################################### # 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 bmse000945 _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 bmse000945 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000945 1 3 '1D 13C' 1 $sample_1 bmse000945 1 4 '1D DEPT90' 1 $sample_1 bmse000945 1 5 '1D DEPT135' 1 $sample_1 bmse000945 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000945 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000945 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000945 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000945 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000945 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 bmse000945 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 C12 C 13 131.732 1 C3 bmse000945 1 2 1 1 1 C15 C 13 163.406 1 C4 bmse000945 1 3 1 1 1 C14 C 13 156.239 1 C5 bmse000945 1 4 1 1 1 C11 C 13 123.924 1 C6 bmse000945 1 5 1 1 1 C13 C 13 178.503 1 C7 bmse000945 1 6 1 1 1 C10 C 13 107.561 1 C8 bmse000945 1 7 1 1 1 C8 C 13 133.806 4 C9 bmse000945 1 8 1 1 1 C8 C 13 131.629 4 C9 bmse000945 1 9 1 1 1 C8 C 13 129.050 4 C9 bmse000945 1 10 1 1 1 C8 C 13 125.685 4 C9 bmse000945 1 11 1 1 1 C8 C 13 125.244 4 C9 bmse000945 1 12 1 1 1 C8 C 13 118.100 4 C9 bmse000945 1 13 1 1 1 C9 C 13 133.806 4 C10 bmse000945 1 14 1 1 1 C9 C 13 131.629 4 C10 bmse000945 1 15 1 1 1 C9 C 13 129.050 4 C10 bmse000945 1 16 1 1 1 C9 C 13 125.685 4 C10 bmse000945 1 17 1 1 1 C9 C 13 125.244 4 C10 bmse000945 1 18 1 1 1 C9 C 13 118.100 4 C10 bmse000945 1 19 1 1 1 C6 C 13 126.288 1 C11 bmse000945 1 20 1 1 1 C7 C 13 126.288 1 C12 bmse000945 1 21 1 1 1 C4 C 13 133.806 4 C13 bmse000945 1 22 1 1 1 C4 C 13 131.629 4 C13 bmse000945 1 23 1 1 1 C4 C 13 129.050 4 C13 bmse000945 1 24 1 1 1 C4 C 13 125.685 4 C13 bmse000945 1 25 1 1 1 C4 C 13 125.244 4 C13 bmse000945 1 26 1 1 1 C4 C 13 118.100 4 C13 bmse000945 1 27 1 1 1 C5 C 13 133.806 4 C14 bmse000945 1 28 1 1 1 C5 C 13 131.629 4 C14 bmse000945 1 29 1 1 1 C5 C 13 129.050 4 C14 bmse000945 1 30 1 1 1 C5 C 13 125.685 4 C14 bmse000945 1 31 1 1 1 C5 C 13 125.244 4 C14 bmse000945 1 32 1 1 1 C5 C 13 118.100 4 C14 bmse000945 1 33 1 1 1 C2 C 13 133.806 4 C15 bmse000945 1 34 1 1 1 C2 C 13 131.629 4 C15 bmse000945 1 35 1 1 1 C2 C 13 129.050 4 C15 bmse000945 1 36 1 1 1 C2 C 13 125.685 4 C15 bmse000945 1 37 1 1 1 C2 C 13 125.244 4 C15 bmse000945 1 38 1 1 1 C2 C 13 118.100 4 C15 bmse000945 1 39 1 1 1 C3 C 13 133.806 4 C16 bmse000945 1 40 1 1 1 C3 C 13 131.629 4 C16 bmse000945 1 41 1 1 1 C3 C 13 129.050 4 C16 bmse000945 1 42 1 1 1 C3 C 13 125.685 4 C16 bmse000945 1 43 1 1 1 C3 C 13 125.244 4 C16 bmse000945 1 44 1 1 1 C3 C 13 118.100 4 C16 bmse000945 1 45 1 1 1 C1 C 13 133.806 4 C17 bmse000945 1 46 1 1 1 C1 C 13 131.629 4 C17 bmse000945 1 47 1 1 1 C1 C 13 129.050 4 C17 bmse000945 1 48 1 1 1 C1 C 13 125.685 4 C17 bmse000945 1 49 1 1 1 C1 C 13 125.244 4 C17 bmse000945 1 50 1 1 1 C1 C 13 118.100 4 C17 bmse000945 1 51 1 1 1 H27 H 1 6.835 1 H18 bmse000945 1 52 1 1 1 H25 H 1 8.237 4 H19 bmse000945 1 53 1 1 1 H25 H 1 7.705 4 H19 bmse000945 1 54 1 1 1 H25 H 1 7.550 4 H19 bmse000945 1 55 1 1 1 H25 H 1 7.425 4 H19 bmse000945 1 56 1 1 1 H26 H 1 8.237 4 H20 bmse000945 1 57 1 1 1 H26 H 1 7.705 4 H20 bmse000945 1 58 1 1 1 H26 H 1 7.550 4 H20 bmse000945 1 59 1 1 1 H26 H 1 7.425 4 H20 bmse000945 1 60 1 1 1 H23 H 1 7.931 1 H21 bmse000945 1 61 1 1 1 H24 H 1 7.931 1 H22 bmse000945 1 62 1 1 1 H21 H 1 8.237 4 H23 bmse000945 1 63 1 1 1 H21 H 1 7.705 4 H23 bmse000945 1 64 1 1 1 H21 H 1 7.550 4 H23 bmse000945 1 65 1 1 1 H21 H 1 7.425 4 H23 bmse000945 1 66 1 1 1 H22 H 1 8.237 4 H24 bmse000945 1 67 1 1 1 H22 H 1 7.705 4 H24 bmse000945 1 68 1 1 1 H22 H 1 7.550 4 H24 bmse000945 1 69 1 1 1 H22 H 1 7.425 4 H24 bmse000945 1 70 1 1 1 H19 H 1 8.237 4 H25 bmse000945 1 71 1 1 1 H19 H 1 7.705 4 H25 bmse000945 1 72 1 1 1 H19 H 1 7.550 4 H25 bmse000945 1 73 1 1 1 H19 H 1 7.425 4 H25 bmse000945 1 74 1 1 1 H20 H 1 8.237 4 H26 bmse000945 1 75 1 1 1 H20 H 1 7.705 4 H26 bmse000945 1 76 1 1 1 H20 H 1 7.550 4 H26 bmse000945 1 77 1 1 1 H20 H 1 7.425 4 H26 bmse000945 1 78 1 1 1 H18 H 1 8.237 4 H27 bmse000945 1 79 1 1 1 H18 H 1 7.705 4 H27 bmse000945 1 80 1 1 1 H18 H 1 7.550 4 H27 bmse000945 1 81 1 1 1 H18 H 1 7.425 4 H27 bmse000945 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 7 bmse000945 1 1 13 bmse000945 1 1 21 bmse000945 1 1 27 bmse000945 1 1 33 bmse000945 1 1 39 bmse000945 1 1 45 bmse000945 1 2 8 bmse000945 1 2 14 bmse000945 1 2 22 bmse000945 1 2 28 bmse000945 1 2 34 bmse000945 1 2 40 bmse000945 1 2 46 bmse000945 1 3 9 bmse000945 1 3 15 bmse000945 1 3 23 bmse000945 1 3 29 bmse000945 1 3 35 bmse000945 1 3 41 bmse000945 1 3 47 bmse000945 1 4 10 bmse000945 1 4 16 bmse000945 1 4 24 bmse000945 1 4 30 bmse000945 1 4 36 bmse000945 1 4 42 bmse000945 1 4 48 bmse000945 1 5 11 bmse000945 1 5 17 bmse000945 1 5 25 bmse000945 1 5 31 bmse000945 1 5 37 bmse000945 1 5 43 bmse000945 1 5 49 bmse000945 1 6 12 bmse000945 1 6 18 bmse000945 1 6 26 bmse000945 1 6 32 bmse000945 1 6 38 bmse000945 1 6 44 bmse000945 1 6 50 bmse000945 1 7 52 bmse000945 1 7 56 bmse000945 1 7 62 bmse000945 1 7 66 bmse000945 1 7 70 bmse000945 1 7 74 bmse000945 1 7 78 bmse000945 1 8 53 bmse000945 1 8 57 bmse000945 1 8 63 bmse000945 1 8 67 bmse000945 1 8 71 bmse000945 1 8 75 bmse000945 1 8 79 bmse000945 1 9 54 bmse000945 1 9 58 bmse000945 1 9 64 bmse000945 1 9 68 bmse000945 1 9 72 bmse000945 1 9 76 bmse000945 1 9 80 bmse000945 1 10 55 bmse000945 1 10 59 bmse000945 1 10 65 bmse000945 1 10 69 bmse000945 1 10 73 bmse000945 1 10 77 bmse000945 1 10 81 bmse000945 1 stop_ save_