################################### # 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 30184 _Assigned_chem_shift_list.ID 1 _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 0.01 _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' . . . 30184 1 2 '2D DQF-COSY' . . . 30184 1 3 '2D 1H-1H TOCSY' . . . 30184 1 4 '2D 1H-1H NOESY' . . . 30184 1 5 '2D 31P-1H HSQC' . . . 30184 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 DT H1' H 1 5.62 0.01 . 1 . . . . A 1 DT H1' . 30184 1 2 . 1 1 1 1 DT H2' H 1 2.41 0.01 . 1 . . . . A 1 DT H2' . 30184 1 3 . 1 1 1 1 DT H2'' H 1 2.53 0.01 . 1 . . . . A 1 DT H2'' . 30184 1 4 . 1 1 1 1 DT H3 H 1 10.49 0.01 . 1 . . . . A 1 DT H3 . 30184 1 5 . 1 1 1 1 DT H3' H 1 4.52 0.01 . 1 . . . . A 1 DT H3' . 30184 1 6 . 1 1 1 1 DT H4' H 1 4.05 0.01 . 1 . . . . A 1 DT H4' . 30184 1 7 . 1 1 1 1 DT H6 H 1 7.59 0.01 . 1 . . . . A 1 DT H6 . 30184 1 8 . 1 1 1 1 DT H71 H 1 1.30 0.01 . 1 . . . . A 1 DT H71 . 30184 1 9 . 1 1 1 1 DT H72 H 1 1.30 0.01 . 1 . . . . A 1 DT H72 . 30184 1 10 . 1 1 1 1 DT H73 H 1 1.30 0.01 . 1 . . . . A 1 DT H73 . 30184 1 11 . 1 1 2 2 A2M H1' H 1 6.26 0.01 . 1 . . . . A 2 A2M H1' . 30184 1 12 . 1 1 2 2 A2M H2 H 1 7.80 0.01 . 1 . . . . A 2 A2M H2 . 30184 1 13 . 1 1 2 2 A2M H2' H 1 4.35 0.01 . 1 . . . . A 2 A2M H2' . 30184 1 14 . 1 1 2 2 A2M H3' H 1 4.58 0.01 . 1 . . . . A 2 A2M H3' . 30184 1 15 . 1 1 2 2 A2M H4' H 1 4.44 0.01 . 1 . . . . A 2 A2M H4' . 30184 1 16 . 1 1 2 2 A2M H8 H 1 8.39 0.01 . 1 . . . . A 2 A2M H8 . 30184 1 17 . 1 1 2 2 A2M H61 H 1 8.85 0.01 . 1 . . . . A 2 A2M H61 . 30184 1 18 . 1 1 2 2 A2M H62 H 1 7.43 0.01 . 1 . . . . A 2 A2M H62 . 30184 1 19 . 1 1 2 2 A2M HM'1 H 1 3.79 0.01 . 1 . . . . A 2 A2M HM'1 . 30184 1 20 . 1 1 2 2 A2M HM'2 H 1 3.79 0.01 . 1 . . . . A 2 A2M HM'2 . 30184 1 21 . 1 1 2 2 A2M HM'3 H 1 3.79 0.01 . 1 . . . . A 2 A2M HM'3 . 30184 1 22 . 1 1 3 3 A2M H1' H 1 5.75 0.01 . 1 . . . . A 3 A2M H1' . 30184 1 23 . 1 1 3 3 A2M H2 H 1 8.33 0.01 . 1 . . . . A 3 A2M H2 . 30184 1 24 . 1 1 3 3 A2M H2' H 1 4.26 0.01 . 1 . . . . A 3 A2M H2' . 30184 1 25 . 1 1 3 3 A2M H3' H 1 4.09 0.01 . 1 . . . . A 3 A2M H3' . 30184 1 26 . 1 1 3 3 A2M H4' H 1 4.50 0.01 . 1 . . . . A 3 A2M H4' . 30184 1 27 . 1 1 3 3 A2M H8 H 1 7.71 0.01 . 1 . . . . A 3 A2M H8 . 30184 1 28 . 1 1 3 3 A2M H61 H 1 9.49 0.01 . 1 . . . . A 3 A2M H61 . 30184 1 29 . 1 1 3 3 A2M H62 H 1 8.09 0.01 . 1 . . . . A 3 A2M H62 . 30184 1 30 . 1 1 3 3 A2M HM'1 H 1 3.80 0.01 . 1 . . . . A 3 A2M HM'1 . 30184 1 31 . 1 1 3 3 A2M HM'2 H 1 3.80 0.01 . 1 . . . . A 3 A2M HM'2 . 30184 1 32 . 1 1 3 3 A2M HM'3 H 1 3.80 0.01 . 1 . . . . A 3 A2M HM'3 . 30184 1 33 . 1 1 4 4 A2M H1' H 1 6.06 0.01 . 1 . . . . A 4 A2M H1' . 30184 1 34 . 1 1 4 4 A2M H2 H 1 8.32 0.01 . 1 . . . . A 4 A2M H2 . 30184 1 35 . 1 1 4 4 A2M H2' H 1 4.16 0.01 . 1 . . . . A 4 A2M H2' . 30184 1 36 . 1 1 4 4 A2M H3' H 1 4.09 0.01 . 1 . . . . A 4 A2M H3' . 30184 1 37 . 1 1 4 4 A2M H4' H 1 4.48 0.01 . 1 . . . . A 4 A2M H4' . 30184 1 38 . 1 1 4 4 A2M H8 H 1 7.41 0.01 . 1 . . . . A 4 A2M H8 . 30184 1 39 . 1 1 4 4 A2M H61 H 1 9.02 0.01 . 1 . . . . A 4 A2M H61 . 30184 1 40 . 1 1 4 4 A2M H62 H 1 7.68 0.01 . 1 . . . . A 4 A2M H62 . 30184 1 41 . 1 1 4 4 A2M HM'1 H 1 3.82 0.01 . 1 . . . . A 4 A2M HM'1 . 30184 1 42 . 1 1 4 4 A2M HM'2 H 1 3.82 0.01 . 1 . . . . A 4 A2M HM'2 . 30184 1 43 . 1 1 4 4 A2M HM'3 H 1 3.82 0.01 . 1 . . . . A 4 A2M HM'3 . 30184 1 44 . 1 1 5 5 A2M H1' H 1 6.11 0.01 . 1 . . . . A 5 A2M H1' . 30184 1 45 . 1 1 5 5 A2M H2 H 1 8.33 0.01 . 1 . . . . A 5 A2M H2 . 30184 1 46 . 1 1 5 5 A2M H2' H 1 4.22 0.01 . 1 . . . . A 5 A2M H2' . 30184 1 47 . 1 1 5 5 A2M H3' H 1 4.05 0.01 . 1 . . . . A 5 A2M H3' . 30184 1 48 . 1 1 5 5 A2M H4' H 1 4.47 0.01 . 1 . . . . A 5 A2M H4' . 30184 1 49 . 1 1 5 5 A2M H8 H 1 7.34 0.01 . 1 . . . . A 5 A2M H8 . 30184 1 50 . 1 1 5 5 A2M H61 H 1 9.15 0.01 . 1 . . . . A 5 A2M H61 . 30184 1 51 . 1 1 5 5 A2M H62 H 1 8.07 0.01 . 1 . . . . A 5 A2M H62 . 30184 1 52 . 1 1 5 5 A2M HM'1 H 1 3.83 0.01 . 1 . . . . A 5 A2M HM'1 . 30184 1 53 . 1 1 5 5 A2M HM'2 H 1 3.83 0.01 . 1 . . . . A 5 A2M HM'2 . 30184 1 54 . 1 1 5 5 A2M HM'3 H 1 3.83 0.01 . 1 . . . . A 5 A2M HM'3 . 30184 1 55 . 1 1 6 6 DA H1' H 1 6.22 0.01 . 1 . . . . A 6 DA H1' . 30184 1 56 . 1 1 6 6 DA H2 H 1 8.43 0.01 . 1 . . . . A 6 DA H2 . 30184 1 57 . 1 1 6 6 DA H2' H 1 2.75 0.01 . 1 . . . . A 6 DA H2' . 30184 1 58 . 1 1 6 6 DA H2'' H 1 2.80 0.01 . 1 . . . . A 6 DA H2'' . 30184 1 59 . 1 1 6 6 DA H3' H 1 4.09 0.01 . 1 . . . . A 6 DA H3' . 30184 1 60 . 1 1 6 6 DA H4' H 1 4.28 0.01 . 1 . . . . A 6 DA H4' . 30184 1 61 . 1 1 6 6 DA H8 H 1 7.27 0.01 . 1 . . . . A 6 DA H8 . 30184 1 62 . 1 1 6 6 DA H61 H 1 9.30 0.01 . 1 . . . . A 6 DA H61 . 30184 1 63 . 1 1 6 6 DA H62 H 1 8.32 0.01 . 1 . . . . A 6 DA H62 . 30184 1 64 . 1 1 7 7 A2M H1' H 1 6.20 0.01 . 1 . . . . A 7 A2M H1' . 30184 1 65 . 1 1 7 7 A2M H2 H 1 8.28 0.01 . 1 . . . . A 7 A2M H2 . 30184 1 66 . 1 1 7 7 A2M H2' H 1 4.29 0.01 . 1 . . . . A 7 A2M H2' . 30184 1 67 . 1 1 7 7 A2M H3' H 1 4.23 0.01 . 1 . . . . A 7 A2M H3' . 30184 1 68 . 1 1 7 7 A2M H4' H 1 4.48 0.01 . 1 . . . . A 7 A2M H4' . 30184 1 69 . 1 1 7 7 A2M H8 H 1 7.30 0.01 . 1 . . . . A 7 A2M H8 . 30184 1 70 . 1 1 7 7 A2M H61 H 1 9.25 0.01 . 1 . . . . A 7 A2M H61 . 30184 1 71 . 1 1 7 7 A2M H62 H 1 8.29 0.01 . 1 . . . . A 7 A2M H62 . 30184 1 72 . 1 1 7 7 A2M HM'1 H 1 3.90 0.01 . 1 . . . . A 7 A2M HM'1 . 30184 1 73 . 1 1 7 7 A2M HM'2 H 1 3.90 0.01 . 1 . . . . A 7 A2M HM'2 . 30184 1 74 . 1 1 7 7 A2M HM'3 H 1 3.90 0.01 . 1 . . . . A 7 A2M HM'3 . 30184 1 75 . 1 1 8 8 A2M H1' H 1 6.30 0.01 . 1 . . . . A 8 A2M H1' . 30184 1 76 . 1 1 8 8 A2M H2 H 1 8.26 0.01 . 1 . . . . A 8 A2M H2 . 30184 1 77 . 1 1 8 8 A2M H2' H 1 4.27 0.01 . 1 . . . . A 8 A2M H2' . 30184 1 78 . 1 1 8 8 A2M H3' H 1 4.35 0.01 . 1 . . . . A 8 A2M H3' . 30184 1 79 . 1 1 8 8 A2M H4' H 1 4.61 0.01 . 1 . . . . A 8 A2M H4' . 30184 1 80 . 1 1 8 8 A2M H8 H 1 7.49 0.01 . 1 . . . . A 8 A2M H8 . 30184 1 81 . 1 1 8 8 A2M H61 H 1 9.31 0.01 . 1 . . . . A 8 A2M H61 . 30184 1 82 . 1 1 8 8 A2M H62 H 1 8.43 0.01 . 1 . . . . A 8 A2M H62 . 30184 1 83 . 1 1 8 8 A2M HM'1 H 1 3.87 0.01 . 1 . . . . A 8 A2M HM'1 . 30184 1 84 . 1 1 8 8 A2M HM'2 H 1 3.87 0.01 . 1 . . . . A 8 A2M HM'2 . 30184 1 85 . 1 1 8 8 A2M HM'3 H 1 3.87 0.01 . 1 . . . . A 8 A2M HM'3 . 30184 1 86 . 1 1 9 9 A2M H1' H 1 6.22 0.01 . 1 . . . . A 9 A2M H1' . 30184 1 87 . 1 1 9 9 A2M H2 H 1 8.41 0.01 . 1 . . . . A 9 A2M H2 . 30184 1 88 . 1 1 9 9 A2M H2' H 1 3.72 0.01 . 1 . . . . A 9 A2M H2' . 30184 1 89 . 1 1 9 9 A2M H3' H 1 4.02 0.01 . 1 . . . . A 9 A2M H3' . 30184 1 90 . 1 1 9 9 A2M H4' H 1 4.27 0.01 . 1 . . . . A 9 A2M H4' . 30184 1 91 . 1 1 9 9 A2M H8 H 1 7.66 0.01 . 1 . . . . A 9 A2M H8 . 30184 1 92 . 1 1 9 9 A2M H61 H 1 9.32 0.01 . 1 . . . . A 9 A2M H61 . 30184 1 93 . 1 1 9 9 A2M H62 H 1 8.02 0.01 . 1 . . . . A 9 A2M H62 . 30184 1 94 . 1 1 9 9 A2M HM'1 H 1 3.63 0.01 . 1 . . . . A 9 A2M HM'1 . 30184 1 95 . 1 1 9 9 A2M HM'2 H 1 3.63 0.01 . 1 . . . . A 9 A2M HM'2 . 30184 1 96 . 1 1 9 9 A2M HM'3 H 1 3.63 0.01 . 1 . . . . A 9 A2M HM'3 . 30184 1 stop_ save_