0.612 68.322 68.868 0.109 0.000 0.862 47 T HN 0.090 nan 8.240 nan 0.000 0.438 48 N N 0.690 119.431 118.700 0.068 0.000 2.069 48 N HA -0.087 4.653 4.740 -0.001 0.000 0.191 48 N C 2.033 177.561 175.510 0.030 0.000 1.031 48 N CA 1.161 54.232 53.050 0.035 0.000 0.852 48 N CB -0.353 38.136 38.487 0.003 0.000 1.018 48 N HN 0.189 nan 8.380 nan 0.000 0.423 49 R N 0.883 121.394 120.500 0.018 0.000 2.092 49 R HA 0.168 4.508 4.340 -0.001 0.000 0.231 49 R C 2.131 178.464 176.300 0.056 0.000 1.119 49 R CA 0.723 56.824 56.100 0.001 0.000 0.970 49 R CB -0.476 29.782 30.300 -0.069 0.000 0.864 49 R HN 0.259 nan 8.270 nan 0.000 0.440 50 I N 0.305 120.945 120.570 0.117 0.000 2.252 50 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 50 I C 2.363 178.534 176.117 0.090 0.000 1.102 50 I CA 1.282 62.654 61.300 0.120 0.000 1.385 50 I CB -0.291 37.800 38.000 0.152 0.000 1.064 50 I HN 0.201 nan 8.210 nan 0.000 0.414 51 K N 1.272 121.724 120.400 0.087 0.000 2.097 51 K HA -0.271 4.048 4.320 -0.001 0.000 0.206 51 K C 2.077 178.722 176.600 0.074 0.000 1.049 51 K CA 1.792 58.129 56.287 0.083 0.000 0.933 51 K CB -0.093 32.452 32.500 0.075 0.000 0.717 51 K HN 0.317 nan 8.250 nan 0.000 0.442 52 E N 0.462 120.696 120.200 0.057 0.000 2.058 52 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 52 E C 2.081 178.724 176.600 0.073 0.000 0.997 52 E CA 1.158 57.589 56.400 0.051 0.000 0.801 52 E CB -0.103 29.605 29.700 0.014 0.000 0.746 52 E HN 0.282 nan 8.360 nan 0.000 0.450 53 L N 1.511 122.765 121.223 0.050 0.000 2.056 53 L HA -0.139 4.201 4.340 -0.001 0.000 0.207 53 L C 2.074 178.976 176.870 0.053 0.000 1.078 53 L CA 1.860 56.737 54.840 0.063 0.000 0.749 53 L CB -0.401 41.672 42.059 0.024 0.000 0.901 53 L HN 0.154 nan 8.230 nan 0.000 0.433 54 E N -0.547 119.657 120.200 0.007 0.000 2.077 54 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 54 E C 1.774 178.318 176.600 -0.092 0.000 0.989 54 E CA 1.386 57.725 56.400 -0.101 0.000 0.800 54 E CB -0.074 29.686 29.700 0.100 0.000 0.746 54 E HN 0.559 nan 8.360 nan 0.000 0.452 55 D N -0.060 120.379 120.400 0.065 0.000 2.123 55 D HA -0.183 4.457 4.640 -0.001 0.000 0.196 55 D C 1.393 177.738 176.300 0.076 0.000 0.992 55 D CA 0.815 54.875 54.000 0.100 0.000 0.833 55 D CB -0.470 40.395 40.800 0.108 0.000 0.954 55 D HN 0.287 nan 8.370 nan 0.000 0.455 56 W N 1.374 122.623 121.300 -0.084 0.000 2.354 56 W HA -0.125 4.534 4.660 -0.000 0.000 0.315 56 W C 2.091 178.518 176.519 -0.154 0.000 1.206 56 W CA 1.220 58.508 57.345 -0.094 0.000 1.290 56 W CB -0.637 28.767 29.460 -0.094 0.000 1.152 56 W HN -0.075 nan 8.180 nan 0.000 0.489 57 L N -0.804 120.225 121.223 -0.324 0.000 1.990 57 L HA -0.253 4.087 4.340 -0.001 0.000 0.213 57 L C 2.196 178.713 176.870 -0.588 0.000 1.072 57 L CA 2.220 56.612 54.840 -0.748 0.000 0.755 57 L CB -1.015 40.373 42.059 -1.118 0.000 0.889 57 L HN 0.136 nan 8.230 nan 0.000 0.432 58 W N -2.002 119.225 121.300 -0.121 0.000 3.077 58 W HA 0.165 4.824 4.660 -0.000 0.000 0.266 58 W C 2.108 178.558 176.519 -0.115 0.000 1.300 58 W CA 0.113 57.398 57.345 -0.101 0.000 1.586 58 W CB -0.133 29.301 29.460 -0.043 0.000 1.103 58 W HN 0.052 nan 8.180 nan 0.000 0.652 59 G N 0.474 109.286 108.800 0.019 0.000 2.645 59 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.207 59 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.207 59 G C 1.220 176.053 174.900 -0.111 0.000 1.145 59 G CA 0.442 45.534 45.100 -0.014 0.000 0.831 59 G HN 0.221 nan 8.290 nan 0.000 0.563 60 E N 0.067 120.097 120.200 -0.283 0.000 2.508 60 E HA 0.134 4.483 4.350 -0.001 0.000 0.217 60 E C 1.040 177.330 176.600 -0.518 0.000 0.896 60 E CA 0.041 56.259 56.400 -0.304 0.000 1.118 60 E CB 0.945 30.551 29.700 -0.157 0.000 1.133 60 E HN 0.369 nan 8.360 nan 0.000 0.526 61 S N 1.412 116.530 115.700 -0.971 0.000 2.617 61 S HA 0.117 4.587 4.470 -0.001 0.000 0.259 61 S C -1.811 172.517 174.600 -0.453 0.000 1.301 61 S CA -0.991 56.540 58.200 -1.115 0.000 0.984 61 S CB 0.741 62.904 63.200 -1.728 0.000 0.954 61 S HN -0.251 nan 8.310 nan 0.000 0.572 62 P HA 0.025 nan 4.420 nan 0.000 0.225 62 P C 0.981 178.218 177.300 -0.104 0.000 1.148 62 P CA 0.829 63.856 63.100 -0.122 0.000 0.779 62 P CB -0.289 31.386 31.700 -0.041 0.000 0.780 63 I N -6.189 114.292 120.570 -0.148 0.000 3.976 63 I HA 0.434 4.604 4.170 -0.001 0.000 0.337 63 I C 0.831 176.947 176.117 -0.002 0.000 1.359 63 I CA -0.642 60.627 61.300 -0.051 0.000 1.098 63 I CB -0.196 37.798 38.000 -0.011 0.000 1.027 63 I HN -0.269 nan 8.210 nan 0.000 0.394 64 A N 0.000 122.775 122.820 -0.074 0.000 0.000 64 A HA 0.000 4.320 4.320 -0.001 0.000 0.000 64 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 64 A CB 0.000 18.948 19.000 -0.086 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000