################################### # 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 bmse000931 _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 bmse000931 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000931 1 3 '1D 13C' 1 $sample_1 bmse000931 1 4 '1D DEPT90' 1 $sample_1 bmse000931 1 5 '1D DEPT135' 1 $sample_1 bmse000931 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000931 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000931 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000931 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000931 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000931 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 bmse000931 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 C2 C 13 45.348 4 C11 bmse000931 1 2 1 1 1 C2 C 13 43.381 4 C11 bmse000931 1 3 1 1 1 C2 C 13 43.298 4 C11 bmse000931 1 4 1 1 1 C2 C 13 30.325 4 C11 bmse000931 1 5 1 1 1 C2 C 13 26.665 4 C11 bmse000931 1 6 1 1 1 C1 C 13 45.348 4 C12 bmse000931 1 7 1 1 1 C1 C 13 43.381 4 C12 bmse000931 1 8 1 1 1 C1 C 13 43.298 4 C12 bmse000931 1 9 1 1 1 C1 C 13 30.325 4 C12 bmse000931 1 10 1 1 1 C1 C 13 26.665 4 C12 bmse000931 1 11 1 1 1 C5 C 13 73.082 1 C13 bmse000931 1 12 1 1 1 C5 C 13 57.787 1 C13 bmse000931 1 13 1 1 1 C5 C 13 56.995 1 C13 bmse000931 1 14 1 1 1 C3 C 13 45.348 4 C14 bmse000931 1 15 1 1 1 C3 C 13 43.381 4 C14 bmse000931 1 16 1 1 1 C3 C 13 43.298 4 C14 bmse000931 1 17 1 1 1 C3 C 13 30.325 4 C14 bmse000931 1 18 1 1 1 C3 C 13 26.665 4 C14 bmse000931 1 19 1 1 1 C6 C 13 73.082 1 C15 bmse000931 1 20 1 1 1 C6 C 13 57.787 1 C15 bmse000931 1 21 1 1 1 C6 C 13 56.995 1 C15 bmse000931 1 22 1 1 1 C4 C 13 45.348 4 C16 bmse000931 1 23 1 1 1 C4 C 13 43.381 4 C16 bmse000931 1 24 1 1 1 C4 C 13 43.298 4 C16 bmse000931 1 25 1 1 1 C4 C 13 30.325 4 C16 bmse000931 1 26 1 1 1 C4 C 13 26.665 4 C16 bmse000931 1 27 1 1 1 C10 C 13 158.566 1 C17 bmse000931 1 28 1 1 1 C10 C 13 138.072 1 C17 bmse000931 1 29 1 1 1 C8 C 13 183.808 4 C18 bmse000931 1 30 1 1 1 C8 C 13 182.587 4 C18 bmse000931 1 31 1 1 1 C8 C 13 181.646 4 C18 bmse000931 1 32 1 1 1 C8 C 13 179.898 4 C18 bmse000931 1 33 1 1 1 C8 C 13 177.289 4 C18 bmse000931 1 34 1 1 1 C9 C 13 183.808 4 C19 bmse000931 1 35 1 1 1 C9 C 13 182.587 4 C19 bmse000931 1 36 1 1 1 C9 C 13 181.646 4 C19 bmse000931 1 37 1 1 1 C9 C 13 179.898 4 C19 bmse000931 1 38 1 1 1 C9 C 13 177.289 4 C19 bmse000931 1 39 1 1 1 C7 C 13 183.808 4 C20 bmse000931 1 40 1 1 1 C7 C 13 182.587 4 C20 bmse000931 1 41 1 1 1 C7 C 13 181.646 4 C20 bmse000931 1 42 1 1 1 C7 C 13 179.898 4 C20 bmse000931 1 43 1 1 1 C7 C 13 177.289 4 C20 bmse000931 1 44 1 1 1 H23 H 1 3.269 4 H21 bmse000931 1 45 1 1 1 H23 H 1 2.912 4 H21 bmse000931 1 46 1 1 1 H23 H 1 2.813 4 H21 bmse000931 1 47 1 1 1 H23 H 1 2.658 4 H21 bmse000931 1 48 1 1 1 H23 H 1 2.522 4 H21 bmse000931 1 49 1 1 1 H23 H 1 2.348 4 H21 bmse000931 1 50 1 1 1 H23 H 1 1.908 4 H21 bmse000931 1 51 1 1 1 H23 H 1 1.703 4 H21 bmse000931 1 52 1 1 1 H24 H 1 3.269 4 H22 bmse000931 1 53 1 1 1 H24 H 1 2.912 4 H22 bmse000931 1 54 1 1 1 H24 H 1 2.813 4 H22 bmse000931 1 55 1 1 1 H24 H 1 2.658 4 H22 bmse000931 1 56 1 1 1 H24 H 1 2.522 4 H22 bmse000931 1 57 1 1 1 H24 H 1 2.348 4 H22 bmse000931 1 58 1 1 1 H24 H 1 1.908 4 H22 bmse000931 1 59 1 1 1 H24 H 1 1.703 4 H22 bmse000931 1 60 1 1 1 H21 H 1 3.269 4 H23 bmse000931 1 61 1 1 1 H21 H 1 2.912 4 H23 bmse000931 1 62 1 1 1 H21 H 1 2.813 4 H23 bmse000931 1 63 1 1 1 H21 H 1 2.658 4 H23 bmse000931 1 64 1 1 1 H21 H 1 2.522 4 H23 bmse000931 1 65 1 1 1 H21 H 1 2.348 4 H23 bmse000931 1 66 1 1 1 H21 H 1 1.908 4 H23 bmse000931 1 67 1 1 1 H21 H 1 1.703 4 H23 bmse000931 1 68 1 1 1 H22 H 1 3.269 4 H24 bmse000931 1 69 1 1 1 H22 H 1 2.912 4 H24 bmse000931 1 70 1 1 1 H22 H 1 2.813 4 H24 bmse000931 1 71 1 1 1 H22 H 1 2.658 4 H24 bmse000931 1 72 1 1 1 H22 H 1 2.522 4 H24 bmse000931 1 73 1 1 1 H22 H 1 2.348 4 H24 bmse000931 1 74 1 1 1 H22 H 1 1.908 4 H24 bmse000931 1 75 1 1 1 H22 H 1 1.703 4 H24 bmse000931 1 76 1 1 1 H29 H 1 4.270 4 H25 bmse000931 1 77 1 1 1 H29 H 1 3.760 4 H25 bmse000931 1 78 1 1 1 H29 H 1 3.646 4 H25 bmse000931 1 79 1 1 1 H25 H 1 3.269 4 H26 bmse000931 1 80 1 1 1 H25 H 1 2.912 4 H26 bmse000931 1 81 1 1 1 H25 H 1 2.813 4 H26 bmse000931 1 82 1 1 1 H25 H 1 2.658 4 H26 bmse000931 1 83 1 1 1 H25 H 1 2.522 4 H26 bmse000931 1 84 1 1 1 H25 H 1 2.348 4 H26 bmse000931 1 85 1 1 1 H25 H 1 1.908 4 H26 bmse000931 1 86 1 1 1 H25 H 1 1.703 4 H26 bmse000931 1 87 1 1 1 H26 H 1 3.269 4 H27 bmse000931 1 88 1 1 1 H26 H 1 2.912 4 H27 bmse000931 1 89 1 1 1 H26 H 1 2.813 4 H27 bmse000931 1 90 1 1 1 H26 H 1 2.658 4 H27 bmse000931 1 91 1 1 1 H26 H 1 2.522 4 H27 bmse000931 1 92 1 1 1 H26 H 1 2.348 4 H27 bmse000931 1 93 1 1 1 H26 H 1 1.908 4 H27 bmse000931 1 94 1 1 1 H26 H 1 1.703 4 H27 bmse000931 1 95 1 1 1 H30 H 1 4.270 4 H28 bmse000931 1 96 1 1 1 H30 H 1 3.760 4 H28 bmse000931 1 97 1 1 1 H30 H 1 3.646 4 H28 bmse000931 1 98 1 1 1 H27 H 1 3.269 4 H29 bmse000931 1 99 1 1 1 H27 H 1 2.912 4 H29 bmse000931 1 100 1 1 1 H27 H 1 2.813 4 H29 bmse000931 1 101 1 1 1 H27 H 1 2.658 4 H29 bmse000931 1 102 1 1 1 H27 H 1 2.522 4 H29 bmse000931 1 103 1 1 1 H27 H 1 2.348 4 H29 bmse000931 1 104 1 1 1 H27 H 1 1.908 4 H29 bmse000931 1 105 1 1 1 H27 H 1 1.703 4 H29 bmse000931 1 106 1 1 1 H28 H 1 3.269 4 H30 bmse000931 1 107 1 1 1 H28 H 1 2.912 4 H30 bmse000931 1 108 1 1 1 H28 H 1 2.813 4 H30 bmse000931 1 109 1 1 1 H28 H 1 2.658 4 H30 bmse000931 1 110 1 1 1 H28 H 1 2.522 4 H30 bmse000931 1 111 1 1 1 H28 H 1 2.348 4 H30 bmse000931 1 112 1 1 1 H28 H 1 1.908 4 H30 bmse000931 1 113 1 1 1 H28 H 1 1.703 4 H30 bmse000931 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 bmse000931 1 1 6 bmse000931 1 1 14 bmse000931 1 1 22 bmse000931 1 2 2 bmse000931 1 2 7 bmse000931 1 2 15 bmse000931 1 2 23 bmse000931 1 3 3 bmse000931 1 3 8 bmse000931 1 3 16 bmse000931 1 3 24 bmse000931 1 4 4 bmse000931 1 4 9 bmse000931 1 4 17 bmse000931 1 4 25 bmse000931 1 5 5 bmse000931 1 5 10 bmse000931 1 5 18 bmse000931 1 5 26 bmse000931 1 6 29 bmse000931 1 6 34 bmse000931 1 6 39 bmse000931 1 7 30 bmse000931 1 7 35 bmse000931 1 7 40 bmse000931 1 8 31 bmse000931 1 8 36 bmse000931 1 8 41 bmse000931 1 9 32 bmse000931 1 9 37 bmse000931 1 9 42 bmse000931 1 10 33 bmse000931 1 10 38 bmse000931 1 10 43 bmse000931 1 11 44 bmse000931 1 11 52 bmse000931 1 11 60 bmse000931 1 11 68 bmse000931 1 11 79 bmse000931 1 11 87 bmse000931 1 11 98 bmse000931 1 11 106 bmse000931 1 12 45 bmse000931 1 12 53 bmse000931 1 12 61 bmse000931 1 12 69 bmse000931 1 12 80 bmse000931 1 12 88 bmse000931 1 12 99 bmse000931 1 12 107 bmse000931 1 13 46 bmse000931 1 13 54 bmse000931 1 13 62 bmse000931 1 13 70 bmse000931 1 13 81 bmse000931 1 13 89 bmse000931 1 13 100 bmse000931 1 13 108 bmse000931 1 14 47 bmse000931 1 14 55 bmse000931 1 14 63 bmse000931 1 14 71 bmse000931 1 14 82 bmse000931 1 14 90 bmse000931 1 14 101 bmse000931 1 14 109 bmse000931 1 15 48 bmse000931 1 15 56 bmse000931 1 15 64 bmse000931 1 15 72 bmse000931 1 15 83 bmse000931 1 15 91 bmse000931 1 15 102 bmse000931 1 15 110 bmse000931 1 16 49 bmse000931 1 16 57 bmse000931 1 16 65 bmse000931 1 16 73 bmse000931 1 16 84 bmse000931 1 16 92 bmse000931 1 16 103 bmse000931 1 16 111 bmse000931 1 17 50 bmse000931 1 17 58 bmse000931 1 17 66 bmse000931 1 17 74 bmse000931 1 17 85 bmse000931 1 17 93 bmse000931 1 17 104 bmse000931 1 17 112 bmse000931 1 18 51 bmse000931 1 18 59 bmse000931 1 18 67 bmse000931 1 18 75 bmse000931 1 18 86 bmse000931 1 18 94 bmse000931 1 18 105 bmse000931 1 18 113 bmse000931 1 19 76 bmse000931 1 19 95 bmse000931 1 20 77 bmse000931 1 20 96 bmse000931 1 21 78 bmse000931 1 21 97 bmse000931 1 stop_ save_