################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 5562 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5562 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 DC H5 H 1 5.84 0.02 . 1 . . . . . . . . 5562 1 2 . 1 1 1 1 DC H6 H 1 6.35 0.02 . 1 . . . . . . . . 5562 1 3 . 1 1 1 1 DC H1' H 1 5.86 0.02 . 1 . . . . . . . . 5562 1 4 . 1 1 1 1 DC H2' H 1 1.96 0.02 . 1 . . . . . . . . 5562 1 5 . 1 1 1 1 DC H2'' H 1 2.42 0.02 . 1 . . . . . . . . 5562 1 6 . 1 1 1 1 DC H3' H 1 4.55 0.02 . 1 . . . . . . . . 5562 1 7 . 1 1 1 1 DC H4' H 1 4.01 0.02 . 1 . . . . . . . . 5562 1 8 . 1 1 1 1 DC H5' H 1 3.61 0.02 . 1 . . . . . . . . 5562 1 9 . 1 1 1 1 DC H5'' H 1 3.69 0.02 . 1 . . . . . . . . 5562 1 10 . 1 1 2 2 DC H5 H 1 5.60 0.02 . 1 . . . . . . . . 5562 1 11 . 1 1 2 2 DC H6 H 1 7.49 0.02 . 1 . . . . . . . . 5562 1 12 . 1 1 2 2 DC H1' H 1 5.48 0.02 . 1 . . . . . . . . 5562 1 13 . 1 1 2 2 DC H2' H 1 2.06 0.02 . 1 . . . . . . . . 5562 1 14 . 1 1 2 2 DC H2'' H 1 2.35 0.02 . 1 . . . . . . . . 5562 1 15 . 1 1 2 2 DC H3' H 1 4.77 0.02 . 1 . . . . . . . . 5562 1 16 . 1 1 2 2 DC H4' H 1 4.03 0.02 . 1 . . . . . . . . 5562 1 17 . 1 1 2 2 DC H5' H 1 3.95 0.02 . 1 . . . . . . . . 5562 1 18 . 1 1 2 2 DC H5'' H 1 4.05 0.02 . 1 . . . . . . . . 5562 1 19 . 1 1 3 3 DG H8 H 1 7.87 0.02 . 1 . . . . . . . . 5562 1 20 . 1 1 3 3 DG H1' H 1 5.82 0.02 . 1 . . . . . . . . 5562 1 21 . 1 1 3 3 DG H2' H 1 2.59 0.02 . 1 . . . . . . . . 5562 1 22 . 1 1 3 3 DG H2'' H 1 2.64 0.02 . 1 . . . . . . . . 5562 1 23 . 1 1 3 3 DG H3' H 1 4.88 0.02 . 1 . . . . . . . . 5562 1 24 . 1 1 3 3 DG H4' H 1 4.28 0.02 . 1 . . . . . . . . 5562 1 25 . 1 1 3 3 DG H5' H 1 4.02 0.02 . 1 . . . . . . . . 5562 1 26 . 1 1 3 3 DG H5'' H 1 4.05 0.02 . 1 . . . . . . . . 5562 1 27 . 1 1 4 4 DC H5 H 1 5.35 0.02 . 1 . . . . . . . . 5562 1 28 . 1 1 4 4 DC H6 H 1 7.25 0.02 . 1 . . . . . . . . 5562 1 29 . 1 1 4 4 DC H1' H 1 5.58 0.02 . 1 . . . . . . . . 5562 1 30 . 1 1 4 4 DC H2' H 1 1.75 0.02 . 1 . . . . . . . . 5562 1 31 . 1 1 4 4 DC H2'' H 1 2.17 0.02 . 1 . . . . . . . . 5562 1 32 . 1 1 4 4 DC H3' H 1 4.72 0.02 . 1 . . . . . . . . 5562 1 33 . 1 1 4 4 DC H4' H 1 4.05 0.02 . 1 . . . . . . . . 5562 1 34 . 1 1 5 5 DG H8 H 1 7.78 0.02 . 1 . . . . . . . . 5562 1 35 . 1 1 5 5 DG H1' H 1 5.54 0.02 . 1 . . . . . . . . 5562 1 36 . 1 1 5 5 DG H2' H 1 2.55 0.02 . 1 . . . . . . . . 5562 1 37 . 1 1 5 5 DG H2'' H 1 2.61 0.02 . 1 . . . . . . . . 5562 1 38 . 1 1 5 5 DG H3' H 1 4.84 0.02 . 1 . . . . . . . . 5562 1 39 . 1 1 5 5 DG H4' H 1 4.23 0.02 . 1 . . . . . . . . 5562 1 40 . 1 1 5 5 DG H5' H 1 3.91 0.02 . 1 . . . . . . . . 5562 1 41 . 1 1 5 5 DG H5'' H 1 3.99 0.02 . 1 . . . . . . . . 5562 1 42 . 1 1 6 6 DG H8 H 1 7.73 0.02 . 1 . . . . . . . . 5562 1 43 . 1 1 6 6 DG H1' H 1 6.04 0.02 . 1 . . . . . . . . 5562 1 44 . 1 1 6 6 DG H2' H 1 2.24 0.02 . 1 . . . . . . . . 5562 1 45 . 1 1 6 6 DG H2'' H 1 2.42 0.02 . 1 . . . . . . . . 5562 1 46 . 1 1 6 6 DG H3' H 1 4.54 0.02 . 1 . . . . . . . . 5562 1 47 . 1 1 6 6 DG H4' H 1 4.12 0.02 . 1 . . . . . . . . 5562 1 48 . 1 1 6 6 DG H5' H 1 4.03 0.02 . 1 . . . . . . . . 5562 1 49 . 1 1 6 6 DG H5'' H 1 4.13 0.02 . 1 . . . . . . . . 5562 1 stop_ save_