################################### # 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 bmse001115 _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 bmse001115 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001115 1 3 '1D 13C' 1 $sample_1 bmse001115 1 4 '1D DEPT90' 1 $sample_1 bmse001115 1 5 '1D DEPT135' 1 $sample_1 bmse001115 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001115 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001115 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001115 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001115 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 bmse001115 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 11 1 1 1 BMET001115 C14 C 13 59.3548 4 bmse001115 1 2 12 1 1 1 BMET001115 C3 C 13 54.2311 1 bmse001115 1 3 13 1 1 1 BMET001115 C4 C 13 54.2311 1 bmse001115 1 4 14 1 1 1 BMET001115 C5 C 13 54.2311 1 bmse001115 1 5 15 1 1 1 BMET001115 C15 C 13 66.2168 4 bmse001115 1 6 16 1 1 1 BMET001115 C18 C 13 70.5192 1 bmse001115 1 7 17 1 1 1 BMET001115 C17 C 13 62.9673 4 bmse001115 1 8 18 1 1 1 BMET001115 C16 C 13 63.3441 4 bmse001115 1 9 19 1 1 1 BMET001115 C11 C 13 31.2072 4 bmse001115 1 10 20 1 1 1 BMET001115 C9 C 13 24.53 4 bmse001115 1 11 21 1 1 1 BMET001115 C13 C 13 34.0604 4 bmse001115 1 12 22 1 1 1 BMET001115 C10 C 13 31.2505 4 bmse001115 1 13 23 1 1 1 BMET001115 C8 C 13 24.5986 4 bmse001115 1 14 24 1 1 1 BMET001115 C12 C 13 34.2435 4 bmse001115 1 15 25 1 1 1 BMET001115 C7 C 13 22.319 4 bmse001115 1 16 26 1 1 1 BMET001115 C20 C 13 173.2302 4 bmse001115 1 17 27 1 1 1 BMET001115 C6 C 13 22.319 4 bmse001115 1 18 28 1 1 1 BMET001115 C19 C 13 173.5989 4 bmse001115 1 19 29 1 1 1 BMET001115 C2 C 13 13.934 1 bmse001115 1 20 30 1 1 1 BMET001115 C1 C 13 13.934 1 bmse001115 1 21 31 1 1 1 BMET001115 H71 H 1 3.7524 4 bmse001115 1 22 32 1 1 1 BMET001115 H62 H 1 4.2734 4 bmse001115 1 23 33 1 1 1 BMET001115 H63 H 1 3.3356 1 bmse001115 1 24 34 1 1 1 BMET001115 H39 H 1 3.3356 1 bmse001115 1 25 35 1 1 1 BMET001115 H38 H 1 3.3356 1 bmse001115 1 26 36 1 1 1 BMET001115 H37 H 1 3.3356 1 bmse001115 1 27 37 1 1 1 BMET001115 H42 H 1 3.3356 1 bmse001115 1 28 38 1 1 1 BMET001115 H40 H 1 3.3356 1 bmse001115 1 29 39 1 1 1 BMET001115 H41 H 1 3.3356 1 bmse001115 1 30 40 1 1 1 BMET001115 H44 H 1 3.3356 1 bmse001115 1 31 41 1 1 1 BMET001115 H45 H 1 3.3356 1 bmse001115 1 32 42 1 1 1 BMET001115 H43 H 1 3.7524 4 bmse001115 1 33 43 1 1 1 BMET001115 H64 H 1 3.7524 4 bmse001115 1 34 44 1 1 1 BMET001115 H65 H 1 5.1851 1 bmse001115 1 35 45 1 1 1 BMET001115 H70 H 1 3.9087 4 bmse001115 1 36 46 1 1 1 BMET001115 H68 H 1 4.1171 4 bmse001115 1 37 47 1 1 1 BMET001115 H69 H 1 4.3776 4 bmse001115 1 38 48 1 1 1 BMET001115 H66 H 1 3.9087 4 bmse001115 1 39 49 1 1 1 BMET001115 H67 H 1 1.2776 1 bmse001115 1 40 50 1 1 1 BMET001115 H56 H 1 1.2776 1 bmse001115 1 41 51 1 1 1 BMET001115 H57 H 1 1.5642 1 bmse001115 1 42 52 1 1 1 BMET001115 H52 H 1 1.5642 1 bmse001115 1 43 53 1 1 1 BMET001115 H53 H 1 2.2805 1 bmse001115 1 44 54 1 1 1 BMET001115 H60 H 1 2.2805 1 bmse001115 1 45 55 1 1 1 BMET001115 H61 H 1 1.2776 1 bmse001115 1 46 56 1 1 1 BMET001115 H54 H 1 1.2776 1 bmse001115 1 47 57 1 1 1 BMET001115 H55 H 1 1.5642 1 bmse001115 1 48 58 1 1 1 BMET001115 H50 H 1 1.5642 1 bmse001115 1 49 59 1 1 1 BMET001115 H51 H 1 2.2805 1 bmse001115 1 50 60 1 1 1 BMET001115 H58 H 1 2.2805 1 bmse001115 1 51 61 1 1 1 BMET001115 H59 H 1 1.2895 1 bmse001115 1 52 62 1 1 1 BMET001115 H48 H 1 1.2895 1 bmse001115 1 53 63 1 1 1 BMET001115 H49 H 1 1.2895 1 bmse001115 1 54 64 1 1 1 BMET001115 H46 H 1 1.2895 1 bmse001115 1 55 66 1 1 1 BMET001115 H34 H 1 0.8738 1 bmse001115 1 56 67 1 1 1 BMET001115 H36 H 1 0.8738 1 bmse001115 1 57 68 1 1 1 BMET001115 H35 H 1 0.8738 1 bmse001115 1 58 69 1 1 1 BMET001115 H33 H 1 0.8738 1 bmse001115 1 59 70 1 1 1 BMET001115 H31 H 1 0.8738 1 bmse001115 1 60 71 1 1 1 BMET001115 H32 H 1 0.8738 1 bmse001115 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 bmse001115 1 1 5 bmse001115 1 2 7 bmse001115 1 2 8 bmse001115 1 3 9 bmse001115 1 3 12 bmse001115 1 4 10 bmse001115 1 4 13 bmse001115 1 5 11 bmse001115 1 5 14 bmse001115 1 6 15 bmse001115 1 6 17 bmse001115 1 7 16 bmse001115 1 7 18 bmse001115 1 8 21 bmse001115 1 8 22 bmse001115 1 8 32 bmse001115 1 8 33 bmse001115 1 9 35 bmse001115 1 9 36 bmse001115 1 9 37 bmse001115 1 9 38 bmse001115 1 stop_ save_