################################### # 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001111 _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_ref_set01 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 bmse001111 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001111 1 3 '1D 13C' 1 $sample_1 bmse001111 1 4 '1D DEPT90' 1 $sample_1 bmse001111 1 5 '1D DEPT135' 1 $sample_1 bmse001111 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001111 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001111 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001111 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001111 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_topspin bmse001111 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 BMET001111 C15 C 13 37.8233 1 bmse001111 1 2 2 1 1 1 BMET001111 C12 C 13 40.9813 1 bmse001111 1 3 3 1 1 1 BMET001111 C10 C 13 44.7695 1 bmse001111 1 4 4 1 1 1 BMET001111 C14 C 13 143.1139 1 bmse001111 1 5 5 1 1 1 BMET001111 C13 C 13 40.9018 1 bmse001111 1 6 6 1 1 1 BMET001111 C9 C 13 32.678 1 bmse001111 1 7 7 1 1 1 BMET001111 C6 C 13 27.1349 1 bmse001111 1 8 8 1 1 1 BMET001111 C8 C 13 33.1105 1 bmse001111 1 9 9 1 1 1 BMET001111 C4 C 13 18.4147 1 bmse001111 1 10 10 1 1 1 BMET001111 C5 C 13 25.8924 1 bmse001111 1 11 11 1 1 1 BMET001111 C7 C 13 120.1185 1 bmse001111 1 12 12 1 1 1 BMET001111 C3 C 13 15.6616 1 bmse001111 1 13 13 1 1 1 BMET001111 C11 C 13 150.8021 1 bmse001111 1 14 14 1 1 1 BMET001111 C2 C 13 20.8557 1 bmse001111 1 15 15 1 1 1 BMET001111 C1 C 13 108.2739 1 bmse001111 1 16 16 1 1 1 BMET001111 H38 H 1 1.4241 1 bmse001111 1 17 17 1 1 1 BMET001111 H36 H 1 0.9833 2 bmse001111 1 18 18 1 1 1 BMET001111 H37 H 1 1.8775 2 bmse001111 1 19 19 1 1 1 BMET001111 H39 H 1 2.2336 1 bmse001111 1 20 20 1 1 1 BMET001111 H34 H 1 2.087 2 bmse001111 1 21 21 1 1 1 BMET001111 H35 H 1 2.3077 2 bmse001111 1 22 22 1 1 1 BMET001111 H29 H 1 1.4163 1 bmse001111 1 23 23 1 1 1 BMET001111 H30 H 1 1.4163 1 bmse001111 1 24 24 1 1 1 BMET001111 H32 H 1 1.1922 2 bmse001111 1 25 25 1 1 1 BMET001111 H33 H 1 1.768 2 bmse001111 1 26 26 1 1 1 BMET001111 H24 H 1 0.9571 1 bmse001111 1 27 27 1 1 1 BMET001111 H26 H 1 0.9571 1 bmse001111 1 28 28 1 1 1 BMET001111 H25 H 1 0.9571 1 bmse001111 1 29 29 1 1 1 BMET001111 H27 H 1 1.9496 2 bmse001111 1 30 30 1 1 1 BMET001111 H28 H 1 2.0308 2 bmse001111 1 31 31 1 1 1 BMET001111 H31 H 1 5.3324 1 bmse001111 1 32 32 1 1 1 BMET001111 H21 H 1 0.8724 1 bmse001111 1 33 33 1 1 1 BMET001111 H23 H 1 0.8724 1 bmse001111 1 34 34 1 1 1 BMET001111 H22 H 1 0.8724 1 bmse001111 1 35 35 1 1 1 BMET001111 H19 H 1 1.7165 1 bmse001111 1 36 36 1 1 1 BMET001111 H20 H 1 1.7165 1 bmse001111 1 37 37 1 1 1 BMET001111 H18 H 1 1.7165 1 bmse001111 1 38 38 1 1 1 BMET001111 H16 H 1 4.6829 1 bmse001111 1 39 39 1 1 1 BMET001111 H17 H 1 4.6829 1 bmse001111 1 stop_ save_