################################### # 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 bmse000115 _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, 0.5 mM' 1 $sample_1 bmse000115 1 2 '1D 1H' 1 $sample_1 bmse000115 1 3 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000115 1 4 '1D 13C' 1 $sample_1 bmse000115 1 5 '1D DEPT90' 1 $sample_1 bmse000115 1 6 '1D DEPT135' 1 $sample_1 bmse000115 1 7 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000115 1 8 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000115 1 9 '2D [1H,1H]-COSY' 1 $sample_1 bmse000115 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000115 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 bmse000115 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 65.543 4 C1 bmse000115 1 2 1 1 1 C2 C 13 65.139 4 C1 bmse000115 1 3 1 1 1 C4 C 13 75.679 4 C2 bmse000115 1 4 1 1 1 C4 C 13 73.8 4 C2 bmse000115 1 5 1 1 1 C4 C 13 73.675 4 C2 bmse000115 1 6 1 1 1 C4 C 13 72.374 4 C2 bmse000115 1 7 1 1 1 C6 C 13 75.679 4 C3 bmse000115 1 8 1 1 1 C6 C 13 73.8 4 C3 bmse000115 1 9 1 1 1 C6 C 13 73.675 4 C3 bmse000115 1 10 1 1 1 C6 C 13 72.374 4 C3 bmse000115 1 11 1 1 1 C5 C 13 75.679 4 C4 bmse000115 1 12 1 1 1 C5 C 13 73.8 4 C4 bmse000115 1 13 1 1 1 C5 C 13 73.675 4 C4 bmse000115 1 14 1 1 1 C5 C 13 72.374 4 C4 bmse000115 1 15 1 1 1 C3 C 13 75.679 4 C5 bmse000115 1 16 1 1 1 C3 C 13 73.8 4 C5 bmse000115 1 17 1 1 1 C3 C 13 73.675 4 C5 bmse000115 1 18 1 1 1 C3 C 13 72.374 4 C5 bmse000115 1 19 1 1 1 C1 C 13 65.543 4 C6 bmse000115 1 20 1 1 1 C1 C 13 65.139 4 C6 bmse000115 1 21 1 1 1 H15 H 1 3.825 4 H13 bmse000115 1 22 1 1 1 H15 H 1 3.754 4 H13 bmse000115 1 23 1 1 1 H15 H 1 3.625 4 H13 bmse000115 1 24 1 1 1 H16 H 1 3.825 4 H14 bmse000115 1 25 1 1 1 H16 H 1 3.754 4 H14 bmse000115 1 26 1 1 1 H16 H 1 3.625 4 H14 bmse000115 1 27 1 1 1 H18 H 1 3.825 4 H15 bmse000115 1 28 1 1 1 H18 H 1 3.754 4 H15 bmse000115 1 29 1 1 1 H18 H 1 3.625 4 H15 bmse000115 1 30 1 1 1 H20 H 1 3.825 4 H16 bmse000115 1 31 1 1 1 H20 H 1 3.754 4 H16 bmse000115 1 32 1 1 1 H20 H 1 3.625 4 H16 bmse000115 1 33 1 1 1 H19 H 1 3.825 4 H17 bmse000115 1 34 1 1 1 H19 H 1 3.754 4 H17 bmse000115 1 35 1 1 1 H19 H 1 3.625 4 H17 bmse000115 1 36 1 1 1 H17 H 1 3.825 4 H18 bmse000115 1 37 1 1 1 H17 H 1 3.754 4 H18 bmse000115 1 38 1 1 1 H17 H 1 3.625 4 H18 bmse000115 1 39 1 1 1 H13 H 1 3.825 4 H19 bmse000115 1 40 1 1 1 H13 H 1 3.754 4 H19 bmse000115 1 41 1 1 1 H13 H 1 3.625 4 H19 bmse000115 1 42 1 1 1 H14 H 1 3.825 4 H20 bmse000115 1 43 1 1 1 H14 H 1 3.754 4 H20 bmse000115 1 44 1 1 1 H14 H 1 3.625 4 H20 bmse000115 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 bmse000115 1 1 19 bmse000115 1 2 2 bmse000115 1 2 20 bmse000115 1 3 3 bmse000115 1 3 7 bmse000115 1 3 11 bmse000115 1 3 15 bmse000115 1 4 4 bmse000115 1 4 8 bmse000115 1 4 12 bmse000115 1 4 16 bmse000115 1 5 5 bmse000115 1 5 9 bmse000115 1 5 13 bmse000115 1 5 17 bmse000115 1 6 6 bmse000115 1 6 10 bmse000115 1 6 14 bmse000115 1 6 18 bmse000115 1 7 21 bmse000115 1 7 24 bmse000115 1 7 27 bmse000115 1 7 30 bmse000115 1 7 33 bmse000115 1 7 36 bmse000115 1 7 39 bmse000115 1 7 42 bmse000115 1 8 22 bmse000115 1 8 25 bmse000115 1 8 28 bmse000115 1 8 31 bmse000115 1 8 34 bmse000115 1 8 37 bmse000115 1 8 40 bmse000115 1 8 43 bmse000115 1 9 23 bmse000115 1 9 26 bmse000115 1 9 29 bmse000115 1 9 32 bmse000115 1 9 35 bmse000115 1 9 38 bmse000115 1 9 41 bmse000115 1 9 44 bmse000115 1 stop_ save_