################################### # 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010382 _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_reference_1 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 bmse010382 1 2 '1D 13C' 1 $sample_1 bmse010382 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_1 bmse010382 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 1 C1 C 13 56.4 1 A3-OMe bmse010382 1 2 1 1 1 1 1 C2 C 13 56.5 1 B3-OMe bmse010382 1 3 1 1 1 1 1 C11 C 13 61.6 1 AG bmse010382 1 4 1 1 1 1 1 C19 C 13 77.0 1 AA bmse010382 1 5 1 1 1 1 1 C18 C 13 79.8 1 AB bmse010382 1 6 1 1 1 1 1 C8 C 13 105.5 1 B2 bmse010382 1 7 1 1 1 1 1 C9 C 13 111.9 1 B6 bmse010382 1 8 1 1 1 1 1 C10 C 13 112.0 1 A2 bmse010382 1 9 1 1 1 1 1 C6 C 13 115.8 1 A5 bmse010382 1 10 1 1 1 1 1 C5 C 13 121.6 1 A6 bmse010382 1 11 1 1 1 1 1 C12 C 13 127.5 1 B1 bmse010382 1 12 1 1 1 1 1 C3 C 13 128.0 1 BB bmse010382 1 13 1 1 1 1 1 C13 C 13 128.9 1 A1 bmse010382 1 14 1 1 1 1 1 C4 C 13 137.4 1 BA bmse010382 1 15 1 1 1 1 1 C17 C 13 145.6 1 B5 bmse010382 1 16 1 1 1 1 1 C15 C 13 148.1 1 A3 bmse010382 1 17 1 1 1 1 1 C14 C 13 148.5 1 A4 bmse010382 1 18 1 1 1 1 1 C16 C 13 150.4 1 B3 bmse010382 1 19 1 1 1 1 1 C20 C 13 153.7 1 B4 bmse010382 1 20 1 1 1 1 1 C7 C 13 193.8 1 BG bmse010382 1 21 1 1 1 1 1 H42 H 1 3.53 1 AG1 bmse010382 1 22 1 1 1 1 1 H43 H 1 3.82 1 AG2 bmse010382 1 23 1 1 1 1 1 H28 H 1 3.86 1 A3OMe bmse010382 1 24 1 1 1 1 1 H29 H 1 3.86 1 A3OMe bmse010382 1 25 1 1 1 1 1 H30 H 1 3.86 1 A3OMe bmse010382 1 26 1 1 1 1 1 H31 H 1 3.91 1 B3OMe bmse010382 1 27 1 1 1 1 1 H32 H 1 3.91 1 B3OMe bmse010382 1 28 1 1 1 1 1 H33 H 1 3.91 1 B3OMe bmse010382 1 29 1 1 1 1 1 H44 H 1 4.14 1 AB bmse010382 1 30 1 1 1 1 1 H45 H 1 5.01 1 AA bmse010382 1 31 1 1 1 1 1 H34 H 1 6.67 1 BB bmse010382 1 32 1 1 1 1 1 H37 H 1 6.88 1 A5 bmse010382 1 33 1 1 1 1 1 H40 H 1 6.92 1 B6 bmse010382 1 34 1 1 1 1 1 H36 H 1 6.97 1 A6 bmse010382 1 35 1 1 1 1 1 H39 H 1 7.02 1 B2 bmse010382 1 36 1 1 1 1 1 H41 H 1 7.12 1 A2 bmse010382 1 37 1 1 1 1 1 H35 H 1 7.53 1 BA bmse010382 1 38 1 1 1 1 1 H47 H 1 7.59 1 A4-OH bmse010382 1 39 1 1 1 1 1 H38 H 1 9.64 1 BG bmse010382 1 stop_ save_