################################### # 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 bmse000906 _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 bmse000170' 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C9 C 13 56.8 1 C2 ssa32 bmse000906 1 2 1 1 1 C1 C 13 28.98 1 C6 ssa37 bmse000906 1 3 1 1 1 C3 C 13 34.1 1 C7 ssa38 bmse000906 1 4 1 1 1 C11 C 13 55.3 1 C11 ssa28 bmse000906 1 5 1 1 1 C7 C 13 41.39 1 C14 ssa30 bmse000906 1 6 1 1 1 C5 C 13 46.18 1 C17 ssa22 bmse000906 1 7 1 1 1 C6 C 13 46.18 1 C22 ssa17 bmse000906 1 8 1 1 1 C12 C 13 55.3 1 C28 ssa11 bmse000906 1 9 1 1 1 C8 C 13 41.39 1 C30 ssa14 bmse000906 1 10 1 1 1 C10 C 13 56.8 1 C32 ssa2 bmse000906 1 11 1 1 1 C2 C 13 28.98 1 C37 ssa6 bmse000906 1 12 1 1 1 C4 C 13 34.1 1 C38 ssa7 bmse000906 1 13 1 1 1 H57 H 1 3.77 1 H43 ssa65,54,55,58,59 bmse000906 1 14 1 1 1 H41 H 1 2.16 1 H45 ssa46,69,70 bmse000906 1 15 1 1 1 H42 H 1 2.16 1 H46 ssa45,69,70 bmse000906 1 16 1 1 1 H45 H 1 2.53 1 H47 ssa48,71,72 bmse000906 1 17 1 1 1 H46 H 1 2.53 1 H48 ssa47,71,72 bmse000906 1 18 1 1 1 H59 H 1 4.75 1 H50 ssa61 bmse000906 1 19 1 1 1 H53 H 1 3.14 1 H51 ssa52,63,64 bmse000906 1 20 1 1 1 H54 H 1 3.14 1 H52 ssa51,63,64 bmse000906 1 21 1 1 1 H49 H 1 3.77 1 H54 ssa55,58,59,43,65 bmse000906 1 22 1 1 1 H50 H 1 3.77 1 H55 ssa54,58,59 bmse000906 1 23 1 1 1 H51 H 1 3.77 1 H58 ssa54,55,59 bmse000906 1 24 1 1 1 H52 H 1 3.77 1 H59 ssa54,55,58 bmse000906 1 25 1 1 1 H60 H 1 4.75 1 H61 ssa50 bmse000906 1 26 1 1 1 H55 H 1 3.14 1 H63 ssa51,52,64 bmse000906 1 27 1 1 1 H56 H 1 3.14 1 H64 ssa51,52,63 bmse000906 1 28 1 1 1 H58 H 1 3.77 1 H65 ssa43,54,55,58,59 bmse000906 1 29 1 1 1 H43 H 1 2.16 1 H69 ssa45,46,70 bmse000906 1 30 1 1 1 H44 H 1 2.16 1 H70 ssa45,46,69 bmse000906 1 31 1 1 1 H47 H 1 2.53 1 H71 ssa47,48,72 bmse000906 1 32 1 1 1 H48 H 1 2.53 1 H72 ssa47,48,71 bmse000906 1 stop_ save_