################################### # 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 bmse001123 _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 bmse001123 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001123 1 3 '1D 13C' 1 $sample_1 bmse001123 1 4 '1D DEPT90' 1 $sample_1 bmse001123 1 5 '1D DEPT135' 1 $sample_1 bmse001123 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001123 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001123 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001123 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001123 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 bmse001123 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 2 1 1 1 BMET001123 C2 C 13 32.0627 4 bmse001123 1 2 3 1 1 1 BMET001123 C3 C 13 37.0867 4 bmse001123 1 3 4 1 1 1 BMET001123 C4 C 13 32.5215 4 bmse001123 1 4 5 1 1 1 BMET001123 C5 C 13 24.4216 4 bmse001123 1 5 6 1 1 1 BMET001123 C6 C 13 37.1002 4 bmse001123 1 6 7 1 1 1 BMET001123 C7 C 13 37.0867 4 bmse001123 1 7 8 1 1 1 BMET001123 C8 C 13 37.0867 4 bmse001123 1 8 9 1 1 1 BMET001123 C9 C 13 23.2623 4 bmse001123 1 9 10 1 1 1 BMET001123 C10 C 13 39.177 1 bmse001123 1 10 11 1 1 1 BMET001123 C11 C 13 19.5527 1 bmse001123 1 11 12 1 1 1 BMET001123 C12 C 13 23.2623 4 bmse001123 1 12 13 1 1 1 BMET001123 C13 C 13 19.5527 1 bmse001123 1 13 14 1 1 1 BMET001123 C14 C 13 28.0539 1 bmse001123 1 14 15 1 1 1 BMET001123 C15 C 13 39.7704 1 bmse001123 1 15 16 1 1 1 BMET001123 C16 C 13 22.7319 1 bmse001123 1 16 17 1 1 1 BMET001123 C17 C 13 22.7319 1 bmse001123 1 17 18 1 1 1 BMET001123 C18 C 13 140.2921 1 bmse001123 1 18 19 1 1 1 BMET001123 C19 C 13 16.1522 1 bmse001123 1 19 20 1 1 1 BMET001123 C20 C 13 123.0867 1 bmse001123 1 20 21 1 1 1 BMET001123 C21 C 13 59.2352 1 bmse001123 1 21 22 1 1 1 BMET001123 H22 H 1 1.3862 4 bmse001123 1 22 23 1 1 1 BMET001123 H23 H 1 1.0729 4 bmse001123 1 23 24 1 1 1 BMET001123 H24 H 1 1.2525 4 bmse001123 1 24 25 1 1 1 BMET001123 H25 H 1 2.0533 4 bmse001123 1 25 26 1 1 1 BMET001123 H26 H 1 1.2584 4 bmse001123 1 26 27 1 1 1 BMET001123 H27 H 1 1.2584 4 bmse001123 1 27 28 1 1 1 BMET001123 H28 H 1 1.0729 4 bmse001123 1 28 29 1 1 1 BMET001123 H29 H 1 1.0729 4 bmse001123 1 29 30 1 1 1 BMET001123 H30 H 1 1.0729 4 bmse001123 1 30 31 1 1 1 BMET001123 H31 H 1 1.0729 4 bmse001123 1 31 32 1 1 1 BMET001123 H32 H 1 1.0729 4 bmse001123 1 32 33 1 1 1 BMET001123 H33 H 1 1.0729 4 bmse001123 1 33 34 1 1 1 BMET001123 H34 H 1 1.2584 4 bmse001123 1 34 35 1 1 1 BMET001123 H35 H 1 1.7411 4 bmse001123 1 35 36 1 1 1 BMET001123 H36 H 1 1.1417 1 bmse001123 1 36 37 1 1 1 BMET001123 H37 H 1 1.1417 1 bmse001123 1 37 38 1 1 1 BMET001123 H38 H 1 0.8525 1 bmse001123 1 38 39 1 1 1 BMET001123 H39 H 1 0.8525 1 bmse001123 1 39 40 1 1 1 BMET001123 H40 H 1 0.8525 1 bmse001123 1 40 41 1 1 1 BMET001123 H41 H 1 1.7411 4 bmse001123 1 41 42 1 1 1 BMET001123 H42 H 1 1.7411 4 bmse001123 1 42 43 1 1 1 BMET001123 H43 H 1 0.8525 1 bmse001123 1 43 44 1 1 1 BMET001123 H44 H 1 0.8525 1 bmse001123 1 44 45 1 1 1 BMET001123 H45 H 1 0.8525 1 bmse001123 1 45 46 1 1 1 BMET001123 H46 H 1 1.078 1 bmse001123 1 46 47 1 1 1 BMET001123 H47 H 1 1.9907 1 bmse001123 1 47 48 1 1 1 BMET001123 H48 H 1 1.9907 1 bmse001123 1 48 49 1 1 1 BMET001123 H49 H 1 0.875 1 bmse001123 1 49 50 1 1 1 BMET001123 H50 H 1 0.875 1 bmse001123 1 50 51 1 1 1 BMET001123 H51 H 1 0.875 1 bmse001123 1 51 52 1 1 1 BMET001123 H52 H 1 0.875 1 bmse001123 1 52 53 1 1 1 BMET001123 H53 H 1 0.875 1 bmse001123 1 53 54 1 1 1 BMET001123 H54 H 1 0.875 1 bmse001123 1 54 55 1 1 1 BMET001123 H55 H 1 1.6734 1 bmse001123 1 55 56 1 1 1 BMET001123 H56 H 1 1.6734 1 bmse001123 1 56 57 1 1 1 BMET001123 H57 H 1 1.6734 1 bmse001123 1 57 58 1 1 1 BMET001123 H58 H 1 5.4091 1 bmse001123 1 58 59 1 1 1 BMET001123 H59 H 1 4.1427 1 bmse001123 1 59 60 1 1 1 BMET001123 H60 H 1 4.1427 1 bmse001123 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 bmse001123 1 1 3 bmse001123 1 2 2 bmse001123 1 2 5 bmse001123 1 2 6 bmse001123 1 2 7 bmse001123 1 3 4 bmse001123 1 3 8 bmse001123 1 3 11 bmse001123 1 4 21 bmse001123 1 4 24 bmse001123 1 5 22 bmse001123 1 5 23 bmse001123 1 5 27 bmse001123 1 5 28 bmse001123 1 5 29 bmse001123 1 5 30 bmse001123 1 5 31 bmse001123 1 5 32 bmse001123 1 6 25 bmse001123 1 6 26 bmse001123 1 6 33 bmse001123 1 6 34 bmse001123 1 6 40 bmse001123 1 6 41 bmse001123 1 stop_ save_