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 2vwf_1_A DATA FIRST_RESID 1 DATA SEQUENCE TYVQALFDFD PQEDGELGFR RGDFIHVMDN SDPNWWKGAC HGQTGMFPRN DATA SEQUENCE YVTAVN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.810 174.700 0.184 0.000 1.109 1 T CA 0.000 62.206 62.100 0.177 0.000 1.349 1 T CB 0.000 68.887 68.868 0.032 0.000 0.612 2 Y N 1.704 122.093 120.300 0.148 0.000 2.485 2 Y HA 0.767 5.311 4.550 -0.009 0.000 0.345 2 Y C 0.244 176.257 175.900 0.189 0.000 0.998 2 Y CA -0.735 57.471 58.100 0.176 0.000 1.059 2 Y CB 1.852 40.387 38.460 0.126 0.000 1.234 2 Y HN 0.615 nan 8.280 nan 0.000 0.461 3 V N 0.056 120.153 119.914 0.305 0.000 3.141 3 V HA 0.658 4.772 4.120 -0.010 0.000 0.312 3 V C -1.400 174.761 176.094 0.110 0.000 1.157 3 V CA -0.946 61.483 62.300 0.215 0.000 1.041 3 V CB 1.989 33.943 31.823 0.218 0.000 1.071 3 V HN 0.785 nan 8.190 nan 0.000 0.441 4 Q N 1.059 120.816 119.800 -0.071 0.000 2.356 4 Q HA 0.765 5.100 4.340 -0.010 0.000 0.270 4 Q C -0.397 175.389 176.000 -0.355 0.000 1.058 4 Q CA -0.673 54.919 55.803 -0.352 0.000 0.802 4 Q CB 2.163 30.608 28.738 -0.488 0.000 1.303 4 Q HN 1.399 nan 8.270 nan 0.000 0.444 5 A N 4.114 126.664 122.820 -0.449 0.000 2.488 5 A HA 0.178 4.492 4.320 -0.010 0.000 0.249 5 A C 0.514 177.962 177.584 -0.226 0.000 1.083 5 A CA -0.011 51.824 52.037 -0.336 0.000 0.768 5 A CB 0.105 18.959 19.000 -0.244 0.000 1.017 5 A HN 0.976 nan 8.150 nan 0.000 0.496 6 L N 1.343 122.431 121.223 -0.225 0.000 2.270 6 L HA 0.158 4.492 4.340 -0.010 0.000 0.210 6 L C -0.361 175.981 176.870 -0.880 0.000 1.104 6 L CA 0.746 55.255 54.840 -0.551 0.000 0.804 6 L CB -0.225 41.438 42.059 -0.660 0.000 0.937 6 L HN 0.702 nan 8.230 nan 0.000 0.450 7 F N -2.004 117.967 119.950 0.035 0.000 2.626 7 F HA 0.307 4.833 4.527 -0.001 0.000 0.311 7 F C -0.254 175.715 175.800 0.281 0.000 1.088 7 F CA -1.535 56.510 58.000 0.074 0.000 0.949 7 F CB 0.817 39.762 39.000 -0.091 0.000 1.322 7 F HN -0.289 nan 8.300 nan 0.000 0.461 8 D N 1.249 121.892 120.400 0.406 0.000 2.443 8 D HA 0.067 4.701 4.640 -0.010 0.000 0.239 8 D C -0.986 175.533 176.300 0.364 0.000 1.136 8 D CA 0.690 54.882 54.000 0.321 0.000 0.879 8 D CB 0.506 41.416 40.800 0.185 0.000 1.195 8 D HN 0.392 nan 8.370 nan 0.000 0.443 9 F N 1.534 121.362 119.950 -0.202 0.000 2.445 9 F HA 0.156 4.685 4.527 0.004 0.000 0.348 9 F C -0.488 175.108 175.800 -0.340 0.000 1.125 9 F CA -1.077 56.677 58.000 -0.411 0.000 0.983 9 F CB 1.263 39.650 39.000 -1.021 0.000 1.198 9 F HN 0.031 nan 8.300 nan 0.000 0.436 10 D N 8.784 128.834 120.400 -0.584 0.000 2.396 10 D HA 0.331 4.965 4.640 -0.010 0.000 0.225 10 D C -2.467 173.372 176.300 -0.767 0.000 1.121 10 D CA -2.136 51.562 54.000 -0.504 0.000 0.853 10 D CB 1.127 41.775 40.800 -0.252 0.000 1.043 10 D HN 0.123 nan 8.370 nan 0.000 0.500 11 P HA 0.098 nan 4.420 nan 0.000 0.271 11 P C -0.067 177.053 177.300 -0.300 0.000 1.216 11 P CA -0.141 62.619 63.100 -0.566 0.000 0.776 11 P CB 0.975 32.512 31.700 -0.272 0.000 0.881 12 Q N 0.479 120.153 119.800 -0.209 0.000 2.322 12 Q HA 0.175 4.509 4.340 -0.010 0.000 0.250 12 Q C 0.036 175.998 176.000 -0.063 0.000 0.853 12 Q CA 0.713 56.449 55.803 -0.112 0.000 0.951 12 Q CB 1.098 29.789 28.738 -0.079 0.000 1.114 12 Q HN 0.626 nan 8.270 nan 0.000 0.523 13 E N 1.069 121.243 120.200 -0.045 0.000 2.317 13 E HA 0.235 4.579 4.350 -0.010 0.000 0.270 13 E C -1.195 175.395 176.600 -0.017 0.000 0.885 13 E CA -0.775 55.606 56.400 -0.033 0.000 0.760 13 E CB 1.460 31.134 29.700 -0.044 0.000 1.227 13 E HN -0.058 nan 8.360 nan 0.000 0.434 14 D N 0.689 121.079 120.400 -0.017 0.000 2.571 14 D HA 0.097 4.731 4.640 -0.010 0.000 0.231 14 D C 1.184 177.489 176.300 0.007 0.000 1.133 14 D CA 1.847 55.845 54.000 -0.003 0.000 0.862 14 D CB 0.768 41.564 40.800 -0.008 0.000 1.179 14 D HN 0.815 nan 8.370 nan 0.000 0.474 15 G N 2.198 111.021 108.800 0.038 0.000 2.213 15 G HA2 -0.266 3.689 3.960 -0.010 0.000 0.236 15 G HA3 -0.266 3.689 3.960 -0.010 0.000 0.236 15 G C 0.174 175.152 174.900 0.129 0.000 0.991 15 G CA -0.172 44.964 45.100 0.060 0.000 0.629 15 G HN 0.536 nan 8.290 nan 0.000 0.517 16 E N 0.224 120.513 120.200 0.148 0.000 2.289 16 E HA 0.499 4.843 4.350 -0.010 0.000 0.278 16 E C -0.320 176.457 176.600 0.296 0.000 1.032 16 E CA -0.701 55.878 56.400 0.299 0.000 0.854 16 E CB 1.777 31.637 29.700 0.267 0.000 1.046 16 E HN 0.210 nan 8.360 nan 0.000 0.409 17 L N 2.851 124.361 121.223 0.479 0.000 2.276 17 L HA 0.346 4.680 4.340 -0.010 0.000 0.286 17 L C 0.138 177.209 176.870 0.335 0.000 1.061 17 L CA 0.144 55.243 54.840 0.432 0.000 0.807 17 L CB 0.981 43.398 42.059 0.597 0.000 1.177 17 L HN 0.526 nan 8.230 nan 0.000 0.429 18 G N 4.915 113.820 108.800 0.175 0.000 2.372 18 G HA2 0.542 4.496 3.960 -0.010 0.000 0.283 18 G HA3 0.542 4.496 3.960 -0.010 0.000 0.283 18 G C -1.111 173.918 174.900 0.215 0.000 1.177 18 G CA -0.302 44.806 45.100 0.014 0.000 0.842 18 G HN 0.695 nan 8.290 nan 0.000 0.503 19 F N -0.510 119.559 119.950 0.197 0.000 2.713 19 F HA 0.721 5.255 4.527 0.011 0.000 0.311 19 F C -0.514 175.384 175.800 0.163 0.000 1.141 19 F CA -1.687 56.435 58.000 0.203 0.000 0.939 19 F CB 1.388 40.473 39.000 0.141 0.000 1.325 19 F HN 0.403 nan 8.300 nan 0.000 0.453 20 R N 0.729 121.499 120.500 0.450 0.000 2.720 20 R HA 0.484 4.818 4.340 -0.010 0.000 0.272 20 R C -0.433 176.040 176.300 0.290 0.000 0.991 20 R CA -1.288 54.989 56.100 0.295 0.000 1.010 20 R CB 1.617 32.023 30.300 0.176 0.000 1.141 20 R HN 0.739 nan 8.270 nan 0.000 0.494 21 R N 0.566 121.187 120.500 0.202 0.000 2.494 21 R HA -0.123 4.211 4.340 -0.010 0.000 0.291 21 R C 0.591 176.878 176.300 -0.021 0.000 0.953 21 R CA 1.911 58.052 56.100 0.068 0.000 1.098 21 R CB -0.081 30.231 30.300 0.020 0.000 0.911 21 R HN 0.963 nan 8.270 nan 0.000 0.407 22 G N 3.068 111.784 108.800 -0.140 0.000 2.234 22 G HA2 -0.235 3.719 3.960 -0.010 0.000 0.235 22 G HA3 -0.235 3.719 3.960 -0.010 0.000 0.235 22 G C -0.253 174.431 174.900 -0.361 0.000 0.997 22 G CA 0.160 45.117 45.100 -0.239 0.000 0.623 22 G HN 0.670 nan 8.290 nan 0.000 0.514 23 D N 0.457 120.731 120.400 -0.211 0.000 2.399 23 D HA 0.474 5.108 4.640 -0.010 0.000 0.241 23 D C 0.324 176.382 176.300 -0.404 0.000 1.133 23 D CA 0.316 54.205 54.000 -0.185 0.000 0.890 23 D CB 0.300 41.099 40.800 -0.003 0.000 1.201 23 D HN 0.120 nan 8.370 nan 0.000 0.432 24 F N 0.913 120.824 119.950 -0.066 0.000 2.404 24 F HA 0.436 4.958 4.527 -0.007 0.000 0.339 24 F C 0.563 176.348 175.800 -0.026 0.000 1.105 24 F CA -0.636 57.372 58.000 0.014 0.000 1.087 24 F CB 0.827 39.905 39.000 0.130 0.000 1.143 24 F HN 0.018 nan 8.300 nan 0.000 0.491 25 I N 2.173 122.795 120.570 0.086 0.000 2.498 25 I HA 0.213 4.377 4.170 -0.010 0.000 0.290 25 I C -0.494 175.464 176.117 -0.263 0.000 1.032 25 I CA -0.629 60.599 61.300 -0.121 0.000 1.073 25 I CB 1.918 39.694 38.000 -0.375 0.000 1.251 25 I HN 0.590 nan 8.210 nan 0.000 0.426 26 H N 5.992 124.754 119.070 -0.512 0.000 2.723 26 H HA 0.383 4.933 4.556 -0.010 0.000 0.294 26 H C -0.934 174.225 175.328 -0.283 0.000 1.079 26 H CA -0.801 54.781 56.048 -0.776 0.000 1.411 26 H CB 1.009 30.441 29.762 -0.551 0.000 1.439 26 H HN 0.329 nan 8.280 nan 0.000 0.474 27 V N 7.904 127.690 119.914 -0.214 0.000 2.521 27 V HA -0.068 4.046 4.120 -0.010 0.000 0.286 27 V C 0.870 176.748 176.094 -0.360 0.000 1.034 27 V CA 0.510 62.716 62.300 -0.158 0.000 1.045 27 V CB 1.008 32.756 31.823 -0.125 0.000 0.974 27 V HN 0.968 nan 8.190 nan 0.000 0.480 28 M N 1.907 121.347 119.600 -0.268 0.000 2.638 28 M HA 0.309 4.783 4.480 -0.010 0.000 0.256 28 M C 0.024 176.208 176.300 -0.193 0.000 1.282 28 M CA 0.490 55.632 55.300 -0.264 0.000 1.155 28 M CB 0.669 33.147 32.600 -0.204 0.000 1.345 28 M HN 0.617 nan 8.290 nan 0.000 0.523 29 D N 1.037 121.328 120.400 -0.181 0.000 2.478 29 D HA 0.148 4.782 4.640 -0.010 0.000 0.240 29 D C -1.137 174.999 176.300 -0.275 0.000 1.364 29 D CA -0.195 53.693 54.000 -0.186 0.000 0.987 29 D CB 0.675 41.411 40.800 -0.107 0.000 1.328 29 D HN 0.131 nan 8.370 nan 0.000 0.584 30 N N 1.524 119.951 118.700 -0.455 0.000 2.380 30 N HA 0.064 4.798 4.740 -0.010 0.000 0.255 30 N C 0.394 175.683 175.510 -0.368 0.000 1.158 30 N CA -0.393 52.161 53.050 -0.828 0.000 0.878 30 N CB 0.576 37.979 38.487 -1.807 0.000 1.138 30 N HN 0.024 nan 8.380 nan 0.000 0.509 31 S N 0.013 115.616 115.700 -0.161 0.000 2.383 31 S HA -0.124 4.340 4.470 -0.010 0.000 0.227 31 S C 0.358 174.978 174.600 0.033 0.000 1.026 31 S CA 0.544 58.708 58.200 -0.059 0.000 0.981 31 S CB -0.282 62.892 63.200 -0.044 0.000 0.818 31 S HN 0.589 nan 8.310 nan 0.000 0.472 32 D N 1.138 121.593 120.400 0.090 0.000 2.351 32 D HA 0.169 4.803 4.640 -0.010 0.000 0.251 32 D C -1.731 174.731 176.300 0.270 0.000 1.137 32 D CA -1.988 52.109 54.000 0.161 0.000 0.879 32 D CB 1.161 42.069 40.800 0.181 0.000 1.181 32 D HN -0.048 nan 8.370 nan 0.000 0.448 33 P HA -0.042 nan 4.420 nan 0.000 0.221 33 P C 0.045 177.413 177.300 0.113 0.000 1.150 33 P CA 1.103 64.326 63.100 0.205 0.000 0.800 33 P CB 0.278 32.050 31.700 0.120 0.000 0.787 34 N N -2.544 116.223 118.700 0.113 0.000 2.436 34 N HA 0.019 4.753 4.740 -0.010 0.000 0.178 34 N C -0.242 175.149 175.510 -0.199 0.000 1.026 34 N CA 0.417 53.464 53.050 -0.004 0.000 0.880 34 N CB -0.019 38.575 38.487 0.179 0.000 1.061 34 N HN 0.093 nan 8.380 nan 0.000 0.434 35 W N 0.321 121.579 121.300 -0.070 0.000 2.538 35 W HA 0.404 5.034 4.660 -0.049 0.000 0.322 35 W C -1.076 175.429 176.519 -0.023 0.000 1.028 35 W CA -0.861 56.401 57.345 -0.138 0.000 1.228 35 W CB 0.603 30.002 29.460 -0.101 0.000 1.356 35 W HN -0.086 nan 8.180 nan 0.000 0.452 36 W N 2.642 123.688 121.300 -0.424 0.000 2.436 36 W HA 0.573 5.229 4.660 -0.007 0.000 0.347 36 W C -0.110 175.977 176.519 -0.720 0.000 1.136 36 W CA -1.922 55.099 57.345 -0.540 0.000 1.286 36 W CB 0.875 30.006 29.460 -0.549 0.000 1.253 36 W HN 0.040 nan 8.180 nan 0.000 0.617 37 K N 0.816 121.131 120.400 -0.142 0.000 2.259 37 K HA 0.821 5.135 4.320 -0.010 0.000 0.252 37 K C 0.175 176.833 176.600 0.097 0.000 0.936 37 K CA -0.554 55.717 56.287 -0.027 0.000 0.810 37 K CB 2.260 34.761 32.500 0.003 0.000 1.143 37 K HN 0.609 nan 8.250 nan 0.000 0.427 38 G N 0.121 109.090 108.800 0.282 0.000 2.490 38 G HA2 0.633 4.587 3.960 -0.010 0.000 0.308 38 G HA3 0.633 4.587 3.960 -0.010 0.000 0.308 38 G C -1.888 173.129 174.900 0.196 0.000 1.286 38 G CA -0.642 44.584 45.100 0.211 0.000 0.825 38 G HN 0.607 nan 8.290 nan 0.000 0.479 39 A N -1.188 121.695 122.820 0.105 0.000 2.371 39 A HA 0.864 5.178 4.320 -0.010 0.000 0.311 39 A C -0.152 177.480 177.584 0.081 0.000 1.068 39 A CA -0.063 52.040 52.037 0.109 0.000 0.744 39 A CB 0.707 19.763 19.000 0.094 0.000 1.239 39 A HN 2.407 nan 8.150 nan 0.000 0.435 40 C N 0.317 119.673 119.300 0.094 0.000 3.171 40 C HA 0.756 5.210 4.460 -0.010 0.000 0.336 40 C C -0.017 175.007 174.990 0.057 0.000 1.198 40 C CA -0.673 58.338 59.018 -0.012 0.000 1.319 40 C CB 0.524 28.199 27.740 -0.109 0.000 1.682 40 C HN 1.197 nan 8.230 nan 0.000 0.497 41 H N 1.025 120.173 119.070 0.131 0.000 2.741 41 H HA -0.186 4.363 4.556 -0.012 0.000 0.305 41 H C 1.520 176.908 175.328 0.099 0.000 1.169 41 H CA 2.210 58.325 56.048 0.112 0.000 1.144 41 H CB -1.450 28.378 29.762 0.111 0.000 1.397 41 H HN 2.537 nan 8.280 nan 0.000 0.409 42 G N -0.179 108.716 108.800 0.159 0.000 2.160 42 G HA2 -0.285 3.670 3.960 -0.010 0.000 0.251 42 G HA3 -0.285 3.670 3.960 -0.010 0.000 0.251 42 G C 0.005 174.979 174.900 0.124 0.000 1.008 42 G CA 0.684 45.862 45.100 0.130 0.000 0.724 42 G HN 0.540 nan 8.290 nan 0.000 0.514 43 Q N -0.430 119.455 119.800 0.141 0.000 2.451 43 Q HA 0.665 4.999 4.340 -0.010 0.000 0.281 43 Q C 0.249 176.332 176.000 0.139 0.000 1.099 43 Q CA 0.070 55.953 55.803 0.133 0.000 0.806 43 Q CB 2.052 30.881 28.738 0.151 0.000 1.419 43 Q HN 0.613 nan 8.270 nan 0.000 0.427 44 T N -2.193 112.436 114.554 0.125 0.000 2.929 44 T HA 0.911 5.255 4.350 -0.010 0.000 0.284 44 T C 0.213 175.016 174.700 0.172 0.000 1.014 44 T CA -0.081 62.101 62.100 0.137 0.000 1.051 44 T CB 1.788 70.711 68.868 0.091 0.000 1.028 44 T HN 0.751 nan 8.240 nan 0.000 0.485 45 G N 1.165 110.101 108.800 0.226 0.000 2.342 45 G HA2 0.489 4.443 3.960 -0.010 0.000 0.297 45 G HA3 0.489 4.443 3.960 -0.010 0.000 0.297 45 G C -1.243 173.867 174.900 0.349 0.000 1.313 45 G CA -0.691 44.565 45.100 0.259 0.000 0.830 45 G HN 1.152 nan 8.290 nan 0.000 0.506 46 M N -0.655 119.156 119.600 0.353 0.000 2.664 46 M HA 0.971 5.445 4.480 -0.010 0.000 0.314 46 M C -0.909 175.733 176.300 0.569 0.000 1.200 46 M CA -0.909 54.576 55.300 0.308 0.000 0.916 46 M CB 2.207 34.934 32.600 0.212 0.000 1.717 46 M HN 1.037 nan 8.290 nan 0.000 0.470 47 F N -2.047 118.153 119.950 0.417 0.000 2.719 47 F HA 0.808 5.324 4.527 -0.019 0.000 0.309 47 F C -3.341 172.140 175.800 -0.532 0.000 1.138 47 F CA -2.440 55.501 58.000 -0.098 0.000 0.943 47 F CB 0.221 39.227 39.000 0.011 0.000 1.304 47 F HN 0.340 nan 8.300 nan 0.000 0.445 48 P HA 0.187 nan 4.420 nan 0.000 0.271 48 P C 0.617 177.606 177.300 -0.518 0.000 1.216 48 P CA -0.366 62.049 63.100 -1.142 0.000 0.771 48 P CB 1.035 32.080 31.700 -1.092 0.000 0.864 49 R N 4.137 124.206 120.500 -0.718 0.000 2.133 49 R HA -0.212 4.122 4.340 -0.010 0.000 0.247 49 R C 0.834 176.836 176.300 -0.497 0.000 1.151 49 R CA 2.327 57.865 56.100 -0.936 0.000 0.971 49 R CB -0.889 28.657 30.300 -1.257 0.000 0.866 49 R HN 0.552 nan 8.270 nan 0.000 0.447 50 N N -0.831 117.688 118.700 -0.302 0.000 2.449 50 N HA -0.107 4.628 4.740 -0.010 0.000 0.191 50 N C 0.648 176.174 175.510 0.026 0.000 1.161 50 N CA 0.498 53.465 53.050 -0.139 0.000 0.863 50 N CB -0.672 37.742 38.487 -0.122 0.000 0.980 50 N HN 0.325 nan 8.380 nan 0.000 0.458 51 Y N 0.026 120.269 120.300 -0.095 0.000 2.466 51 Y HA 0.190 4.742 4.550 0.002 0.000 0.272 51 Y C 0.895 176.827 175.900 0.053 0.000 1.169 51 Y CA -0.494 57.672 58.100 0.111 0.000 1.285 51 Y CB 0.712 39.233 38.460 0.102 0.000 1.078 51 Y HN 0.077 nan 8.280 nan 0.000 0.523 52 V N -3.475 116.461 119.914 0.037 0.000 3.141 52 V HA 0.710 4.824 4.120 -0.010 0.000 0.312 52 V C -0.601 175.446 176.094 -0.078 0.000 1.157 52 V CA -0.739 61.520 62.300 -0.068 0.000 1.041 52 V CB 1.837 33.621 31.823 -0.066 0.000 1.071 52 V HN -0.190 nan 8.190 nan 0.000 0.441 53 T N 1.183 115.700 114.554 -0.063 0.000 2.876 53 T HA 0.776 5.120 4.350 -0.010 0.000 0.289 53 T C 0.069 174.813 174.700 0.074 0.000 1.014 53 T CA 0.231 62.325 62.100 -0.011 0.000 0.986 53 T CB 1.258 70.102 68.868 -0.040 0.000 1.021 53 T HN 1.880 nan 8.240 nan 0.000 0.458 54 A N 2.719 125.620 122.820 0.136 0.000 2.507 54 A HA 0.580 4.894 4.320 -0.010 0.000 0.235 54 A C 0.432 178.100 177.584 0.141 0.000 1.070 54 A CA 0.104 52.250 52.037 0.180 0.000 0.768 54 A CB -0.296 18.815 19.000 0.185 0.000 1.011 54 A HN 1.461 nan 8.150 nan 0.000 0.502 55 V N -0.388 119.632 119.914 0.177 0.000 3.160 55 V HA 0.840 4.954 4.120 -0.010 0.000 0.310 55 V C -0.494 175.678 176.094 0.129 0.000 1.181 55 V CA -0.836 61.561 62.300 0.163 0.000 1.047 55 V CB 1.836 33.813 31.823 0.257 0.000 1.068 55 V HN 1.042 nan 8.190 nan 0.000 0.441 56 N N 0.000 118.751 118.700 0.084 0.000 0.000 56 N HA 0.000 4.734 4.740 -0.010 0.000 0.000 56 N CA 0.000 53.072 53.050 0.036 0.000 0.000 56 N CB 0.000 38.504 38.487 0.028 0.000 0.000 56 N HN 0.000 nan 8.380 nan 0.000 0.000