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_C 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 0.006 0.000 1.349 3 T CB 0.000 68.871 68.868 0.005 0.000 0.612 4 K N 0.639 121.043 120.400 0.007 0.000 2.147 4 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 4 K C 2.082 178.687 176.600 0.009 0.000 1.049 4 K CA 1.432 57.723 56.287 0.008 0.000 0.936 4 K CB -0.153 32.351 32.500 0.006 0.000 0.722 4 K HN 0.591 nan 8.250 nan 0.000 0.446 5 K N 0.842 121.246 120.400 0.007 0.000 2.057 5 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 5 K C 1.662 178.269 176.600 0.010 0.000 1.049 5 K CA 1.731 58.022 56.287 0.007 0.000 0.931 5 K CB 0.068 32.570 32.500 0.004 0.000 0.714 5 K HN 0.232 nan 8.250 nan 0.000 0.440 6 E N 0.025 120.231 120.200 0.010 0.000 2.106 6 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 6 E C 2.178 178.788 176.600 0.016 0.000 0.984 6 E CA 0.603 57.010 56.400 0.012 0.000 0.806 6 E CB -0.007 29.699 29.700 0.009 0.000 0.750 6 E HN 0.167 nan 8.360 nan 0.000 0.458 7 R N 1.196 121.705 120.500 0.016 0.000 2.075 7 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 7 R C 2.124 178.439 176.300 0.025 0.000 1.126 7 R CA 1.084 57.196 56.100 0.019 0.000 0.963 7 R CB -0.362 29.948 30.300 0.016 0.000 0.858 7 R HN 0.222 nan 8.270 nan 0.000 0.435 8 I N 0.901 121.485 120.570 0.023 0.000 2.286 8 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 8 I C 2.555 178.700 176.117 0.046 0.000 1.115 8 I CA 1.256 62.574 61.300 0.030 0.000 1.392 8 I CB -0.336 37.677 38.000 0.022 0.000 1.065 8 I HN 0.201 nan 8.210 nan 0.000 0.418 9 A N 0.964 123.806 122.820 0.037 0.000 1.902 9 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 9 A C 2.277 179.891 177.584 0.050 0.000 1.181 9 A CA 1.481 53.543 52.037 0.040 0.000 0.623 9 A CB -0.796 18.217 19.000 0.021 0.000 0.818 9 A HN 0.379 nan 8.150 nan 0.000 0.443 10 I N -0.552 120.042 120.570 0.041 0.000 2.163 10 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 10 I C 2.833 178.984 176.117 0.057 0.000 1.085 10 I CA 1.691 63.016 61.300 0.042 0.000 1.347 10 I CB -0.486 37.533 38.000 0.031 0.000 1.044 10 I HN 0.446 nan 8.210 nan 0.000 0.408 11 Q N 0.341 120.175 119.800 0.057 0.000 2.096 11 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 11 Q C 2.404 178.463 176.000 0.098 0.000 0.982 11 Q CA 1.490 57.330 55.803 0.062 0.000 0.850 11 Q CB -0.169 28.596 28.738 0.045 0.000 0.901 11 Q HN 0.476 nan 8.270 nan 0.000 0.422 12 R N 0.879 121.465 120.500 0.143 0.000 2.073 12 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 12 R C 1.815 178.276 176.300 0.270 0.000 1.134 12 R CA 0.972 57.243 56.100 0.286 0.000 0.952 12 R CB -0.472 29.998 30.300 0.283 0.000 0.850 12 R HN 0.221 nan 8.270 nan 0.000 0.433 16 E N 1.261 121.623 120.200 0.271 0.000 2.118 16 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 16 E C 1.529 178.215 176.600 0.144 0.000 0.992 16 E CA 1.582 58.136 56.400 0.257 0.000 0.804 16 E CB -0.161 29.660 29.700 0.203 0.000 0.741 16 E HN 0.799 nan 8.360 nan 0.000 0.458 17 E N 0.589 120.852 120.200 0.105 0.000 2.106 17 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 17 E C 2.095 178.729 176.600 0.056 0.000 0.984 17 E CA 0.809 57.249 56.400 0.067 0.000 0.806 17 E CB -0.076 29.655 29.700 0.053 0.000 0.750 17 E HN 0.170 nan 8.360 nan 0.000 0.458 18 A N 1.574 124.429 122.820 0.059 0.000 1.877 18 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 18 A C 2.243 179.857 177.584 0.050 0.000 1.186 18 A CA 1.034 53.098 52.037 0.046 0.000 0.620 18 A CB -0.675 18.348 19.000 0.039 0.000 0.822 18 A HN 0.116 nan 8.150 nan 0.000 0.443 19 L N -0.661 120.605 121.223 0.071 0.000 2.083 19 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 19 L C 2.824 179.734 176.870 0.067 0.000 1.083 19 L CA 1.006 55.896 54.840 0.083 0.000 0.752 19 L CB -0.787 41.351 42.059 0.131 0.000 0.899 19 L HN 0.499 nan 8.230 nan 0.000 0.433 20 G N 0.051 108.889 108.800 0.063 0.000 2.440 20 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.218 20 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.218 20 G C 1.648 176.553 174.900 0.008 0.000 1.154 20 G CA 0.974 46.096 45.100 0.037 0.000 0.767 20 G HN 0.182 nan 8.290 nan 0.000 0.552 21 K N 0.510 120.915 120.400 0.008 0.000 2.026 21 K HA 0.083 4.403 4.320 -0.000 0.000 0.208 21 K C 2.489 179.060 176.600 -0.048 0.000 1.048 21 K CA 0.974 57.251 56.287 -0.017 0.000 0.929 21 K CB -0.648 31.849 32.500 -0.004 0.000 0.713 21 K HN 0.349 nan 8.250 nan 0.000 0.439 22 L N 0.418 121.629 121.223 -0.020 0.000 2.083 22 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 22 L C 2.301 179.114 176.870 -0.096 0.000 1.083 22 L CA 1.511 56.329 54.840 -0.037 0.000 0.752 22 L CB -0.396 41.711 42.059 0.080 0.000 0.899 22 L HN 0.155 nan 8.230 nan 0.000 0.433 23 K N 0.197 120.576 120.400 -0.035 0.000 2.097 23 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 23 K C 2.270 178.810 176.600 -0.099 0.000 1.049 23 K CA 1.290 57.552 56.287 -0.043 0.000 0.933 23 K CB -0.289 32.216 32.500 0.007 0.000 0.717 23 K HN 0.285 nan 8.250 nan 0.000 0.442 24 A N 1.493 124.255 122.820 -0.097 0.000 1.933 24 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 24 A C 2.110 179.582 177.584 -0.187 0.000 1.175 24 A CA 1.264 53.235 52.037 -0.110 0.000 0.628 24 A CB -0.583 18.370 19.000 -0.078 0.000 0.814 24 A HN 0.176 nan 8.150 nan 0.000 0.444 25 I N -0.916 119.485 120.570 -0.282 0.000 2.163 25 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 25 I C 2.704 178.464 176.117 -0.595 0.000 1.085 25 I CA 1.787 62.807 61.300 -0.467 0.000 1.347 25 I CB -0.335 37.241 38.000 -0.707 0.000 1.044 25 I HN 0.409 nan 8.210 nan 0.000 0.408 26 R N 0.808 120.953 120.500 -0.592 0.000 2.103 26 R HA -0.226 4.114 4.340 -0.000 0.000 0.242 26 R C 2.229 178.393 176.300 -0.227 0.000 1.142 26 R CA 1.496 57.329 56.100 -0.445 0.000 0.960 26 R CB -0.120 30.077 30.300 -0.172 0.000 0.858 26 R HN 0.367 nan 8.270 nan 0.000 0.439 27 Q N 0.305 120.005 119.800 -0.168 0.000 2.364 27 Q HA -0.115 4.225 4.340 -0.000 0.000 0.209 27 Q C 1.915 177.860 176.000 -0.092 0.000 0.977 27 Q CA 0.976 56.720 55.803 -0.098 0.000 0.885 27 Q CB 0.057 28.751 28.738 -0.073 0.000 0.941 27 Q HN 0.484 nan 8.270 nan 0.000 0.464 28 L N -0.416 120.728 121.223 -0.131 0.000 2.567 28 L HA 0.065 4.405 4.340 -0.000 0.000 0.225 28 L C 0.599 177.430 176.870 -0.065 0.000 1.119 28 L CA -0.455 54.329 54.840 -0.093 0.000 0.871 28 L CB 0.151 42.146 42.059 -0.106 0.000 1.036 28 L HN 0.025 nan 8.230 nan 0.000 0.459 29 C N 1.677 120.936 119.300 -0.068 0.000 2.590 29 C HA 0.269 4.729 4.460 -0.000 0.000 0.411 29 C C 1.788 176.783 174.990 0.009 0.000 1.420 29 C CA 0.454 59.470 59.018 -0.003 0.000 1.643 29 C CB -0.855 26.910 27.740 0.041 0.000 2.528 29 C HN 0.831 nan 8.230 nan 0.000 0.606 30 G N 2.696 111.507 108.800 0.018 0.000 2.168 30 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.257 30 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.257 30 G C 0.957 175.860 174.900 0.005 0.000 0.997 30 G CA 0.514 45.624 45.100 0.015 0.000 0.708 30 G HN 1.228 nan 8.290 nan 0.000 0.520 31 A N -0.019 122.799 122.820 -0.004 0.000 1.902 31 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 31 A C 1.752 179.334 177.584 -0.003 0.000 1.181 31 A CA 2.008 54.041 52.037 -0.008 0.000 0.623 31 A CB -0.259 18.730 19.000 -0.017 0.000 0.818 31 A HN 1.041 nan 8.150 nan 0.000 0.443 32 E N 1.334 121.534 120.200 0.000 0.000 2.421 32 E HA -0.009 4.341 4.350 -0.000 0.000 0.253 32 E C -0.575 176.028 176.600 0.005 0.000 1.277 32 E CA -0.608 55.794 56.400 0.003 0.000 0.968 32 E CB -0.151 29.552 29.700 0.005 0.000 1.040 32 E HN 0.282 nan 8.360 nan 0.000 0.512 33 D N 0.225 120.628 120.400 0.005 0.000 2.520 33 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 33 D C -0.911 175.394 176.300 0.008 0.000 1.160 33 D CA 0.557 54.561 54.000 0.006 0.000 0.877 33 D CB 0.159 40.962 40.800 0.005 0.000 1.150 33 D HN 0.472 nan 8.370 nan 0.000 0.494 34 S N 1.299 117.004 115.700 0.009 0.000 2.537 34 S HA 0.386 4.856 4.470 -0.000 0.000 0.271 34 S C -0.555 174.052 174.600 0.012 0.000 1.148 34 S CA -1.058 57.149 58.200 0.012 0.000 0.868 34 S CB 1.270 64.479 63.200 0.015 0.000 1.115 34 S HN 0.416 nan 8.310 nan 0.000 0.461 35 S N 0.606 116.314 115.700 0.013 0.000 2.545 35 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 35 S C 0.430 175.039 174.600 0.015 0.000 1.299 35 S CA -0.436 57.772 58.200 0.013 0.000 1.048 35 S CB 0.485 63.692 63.200 0.012 0.000 0.938 35 S HN 0.660 nan 8.310 nan 0.000 0.496 36 D N 2.321 122.729 120.400 0.014 0.000 2.190 36 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 36 D C 2.068 178.379 176.300 0.018 0.000 0.992 36 D CA 1.924 55.933 54.000 0.015 0.000 0.854 36 D CB -0.127 40.681 40.800 0.013 0.000 0.936 36 D HN 0.786 nan 8.370 nan 0.000 0.462 37 S N -0.250 115.460 115.700 0.017 0.000 2.414 37 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 37 S C 2.166 176.779 174.600 0.022 0.000 1.022 37 S CA 0.638 58.849 58.200 0.018 0.000 0.958 37 S CB 0.115 63.323 63.200 0.013 0.000 0.797 37 S HN -0.014 nan 8.310 nan 0.000 0.493 38 S N 2.227 117.941 115.700 0.022 0.000 2.348 38 S HA -0.026 4.444 4.470 -0.000 0.000 0.221 38 S C 0.666 175.289 174.600 0.039 0.000 1.033 38 S CA 1.043 59.260 58.200 0.027 0.000 1.010 38 S CB -0.681 62.534 63.200 0.025 0.000 0.891 38 S HN 0.605 nan 8.310 nan 0.000 0.442 42 E N 0.559 120.808 120.200 0.081 0.000 2.051 42 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 42 E C 1.861 178.612 176.600 0.251 0.000 0.991 42 E CA 1.777 58.268 56.400 0.152 0.000 0.799 42 E CB 0.184 30.002 29.700 0.196 0.000 0.748 42 E HN 0.219 nan 8.360 nan 0.000 0.449 43 V N 1.559 121.589 119.914 0.194 0.000 2.332 43 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 43 V C 2.422 178.617 176.094 0.168 0.000 1.055 43 V CA 2.207 64.623 62.300 0.193 0.000 1.038 43 V CB -0.544 31.343 31.823 0.106 0.000 0.651 43 V HN 0.336 nan 8.190 nan 0.000 0.450 44 E N 0.075 120.336 120.200 0.101 0.000 2.085 44 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 44 E C 2.181 178.810 176.600 0.049 0.000 0.994 44 E CA 1.874 58.313 56.400 0.066 0.000 0.801 44 E CB -0.212 29.510 29.700 0.036 0.000 0.743 44 E HN 0.617 nan 8.360 nan 0.000 0.453 45 I N -0.327 120.250 120.570 0.011 0.000 2.179 45 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 45 I C 2.025 178.068 176.117 -0.123 0.000 1.088 45 I CA 1.285 62.526 61.300 -0.098 0.000 1.357 45 I CB -0.347 37.534 38.000 -0.200 0.000 1.051 45 I HN 0.303 nan 8.210 nan 0.000 0.409 46 W N 0.837 122.138 121.300 0.002 0.000 2.355 46 W HA -0.214 4.446 4.660 -0.000 0.000 0.309 46 W C 2.813 179.337 176.519 0.008 0.000 1.206 46 W CA 1.563 58.910 57.345 0.003 0.000 1.284 46 W CB -0.889 28.574 29.460 0.005 0.000 1.145 46 W HN 0.007 nan 8.180 nan 0.000 0.502 47 T N 0.483 115.180 114.554 0.238 0.000 2.652 47 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 47 T C 1.437 176.199 174.700 0.103 0.000 1.039 47 T CA 1.770 63.959 62.100 0.148 0.000 1.153 47 T CB -0.581 68.351 68.868 0.106 0.000 0.863 47 T HN 0.081 nan 8.240 nan 0.000 0.428 48 N N 0.645 119.384 118.700 0.065 0.000 2.142 48 N HA -0.032 4.708 4.740 -0.000 0.000 0.186 48 N C 2.008 177.532 175.510 0.023 0.000 1.023 48 N CA 0.868 53.938 53.050 0.033 0.000 0.852 48 N CB -0.332 38.159 38.487 0.006 0.000 0.998 48 N HN 0.172 nan 8.380 nan 0.000 0.424 49 R N 1.125 121.627 120.500 0.003 0.000 2.092 49 R HA 0.162 4.502 4.340 -0.000 0.000 0.231 49 R C 2.048 178.375 176.300 0.046 0.000 1.119 49 R CA 0.762 56.852 56.100 -0.016 0.000 0.970 49 R CB -0.531 29.708 30.300 -0.102 0.000 0.864 49 R HN 0.234 nan 8.270 nan 0.000 0.440 50 I N 0.381 121.018 120.570 0.111 0.000 2.252 50 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 50 I C 2.125 178.299 176.117 0.096 0.000 1.102 50 I CA 1.271 62.645 61.300 0.124 0.000 1.385 50 I CB -0.303 37.794 38.000 0.161 0.000 1.064 50 I HN 0.108 nan 8.210 nan 0.000 0.414 51 K N 1.641 122.095 120.400 0.090 0.000 2.057 51 K HA -0.254 4.065 4.320 -0.000 0.000 0.207 51 K C 1.974 178.621 176.600 0.079 0.000 1.049 51 K CA 1.838 58.178 56.287 0.087 0.000 0.931 51 K CB -0.346 32.200 32.500 0.077 0.000 0.714 51 K HN 0.362 nan 8.250 nan 0.000 0.440 52 E N -0.224 120.011 120.200 0.058 0.000 2.085 52 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 52 E C 1.947 178.591 176.600 0.073 0.000 0.994 52 E CA 1.433 57.865 56.400 0.053 0.000 0.801 52 E CB -0.231 29.477 29.700 0.014 0.000 0.743 52 E HN 0.294 nan 8.360 nan 0.000 0.453 53 L N 1.453 122.707 121.223 0.052 0.000 2.017 53 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 53 L C 2.035 178.943 176.870 0.064 0.000 1.073 53 L CA 1.937 56.815 54.840 0.063 0.000 0.745 53 L CB -0.393 41.681 42.059 0.026 0.000 0.894 53 L HN 0.149 nan 8.230 nan 0.000 0.432 54 E N -0.472 119.746 120.200 0.030 0.000 2.058 54 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 54 E C 1.831 178.425 176.600 -0.010 0.000 0.997 54 E CA 1.486 57.867 56.400 -0.030 0.000 0.801 54 E CB -0.205 29.585 29.700 0.151 0.000 0.746 54 E HN 0.561 nan 8.360 nan 0.000 0.450 55 D N -0.033 120.426 120.400 0.098 0.000 2.116 55 D HA -0.194 4.446 4.640 -0.000 0.000 0.193 55 D C 1.437 177.794 176.300 0.096 0.000 0.998 55 D CA 0.916 54.987 54.000 0.118 0.000 0.836 55 D CB -0.511 40.359 40.800 0.116 0.000 0.951 55 D HN 0.297 nan 8.370 nan 0.000 0.449 56 W N 1.388 122.646 121.300 -0.070 0.000 2.355 56 W HA -0.114 4.546 4.660 -0.000 0.000 0.309 56 W C 2.153 178.586 176.519 -0.144 0.000 1.206 56 W CA 1.159 58.453 57.345 -0.085 0.000 1.284 56 W CB -0.560 28.847 29.460 -0.089 0.000 1.145 56 W HN -0.075 nan 8.180 nan 0.000 0.502 57 L N -0.931 120.141 121.223 -0.252 0.000 1.989 57 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 57 L C 2.121 178.642 176.870 -0.582 0.000 1.071 57 L CA 2.051 56.475 54.840 -0.694 0.000 0.749 57 L CB -0.925 40.484 42.059 -1.083 0.000 0.890 57 L HN 0.105 nan 8.230 nan 0.000 0.431 58 W N -2.073 119.163 121.300 -0.107 0.000 3.077 58 W HA 0.167 4.827 4.660 -0.000 0.000 0.266 58 W C 1.992 178.447 176.519 -0.107 0.000 1.300 58 W CA 0.142 57.432 57.345 -0.091 0.000 1.586 58 W CB 0.025 29.463 29.460 -0.036 0.000 1.103 58 W HN 0.057 nan 8.180 nan 0.000 0.652 59 G N -0.083 108.732 108.800 0.025 0.000 2.747 59 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.202 59 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.202 59 G C 1.140 175.973 174.900 -0.112 0.000 1.090 59 G CA 0.549 45.641 45.100 -0.013 0.000 0.779 59 G HN 0.302 nan 8.290 nan 0.000 0.535 60 E N 0.518 120.550 120.200 -0.280 0.000 2.474 60 E HA 0.149 4.499 4.350 -0.000 0.000 0.215 60 E C 1.139 177.413 176.600 -0.543 0.000 0.867 60 E CA 0.309 56.522 56.400 -0.313 0.000 1.135 60 E CB 0.429 30.036 29.700 -0.155 0.000 1.147 60 E HN 0.326 nan 8.360 nan 0.000 0.534 61 S N 0.631 115.740 115.700 -0.984 0.000 2.634 61 S HA 0.213 4.683 4.470 -0.000 0.000 0.261 61 S C -1.655 172.657 174.600 -0.481 0.000 1.271 61 S CA -0.922 56.586 58.200 -1.152 0.000 0.985 61 S CB 0.819 62.934 63.200 -1.807 0.000 0.968 61 S HN -0.086 nan 8.310 nan 0.000 0.568 62 P HA 0.024 nan 4.420 nan 0.000 0.225 62 P C 0.958 178.190 177.300 -0.113 0.000 1.148 62 P CA 0.847 63.864 63.100 -0.138 0.000 0.779 62 P CB -0.294 31.372 31.700 -0.056 0.000 0.780 63 I N -6.242 114.234 120.570 -0.156 0.000 3.976 63 I HA 0.449 4.619 4.170 -0.000 0.000 0.337 63 I C 0.784 176.903 176.117 0.004 0.000 1.359 63 I CA -0.662 60.607 61.300 -0.052 0.000 1.098 63 I CB -0.135 37.855 38.000 -0.016 0.000 1.027 63 I HN -0.270 nan 8.210 nan 0.000 0.394 64 A N 0.000 122.779 122.820 -0.069 0.000 0.000 64 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 64 A CA 0.000 52.041 52.037 0.007 0.000 0.000 64 A CB 0.000 18.949 19.000 -0.085 0.000 0.000 64 A HN 0.000 nan 8.150 nan 0.000 0.000