################################### # 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 34801 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-13C HSQC' . . . 34801 1 2 '2D 1H-1H NOESY' . . . 34801 1 3 '2D 1H-1H TOCSY' . . . 34801 1 4 '2D 1H-15N HSQC' . . . 34801 1 5 '2D 1H-1H COSY' . . . 34801 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 ACE H1 H 1 2.098 0.000 . 1 . . . . A 0 ACE H1 . 34801 1 2 . 1 . 1 1 1 ACE H2 H 1 2.098 0.000 . 1 . . . . A 0 ACE H2 . 34801 1 3 . 1 . 1 1 1 ACE H3 H 1 2.098 0.000 . 1 . . . . A 0 ACE H3 . 34801 1 4 . 1 . 1 1 1 ACE CH3 C 13 24.995 0.000 . 1 . . . . A 0 ACE CH3 . 34801 1 5 . 1 . 1 2 2 ASP H H 1 7.935 0.006 . 1 . . . . A 1 ASP H . 34801 1 6 . 1 . 1 2 2 ASP HA H 1 4.539 0.002 . 1 . . . . A 1 ASP HA . 34801 1 7 . 1 . 1 2 2 ASP HB2 H 1 2.730 0.000 . 2 . . . . A 1 ASP HB2 . 34801 1 8 . 1 . 1 2 2 ASP HB3 H 1 2.771 0.003 . 2 . . . . A 1 ASP HB3 . 34801 1 9 . 1 . 1 2 2 ASP CA C 13 55.895 0.000 . 1 . . . . A 1 ASP CA . 34801 1 10 . 1 . 1 2 2 ASP CB C 13 41.944 0.000 . 1 . . . . A 1 ASP CB . 34801 1 11 . 1 . 1 2 2 ASP N N 15 126.491 0.000 . 1 . . . . A 1 ASP N . 34801 1 12 . 1 . 1 3 3 VAL H H 1 7.810 0.007 . 1 . . . . A 2 VAL H . 34801 1 13 . 1 . 1 3 3 VAL HA H 1 3.736 0.007 . 1 . . . . A 2 VAL HA . 34801 1 14 . 1 . 1 3 3 VAL HB H 1 1.993 0.004 . 1 . . . . A 2 VAL HB . 34801 1 15 . 1 . 1 3 3 VAL HG11 H 1 0.814 0.005 . 2 . . . . A 2 VAL HG11 . 34801 1 16 . 1 . 1 3 3 VAL HG12 H 1 0.814 0.005 . 2 . . . . A 2 VAL HG12 . 34801 1 17 . 1 . 1 3 3 VAL HG13 H 1 0.814 0.005 . 2 . . . . A 2 VAL HG13 . 34801 1 18 . 1 . 1 3 3 VAL HG21 H 1 0.902 0.004 . 2 . . . . A 2 VAL HG21 . 34801 1 19 . 1 . 1 3 3 VAL HG22 H 1 0.902 0.004 . 2 . . . . A 2 VAL HG22 . 34801 1 20 . 1 . 1 3 3 VAL HG23 H 1 0.902 0.004 . 2 . . . . A 2 VAL HG23 . 34801 1 21 . 1 . 1 3 3 VAL CA C 13 66.246 0.003 . 1 . . . . A 2 VAL CA . 34801 1 22 . 1 . 1 3 3 VAL CB C 13 32.539 0.020 . 1 . . . . A 2 VAL CB . 34801 1 23 . 1 . 1 3 3 VAL CG1 C 13 20.832 0.000 . 2 . . . . A 2 VAL CG1 . 34801 1 24 . 1 . 1 3 3 VAL CG2 C 13 21.287 0.000 . 2 . . . . A 2 VAL CG2 . 34801 1 25 . 1 . 1 3 3 VAL N N 15 118.591 0.000 . 1 . . . . A 2 VAL N . 34801 1 26 . 1 . 1 4 4 PHE H H 1 7.616 0.007 . 1 . . . . A 3 PHE H . 34801 1 27 . 1 . 1 4 4 PHE HA H 1 4.317 0.011 . 1 . . . . A 3 PHE HA . 34801 1 28 . 1 . 1 4 4 PHE HB2 H 1 3.180 0.006 . 2 . . . . A 3 PHE HB2 . 34801 1 29 . 1 . 1 4 4 PHE HB3 H 1 3.183 0.001 . 2 . . . . A 3 PHE HB3 . 34801 1 30 . 1 . 1 4 4 PHE HD1 H 1 7.232 0.007 . 1 . . . . A 3 PHE HD1 . 34801 1 31 . 1 . 1 4 4 PHE HD2 H 1 7.232 0.007 . 1 . . . . A 3 PHE HD2 . 34801 1 32 . 1 . 1 4 4 PHE HE1 H 1 7.300 0.009 . 1 . . . . A 3 PHE HE1 . 34801 1 33 . 1 . 1 4 4 PHE HE2 H 1 7.300 0.009 . 1 . . . . A 3 PHE HE2 . 34801 1 34 . 1 . 1 4 4 PHE HZ H 1 7.249 0.000 . 1 . . . . A 3 PHE HZ . 34801 1 35 . 1 . 1 4 4 PHE CA C 13 61.702 0.000 . 1 . . . . A 3 PHE CA . 34801 1 36 . 1 . 1 4 4 PHE CB C 13 39.309 0.000 . 1 . . . . A 3 PHE CB . 34801 1 37 . 1 . 1 4 4 PHE CG C 13 139.296 0.000 . 1 . . . . A 3 PHE CG . 34801 1 38 . 1 . 1 4 4 PHE CD1 C 13 132.147 0.000 . 1 . . . . A 3 PHE CD1 . 34801 1 39 . 1 . 1 4 4 PHE CD2 C 13 132.147 0.000 . 1 . . . . A 3 PHE CD2 . 34801 1 40 . 1 . 1 4 4 PHE CE1 C 13 132.011 0.000 . 1 . . . . A 3 PHE CE1 . 34801 1 41 . 1 . 1 4 4 PHE CE2 C 13 132.011 0.000 . 1 . . . . A 3 PHE CE2 . 34801 1 42 . 1 . 1 4 4 PHE CZ C 13 130.561 0.000 . 1 . . . . A 3 PHE CZ . 34801 1 43 . 1 . 1 4 4 PHE N N 15 120.894 0.000 . 1 . . . . A 3 PHE N . 34801 1 44 . 1 . 1 5 5 MET H H 1 8.072 0.006 . 1 . . . . A 4 MET H . 34801 1 45 . 1 . 1 5 5 MET HA H 1 4.224 0.002 . 1 . . . . A 4 MET HA . 34801 1 46 . 1 . 1 5 5 MET HB2 H 1 2.187 0.010 . 2 . . . . A 4 MET HB2 . 34801 1 47 . 1 . 1 5 5 MET HB3 H 1 2.120 0.005 . 2 . . . . A 4 MET HB3 . 34801 1 48 . 1 . 1 5 5 MET HG2 H 1 2.636 0.006 . 2 . . . . A 4 MET HG2 . 34801 1 49 . 1 . 1 5 5 MET HG3 H 1 2.732 0.006 . 2 . . . . A 4 MET HG3 . 34801 1 50 . 1 . 1 5 5 MET CA C 13 58.770 0.000 . 1 . . . . A 4 MET CA . 34801 1 51 . 1 . 1 5 5 MET CB C 13 32.687 0.066 . 1 . . . . A 4 MET CB . 34801 1 52 . 1 . 1 5 5 MET CG C 13 33.121 0.018 . 1 . . . . A 4 MET CG . 34801 1 53 . 1 . 1 5 5 MET N N 15 118.663 0.000 . 1 . . . . A 4 MET N . 34801 1 54 . 1 . 1 6 6 LYS H H 1 8.150 0.007 . 1 . . . . A 5 LYS H . 34801 1 55 . 1 . 1 6 6 LYS HA H 1 3.969 0.006 . 1 . . . . A 5 LYS HA . 34801 1 56 . 1 . 1 6 6 LYS HB2 H 1 1.851 0.000 . 2 . . . . A 5 LYS HB2 . 34801 1 57 . 1 . 1 6 6 LYS HB3 H 1 1.929 0.000 . 2 . . . . A 5 LYS HB3 . 34801 1 58 . 1 . 1 6 6 LYS HG2 H 1 1.572 0.000 . 2 . . . . A 5 LYS HG2 . 34801 1 59 . 1 . 1 6 6 LYS HG3 H 1 1.629 0.000 . 2 . . . . A 5 LYS HG3 . 34801 1 60 . 1 . 1 6 6 LYS HD2 H 1 1.390 0.002 . 1 . . . . A 5 LYS HD2 . 34801 1 61 . 1 . 1 6 6 LYS HD3 H 1 1.390 0.002 . 1 . . . . A 5 LYS HD3 . 34801 1 62 . 1 . 1 6 6 LYS HE2 H 1 2.927 0.001 . 1 . . . . A 5 LYS HE2 . 34801 1 63 . 1 . 1 6 6 LYS HE3 H 1 2.927 0.001 . 1 . . . . A 5 LYS HE3 . 34801 1 64 . 1 . 1 6 6 LYS CA C 13 59.361 0.000 . 1 . . . . A 5 LYS CA . 34801 1 65 . 1 . 1 6 6 LYS CB C 13 33.024 0.000 . 1 . . . . A 5 LYS CB . 34801 1 66 . 1 . 1 6 6 LYS CD C 13 26.278 0.000 . 1 . . . . A 5 LYS CD . 34801 1 67 . 1 . 1 6 6 LYS CE C 13 42.867 0.000 . 1 . . . . A 5 LYS CE . 34801 1 68 . 1 . 1 6 6 LYS N N 15 121.005 0.000 . 1 . . . . A 5 LYS N . 34801 1 69 . 1 . 1 7 7 LYS H H 1 8.024 0.006 . 1 . . . . A 6 LYS H . 34801 1 70 . 1 . 1 7 7 LYS HA H 1 4.175 0.001 . 1 . . . . A 6 LYS HA . 34801 1 71 . 1 . 1 7 7 LYS HB2 H 1 1.853 0.000 . 1 . . . . A 6 LYS HB2 . 34801 1 72 . 1 . 1 7 7 LYS HB3 H 1 1.853 0.000 . 1 . . . . A 6 LYS HB3 . 34801 1 73 . 1 . 1 7 7 LYS HG2 H 1 1.596 0.000 . 2 . . . . A 6 LYS HG2 . 34801 1 74 . 1 . 1 7 7 LYS HG3 H 1 1.682 0.000 . 2 . . . . A 6 LYS HG3 . 34801 1 75 . 1 . 1 7 7 LYS HD2 H 1 1.357 0.008 . 2 . . . . A 6 LYS HD2 . 34801 1 76 . 1 . 1 7 7 LYS HD3 H 1 1.183 0.000 . 2 . . . . A 6 LYS HD3 . 34801 1 77 . 1 . 1 7 7 LYS HE2 H 1 2.566 0.002 . 2 . . . . A 6 LYS HE2 . 34801 1 78 . 1 . 1 7 7 LYS HE3 H 1 3.685 0.011 . 2 . . . . A 6 LYS HE3 . 34801 1 79 . 1 . 1 7 7 LYS HZ1 H 1 7.372 0.003 . 1 . . . . A 6 LYS HZ1 . 34801 1 80 . 1 . 1 7 7 LYS HZ2 H 1 7.372 0.003 . 1 . . . . A 6 LYS HZ2 . 34801 1 81 . 1 . 1 7 7 LYS HZ3 H 1 7.372 0.003 . 1 . . . . A 6 LYS HZ3 . 34801 1 82 . 1 . 1 7 7 LYS CA C 13 59.024 0.000 . 1 . . . . A 6 LYS CA . 34801 1 83 . 1 . 1 7 7 LYS CE C 13 42.664 0.092 . 1 . . . . A 6 LYS CE . 34801 1 84 . 1 . 1 7 7 LYS N N 15 120.463 0.000 . 1 . . . . A 6 LYS N . 34801 1 85 . 1 . 1 7 7 LYS NZ N 15 120.153 0.000 . 1 . . . . A 6 LYS NZ . 34801 1 86 . 1 . 1 8 8 LEU H H 1 8.419 0.006 . 1 . . . . A 7 LEU H . 34801 1 87 . 1 . 1 8 8 LEU HA H 1 3.972 0.006 . 1 . . . . A 7 LEU HA . 34801 1 88 . 1 . 1 8 8 LEU HB2 H 1 1.613 0.003 . 2 . . . . A 7 LEU HB2 . 34801 1 89 . 1 . 1 8 8 LEU HB3 H 1 1.660 0.003 . 2 . . . . A 7 LEU HB3 . 34801 1 90 . 1 . 1 8 8 LEU HD11 H 1 0.869 0.001 . 2 . . . . A 7 LEU HD11 . 34801 1 91 . 1 . 1 8 8 LEU HD12 H 1 0.869 0.001 . 2 . . . . A 7 LEU HD12 . 34801 1 92 . 1 . 1 8 8 LEU HD13 H 1 0.869 0.001 . 2 . . . . A 7 LEU HD13 . 34801 1 93 . 1 . 1 8 8 LEU HD21 H 1 0.866 0.003 . 2 . . . . A 7 LEU HD21 . 34801 1 94 . 1 . 1 8 8 LEU HD22 H 1 0.866 0.003 . 2 . . . . A 7 LEU HD22 . 34801 1 95 . 1 . 1 8 8 LEU HD23 H 1 0.866 0.003 . 2 . . . . A 7 LEU HD23 . 34801 1 96 . 1 . 1 8 8 LEU CA C 13 60.595 0.000 . 1 . . . . A 7 LEU CA . 34801 1 97 . 1 . 1 8 8 LEU CB C 13 42.650 0.009 . 1 . . . . A 7 LEU CB . 34801 1 98 . 1 . 1 8 8 LEU CG C 13 27.705 0.000 . 1 . . . . A 7 LEU CG . 34801 1 99 . 1 . 1 8 8 LEU CD1 C 13 24.660 0.000 . 2 . . . . A 7 LEU CD1 . 34801 1 100 . 1 . 1 8 8 LEU CD2 C 13 24.657 0.003 . 2 . . . . A 7 LEU CD2 . 34801 1 101 . 1 . 1 8 8 LEU N N 15 121.319 0.000 . 1 . . . . A 7 LEU N . 34801 1 102 . 1 . 1 9 9 SER H H 1 7.910 0.007 . 1 . . . . A 8 SER H . 34801 1 103 . 1 . 1 9 9 SER HA H 1 4.092 0.006 . 1 . . . . A 8 SER HA . 34801 1 104 . 1 . 1 9 9 SER HB2 H 1 3.954 0.006 . 2 . . . . A 8 SER HB2 . 34801 1 105 . 1 . 1 9 9 SER HB3 H 1 4.006 0.007 . 2 . . . . A 8 SER HB3 . 34801 1 106 . 1 . 1 9 9 SER CA C 13 62.471 0.000 . 1 . . . . A 8 SER CA . 34801 1 107 . 1 . 1 9 9 SER CB C 13 63.784 0.000 . 1 . . . . A 8 SER CB . 34801 1 108 . 1 . 1 9 9 SER N N 15 112.151 0.000 . 1 . . . . A 8 SER N . 34801 1 109 . 1 . 1 10 10 LYS H H 1 7.836 0.006 . 1 . . . . A 9 LYS H . 34801 1 110 . 1 . 1 10 10 LYS HA H 1 4.172 0.009 . 1 . . . . A 9 LYS HA . 34801 1 111 . 1 . 1 10 10 LYS HB2 H 1 1.939 0.000 . 1 . . . . A 9 LYS HB2 . 34801 1 112 . 1 . 1 10 10 LYS HB3 H 1 1.939 0.000 . 1 . . . . A 9 LYS HB3 . 34801 1 113 . 1 . 1 10 10 LYS HG2 H 1 1.520 0.000 . 1 . . . . A 9 LYS HG2 . 34801 1 114 . 1 . 1 10 10 LYS HG3 H 1 1.520 0.000 . 1 . . . . A 9 LYS HG3 . 34801 1 115 . 1 . 1 10 10 LYS HD2 H 1 1.683 0.000 . 2 . . . . A 9 LYS HD2 . 34801 1 116 . 1 . 1 10 10 LYS HD3 H 1 1.719 0.000 . 2 . . . . A 9 LYS HD3 . 34801 1 117 . 1 . 1 10 10 LYS HE2 H 1 3.013 0.000 . 1 . . . . A 9 LYS HE2 . 34801 1 118 . 1 . 1 10 10 LYS HE3 H 1 3.013 0.000 . 1 . . . . A 9 LYS HE3 . 34801 1 119 . 1 . 1 10 10 LYS CA C 13 59.081 0.000 . 1 . . . . A 9 LYS CA . 34801 1 120 . 1 . 1 10 10 LYS CB C 13 33.423 0.000 . 1 . . . . A 9 LYS CB . 34801 1 121 . 1 . 1 10 10 LYS CG C 13 25.358 0.000 . 1 . . . . A 9 LYS CG . 34801 1 122 . 1 . 1 10 10 LYS CD C 13 29.729 0.000 . 1 . . . . A 9 LYS CD . 34801 1 123 . 1 . 1 10 10 LYS CE C 13 42.890 0.000 . 1 . . . . A 9 LYS CE . 34801 1 124 . 1 . 1 10 10 LYS N N 15 122.568 0.000 . 1 . . . . A 9 LYS N . 34801 1 125 . 1 . 1 11 11 ASP H H 1 8.614 0.008 . 1 . . . . A 10 ASP H . 34801 1 126 . 1 . 1 11 11 ASP HA H 1 4.628 0.001 . 1 . . . . A 10 ASP HA . 34801 1 127 . 1 . 1 11 11 ASP HB2 H 1 2.691 0.005 . 2 . . . . A 10 ASP HB2 . 34801 1 128 . 1 . 1 11 11 ASP HB3 H 1 2.847 0.010 . 2 . . . . A 10 ASP HB3 . 34801 1 129 . 1 . 1 11 11 ASP CA C 13 55.566 0.000 . 1 . . . . A 10 ASP CA . 34801 1 130 . 1 . 1 11 11 ASP CB C 13 39.102 0.034 . 1 . . . . A 10 ASP CB . 34801 1 131 . 1 . 1 11 11 ASP N N 15 118.250 0.000 . 1 . . . . A 10 ASP N . 34801 1 132 . 1 . 1 12 12 LYS H H 1 8.027 0.005 . 1 . . . . A 11 LYS H . 34801 1 133 . 1 . 1 12 12 LYS HA H 1 4.277 0.002 . 1 . . . . A 11 LYS HA . 34801 1 134 . 1 . 1 12 12 LYS HB2 H 1 1.928 0.000 . 1 . . . . A 11 LYS HB2 . 34801 1 135 . 1 . 1 12 12 LYS HB3 H 1 1.928 0.000 . 1 . . . . A 11 LYS HB3 . 34801 1 136 . 1 . 1 12 12 LYS HG2 H 1 1.515 0.000 . 1 . . . . A 11 LYS HG2 . 34801 1 137 . 1 . 1 12 12 LYS HG3 H 1 1.515 0.000 . 1 . . . . A 11 LYS HG3 . 34801 1 138 . 1 . 1 12 12 LYS HD2 H 1 1.700 0.002 . 2 . . . . A 11 LYS HD2 . 34801 1 139 . 1 . 1 12 12 LYS HD3 H 1 1.698 0.000 . 2 . . . . A 11 LYS HD3 . 34801 1 140 . 1 . 1 12 12 LYS HE2 H 1 3.004 0.001 . 1 . . . . A 11 LYS HE2 . 34801 1 141 . 1 . 1 12 12 LYS HE3 H 1 3.004 0.001 . 1 . . . . A 11 LYS HE3 . 34801 1 142 . 1 . 1 12 12 LYS C C 13 180.255 0.000 . 1 . . . . A 11 LYS C . 34801 1 143 . 1 . 1 12 12 LYS CA C 13 57.444 0.000 . 1 . . . . A 11 LYS CA . 34801 1 144 . 1 . 1 12 12 LYS CB C 13 33.423 0.000 . 1 . . . . A 11 LYS CB . 34801 1 145 . 1 . 1 12 12 LYS CG C 13 25.358 0.000 . 1 . . . . A 11 LYS CG . 34801 1 146 . 1 . 1 12 12 LYS CD C 13 29.729 0.000 . 1 . . . . A 11 LYS CD . 34801 1 147 . 1 . 1 12 12 LYS CE C 13 42.903 0.000 . 1 . . . . A 11 LYS CE . 34801 1 148 . 1 . 1 12 12 LYS N N 15 121.678 0.000 . 1 . . . . A 11 LYS N . 34801 1 149 . 1 . 1 13 13 NH2 N N 15 106.020 0.000 . 1 . . . . A 12 NH2 N . 34801 1 150 . 1 . 1 13 13 NH2 HN1 H 1 6.957 0.000 . 2 . . . . A 12 NH2 HN1 . 34801 1 151 . 1 . 1 13 13 NH2 HN2 H 1 7.132 0.000 . 2 . . . . A 12 NH2 HN2 . 34801 1 stop_ save_