################################### # 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID bmse010362 _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_1 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ; As this dimer contains a plane of symmetry the CS's are reported for one unit. ; 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 bmse010362 1 2 '1D 13C' 1 $sample_1 bmse010362 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 ? ? bmse010362 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.Seq_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.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _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 1 1 C2 C 13 20.18 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 2 ? 1 1 1 1 1 C1 C 13 20.18 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 3 ? 1 1 1 1 1 C20 C 13 48.76 ? ? 1 ? ? ? ? ? B ? bmse010362 1 4 ? 1 1 1 1 1 C19 C 13 48.76 ? ? 1 ? ? ? ? ? B ? bmse010362 1 5 ? 1 1 1 1 1 C5 C 13 55.56 ? ? 1 ? ? ? ? ? 3OMe ? bmse010362 1 6 ? 1 1 1 1 1 C3 C 13 55.56 ? ? 1 ? ? ? ? ? 3OMe ? bmse010362 1 7 ? 1 1 1 1 1 C6 C 13 55.56 ? ? 1 ? ? ? ? ? 5OMe ? bmse010362 1 8 ? 1 1 1 1 1 C4 C 13 55.56 ? ? 1 ? ? ? ? ? 5OMe ? bmse010362 1 9 ? 1 1 1 1 1 C22 C 13 82.61 ? ? 1 ? ? ? ? ? A ? bmse010362 1 10 ? 1 1 1 1 1 C21 C 13 82.61 ? ? 1 ? ? ? ? ? A ? bmse010362 1 11 ? 1 1 1 1 1 C9 C 13 103.05 ? ? 1 ? ? ? ? ? 2 ? bmse010362 1 12 ? 1 1 1 1 1 C7 C 13 103.05 ? ? 1 ? ? ? ? ? 2 ? bmse010362 1 13 ? 1 1 1 1 1 C10 C 13 103.05 ? ? 1 ? ? ? ? ? 6 ? bmse010362 1 14 ? 1 1 1 1 1 C8 C 13 103.05 ? ? 1 ? ? ? ? ? 6 ? bmse010362 1 15 ? 1 1 1 1 1 C24 C 13 129.76 ? ? 1 ? ? ? ? ? 4 ? bmse010362 1 16 ? 1 1 1 1 1 C23 C 13 129.76 ? ? 1 ? ? ? ? ? 4 ? bmse010362 1 17 ? 1 1 1 1 1 C14 C 13 137.84 ? ? 1 ? ? ? ? ? 1 ? bmse010362 1 18 ? 1 1 1 1 1 C13 C 13 137.84 ? ? 1 ? ? ? ? ? 1 ? bmse010362 1 19 ? 1 1 1 1 1 C17 C 13 153.54 ? ? 1 ? ? ? ? ? 3 ? bmse010362 1 20 ? 1 1 1 1 1 C15 C 13 153.54 ? ? 1 ? ? ? ? ? 3 ? bmse010362 1 21 ? 1 1 1 1 1 C18 C 13 153.54 ? ? 1 ? ? ? ? ? 5 ? bmse010362 1 22 ? 1 1 1 1 1 C16 C 13 153.54 ? ? 1 ? ? ? ? ? 5 ? bmse010362 1 23 ? 1 1 1 1 1 C12 C 13 168.50 ? ? 1 ? ? ? ? ? AcC=O ? bmse010362 1 24 ? 1 1 1 1 1 C11 C 13 168.50 ? ? 1 ? ? ? ? ? AcC=O ? bmse010362 1 25 ? 1 1 1 1 1 C26 C 13 175.77 ? ? 1 ? ? ? ? ? G ? bmse010362 1 26 ? 1 1 1 1 1 C25 C 13 175.77 ? ? 1 ? ? ? ? ? G ? bmse010362 1 27 ? 1 1 1 1 1 H44 H 1 2.23 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 28 ? 1 1 1 1 1 H42 H 1 2.23 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 29 ? 1 1 1 1 1 H43 H 1 2.23 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 30 ? 1 1 1 1 1 H39 H 1 2.23 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 31 ? 1 1 1 1 1 H40 H 1 2.23 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 32 ? 1 1 1 1 1 H41 H 1 2.23 ? ? 1 ? ? ? ? ? AcMe ? bmse010362 1 33 ? 1 1 1 1 1 H52 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 34 ? 1 1 1 1 1 H51 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 35 ? 1 1 1 1 1 H53 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 36 ? 1 1 1 1 1 H54 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 37 ? 1 1 1 1 1 H56 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 38 ? 1 1 1 1 1 H55 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 39 ? 1 1 1 1 1 H45 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 40 ? 1 1 1 1 1 H47 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 41 ? 1 1 1 1 1 H46 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 42 ? 1 1 1 1 1 H49 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 43 ? 1 1 1 1 1 H50 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 44 ? 1 1 1 1 1 H48 H 1 3.81 ? ? 1 ? ? ? ? ? OMe ? bmse010362 1 45 ? 1 1 1 1 1 H62 H 1 4.20 ? ? 1 ? ? ? ? ? B ? bmse010362 1 46 ? 1 1 1 1 1 H61 H 1 4.20 ? ? 1 ? ? ? ? ? B ? bmse010362 1 47 ? 1 1 1 1 1 H64 H 1 5.86 ? ? 1 ? ? ? ? ? A ? bmse010362 1 48 ? 1 1 1 1 1 H63 H 1 5.86 ? ? 1 ? ? ? ? ? A ? bmse010362 1 49 ? 1 1 1 1 1 H59 H 1 6.81 ? ? 1 ? ? ? ? ? 2 ? bmse010362 1 50 ? 1 1 1 1 1 H57 H 1 6.81 ? ? 1 ? ? ? ? ? 2 ? bmse010362 1 51 ? 1 1 1 1 1 H60 H 1 6.81 ? ? 1 ? ? ? ? ? 6 ? bmse010362 1 52 ? 1 1 1 1 1 H58 H 1 6.81 ? ? 1 ? ? ? ? ? 6 ? bmse010362 1 stop_ save_