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_D 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 1.423 121.827 120.400 0.007 0.000 2.097 4 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 4 K C 2.061 178.666 176.600 0.009 0.000 1.049 4 K CA 1.756 58.048 56.287 0.008 0.000 0.933 4 K CB -0.112 32.393 32.500 0.007 0.000 0.717 4 K HN 0.486 nan 8.250 nan 0.000 0.442 5 K N 0.844 121.248 120.400 0.006 0.000 2.057 5 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 5 K C 1.647 178.252 176.600 0.007 0.000 1.049 5 K CA 1.856 58.147 56.287 0.005 0.000 0.931 5 K CB 0.016 32.517 32.500 0.001 0.000 0.714 5 K HN 0.252 nan 8.250 nan 0.000 0.440 6 E N 0.056 120.260 120.200 0.007 0.000 2.072 6 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 6 E C 2.226 178.834 176.600 0.014 0.000 0.985 6 E CA 0.613 57.018 56.400 0.009 0.000 0.801 6 E CB -0.038 29.666 29.700 0.007 0.000 0.750 6 E HN 0.177 nan 8.360 nan 0.000 0.452 7 R N 1.214 121.723 120.500 0.015 0.000 2.096 7 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 7 R C 2.070 178.385 176.300 0.025 0.000 1.127 7 R CA 1.081 57.193 56.100 0.019 0.000 0.968 7 R CB -0.339 29.971 30.300 0.017 0.000 0.861 7 R HN 0.237 nan 8.270 nan 0.000 0.440 8 I N 0.770 121.354 120.570 0.023 0.000 2.252 8 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 8 I C 2.586 178.728 176.117 0.042 0.000 1.102 8 I CA 1.160 62.479 61.300 0.030 0.000 1.385 8 I CB -0.415 37.599 38.000 0.023 0.000 1.064 8 I HN 0.172 nan 8.210 nan 0.000 0.414 9 A N 1.145 123.983 122.820 0.030 0.000 1.908 9 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 9 A C 2.284 179.892 177.584 0.040 0.000 1.181 9 A CA 1.633 53.687 52.037 0.029 0.000 0.627 9 A CB -0.843 18.164 19.000 0.012 0.000 0.818 9 A HN 0.376 nan 8.150 nan 0.000 0.445 10 I N -0.566 120.025 120.570 0.036 0.000 2.226 10 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 10 I C 2.803 178.952 176.117 0.054 0.000 1.100 10 I CA 1.580 62.904 61.300 0.038 0.000 1.374 10 I CB -0.406 37.611 38.000 0.029 0.000 1.057 10 I HN 0.438 nan 8.210 nan 0.000 0.413 11 Q N 0.270 120.105 119.800 0.058 0.000 2.124 11 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 11 Q C 2.366 178.431 176.000 0.110 0.000 0.977 11 Q CA 1.390 57.235 55.803 0.070 0.000 0.850 11 Q CB -0.150 28.622 28.738 0.056 0.000 0.901 11 Q HN 0.488 nan 8.270 nan 0.000 0.429 12 R N 0.315 120.903 120.500 0.146 0.000 2.075 12 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 12 R C 1.706 178.155 176.300 0.247 0.000 1.126 12 R CA 0.453 56.720 56.100 0.279 0.000 0.963 12 R CB -0.237 30.211 30.300 0.247 0.000 0.858 12 R HN 0.024 nan 8.270 nan 0.000 0.435 16 E N 1.263 121.616 120.200 0.256 0.000 2.110 16 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 16 E C 1.554 178.233 176.600 0.133 0.000 0.988 16 E CA 1.579 58.120 56.400 0.236 0.000 0.804 16 E CB -0.162 29.652 29.700 0.191 0.000 0.745 16 E HN 0.806 nan 8.360 nan 0.000 0.458 17 E N 0.725 120.985 120.200 0.099 0.000 2.072 17 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 17 E C 2.119 178.753 176.600 0.057 0.000 0.985 17 E CA 0.844 57.283 56.400 0.065 0.000 0.801 17 E CB -0.114 29.617 29.700 0.051 0.000 0.750 17 E HN 0.173 nan 8.360 nan 0.000 0.452 18 A N 1.640 124.496 122.820 0.060 0.000 1.883 18 A HA -0.189 4.130 4.320 -0.000 0.000 0.217 18 A C 2.251 179.866 177.584 0.052 0.000 1.186 18 A CA 1.211 53.278 52.037 0.049 0.000 0.624 18 A CB -0.773 18.254 19.000 0.045 0.000 0.822 18 A HN 0.128 nan 8.150 nan 0.000 0.444 19 L N -0.728 120.536 121.223 0.068 0.000 2.046 19 L HA -0.145 4.194 4.340 -0.000 0.000 0.208 19 L C 2.859 179.768 176.870 0.064 0.000 1.077 19 L CA 1.095 55.981 54.840 0.076 0.000 0.747 19 L CB -0.858 41.270 42.059 0.116 0.000 0.896 19 L HN 0.508 nan 8.230 nan 0.000 0.432 20 G N 0.045 108.881 108.800 0.061 0.000 2.440 20 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.218 20 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.218 20 G C 1.653 176.558 174.900 0.008 0.000 1.154 20 G CA 1.113 46.234 45.100 0.036 0.000 0.767 20 G HN 0.200 nan 8.290 nan 0.000 0.552 21 K N 0.416 120.821 120.400 0.009 0.000 2.057 21 K HA 0.137 4.457 4.320 -0.000 0.000 0.206 21 K C 2.467 179.042 176.600 -0.041 0.000 1.050 21 K CA 0.802 57.080 56.287 -0.014 0.000 0.935 21 K CB -0.582 31.918 32.500 0.000 0.000 0.715 21 K HN 0.347 nan 8.250 nan 0.000 0.439 22 L N 0.471 121.689 121.223 -0.009 0.000 2.046 22 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 22 L C 2.284 179.101 176.870 -0.089 0.000 1.077 22 L CA 1.553 56.384 54.840 -0.015 0.000 0.747 22 L CB -0.345 41.769 42.059 0.091 0.000 0.896 22 L HN 0.164 nan 8.230 nan 0.000 0.432 23 K N -0.129 120.249 120.400 -0.037 0.000 2.148 23 K HA -0.090 4.230 4.320 -0.000 0.000 0.204 23 K C 2.228 178.761 176.600 -0.112 0.000 1.050 23 K CA 1.079 57.336 56.287 -0.050 0.000 0.942 23 K CB -0.189 32.314 32.500 0.004 0.000 0.724 23 K HN 0.277 nan 8.250 nan 0.000 0.446 24 A N 1.673 124.429 122.820 -0.107 0.000 1.902 24 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 24 A C 2.099 179.563 177.584 -0.200 0.000 1.181 24 A CA 1.271 53.238 52.037 -0.118 0.000 0.623 24 A CB -0.590 18.360 19.000 -0.084 0.000 0.818 24 A HN 0.163 nan 8.150 nan 0.000 0.443 25 I N -0.947 119.445 120.570 -0.297 0.000 2.151 25 I HA -0.300 3.869 4.170 -0.000 0.000 0.243 25 I C 2.745 178.494 176.117 -0.612 0.000 1.080 25 I CA 1.715 62.729 61.300 -0.477 0.000 1.339 25 I CB -0.391 37.166 38.000 -0.738 0.000 1.039 25 I HN 0.355 nan 8.210 nan 0.000 0.409 26 R N 0.799 120.898 120.500 -0.669 0.000 2.117 26 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 26 R C 2.158 178.300 176.300 -0.263 0.000 1.143 26 R CA 1.492 57.266 56.100 -0.543 0.000 0.968 26 R CB -0.169 29.974 30.300 -0.263 0.000 0.863 26 R HN 0.435 nan 8.270 nan 0.000 0.444 27 Q N 0.269 119.956 119.800 -0.189 0.000 2.364 27 Q HA -0.106 4.234 4.340 -0.000 0.000 0.209 27 Q C 1.961 177.901 176.000 -0.100 0.000 0.977 27 Q CA 0.902 56.639 55.803 -0.110 0.000 0.885 27 Q CB -0.008 28.681 28.738 -0.082 0.000 0.941 27 Q HN 0.453 nan 8.270 nan 0.000 0.464 28 L N -0.591 120.550 121.223 -0.135 0.000 2.558 28 L HA 0.065 4.404 4.340 -0.000 0.000 0.225 28 L C 0.759 177.590 176.870 -0.065 0.000 1.128 28 L CA -0.427 54.356 54.840 -0.094 0.000 0.868 28 L CB 0.031 42.029 42.059 -0.101 0.000 1.006 28 L HN 0.010 nan 8.230 nan 0.000 0.454 29 C N 1.578 120.836 119.300 -0.070 0.000 2.642 29 C HA 0.306 4.766 4.460 -0.000 0.000 0.420 29 C C 1.789 176.783 174.990 0.007 0.000 1.349 29 C CA 0.243 59.259 59.018 -0.003 0.000 1.821 29 C CB -0.505 27.258 27.740 0.039 0.000 2.637 29 C HN 0.810 nan 8.230 nan 0.000 0.605 30 G N 2.469 111.281 108.800 0.020 0.000 2.249 30 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.273 30 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.273 30 G C 0.847 175.751 174.900 0.006 0.000 1.036 30 G CA 0.506 45.616 45.100 0.017 0.000 0.824 30 G HN 1.314 nan 8.290 nan 0.000 0.504 31 A N -0.419 122.401 122.820 -0.001 0.000 2.066 31 A HA 0.260 4.580 4.320 -0.000 0.000 0.218 31 A C 1.515 179.098 177.584 -0.001 0.000 1.157 31 A CA 1.494 53.528 52.037 -0.006 0.000 0.670 31 A CB -0.138 18.854 19.000 -0.013 0.000 0.804 31 A HN 0.828 nan 8.150 nan 0.000 0.453 32 E N 0.756 120.957 120.200 0.003 0.000 2.383 32 E HA 0.036 4.386 4.350 -0.000 0.000 0.264 32 E C -0.810 175.793 176.600 0.005 0.000 1.050 32 E CA -0.361 56.042 56.400 0.004 0.000 0.896 32 E CB 0.548 30.252 29.700 0.007 0.000 0.982 32 E HN 0.248 nan 8.360 nan 0.000 0.424 33 D N 1.159 121.561 120.400 0.004 0.000 2.371 33 D HA -0.069 4.571 4.640 -0.000 0.000 0.221 33 D C 0.721 177.024 176.300 0.006 0.000 0.986 33 D CA 0.709 54.711 54.000 0.004 0.000 0.899 33 D CB 0.246 41.047 40.800 0.003 0.000 0.902 33 D HN 0.475 nan 8.370 nan 0.000 0.530 34 S N -0.007 115.697 115.700 0.007 0.000 2.679 34 S HA 0.062 4.532 4.470 -0.000 0.000 0.233 34 S C 0.759 175.365 174.600 0.010 0.000 0.951 34 S CA -0.658 57.547 58.200 0.008 0.000 0.973 34 S CB -0.239 62.965 63.200 0.008 0.000 0.778 34 S HN 0.063 nan 8.310 nan 0.000 0.477 35 S N 1.717 117.423 115.700 0.011 0.000 2.580 35 S HA 0.549 5.018 4.470 -0.000 0.000 0.274 35 S C -0.330 174.279 174.600 0.014 0.000 1.329 35 S CA -0.391 57.817 58.200 0.014 0.000 1.036 35 S CB 0.848 64.056 63.200 0.014 0.000 0.919 35 S HN 0.607 nan 8.310 nan 0.000 0.515 36 D N 0.035 120.445 120.400 0.016 0.000 3.158 36 D HA 0.301 4.940 4.640 -0.000 0.000 0.314 36 D C 1.128 177.439 176.300 0.018 0.000 1.308 36 D CA -0.036 53.974 54.000 0.015 0.000 1.001 36 D CB -0.178 40.630 40.800 0.013 0.000 1.389 36 D HN 0.497 nan 8.370 nan 0.000 0.595 37 S N -0.558 115.152 115.700 0.016 0.000 2.419 37 S HA -0.201 4.268 4.470 -0.000 0.000 0.235 37 S C 1.854 176.467 174.600 0.021 0.000 1.019 37 S CA 1.726 59.937 58.200 0.017 0.000 0.982 37 S CB -1.099 62.109 63.200 0.014 0.000 0.789 37 S HN 0.618 nan 8.310 nan 0.000 0.490 38 S N 1.785 117.498 115.700 0.020 0.000 2.383 38 S HA -0.065 4.405 4.470 -0.000 0.000 0.227 38 S C 0.753 175.374 174.600 0.035 0.000 1.026 38 S CA 0.532 58.746 58.200 0.023 0.000 0.981 38 S CB -0.734 62.478 63.200 0.020 0.000 0.818 38 S HN 0.548 nan 8.310 nan 0.000 0.472 42 E N 0.499 120.748 120.200 0.082 0.000 2.058 42 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 42 E C 1.844 178.605 176.600 0.267 0.000 0.997 42 E CA 1.884 58.372 56.400 0.146 0.000 0.801 42 E CB 0.132 29.942 29.700 0.183 0.000 0.746 42 E HN 0.185 nan 8.360 nan 0.000 0.450 43 V N 1.523 121.565 119.914 0.213 0.000 2.282 43 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 43 V C 2.054 178.262 176.094 0.190 0.000 1.057 43 V CA 2.202 64.625 62.300 0.204 0.000 1.032 43 V CB -0.549 31.336 31.823 0.103 0.000 0.645 43 V HN 0.262 nan 8.190 nan 0.000 0.447 44 E N -0.264 120.007 120.200 0.118 0.000 2.077 44 E HA -0.174 4.175 4.350 -0.000 0.000 0.193 44 E C 2.154 178.797 176.600 0.072 0.000 0.989 44 E CA 1.399 57.849 56.400 0.083 0.000 0.800 44 E CB -0.222 29.508 29.700 0.050 0.000 0.746 44 E HN 0.562 nan 8.360 nan 0.000 0.452 45 I N -0.238 120.358 120.570 0.043 0.000 2.163 45 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 45 I C 1.953 178.033 176.117 -0.062 0.000 1.085 45 I CA 1.305 62.574 61.300 -0.051 0.000 1.347 45 I CB -0.275 37.646 38.000 -0.132 0.000 1.044 45 I HN 0.253 nan 8.210 nan 0.000 0.408 46 W N 0.819 122.120 121.300 0.001 0.000 2.355 46 W HA -0.203 4.457 4.660 -0.000 0.000 0.309 46 W C 2.825 179.348 176.519 0.006 0.000 1.206 46 W CA 1.538 58.885 57.345 0.002 0.000 1.284 46 W CB -0.881 28.581 29.460 0.004 0.000 1.145 46 W HN -0.012 nan 8.180 nan 0.000 0.502 47 T N -0.028 114.678 114.554 0.254 0.000 2.684 47 T HA -0.298 4.052 4.350 -0.000 0.000 0.267 47 T C 1.412 176.176 174.700 0.106 0.000 1.036 47 T CA 1.854 64.046 62.100 0.154 0.000 1.148 47 T CB -0.650 68.285 68.868 0.112 0.000 0.863 47 T HN 0.154 nan 8.240 nan 0.000 0.436 48 N N 0.748 119.492 118.700 0.073 0.000 2.084 48 N HA -0.111 4.628 4.740 -0.000 0.000 0.190 48 N C 1.928 177.453 175.510 0.026 0.000 1.030 48 N CA 1.282 54.355 53.050 0.037 0.000 0.849 48 N CB -0.152 38.340 38.487 0.009 0.000 1.012 48 N HN 0.130 nan 8.380 nan 0.000 0.423 49 R N 0.344 120.848 120.500 0.007 0.000 2.075 49 R HA 0.123 4.463 4.340 -0.000 0.000 0.232 49 R C 2.045 178.368 176.300 0.038 0.000 1.126 49 R CA 1.226 57.316 56.100 -0.016 0.000 0.963 49 R CB -0.544 29.698 30.300 -0.097 0.000 0.858 49 R HN 0.384 nan 8.270 nan 0.000 0.435 50 I N 0.373 121.004 120.570 0.101 0.000 2.252 50 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 50 I C 2.396 178.562 176.117 0.081 0.000 1.102 50 I CA 1.373 62.740 61.300 0.112 0.000 1.385 50 I CB -0.307 37.786 38.000 0.154 0.000 1.064 50 I HN 0.229 nan 8.210 nan 0.000 0.414 51 K N 1.212 121.659 120.400 0.079 0.000 2.057 51 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 51 K C 2.099 178.738 176.600 0.064 0.000 1.049 51 K CA 1.785 58.117 56.287 0.075 0.000 0.931 51 K CB -0.081 32.460 32.500 0.070 0.000 0.714 51 K HN 0.289 nan 8.250 nan 0.000 0.440 52 E N 0.365 120.594 120.200 0.048 0.000 2.058 52 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 52 E C 2.052 178.693 176.600 0.068 0.000 0.997 52 E CA 1.218 57.645 56.400 0.045 0.000 0.801 52 E CB -0.098 29.608 29.700 0.009 0.000 0.746 52 E HN 0.285 nan 8.360 nan 0.000 0.450 53 L N 1.437 122.687 121.223 0.045 0.000 2.027 53 L HA -0.145 4.194 4.340 -0.000 0.000 0.206 53 L C 2.283 179.180 176.870 0.046 0.000 1.074 53 L CA 2.199 57.075 54.840 0.061 0.000 0.745 53 L CB -0.484 41.588 42.059 0.022 0.000 0.898 53 L HN 0.191 nan 8.230 nan 0.000 0.433 54 E N -0.877 119.316 120.200 -0.013 0.000 2.110 54 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 54 E C 1.662 178.187 176.600 -0.125 0.000 0.988 54 E CA 1.412 57.733 56.400 -0.132 0.000 0.804 54 E CB 0.014 29.741 29.700 0.045 0.000 0.745 54 E HN 0.545 nan 8.360 nan 0.000 0.458 55 D N -0.282 120.140 120.400 0.038 0.000 2.117 55 D HA -0.166 4.474 4.640 -0.000 0.000 0.198 55 D C 1.332 177.666 176.300 0.056 0.000 0.982 55 D CA 0.827 54.874 54.000 0.080 0.000 0.828 55 D CB -0.557 40.301 40.800 0.097 0.000 0.967 55 D HN 0.362 nan 8.370 nan 0.000 0.464 56 W N 1.697 122.943 121.300 -0.089 0.000 2.333 56 W HA -0.162 4.498 4.660 -0.000 0.000 0.316 56 W C 2.044 178.472 176.519 -0.153 0.000 1.215 56 W CA 1.306 58.594 57.345 -0.095 0.000 1.278 56 W CB -0.588 28.814 29.460 -0.095 0.000 1.154 56 W HN -0.085 nan 8.180 nan 0.000 0.486 57 L N -0.891 120.100 121.223 -0.386 0.000 1.989 57 L HA -0.235 4.105 4.340 -0.000 0.000 0.211 57 L C 2.195 178.690 176.870 -0.625 0.000 1.071 57 L CA 2.146 56.497 54.840 -0.815 0.000 0.749 57 L CB -0.966 40.401 42.059 -1.154 0.000 0.890 57 L HN 0.131 nan 8.230 nan 0.000 0.431 58 W N -1.983 119.225 121.300 -0.152 0.000 3.077 58 W HA 0.149 4.809 4.660 -0.000 0.000 0.266 58 W C 2.102 178.543 176.519 -0.131 0.000 1.300 58 W CA 0.130 57.401 57.345 -0.122 0.000 1.586 58 W CB -0.098 29.328 29.460 -0.056 0.000 1.103 58 W HN 0.054 nan 8.180 nan 0.000 0.652 59 G N 0.171 108.977 108.800 0.009 0.000 2.651 59 G HA2 0.003 3.963 3.960 -0.000 0.000 0.207 59 G HA3 0.003 3.963 3.960 -0.000 0.000 0.207 59 G C 1.217 176.054 174.900 -0.104 0.000 1.131 59 G CA 0.383 45.474 45.100 -0.015 0.000 0.816 59 G HN 0.210 nan 8.290 nan 0.000 0.534 60 E N 0.053 120.091 120.200 -0.270 0.000 2.571 60 E HA 0.115 4.465 4.350 -0.000 0.000 0.222 60 E C 0.878 177.182 176.600 -0.492 0.000 0.904 60 E CA -0.010 56.223 56.400 -0.278 0.000 1.157 60 E CB 1.010 30.638 29.700 -0.119 0.000 1.158 60 E HN 0.375 nan 8.360 nan 0.000 0.540 61 S N 1.285 116.412 115.700 -0.955 0.000 2.617 61 S HA 0.140 4.609 4.470 -0.000 0.000 0.259 61 S C -1.831 172.520 174.600 -0.415 0.000 1.301 61 S CA -1.012 56.538 58.200 -1.084 0.000 0.984 61 S CB 0.765 62.890 63.200 -1.791 0.000 0.954 61 S HN -0.244 nan 8.310 nan 0.000 0.572 62 P HA 0.011 nan 4.420 nan 0.000 0.223 62 P C 0.986 178.233 177.300 -0.089 0.000 1.144 62 P CA 0.839 63.884 63.100 -0.091 0.000 0.783 62 P CB -0.311 31.384 31.700 -0.008 0.000 0.771 63 I N -6.103 114.384 120.570 -0.138 0.000 3.976 63 I HA 0.449 4.619 4.170 -0.000 0.000 0.337 63 I C 0.779 176.898 176.117 0.003 0.000 1.359 63 I CA -0.668 60.605 61.300 -0.045 0.000 1.098 63 I CB -0.175 37.828 38.000 0.003 0.000 1.027 63 I HN -0.266 nan 8.210 nan 0.000 0.394 64 A N 0.000 122.776 122.820 -0.073 0.000 0.000 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 64 A CA 0.000 52.032 52.037 -0.008 0.000 0.000 64 A CB 0.000 18.937 19.000 -0.105 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000