################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000951 _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 $chem_shift_reference _Assigned_chem_shift_list.Details 'The chemical shift assignments have been taken from BMRB entry bmse000116' loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 41.482 4 C2 bmse000951 1 2 1 1 1 C4 C 13 39.292 4 C2 bmse000951 1 3 1 1 1 C1 C 13 26.624 4 C3 bmse000951 1 4 1 1 1 C1 C 13 26.581 4 C3 bmse000951 1 5 1 1 1 C1 C 13 25.495 4 C3 bmse000951 1 6 1 1 1 C2 C 13 26.624 4 C4 bmse000951 1 7 1 1 1 C2 C 13 26.581 4 C4 bmse000951 1 8 1 1 1 C2 C 13 25.495 4 C4 bmse000951 1 9 1 1 1 C6 C 13 49.722 4 C5 bmse000951 1 10 1 1 1 C6 C 13 47.228 4 C5 bmse000951 1 11 1 1 1 C7 C 13 49.722 4 C7 bmse000951 1 12 1 1 1 C7 C 13 47.228 4 C7 bmse000951 1 13 1 1 1 C3 C 13 26.624 4 C8 bmse000951 1 14 1 1 1 C3 C 13 26.581 4 C8 bmse000951 1 15 1 1 1 C3 C 13 25.495 4 C8 bmse000951 1 16 1 1 1 C5 C 13 41.482 4 C9 bmse000951 1 17 1 1 1 C5 C 13 39.292 4 C9 bmse000951 1 18 1 1 1 H17 H 1 3.104 4 H13 bmse000951 1 19 1 1 1 H17 H 1 3.044 4 H13 bmse000951 1 20 1 1 1 H18 H 1 3.104 4 H14 bmse000951 1 21 1 1 1 H18 H 1 3.044 4 H14 bmse000951 1 22 1 1 1 H11 H 1 2.100 4 H15 bmse000951 1 23 1 1 1 H11 H 1 1.777 4 H15 bmse000951 1 24 1 1 1 H12 H 1 2.100 4 H16 bmse000951 1 25 1 1 1 H12 H 1 1.777 4 H16 bmse000951 1 26 1 1 1 H13 H 1 2.100 4 H17 bmse000951 1 27 1 1 1 H13 H 1 1.777 4 H17 bmse000951 1 28 1 1 1 H14 H 1 2.100 4 H18 bmse000951 1 29 1 1 1 H14 H 1 1.777 4 H18 bmse000951 1 30 1 1 1 H21 H 1 3.104 4 H19 bmse000951 1 31 1 1 1 H21 H 1 3.149 4 H19 bmse000951 1 32 1 1 1 H22 H 1 3.104 4 H20 bmse000951 1 33 1 1 1 H22 H 1 3.149 4 H20 bmse000951 1 34 1 1 1 H23 H 1 3.104 4 H22 bmse000951 1 35 1 1 1 H23 H 1 3.149 4 H22 bmse000951 1 36 1 1 1 H24 H 1 3.104 4 H23 bmse000951 1 37 1 1 1 H24 H 1 3.149 4 H23 bmse000951 1 38 1 1 1 H15 H 1 2.100 4 H24 bmse000951 1 39 1 1 1 H15 H 1 1.777 4 H24 bmse000951 1 40 1 1 1 H16 H 1 2.100 4 H25 bmse000951 1 41 1 1 1 H16 H 1 1.777 4 H25 bmse000951 1 42 1 1 1 H19 H 1 3.104 4 H26 bmse000951 1 43 1 1 1 H19 H 1 3.044 4 H26 bmse000951 1 44 1 1 1 H20 H 1 3.104 4 H27 bmse000951 1 45 1 1 1 H20 H 1 3.044 4 H27 bmse000951 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 1 bmse000951 1 1 16 bmse000951 1 2 2 bmse000951 1 2 17 bmse000951 1 3 3 bmse000951 1 3 6 bmse000951 1 3 13 bmse000951 1 4 4 bmse000951 1 4 7 bmse000951 1 4 14 bmse000951 1 5 5 bmse000951 1 5 8 bmse000951 1 5 15 bmse000951 1 6 9 bmse000951 1 6 11 bmse000951 1 7 10 bmse000951 1 7 12 bmse000951 1 8 18 bmse000951 1 8 20 bmse000951 1 8 30 bmse000951 1 8 32 bmse000951 1 8 34 bmse000951 1 8 36 bmse000951 1 8 42 bmse000951 1 8 44 bmse000951 1 9 19 bmse000951 1 9 21 bmse000951 1 9 43 bmse000951 1 9 45 bmse000951 1 10 22 bmse000951 1 10 24 bmse000951 1 10 26 bmse000951 1 10 28 bmse000951 1 10 38 bmse000951 1 10 40 bmse000951 1 11 23 bmse000951 1 11 25 bmse000951 1 11 27 bmse000951 1 11 29 bmse000951 1 11 39 bmse000951 1 11 41 bmse000951 1 12 31 bmse000951 1 12 33 bmse000951 1 12 35 bmse000951 1 12 37 bmse000951 1 stop_ save_