################################### # 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 bmse000648 _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 bmse000648 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000648 1 3 '1D 13C' 1 $sample_1 bmse000648 1 4 '1D DEPT90' 1 $sample_1 bmse000648 1 5 '1D DEPT135' 1 $sample_1 bmse000648 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000648 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000648 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000648 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 bmse000648 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 C9 C 13 38.199 1 C9 bmse000648 1 2 1 1 1 C16 C 13 74.894 1 C10 bmse000648 1 3 1 1 1 C11 C 13 129.539 4 C11 bmse000648 1 4 1 1 1 C8 C 13 117.874 4 C12 bmse000648 1 5 1 1 1 C2 C 13 123.480 4 C13 bmse000648 1 6 1 1 1 C18 C 13 173.791 1 C14 bmse000648 1 7 1 1 1 C15 C 13 150.033 4 C15 bmse000648 1 8 1 1 1 C5 C 13 116.793 4 C16 bmse000648 1 9 1 1 1 C13 C 13 147.099 4 C17 bmse000648 1 10 1 1 1 C17 C 13 168.764 1 C18 bmse000648 1 11 1 1 1 C10 C 13 130.943 4 C19 bmse000648 1 12 1 1 1 C6 C 13 114.685 1 C20 bmse000648 1 13 1 1 1 C3 C 13 148.047 1 C21 bmse000648 1 14 1 1 1 C7 C 13 115.506 4 C22 bmse000648 1 15 1 1 1 C1 C 13 122.108 4 C23 bmse000648 1 16 1 1 1 C14 C 13 146.450 4 C24 bmse000648 1 17 1 1 1 C4 C 13 116.591 4 C25 bmse000648 1 18 1 1 1 C12 C 13 145.575 4 C26 bmse000648 1 19 1 1 1 H35 H 1 3.054 1 H27 bmse000648 1 20 1 1 1 H36 H 1 3.054 1 H28 bmse000648 1 21 1 1 1 H37 H 1 5.190 1 H29 bmse000648 1 22 1 1 1 H34 H 1 7.043 4 H30 bmse000648 1 23 1 1 1 H28 H 1 6.770 4 H31 bmse000648 1 24 1 1 1 H31 H 1 6.770 4 H32 bmse000648 1 25 1 1 1 H32 H 1 6.264 1 H33 bmse000648 1 26 1 1 1 H29 H 1 7.552 1 H34 bmse000648 1 27 1 1 1 H33 H 1 6.770 4 H35 bmse000648 1 28 1 1 1 H27 H 1 6.701 4 H36 bmse000648 1 29 1 1 1 H30 H 1 6.701 4 H37 bmse000648 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 3 bmse000648 1 1 11 bmse000648 1 2 4 bmse000648 1 2 14 bmse000648 1 3 5 bmse000648 1 3 15 bmse000648 1 4 7 bmse000648 1 4 9 bmse000648 1 4 16 bmse000648 1 4 18 bmse000648 1 5 8 bmse000648 1 5 17 bmse000648 1 6 22 bmse000648 1 6 27 bmse000648 1 7 23 bmse000648 1 7 28 bmse000648 1 8 24 bmse000648 1 8 29 bmse000648 1 stop_ save_