################################### # 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 20072 _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 'HT4 is the only proton on the 1,2,3-triazole ring. In this case, the proton is located at C4.' _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' . . . 20072 1 2 '2D 1H-1H ROESY' . . . 20072 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 TRP H H 1 8.214 0.002 . 1 . . . . 1 TRP HN . 20072 1 2 . 1 1 1 1 TRP HA H 1 4.291 0.002 . 1 . . . . 1 TRP HA . 20072 1 3 . 1 1 1 1 TRP HB2 H 1 3.062 0.002 . 2 . . . . 1 TRP QB . 20072 1 4 . 1 1 1 1 TRP HB3 H 1 3.062 0.002 . 2 . . . . 1 TRP QB . 20072 1 5 . 1 1 2 2 UVR H H 1 8.355 0.002 . 1 . . . . 2 LEU HN . 20072 1 6 . 1 1 2 2 UVR HA H 1 5.188 0.007 . 1 . . . . 2 LEU HA . 20072 1 7 . 1 1 2 2 UVR HB2 H 1 1.52 0.267 . 2 . . . . 2 LEU QB . 20072 1 8 . 1 1 2 2 UVR HB3 H 1 1.52 0.267 . 2 . . . . 2 LEU QB . 20072 1 9 . 1 1 2 2 UVR HD11 H 1 0.807 0.005 . 2 . . . . 2 LEU QD1 . 20072 1 10 . 1 1 2 2 UVR HD12 H 1 0.807 0.005 . 2 . . . . 2 LEU QD1 . 20072 1 11 . 1 1 2 2 UVR HD13 H 1 0.807 0.005 . 2 . . . . 2 LEU QD1 . 20072 1 12 . 1 1 2 2 UVR HD21 H 1 0.894 0.01 . 2 . . . . 2 LEU QD2 . 20072 1 13 . 1 1 2 2 UVR HD22 H 1 0.894 0.01 . 2 . . . . 2 LEU QD2 . 20072 1 14 . 1 1 2 2 UVR HD23 H 1 0.894 0.01 . 2 . . . . 2 LEU QD2 . 20072 1 15 . 1 1 2 2 UVR HG H 1 1.594 0.004 . 1 . . . . 2 LEU HG . 20072 1 16 . 1 1 3 3 UVR HT4 H 1 7.582 0 . 1 . . . . 2 LEU HT4 . 20072 1 17 . 1 1 3 3 UVR HA H 1 5.674 0.01 . 1 . . . . 3 ALA HA . 20072 1 18 . 1 1 3 3 UVR HB1 H 1 1.885 0 . 1 . . . . 3 ALA QB . 20072 1 19 . 1 1 3 3 UVR HB2 H 1 1.885 0 . 1 . . . . 3 ALA QB . 20072 1 20 . 1 1 3 3 UVR HB3 H 1 1.885 0 . 1 . . . . 3 ALA QB . 20072 1 21 . 1 1 4 4 UVR HA H 1 3.713 0.004 . 1 . . . . 4 AOD HA . 20072 1 22 . 1 1 4 4 UVR HN H 1 8.661 0.002 . 1 . . . . 4 AOD HN . 20072 1 23 . 1 1 4 4 UVR HB2 H 1 1.6 0.037 . 2 . . . . 4 AOD QB . 20072 1 24 . 1 1 4 4 UVR HB3 H 1 1.6 0.037 . 2 . . . . 4 AOD QB . 20072 1 25 . 1 1 4 4 UVR HG2 H 1 1.118 0 . 2 . . . . 4 AOD QC . 20072 1 26 . 1 1 4 4 UVR HG3 H 1 1.118 0 . 2 . . . . 4 AOD QC . 20072 1 27 . 1 1 4 4 UVR HD2 H 1 0.931 0 . 2 . . . . 4 AOD QD . 20072 1 28 . 1 1 4 4 UVR HD3 H 1 0.931 0 . 2 . . . . 4 AOD QD . 20072 1 29 . 1 1 4 4 UVR HE2 H 1 1.107 0 . 2 . . . . 4 AOD QG . 20072 1 30 . 1 1 4 4 UVR HE3 H 1 1.107 0 . 2 . . . . 4 AOD QG . 20072 1 stop_ save_