################################### # 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 bmse000056 _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 loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000056 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000056 1 3 '1D 13C' 1 $sample_1 bmse000056 1 4 '1D DEPT90' 1 $sample_1 bmse000056 1 5 '1D DEPT135' 1 $sample_1 bmse000056 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000056 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 bmse000056 1 stop_ 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 C5 C 13 56.782 6 C1 'Theoretical calculations used for assignment on 55.915' bmse000056 1 2 1 1 1 C7 C 13 74.753 6 C2 ? bmse000056 1 3 1 1 1 C8 C 13 95.825 6 C3 'Theoretical calculations used for assignment on 95.825' bmse000056 1 4 1 1 1 C6 C 13 69.462 6 C5 ? bmse000056 1 5 1 1 1 C3 C 13 178.428 6 C9 ? bmse000056 1 6 1 1 1 C4 C 13 79.04 6 C10 ? bmse000056 1 7 1 1 1 C1 C 13 24.747 6 C12 ? bmse000056 1 8 1 1 1 C2 C 13 63.076 1 C14 'two carbon peaks on top of one another' bmse000056 1 9 1 1 1 H22 H 1 4.440 6 H16 ? bmse000056 1 10 1 1 1 H24 H 1 4.041 6 H17 ? bmse000056 1 11 1 1 1 H25 H 1 5.115 6 H18 ? bmse000056 1 12 1 1 1 H23 H 1 3.618 6 H20 ? bmse000056 1 13 1 1 1 H21 H 1 3.853 6 H23 ? bmse000056 1 14 1 1 1 H16 H 1 2.085 6 H25 ? bmse000056 1 15 1 1 1 H18 H 1 2.046 6 H26 ? bmse000056 1 16 1 1 1 H17 H 1 2.085 6 H27 ? bmse000056 1 17 1 1 1 H19 H 1 3.868 6 H28 ? bmse000056 1 18 1 1 1 H20 H 1 3.838 6 H29 ? bmse000056 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 3 bmse000056 1 2 13 bmse000056 1 3 12 bmse000056 1 4 1 bmse000056 1 5 11 bmse000056 1 6 2 bmse000056 1 7 17 bmse000056 1 7 18 bmse000056 1 8 4 bmse000056 1 9 14 bmse000056 1 9 15 bmse000056 1 9 16 bmse000056 1 10 7 bmse000056 1 11 6 bmse000056 1 12 5 bmse000056 1 13 9 bmse000056 1 14 10 bmse000056 1 stop_ save_