################################### # 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 34566 _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' . . . 34566 1 2 '2D 1H-13C HSQC aliphatic' . . . 34566 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 30 30 VAL HG11 H 1 0.579 0.002 . 1 . . 20 . A 33 VAL HG11 . 34566 1 2 . 1 . 1 30 30 VAL HG12 H 1 0.579 0.002 . 1 . . 20 . A 33 VAL HG12 . 34566 1 3 . 1 . 1 30 30 VAL HG13 H 1 0.579 0.002 . 1 . . 20 . A 33 VAL HG13 . 34566 1 4 . 1 . 1 30 30 VAL HG21 H 1 -0.536 0.001 . 1 . . 16 . A 33 VAL HG21 . 34566 1 5 . 1 . 1 30 30 VAL HG22 H 1 -0.536 0.001 . 1 . . 16 . A 33 VAL HG22 . 34566 1 6 . 1 . 1 30 30 VAL HG23 H 1 -0.536 0.001 . 1 . . 16 . A 33 VAL HG23 . 34566 1 7 . 1 . 1 30 30 VAL CG1 C 13 19.438 0.001 . 1 . . 21 . A 33 VAL CG1 . 34566 1 8 . 1 . 1 30 30 VAL CG2 C 13 17.720 0.001 . 1 . . 17 . A 33 VAL CG2 . 34566 1 9 . 1 . 1 35 35 LEU HD11 H 1 -0.047 0.001 . 1 . . 24 . A 38 LEU HD11 . 34566 1 10 . 1 . 1 35 35 LEU HD12 H 1 -0.047 0.001 . 1 . . 24 . A 38 LEU HD12 . 34566 1 11 . 1 . 1 35 35 LEU HD13 H 1 -0.047 0.001 . 1 . . 24 . A 38 LEU HD13 . 34566 1 12 . 1 . 1 35 35 LEU HD21 H 1 0.471 0.001 . 1 . . 14 . A 38 LEU HD21 . 34566 1 13 . 1 . 1 35 35 LEU HD22 H 1 0.471 0.001 . 1 . . 14 . A 38 LEU HD22 . 34566 1 14 . 1 . 1 35 35 LEU HD23 H 1 0.471 0.001 . 1 . . 14 . A 38 LEU HD23 . 34566 1 15 . 1 . 1 35 35 LEU CD1 C 13 22.576 0.001 . 1 . . 25 . A 38 LEU CD1 . 34566 1 16 . 1 . 1 35 35 LEU CD2 C 13 18.769 0.001 . 1 . . 15 . A 38 LEU CD2 . 34566 1 17 . 1 . 1 37 37 LEU HD11 H 1 0.189 0.003 . 1 . . 26 . A 40 LEU HD11 . 34566 1 18 . 1 . 1 37 37 LEU HD12 H 1 0.189 0.003 . 1 . . 26 . A 40 LEU HD12 . 34566 1 19 . 1 . 1 37 37 LEU HD13 H 1 0.189 0.003 . 1 . . 26 . A 40 LEU HD13 . 34566 1 20 . 1 . 1 37 37 LEU HD21 H 1 0.750 0.004 . 1 . . 18 . A 40 LEU HD21 . 34566 1 21 . 1 . 1 37 37 LEU HD22 H 1 0.750 0.004 . 1 . . 18 . A 40 LEU HD22 . 34566 1 22 . 1 . 1 37 37 LEU HD23 H 1 0.750 0.004 . 1 . . 18 . A 40 LEU HD23 . 34566 1 23 . 1 . 1 37 37 LEU CD1 C 13 22.769 0.001 . 1 . . 27 . A 40 LEU CD1 . 34566 1 24 . 1 . 1 37 37 LEU CD2 C 13 18.038 0.001 . 1 . . 19 . A 40 LEU CD2 . 34566 1 25 . 1 . 1 89 89 VAL HG11 H 1 -0.268 0.001 . 1 . . 12 . A 92 VAL HG11 . 34566 1 26 . 1 . 1 89 89 VAL HG12 H 1 -0.268 0.001 . 1 . . 12 . A 92 VAL HG12 . 34566 1 27 . 1 . 1 89 89 VAL HG13 H 1 -0.268 0.001 . 1 . . 12 . A 92 VAL HG13 . 34566 1 28 . 1 . 1 89 89 VAL HG21 H 1 0.243 0.002 . 1 . . 22 . A 92 VAL HG21 . 34566 1 29 . 1 . 1 89 89 VAL HG22 H 1 0.243 0.002 . 1 . . 22 . A 92 VAL HG22 . 34566 1 30 . 1 . 1 89 89 VAL HG23 H 1 0.243 0.002 . 1 . . 22 . A 92 VAL HG23 . 34566 1 31 . 1 . 1 89 89 VAL CG1 C 13 20.056 0.001 . 1 . . 13 . A 92 VAL CG1 . 34566 1 32 . 1 . 1 89 89 VAL CG2 C 13 18.302 0.001 . 1 . . 23 . A 92 VAL CG2 . 34566 1 33 . 2 . 2 1 1 EAM H1 H 1 1.252 0.001 . 1 . . 1 . A 201 EAM H1 . 34566 1 34 . 2 . 2 1 1 EAM H1A H 1 1.252 0.001 . 1 . . 1 . A 201 EAM H1A . 34566 1 35 . 2 . 2 1 1 EAM H1B H 1 1.252 0.001 . 1 . . 1 . A 201 EAM H1B . 34566 1 36 . 2 . 2 1 1 EAM H21 H 1 2.004 0.001 . 1 . . 2 . A 201 EAM H21 . 34566 1 37 . 2 . 2 1 1 EAM H21A H 1 2.004 0.001 . 1 . . 2 . A 201 EAM H21A . 34566 1 38 . 2 . 2 1 1 EAM H21B H 1 2.004 0.001 . 1 . . 2 . A 201 EAM H21B . 34566 1 39 . 2 . 2 1 1 EAM H4 H 1 2.862 0.001 . 2 . . 3 . A 201 EAM H4 . 34566 1 40 . 2 . 2 1 1 EAM H2 H 1 3.318 0.001 . 2 . . 4 . A 201 EAM H2 . 34566 1 41 . 2 . 2 1 1 EAM H2A H 1 3.502 0.001 . 2 . . 5 . A 201 EAM H2A . 34566 1 42 . 2 . 2 1 1 EAM H4A H 1 4.470 0.002 . 2 . . 6 . A 201 EAM H4A . 34566 1 43 . 2 . 2 1 1 EAM H16 H 1 4.033 0.001 . 1 . . 7 . A 201 EAM H16 . 34566 1 44 . 2 . 2 1 1 EAM H16A H 1 4.033 0.001 . 1 . . 7 . A 201 EAM H16A . 34566 1 45 . 2 . 2 1 1 EAM H16B H 1 4.033 0.001 . 1 . . 7 . A 201 EAM H16B . 34566 1 46 . 2 . 2 1 1 EAM H5 H 1 4.245 0.001 . 1 . . 8 . A 201 EAM H5 . 34566 1 47 . 2 . 2 1 1 EAM H17 H 1 7.688 0.001 . 1 . . 9 . A 201 EAM H17 . 34566 1 48 . 2 . 2 1 1 EAM H18 H 1 7.358 0.002 . 1 . . 10 . A 201 EAM H18 . 34566 1 49 . 2 . 2 1 1 EAM H14 H 1 7.101 0.002 . 1 . . 11 . A 201 EAM H14 . 34566 1 stop_ save_