################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6792 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.1 _Assigned_chem_shift_list.Chem_shift_13C_err 1.0 _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 'List of all 1H and 13C chemical shifts found in this study (for AST8)' _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 3 NOESY 1 $AST8 isotropic 6792 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 GLY HA2 H 1 3.948 0.01 . . . . . . 1 GLY HA1 . 6792 1 2 . 1 1 1 1 GLY HA3 H 1 3.924 0.01 . . . . . . 1 GLY HA2 . 6792 1 3 . 1 1 1 1 GLY CA C 13 43.391 1 . . . . . . 1 GLY CA . 6792 1 4 . 1 1 2 2 GLY H H 1 8.462 0.01 . . . . . . 2 GLY HN . 6792 1 5 . 1 1 2 2 GLY HA2 H 1 4.082 0.01 . . . . . . 2 GLY HA1 . 6792 1 6 . 1 1 2 2 GLY HA3 H 1 4.075 0.01 . . . . . . 2 GLY HA2 . 6792 1 7 . 1 1 2 2 GLY CA C 13 45.493 1 . . . . . . 2 GLY CA . 6792 1 8 . 1 1 3 3 SER H H 1 8.215 0.01 . . . . . . 3 SER HN . 6792 1 9 . 1 1 3 3 SER HA H 1 4.469 0.01 . . . . . . 3 SER HA . 6792 1 10 . 1 1 3 3 SER HB2 H 1 3.884 0.01 . . . . . . 3 SER HB2 . 6792 1 11 . 1 1 3 3 SER HB3 H 1 3.884 0.01 . . . . . . 3 SER HB3 . 6792 1 12 . 1 1 3 3 SER CA C 13 58.866 1 . . . . . . 3 SER CA . 6792 1 13 . 1 1 3 3 SER CB C 13 63.933 1 . . . . . . 3 SER CB . 6792 1 14 . 1 1 4 4 LEU H H 1 8.239 0.01 . . . . . . 4 LEU HN . 6792 1 15 . 1 1 4 4 LEU HA H 1 4.201 0.01 . . . . . . 4 LEU HA . 6792 1 16 . 1 1 4 4 LEU HB2 H 1 1.617 0.01 . . . . . . 4 LEU HB2 . 6792 1 17 . 1 1 4 4 LEU HB3 H 1 1.624 0.01 . . . . . . 4 LEU HB3 . 6792 1 18 . 1 1 4 4 LEU HG H 1 1.449 0.01 . . . . . . 4 LEU HG . 6792 1 19 . 1 1 4 4 LEU HD11 H 1 0.904 0.01 . . . . . . 4 LEU HD11 . 6792 1 20 . 1 1 4 4 LEU HD12 H 1 0.904 0.01 . . . . . . 4 LEU HD11 . 6792 1 21 . 1 1 4 4 LEU HD13 H 1 0.904 0.01 . . . . . . 4 LEU HD11 . 6792 1 22 . 1 1 4 4 LEU HD21 H 1 0.839 0.01 . . . . . . 4 LEU HD21 . 6792 1 23 . 1 1 4 4 LEU HD22 H 1 0.839 0.01 . . . . . . 4 LEU HD21 . 6792 1 24 . 1 1 4 4 LEU HD23 H 1 0.839 0.01 . . . . . . 4 LEU HD21 . 6792 1 25 . 1 1 4 4 LEU CA C 13 56.621 1 . . . . . . 4 LEU CA . 6792 1 26 . 1 1 4 4 LEU CB C 13 42.210 1 . . . . . . 4 LEU CB . 6792 1 27 . 1 1 4 4 LEU CG C 13 27.225 1 . . . . . . 4 LEU CG . 6792 1 28 . 1 1 4 4 LEU CD1 C 13 25.082 1 . . . . . . 4 LEU CD1 . 6792 1 29 . 1 1 4 4 LEU CD2 C 13 24.066 1 . . . . . . 4 LEU CD2 . 6792 1 30 . 1 1 5 5 TYR H H 1 7.706 0.01 . . . . . . 5 TYR HN . 6792 1 31 . 1 1 5 5 TYR HA H 1 4.427 0.01 . . . . . . 5 TYR HA . 6792 1 32 . 1 1 5 5 TYR HB2 H 1 2.888 0.01 . . . . . . 5 TYR HB2 . 6792 1 33 . 1 1 5 5 TYR HB3 H 1 2.889 0.01 . . . . . . 5 TYR HB3 . 6792 1 34 . 1 1 5 5 TYR HD1 H 1 6.996 0.01 . . . . . . 5 TYR HD1 . 6792 1 35 . 1 1 5 5 TYR HD2 H 1 6.996 0.01 . . . . . . 5 TYR HD2 . 6792 1 36 . 1 1 5 5 TYR HE1 H 1 6.766 0.01 . . . . . . 5 TYR HE1 . 6792 1 37 . 1 1 5 5 TYR HE2 H 1 6.767 0.01 . . . . . . 5 TYR HE2 . 6792 1 38 . 1 1 5 5 TYR CA C 13 58.391 1 . . . . . . 5 TYR CA . 6792 1 39 . 1 1 5 5 TYR CB C 13 39.021 1 . . . . . . 5 TYR CB . 6792 1 40 . 1 1 5 5 TYR CD1 C 13 133.142 1 . . . . . . 5 TYR CD1 . 6792 1 41 . 1 1 5 5 TYR CD2 C 13 133.142 1 . . . . . . 5 TYR CD2 . 6792 1 42 . 1 1 6 6 SER H H 1 7.734 0.01 . . . . . . 6 SER HN . 6792 1 43 . 1 1 6 6 SER HA H 1 4.362 0.01 . . . . . . 6 SER HA . 6792 1 44 . 1 1 6 6 SER HB2 H 1 3.756 0.01 . . . . . . 6 SER HB2 . 6792 1 45 . 1 1 6 6 SER HB3 H 1 3.707 0.01 . . . . . . 6 SER HB3 . 6792 1 46 . 1 1 6 6 SER CA C 13 58.536 1 . . . . . . 6 SER CA . 6792 1 47 . 1 1 6 6 SER CB C 13 63.573 1 . . . . . . 6 SER CB . 6792 1 48 . 1 1 7 7 PHE H H 1 7.840 0.01 . . . . . . 7 PHE HN . 6792 1 49 . 1 1 7 7 PHE HA H 1 4.547 0.01 . . . . . . 7 PHE HA . 6792 1 50 . 1 1 7 7 PHE HB2 H 1 3.081 0.01 . . . . . . 7 PHE HB2 . 6792 1 51 . 1 1 7 7 PHE HB3 H 1 3.245 0.01 . . . . . . 7 PHE HB3 . 6792 1 52 . 1 1 7 7 PHE HD1 H 1 7.293 0.01 . . . . . . 7 PHE HD1 . 6792 1 53 . 1 1 7 7 PHE HD2 H 1 7.292 0.01 . . . . . . 7 PHE HD2 . 6792 1 54 . 1 1 7 7 PHE HE1 H 1 7.173 0.01 . . . . . . 7 PHE HE1 . 6792 1 55 . 1 1 7 7 PHE HE2 H 1 7.173 0.01 . . . . . . 7 PHE HE2 . 6792 1 56 . 1 1 7 7 PHE CA C 13 58.474 1 . . . . . . 7 PHE CA . 6792 1 57 . 1 1 7 7 PHE CB C 13 39.564 1 . . . . . . 7 PHE CB . 6792 1 58 . 1 1 7 7 PHE CD1 C 13 131.978 1 . . . . . . 7 PHE CD1 . 6792 1 59 . 1 1 7 7 PHE CD2 C 13 131.987 1 . . . . . . 7 PHE CD2 . 6792 1 60 . 1 1 7 7 PHE CE1 C 13 129.589 1 . . . . . . 7 PHE CE1 . 6792 1 61 . 1 1 7 7 PHE CE2 C 13 131.299 1 . . . . . . 7 PHE CE2 . 6792 1 62 . 1 1 8 8 GLY H H 1 8.076 0.01 . . . . . . 8 GLY HN . 6792 1 63 . 1 1 8 8 GLY HA2 H 1 3.903 0.01 . . . . . . 8 GLY HA1 . 6792 1 64 . 1 1 8 8 GLY HA3 H 1 3.898 0.01 . . . . . . 8 GLY HA2 . 6792 1 65 . 1 1 8 8 GLY CA C 13 45.844 1 . . . . . . 8 GLY CA . 6792 1 66 . 1 1 9 9 LEU H H 1 7.693 0.01 . . . . . . 9 LEU HN . 6792 1 67 . 1 1 9 9 LEU HA H 1 4.296 0.01 . . . . . . 9 LEU HA . 6792 1 68 . 1 1 9 9 LEU HB2 H 1 1.705 0.01 . . . . . . 9 LEU HB2 . 6792 1 69 . 1 1 9 9 LEU HB3 H 1 1.699 0.01 . . . . . . 9 LEU HB3 . 6792 1 70 . 1 1 9 9 LEU HG H 1 1.560 0.01 . . . . . . 9 LEU HG . 6792 1 71 . 1 1 9 9 LEU HD11 H 1 0.934 0.01 . . . . . . 9 LEU HD11 . 6792 1 72 . 1 1 9 9 LEU HD12 H 1 0.934 0.01 . . . . . . 9 LEU HD11 . 6792 1 73 . 1 1 9 9 LEU HD13 H 1 0.934 0.01 . . . . . . 9 LEU HD11 . 6792 1 74 . 1 1 9 9 LEU HD21 H 1 0.892 0.01 . . . . . . 9 LEU HD21 . 6792 1 75 . 1 1 9 9 LEU HD22 H 1 0.892 0.01 . . . . . . 9 LEU HD21 . 6792 1 76 . 1 1 9 9 LEU HD23 H 1 0.892 0.01 . . . . . . 9 LEU HD21 . 6792 1 77 . 1 1 9 9 LEU CA C 13 55.004 1 . . . . . . 9 LEU CA . 6792 1 78 . 1 1 9 9 LEU CB C 13 42.820 1 . . . . . . 9 LEU CB . 6792 1 79 . 1 1 9 9 LEU CG C 13 27.266 1 . . . . . . 9 LEU CG . 6792 1 80 . 1 1 9 9 LEU CD1 C 13 25.554 1 . . . . . . 9 LEU CD1 . 6792 1 81 . 1 1 9 9 LEU CD2 C 13 23.536 1 . . . . . . 9 LEU CD2 . 6792 1 stop_ save_