################################### # 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_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001145 _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_ref_set01 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 bmse001145 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001145 1 3 '1D 13C' 1 $sample_1 bmse001145 1 4 '1D DEPT90' 1 $sample_1 bmse001145 1 5 '1D DEPT135' 1 $sample_1 bmse001145 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001145 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001145 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001145 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001145 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_topspin bmse001145 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.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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 3 1 1 1 BMET001145 C4 C 13 29.0409 4 bmse001145 1 2 4 1 1 1 BMET001145 C3 C 13 29.4064 4 bmse001145 1 3 5 1 1 1 BMET001145 C5 C 13 27.014 4 bmse001145 1 4 6 1 1 1 BMET001145 C15 C 13 31.5875 4 bmse001145 1 5 7 1 1 1 BMET001145 C2 C 13 22.5919 1 bmse001145 1 6 8 1 1 1 BMET001145 C16 C 13 24.034 1 bmse001145 1 7 9 1 1 1 BMET001145 C14 C 13 27.3795 4 bmse001145 1 8 10 1 1 1 BMET001145 C17 C 13 33.8536 1 bmse001145 1 9 11 1 1 1 BMET001145 C6 C 13 128.2825 4 bmse001145 1 10 12 1 1 1 BMET001145 C1 C 13 14.0084 1 bmse001145 1 11 13 1 1 1 BMET001145 C13 C 13 128.2825 4 bmse001145 1 12 14 1 1 1 BMET001145 C7 C 13 129.5342 4 bmse001145 1 13 15 1 1 1 BMET001145 C8 C 13 25.5447 1 bmse001145 1 14 16 1 1 1 BMET001145 C12 C 13 129.5342 4 bmse001145 1 15 17 1 1 1 BMET001145 C11 C 13 25.5447 1 bmse001145 1 16 18 1 1 1 BMET001145 C9 C 13 130.5098 4 bmse001145 1 17 19 1 1 1 BMET001145 C10 C 13 130.5098 4 bmse001145 1 18 20 1 1 1 BMET001145 C18 C 13 179.9893 1 bmse001145 1 19 21 1 1 1 BMET001145 H50 H 1 1.2999 4 bmse001145 1 20 22 1 1 1 BMET001145 H28 H 1 1.2999 4 bmse001145 1 21 23 1 1 1 BMET001145 H29 H 1 1.3614 4 bmse001145 1 22 24 1 1 1 BMET001145 H26 H 1 1.3614 4 bmse001145 1 23 25 1 1 1 BMET001145 H27 H 1 2.0579 4 bmse001145 1 24 26 1 1 1 BMET001145 H30 H 1 2.1011 4 bmse001145 1 25 27 1 1 1 BMET001145 H31 H 1 1.4283 4 bmse001145 1 26 28 1 1 1 BMET001145 H44 H 1 1.4283 4 bmse001145 1 27 29 1 1 1 BMET001145 H45 H 1 1.3081 1 bmse001145 1 28 30 1 1 1 BMET001145 H24 H 1 1.3081 1 bmse001145 1 29 31 1 1 1 BMET001145 H25 H 1 1.666 1 bmse001145 1 30 32 1 1 1 BMET001145 H46 H 1 1.666 1 bmse001145 1 31 33 1 1 1 BMET001145 H47 H 1 2.0579 4 bmse001145 1 32 34 1 1 1 BMET001145 H42 H 1 2.0579 4 bmse001145 1 33 35 1 1 1 BMET001145 H43 H 1 2.3735 1 bmse001145 1 34 36 1 1 1 BMET001145 H48 H 1 2.3735 1 bmse001145 1 35 37 1 1 1 BMET001145 H49 H 1 5.3727 4 bmse001145 1 36 38 1 1 1 BMET001145 H32 H 1 0.8968 1 bmse001145 1 37 39 1 1 1 BMET001145 H23 H 1 0.8968 1 bmse001145 1 38 40 1 1 1 BMET001145 H22 H 1 0.8968 1 bmse001145 1 39 41 1 1 1 BMET001145 H21 H 1 5.3727 4 bmse001145 1 40 42 1 1 1 BMET001145 H41 H 1 5.3793 4 bmse001145 1 41 43 1 1 1 BMET001145 H33 H 1 2.8178 1 bmse001145 1 42 44 1 1 1 BMET001145 H34 H 1 2.8178 1 bmse001145 1 43 45 1 1 1 BMET001145 H35 H 1 5.3793 4 bmse001145 1 44 46 1 1 1 BMET001145 H40 H 1 2.8178 1 bmse001145 1 45 47 1 1 1 BMET001145 H38 H 1 2.8178 1 bmse001145 1 46 48 1 1 1 BMET001145 H39 H 1 5.3904 4 bmse001145 1 47 49 1 1 1 BMET001145 H36 H 1 5.3904 4 bmse001145 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 bmse001145 1 1 2 bmse001145 1 1 4 bmse001145 1 2 3 bmse001145 1 2 7 bmse001145 1 3 9 bmse001145 1 3 11 bmse001145 1 3 12 bmse001145 1 3 14 bmse001145 1 3 16 bmse001145 1 3 17 bmse001145 1 4 19 bmse001145 1 4 20 bmse001145 1 4 21 bmse001145 1 4 22 bmse001145 1 4 25 bmse001145 1 4 26 bmse001145 1 5 23 bmse001145 1 5 24 bmse001145 1 5 31 bmse001145 1 5 32 bmse001145 1 6 35 bmse001145 1 6 39 bmse001145 1 6 40 bmse001145 1 6 43 bmse001145 1 6 46 bmse001145 1 6 47 bmse001145 1 stop_ save_