################################### # 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 bmse000628 _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 bmse000628 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000628 1 3 '1D 13C' 1 $sample_1 bmse000628 1 4 '1D DEPT90' 1 $sample_1 bmse000628 1 5 '1D DEPT135' 1 $sample_1 bmse000628 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000628 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000628 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000628 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 bmse000628 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.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C12 C 13 64.878 1 C3 ? bmse000628 1 2 1 1 1 C15 C 13 31.845 1 C4 ? bmse000628 1 3 1 1 1 C13 C 13 60.174 2 C5 ? bmse000628 1 4 1 1 1 C14 C 13 59.886 2 C6 ? bmse000628 1 5 1 1 1 C16 C 13 71.495 1 C7 ? bmse000628 1 6 1 1 1 C17 C 13 71.495 1 C8 ? bmse000628 1 7 1 1 1 C11 C 13 40.494 1 C9 'peak mostly buried in solvent' bmse000628 1 8 1 1 1 C1 C 13 18.258 1 C10 ? bmse000628 1 9 1 1 1 C2 C 13 19.478 1 C11 ? bmse000628 1 10 1 1 1 C3 C 13 19.478 1 C12 ? bmse000628 1 11 1 1 1 C18 C 13 138.006 1 C13 ? bmse000628 1 12 1 1 1 C20 C 13 34.493 1 C14 ? bmse000628 1 13 1 1 1 C19 C 13 148.228 1 C15 ? bmse000628 1 14 1 1 1 C7 C 13 129.171 1 C16 ? bmse000628 1 15 1 1 1 C8 C 13 129.171 1 C17 ? bmse000628 1 16 1 1 1 C9 C 13 125.203 1 C18 ? bmse000628 1 17 1 1 1 C10 C 13 125.203 1 C19 ? bmse000628 1 18 1 1 1 C4 C 13 31.694 1 C20 ? bmse000628 1 19 1 1 1 C5 C 13 31.694 1 C21 ? bmse000628 1 20 1 1 1 C6 C 13 31.694 1 C22 ? bmse000628 1 21 1 1 1 H47 H 1 2.067 1 H23 ? bmse000628 1 22 1 1 1 H48 H 1 2.067 1 H24 ? bmse000628 1 23 1 1 1 H53 H 1 1.935 1 H25 ? bmse000628 1 24 1 1 1 H49 H 1 1.530 4 H26 ? bmse000628 1 25 1 1 1 H50 H 1 2.685 4 H27 ? bmse000628 1 26 1 1 1 H51 H 1 1.530 4 H28 ? bmse000628 1 27 1 1 1 H52 H 1 2.685 4 H29 ? bmse000628 1 28 1 1 1 H54 H 1 3.539 1 H30 ? bmse000628 1 29 1 1 1 H55 H 1 3.539 1 H31 ? bmse000628 1 30 1 1 1 H45 H 1 2.685 4 H32 ? bmse000628 1 31 1 1 1 H46 H 1 2.220 4 H33 ? bmse000628 1 32 1 1 1 H25 H 1 0.758 1 H34 ? bmse000628 1 33 1 1 1 H24 H 1 0.758 1 H35 ? bmse000628 1 34 1 1 1 H23 H 1 0.758 1 H36 ? bmse000628 1 35 1 1 1 H27 H 1 1.032 1 H37 ? bmse000628 1 36 1 1 1 H26 H 1 1.032 1 H38 ? bmse000628 1 37 1 1 1 H28 H 1 1.032 1 H39 ? bmse000628 1 38 1 1 1 H31 H 1 1.032 1 H40 ? bmse000628 1 39 1 1 1 H30 H 1 1.032 1 H41 ? bmse000628 1 40 1 1 1 H29 H 1 1.032 1 H42 ? bmse000628 1 41 1 1 1 H41 H 1 7.066 1 H43 ? bmse000628 1 42 1 1 1 H42 H 1 7.066 1 H44 ? bmse000628 1 43 1 1 1 H43 H 1 7.271 1 H45 ? bmse000628 1 44 1 1 1 H44 H 1 7.271 1 H46 ? bmse000628 1 45 1 1 1 H34 H 1 1.256 1 H47 ? bmse000628 1 46 1 1 1 H33 H 1 1.256 1 H48 ? bmse000628 1 47 1 1 1 H32 H 1 1.256 1 H49 ? bmse000628 1 48 1 1 1 H35 H 1 1.256 1 H50 ? bmse000628 1 49 1 1 1 H36 H 1 1.256 1 H51 ? bmse000628 1 50 1 1 1 H37 H 1 1.256 1 H52 ? bmse000628 1 51 1 1 1 H38 H 1 1.256 1 H53 ? bmse000628 1 52 1 1 1 H40 H 1 1.256 1 H54 ? bmse000628 1 53 1 1 1 H39 H 1 1.256 1 H55 ? bmse000628 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 bmse000628 1 1 4 bmse000628 1 2 24 bmse000628 1 2 25 bmse000628 1 2 26 bmse000628 1 2 27 bmse000628 1 3 30 bmse000628 1 3 31 bmse000628 1 stop_ save_