################################### # 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 36022 _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 . _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 NOESY' 1 $sample_1 isotropic 36022 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36022 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.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 6.15 0.01 . 1 . . . A 1 DT H1' . 36022 1 2 . 1 1 1 1 DT H2' H 1 2.02 0.01 . . . . . A 1 DT H2' . 36022 1 3 . 1 1 1 1 DT H2'' H 1 2.35 0.01 . . . . . A 1 DT H2'' . 36022 1 4 . 1 1 1 1 DT H3 H 1 13.5 0.02 . 1 . . . A 1 DT H3 . 36022 1 5 . 1 1 1 1 DT H3' H 1 4.85 0.01 . 1 . . . A 1 DT H3' . 36022 1 6 . 1 1 1 1 DT H4' H 1 4.36 0.01 . 1 . . . A 1 DT H4' . 36022 1 7 . 1 1 1 1 DT H5' H 1 3.88 0.01 . . . . . A 1 DT H5' . 36022 1 8 . 1 1 1 1 DT H5'' H 1 3.88 0.01 . . . . . A 1 DT H5'' . 36022 1 9 . 1 1 1 1 DT H6 H 1 7.49 0.01 . 1 . . . A 1 DT H6 . 36022 1 10 . 1 1 1 1 DT H71 H 1 1.49 0.01 . 1 . . . A 1 DT H71 . 36022 1 11 . 1 1 1 1 DT H72 H 1 1.49 0.01 . 1 . . . A 1 DT H72 . 36022 1 12 . 1 1 1 1 DT H73 H 1 1.49 0.01 . 1 . . . A 1 DT H73 . 36022 1 13 . 1 1 2 2 DT H1' H 1 6.37 0.01 . 1 . . . A 2 DT H1' . 36022 1 14 . 1 1 2 2 DT H2' H 1 2.05 0.01 . . . . . A 2 DT H2' . 36022 1 15 . 1 1 2 2 DT H2'' H 1 2.41 0.01 . . . . . A 2 DT H2'' . 36022 1 16 . 1 1 2 2 DT H3 H 1 11.1 0.02 . 1 . . . A 2 DT H3 . 36022 1 17 . 1 1 2 2 DT H3' H 1 4.85 0.01 . 1 . . . A 2 DT H3' . 36022 1 18 . 1 1 2 2 DT H4' H 1 4.43 0.01 . 1 . . . A 2 DT H4' . 36022 1 19 . 1 1 2 2 DT H5' H 1 4.11 0.01 . . . . . A 2 DT H5' . 36022 1 20 . 1 1 2 2 DT H5'' H 1 4.28 0.01 . . . . . A 2 DT H5'' . 36022 1 21 . 1 1 2 2 DT H6 H 1 7.90 0.01 . 1 . . . A 2 DT H6 . 36022 1 22 . 1 1 2 2 DT H71 H 1 2.06 0.01 . 1 . . . A 2 DT H71 . 36022 1 23 . 1 1 2 2 DT H72 H 1 2.06 0.01 . 1 . . . A 2 DT H72 . 36022 1 24 . 1 1 2 2 DT H73 H 1 2.06 0.01 . 1 . . . A 2 DT H73 . 36022 1 25 . 1 1 3 3 DT H1' H 1 5.24 0.01 . 1 . . . A 3 DT H1' . 36022 1 26 . 1 1 3 3 DT H2' H 1 1.71 0.01 . . . . . A 3 DT H2' . 36022 1 27 . 1 1 3 3 DT H2'' H 1 2.03 0.01 . . . . . A 3 DT H2'' . 36022 1 28 . 1 1 3 3 DT H3 H 1 11.0 0.02 . 1 . . . A 3 DT H3 . 36022 1 29 . 1 1 3 3 DT H3' H 1 4.60 0.01 . 1 . . . A 3 DT H3' . 36022 1 30 . 1 1 3 3 DT H4' H 1 3.92 0.01 . 1 . . . A 3 DT H4' . 36022 1 31 . 1 1 3 3 DT H5' H 1 3.92 0.01 . . . . . A 3 DT H5' . 36022 1 32 . 1 1 3 3 DT H5'' H 1 3.92 0.01 . . . . . A 3 DT H5'' . 36022 1 33 . 1 1 3 3 DT H6 H 1 7.45 0.01 . 1 . . . A 3 DT H6 . 36022 1 34 . 1 1 3 3 DT H71 H 1 1.41 0.01 . 1 . . . A 3 DT H71 . 36022 1 35 . 1 1 3 3 DT H72 H 1 1.41 0.01 . 1 . . . A 3 DT H72 . 36022 1 36 . 1 1 3 3 DT H73 H 1 1.41 0.01 . 1 . . . A 3 DT H73 . 36022 1 37 . 1 1 4 4 DA H1' H 1 6.47 0.01 . 1 . . . A 4 DA H1' . 36022 1 38 . 1 1 4 4 DA H2 H 1 8.15 0.01 . 1 . . . A 4 DA H2 . 36022 1 39 . 1 1 4 4 DA H2' H 1 3.15 0.01 . . . . . A 4 DA H2' . 36022 1 40 . 1 1 4 4 DA H2'' H 1 3.15 0.01 . . . . . A 4 DA H2'' . 36022 1 41 . 1 1 4 4 DA H3' H 1 4.96 0.01 . 1 . . . A 4 DA H3' . 36022 1 42 . 1 1 4 4 DA H4' H 1 4.47 0.01 . 1 . . . A 4 DA H4' . 36022 1 43 . 1 1 4 4 DA H5' H 1 4.06 0.01 . . . . . A 4 DA H5' . 36022 1 44 . 1 1 4 4 DA H5'' H 1 4.06 0.01 . . . . . A 4 DA H5'' . 36022 1 45 . 1 1 4 4 DA H8 H 1 8.35 0.01 . 1 . . . A 4 DA H8 . 36022 1 46 . 1 1 5 5 DT H1' H 1 6.30 0.01 . 1 . . . A 5 DT H1' . 36022 1 47 . 1 1 5 5 DT H2' H 1 2.14 0.01 . . . . . A 5 DT H2' . 36022 1 48 . 1 1 5 5 DT H2'' H 1 2.47 0.01 . . . . . A 5 DT H2'' . 36022 1 49 . 1 1 5 5 DT H3 H 1 13.5 0.02 . 1 . . . A 5 DT H3 . 36022 1 50 . 1 1 5 5 DT H3' H 1 4.82 0.01 . 1 . . . A 5 DT H3' . 36022 1 51 . 1 1 5 5 DT H4' H 1 4.47 0.01 . 1 . . . A 5 DT H4' . 36022 1 52 . 1 1 5 5 DT H5' H 1 4.10 0.01 . . . . . A 5 DT H5' . 36022 1 53 . 1 1 5 5 DT H5'' H 1 4.38 0.01 . . . . . A 5 DT H5'' . 36022 1 54 . 1 1 5 5 DT H6 H 1 7.42 0.01 . 1 . . . A 5 DT H6 . 36022 1 55 . 1 1 5 5 DT H71 H 1 1.36 0.01 . 1 . . . A 5 DT H71 . 36022 1 56 . 1 1 5 5 DT H72 H 1 1.36 0.01 . 1 . . . A 5 DT H72 . 36022 1 57 . 1 1 5 5 DT H73 H 1 1.36 0.01 . 1 . . . A 5 DT H73 . 36022 1 58 . 1 1 6 6 DT H1' H 1 6.40 0.01 . 1 . . . A 6 DT H1' . 36022 1 59 . 1 1 6 6 DT H2' H 1 2.24 0.01 . . . . . A 6 DT H2' . 36022 1 60 . 1 1 6 6 DT H2'' H 1 2.61 0.01 . . . . . A 6 DT H2'' . 36022 1 61 . 1 1 6 6 DT H3 H 1 11.1 0.02 . 1 . . . A 6 DT H3 . 36022 1 62 . 1 1 6 6 DT H3' H 1 4.81 0.01 . 1 . . . A 6 DT H3' . 36022 1 63 . 1 1 6 6 DT H4' H 1 4.38 0.01 . 1 . . . A 6 DT H4' . 36022 1 64 . 1 1 6 6 DT H5' H 1 4.13 0.01 . . . . . A 6 DT H5' . 36022 1 65 . 1 1 6 6 DT H5'' H 1 4.21 0.01 . . . . . A 6 DT H5'' . 36022 1 66 . 1 1 6 6 DT H6 H 1 7.81 0.01 . 1 . . . A 6 DT H6 . 36022 1 67 . 1 1 6 6 DT H71 H 1 2.00 0.01 . 1 . . . A 6 DT H71 . 36022 1 68 . 1 1 6 6 DT H72 H 1 2.00 0.01 . 1 . . . A 6 DT H72 . 36022 1 69 . 1 1 6 6 DT H73 H 1 2.00 0.01 . 1 . . . A 6 DT H73 . 36022 1 70 . 1 1 7 7 DT H1' H 1 5.59 0.01 . 1 . . . A 7 DT H1' . 36022 1 71 . 1 1 7 7 DT H2' H 1 1.78 0.01 . . . . . A 7 DT H2' . 36022 1 72 . 1 1 7 7 DT H2'' H 1 2.06 0.01 . . . . . A 7 DT H2'' . 36022 1 73 . 1 1 7 7 DT H3 H 1 11.0 0.02 . 1 . . . A 7 DT H3 . 36022 1 74 . 1 1 7 7 DT H3' H 1 4.61 0.01 . 1 . . . A 7 DT H3' . 36022 1 75 . 1 1 7 7 DT H4' H 1 3.94 0.01 . 1 . . . A 7 DT H4' . 36022 1 76 . 1 1 7 7 DT H5' H 1 3.94 0.01 . . . . . A 7 DT H5' . 36022 1 77 . 1 1 7 7 DT H5'' H 1 3.94 0.01 . . . . . A 7 DT H5'' . 36022 1 78 . 1 1 7 7 DT H6 H 1 7.57 0.01 . 1 . . . A 7 DT H6 . 36022 1 79 . 1 1 7 7 DT H71 H 1 1.55 0.01 . 1 . . . A 7 DT H71 . 36022 1 80 . 1 1 7 7 DT H72 H 1 1.55 0.01 . 1 . . . A 7 DT H72 . 36022 1 81 . 1 1 7 7 DT H73 H 1 1.55 0.01 . 1 . . . A 7 DT H73 . 36022 1 82 . 1 1 8 8 DA H1' H 1 6.28 0.01 . 1 . . . A 8 DA H1' . 36022 1 83 . 1 1 8 8 DA H2 H 1 8.17 0.01 . 1 . . . A 8 DA H2 . 36022 1 84 . 1 1 8 8 DA H2' H 1 3.07 0.01 . . . . . A 8 DA H2' . 36022 1 85 . 1 1 8 8 DA H2'' H 1 2.73 0.01 . . . . . A 8 DA H2'' . 36022 1 86 . 1 1 8 8 DA H3' H 1 4.86 0.01 . 1 . . . A 8 DA H3' . 36022 1 87 . 1 1 8 8 DA H4' H 1 4.16 0.01 . 1 . . . A 8 DA H4' . 36022 1 88 . 1 1 8 8 DA H5' H 1 3.80 0.01 . . . . . A 8 DA H5' . 36022 1 89 . 1 1 8 8 DA H5'' H 1 3.98 0.01 . . . . . A 8 DA H5'' . 36022 1 90 . 1 1 8 8 DA H8 H 1 8.23 0.01 . 1 . . . A 8 DA H8 . 36022 1 stop_ save_