################################### # 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 bmse000852 _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 bmse000852 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000852 1 3 '1D 13C' 1 $sample_1 bmse000852 1 4 '1D DEPT90' 1 $sample_1 bmse000852 1 5 '1D DEPT135' 1 $sample_1 bmse000852 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000852 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000852 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000852 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 bmse000852 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 C7 C 13 33.201 4 C3 bmse000852 1 2 1 1 1 C7 C 13 31.142 4 C3 bmse000852 1 3 1 1 1 C7 C 13 31.009 4 C3 bmse000852 1 4 1 1 1 C7 C 13 30.916 4 C3 bmse000852 1 5 1 1 1 C7 C 13 30.886 4 C3 bmse000852 1 6 1 1 1 C7 C 13 30.790 4 C3 bmse000852 1 7 1 1 1 C7 C 13 30.608 4 C3 bmse000852 1 8 1 1 1 C7 C 13 30.498 4 C3 bmse000852 1 9 1 1 1 C7 C 13 28.272 4 C3 bmse000852 1 10 1 1 1 C7 C 13 23.865 4 C3 bmse000852 1 11 1 1 1 C6 C 13 33.201 4 C4 bmse000852 1 12 1 1 1 C6 C 13 31.142 4 C4 bmse000852 1 13 1 1 1 C6 C 13 31.009 4 C4 bmse000852 1 14 1 1 1 C6 C 13 30.916 4 C4 bmse000852 1 15 1 1 1 C6 C 13 30.886 4 C4 bmse000852 1 16 1 1 1 C6 C 13 30.790 4 C4 bmse000852 1 17 1 1 1 C6 C 13 30.608 4 C4 bmse000852 1 18 1 1 1 C6 C 13 30.498 4 C4 bmse000852 1 19 1 1 1 C6 C 13 28.272 4 C4 bmse000852 1 20 1 1 1 C6 C 13 23.865 4 C4 bmse000852 1 21 1 1 1 C8 C 13 33.201 4 C5 bmse000852 1 22 1 1 1 C8 C 13 31.142 4 C5 bmse000852 1 23 1 1 1 C8 C 13 31.009 4 C5 bmse000852 1 24 1 1 1 C8 C 13 30.916 4 C5 bmse000852 1 25 1 1 1 C8 C 13 30.886 4 C5 bmse000852 1 26 1 1 1 C8 C 13 30.790 4 C5 bmse000852 1 27 1 1 1 C8 C 13 30.608 4 C5 bmse000852 1 28 1 1 1 C8 C 13 30.498 4 C5 bmse000852 1 29 1 1 1 C8 C 13 28.272 4 C5 bmse000852 1 30 1 1 1 C8 C 13 23.865 4 C5 bmse000852 1 31 1 1 1 C5 C 13 33.201 4 C6 bmse000852 1 32 1 1 1 C5 C 13 31.142 4 C6 bmse000852 1 33 1 1 1 C5 C 13 31.009 4 C6 bmse000852 1 34 1 1 1 C5 C 13 30.916 4 C6 bmse000852 1 35 1 1 1 C5 C 13 30.886 4 C6 bmse000852 1 36 1 1 1 C5 C 13 30.790 4 C6 bmse000852 1 37 1 1 1 C5 C 13 30.608 4 C6 bmse000852 1 38 1 1 1 C5 C 13 30.498 4 C6 bmse000852 1 39 1 1 1 C5 C 13 28.272 4 C6 bmse000852 1 40 1 1 1 C5 C 13 23.865 4 C6 bmse000852 1 41 1 1 1 C9 C 13 33.201 4 C7 bmse000852 1 42 1 1 1 C9 C 13 31.142 4 C7 bmse000852 1 43 1 1 1 C9 C 13 31.009 4 C7 bmse000852 1 44 1 1 1 C9 C 13 30.916 4 C7 bmse000852 1 45 1 1 1 C9 C 13 30.886 4 C7 bmse000852 1 46 1 1 1 C9 C 13 30.790 4 C7 bmse000852 1 47 1 1 1 C9 C 13 30.608 4 C7 bmse000852 1 48 1 1 1 C9 C 13 30.498 4 C7 bmse000852 1 49 1 1 1 C9 C 13 28.272 4 C7 bmse000852 1 50 1 1 1 C9 C 13 23.865 4 C7 bmse000852 1 51 1 1 1 C4 C 13 33.201 4 C8 bmse000852 1 52 1 1 1 C4 C 13 31.142 4 C8 bmse000852 1 53 1 1 1 C4 C 13 31.009 4 C8 bmse000852 1 54 1 1 1 C4 C 13 30.916 4 C8 bmse000852 1 55 1 1 1 C4 C 13 30.886 4 C8 bmse000852 1 56 1 1 1 C4 C 13 30.790 4 C8 bmse000852 1 57 1 1 1 C4 C 13 30.608 4 C8 bmse000852 1 58 1 1 1 C4 C 13 30.498 4 C8 bmse000852 1 59 1 1 1 C4 C 13 28.272 4 C8 bmse000852 1 60 1 1 1 C4 C 13 23.865 4 C8 bmse000852 1 61 1 1 1 C10 C 13 33.201 4 C9 bmse000852 1 62 1 1 1 C10 C 13 31.142 4 C9 bmse000852 1 63 1 1 1 C10 C 13 31.009 4 C9 bmse000852 1 64 1 1 1 C10 C 13 30.916 4 C9 bmse000852 1 65 1 1 1 C10 C 13 30.886 4 C9 bmse000852 1 66 1 1 1 C10 C 13 30.790 4 C9 bmse000852 1 67 1 1 1 C10 C 13 30.608 4 C9 bmse000852 1 68 1 1 1 C10 C 13 30.498 4 C9 bmse000852 1 69 1 1 1 C10 C 13 28.272 4 C9 bmse000852 1 70 1 1 1 C10 C 13 23.865 4 C9 bmse000852 1 71 1 1 1 C3 C 13 33.201 4 C10 bmse000852 1 72 1 1 1 C3 C 13 31.142 4 C10 bmse000852 1 73 1 1 1 C3 C 13 31.009 4 C10 bmse000852 1 74 1 1 1 C3 C 13 30.916 4 C10 bmse000852 1 75 1 1 1 C3 C 13 30.886 4 C10 bmse000852 1 76 1 1 1 C3 C 13 30.790 4 C10 bmse000852 1 77 1 1 1 C3 C 13 30.608 4 C10 bmse000852 1 78 1 1 1 C3 C 13 30.498 4 C10 bmse000852 1 79 1 1 1 C3 C 13 28.272 4 C10 bmse000852 1 80 1 1 1 C3 C 13 23.865 4 C10 bmse000852 1 81 1 1 1 C11 C 13 33.201 4 C11 bmse000852 1 82 1 1 1 C11 C 13 31.142 4 C11 bmse000852 1 83 1 1 1 C11 C 13 31.009 4 C11 bmse000852 1 84 1 1 1 C11 C 13 30.916 4 C11 bmse000852 1 85 1 1 1 C11 C 13 30.886 4 C11 bmse000852 1 86 1 1 1 C11 C 13 30.790 4 C11 bmse000852 1 87 1 1 1 C11 C 13 30.608 4 C11 bmse000852 1 88 1 1 1 C11 C 13 30.498 4 C11 bmse000852 1 89 1 1 1 C11 C 13 28.272 4 C11 bmse000852 1 90 1 1 1 C11 C 13 23.865 4 C11 bmse000852 1 91 1 1 1 C2 C 13 33.201 4 C12 bmse000852 1 92 1 1 1 C2 C 13 31.142 4 C12 bmse000852 1 93 1 1 1 C2 C 13 31.009 4 C12 bmse000852 1 94 1 1 1 C2 C 13 30.916 4 C12 bmse000852 1 95 1 1 1 C2 C 13 30.886 4 C12 bmse000852 1 96 1 1 1 C2 C 13 30.790 4 C12 bmse000852 1 97 1 1 1 C2 C 13 30.608 4 C12 bmse000852 1 98 1 1 1 C2 C 13 30.498 4 C12 bmse000852 1 99 1 1 1 C2 C 13 28.272 4 C12 bmse000852 1 100 1 1 1 C2 C 13 23.865 4 C12 bmse000852 1 101 1 1 1 C12 C 13 130.934 4 C13 bmse000852 1 102 1 1 1 C12 C 13 130.878 4 C13 bmse000852 1 103 1 1 1 C14 C 13 33.201 4 C14 bmse000852 1 104 1 1 1 C14 C 13 31.142 4 C14 bmse000852 1 105 1 1 1 C14 C 13 31.009 4 C14 bmse000852 1 106 1 1 1 C14 C 13 30.916 4 C14 bmse000852 1 107 1 1 1 C14 C 13 30.886 4 C14 bmse000852 1 108 1 1 1 C14 C 13 30.790 4 C14 bmse000852 1 109 1 1 1 C14 C 13 30.608 4 C14 bmse000852 1 110 1 1 1 C14 C 13 30.498 4 C14 bmse000852 1 111 1 1 1 C14 C 13 28.272 4 C14 bmse000852 1 112 1 1 1 C14 C 13 23.865 4 C14 bmse000852 1 113 1 1 1 C15 C 13 33.201 4 C15 bmse000852 1 114 1 1 1 C15 C 13 31.142 4 C15 bmse000852 1 115 1 1 1 C15 C 13 31.009 4 C15 bmse000852 1 116 1 1 1 C15 C 13 30.916 4 C15 bmse000852 1 117 1 1 1 C15 C 13 30.886 4 C15 bmse000852 1 118 1 1 1 C15 C 13 30.790 4 C15 bmse000852 1 119 1 1 1 C15 C 13 30.608 4 C15 bmse000852 1 120 1 1 1 C15 C 13 30.498 4 C15 bmse000852 1 121 1 1 1 C15 C 13 28.272 4 C15 bmse000852 1 122 1 1 1 C15 C 13 23.865 4 C15 bmse000852 1 123 1 1 1 C1 C 13 14.572 1 C16 bmse000852 1 124 1 1 1 C13 C 13 130.934 4 C17 bmse000852 1 125 1 1 1 C13 C 13 130.878 4 C17 bmse000852 1 126 1 1 1 C16 C 13 27.640 1 C18 bmse000852 1 127 1 1 1 C17 C 13 39.311 1 C19 bmse000852 1 128 1 1 1 C18 C 13 183.094 1 C20 bmse000852 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 bmse000852 1 1 11 bmse000852 1 1 21 bmse000852 1 1 31 bmse000852 1 1 41 bmse000852 1 1 51 bmse000852 1 1 61 bmse000852 1 1 71 bmse000852 1 1 81 bmse000852 1 1 91 bmse000852 1 1 103 bmse000852 1 1 113 bmse000852 1 2 2 bmse000852 1 2 12 bmse000852 1 2 22 bmse000852 1 2 32 bmse000852 1 2 42 bmse000852 1 2 52 bmse000852 1 2 62 bmse000852 1 2 72 bmse000852 1 2 82 bmse000852 1 2 92 bmse000852 1 2 104 bmse000852 1 2 114 bmse000852 1 3 3 bmse000852 1 3 13 bmse000852 1 3 23 bmse000852 1 3 33 bmse000852 1 3 43 bmse000852 1 3 53 bmse000852 1 3 63 bmse000852 1 3 73 bmse000852 1 3 83 bmse000852 1 3 93 bmse000852 1 3 105 bmse000852 1 3 115 bmse000852 1 4 4 bmse000852 1 4 14 bmse000852 1 4 24 bmse000852 1 4 34 bmse000852 1 4 44 bmse000852 1 4 54 bmse000852 1 4 64 bmse000852 1 4 74 bmse000852 1 4 84 bmse000852 1 4 94 bmse000852 1 4 106 bmse000852 1 4 116 bmse000852 1 5 5 bmse000852 1 5 15 bmse000852 1 5 25 bmse000852 1 5 35 bmse000852 1 5 45 bmse000852 1 5 55 bmse000852 1 5 65 bmse000852 1 5 75 bmse000852 1 5 85 bmse000852 1 5 95 bmse000852 1 5 107 bmse000852 1 5 117 bmse000852 1 6 6 bmse000852 1 6 16 bmse000852 1 6 26 bmse000852 1 6 36 bmse000852 1 6 46 bmse000852 1 6 56 bmse000852 1 6 66 bmse000852 1 6 76 bmse000852 1 6 86 bmse000852 1 6 96 bmse000852 1 6 108 bmse000852 1 6 118 bmse000852 1 7 7 bmse000852 1 7 17 bmse000852 1 7 27 bmse000852 1 7 37 bmse000852 1 7 47 bmse000852 1 7 57 bmse000852 1 7 67 bmse000852 1 7 77 bmse000852 1 7 87 bmse000852 1 7 97 bmse000852 1 7 109 bmse000852 1 7 119 bmse000852 1 8 8 bmse000852 1 8 18 bmse000852 1 8 28 bmse000852 1 8 38 bmse000852 1 8 48 bmse000852 1 8 58 bmse000852 1 8 68 bmse000852 1 8 78 bmse000852 1 8 88 bmse000852 1 8 98 bmse000852 1 8 110 bmse000852 1 8 120 bmse000852 1 9 9 bmse000852 1 9 19 bmse000852 1 9 29 bmse000852 1 9 39 bmse000852 1 9 49 bmse000852 1 9 59 bmse000852 1 9 69 bmse000852 1 9 79 bmse000852 1 9 89 bmse000852 1 9 99 bmse000852 1 9 111 bmse000852 1 9 121 bmse000852 1 10 10 bmse000852 1 10 20 bmse000852 1 10 30 bmse000852 1 10 40 bmse000852 1 10 50 bmse000852 1 10 60 bmse000852 1 10 70 bmse000852 1 10 80 bmse000852 1 10 90 bmse000852 1 10 100 bmse000852 1 10 112 bmse000852 1 10 122 bmse000852 1 11 101 bmse000852 1 11 124 bmse000852 1 12 102 bmse000852 1 12 125 bmse000852 1 stop_ save_