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 1g72_1_D DATA FIRST_RESID 1 DATA SEQUENCE YDGQNcKEPG NcWENKPGYP EKIAGSKYDP KHDPVELNKQ EESIKAMDAR DATA SEQUENCE NAKRIAN 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.848 175.900 -0.086 0.000 1.272 1 Y CA 0.000 58.021 58.100 -0.132 0.000 1.940 1 Y CB 0.000 38.345 38.460 -0.192 0.000 1.050 2 D N 1.671 121.960 120.400 -0.186 0.000 2.395 2 D HA 0.304 4.943 4.640 -0.000 0.000 0.213 2 D C 1.662 177.783 176.300 -0.299 0.000 1.110 2 D CA 0.423 54.267 54.000 -0.259 0.000 0.835 2 D CB 0.298 41.028 40.800 -0.117 0.000 0.965 2 D HN 1.066 nan 8.370 nan 0.000 0.505 3 G N 0.787 109.392 108.800 -0.325 0.000 2.184 3 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 3 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 3 G C 0.982 175.873 174.900 -0.015 0.000 0.975 3 G CA 0.417 45.434 45.100 -0.138 0.000 0.642 3 G HN 0.356 nan 8.290 nan 0.000 0.536 4 Q N -0.403 119.385 119.800 -0.020 0.000 2.319 4 Q HA 0.169 4.509 4.340 -0.000 0.000 0.202 4 Q C 0.649 176.659 176.000 0.017 0.000 0.896 4 Q CA 0.226 56.028 55.803 -0.002 0.000 0.942 4 Q CB 0.308 29.036 28.738 -0.017 0.000 1.083 4 Q HN 0.594 nan 8.270 nan 0.000 0.510 5 N N 0.615 119.335 118.700 0.034 0.000 2.609 5 N HA 0.156 4.896 4.740 -0.000 0.000 0.234 5 N C -1.462 174.075 175.510 0.044 0.000 1.001 5 N CA -0.166 52.903 53.050 0.030 0.000 0.926 5 N CB 0.457 38.956 38.487 0.020 0.000 1.130 5 N HN -0.037 nan 8.380 nan 0.000 0.510 6 c N 3.195 121.820 118.600 0.041 0.000 2.319 6 c HA 0.342 4.912 4.570 -0.000 0.000 0.335 6 c C 1.680 175.794 174.090 0.041 0.000 1.274 6 c CA -0.803 55.557 56.329 0.051 0.000 1.806 6 c CB 1.022 43.562 42.510 0.049 0.000 2.329 6 c HN 0.703 nan 8.230 nan 0.000 0.524 7 K N 1.230 121.661 120.400 0.050 0.000 2.155 7 K HA -0.051 4.269 4.320 -0.000 0.000 0.203 7 K C 0.638 177.261 176.600 0.038 0.000 1.052 7 K CA 1.197 57.510 56.287 0.043 0.000 0.948 7 K CB 0.185 32.718 32.500 0.055 0.000 0.728 7 K HN 0.912 nan 8.250 nan 0.000 0.448 8 E N -0.105 120.121 120.200 0.043 0.000 2.423 8 E HA 0.250 4.600 4.350 -0.000 0.000 0.280 8 E C -3.018 173.605 176.600 0.037 0.000 1.030 8 E CA -2.332 54.089 56.400 0.035 0.000 0.812 8 E CB 1.415 31.135 29.700 0.033 0.000 1.313 8 E HN -0.267 nan 8.360 nan 0.000 0.456 9 P HA 0.021 nan 4.420 nan 0.000 0.261 9 P C 0.714 178.035 177.300 0.034 0.000 1.183 9 P CA 1.613 64.730 63.100 0.029 0.000 0.761 9 P CB 0.511 32.224 31.700 0.022 0.000 0.785 10 G N 2.188 111.012 108.800 0.039 0.000 2.176 10 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.253 10 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.253 10 G C 0.199 175.135 174.900 0.059 0.000 0.979 10 G CA 0.015 45.141 45.100 0.043 0.000 0.641 10 G HN 0.747 nan 8.290 nan 0.000 0.530 11 N N -0.193 118.549 118.700 0.071 0.000 2.648 11 N HA 0.464 5.204 4.740 -0.000 0.000 0.261 11 N C 0.362 175.945 175.510 0.121 0.000 1.138 11 N CA -0.013 53.095 53.050 0.098 0.000 0.804 11 N CB 0.305 38.841 38.487 0.082 0.000 1.237 11 N HN 0.162 nan 8.380 nan 0.000 0.532 12 c N 1.921 120.617 118.600 0.159 0.000 2.994 12 c HA 0.308 4.878 4.570 -0.000 0.000 0.284 12 c C 0.629 174.863 174.090 0.240 0.000 1.404 12 c CA -1.053 55.374 56.329 0.164 0.000 1.775 12 c CB -2.101 40.490 42.510 0.136 0.000 2.458 12 c HN 0.745 nan 8.230 nan 0.000 0.593 13 W N 3.106 124.447 121.300 0.068 0.000 2.158 13 W HA 0.399 5.059 4.660 -0.000 0.000 0.339 13 W C -0.021 176.390 176.519 -0.179 0.000 1.294 13 W CA 0.939 58.258 57.345 -0.043 0.000 1.231 13 W CB 0.422 29.826 29.460 -0.094 0.000 1.143 13 W HN 0.295 nan 8.180 nan 0.000 0.571 14 E N 2.868 121.976 120.200 -1.821 0.000 2.356 14 E HA 0.108 4.457 4.350 -0.000 0.000 0.275 14 E C -0.944 174.301 176.600 -2.257 0.000 0.904 14 E CA -1.210 54.234 56.400 -1.594 0.000 0.757 14 E CB 1.449 30.743 29.700 -0.676 0.000 1.232 14 E HN 0.514 nan 8.360 nan 0.000 0.442 15 N N 1.132 118.920 118.700 -1.520 0.000 2.518 15 N HA 0.114 4.854 4.740 -0.000 0.000 0.266 15 N C -0.779 174.479 175.510 -0.421 0.000 1.196 15 N CA -0.347 52.213 53.050 -0.817 0.000 0.947 15 N CB 0.818 39.150 38.487 -0.258 0.000 1.098 15 N HN 0.170 nan 8.380 nan 0.000 0.450 16 K N 1.291 121.573 120.400 -0.197 0.000 2.237 16 K HA 0.223 4.543 4.320 -0.000 0.000 0.270 16 K C -2.158 174.552 176.600 0.184 0.000 1.015 16 K CA -1.695 54.589 56.287 -0.005 0.000 0.949 16 K CB 0.366 32.846 32.500 -0.033 0.000 0.976 16 K HN 0.571 nan 8.250 nan 0.000 0.472 17 P HA -0.141 nan 4.420 nan 0.000 0.260 17 P C 0.514 177.905 177.300 0.152 0.000 1.172 17 P CA 0.943 64.112 63.100 0.115 0.000 0.760 17 P CB 0.400 32.145 31.700 0.075 0.000 0.773 18 G N 1.936 110.767 108.800 0.052 0.000 2.175 18 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 18 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 18 G C -0.441 174.319 174.900 -0.232 0.000 0.982 18 G CA -0.308 44.733 45.100 -0.099 0.000 0.641 18 G HN 0.505 nan 8.290 nan 0.000 0.527 19 Y N 1.628 121.972 120.300 0.075 0.000 2.446 19 Y HA 0.593 5.143 4.550 -0.000 0.000 0.338 19 Y C -1.624 174.344 175.900 0.113 0.000 1.055 19 Y CA -2.079 56.099 58.100 0.131 0.000 1.101 19 Y CB 1.746 40.261 38.460 0.092 0.000 1.221 19 Y HN -0.014 nan 8.280 nan 0.000 0.460 20 P HA 0.061 nan 4.420 nan 0.000 0.269 20 P C -0.497 176.947 177.300 0.240 0.000 1.215 20 P CA -0.013 63.215 63.100 0.213 0.000 0.780 20 P CB 1.245 33.068 31.700 0.204 0.000 0.898 21 E N 0.479 120.788 120.200 0.182 0.000 2.216 21 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 21 E C 0.766 177.525 176.600 0.265 0.000 0.988 21 E CA 0.841 57.375 56.400 0.224 0.000 0.834 21 E CB 0.160 29.938 29.700 0.129 0.000 0.772 21 E HN 0.394 nan 8.360 nan 0.000 0.479 22 K N 1.138 121.640 120.400 0.170 0.000 2.507 22 K HA 0.210 4.530 4.320 -0.000 0.000 0.251 22 K C 0.447 177.110 176.600 0.105 0.000 0.943 22 K CA -0.281 56.071 56.287 0.109 0.000 0.794 22 K CB 1.426 33.969 32.500 0.073 0.000 1.188 22 K HN -0.006 nan 8.250 nan 0.000 0.428 23 I N 0.564 121.185 120.570 0.084 0.000 3.226 23 I HA 0.247 4.417 4.170 -0.000 0.000 0.277 23 I C 0.784 176.936 176.117 0.058 0.000 1.243 23 I CA -0.135 61.227 61.300 0.104 0.000 1.459 23 I CB 0.212 38.276 38.000 0.107 0.000 1.093 23 I HN 0.384 nan 8.210 nan 0.000 0.453 24 A N 1.954 124.791 122.820 0.028 0.000 2.520 24 A HA 0.409 4.729 4.320 -0.000 0.000 0.245 24 A C 1.514 179.104 177.584 0.011 0.000 1.072 24 A CA 0.691 52.733 52.037 0.009 0.000 0.761 24 A CB -0.625 18.377 19.000 0.004 0.000 1.004 24 A HN 1.020 nan 8.150 nan 0.000 0.499 25 G N 1.521 110.319 108.800 -0.002 0.000 2.199 25 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 25 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 25 G C 0.735 175.626 174.900 -0.016 0.000 0.982 25 G CA 1.123 46.218 45.100 -0.008 0.000 0.632 25 G HN 2.131 nan 8.290 nan 0.000 0.529 26 S N -0.201 115.494 115.700 -0.008 0.000 2.694 26 S HA 0.605 5.074 4.470 -0.000 0.000 0.278 26 S C 1.374 175.917 174.600 -0.095 0.000 1.152 26 S CA 0.362 58.539 58.200 -0.038 0.000 1.010 26 S CB 1.264 64.476 63.200 0.020 0.000 1.104 26 S HN 0.858 nan 8.310 nan 0.000 0.547 27 K N -0.860 119.399 120.400 -0.235 0.000 2.486 27 K HA 0.034 4.354 4.320 -0.000 0.000 0.194 27 K C 0.029 176.466 176.600 -0.271 0.000 1.033 27 K CA 0.795 56.903 56.287 -0.298 0.000 1.004 27 K CB -0.421 31.822 32.500 -0.428 0.000 0.798 27 K HN 0.626 nan 8.250 nan 0.000 0.495 28 Y N 1.475 121.786 120.300 0.018 0.000 2.555 28 Y HA 0.200 4.750 4.550 -0.000 0.000 0.259 28 Y C -0.052 175.839 175.900 -0.016 0.000 1.179 28 Y CA -1.660 56.454 58.100 0.022 0.000 1.230 28 Y CB -0.115 38.386 38.460 0.068 0.000 1.146 28 Y HN 0.102 nan 8.280 nan 0.000 0.526 29 D N 2.940 123.382 120.400 0.071 0.000 2.412 29 D HA 0.001 4.640 4.640 -0.000 0.000 0.257 29 D C -1.314 174.947 176.300 -0.064 0.000 1.217 29 D CA -1.128 52.870 54.000 -0.003 0.000 0.897 29 D CB 1.385 42.172 40.800 -0.023 0.000 1.132 29 D HN 0.151 nan 8.370 nan 0.000 0.493 30 P HA -0.082 nan 4.420 nan 0.000 0.225 30 P C -0.267 176.808 177.300 -0.376 0.000 1.156 30 P CA 0.266 63.153 63.100 -0.355 0.000 0.787 30 P CB 0.176 31.451 31.700 -0.708 0.000 0.802 31 K N 0.306 120.553 120.400 -0.255 0.000 3.490 31 K HA -0.152 4.168 4.320 -0.000 0.000 0.273 31 K C -0.246 176.302 176.600 -0.087 0.000 0.916 31 K CA 0.315 56.526 56.287 -0.128 0.000 0.718 31 K CB -1.674 30.787 32.500 -0.065 0.000 1.477 31 K HN 0.491 nan 8.250 nan 0.000 0.452 32 H N 1.152 120.224 119.070 0.003 0.000 2.764 32 H HA 0.008 4.563 4.556 -0.000 0.000 0.341 32 H C 0.463 175.790 175.328 -0.001 0.000 1.072 32 H CA -0.184 55.864 56.048 -0.001 0.000 1.444 32 H CB 0.673 30.432 29.762 -0.005 0.000 1.458 32 H HN 0.231 nan 8.280 nan 0.000 0.572 33 D N 5.178 125.660 120.400 0.137 0.000 2.339 33 D HA 0.008 4.648 4.640 -0.000 0.000 0.256 33 D C -1.368 174.963 176.300 0.051 0.000 1.214 33 D CA -1.722 52.319 54.000 0.068 0.000 0.877 33 D CB 1.198 42.026 40.800 0.047 0.000 1.111 33 D HN 0.296 nan 8.370 nan 0.000 0.478 34 P HA -0.162 nan 4.420 nan 0.000 0.219 34 P C 1.550 178.855 177.300 0.009 0.000 1.146 34 P CA 0.482 63.596 63.100 0.023 0.000 0.808 34 P CB 0.489 32.200 31.700 0.019 0.000 0.779 35 V N 1.178 121.098 119.914 0.010 0.000 2.307 35 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 35 V C 2.770 178.862 176.094 -0.003 0.000 1.045 35 V CA 1.851 64.153 62.300 0.004 0.000 1.024 35 V CB -1.060 30.766 31.823 0.006 0.000 0.651 35 V HN 0.085 nan 8.190 nan 0.000 0.449 36 E N 0.208 120.408 120.200 -0.001 0.000 2.077 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 36 E C 2.222 178.803 176.600 -0.031 0.000 0.989 36 E CA 1.115 57.508 56.400 -0.013 0.000 0.800 36 E CB -0.347 29.349 29.700 -0.007 0.000 0.746 36 E HN 0.521 nan 8.360 nan 0.000 0.452 37 L N 0.583 121.784 121.223 -0.036 0.000 2.187 37 L HA -0.180 4.160 4.340 -0.000 0.000 0.213 37 L C 1.615 178.461 176.870 -0.040 0.000 1.100 37 L CA 1.066 55.872 54.840 -0.056 0.000 0.765 37 L CB -0.419 41.611 42.059 -0.048 0.000 0.904 37 L HN 0.124 nan 8.230 nan 0.000 0.437 38 N N -0.749 117.936 118.700 -0.024 0.000 2.336 38 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 38 N C 1.447 176.946 175.510 -0.018 0.000 1.113 38 N CA -0.147 52.891 53.050 -0.019 0.000 0.858 38 N CB 0.301 38.781 38.487 -0.012 0.000 0.970 38 N HN 0.261 nan 8.380 nan 0.000 0.471 39 K N 1.072 121.460 120.400 -0.020 0.000 2.103 39 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 39 K C 1.713 178.303 176.600 -0.018 0.000 1.048 39 K CA 1.158 57.435 56.287 -0.017 0.000 0.930 39 K CB 0.007 32.497 32.500 -0.017 0.000 0.716 39 K HN 0.320 nan 8.250 nan 0.000 0.444 40 Q N 0.506 120.292 119.800 -0.023 0.000 2.084 40 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 40 Q C 2.151 178.140 176.000 -0.018 0.000 0.978 40 Q CA 1.353 57.143 55.803 -0.021 0.000 0.844 40 Q CB -0.025 28.697 28.738 -0.027 0.000 0.898 40 Q HN 0.363 nan 8.270 nan 0.000 0.426 41 E N 0.591 120.781 120.200 -0.018 0.000 2.085 41 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 41 E C 1.765 178.358 176.600 -0.012 0.000 0.994 41 E CA 0.942 57.333 56.400 -0.014 0.000 0.801 41 E CB 0.229 29.921 29.700 -0.014 0.000 0.743 41 E HN 0.253 nan 8.360 nan 0.000 0.453 42 E N 0.281 120.474 120.200 -0.011 0.000 2.110 42 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 42 E C 2.104 178.699 176.600 -0.009 0.000 0.988 42 E CA 0.989 57.384 56.400 -0.009 0.000 0.804 42 E CB -0.449 29.246 29.700 -0.008 0.000 0.745 42 E HN 0.151 nan 8.360 nan 0.000 0.458 43 S N 0.513 116.207 115.700 -0.010 0.000 2.368 43 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 43 S C 2.098 176.693 174.600 -0.009 0.000 1.030 43 S CA 0.683 58.878 58.200 -0.009 0.000 0.999 43 S CB -0.162 63.031 63.200 -0.010 0.000 0.844 43 S HN 0.170 nan 8.310 nan 0.000 0.459 44 I N 0.974 121.539 120.570 -0.009 0.000 2.315 44 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 44 I C 2.577 178.690 176.117 -0.007 0.000 1.117 44 I CA 1.170 62.465 61.300 -0.009 0.000 1.404 44 I CB -0.274 37.720 38.000 -0.010 0.000 1.071 44 I HN 0.288 nan 8.210 nan 0.000 0.419 45 K N 0.974 121.369 120.400 -0.007 0.000 2.026 45 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 45 K C 2.284 178.881 176.600 -0.005 0.000 1.048 45 K CA 1.636 57.920 56.287 -0.006 0.000 0.929 45 K CB -0.304 32.193 32.500 -0.006 0.000 0.713 45 K HN 0.291 nan 8.250 nan 0.000 0.439 46 A N 1.394 124.210 122.820 -0.005 0.000 1.933 46 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 46 A C 2.105 179.686 177.584 -0.005 0.000 1.175 46 A CA 1.487 53.521 52.037 -0.005 0.000 0.628 46 A CB -0.451 18.546 19.000 -0.005 0.000 0.814 46 A HN 0.323 nan 8.150 nan 0.000 0.444 47 M N -0.617 118.980 119.600 -0.005 0.000 2.099 47 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 47 M C 1.220 177.517 176.300 -0.005 0.000 1.067 47 M CA 2.175 57.472 55.300 -0.005 0.000 1.124 47 M CB -0.289 32.308 32.600 -0.006 0.000 1.353 47 M HN 0.289 nan 8.290 nan 0.000 0.410 48 D N 0.701 121.099 120.400 -0.005 0.000 2.178 48 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 48 D C 1.913 178.211 176.300 -0.004 0.000 0.980 48 D CA 1.517 55.514 54.000 -0.004 0.000 0.842 48 D CB -0.196 40.601 40.800 -0.005 0.000 0.948 48 D HN 0.510 nan 8.370 nan 0.000 0.472 49 A N 0.836 123.654 122.820 -0.004 0.000 1.898 49 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 49 A C 2.180 179.763 177.584 -0.003 0.000 1.181 49 A CA 1.051 53.087 52.037 -0.003 0.000 0.620 49 A CB -0.311 18.687 19.000 -0.003 0.000 0.819 49 A HN 0.106 nan 8.150 nan 0.000 0.442 50 R N -0.343 120.155 120.500 -0.003 0.000 2.081 50 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 50 R C 1.778 178.076 176.300 -0.003 0.000 1.131 50 R CA 1.381 57.479 56.100 -0.003 0.000 0.960 50 R CB -0.396 29.902 30.300 -0.003 0.000 0.856 50 R HN 0.493 nan 8.270 nan 0.000 0.436 51 N N 0.950 119.648 118.700 -0.003 0.000 2.166 51 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 51 N C 1.677 177.185 175.510 -0.003 0.000 1.019 51 N CA 1.410 54.458 53.050 -0.003 0.000 0.856 51 N CB -0.286 38.199 38.487 -0.003 0.000 0.993 51 N HN 0.208 nan 8.380 nan 0.000 0.426 52 A N 1.935 124.753 122.820 -0.003 0.000 1.933 52 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 52 A C 2.023 179.606 177.584 -0.002 0.000 1.175 52 A CA 1.732 53.768 52.037 -0.002 0.000 0.628 52 A CB -0.439 18.559 19.000 -0.002 0.000 0.814 52 A HN 0.555 nan 8.150 nan 0.000 0.444 53 K N -0.866 119.532 120.400 -0.002 0.000 2.432 53 K HA 0.026 4.346 4.320 -0.000 0.000 0.196 53 K C 1.812 178.411 176.600 -0.002 0.000 1.038 53 K CA 0.738 57.023 56.287 -0.002 0.000 0.986 53 K CB -0.071 32.428 32.500 -0.002 0.000 0.782 53 K HN 0.382 nan 8.250 nan 0.000 0.485 54 R N 0.324 120.822 120.500 -0.002 0.000 2.066 54 R HA 0.080 4.420 4.340 -0.000 0.000 0.224 54 R C 1.959 178.257 176.300 -0.002 0.000 1.122 54 R CA 0.766 56.865 56.100 -0.002 0.000 0.974 54 R CB -0.259 30.040 30.300 -0.002 0.000 0.871 54 R HN 0.096 nan 8.270 nan 0.000 0.435 55 I N 1.169 121.738 120.570 -0.002 0.000 2.454 55 I HA -0.178 3.992 4.170 -0.000 0.000 0.254 55 I C 2.295 178.411 176.117 -0.002 0.000 1.156 55 I CA 0.989 62.288 61.300 -0.002 0.000 1.433 55 I CB -0.442 37.557 38.000 -0.002 0.000 1.082 55 I HN 0.149 nan 8.210 nan 0.000 0.432 56 A N -0.232 122.587 122.820 -0.002 0.000 1.930 56 A HA -0.102 4.217 4.320 -0.000 0.000 0.217 56 A C 1.438 179.021 177.584 -0.001 0.000 1.175 56 A CA 1.142 53.178 52.037 -0.001 0.000 0.627 56 A CB -0.716 18.283 19.000 -0.001 0.000 0.815 56 A HN 0.428 nan 8.150 nan 0.000 0.443 57 N N 0.000 118.699 118.700 -0.001 0.000 1.763 57 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 57 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 57 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 57 N HN 0.000 nan 8.380 nan 0.000 0.667