################################### # 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 bmse000317 _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 bmse000317 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000317 1 3 '1D 13C' 1 $sample_1 bmse000317 1 4 '1D DEPT90' 1 $sample_1 bmse000317 1 5 '1D DEPT135' 1 $sample_1 bmse000317 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000317 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000317 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 bmse000317 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.Val_err _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 C17 C 13 52.4 0.01 1 C7 ? bmse000317 1 2 1 1 1 C10 C 13 52.637 0.01 1 C8 ? bmse000317 1 3 1 1 1 C13 C 13 56.366 0.01 1 C9 ? bmse000317 1 4 1 1 1 C19 C 13 96.463 0.01 1 C10 ? bmse000317 1 5 1 1 1 C12 C 13 57.223 0.01 1 C11 ? bmse000317 1 6 1 1 1 C8 C 13 46.781 0.01 1 C12 ? bmse000317 1 7 1 1 1 C16 C 13 56.745 0.01 1 C13 ? bmse000317 1 8 1 1 1 C18 C 13 80.768 0.01 1 C14 ? bmse000317 1 9 1 1 1 C7 C 13 45.579 0.01 1 C15 ? bmse000317 1 10 1 1 1 C3 C 13 19.206 0.01 1 C16 ? bmse000317 1 11 1 1 1 C5 C 13 40.506 0.01 1 C17 ? bmse000317 1 12 1 1 1 C9 C 13 159.495 0.01 1 C18 ? bmse000317 1 13 1 1 1 C6 C 13 135.259 0.01 1 C19 ? bmse000317 1 14 1 1 1 C11 C 13 71.744 0.01 1 C20 ? bmse000317 1 15 1 1 1 C15 C 13 185.418 0.01 1 C21 ? bmse000317 1 16 1 1 1 C14 C 13 182.257 0.01 1 C22 ? bmse000317 1 17 1 1 1 C2 C 13 16.427 0.01 1 C23 ? bmse000317 1 18 1 1 1 C4 C 13 134.828 0.01 1 C24 ? bmse000317 1 19 1 1 1 C1 C 13 109.36 0.01 1 C25 ? bmse000317 1 20 1 1 1 H41 H 1 2.081 0.005 1 H26 ? bmse000317 1 21 1 1 1 H44 H 1 3.094 0.005 1 H27 ? bmse000317 1 22 1 1 1 H43 H 1 2.57 0.005 1 H28 ? bmse000317 1 23 1 1 1 H39 H 1 1.927 0.005 2 H29 'ambiguity with H30' bmse000317 1 24 1 1 1 H40 H 1 1.719 0.005 2 H30 'ambiguity with H29' bmse000317 1 25 1 1 1 H37 H 1 2.283 0.005 2 H31 'degeneracy with H32' bmse000317 1 26 1 1 1 H38 H 1 2.283 0.005 2 H32 'degeneracy with H31' bmse000317 1 27 1 1 1 H31 H 1 1.79 0.01 4 H33 'degeneracy H33,34 with H36' bmse000317 1 28 1 1 1 H32 H 1 1.79 0.01 4 H34 'degeneracy H33,34 with H36' bmse000317 1 29 1 1 1 H34 H 1 1.971 0.005 2 H35 'ambiguity with H36' bmse000317 1 30 1 1 1 H35 H 1 1.79 0.01 4 H36 'ambiguity with H35' bmse000317 1 31 1 1 1 H36 H 1 6.47 0.005 1 H37 ? bmse000317 1 32 1 1 1 H42 H 1 4.162 0.005 ? H38 ? bmse000317 1 33 1 1 1 H30 H 1 1.225 0.005 ? H39 ? bmse000317 1 34 1 1 1 H28 H 1 1.225 0.005 ? H40 ? bmse000317 1 35 1 1 1 H29 H 1 1.225 0.005 ? H41 ? bmse000317 1 36 1 1 1 H33 H 1 5.926 0.005 1 H42 ? bmse000317 1 37 1 1 1 H26 H 1 5.157 0.005 2 H44 'ambiguity with H45' bmse000317 1 38 1 1 1 H27 H 1 5.021 0.005 2 H45 'ambiguity with H44' bmse000317 1 stop_ save_