################################### # 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 bmse001163 _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 bmse001163 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001163 1 3 '1D 13C' 1 $sample_1 bmse001163 1 4 '1D DEPT90' 1 $sample_1 bmse001163 1 5 '1D DEPT135' 1 $sample_1 bmse001163 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001163 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001163 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001163 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001163 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 bmse001163 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 4 1 1 1 BMET001163 C10 C 13 29.4621 4 bmse001163 1 2 5 1 1 1 BMET001163 C11 C 13 29.4621 4 bmse001163 1 3 6 1 1 1 BMET001163 C9 C 13 29.4621 4 bmse001163 1 4 7 1 1 1 BMET001163 C12 C 13 29.4621 4 bmse001163 1 5 8 1 1 1 BMET001163 C8 C 13 29.4621 4 bmse001163 1 6 9 1 1 1 BMET001163 C13 C 13 29.4621 4 bmse001163 1 7 10 1 1 1 BMET001163 C7 C 13 29.4621 4 bmse001163 1 8 11 1 1 1 BMET001163 C14 C 13 31.8598 4 bmse001163 1 9 12 1 1 1 BMET001163 C6 C 13 29.4621 4 bmse001163 1 10 13 1 1 1 BMET001163 C15 C 13 29.4621 4 bmse001163 1 11 14 1 1 1 BMET001163 C5 C 13 29.4621 4 bmse001163 1 12 15 1 1 1 BMET001163 C4 C 13 29.4621 4 bmse001163 1 13 16 1 1 1 BMET001163 C16 C 13 25.9805 1 bmse001163 1 14 17 1 1 1 BMET001163 C3 C 13 29.4621 4 bmse001163 1 15 18 1 1 1 BMET001163 C17 C 13 29.4292 1 bmse001163 1 16 19 1 1 1 BMET001163 C2 C 13 22.6631 1 bmse001163 1 17 20 1 1 1 BMET001163 C18 C 13 71.6996 1 bmse001163 1 18 21 1 1 1 BMET001163 C1 C 13 14.1234 1 bmse001163 1 19 22 1 1 1 BMET001163 C20 C 13 72.3679 1 bmse001163 1 20 23 1 1 1 BMET001163 C21 C 13 70.2337 1 bmse001163 1 21 24 1 1 1 BMET001163 C19 C 13 64.2873 1 bmse001163 1 22 25 1 1 1 BMET001163 H68 H 1 1.2589 4 bmse001163 1 23 26 1 1 1 BMET001163 H67 H 1 1.2651 4 bmse001163 1 24 27 1 1 1 BMET001163 H44 H 1 1.2589 4 bmse001163 1 25 28 1 1 1 BMET001163 H45 H 1 1.2589 4 bmse001163 1 26 29 1 1 1 BMET001163 H46 H 1 1.2589 4 bmse001163 1 27 30 1 1 1 BMET001163 H47 H 1 1.2589 4 bmse001163 1 28 31 1 1 1 BMET001163 H42 H 1 1.2589 4 bmse001163 1 29 32 1 1 1 BMET001163 H43 H 1 1.2589 4 bmse001163 1 30 33 1 1 1 BMET001163 H48 H 1 1.2589 4 bmse001163 1 31 34 1 1 1 BMET001163 H49 H 1 1.2589 4 bmse001163 1 32 35 1 1 1 BMET001163 H40 H 1 1.2589 4 bmse001163 1 33 36 1 1 1 BMET001163 H41 H 1 1.2589 4 bmse001163 1 34 37 1 1 1 BMET001163 H50 H 1 1.2589 4 bmse001163 1 35 38 1 1 1 BMET001163 H51 H 1 1.2589 4 bmse001163 1 36 39 1 1 1 BMET001163 H38 H 1 1.2589 4 bmse001163 1 37 40 1 1 1 BMET001163 H39 H 1 1.2589 4 bmse001163 1 38 41 1 1 1 BMET001163 H52 H 1 1.2589 4 bmse001163 1 39 42 1 1 1 BMET001163 H53 H 1 1.2589 4 bmse001163 1 40 43 1 1 1 BMET001163 H36 H 1 1.2589 4 bmse001163 1 41 44 1 1 1 BMET001163 H37 H 1 1.2589 4 bmse001163 1 42 45 1 1 1 BMET001163 H54 H 1 1.2589 4 bmse001163 1 43 46 1 1 1 BMET001163 H55 H 1 1.2589 4 bmse001163 1 44 47 1 1 1 BMET001163 H34 H 1 1.2589 4 bmse001163 1 45 48 1 1 1 BMET001163 H35 H 1 1.2589 4 bmse001163 1 46 49 1 1 1 BMET001163 H32 H 1 1.3162 1 bmse001163 1 47 50 1 1 1 BMET001163 H33 H 1 1.3162 1 bmse001163 1 48 51 1 1 1 BMET001163 H56 H 1 1.2589 4 bmse001163 1 49 52 1 1 1 BMET001163 H57 H 1 1.2589 4 bmse001163 1 50 53 1 1 1 BMET001163 H30 H 1 1.5671 1 bmse001163 1 51 54 1 1 1 BMET001163 H31 H 1 1.5671 1 bmse001163 1 52 55 1 1 1 BMET001163 H58 H 1 1.276 1 bmse001163 1 53 56 1 1 1 BMET001163 H59 H 1 1.276 1 bmse001163 1 54 57 1 1 1 BMET001163 H28 H 1 3.4689 1 bmse001163 1 55 58 1 1 1 BMET001163 H29 H 1 3.4689 1 bmse001163 1 56 59 1 1 1 BMET001163 H60 H 1 0.8857 1 bmse001163 1 57 60 1 1 1 BMET001163 H61 H 1 0.8857 1 bmse001163 1 58 61 1 1 1 BMET001163 H27 H 1 0.8857 1 bmse001163 1 59 62 1 1 1 BMET001163 H25 H 1 3.5236 1 bmse001163 1 60 63 1 1 1 BMET001163 H26 H 1 3.5236 1 bmse001163 1 61 64 1 1 1 BMET001163 H64 H 1 3.8675 1 bmse001163 1 62 65 1 1 1 BMET001163 H65 H 1 3.6574 2 bmse001163 1 63 66 1 1 1 BMET001163 H66 H 1 3.7222 2 bmse001163 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 bmse001163 1 1 2 bmse001163 1 1 3 bmse001163 1 1 4 bmse001163 1 1 5 bmse001163 1 1 6 bmse001163 1 1 7 bmse001163 1 1 8 bmse001163 1 1 9 bmse001163 1 1 10 bmse001163 1 1 11 bmse001163 1 1 12 bmse001163 1 1 14 bmse001163 1 2 22 bmse001163 1 2 23 bmse001163 1 2 24 bmse001163 1 2 25 bmse001163 1 2 26 bmse001163 1 2 27 bmse001163 1 2 28 bmse001163 1 2 29 bmse001163 1 2 30 bmse001163 1 2 31 bmse001163 1 2 32 bmse001163 1 2 33 bmse001163 1 2 34 bmse001163 1 2 35 bmse001163 1 2 36 bmse001163 1 2 37 bmse001163 1 2 38 bmse001163 1 2 39 bmse001163 1 2 40 bmse001163 1 2 41 bmse001163 1 2 42 bmse001163 1 2 43 bmse001163 1 2 44 bmse001163 1 2 45 bmse001163 1 2 48 bmse001163 1 2 49 bmse001163 1 stop_ save_