################################### # 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 bmse000764 _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 bmse000764 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000764 1 3 '1D 13C' 1 $sample_1 bmse000764 1 4 '1D DEPT90' 1 $sample_1 bmse000764 1 5 '1D DEPT135' 1 $sample_1 bmse000764 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000764 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000764 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000764 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 bmse000764 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 C19 C 13 31.954 4 C1 bmse000764 1 2 1 1 1 C19 C 13 29.729 4 C1 bmse000764 1 3 1 1 1 C19 C 13 29.696 4 C1 bmse000764 1 4 1 1 1 C19 C 13 29.398 4 C1 bmse000764 1 5 1 1 1 C17 C 13 31.954 4 C2 bmse000764 1 6 1 1 1 C17 C 13 29.729 4 C2 bmse000764 1 7 1 1 1 C17 C 13 29.696 4 C2 bmse000764 1 8 1 1 1 C17 C 13 29.398 4 C2 bmse000764 1 9 1 1 1 C18 C 13 31.954 4 C3 bmse000764 1 10 1 1 1 C18 C 13 29.729 4 C3 bmse000764 1 11 1 1 1 C18 C 13 29.696 4 C3 bmse000764 1 12 1 1 1 C18 C 13 29.398 4 C3 bmse000764 1 13 1 1 1 C15 C 13 31.954 4 C4 bmse000764 1 14 1 1 1 C15 C 13 29.729 4 C4 bmse000764 1 15 1 1 1 C15 C 13 29.696 4 C4 bmse000764 1 16 1 1 1 C15 C 13 29.398 4 C4 bmse000764 1 17 1 1 1 C16 C 13 31.954 4 C5 bmse000764 1 18 1 1 1 C16 C 13 29.729 4 C5 bmse000764 1 19 1 1 1 C16 C 13 29.696 4 C5 bmse000764 1 20 1 1 1 C16 C 13 29.398 4 C5 bmse000764 1 21 1 1 1 C13 C 13 31.954 4 C6 bmse000764 1 22 1 1 1 C13 C 13 29.729 4 C6 bmse000764 1 23 1 1 1 C13 C 13 29.696 4 C6 bmse000764 1 24 1 1 1 C13 C 13 29.398 4 C6 bmse000764 1 25 1 1 1 C14 C 13 31.954 4 C7 bmse000764 1 26 1 1 1 C14 C 13 29.729 4 C7 bmse000764 1 27 1 1 1 C14 C 13 29.696 4 C7 bmse000764 1 28 1 1 1 C14 C 13 29.398 4 C7 bmse000764 1 29 1 1 1 C11 C 13 31.954 4 C8 bmse000764 1 30 1 1 1 C11 C 13 29.729 4 C8 bmse000764 1 31 1 1 1 C11 C 13 29.696 4 C8 bmse000764 1 32 1 1 1 C11 C 13 29.398 4 C8 bmse000764 1 33 1 1 1 C12 C 13 31.954 4 C9 bmse000764 1 34 1 1 1 C12 C 13 29.729 4 C9 bmse000764 1 35 1 1 1 C12 C 13 29.696 4 C9 bmse000764 1 36 1 1 1 C12 C 13 29.398 4 C9 bmse000764 1 37 1 1 1 C9 C 13 31.954 4 C10 bmse000764 1 38 1 1 1 C9 C 13 29.729 4 C10 bmse000764 1 39 1 1 1 C9 C 13 29.696 4 C10 bmse000764 1 40 1 1 1 C9 C 13 29.398 4 C10 bmse000764 1 41 1 1 1 C10 C 13 31.954 4 C11 bmse000764 1 42 1 1 1 C10 C 13 29.729 4 C11 bmse000764 1 43 1 1 1 C10 C 13 29.696 4 C11 bmse000764 1 44 1 1 1 C10 C 13 29.398 4 C11 bmse000764 1 45 1 1 1 C7 C 13 31.954 4 C12 bmse000764 1 46 1 1 1 C7 C 13 29.729 4 C12 bmse000764 1 47 1 1 1 C7 C 13 29.696 4 C12 bmse000764 1 48 1 1 1 C7 C 13 29.398 4 C12 bmse000764 1 49 1 1 1 C8 C 13 31.954 4 C13 bmse000764 1 50 1 1 1 C8 C 13 29.729 4 C13 bmse000764 1 51 1 1 1 C8 C 13 29.696 4 C13 bmse000764 1 52 1 1 1 C8 C 13 29.398 4 C13 bmse000764 1 53 1 1 1 C5 C 13 31.954 4 C14 bmse000764 1 54 1 1 1 C5 C 13 29.729 4 C14 bmse000764 1 55 1 1 1 C5 C 13 29.696 4 C14 bmse000764 1 56 1 1 1 C5 C 13 29.398 4 C14 bmse000764 1 57 1 1 1 C6 C 13 31.954 4 C15 bmse000764 1 58 1 1 1 C6 C 13 29.729 4 C15 bmse000764 1 59 1 1 1 C6 C 13 29.696 4 C15 bmse000764 1 60 1 1 1 C6 C 13 29.398 4 C15 bmse000764 1 61 1 1 1 C3 C 13 22.722 1 C16 bmse000764 1 62 1 1 1 C4 C 13 22.722 1 C17 bmse000764 1 63 1 1 1 C1 C 13 14.151 1 C18 bmse000764 1 64 1 1 1 C2 C 13 14.151 1 C19 bmse000764 1 65 1 1 1 H58 H 1 1.255 4 H20 bmse000764 1 66 1 1 1 H59 H 1 1.255 4 H21 bmse000764 1 67 1 1 1 H54 H 1 1.255 4 H22 bmse000764 1 68 1 1 1 H55 H 1 1.255 4 H23 bmse000764 1 69 1 1 1 H56 H 1 1.255 4 H24 bmse000764 1 70 1 1 1 H57 H 1 1.255 4 H25 bmse000764 1 71 1 1 1 H50 H 1 1.255 4 H26 bmse000764 1 72 1 1 1 H51 H 1 1.255 4 H27 bmse000764 1 73 1 1 1 H52 H 1 1.255 4 H28 bmse000764 1 74 1 1 1 H53 H 1 1.255 4 H29 bmse000764 1 75 1 1 1 H46 H 1 1.255 4 H30 bmse000764 1 76 1 1 1 H47 H 1 1.255 4 H31 bmse000764 1 77 1 1 1 H48 H 1 1.255 4 H32 bmse000764 1 78 1 1 1 H49 H 1 1.255 4 H33 bmse000764 1 79 1 1 1 H42 H 1 1.255 4 H34 bmse000764 1 80 1 1 1 H43 H 1 1.255 4 H35 bmse000764 1 81 1 1 1 H44 H 1 1.255 4 H36 bmse000764 1 82 1 1 1 H45 H 1 1.255 4 H37 bmse000764 1 83 1 1 1 H38 H 1 1.255 4 H38 bmse000764 1 84 1 1 1 H39 H 1 1.255 4 H39 bmse000764 1 85 1 1 1 H40 H 1 1.255 4 H40 bmse000764 1 86 1 1 1 H41 H 1 1.255 4 H41 bmse000764 1 87 1 1 1 H34 H 1 1.255 4 H42 bmse000764 1 88 1 1 1 H35 H 1 1.255 4 H43 bmse000764 1 89 1 1 1 H36 H 1 1.255 4 H44 bmse000764 1 90 1 1 1 H37 H 1 1.255 4 H45 bmse000764 1 91 1 1 1 H30 H 1 1.255 4 H46 bmse000764 1 92 1 1 1 H31 H 1 1.255 4 H47 bmse000764 1 93 1 1 1 H32 H 1 1.255 4 H48 bmse000764 1 94 1 1 1 H33 H 1 1.255 4 H49 bmse000764 1 95 1 1 1 H26 H 1 1.255 4 H50 bmse000764 1 96 1 1 1 H27 H 1 1.255 4 H51 bmse000764 1 97 1 1 1 H28 H 1 1.255 4 H52 bmse000764 1 98 1 1 1 H29 H 1 1.255 4 H53 bmse000764 1 99 1 1 1 H22 H 1 0.880 1 H54 bmse000764 1 100 1 1 1 H20 H 1 0.880 1 H55 bmse000764 1 101 1 1 1 H21 H 1 0.880 1 H56 bmse000764 1 102 1 1 1 H23 H 1 0.880 1 H57 bmse000764 1 103 1 1 1 H24 H 1 0.880 1 H58 bmse000764 1 104 1 1 1 H25 H 1 0.880 1 H59 bmse000764 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 bmse000764 1 1 5 bmse000764 1 1 9 bmse000764 1 1 13 bmse000764 1 1 17 bmse000764 1 1 21 bmse000764 1 1 25 bmse000764 1 1 29 bmse000764 1 1 33 bmse000764 1 1 37 bmse000764 1 1 41 bmse000764 1 1 45 bmse000764 1 1 49 bmse000764 1 1 53 bmse000764 1 1 57 bmse000764 1 2 2 bmse000764 1 2 6 bmse000764 1 2 10 bmse000764 1 2 14 bmse000764 1 2 18 bmse000764 1 2 22 bmse000764 1 2 26 bmse000764 1 2 30 bmse000764 1 2 34 bmse000764 1 2 38 bmse000764 1 2 42 bmse000764 1 2 46 bmse000764 1 2 50 bmse000764 1 2 54 bmse000764 1 2 58 bmse000764 1 3 3 bmse000764 1 3 7 bmse000764 1 3 11 bmse000764 1 3 15 bmse000764 1 3 19 bmse000764 1 3 23 bmse000764 1 3 27 bmse000764 1 3 31 bmse000764 1 3 35 bmse000764 1 3 39 bmse000764 1 3 43 bmse000764 1 3 47 bmse000764 1 3 51 bmse000764 1 3 55 bmse000764 1 3 59 bmse000764 1 4 4 bmse000764 1 4 8 bmse000764 1 4 12 bmse000764 1 4 16 bmse000764 1 4 20 bmse000764 1 4 24 bmse000764 1 4 28 bmse000764 1 4 32 bmse000764 1 4 36 bmse000764 1 4 40 bmse000764 1 4 44 bmse000764 1 4 48 bmse000764 1 4 52 bmse000764 1 4 56 bmse000764 1 4 60 bmse000764 1 5 65 bmse000764 1 5 66 bmse000764 1 5 67 bmse000764 1 5 68 bmse000764 1 5 69 bmse000764 1 5 70 bmse000764 1 5 71 bmse000764 1 5 72 bmse000764 1 5 73 bmse000764 1 5 74 bmse000764 1 5 75 bmse000764 1 5 76 bmse000764 1 5 77 bmse000764 1 5 78 bmse000764 1 5 79 bmse000764 1 5 80 bmse000764 1 5 81 bmse000764 1 5 82 bmse000764 1 5 83 bmse000764 1 5 84 bmse000764 1 5 85 bmse000764 1 5 86 bmse000764 1 5 87 bmse000764 1 5 88 bmse000764 1 5 89 bmse000764 1 5 90 bmse000764 1 5 91 bmse000764 1 5 92 bmse000764 1 5 93 bmse000764 1 5 94 bmse000764 1 5 95 bmse000764 1 5 96 bmse000764 1 5 97 bmse000764 1 5 98 bmse000764 1 stop_ save_