################################### # 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 34591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 1H-1H NOESY' . . . 34591 1 2 '2D 1H-1H NOESY' . . . 34591 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 DG H1 H 1 10.195 0.002 19 1 . . . . A 1 DG H1 . 34591 1 2 . 1 . 1 1 1 DG H1' H 1 5.348 0.001 8 1 . . . . A 1 DG H1' . 34591 1 3 . 1 . 1 1 1 DG H2' H 1 2.502 0.004 15 2 . . . . A 1 DG H2' . 34591 1 4 . 1 . 1 1 1 DG H2'' H 1 2.565 0.002 16 2 . . . . A 1 DG H2'' . 34591 1 5 . 1 . 1 1 1 DG H3' H 1 4.77 0.002 5 1 . . . . A 1 DG H3' . 34591 1 6 . 1 . 1 1 1 DG H8 H 1 7.642 0.002 14 1 . . . . A 1 DG H8 . 34591 1 7 . 1 . 1 2 2 DA H1' H 1 5.586 0.002 6 1 . . . . A 2 DA H1' . 34591 1 8 . 1 . 1 2 2 DA H2 H 1 7.17 0.003 32 1 . . . . A 2 DA H2 . 34591 1 9 . 1 . 1 2 2 DA H2' H 1 2.386 0.003 8 2 . . . . A 2 DA H2' . 34591 1 10 . 1 . 1 2 2 DA H2'' H 1 2.651 0.002 8 2 . . . . A 2 DA H2'' . 34591 1 11 . 1 . 1 2 2 DA H3' H 1 4.269 0.008 3 1 . . . . A 2 DA H3' . 34591 1 12 . 1 . 1 2 2 DA H8 H 1 7.952 0.001 27 1 . . . . A 2 DA H8 . 34591 1 13 . 1 . 1 2 2 DA H61 H 1 9.061 0.001 14 2 . . . . A 2 DA H61 . 34591 1 14 . 1 . 1 2 2 DA H62 H 1 6.483 0.003 17 2 . . . . A 2 DA H62 . 34591 1 15 . 1 . 1 3 3 DNR H1' H 1 5.925 0.002 6 1 . . . . A 3 DNR H1' . 34591 1 16 . 1 . 1 3 3 DNR H2' H 1 1.629 0.004 13 2 . . . . A 3 DNR H2' . 34591 1 17 . 1 . 1 3 3 DNR H2'' H 1 2.037 0.002 12 2 . . . . A 3 DNR H2'' . 34591 1 18 . 1 . 1 3 3 DNR H3' H 1 4.847 0.001 5 1 . . . . A 3 DNR H3' . 34591 1 19 . 1 . 1 3 3 DNR H5 H 1 5.538 0.003 13 1 . . . . A 3 DNR H5 . 34591 1 20 . 1 . 1 3 3 DNR H6 H 1 7.568 0.002 15 1 . . . . A 3 DNR H6 . 34591 1 21 . 1 . 1 3 3 DNR H41 H 1 8.858 0.004 14 2 . . . . A 3 DNR H41 . 34591 1 22 . 1 . 1 3 3 DNR H42 H 1 7.747 0.003 11 2 . . . . A 3 DNR H42 . 34591 1 23 . 1 . 1 3 3 DNR HN3 H 1 15.151 0.002 4 1 . . . . A 3 DNR HN3 . 34591 1 24 . 1 . 1 4 4 DC H1' H 1 6.001 0.003 13 1 . . . . A 4 DC H1' . 34591 1 25 . 1 . 1 4 4 DC H2' H 1 1.756 0.002 8 2 . . . . A 4 DC H2' . 34591 1 26 . 1 . 1 4 4 DC H2'' H 1 2.163 0.003 11 2 . . . . A 4 DC H2'' . 34591 1 27 . 1 . 1 4 4 DC H3 H 1 15.305 0.001 13 1 . . . . A 4 DC H3 . 34591 1 28 . 1 . 1 4 4 DC H3' H 1 4.375 0 3 1 . . . . A 4 DC H3' . 34591 1 29 . 1 . 1 4 4 DC H5 H 1 5.432 0.001 12 1 . . . . A 4 DC H5 . 34591 1 30 . 1 . 1 4 4 DC H6 H 1 7.316 0.003 17 1 . . . . A 4 DC H6 . 34591 1 31 . 1 . 1 4 4 DC H41 H 1 8.933 0.002 15 2 . . . . A 4 DC H41 . 34591 1 32 . 1 . 1 4 4 DC H42 H 1 7.571 0.003 12 2 . . . . A 4 DC H42 . 34591 1 33 . 1 . 1 5 5 U48 H1' H 1 5.928 0.003 10 1 . . . . A 5 U48 H1' . 34591 1 34 . 1 . 1 5 5 U48 H2' H 1 1.837 0.004 8 2 . . . . A 5 U48 H2' . 34591 1 35 . 1 . 1 5 5 U48 H2'' H 1 1.733 0.007 7 2 . . . . A 5 U48 H2'' . 34591 1 36 . 1 . 1 5 5 U48 H3 H 1 15.103 0.002 20 1 . . . . A 5 U48 H3 . 34591 1 37 . 1 . 1 5 5 U48 H3' H 1 4.053 0 3 1 . . . . A 5 U48 H3' . 34591 1 38 . 1 . 1 5 5 U48 H6 H 1 7.032 0.002 25 1 . . . . A 5 U48 H6 . 34591 1 39 . 1 . 1 5 5 U48 H41 H 1 9.161 0.003 17 2 . . . . A 5 U48 H41 . 34591 1 40 . 1 . 1 5 5 U48 H42 H 1 7.448 0.004 13 2 . . . . A 5 U48 H42 . 34591 1 41 . 1 . 1 5 5 U48 H51 H 1 1.462 0.001 22 1 . . . . A 5 U48 H51 . 34591 1 42 . 1 . 1 5 5 U48 H52 H 1 1.462 0.001 22 1 . . . . A 5 U48 H52 . 34591 1 43 . 1 . 1 5 5 U48 H53 H 1 1.462 0.001 22 1 . . . . A 5 U48 H53 . 34591 1 stop_ save_