################################### # 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 bmse001130 _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 bmse001130 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001130 1 3 '1D 13C' 1 $sample_1 bmse001130 1 4 '1D DEPT90' 1 $sample_1 bmse001130 1 5 '1D DEPT135' 1 $sample_1 bmse001130 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001130 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001130 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001130 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001130 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 bmse001130 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 10 1 1 1 BMET001130 C11 C 13 61.5215 4 bmse001130 1 2 11 1 1 1 BMET001130 C12 C 13 62.8138 4 bmse001130 1 3 12 1 1 1 BMET001130 C8 C 13 64.4753 4 bmse001130 1 4 13 1 1 1 BMET001130 C10 C 13 68.6615 4 bmse001130 1 5 14 1 1 1 BMET001130 C7 C 13 69.0811 4 bmse001130 1 6 15 1 1 1 BMET001130 C9 C 13 72.8039 4 bmse001130 1 7 16 1 1 1 BMET001130 C14 C 13 94.4729 1 bmse001130 1 8 17 1 1 1 BMET001130 C13 C 13 96.2956 1 bmse001130 1 9 18 1 1 1 BMET001130 C6 C 13 96.2404 1 bmse001130 1 10 19 1 1 1 BMET001130 C5 C 13 71.2336 1 bmse001130 1 11 20 1 1 1 BMET001130 C4 C 13 44.244 1 bmse001130 1 12 21 1 1 1 BMET001130 C3 C 13 33.2728 4 bmse001130 1 13 22 1 1 1 BMET001130 C2 C 13 33.7055 4 bmse001130 1 14 23 1 1 1 BMET001130 C1 C 13 22.3576 1 bmse001130 1 15 24 1 1 1 BMET001130 H46 H 1 3.2033 4 bmse001130 1 16 25 1 1 1 BMET001130 H45 H 1 3.4237 4 bmse001130 1 17 26 1 1 1 BMET001130 H47 H 1 3.9768 4 bmse001130 1 18 27 1 1 1 BMET001130 H44 H 1 4.0131 4 bmse001130 1 19 28 1 1 1 BMET001130 H43 H 1 4.3231 4 bmse001130 1 20 29 1 1 1 BMET001130 H40 H 1 4.737 4 bmse001130 1 21 30 1 1 1 BMET001130 H41 H 1 4.8483 1 bmse001130 1 22 33 1 1 1 BMET001130 H36 H 1 3.978 1 bmse001130 1 23 34 1 1 1 BMET001130 H38 H 1 1.85 1 bmse001130 1 24 35 1 1 1 BMET001130 H42 H 1 1.85 1 bmse001130 1 25 39 1 1 1 BMET001130 H30 H 1 2.7806 4 bmse001130 1 26 40 1 1 1 BMET001130 H31 H 1 2.7806 4 bmse001130 1 27 41 1 1 1 BMET001130 H32 H 1 2.7806 4 bmse001130 1 28 42 1 1 1 BMET001130 H29 H 1 2.8064 4 bmse001130 1 29 43 1 1 1 BMET001130 H28 H 1 2.8064 4 bmse001130 1 30 44 1 1 1 BMET001130 H27 H 1 2.8064 4 bmse001130 1 31 45 1 1 1 BMET001130 H26 H 1 1.2448 1 bmse001130 1 32 46 1 1 1 BMET001130 H24 H 1 1.2448 1 bmse001130 1 33 47 1 1 1 BMET001130 H25 H 1 1.2448 1 bmse001130 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 bmse001130 1 1 2 bmse001130 1 1 3 bmse001130 1 1 4 bmse001130 1 1 5 bmse001130 1 1 6 bmse001130 1 2 12 bmse001130 1 2 13 bmse001130 1 3 15 bmse001130 1 3 16 bmse001130 1 3 17 bmse001130 1 3 18 bmse001130 1 3 19 bmse001130 1 3 20 bmse001130 1 4 25 bmse001130 1 4 26 bmse001130 1 4 27 bmse001130 1 4 28 bmse001130 1 4 29 bmse001130 1 4 30 bmse001130 1 stop_ save_