################################### # 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 bmse001102 _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 bmse001102 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001102 1 3 '1D 13C' 1 $sample_1 bmse001102 1 4 '1D DEPT90' 1 $sample_1 bmse001102 1 5 '1D DEPT135' 1 $sample_1 bmse001102 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001102 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001102 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001102 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001102 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 bmse001102 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 BMET001102 C13 C 13 24.6 4 bmse001102 1 2 4 1 1 1 BMET001102 C12 C 13 24.6 4 bmse001102 1 3 5 1 1 1 BMET001102 C14 C 13 24.6 4 bmse001102 1 4 6 1 1 1 BMET001102 C11 C 13 24.6 4 bmse001102 1 5 7 1 1 1 BMET001102 C15 C 13 24.6 4 bmse001102 1 6 8 1 1 1 BMET001102 C10 C 13 24.6 4 bmse001102 1 7 9 1 1 1 BMET001102 C16 C 13 24.6 4 bmse001102 1 8 10 1 1 1 BMET001102 C9 C 13 27.204 4 bmse001102 1 9 11 1 1 1 BMET001102 C5 C 13 24.6 4 bmse001102 1 10 12 1 1 1 BMET001102 C4 C 13 29.4 4 bmse001102 1 11 13 1 1 1 BMET001102 C6 C 13 27.232 4 bmse001102 1 12 14 1 1 1 BMET001102 C3 C 13 31.8 4 bmse001102 1 13 15 1 1 1 BMET001102 C8 C 13 129.856 4 bmse001102 1 14 16 1 1 1 BMET001102 C17 C 13 34.1128 1 bmse001102 1 15 17 1 1 1 BMET001102 C7 C 13 129.9447 4 bmse001102 1 16 18 1 1 1 BMET001102 C2 C 13 22.7 1 bmse001102 1 17 19 1 1 1 BMET001102 C1 C 13 14.1 1 bmse001102 1 18 20 1 1 1 BMET001102 C18 C 13 180.386 1 bmse001102 1 19 21 1 1 1 BMET001102 H54 H 1 1.28 4 bmse001102 1 20 22 1 1 1 BMET001102 H44 H 1 1.3 4 bmse001102 1 21 23 1 1 1 BMET001102 H45 H 1 1.64 4 bmse001102 1 22 24 1 1 1 BMET001102 H42 H 1 1.28 4 bmse001102 1 23 25 1 1 1 BMET001102 H43 H 1 1.28 4 bmse001102 1 24 26 1 1 1 BMET001102 H46 H 1 1.28 4 bmse001102 1 25 27 1 1 1 BMET001102 H47 H 1 1.28 4 bmse001102 1 26 28 1 1 1 BMET001102 H40 H 1 1.28 4 bmse001102 1 27 29 1 1 1 BMET001102 H41 H 1 1.28 4 bmse001102 1 28 30 1 1 1 BMET001102 H48 H 1 1.28 4 bmse001102 1 29 31 1 1 1 BMET001102 H49 H 1 1.28 4 bmse001102 1 30 32 1 1 1 BMET001102 H38 H 1 1.28 4 bmse001102 1 31 33 1 1 1 BMET001102 H39 H 1 1.28 4 bmse001102 1 32 34 1 1 1 BMET001102 H50 H 1 1.28 4 bmse001102 1 33 35 1 1 1 BMET001102 H51 H 1 2.03 1 bmse001102 1 34 36 1 1 1 BMET001102 H36 H 1 2.03 1 bmse001102 1 35 37 1 1 1 BMET001102 H37 H 1 1.28 4 bmse001102 1 36 38 1 1 1 BMET001102 H30 H 1 1.28 4 bmse001102 1 37 39 1 1 1 BMET001102 H31 H 1 1.28 4 bmse001102 1 38 40 1 1 1 BMET001102 H28 H 1 1.28 4 bmse001102 1 39 41 1 1 1 BMET001102 H29 H 1 2.03 1 bmse001102 1 40 42 1 1 1 BMET001102 H32 H 1 2.03 1 bmse001102 1 41 43 1 1 1 BMET001102 H33 H 1 1.28 4 bmse001102 1 42 44 1 1 1 BMET001102 H26 H 1 1.28 4 bmse001102 1 43 45 1 1 1 BMET001102 H27 H 1 5.29 4 bmse001102 1 44 46 1 1 1 BMET001102 H35 H 1 2.36 1 bmse001102 1 45 47 1 1 1 BMET001102 H52 H 1 2.36 1 bmse001102 1 46 48 1 1 1 BMET001102 H53 H 1 5.36 4 bmse001102 1 47 49 1 1 1 BMET001102 H34 H 1 1.3 1 bmse001102 1 48 50 1 1 1 BMET001102 H24 H 1 1.3 1 bmse001102 1 49 51 1 1 1 BMET001102 H25 H 1 0.89 1 bmse001102 1 50 52 1 1 1 BMET001102 H21 H 1 0.89 1 bmse001102 1 51 53 1 1 1 BMET001102 H23 H 1 0.89 1 bmse001102 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 bmse001102 1 1 2 bmse001102 1 1 3 bmse001102 1 1 4 bmse001102 1 1 5 bmse001102 1 1 6 bmse001102 1 1 7 bmse001102 1 1 9 bmse001102 1 1 10 bmse001102 1 1 12 bmse001102 1 2 8 bmse001102 1 2 11 bmse001102 1 3 13 bmse001102 1 3 15 bmse001102 1 4 19 bmse001102 1 4 20 bmse001102 1 4 21 bmse001102 1 4 22 bmse001102 1 4 23 bmse001102 1 4 24 bmse001102 1 4 25 bmse001102 1 4 26 bmse001102 1 4 27 bmse001102 1 4 28 bmse001102 1 4 29 bmse001102 1 4 30 bmse001102 1 4 31 bmse001102 1 4 32 bmse001102 1 4 35 bmse001102 1 4 36 bmse001102 1 4 37 bmse001102 1 4 38 bmse001102 1 4 41 bmse001102 1 4 42 bmse001102 1 5 43 bmse001102 1 5 46 bmse001102 1 stop_ save_