################################### # 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000511 _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 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 bmse000511 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000511 1 3 '1D 13C' 1 $sample_1 bmse000511 1 4 '1D DEPT90' 1 $sample_1 bmse000511 1 5 '1D DEPT135' 1 $sample_1 bmse000511 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000511 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000511 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000511 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_2 bmse000511 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 28.270 1 C5 bmse000511 1 2 1 1 1 C19 C 13 59.784 1 C6 bmse000511 1 3 1 1 1 C10 C 13 21.186 1 C7 bmse000511 1 4 1 1 1 C13 C 13 40.136 1 C8 bmse000511 1 5 1 1 1 C7 C 13 26.485 1 C9 bmse000511 1 6 1 1 1 C12 C 13 50.181 4 C10 bmse000511 1 7 1 1 1 C9 C 13 49.663 4 C11 bmse000511 1 8 1 1 1 C20 C 13 71.981 1 C12 bmse000511 1 9 1 1 1 C3 C 13 140.737 1 C13 bmse000511 1 10 1 1 1 C16 C 13 148.040 1 C14 bmse000511 1 11 1 1 1 C1 C 13 114.498 1 C15 bmse000511 1 12 1 1 1 C17 C 13 126.617 1 C16 bmse000511 1 13 1 1 1 C6 C 13 118.468 1 C17 bmse000511 1 14 1 1 1 C18 C 13 144.041 1 C18 bmse000511 1 15 1 1 1 C11 C 13 101.301 1 C19 bmse000511 1 16 1 1 1 C8 C 13 147.495 1 C20 bmse000511 1 17 1 1 1 C5 C 13 131.405 1 C21 bmse000511 1 18 1 1 1 C15 C 13 157.609 1 C22 bmse000511 1 19 1 1 1 C4 C 13 121.435 1 C23 bmse000511 1 20 1 1 1 C2 C 13 55.590 1 C24 bmse000511 1 21 1 1 1 H45 H 1 1.739 1 H25 bmse000511 1 22 1 1 1 H46 H 1 3.027 1 H26 bmse000511 1 23 1 1 1 H39 H 1 2.029 2 H27 bmse000511 1 24 1 1 1 H40 H 1 1.127 2 H28 bmse000511 1 25 1 1 1 H44 H 1 2.212 1 H29 bmse000511 1 26 1 1 1 H34 H 1 1.469 1 H30 bmse000511 1 27 1 1 1 H35 H 1 1.469 1 H31 bmse000511 1 28 1 1 1 H42 H 1 2.736 4 H32 bmse000511 1 29 1 1 1 H43 H 1 2.872 4 H33 bmse000511 1 30 1 1 1 H37 H 1 3.319 4 H34 bmse000511 1 31 1 1 1 H38 H 1 2.736 4 H35 bmse000511 1 32 1 1 1 H47 H 1 5.558 1 H36 bmse000511 1 33 1 1 1 H30 H 1 6.033 1 H37 bmse000511 1 34 1 1 1 H48 H 1 4.686 1 H38 bmse000511 1 35 1 1 1 H25 H 1 5.031 2 H39 bmse000511 1 36 1 1 1 H26 H 1 5.031 2 H40 bmse000511 1 37 1 1 1 H33 H 1 7.491 1 H41 bmse000511 1 38 1 1 1 H41 H 1 7.162 1 H42 bmse000511 1 39 1 1 1 H36 H 1 8.536 1 H43 bmse000511 1 40 1 1 1 H32 H 1 7.919 1 H44 bmse000511 1 41 1 1 1 H31 H 1 7.274 1 H45 bmse000511 1 42 1 1 1 H28 H 1 3.847 1 H46 bmse000511 1 43 1 1 1 H27 H 1 3.847 1 H47 bmse000511 1 44 1 1 1 H29 H 1 3.847 1 H48 bmse000511 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 6 bmse000511 1 1 7 bmse000511 1 2 23 bmse000511 1 2 24 bmse000511 1 3 28 bmse000511 1 3 29 bmse000511 1 3 30 bmse000511 1 3 31 bmse000511 1 stop_ save_