################################### # 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 50968 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name KR-12 _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 2 '2D 1H-1H TOCSY' . . . 50968 1 3 '2D DQF-COSY' . . . 50968 1 4 '2D 1H-1H NOESY' . . . 50968 1 5 '2D 1H-13C HSQC' . . . 50968 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 . . 50968 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 LYS HA H 1 3.9461 0.0000 . 1 . . . . . 1 LYS HA . 50968 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.8615 0.0000 . 2 . . . . . 1 LYS HB2 . 50968 1 3 . 1 . 1 1 1 LYS HG2 H 1 1.4164 0.0000 . 2 . . . . . 1 LYS HG2 . 50968 1 4 . 1 . 1 1 1 LYS HD2 H 1 1.6956 0.0000 . 2 . . . . . 1 LYS HD2 . 50968 1 5 . 1 . 1 1 1 LYS HE2 H 1 2.9929 0.0000 . 2 . . . . . 1 LYS HE2 . 50968 1 6 . 1 . 1 1 1 LYS CA C 13 55.7829 0.0000 . 1 . . . . . 1 LYS CA . 50968 1 7 . 1 . 1 1 1 LYS CB C 13 33.6428 0.0000 . 1 . . . . . 1 LYS CB . 50968 1 8 . 1 . 1 1 1 LYS CG C 13 24.0939 0.0000 . 1 . . . . . 1 LYS CG . 50968 1 9 . 1 . 1 1 1 LYS CD C 13 29.3529 0.0000 . 1 . . . . . 1 LYS CD . 50968 1 10 . 1 . 1 1 1 LYS CE C 13 42.0240 0.0000 . 1 . . . . . 1 LYS CE . 50968 1 11 . 1 . 1 2 2 ARG HA H 1 4.3834 0.0000 . 1 . . . . . 2 ARG HA . 50968 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.7618 0.0000 . 2 . . . . . 2 ARG HB2 . 50968 1 13 . 1 . 1 2 2 ARG HG2 H 1 1.6367 0.0000 . 2 . . . . . 2 ARG HG2 . 50968 1 14 . 1 . 1 2 2 ARG HG3 H 1 1.5551 0.0000 . 2 . . . . . 2 ARG HG3 . 50968 1 15 . 1 . 1 2 2 ARG HD2 H 1 3.1925 0.0000 . 2 . . . . . 2 ARG HD2 . 50968 1 16 . 1 . 1 2 2 ARG CA C 13 56.0932 0.0000 . 1 . . . . . 2 ARG CA . 50968 1 17 . 1 . 1 2 2 ARG CB C 13 30.8613 0.0000 . 1 . . . . . 2 ARG CB . 50968 1 18 . 1 . 1 2 2 ARG CG C 13 27.2942 0.0000 . 1 . . . . . 2 ARG CG . 50968 1 19 . 1 . 1 2 2 ARG CD C 13 43.4085 0.0000 . 1 . . . . . 2 ARG CD . 50968 1 20 . 1 . 1 3 3 ILE H H 1 8.4896 0.0000 . 1 . . . . . 3 ILE H . 50968 1 21 . 1 . 1 3 3 ILE HA H 1 4.1837 0.0000 . 1 . . . . . 3 ILE HA . 50968 1 22 . 1 . 1 3 3 ILE HB H 1 1.8258 0.0000 . 1 . . . . . 3 ILE HB . 50968 1 23 . 1 . 1 3 3 ILE HG12 H 1 1.4878 0.0000 . 2 . . . . . 3 ILE HG12 . 50968 1 24 . 1 . 1 3 3 ILE HG13 H 1 1.1897 0.0000 . 2 . . . . . 3 ILE HG13 . 50968 1 25 . 1 . 1 3 3 ILE HG21 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1 26 . 1 . 1 3 3 ILE HG22 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1 27 . 1 . 1 3 3 ILE HG23 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1 28 . 1 . 1 3 3 ILE HD11 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1 29 . 1 . 1 3 3 ILE HD12 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1 30 . 1 . 1 3 3 ILE HD13 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1 31 . 1 . 1 3 3 ILE CA C 13 60.8306 0.0000 . 1 . . . . . 3 ILE CA . 50968 1 32 . 1 . 1 3 3 ILE CB C 13 38.7295 0.0000 . 1 . . . . . 3 ILE CB . 50968 1 33 . 1 . 1 3 3 ILE CG1 C 13 27.1985 0.0000 . 1 . . . . . 3 ILE CG1 . 50968 1 34 . 1 . 1 3 3 ILE CG2 C 13 17.4158 0.0000 . 1 . . . . . 3 ILE CG2 . 50968 1 35 . 1 . 1 3 3 ILE CD1 C 13 12.7233 0.0000 . 1 . . . . . 3 ILE CD1 . 50968 1 36 . 1 . 1 4 4 VAL H H 1 8.3664 0.0000 . 1 . . . . . 4 VAL H . 50968 1 37 . 1 . 1 4 4 VAL HA H 1 4.0890 0.0000 . 1 . . . . . 4 VAL HA . 50968 1 38 . 1 . 1 4 4 VAL HB H 1 2.0068 0.0000 . 1 . . . . . 4 VAL HB . 50968 1 39 . 1 . 1 4 4 VAL HG11 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1 40 . 1 . 1 4 4 VAL HG12 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1 41 . 1 . 1 4 4 VAL HG13 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1 42 . 1 . 1 4 4 VAL HG21 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1 43 . 1 . 1 4 4 VAL HG22 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1 44 . 1 . 1 4 4 VAL HG23 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1 45 . 1 . 1 4 4 VAL CA C 13 62.2844 0.0000 . 1 . . . . . 4 VAL CA . 50968 1 46 . 1 . 1 4 4 VAL CB C 13 32.9225 0.0000 . 1 . . . . . 4 VAL CB . 50968 1 47 . 1 . 1 4 4 VAL CG1 C 13 20.7114 0.0000 . 2 . . . . . 4 VAL CG1 . 50968 1 48 . 1 . 1 4 4 VAL CG2 C 13 21.0169 0.0000 . 2 . . . . . 4 VAL CG2 . 50968 1 49 . 1 . 1 5 5 GLN H H 1 8.5121 0.0000 . 1 . . . . . 5 GLN H . 50968 1 50 . 1 . 1 5 5 GLN HA H 1 4.3411 0.0000 . 1 . . . . . 5 GLN HA . 50968 1 51 . 1 . 1 5 5 GLN HB2 H 1 2.0468 0.0000 . 2 . . . . . 5 GLN HB2 . 50968 1 52 . 1 . 1 5 5 GLN HB3 H 1 1.9515 0.0000 . 2 . . . . . 5 GLN HB3 . 50968 1 53 . 1 . 1 5 5 GLN HG2 H 1 2.3367 0.0000 . 2 . . . . . 5 GLN HG2 . 50968 1 54 . 1 . 1 5 5 GLN HE21 H 1 7.5366 0.0000 . 2 . . . . . 5 GLN HE21 . 50968 1 55 . 1 . 1 5 5 GLN HE22 H 1 6.8922 0.0000 . 2 . . . . . 5 GLN HE22 . 50968 1 56 . 1 . 1 5 5 GLN CA C 13 55.8646 0.0000 . 1 . . . . . 5 GLN CA . 50968 1 57 . 1 . 1 5 5 GLN CB C 13 29.8302 0.0000 . 1 . . . . . 5 GLN CB . 50968 1 58 . 1 . 1 5 5 GLN CG C 13 33.7470 0.0000 . 1 . . . . . 5 GLN CG . 50968 1 59 . 1 . 1 6 6 ARG H H 1 8.5153 0.0000 . 1 . . . . . 6 ARG H . 50968 1 60 . 1 . 1 6 6 ARG HA H 1 4.3393 0.0000 . 1 . . . . . 6 ARG HA . 50968 1 61 . 1 . 1 6 6 ARG HB2 H 1 1.8086 0.0000 . 2 . . . . . 6 ARG HB2 . 50968 1 62 . 1 . 1 6 6 ARG HB3 H 1 1.7364 0.0000 . 2 . . . . . 6 ARG HB3 . 50968 1 63 . 1 . 1 6 6 ARG HG2 H 1 1.6034 0.0000 . 2 . . . . . 6 ARG HG2 . 50968 1 64 . 1 . 1 6 6 ARG HD2 H 1 3.1758 0.0000 . 2 . . . . . 6 ARG HD2 . 50968 1 65 . 1 . 1 6 6 ARG CA C 13 55.8972 0.0000 . 1 . . . . . 6 ARG CA . 50968 1 66 . 1 . 1 6 6 ARG CB C 13 30.8409 0.0000 . 1 . . . . . 6 ARG CB . 50968 1 67 . 1 . 1 6 6 ARG CG C 13 27.3553 0.0000 . 1 . . . . . 6 ARG CG . 50968 1 68 . 1 . 1 6 6 ARG CD C 13 43.2326 0.0000 . 1 . . . . . 6 ARG CD . 50968 1 69 . 1 . 1 7 7 ILE H H 1 8.2451 0.0000 . 1 . . . . . 7 ILE H . 50968 1 70 . 1 . 1 7 7 ILE HA H 1 4.1242 0.0000 . 1 . . . . . 7 ILE HA . 50968 1 71 . 1 . 1 7 7 ILE HB H 1 1.8512 0.0000 . 1 . . . . . 7 ILE HB . 50968 1 72 . 1 . 1 7 7 ILE HG12 H 1 1.4626 0.0000 . 2 . . . . . 7 ILE HG12 . 50968 1 73 . 1 . 1 7 7 ILE HG13 H 1 1.1980 0.0000 . 2 . . . . . 7 ILE HG13 . 50968 1 74 . 1 . 1 7 7 ILE HG21 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1 75 . 1 . 1 7 7 ILE HG22 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1 76 . 1 . 1 7 7 ILE HG23 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1 77 . 1 . 1 7 7 ILE HD11 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1 78 . 1 . 1 7 7 ILE HD12 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1 79 . 1 . 1 7 7 ILE HD13 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1 80 . 1 . 1 7 7 ILE CA C 13 61.4513 0.0000 . 1 . . . . . 7 ILE CA . 50968 1 81 . 1 . 1 7 7 ILE CB C 13 38.7703 0.0000 . 1 . . . . . 7 ILE CB . 50968 1 82 . 1 . 1 7 7 ILE CG1 C 13 27.3757 0.0000 . 1 . . . . . 7 ILE CG1 . 50968 1 83 . 1 . 1 7 7 ILE CG2 C 13 17.5174 0.0000 . 1 . . . . . 7 ILE CG2 . 50968 1 84 . 1 . 1 7 7 ILE CD1 C 13 12.7843 0.0000 . 1 . . . . . 7 ILE CD1 . 50968 1 85 . 1 . 1 8 8 LYS H H 1 8.3562 0.0000 . 1 . . . . . 8 LYS H . 50968 1 86 . 1 . 1 8 8 LYS HA H 1 4.2089 0.0000 . 1 . . . . . 8 LYS HA . 50968 1 87 . 1 . 1 8 8 LYS HB2 H 1 1.7157 0.0000 . 2 . . . . . 8 LYS HB2 . 50968 1 88 . 1 . 1 8 8 LYS HG2 H 1 1.3651 0.0000 . 2 . . . . . 8 LYS HG2 . 50968 1 89 . 1 . 1 8 8 LYS HD2 H 1 1.6604 0.0000 . 2 . . . . . 8 LYS HD2 . 50968 1 90 . 1 . 1 8 8 LYS HE2 H 1 2.9693 0.0000 . 2 . . . . . 8 LYS HE2 . 50968 1 91 . 1 . 1 8 8 LYS CA C 13 56.7303 0.0000 . 1 . . . . . 8 LYS CA . 50968 1 92 . 1 . 1 8 8 LYS CB C 13 32.9405 0.0000 . 1 . . . . . 8 LYS CB . 50968 1 93 . 1 . 1 8 8 LYS CG C 13 24.7054 0.0000 . 1 . . . . . 8 LYS CG . 50968 1 94 . 1 . 1 8 8 LYS CD C 13 29.2306 0.0000 . 1 . . . . . 8 LYS CD . 50968 1 95 . 1 . 1 8 8 LYS CE C 13 42.2088 0.0000 . 1 . . . . . 8 LYS CE . 50968 1 96 . 1 . 1 9 9 ASP H H 1 8.1698 0.0000 . 1 . . . . . 9 ASP H . 50968 1 97 . 1 . 1 9 9 ASP HA H 1 4.5272 0.0000 . 1 . . . . . 9 ASP HA . 50968 1 98 . 1 . 1 9 9 ASP HB2 H 1 2.6327 0.0000 . 2 . . . . . 9 ASP HB2 . 50968 1 99 . 1 . 1 9 9 ASP HB3 H 1 2.5416 0.0000 . 2 . . . . . 9 ASP HB3 . 50968 1 100 . 1 . 1 9 9 ASP CA C 13 54.4517 0.0000 . 1 . . . . . 9 ASP CA . 50968 1 101 . 1 . 1 9 9 ASP CB C 13 41.2615 0.0000 . 1 . . . . . 9 ASP CB . 50968 1 102 . 1 . 1 10 10 PHE H H 1 8.1370 0.0000 . 1 . . . . . 10 PHE H . 50968 1 103 . 1 . 1 10 10 PHE HA H 1 4.5379 0.0000 . 1 . . . . . 10 PHE HA . 50968 1 104 . 1 . 1 10 10 PHE HB2 H 1 3.1328 0.0000 . 2 . . . . . 10 PHE HB2 . 50968 1 105 . 1 . 1 10 10 PHE HB3 H 1 3.0613 0.0000 . 2 . . . . . 10 PHE HB3 . 50968 1 106 . 1 . 1 10 10 PHE HD1 H 1 7.2542 0.0000 . 3 . . . . . 10 PHE HD1 . 50968 1 107 . 1 . 1 10 10 PHE HE1 H 1 7.3605 0.0000 . 3 . . . . . 10 PHE HE1 . 50968 1 108 . 1 . 1 10 10 PHE HZ H 1 7.3108 0.0000 . 1 . . . . . 10 PHE HZ . 50968 1 109 . 1 . 1 10 10 PHE CA C 13 58.2278 0.0000 . 1 . . . . . 10 PHE CA . 50968 1 110 . 1 . 1 10 10 PHE CB C 13 39.4413 0.0000 . 1 . . . . . 10 PHE CB . 50968 1 111 . 1 . 1 10 10 PHE CD1 C 13 131.8917 0.0000 . 3 . . . . . 10 PHE CD1 . 50968 1 112 . 1 . 1 10 10 PHE CE1 C 13 131.5651 0.0000 . 3 . . . . . 10 PHE CE1 . 50968 1 113 . 1 . 1 10 10 PHE CZ C 13 130.0311 0.0000 . 1 . . . . . 10 PHE CZ . 50968 1 114 . 1 . 1 11 11 LEU H H 1 8.1408 0.0000 . 1 . . . . . 11 LEU H . 50968 1 115 . 1 . 1 11 11 LEU HA H 1 4.2766 0.0000 . 1 . . . . . 11 LEU HA . 50968 1 116 . 1 . 1 11 11 LEU HB2 H 1 1.6299 0.0000 . 2 . . . . . 11 LEU HB2 . 50968 1 117 . 1 . 1 11 11 LEU HB3 H 1 1.5457 0.0000 . 2 . . . . . 11 LEU HB3 . 50968 1 118 . 1 . 1 11 11 LEU HG H 1 1.5144 0.0000 . 1 . . . . . 11 LEU HG . 50968 1 119 . 1 . 1 11 11 LEU HD11 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1 120 . 1 . 1 11 11 LEU HD12 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1 121 . 1 . 1 11 11 LEU HD13 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1 122 . 1 . 1 11 11 LEU HD21 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1 123 . 1 . 1 11 11 LEU HD22 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1 124 . 1 . 1 11 11 LEU HD23 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1 125 . 1 . 1 11 11 LEU CA C 13 55.5215 0.0000 . 1 . . . . . 11 LEU CA . 50968 1 126 . 1 . 1 11 11 LEU CB C 13 42.2433 0.0000 . 1 . . . . . 11 LEU CB . 50968 1 127 . 1 . 1 11 11 LEU CG C 13 27.1107 0.0000 . 1 . . . . . 11 LEU CG . 50968 1 128 . 1 . 1 11 11 LEU CD1 C 13 24.8912 0.0000 . 2 . . . . . 11 LEU CD1 . 50968 1 129 . 1 . 1 11 11 LEU CD2 C 13 23.5911 0.0000 . 2 . . . . . 11 LEU CD2 . 50968 1 130 . 1 . 1 12 12 ARG H H 1 8.1166 0.0000 . 1 . . . . . 12 ARG H . 50968 1 131 . 1 . 1 12 12 ARG HA H 1 4.2494 0.0000 . 1 . . . . . 12 ARG HA . 50968 1 132 . 1 . 1 12 12 ARG HB2 H 1 1.8657 0.0000 . 2 . . . . . 12 ARG HB2 . 50968 1 133 . 1 . 1 12 12 ARG HB3 H 1 1.7519 0.0000 . 2 . . . . . 12 ARG HB3 . 50968 1 134 . 1 . 1 12 12 ARG HG2 H 1 1.6294 0.0000 . 2 . . . . . 12 ARG HG2 . 50968 1 135 . 1 . 1 12 12 ARG HD2 H 1 3.2020 0.0000 . 2 . . . . . 12 ARG HD2 . 50968 1 136 . 1 . 1 12 12 ARG HE H 1 7.2298 0.0000 . 1 . . . . . 12 ARG HE . 50968 1 137 . 1 . 1 12 12 ARG CA C 13 55.9462 0.0000 . 1 . . . . . 12 ARG CA . 50968 1 138 . 1 . 1 12 12 ARG CB C 13 30.7060 0.0000 . 1 . . . . . 12 ARG CB . 50968 1 139 . 1 . 1 12 12 ARG CG C 13 27.3146 0.0000 . 1 . . . . . 12 ARG CG . 50968 1 140 . 1 . 1 12 12 ARG CD C 13 43.3794 0.0000 . 1 . . . . . 12 ARG CD . 50968 1 141 . 1 . 1 13 13 NH2 HN1 H 1 7.4630 0.0000 . 2 . . . . . 13 NH2 HN1 . 50968 1 142 . 1 . 1 13 13 NH2 HN2 H 1 7.1160 0.0000 . 2 . . . . . 13 NH2 HN2 . 50968 1 stop_ save_