################################### # 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 bmse000702 _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 bmse000702 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000702 1 3 '1D 13C' 1 $sample_1 bmse000702 1 4 '1D DEPT90' 1 $sample_1 bmse000702 1 5 '1D DEPT135' 1 $sample_1 bmse000702 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000702 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000702 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000702 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 bmse000702 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C18 C 13 57.199 4 C5 ? bmse000702 1 2 1 1 1 C23 C 13 43.615 1 C6 ? bmse000702 1 3 1 1 1 C16 C 13 35.825 4 C7 ? bmse000702 1 4 1 1 1 C19 C 13 40.837 1 C8 ? bmse000702 1 5 1 1 1 C24 C 13 40.966 1 C9 ? bmse000702 1 6 1 1 1 C17 C 13 57.199 4 C10 ? bmse000702 1 7 1 1 1 C20 C 13 49.452 1 C11 ? bmse000702 1 8 1 1 1 C11 C 13 35.599 4 C12 ? bmse000702 1 9 1 1 1 C9 C 13 36.552 4 C13 ? bmse000702 1 10 1 1 1 C6 C 13 35.220 4 C14 ? bmse000702 1 11 1 1 1 C13 C 13 31.896 4 C15 ? bmse000702 1 12 1 1 1 C5 C 13 31.775 4 C16 ? bmse000702 1 13 1 1 1 C21 C 13 68.013 1 C17 ? bmse000702 1 14 1 1 1 C10 C 13 30.844 4 C18 ? bmse000702 1 15 1 1 1 C2 C 13 12.364 1 C19 ? bmse000702 1 16 1 1 1 C12 C 13 29.650 4 C20 ? bmse000702 1 17 1 1 1 C14 C 13 36.289 4 C21 ? bmse000702 1 18 1 1 1 C3 C 13 24.008 1 C22 ? bmse000702 1 19 1 1 1 C8 C 13 28.849 4 C23 ? bmse000702 1 20 1 1 1 C15 C 13 71.808 1 C24 ? bmse000702 1 21 1 1 1 C4 C 13 24.991 4 C25 ? bmse000702 1 22 1 1 1 C1 C 13 18.645 1 C26 ? bmse000702 1 23 1 1 1 C7 C 13 21.577 4 C27 ? bmse000702 1 24 1 1 1 C22 C 13 177.099 1 C28 ? bmse000702 1 25 1 1 1 H62 H 1 1.909 4 H29 ? bmse000702 1 26 1 1 1 H60 H 1 1.795 4 H30 ? bmse000702 1 27 1 1 1 H63 H 1 1.602 4 H31 ? bmse000702 1 28 1 1 1 H61 H 1 1.276 4 H32 ? bmse000702 1 29 1 1 1 H64 H 1 1.031 4 H33 ? bmse000702 1 30 1 1 1 H52 H 1 2.014 1 H34 ? bmse000702 1 31 1 1 1 H53 H 1 2.014 1 H35 ? bmse000702 1 32 1 1 1 H48 H 1 1.909 4 H36 ? bmse000702 1 33 1 1 1 H49 H 1 1.795 4 H37 ? bmse000702 1 34 1 1 1 H42 H 1 1.602 4 H38 ? bmse000702 1 35 1 1 1 H43 H 1 1.276 4 H39 ? bmse000702 1 36 1 1 1 H56 H 1 1.031 4 H40 ? bmse000702 1 37 1 1 1 H57 H 1 1.909 4 H41 ? bmse000702 1 38 1 1 1 H40 H 1 1.795 4 H42 ? bmse000702 1 39 1 1 1 H41 H 1 1.602 4 H43 ? bmse000702 1 40 1 1 1 H65 H 1 4.003 1 H44 ? bmse000702 1 41 1 1 1 H50 H 1 1.276 4 H45 ? bmse000702 1 42 1 1 1 H51 H 1 1.031 4 H46 ? bmse000702 1 43 1 1 1 H32 H 1 0.682 1 H47 ? bmse000702 1 44 1 1 1 H34 H 1 0.682 1 H48 ? bmse000702 1 45 1 1 1 H33 H 1 0.682 1 H49 ? bmse000702 1 46 1 1 1 H54 H 1 1.909 4 H50 ? bmse000702 1 47 1 1 1 H55 H 1 1.795 4 H51 ? bmse000702 1 48 1 1 1 H58 H 1 1.602 4 H52 ? bmse000702 1 49 1 1 1 H36 H 1 0.915 1 H53 ? bmse000702 1 50 1 1 1 H37 H 1 0.915 1 H54 ? bmse000702 1 51 1 1 1 H35 H 1 0.915 1 H55 ? bmse000702 1 52 1 1 1 H46 H 1 1.276 4 H56 ? bmse000702 1 53 1 1 1 H47 H 1 1.031 4 H57 ? bmse000702 1 54 1 1 1 H59 H 1 3.503 1 H58 ? bmse000702 1 55 1 1 1 H38 H 1 1.909 4 H59 ? bmse000702 1 56 1 1 1 H39 H 1 1.795 4 H60 ? bmse000702 1 57 1 1 1 H29 H 1 0.949 1 H61 ? bmse000702 1 58 1 1 1 H31 H 1 0.949 1 H62 ? bmse000702 1 59 1 1 1 H30 H 1 0.949 1 H63 ? bmse000702 1 60 1 1 1 H67 H 1 1.795 4 H64 ? bmse000702 1 61 1 1 1 H66 H 1 1.795 4 H65 ? bmse000702 1 62 1 1 1 H44 H 1 2.298 1 H66 ? bmse000702 1 63 1 1 1 H45 H 1 2.173 1 H67 ? bmse000702 1 64 1 1 1 H68 H 1 1.795 ? H68 4 bmse000702 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 3 bmse000702 1 1 17 bmse000702 1 2 8 bmse000702 1 2 9 bmse000702 1 2 10 bmse000702 1 2 11 bmse000702 1 2 12 bmse000702 1 2 14 bmse000702 1 2 16 bmse000702 1 2 19 bmse000702 1 2 21 bmse000702 1 2 23 bmse000702 1 3 25 bmse000702 1 3 26 bmse000702 1 3 27 bmse000702 1 3 28 bmse000702 1 3 29 bmse000702 1 3 32 bmse000702 1 3 33 bmse000702 1 3 34 bmse000702 1 3 35 bmse000702 1 3 36 bmse000702 1 3 37 bmse000702 1 3 38 bmse000702 1 3 39 bmse000702 1 3 41 bmse000702 1 3 42 bmse000702 1 3 46 bmse000702 1 3 47 bmse000702 1 3 48 bmse000702 1 3 52 bmse000702 1 3 53 bmse000702 1 3 55 bmse000702 1 3 56 bmse000702 1 4 62 bmse000702 1 4 63 bmse000702 1 stop_ save_