################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11047 _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 $chemical_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-1H NOESY' 1 $sample_1 isotropic 11047 1 2 'transferred NOESY' 1 $sample_1 isotropic 11047 1 3 DQF-COSY 1 $sample_1 isotropic 11047 1 4 TOCSY 1 $sample_1 isotropic 11047 1 5 ROESY 1 $sample_1 isotropic 11047 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 5.91 0.01 . 1 . . . . 1 T H1' . 11047 1 2 . 1 1 1 1 DT H2' H 1 1.60 0.01 . 2 . . . . 1 T H2' . 11047 1 3 . 1 1 1 1 DT H2'' H 1 2.15 0.01 . 2 . . . . 1 T H2'' . 11047 1 4 . 1 1 1 1 DT H3' H 1 4.58 0.01 . 1 . . . . 1 T H3' . 11047 1 5 . 1 1 1 1 DT H4' H 1 3.98 0.01 . 1 . . . . 1 T H4' . 11047 1 6 . 1 1 1 1 DT H5' H 1 3.61 0.01 . 2 . . . . 1 T H5' . 11047 1 7 . 1 1 1 1 DT H5'' H 1 3.61 0.01 . 2 . . . . 1 T H5'' . 11047 1 8 . 1 1 1 1 DT H6 H 1 7.29 0.01 . 1 . . . . 1 T H6 . 11047 1 9 . 1 1 1 1 DT H71 H 1 1.79 0.01 . 1 . . . . 1 T H7 . 11047 1 10 . 1 1 1 1 DT H72 H 1 1.79 0.01 . 1 . . . . 1 T H7 . 11047 1 11 . 1 1 1 1 DT H73 H 1 1.79 0.01 . 1 . . . . 1 T H7 . 11047 1 12 . 1 1 2 2 DA H1' H 1 6.23 0.01 . 1 . . . . 2 A H1' . 11047 1 13 . 1 1 2 2 DA H2 H 1 8.04 0.01 . 1 . . . . 2 A H2 . 11047 1 14 . 1 1 2 2 DA H2' H 1 2.78 0.01 . 1 . . . . 2 A H2' . 11047 1 15 . 1 1 2 2 DA H2'' H 1 2.68 0.01 . 1 . . . . 2 A H2'' . 11047 1 16 . 1 1 2 2 DA H3' H 1 4.96 0.01 . 1 . . . . 2 A H3' . 11047 1 17 . 1 1 2 2 DA H4' H 1 4.35 0.01 . 1 . . . . 2 A H4' . 11047 1 18 . 1 1 2 2 DA H5' H 1 4.01 0.01 . 2 . . . . 2 A H5' . 11047 1 19 . 1 1 2 2 DA H5'' H 1 4.01 0.01 . 2 . . . . 2 A H5'' . 11047 1 20 . 1 1 2 2 DA H8 H 1 8.31 0.01 . 1 . . . . 2 A H8 . 11047 1 21 . 1 1 3 3 DC H1' H 1 6.00 0.01 . 1 . . . . 3 C H1' . 11047 1 22 . 1 1 3 3 DC H2' H 1 1.88 0.01 . 1 . . . . 3 C H2' . 11047 1 23 . 1 1 3 3 DC H2'' H 1 2.32 0.01 . 1 . . . . 3 C H2'' . 11047 1 24 . 1 1 3 3 DC H3' H 1 4.74 0.01 . 1 . . . . 3 C H3' . 11047 1 25 . 1 1 3 3 DC H4' H 1 4.16 0.01 . 1 . . . . 3 C H4' . 11047 1 26 . 1 1 3 3 DC H5 H 1 5.77 0.01 . 1 . . . . 3 C H5 . 11047 1 27 . 1 1 3 3 DC H5' H 1 4.04 0.01 . 2 . . . . 3 C H5' . 11047 1 28 . 1 1 3 3 DC H5'' H 1 4.04 0.01 . 2 . . . . 3 C H5'' . 11047 1 29 . 1 1 3 3 DC H6 H 1 7.50 0.01 . 1 . . . . 3 C H6 . 11047 1 30 . 1 1 4 4 DG H1' H 1 6.14 0.01 . 1 . . . . 4 G H1' . 11047 1 31 . 1 1 4 4 DG H2' H 1 2.70 0.01 . 1 . . . . 4 G H2' . 11047 1 32 . 1 1 4 4 DG H2'' H 1 2.45 0.01 . 1 . . . . 4 G H2'' . 11047 1 33 . 1 1 4 4 DG H3' H 1 4.68 0.01 . 1 . . . . 4 G H3' . 11047 1 34 . 1 1 4 4 DG H4' H 1 4.16 0.01 . 1 . . . . 4 G H4' . 11047 1 35 . 1 1 4 4 DG H5' H 1 4.06 0.01 . 2 . . . . 4 G H5' . 11047 1 36 . 1 1 4 4 DG H5'' H 1 4.06 0.01 . 2 . . . . 4 G H5'' . 11047 1 37 . 1 1 4 4 DG H8 H 1 7.94 0.01 . 1 . . . . 4 G H8 . 11047 1 stop_ save_