################################### # 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 34592 _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' . . . 34592 1 2 '2D 1H-1H NOESY' . . . 34592 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 DA H1' H 1 6.102 0.004 5 1 . . . . A 1 DA H1' . 34592 1 2 . 1 . 1 1 1 DA H2 H 1 7.661 0.007 3 1 . . . . A 1 DA H2 . 34592 1 3 . 1 . 1 1 1 DA H2' H 1 2.017 0.002 7 2 . . . . A 1 DA H2' . 34592 1 4 . 1 . 1 1 1 DA H2'' H 1 2.451 0.005 8 2 . . . . A 1 DA H2'' . 34592 1 5 . 1 . 1 1 1 DA H8 H 1 7.741 0.003 6 1 . . . . A 1 DA H8 . 34592 1 6 . 1 . 1 2 2 DG H1 H 1 10.606 0.001 10 1 . . . . A 2 DG H1 . 34592 1 7 . 1 . 1 2 2 DG H1' H 1 5.997 0.005 8 1 . . . . A 2 DG H1' . 34592 1 8 . 1 . 1 2 2 DG H2' H 1 2.91 0.003 13 2 . . . . A 2 DG H2' . 34592 1 9 . 1 . 1 2 2 DG H2'' H 1 3.343 0.002 10 2 . . . . A 2 DG H2'' . 34592 1 10 . 1 . 1 2 2 DG H8 H 1 8.061 0.002 9 1 . . . . A 2 DG H8 . 34592 1 11 . 1 . 1 2 2 DG H21 H 1 6.489 0.001 3 2 . . . . A 2 DG H21 . 34592 1 12 . 1 . 1 3 3 DA H1' H 1 6.087 0.01 4 1 . . . . A 3 DA H1' . 34592 1 13 . 1 . 1 3 3 DA H2 H 1 7.221 0.001 10 1 . . . . A 3 DA H2 . 34592 1 14 . 1 . 1 3 3 DA H2' H 1 2.591 0.004 6 2 . . . . A 3 DA H2' . 34592 1 15 . 1 . 1 3 3 DA H8 H 1 8.557 0.004 11 1 . . . . A 3 DA H8 . 34592 1 16 . 1 . 1 3 3 DA H61 H 1 9.661 0.001 8 2 . . . . A 3 DA H61 . 34592 1 17 . 1 . 1 3 3 DA H62 H 1 7.963 0.006 7 2 . . . . A 3 DA H62 . 34592 1 18 . 1 . 1 4 4 DG H1 H 1 11.803 0.002 11 1 . . . . A 4 DG H1 . 34592 1 19 . 1 . 1 4 4 DG H1' H 1 6.053 0.002 3 1 . . . . A 4 DG H1' . 34592 1 20 . 1 . 1 4 4 DG H2' H 1 1.859 0.002 7 2 . . . . A 4 DG H2' . 34592 1 21 . 1 . 1 4 4 DG H2'' H 1 3.073 0.002 8 2 . . . . A 4 DG H2'' . 34592 1 22 . 1 . 1 4 4 DG H8 H 1 7.538 0.004 10 1 . . . . A 4 DG H8 . 34592 1 23 . 1 . 1 4 4 DG H21 H 1 6.916 0.01 4 2 . . . . A 4 DG H21 . 34592 1 24 . 1 . 1 5 5 DNR H1' H 1 6.284 0.004 5 1 . . . . A 5 DNR H1' . 34592 1 25 . 1 . 1 5 5 DNR H2' H 1 1.964 0.005 6 2 . . . . A 5 DNR H2' . 34592 1 26 . 1 . 1 5 5 DNR H2'' H 1 2.367 0.004 6 2 . . . . A 5 DNR H2'' . 34592 1 27 . 1 . 1 5 5 DNR H3' H 1 4.79 0 1 1 . . . . A 5 DNR H3' . 34592 1 28 . 1 . 1 5 5 DNR H5 H 1 5.773 0.001 8 1 . . . . A 5 DNR H5 . 34592 1 29 . 1 . 1 5 5 DNR H6 H 1 7.456 0.005 13 1 . . . . A 5 DNR H6 . 34592 1 30 . 1 . 1 5 5 DNR H41 H 1 9.047 0.002 13 2 . . . . A 5 DNR H41 . 34592 1 31 . 1 . 1 5 5 DNR H42 H 1 8.079 0.003 8 2 . . . . A 5 DNR H42 . 34592 1 32 . 1 . 1 5 5 DNR HN3 H 1 15.29 0.002 10 1 . . . . A 5 DNR HN3 . 34592 1 33 . 1 . 1 6 6 DC H1' H 1 6.298 0.002 3 1 . . . . A 6 DC H1' . 34592 1 34 . 1 . 1 6 6 DC H2' H 1 2.049 0 2 2 . . . . A 6 DC H2' . 34592 1 35 . 1 . 1 6 6 DC H2'' H 1 2.402 0 3 2 . . . . A 6 DC H2'' . 34592 1 36 . 1 . 1 6 6 DC H3 H 1 15.575 0.001 9 1 . . . . A 6 DC H3 . 34592 1 37 . 1 . 1 6 6 DC H3' H 1 4.666 0 1 1 . . . . A 6 DC H3' . 34592 1 38 . 1 . 1 6 6 DC H5 H 1 5.776 0 7 1 . . . . A 6 DC H5 . 34592 1 39 . 1 . 1 6 6 DC H6 H 1 7.572 0.005 10 1 . . . . A 6 DC H6 . 34592 1 40 . 1 . 1 6 6 DC H41 H 1 9.26 0.003 9 2 . . . . A 6 DC H41 . 34592 1 41 . 1 . 1 6 6 DC H42 H 1 8.173 0.002 7 2 . . . . A 6 DC H42 . 34592 1 42 . 1 . 1 7 7 DNR H1' H 1 5.558 0.001 6 1 . . . . A 7 DNR H1' . 34592 1 43 . 1 . 1 7 7 DNR H2' H 1 2.111 0.001 6 2 . . . . A 7 DNR H2' . 34592 1 44 . 1 . 1 7 7 DNR H2'' H 1 2.382 0.003 6 2 . . . . A 7 DNR H2'' . 34592 1 45 . 1 . 1 7 7 DNR H3' H 1 4.329 0 1 1 . . . . A 7 DNR H3' . 34592 1 46 . 1 . 1 7 7 DNR H5 H 1 5.944 0.007 10 1 . . . . A 7 DNR H5 . 34592 1 47 . 1 . 1 7 7 DNR H6 H 1 7.397 0.009 11 1 . . . . A 7 DNR H6 . 34592 1 48 . 1 . 1 7 7 DNR H41 H 1 8.639 0.002 15 2 . . . . A 7 DNR H41 . 34592 1 49 . 1 . 1 7 7 DNR H42 H 1 8.383 0.002 15 2 . . . . A 7 DNR H42 . 34592 1 50 . 1 . 1 7 7 DNR HN3 H 1 14.673 0.001 4 1 . . . . A 7 DNR HN3 . 34592 1 stop_ save_