################################### # 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_AIP-III_DF5_assignments _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AIP-III_DF5_assignments _Assigned_chem_shift_list.Entry_ID 21037 _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 TOCSY' 1 $sample_1 isotropic 21037 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 21037 1 3 '2D 1H-1H ROESY' 1 $sample_1 isotropic 21037 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 ILE HA H 1 3.757 0.003 . 1 . . . . 1 I HA . 21037 1 2 . 1 1 1 1 ILE HB H 1 1.858 0.004 . 1 . . . . 1 I HB . 21037 1 3 . 1 1 1 1 ILE HD11 H 1 0.837 0.007 . 4 . . . . 1 I HD1# . 21037 1 4 . 1 1 1 1 ILE HD12 H 1 0.837 0.007 . 4 . . . . 1 I HD1# . 21037 1 5 . 1 1 1 1 ILE HD13 H 1 0.837 0.007 . 4 . . . . 1 I HD1# . 21037 1 6 . 1 1 1 1 ILE HG12 H 1 1.407 0.012 . 1 . . . . 1 I HG11 . 21037 1 7 . 1 1 1 1 ILE HG13 H 1 1.107 0.016 . 1 . . . . 1 I HG12 . 21037 1 8 . 1 1 1 1 ILE HG21 H 1 0.892 0.004 . 4 . . . . 1 I HG2# . 21037 1 9 . 1 1 1 1 ILE HG22 H 1 0.892 0.004 . 4 . . . . 1 I HG2# . 21037 1 10 . 1 1 1 1 ILE HG23 H 1 0.892 0.004 . 4 . . . . 1 I HG2# . 21037 1 11 . 1 1 2 2 ASN H H 1 8.508 0.003 . 1 . . . . 2 N HN . 21037 1 12 . 1 1 2 2 ASN HA H 1 4.636 0.001 . 1 . . . . 2 N HA . 21037 1 13 . 1 1 2 2 ASN HB2 H 1 2.684 0.006 . 1 . . . . 2 N HB1 . 21037 1 14 . 1 1 2 2 ASN HB3 H 1 2.593 0.004 . 1 . . . . 2 N HB2 . 21037 1 15 . 1 1 3 3 CYS H H 1 8.172 0.003 . 1 . . . . 3 C HN . 21037 1 16 . 1 1 3 3 CYS HA H 1 4.341 0.005 . 1 . . . . 3 C HA . 21037 1 17 . 1 1 3 3 CYS HB2 H 1 3.195 0.003 . 1 . . . . 3 C HB1 . 21037 1 18 . 1 1 3 3 CYS HB3 H 1 2.709 0.004 . 1 . . . . 3 C HB2 . 21037 1 19 . 1 1 4 4 ASP H H 1 8.289 0.003 . 1 . . . . 4 D HN . 21037 1 20 . 1 1 4 4 ASP HA H 1 4.767 0.001 . 1 . . . . 4 D HA . 21037 1 21 . 1 1 4 4 ASP HB2 H 1 2.776 0.007 . 1 . . . . 4 D HB1 . 21037 1 22 . 1 1 4 4 ASP HB3 H 1 2.612 0.003 . 1 . . . . 4 D HB2 . 21037 1 23 . 1 1 5 5 DPN H H 1 8.558 0.002 . 1 . . . . 5 F HN . 21037 1 24 . 1 1 5 5 DPN HA H 1 4.357 0.005 . 1 . . . . 5 F HA . 21037 1 25 . 1 1 5 5 DPN HB2 H 1 3.033 0.004 . 1 . . . . 5 F HB1 . 21037 1 26 . 1 1 5 5 DPN HB3 H 1 2.878 0.002 . 1 . . . . 5 F HB2 . 21037 1 27 . 1 1 5 5 DPN HD1 H 1 7.163 0.003 . 3 . . . . 5 F HD# . 21037 1 28 . 1 1 5 5 DPN HD2 H 1 7.163 0.003 . 3 . . . . 5 F HD# . 21037 1 29 . 1 1 5 5 DPN HE1 H 1 7.271 0.004 . 3 . . . . 5 F HE# . 21037 1 30 . 1 1 5 5 DPN HE2 H 1 7.271 0.004 . 3 . . . . 5 F HE# . 21037 1 31 . 1 1 5 5 DPN HZ H 1 7.228 0.000 . 1 . . . . 5 F HZ . 21037 1 32 . 1 1 6 6 LEU H H 1 7.797 0.001 . 1 . . . . 6 L HN . 21037 1 33 . 1 1 6 6 LEU HA H 1 4.493 0.000 . 1 . . . . 6 L HA . 21037 1 34 . 1 1 6 6 LEU HB2 H 1 1.651 0.013 . 2 . . . . 6 L HB# . 21037 1 35 . 1 1 6 6 LEU HB3 H 1 1.651 0.013 . 2 . . . . 6 L HB# . 21037 1 36 . 1 1 6 6 LEU HD11 H 1 0.828 0.003 . 2 . . . . 6 L HD1# . 21037 1 37 . 1 1 6 6 LEU HD12 H 1 0.828 0.003 . 2 . . . . 6 L HD1# . 21037 1 38 . 1 1 6 6 LEU HD13 H 1 0.828 0.003 . 2 . . . . 6 L HD1# . 21037 1 39 . 1 1 6 6 LEU HD21 H 1 0.707 0.003 . 2 . . . . 6 L HD2# . 21037 1 40 . 1 1 6 6 LEU HD22 H 1 0.707 0.003 . 2 . . . . 6 L HD2# . 21037 1 41 . 1 1 6 6 LEU HD23 H 1 0.707 0.003 . 2 . . . . 6 L HD2# . 21037 1 42 . 1 1 6 6 LEU HG H 1 1.456 0.005 . 1 . . . . 6 L HG . 21037 1 43 . 1 1 7 7 LEU H H 1 8.081 0.003 . 1 . . . . 7 L HN . 21037 1 44 . 1 1 7 7 LEU HA H 1 3.928 0.003 . 1 . . . . 7 L HA . 21037 1 45 . 1 1 7 7 LEU HB2 H 1 1.256 0.010 . 2 . . . . 7 L HB# . 21037 1 46 . 1 1 7 7 LEU HB3 H 1 1.256 0.010 . 2 . . . . 7 L HB# . 21037 1 47 . 1 1 7 7 LEU HD11 H 1 0.613 0.004 . 2 . . . . 7 L HD1# . 21037 1 48 . 1 1 7 7 LEU HD12 H 1 0.613 0.004 . 2 . . . . 7 L HD1# . 21037 1 49 . 1 1 7 7 LEU HD13 H 1 0.613 0.004 . 2 . . . . 7 L HD1# . 21037 1 50 . 1 1 7 7 LEU HD21 H 1 0.497 0.002 . 2 . . . . 7 L HD2# . 21037 1 51 . 1 1 7 7 LEU HD22 H 1 0.497 0.002 . 2 . . . . 7 L HD2# . 21037 1 52 . 1 1 7 7 LEU HD23 H 1 0.497 0.002 . 2 . . . . 7 L HD2# . 21037 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 21037 1 1 4 21037 1 1 5 21037 1 1 8 21037 1 1 9 21037 1 1 10 21037 1 stop_ save_