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 3h6p_1_C DATA FIRST_RESID 20 DATA SEQUENCE GYAGTLQSLG ADIASEQAVL SSAWQGDTGI TYQGWQTQWN QALEDLVRAY DATA SEQUENCE QSMSGT 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 20 G C 0.000 174.821 174.900 -0.132 0.000 0.946 20 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 21 Y N 0.861 121.154 120.300 -0.011 0.000 2.352 21 Y HA 0.091 4.638 4.550 -0.005 0.000 0.292 21 Y C 2.859 178.594 175.900 -0.276 0.000 1.136 21 Y CA 1.653 59.616 58.100 -0.229 0.000 1.227 21 Y CB 0.073 38.224 38.460 -0.514 0.000 0.991 21 Y HN 0.437 nan 8.280 nan 0.000 0.545 22 A N 0.105 122.951 122.820 0.044 0.000 1.877 22 A HA -0.141 4.177 4.320 -0.005 0.000 0.216 22 A C 2.601 180.201 177.584 0.027 0.000 1.186 22 A CA 1.867 53.952 52.037 0.079 0.000 0.620 22 A CB -1.432 17.706 19.000 0.232 0.000 0.822 22 A HN 0.450 nan 8.150 nan 0.000 0.443 23 G N -1.397 107.418 108.800 0.024 0.000 2.408 23 G HA2 -0.098 3.859 3.960 -0.005 0.000 0.217 23 G HA3 -0.098 3.859 3.960 -0.005 0.000 0.217 23 G C 1.548 176.447 174.900 -0.002 0.000 1.150 23 G CA 1.612 46.718 45.100 0.009 0.000 0.776 23 G HN 0.442 nan 8.290 nan 0.000 0.542 24 T N 1.420 115.964 114.554 -0.017 0.000 2.737 24 T HA -0.006 4.341 4.350 -0.005 0.000 0.265 24 T C 2.442 177.151 174.700 0.016 0.000 1.038 24 T CA 0.805 62.901 62.100 -0.006 0.000 1.144 24 T CB -0.204 68.649 68.868 -0.025 0.000 0.866 24 T HN 0.143 nan 8.240 nan 0.000 0.434 25 L N 0.906 122.128 121.223 -0.002 0.000 2.012 25 L HA -0.171 4.166 4.340 -0.005 0.000 0.210 25 L C 2.899 179.771 176.870 0.003 0.000 1.073 25 L CA 1.337 56.169 54.840 -0.013 0.000 0.748 25 L CB -0.564 41.446 42.059 -0.081 0.000 0.891 25 L HN 0.231 nan 8.230 nan 0.000 0.431 26 Q N 0.521 120.320 119.800 -0.001 0.000 2.050 26 Q HA -0.194 4.143 4.340 -0.005 0.000 0.202 26 Q C 2.316 178.339 176.000 0.040 0.000 0.980 26 Q CA 2.592 58.400 55.803 0.008 0.000 0.840 26 Q CB -0.322 28.420 28.738 0.008 0.000 0.898 26 Q HN 0.566 nan 8.270 nan 0.000 0.424 27 S N -0.313 115.411 115.700 0.039 0.000 2.368 27 S HA -0.102 4.365 4.470 -0.005 0.000 0.224 27 S C 2.073 176.720 174.600 0.078 0.000 1.029 27 S CA 1.013 59.244 58.200 0.052 0.000 0.988 27 S CB -0.731 62.489 63.200 0.034 0.000 0.838 27 S HN 0.428 nan 8.310 nan 0.000 0.462 28 L N 1.622 122.895 121.223 0.084 0.000 2.042 28 L HA -0.063 4.274 4.340 -0.005 0.000 0.210 28 L C 2.918 179.908 176.870 0.200 0.000 1.076 28 L CA 1.465 56.377 54.840 0.119 0.000 0.749 28 L CB -1.144 40.982 42.059 0.112 0.000 0.893 28 L HN 0.559 nan 8.230 nan 0.000 0.432 29 G N -1.074 107.859 108.800 0.221 0.000 2.418 29 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.217 29 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.217 29 G C 1.679 176.836 174.900 0.429 0.000 1.158 29 G CA 0.759 46.092 45.100 0.389 0.000 0.771 29 G HN 0.516 nan 8.290 nan 0.000 0.545 30 A N 1.004 123.962 122.820 0.230 0.000 1.930 30 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 30 A C 2.085 179.761 177.584 0.154 0.000 1.175 30 A CA 2.025 54.173 52.037 0.184 0.000 0.627 30 A CB -0.352 18.713 19.000 0.108 0.000 0.815 30 A HN 0.271 nan 8.150 nan 0.000 0.443 31 D N 0.095 120.574 120.400 0.132 0.000 2.117 31 D HA -0.124 4.514 4.640 -0.005 0.000 0.197 31 D C 1.791 178.134 176.300 0.072 0.000 0.987 31 D CA 1.194 55.247 54.000 0.089 0.000 0.829 31 D CB -0.312 40.535 40.800 0.077 0.000 0.961 31 D HN 0.528 nan 8.370 nan 0.000 0.460 32 I N 0.936 121.567 120.570 0.101 0.000 2.286 32 I HA -0.198 3.969 4.170 -0.005 0.000 0.245 32 I C 2.437 178.498 176.117 -0.094 0.000 1.104 32 I CA 0.798 62.087 61.300 -0.018 0.000 1.397 32 I CB -0.135 37.833 38.000 -0.052 0.000 1.072 32 I HN -0.087 nan 8.210 nan 0.000 0.417 33 A N -0.187 122.651 122.820 0.029 0.000 1.908 33 A HA -0.266 4.051 4.320 -0.005 0.000 0.218 33 A C 2.487 180.095 177.584 0.040 0.000 1.181 33 A CA 2.343 54.416 52.037 0.059 0.000 0.627 33 A CB -0.841 18.307 19.000 0.247 0.000 0.818 33 A HN 0.417 nan 8.150 nan 0.000 0.445 34 S N -0.805 114.924 115.700 0.049 0.000 2.355 34 S HA -0.193 4.274 4.470 -0.005 0.000 0.222 34 S C 2.052 176.657 174.600 0.009 0.000 1.031 34 S CA 1.800 60.022 58.200 0.037 0.000 0.993 34 S CB -0.314 62.910 63.200 0.041 0.000 0.859 34 S HN 0.564 nan 8.310 nan 0.000 0.453 35 E N 1.127 121.320 120.200 -0.011 0.000 2.106 35 E HA -0.110 4.237 4.350 -0.005 0.000 0.192 35 E C 2.194 178.760 176.600 -0.057 0.000 0.984 35 E CA 1.228 57.610 56.400 -0.029 0.000 0.806 35 E CB -0.460 29.220 29.700 -0.034 0.000 0.750 35 E HN 0.546 nan 8.360 nan 0.000 0.458 36 Q N -0.126 119.602 119.800 -0.120 0.000 2.084 36 Q HA -0.136 4.201 4.340 -0.005 0.000 0.202 36 Q C 1.978 177.952 176.000 -0.042 0.000 0.978 36 Q CA 1.679 57.360 55.803 -0.204 0.000 0.844 36 Q CB -0.244 28.180 28.738 -0.523 0.000 0.898 36 Q HN 0.323 nan 8.270 nan 0.000 0.426 37 A N 0.060 122.896 122.820 0.026 0.000 1.902 37 A HA -0.109 4.208 4.320 -0.005 0.000 0.217 37 A C 2.318 179.931 177.584 0.048 0.000 1.181 37 A CA 1.480 53.601 52.037 0.140 0.000 0.623 37 A CB -0.704 18.369 19.000 0.122 0.000 0.818 37 A HN 0.263 nan 8.150 nan 0.000 0.443 38 V N -0.041 119.883 119.914 0.016 0.000 2.407 38 V HA -0.185 3.932 4.120 -0.005 0.000 0.248 38 V C 1.916 178.003 176.094 -0.012 0.000 1.055 38 V CA 1.663 63.961 62.300 -0.003 0.000 1.049 38 V CB -0.575 31.246 31.823 -0.003 0.000 0.662 38 V HN 0.555 nan 8.190 nan 0.000 0.455 39 L N 0.724 121.945 121.223 -0.003 0.000 2.688 39 L HA 0.084 4.421 4.340 -0.005 0.000 0.234 39 L C 2.233 179.118 176.870 0.026 0.000 1.192 39 L CA 0.472 55.317 54.840 0.008 0.000 0.984 39 L CB -0.327 41.740 42.059 0.014 0.000 1.232 39 L HN 0.429 nan 8.230 nan 0.000 0.465 40 S N -0.944 114.730 115.700 -0.043 0.000 2.399 40 S HA -0.198 4.269 4.470 -0.005 0.000 0.231 40 S C 2.218 176.744 174.600 -0.124 0.000 1.022 40 S CA 1.257 59.341 58.200 -0.193 0.000 0.983 40 S CB -0.351 62.477 63.200 -0.620 0.000 0.803 40 S HN 0.579 nan 8.310 nan 0.000 0.480 41 S N 1.979 117.629 115.700 -0.084 0.000 2.442 41 S HA 0.198 4.665 4.470 -0.005 0.000 0.236 41 S C 1.800 176.403 174.600 0.006 0.000 1.007 41 S CA 0.628 58.800 58.200 -0.047 0.000 0.965 41 S CB -0.674 62.498 63.200 -0.046 0.000 0.773 41 S HN 0.838 nan 8.310 nan 0.000 0.504 42 A N 0.002 122.844 122.820 0.036 0.000 2.275 42 A HA 0.230 4.547 4.320 -0.005 0.000 0.212 42 A C 0.512 178.135 177.584 0.065 0.000 1.201 42 A CA -0.566 51.490 52.037 0.032 0.000 0.843 42 A CB -0.455 18.552 19.000 0.012 0.000 0.873 42 A HN 0.759 nan 8.150 nan 0.000 0.492 43 W N 2.278 123.532 121.300 -0.076 0.000 2.419 43 W HA 0.192 4.849 4.660 -0.005 0.000 0.312 43 W C -0.841 175.657 176.519 -0.036 0.000 1.323 43 W CA -0.089 57.223 57.345 -0.055 0.000 1.293 43 W CB 0.236 29.697 29.460 0.002 0.000 1.324 43 W HN 0.335 nan 8.180 nan 0.000 0.512 44 Q N 3.360 122.948 119.800 -0.353 0.000 2.262 44 Q HA 0.087 4.424 4.340 -0.005 0.000 0.272 44 Q C 1.190 177.111 176.000 -0.131 0.000 1.076 44 Q CA 0.226 55.892 55.803 -0.228 0.000 0.905 44 Q CB 0.855 29.423 28.738 -0.284 0.000 1.182 44 Q HN 0.715 nan 8.270 nan 0.000 0.390 45 G N 2.477 111.315 108.800 0.063 0.000 3.141 45 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.218 45 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.218 45 G C 0.253 175.210 174.900 0.095 0.000 1.170 45 G CA -0.115 45.085 45.100 0.166 0.000 0.769 45 G HN 0.710 nan 8.290 nan 0.000 0.546 46 D N -0.347 120.071 120.400 0.030 0.000 2.623 46 D HA -0.003 4.634 4.640 -0.005 0.000 0.252 46 D C 1.429 177.730 176.300 0.002 0.000 1.294 46 D CA 0.269 54.283 54.000 0.022 0.000 0.824 46 D CB -0.310 40.495 40.800 0.009 0.000 1.070 46 D HN 0.164 nan 8.370 nan 0.000 0.487 47 T N -4.444 110.103 114.554 -0.012 0.000 3.023 47 T HA 0.537 4.884 4.350 -0.005 0.000 0.253 47 T C 1.204 175.912 174.700 0.013 0.000 1.038 47 T CA 0.446 62.527 62.100 -0.031 0.000 0.962 47 T CB 1.185 69.988 68.868 -0.108 0.000 1.018 47 T HN 0.342 nan 8.240 nan 0.000 0.521 48 G N 1.711 110.545 108.800 0.057 0.000 1.812 48 G HA2 0.055 4.012 3.960 -0.005 0.000 0.053 48 G HA3 0.055 4.012 3.960 -0.005 0.000 0.053 48 G C -0.852 174.135 174.900 0.145 0.000 0.844 48 G CA -0.457 44.695 45.100 0.087 0.000 1.151 48 G HN 0.565 nan 8.290 nan 0.000 0.362 49 I N 3.307 123.994 120.570 0.196 0.000 2.683 49 I HA 0.394 4.561 4.170 -0.005 0.000 0.286 49 I C 1.544 177.895 176.117 0.390 0.000 1.175 49 I CA 0.600 62.062 61.300 0.270 0.000 1.429 49 I CB 0.847 39.035 38.000 0.314 0.000 1.371 49 I HN 0.802 nan 8.210 nan 0.000 0.569 50 T N 4.156 118.898 114.554 0.314 0.000 2.788 50 T HA 0.041 4.388 4.350 -0.005 0.000 0.287 50 T C 0.826 175.690 174.700 0.274 0.000 1.007 50 T CA -0.001 62.304 62.100 0.342 0.000 1.005 50 T CB 0.695 69.688 68.868 0.208 0.000 1.012 50 T HN 0.673 nan 8.240 nan 0.000 0.530 51 Y N 0.955 121.234 120.300 -0.034 0.000 2.128 51 Y HA -0.155 4.392 4.550 -0.004 0.000 0.284 51 Y C 2.766 178.496 175.900 -0.282 0.000 1.154 51 Y CA 1.889 59.617 58.100 -0.620 0.000 1.149 51 Y CB -0.378 37.762 38.460 -0.533 0.000 0.976 51 Y HN 0.747 nan 8.280 nan 0.000 0.505 52 Q N -0.429 119.288 119.800 -0.137 0.000 2.123 52 Q HA -0.061 4.276 4.340 -0.005 0.000 0.199 52 Q C 2.527 178.466 176.000 -0.102 0.000 0.966 52 Q CA 0.983 56.697 55.803 -0.149 0.000 0.845 52 Q CB -0.486 28.284 28.738 0.053 0.000 0.907 52 Q HN 0.687 nan 8.270 nan 0.000 0.439 53 G N 0.291 109.088 108.800 -0.005 0.000 2.476 53 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.218 53 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.218 53 G C 0.976 175.896 174.900 0.034 0.000 1.164 53 G CA 0.757 45.878 45.100 0.036 0.000 0.768 53 G HN 0.471 nan 8.290 nan 0.000 0.560 54 W N 1.035 122.246 121.300 -0.149 0.000 2.335 54 W HA -0.102 4.556 4.660 -0.003 0.000 0.311 54 W C 2.948 179.369 176.519 -0.163 0.000 1.213 54 W CA 1.724 58.984 57.345 -0.141 0.000 1.274 54 W CB 0.034 29.317 29.460 -0.293 0.000 1.148 54 W HN 0.135 nan 8.180 nan 0.000 0.498 55 Q N -0.544 119.258 119.800 0.004 0.000 2.061 55 Q HA -0.200 4.137 4.340 -0.005 0.000 0.204 55 Q C 2.015 177.982 176.000 -0.055 0.000 0.984 55 Q CA 2.642 58.425 55.803 -0.033 0.000 0.846 55 Q CB -1.138 27.482 28.738 -0.198 0.000 0.902 55 Q HN 0.307 nan 8.270 nan 0.000 0.421 56 T N 1.376 115.884 114.554 -0.077 0.000 2.708 56 T HA -0.136 4.211 4.350 -0.005 0.000 0.266 56 T C 1.824 176.462 174.700 -0.103 0.000 1.037 56 T CA 1.045 63.104 62.100 -0.067 0.000 1.146 56 T CB -0.050 68.790 68.868 -0.047 0.000 0.865 56 T HN 0.182 nan 8.240 nan 0.000 0.435 57 Q N -0.179 119.536 119.800 -0.140 0.000 2.119 57 Q HA -0.043 4.294 4.340 -0.005 0.000 0.201 57 Q C 2.002 177.847 176.000 -0.259 0.000 0.972 57 Q CA 0.903 56.597 55.803 -0.181 0.000 0.847 57 Q CB -0.488 28.144 28.738 -0.177 0.000 0.903 57 Q HN 0.698 nan 8.270 nan 0.000 0.433 58 W N 1.968 122.917 121.300 -0.584 0.000 2.358 58 W HA -0.238 4.420 4.660 -0.003 0.000 0.303 58 W C 1.561 177.888 176.519 -0.320 0.000 1.208 58 W CA 1.715 58.679 57.345 -0.635 0.000 1.274 58 W CB -0.260 28.570 29.460 -1.050 0.000 1.138 58 W HN 0.266 nan 8.180 nan 0.000 0.515 59 N N 0.730 119.306 118.700 -0.206 0.000 2.120 59 N HA -0.283 4.454 4.740 -0.005 0.000 0.188 59 N C 1.808 177.174 175.510 -0.240 0.000 1.024 59 N CA 2.256 55.191 53.050 -0.192 0.000 0.852 59 N CB -0.697 37.754 38.487 -0.059 0.000 1.003 59 N HN 0.062 nan 8.380 nan 0.000 0.424 60 Q N -0.004 119.671 119.800 -0.208 0.000 2.119 60 Q HA 0.152 4.489 4.340 -0.005 0.000 0.201 60 Q C 1.857 177.719 176.000 -0.231 0.000 0.972 60 Q CA 1.724 57.420 55.803 -0.179 0.000 0.847 60 Q CB -0.654 28.006 28.738 -0.131 0.000 0.903 60 Q HN 0.453 nan 8.270 nan 0.000 0.433 61 A N -0.002 122.626 122.820 -0.321 0.000 1.930 61 A HA -0.120 4.197 4.320 -0.005 0.000 0.217 61 A C 1.988 179.329 177.584 -0.404 0.000 1.175 61 A CA 1.426 53.255 52.037 -0.346 0.000 0.627 61 A CB -0.759 17.998 19.000 -0.406 0.000 0.815 61 A HN 0.458 nan 8.150 nan 0.000 0.443 62 L N 0.089 120.972 121.223 -0.565 0.000 2.027 62 L HA -0.116 4.221 4.340 -0.005 0.000 0.206 62 L C 2.312 179.021 176.870 -0.268 0.000 1.074 62 L CA 2.637 57.175 54.840 -0.504 0.000 0.745 62 L CB -0.594 41.087 42.059 -0.631 0.000 0.898 62 L HN 0.600 nan 8.230 nan 0.000 0.433 63 E N -0.662 119.407 120.200 -0.218 0.000 2.058 63 E HA -0.276 4.071 4.350 -0.005 0.000 0.194 63 E C 1.665 178.201 176.600 -0.107 0.000 0.997 63 E CA 1.698 58.020 56.400 -0.130 0.000 0.801 63 E CB -0.104 29.531 29.700 -0.109 0.000 0.746 63 E HN 0.551 nan 8.360 nan 0.000 0.450 64 D N 0.579 120.903 120.400 -0.126 0.000 2.123 64 D HA -0.174 4.463 4.640 -0.005 0.000 0.196 64 D C 2.010 178.263 176.300 -0.079 0.000 0.992 64 D CA 0.720 54.663 54.000 -0.096 0.000 0.833 64 D CB -0.301 40.436 40.800 -0.106 0.000 0.954 64 D HN 0.199 nan 8.370 nan 0.000 0.455 65 L N 0.347 121.503 121.223 -0.111 0.000 2.027 65 L HA -0.130 4.207 4.340 -0.005 0.000 0.206 65 L C 2.269 179.128 176.870 -0.018 0.000 1.074 65 L CA 1.224 56.016 54.840 -0.080 0.000 0.745 65 L CB -0.359 41.615 42.059 -0.142 0.000 0.898 65 L HN -0.125 nan 8.230 nan 0.000 0.433 66 V N 0.030 119.923 119.914 -0.034 0.000 2.295 66 V HA -0.248 3.869 4.120 -0.005 0.000 0.246 66 V C 2.810 178.947 176.094 0.071 0.000 1.049 66 V CA 1.736 64.053 62.300 0.028 0.000 1.024 66 V CB -0.789 31.031 31.823 -0.005 0.000 0.648 66 V HN 0.433 nan 8.190 nan 0.000 0.447 67 R N 0.263 120.773 120.500 0.017 0.000 2.096 67 R HA -0.049 4.288 4.340 -0.005 0.000 0.235 67 R C 2.359 178.667 176.300 0.013 0.000 1.127 67 R CA 1.539 57.646 56.100 0.011 0.000 0.968 67 R CB -1.089 29.202 30.300 -0.015 0.000 0.861 67 R HN 0.544 nan 8.270 nan 0.000 0.440 68 A N 0.207 123.036 122.820 0.015 0.000 1.930 68 A HA -0.193 4.124 4.320 -0.005 0.000 0.217 68 A C 2.064 179.665 177.584 0.028 0.000 1.175 68 A CA 1.065 53.107 52.037 0.008 0.000 0.627 68 A CB -0.691 18.310 19.000 0.001 0.000 0.815 68 A HN 0.390 nan 8.150 nan 0.000 0.443 69 Y N 0.716 120.996 120.300 -0.033 0.000 2.181 69 Y HA -0.239 4.309 4.550 -0.004 0.000 0.288 69 Y C 2.459 178.355 175.900 -0.007 0.000 1.146 69 Y CA 2.287 60.374 58.100 -0.021 0.000 1.164 69 Y CB -0.375 38.077 38.460 -0.013 0.000 0.982 69 Y HN 0.444 nan 8.280 nan 0.000 0.515 70 Q N -0.814 118.957 119.800 -0.047 0.000 2.119 70 Q HA -0.163 4.174 4.340 -0.005 0.000 0.201 70 Q C 2.414 178.327 176.000 -0.145 0.000 0.972 70 Q CA 1.658 57.395 55.803 -0.110 0.000 0.847 70 Q CB -0.202 28.539 28.738 0.005 0.000 0.903 70 Q HN 0.381 nan 8.270 nan 0.000 0.433 71 S N 0.579 116.219 115.700 -0.101 0.000 2.382 71 S HA -0.113 4.354 4.470 -0.005 0.000 0.228 71 S C 1.874 176.403 174.600 -0.117 0.000 1.027 71 S CA 1.079 59.227 58.200 -0.087 0.000 0.991 71 S CB -0.091 63.076 63.200 -0.055 0.000 0.823 71 S HN 0.327 nan 8.310 nan 0.000 0.469 72 M N 0.912 120.412 119.600 -0.166 0.000 2.175 72 M HA -0.046 4.431 4.480 -0.005 0.000 0.264 72 M C 1.903 178.077 176.300 -0.209 0.000 1.063 72 M CA 1.109 56.305 55.300 -0.173 0.000 1.119 72 M CB -0.278 32.209 32.600 -0.187 0.000 1.377 72 M HN 0.194 nan 8.290 nan 0.000 0.415 73 S N -0.268 115.238 115.700 -0.323 0.000 2.496 73 S HA 0.095 4.562 4.470 -0.005 0.000 0.224 73 S C 1.083 175.593 174.600 -0.149 0.000 0.996 73 S CA 0.198 58.233 58.200 -0.274 0.000 0.927 73 S CB -0.326 62.631 63.200 -0.406 0.000 0.774 73 S HN 0.538 nan 8.310 nan 0.000 0.524 74 G N 1.984 110.708 108.800 -0.128 0.000 2.360 74 G HA2 0.387 4.344 3.960 -0.005 0.000 0.279 74 G HA3 0.387 4.344 3.960 -0.005 0.000 0.279 74 G C -0.011 174.855 174.900 -0.056 0.000 1.189 74 G CA -0.199 44.853 45.100 -0.080 0.000 0.941 74 G HN 0.179 nan 8.290 nan 0.000 0.445 75 T N 0.000 114.529 114.554 -0.042 0.000 0.000 75 T HA 0.000 4.347 4.350 -0.005 0.000 0.000 75 T CA 0.000 62.082 62.100 -0.030 0.000 0.000 75 T CB 0.000 68.855 68.868 -0.022 0.000 0.000 75 T HN 0.000 nan 8.240 nan 0.000 0.000