################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53975 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'HCN 298 K pH 6.5' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 53975 1 2 '2D 1H-13C HSQC aromatic' . . . 53975 1 3 '2D 1H-13C HSQC aliphatic' . . . 53975 1 4 '2D HCN aromatic' . . . 53975 1 5 '2D HCN aliphatic' . . . 53975 1 6 '2D HCCNH' . . . 53975 1 7 '2D HNN-COSY' . . . 53975 1 8 '2D 1H-15N HSQC' . . . 53975 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53975 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 G H1' H 1 5.815812198 0.004535097889 . 1 . . . . . 1 G H1' . 53975 1 2 . 1 . 1 1 1 G H8 H 1 8.130967464 0.007434931962 . 1 . . . . . 1 G H8 . 53975 1 3 . 1 . 1 1 1 G C1' C 13 91.10115013 0 . 1 . . . . . 1 G C1' . 53975 1 4 . 1 . 1 1 1 G C8 C 13 139.0581299 0.01806492836 . 1 . . . . . 1 G C8 . 53975 1 5 . 1 . 1 1 1 G N9 N 15 168.1790168 0 . 1 . . . . . 1 G N9 . 53975 1 6 . 1 . 1 2 2 G H1 H 1 13.36328485 0.004651024171 . 1 . . . . . 2 G H1 . 53975 1 7 . 1 . 1 2 2 G H1' H 1 5.918457517 0.001011794022 . 1 . . . . . 2 G H1' . 53975 1 8 . 1 . 1 2 2 G H8 H 1 7.603295337 0.002309228045 . 1 . . . . . 2 G H8 . 53975 1 9 . 1 . 1 2 2 G C1' C 13 92.96419939 0 . 1 . . . . . 2 G C1' . 53975 1 10 . 1 . 1 2 2 G C8 C 13 136.6540377 0.01130814196 . 1 . . . . . 2 G C8 . 53975 1 11 . 1 . 1 2 2 G N1 N 15 148.5284623 0.03820777677 . 1 . . . . . 2 G N1 . 53975 1 12 . 1 . 1 2 2 G N9 N 15 169.3120669 0.0005983270882 . 1 . . . . . 2 G N9 . 53975 1 13 . 1 . 1 3 3 C H1' H 1 5.562051764 0.0003520629414 . 1 . . . . . 3 C H1' . 53975 1 14 . 1 . 1 3 3 C H5 H 1 5.261461618 0.001978078338 . 1 . . . . . 3 C H5 . 53975 1 15 . 1 . 1 3 3 C H6 H 1 7.637394128 0.002051176422 . 1 . . . . . 3 C H6 . 53975 1 16 . 1 . 1 3 3 C H41 H 1 6.756067156 0.00195443924 . 1 . . . . . 3 C H41 . 53975 1 17 . 1 . 1 3 3 C H42 H 1 8.518665359 0.003956007551 . 1 . . . . . 3 C H42 . 53975 1 18 . 1 . 1 3 3 C C1' C 13 93.76415604 0 . 1 . . . . . 3 C C1' . 53975 1 19 . 1 . 1 3 3 C C6 C 13 140.4534603 0 . 1 . . . . . 3 C C6 . 53975 1 20 . 1 . 1 3 3 C N1 N 15 150.1979896 0.006988714353 . 1 . . . . . 3 C N1 . 53975 1 21 . 1 . 1 3 3 C N3 N 15 196.9726879 0 . 1 . . . . . 3 C N3 . 53975 1 22 . 1 . 1 3 3 C N4 N 15 98.47027469 0.006814914226 . 1 . . . . . 3 C N4 . 53975 1 23 . 1 . 1 4 4 G H1 H 1 12.93337844 0.004367599194 . 1 . . . . . 4 G H1 . 53975 1 24 . 1 . 1 4 4 G H1' H 1 5.749514979 0.0002524846984 . 1 . . . . . 4 G H1' . 53975 1 25 . 1 . 1 4 4 G H8 H 1 7.576988217 0.002532509194 . 1 . . . . . 4 G H8 . 53975 1 26 . 1 . 1 4 4 G C1' C 13 92.92657258 0 . 1 . . . . . 4 G C1' . 53975 1 27 . 1 . 1 4 4 G C8 C 13 136.0872355 0 . 1 . . . . . 4 G C8 . 53975 1 28 . 1 . 1 4 4 G N1 N 15 147.8147521 0.001954017003 . 1 . . . . . 4 G N1 . 53975 1 29 . 1 . 1 4 4 G N9 N 15 168.8926734 0.005883997415 . 1 . . . . . 4 G N9 . 53975 1 30 . 1 . 1 5 5 C H1' H 1 5.530918498 0.001290583715 . 1 . . . . . 5 C H1' . 53975 1 31 . 1 . 1 5 5 C H5 H 1 5.193905115 0.002194111777 . 1 . . . . . 5 C H5 . 53975 1 32 . 1 . 1 5 5 C H6 H 1 7.573563965 0.001281057409 . 1 . . . . . 5 C H6 . 53975 1 33 . 1 . 1 5 5 C H41 H 1 6.932644379 0.003678552848 . 1 . . . . . 5 C H41 . 53975 1 34 . 1 . 1 5 5 C H42 H 1 8.433295616 0.004224902247 . 1 . . . . . 5 C H42 . 53975 1 35 . 1 . 1 5 5 C C1' C 13 93.80362918 0 . 1 . . . . . 5 C C1' . 53975 1 36 . 1 . 1 5 5 C C6 C 13 140.7984146 0.006688022994 . 1 . . . . . 5 C C6 . 53975 1 37 . 1 . 1 5 5 C N1 N 15 151.4644349 0.009071455571 . 1 . . . . . 5 C N1 . 53975 1 38 . 1 . 1 5 5 C N3 N 15 195.9461245 0 . 1 . . . . . 5 C N3 . 53975 1 39 . 1 . 1 5 5 C N4 N 15 99.24148462 0.004195930084 . 1 . . . . . 5 C N4 . 53975 1 40 . 1 . 1 6 6 U H1' H 1 5.634881477 0.0008876615455 . 1 . . . . . 6 U H1' . 53975 1 41 . 1 . 1 6 6 U H3 H 1 11.9392749 0.003099324591 . 1 . . . . . 6 U H3 . 53975 1 42 . 1 . 1 6 6 U H5 H 1 5.677007803 0.0001383577495 . 1 . . . . . 6 U H5 . 53975 1 43 . 1 . 1 6 6 U H6 H 1 7.736944844 0.001248577663 . 1 . . . . . 6 U H6 . 53975 1 44 . 1 . 1 6 6 U C1' C 13 94.86890853 0 . 1 . . . . . 6 U C1' . 53975 1 45 . 1 . 1 6 6 U C6 C 13 141.2745663 0.0006072891417 . 1 . . . . . 6 U C6 . 53975 1 46 . 1 . 1 6 6 U N1 N 15 145.8236264 0.004288528661 . 1 . . . . . 6 U N1 . 53975 1 47 . 1 . 1 6 6 U N3 N 15 158.0208387 0.01491380814 . 1 . . . . . 6 U N3 . 53975 1 48 . 1 . 1 7 7 U H5 H 1 5.67384042 0 . 1 . . . . . 7 U H5 . 53975 1 49 . 1 . 1 7 7 U H6 H 1 7.891330259 0.002706735617 . 1 . . . . . 7 U H6 . 53975 1 50 . 1 . 1 7 7 U C6 C 13 142.8270457 0 . 1 . . . . . 7 U C6 . 53975 1 51 . 1 . 1 7 7 U N1 N 15 145.3528312 0 . 1 . . . . . 7 U N1 . 53975 1 52 . 1 . 1 8 8 A H1' H 1 5.889855111 0.004277282593 . 1 . . . . . 8 A H1' . 53975 1 53 . 1 . 1 8 8 A H2 H 1 7.673068644 0 . 1 . . . . . 8 A H2 . 53975 1 54 . 1 . 1 8 8 A H8 H 1 8.228211451 0.005056678166 . 1 . . . . . 8 A H8 . 53975 1 55 . 1 . 1 8 8 A C1' C 13 91.01350692 0 . 1 . . . . . 8 A C1' . 53975 1 56 . 1 . 1 8 8 A C2 C 13 154.6129239 0 . 1 . . . . . 8 A C2 . 53975 1 57 . 1 . 1 8 8 A C8 C 13 141.5962977 0 . 1 . . . . . 8 A C8 . 53975 1 58 . 1 . 1 8 8 A N9 N 15 168.370925 0 . 1 . . . . . 8 A N9 . 53975 1 59 . 1 . 1 9 9 A H1' H 1 6.018191106 0.006328572769 . 1 . . . . . 9 A H1' . 53975 1 60 . 1 . 1 9 9 A H2 H 1 8.245941868 0.002541750113 . 1 . . . . . 9 A H2 . 53975 1 61 . 1 . 1 9 9 A H8 H 1 8.267335044 0.008835798175 . 1 . . . . . 9 A H8 . 53975 1 62 . 1 . 1 9 9 A C1' C 13 91.0099895 0 . 1 . . . . . 9 A C1' . 53975 1 63 . 1 . 1 9 9 A C2 C 13 155.3396499 0 . 1 . . . . . 9 A C2 . 53975 1 64 . 1 . 1 9 9 A C8 C 13 140.7757991 0 . 1 . . . . . 9 A C8 . 53975 1 65 . 1 . 1 9 9 A N9 N 15 169.0632942 0.001275443047 . 1 . . . . . 9 A N9 . 53975 1 66 . 1 . 1 10 10 C H1' H 1 5.513176455 0.0004488782782 . 1 . . . . . 10 C H1' . 53975 1 67 . 1 . 1 10 10 C H5 H 1 5.747624635 0.0008944873867 . 1 . . . . . 10 C H5 . 53975 1 68 . 1 . 1 10 10 C H6 H 1 7.725715517 0.006827975135 . 1 . . . . . 10 C H6 . 53975 1 69 . 1 . 1 10 10 C H41 H 1 6.924811107 0.003752455261 . 1 . . . . . 10 C H41 . 53975 1 70 . 1 . 1 10 10 C H42 H 1 8.362959858 0.006546828423 . 1 . . . . . 10 C H42 . 53975 1 71 . 1 . 1 10 10 C C6 C 13 141.2937944 0.01983536571 . 1 . . . . . 10 C C6 . 53975 1 72 . 1 . 1 10 10 C N1 N 15 151.1129598 0.0004342559953 . 1 . . . . . 10 C N1 . 53975 1 73 . 1 . 1 10 10 C N3 N 15 198.5790133 0 . 1 . . . . . 10 C N3 . 53975 1 74 . 1 . 1 10 10 C N4 N 15 97.03644189 0.001535465406 . 1 . . . . . 10 C N4 . 53975 1 75 . 1 . 1 11 11 C H1' H 1 5.456613866 0.0006307479147 . 1 . . . . . 11 C H1' . 53975 1 76 . 1 . 1 11 11 C H5 H 1 5.493928802 0.001703258529 . 1 . . . . . 11 C H5 . 53975 1 77 . 1 . 1 11 11 C H6 H 1 7.670349616 0.001389766487 . 1 . . . . . 11 C H6 . 53975 1 78 . 1 . 1 11 11 C H41 H 1 6.832605963 0.002108844867 . 1 . . . . . 11 C H41 . 53975 1 79 . 1 . 1 11 11 C H42 H 1 8.377694044 0.004585036844 . 1 . . . . . 11 C H42 . 53975 1 80 . 1 . 1 11 11 C C1' C 13 93.93370526 0 . 1 . . . . . 11 C C1' . 53975 1 81 . 1 . 1 11 11 C C6 C 13 141.048273 0 . 1 . . . . . 11 C C6 . 53975 1 82 . 1 . 1 11 11 C N1 N 15 151.3331462 0.000417360831 . 1 . . . . . 11 C N1 . 53975 1 83 . 1 . 1 11 11 C N3 N 15 195.4781761 0 . 1 . . . . . 11 C N3 . 53975 1 84 . 1 . 1 11 11 C N4 N 15 98.72455498 0.001065950243 . 1 . . . . . 11 C N4 . 53975 1 85 . 1 . 1 12 12 U H1' H 1 5.566856023 0.001160259738 . 1 . . . . . 12 U H1' . 53975 1 86 . 1 . 1 12 12 U H2' H 1 3.767794425 0.001683395239 . 1 . . . . . 12 U H2' . 53975 1 87 . 1 . 1 12 12 U H5 H 1 5.793484837 0.001991817455 . 1 . . . . . 12 U H5 . 53975 1 88 . 1 . 1 12 12 U H6 H 1 7.749071554 0.001300168707 . 1 . . . . . 12 U H6 . 53975 1 89 . 1 . 1 12 12 U HO2' H 1 6.557391335 0.001317791008 . 1 . . . . . 12 U HO2' . 53975 1 90 . 1 . 1 12 12 U C1' C 13 94.51625525 0 . 1 . . . . . 12 U C1' . 53975 1 91 . 1 . 1 12 12 U C6 C 13 140.6292815 0 . 1 . . . . . 12 U C6 . 53975 1 92 . 1 . 1 12 12 U N1 N 15 146.7495316 0.01044046351 . 1 . . . . . 12 U N1 . 53975 1 93 . 1 . 1 13 13 U H1' H 1 6.093507528 0.003217515715 . 1 . . . . . 13 U H1' . 53975 1 94 . 1 . 1 13 13 U H5 H 1 5.850059248 0 . 1 . . . . . 13 U H5 . 53975 1 95 . 1 . 1 13 13 U H6 H 1 8.018812094 0.001507605588 . 1 . . . . . 13 U H6 . 53975 1 96 . 1 . 1 13 13 U C1' C 13 89.17116437 0 . 1 . . . . . 13 U C1' . 53975 1 97 . 1 . 1 13 13 U C6 C 13 144.7169187 0.01444756409 . 1 . . . . . 13 U C6 . 53975 1 98 . 1 . 1 13 13 U N1 N 15 143.8375538 0.0004247181903 . 1 . . . . . 13 U N1 . 53975 1 99 . 1 . 1 14 14 C H1' H 1 5.936025521 0.0009680475887 . 1 . . . . . 14 C H1' . 53975 1 100 . 1 . 1 14 14 C H5 H 1 6.123957829 0.001305512731 . 1 . . . . . 14 C H5 . 53975 1 101 . 1 . 1 14 14 C H6 H 1 7.669623187 0.00133433295 . 1 . . . . . 14 C H6 . 53975 1 102 . 1 . 1 14 14 C H41 H 1 6.289320799 0.002015801023 . 1 . . . . . 14 C H41 . 53975 1 103 . 1 . 1 14 14 C H42 H 1 7.118603623 0.003853421936 . 1 . . . . . 14 C H42 . 53975 1 104 . 1 . 1 14 14 C C1' C 13 89.01123132 0 . 1 . . . . . 14 C C1' . 53975 1 105 . 1 . 1 14 14 C C6 C 13 142.8270457 0 . 1 . . . . . 14 C C6 . 53975 1 106 . 1 . 1 14 14 C N1 N 15 150.5661555 0.002178407582 . 1 . . . . . 14 C N1 . 53975 1 107 . 1 . 1 14 14 C N4 N 15 93.69463264 0.000006468 . 1 . . . . . 14 C N4 . 53975 1 108 . 1 . 1 15 15 G H1 H 1 9.805425609 0.007326365405 . 1 . . . . . 15 G H1 . 53975 1 109 . 1 . 1 15 15 G H1' H 1 5.942736132 0.001076805889 . 1 . . . . . 15 G H1' . 53975 1 110 . 1 . 1 15 15 G H8 H 1 7.851229949 0.0009035314537 . 1 . . . . . 15 G H8 . 53975 1 111 . 1 . 1 15 15 G C1' C 13 94.55158293 0 . 1 . . . . . 15 G C1' . 53975 1 112 . 1 . 1 15 15 G C8 C 13 142.9279063 0.01295005307 . 1 . . . . . 15 G C8 . 53975 1 113 . 1 . 1 15 15 G N1 N 15 143.2732608 0.02525027032 . 1 . . . . . 15 G N1 . 53975 1 114 . 1 . 1 15 15 G N9 N 15 171.5933277 0.009359129823 . 1 . . . . . 15 G N9 . 53975 1 115 . 1 . 1 16 16 G H1 H 1 12.71537616 0.009803791979 . 1 . . . . . 16 G H1 . 53975 1 116 . 1 . 1 16 16 G H1' H 1 4.45306008 0.0001177284985 . 1 . . . . . 16 G H1' . 53975 1 117 . 1 . 1 16 16 G H8 H 1 8.235515146 0.002133074217 . 1 . . . . . 16 G H8 . 53975 1 118 . 1 . 1 16 16 G C1' C 13 92.89442875 0 . 1 . . . . . 16 G C1' . 53975 1 119 . 1 . 1 16 16 G C8 C 13 138.676987 0.008657470362 . 1 . . . . . 16 G C8 . 53975 1 120 . 1 . 1 16 16 G N1 N 15 147.0885515 0.02680159226 . 1 . . . . . 16 G N1 . 53975 1 121 . 1 . 1 16 16 G N9 N 15 170.2970147 0.002988279084 . 1 . . . . . 16 G N9 . 53975 1 122 . 1 . 1 17 17 G H1 H 1 12.41966111 0.008981420835 . 1 . . . . . 17 G H1 . 53975 1 123 . 1 . 1 17 17 G H1' H 1 5.743865147 0.00004414 . 1 . . . . . 17 G H1' . 53975 1 124 . 1 . 1 17 17 G H8 H 1 7.116255744 0.002418503294 . 1 . . . . . 17 G H8 . 53975 1 125 . 1 . 1 17 17 G C8 C 13 136.0579319 0 . 1 . . . . . 17 G C8 . 53975 1 126 . 1 . 1 17 17 G N1 N 15 147.7103794 0.02685294736 . 1 . . . . . 17 G N1 . 53975 1 127 . 1 . 1 17 17 G N9 N 15 169.52767 0.0002695914327 . 1 . . . . . 17 G N9 . 53975 1 128 . 1 . 1 18 18 A H1' H 1 5.8887767 0.001465233551 . 1 . . . . . 18 A H1' . 53975 1 129 . 1 . 1 18 18 A H2 H 1 8.093946791 0.02215596482 . 1 . . . . . 18 A H2 . 53975 1 130 . 1 . 1 18 18 A H8 H 1 7.754629124 0.00759550632 . 1 . . . . . 18 A H8 . 53975 1 131 . 1 . 1 18 18 A C1' C 13 92.56377275 0 . 1 . . . . . 18 A C1' . 53975 1 132 . 1 . 1 18 18 A C2 C 13 154.2554196 0 . 1 . . . . . 18 A C2 . 53975 1 133 . 1 . 1 18 18 A C8 C 13 139.2813194 0 . 1 . . . . . 18 A C8 . 53975 1 134 . 1 . 1 18 18 A N9 N 15 171.2603999 0.002978664291 . 1 . . . . . 18 A N9 . 53975 1 135 . 1 . 1 19 19 G H1' H 1 5.412286047 0.001213251796 . 1 . . . . . 19 G H1' . 53975 1 136 . 1 . 1 19 19 G H8 H 1 7.374873892 0.0007515920188 . 1 . . . . . 19 G H8 . 53975 1 137 . 1 . 1 20 20 G H1 H 1 10.8531089 0.003383712576 . 1 . . . . . 20 G H1 . 53975 1 138 . 1 . 1 20 20 G N1 N 15 143.213498 0.02185598582 . 1 . . . . . 20 G N1 . 53975 1 139 . 1 . 1 21 21 G H1 H 1 13.28188097 0.006169693764 . 1 . . . . . 21 G H1 . 53975 1 140 . 1 . 1 21 21 G H1' H 1 5.740311513 0.001421330257 . 1 . . . . . 21 G H1' . 53975 1 141 . 1 . 1 21 21 G H8 H 1 7.196936945 0.000864559412 . 1 . . . . . 21 G H8 . 53975 1 142 . 1 . 1 21 21 G C1' C 13 93.1219137 0 . 1 . . . . . 21 G C1' . 53975 1 143 . 1 . 1 21 21 G C8 C 13 136.0582213 0.0002893957673 . 1 . . . . . 21 G C8 . 53975 1 144 . 1 . 1 21 21 G N1 N 15 148.7598041 0.02106408759 . 1 . . . . . 21 G N1 . 53975 1 145 . 1 . 1 21 21 G N9 N 15 169.6464535 0.005909500135 . 1 . . . . . 21 G N9 . 53975 1 146 . 1 . 1 22 22 C H1' H 1 5.573511703 0.0002484981333 . 1 . . . . . 22 C H1' . 53975 1 147 . 1 . 1 22 22 C H5 H 1 5.234252833 0.0003810551838 . 1 . . . . . 22 C H5 . 53975 1 148 . 1 . 1 22 22 C H6 H 1 7.599715111 0.001653353317 . 1 . . . . . 22 C H6 . 53975 1 149 . 1 . 1 22 22 C H41 H 1 6.847026078 0.0005872496196 . 1 . . . . . 22 C H41 . 53975 1 150 . 1 . 1 22 22 C H42 H 1 8.513463946 0.004714194468 . 1 . . . . . 22 C H42 . 53975 1 151 . 1 . 1 22 22 C C1' C 13 93.75931682 0 . 1 . . . . . 22 C C1' . 53975 1 152 . 1 . 1 22 22 C C6 C 13 140.4846747 0.001910845412 . 1 . . . . . 22 C C6 . 53975 1 153 . 1 . 1 22 22 C N1 N 15 150.2732541 0.008870856627 . 1 . . . . . 22 C N1 . 53975 1 154 . 1 . 1 22 22 C N3 N 15 196.9737229 0 . 1 . . . . . 22 C N3 . 53975 1 155 . 1 . 1 22 22 C N4 N 15 98.65449125 0.0007945726878 . 1 . . . . . 22 C N4 . 53975 1 156 . 1 . 1 23 23 G H1 H 1 12.93795401 0.004441318368 . 1 . . . . . 23 G H1 . 53975 1 157 . 1 . 1 23 23 G H8 H 1 7.57962595 0 . 1 . . . . . 23 G H8 . 53975 1 158 . 1 . 1 23 23 G C8 C 13 136.0872355 0 . 1 . . . . . 23 G C8 . 53975 1 159 . 1 . 1 23 23 G N1 N 15 147.923811 0.0009273285041 . 1 . . . . . 23 G N1 . 53975 1 160 . 1 . 1 24 24 C H1' H 1 5.527325384 0.0001347620552 . 1 . . . . . 24 C H1' . 53975 1 161 . 1 . 1 24 24 C H5 H 1 5.238261613 0.0003023701684 . 1 . . . . . 24 C H5 . 53975 1 162 . 1 . 1 24 24 C H6 H 1 7.688301817 0.001823517856 . 1 . . . . . 24 C H6 . 53975 1 163 . 1 . 1 24 24 C H41 H 1 6.896949924 0.002179620706 . 1 . . . . . 24 C H41 . 53975 1 164 . 1 . 1 24 24 C H42 H 1 8.579593348 0.006812719703 . 1 . . . . . 24 C H42 . 53975 1 165 . 1 . 1 24 24 C C1' C 13 94.16280772 0 . 1 . . . . . 24 C C1' . 53975 1 166 . 1 . 1 24 24 C C6 C 13 141.0673898 0 . 1 . . . . . 24 C C6 . 53975 1 167 . 1 . 1 24 24 C N1 N 15 151.2869681 0.007179920245 . 1 . . . . . 24 C N1 . 53975 1 168 . 1 . 1 24 24 C N3 N 15 198.0005808 0 . 1 . . . . . 24 C N3 . 53975 1 169 . 1 . 1 24 24 C N4 N 15 99.19953853 0.002657626652 . 1 . . . . . 24 C N4 . 53975 1 170 . 1 . 1 25 25 C H1' H 1 5.76325194 0.002248386039 . 1 . . . . . 25 C H1' . 53975 1 171 . 1 . 1 25 25 C H5 H 1 5.531751134 0.0003543364889 . 1 . . . . . 25 C H5 . 53975 1 172 . 1 . 1 25 25 C H6 H 1 7.673749372 0.003707418525 . 1 . . . . . 25 C H6 . 53975 1 173 . 1 . 1 25 25 C H41 H 1 6.990637884 0.004264971316 . 1 . . . . . 25 C H41 . 53975 1 174 . 1 . 1 25 25 C H42 H 1 8.378161274 0.001897734926 . 1 . . . . . 25 C H42 . 53975 1 175 . 1 . 1 25 25 C C1' C 13 92.94626503 0 . 1 . . . . . 25 C C1' . 53975 1 176 . 1 . 1 25 25 C C6 C 13 141.6842083 0 . 1 . . . . . 25 C C6 . 53975 1 177 . 1 . 1 25 25 C N1 N 15 152.5263682 0.0003722067583 . 1 . . . . . 25 C N1 . 53975 1 178 . 1 . 1 25 25 C N4 N 15 97.53850899 0.0002409684206 . 1 . . . . . 25 C N4 . 53975 1 stop_ save_