################################### # 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 52169 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'GlcNAc-MurNAc-D-Ala-D-isoGlu-diamino pimelic acid dimer' _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.Chem_shift_1H_err 0.03 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 52169 1 2 '2D 1H-1H NOESY' . . . 52169 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 . . 52169 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_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 NAG H1 H 1 4.67 0.03 . 1 . . . . . 1 NAG H1 . 52169 1 2 . 1 . 1 1 1 NAG H2 H 1 3.74 0.03 . 4 . . . . . 1 NAG H2 . 52169 1 3 . 1 . 1 1 1 NAG H3 H 1 3.58 0.03 . 4 . . . . . 1 NAG H3 . 52169 1 4 . 1 . 1 1 1 NAG H4 H 1 3.48 0.03 . 4 . . . . . 1 NAG H4 . 52169 1 5 . 1 . 1 1 1 NAG H5 H 1 3.44 0.03 . 4 . . . . . 1 NAG H5 . 52169 1 6 . 1 . 1 1 1 NAG HH2 H 1 8.35 0.03 . 1 . . . . . 1 NAG HH2 . 52169 1 7 . 1 . 1 1 1 NAG H8 H 1 2.08 0.03 . 1 . . . . . 1 NAG H8 . 52169 1 8 . 1 . 1 2 2 MUR H1 H 1 4.43 0.03 . 4 . . . . . 2 MUR H1 . 52169 1 9 . 1 . 1 2 2 MUR H2 H 1 4.32 0.03 . 4 . . . . . 2 MUR H2 . 52169 1 10 . 1 . 1 2 2 MUR HH2 H 1 8.11 0.03 . 1 . . . . . 2 MUR HH2 . 52169 1 11 . 1 . 1 2 2 MUR H8 H 1 2.01 0.03 . 1 . . . . . 2 MUR H8 . 52169 1 12 . 1 . 1 2 2 MUR H9 H 1 4.28 0.03 . 1 . . . . . 2 MUR H9 . 52169 1 13 . 1 . 1 2 2 MUR H11 H 1 1.42 0.03 . 1 . . . . . 2 MUR H11 . 52169 1 14 . 1 . 1 3 3 DAL H H 1 8.41 0.03 . 1 . . . . . 3 ALA HN . 52169 1 15 . 1 . 1 3 3 DAL HA H 1 4.32 0.03 . 1 . . . . . 3 ALA HA . 52169 1 16 . 1 . 1 3 3 DAL HB1 H 1 1.43 0.03 . 1 . . . . . 3 ALA HB# . 52169 1 17 . 1 . 1 3 3 DAL HB2 H 1 1.43 0.03 . 1 . . . . . 3 ALA HB# . 52169 1 18 . 1 . 1 3 3 DAL HB3 H 1 1.43 0.03 . 1 . . . . . 3 ALA HB# . 52169 1 19 . 1 . 1 4 4 DGL H H 1 7.92 0.03 . 1 . . . . . 4 DGL H . 52169 1 20 . 1 . 1 4 4 DGL HA H 1 4.20 0.03 . 1 . . . . . 4 DGL HA . 52169 1 21 . 1 . 1 4 4 DGL HB2 H 1 2.10 0.03 . 2 . . . . . 4 DGL HB2 . 52169 1 22 . 1 . 1 4 4 DGL HB3 H 1 1.90 0.03 . 2 . . . . . 4 DGL HB3 . 52169 1 23 . 1 . 1 4 4 DGL HG2 H 1 2.26 0.03 . 1 . . . . . 4 DGL HG2 . 52169 1 24 . 1 . 1 4 4 DGL HG3 H 1 2.26 0.03 . 1 . . . . . 4 DGL HG3 . 52169 1 25 . 1 . 1 5 5 API H H 1 8.11 0.03 . 1 . . . . . 5 API HN . 52169 1 26 . 1 . 1 5 5 API HA H 1 4.43 0.03 . 1 . . . . . 5 API HA . 52169 1 27 . 1 . 1 5 5 API HB2 H 1 1.74 0.03 . 1 . . . . . 5 API HB2 . 52169 1 28 . 1 . 1 5 5 API HB3 H 1 1.74 0.03 . 1 . . . . . 5 API HB3 . 52169 1 29 . 1 . 1 5 5 API HG2 H 1 1.69 0.03 . 1 . . . . . 5 API HG2 . 52169 1 30 . 1 . 1 5 5 API HG3 H 1 1.69 0.03 . 1 . . . . . 5 API HG3 . 52169 1 31 . 1 . 1 5 5 API HD2 H 1 1.95 0.03 . 1 . . . . . 5 API HD2 . 52169 1 32 . 1 . 1 5 5 API HD3 H 1 1.95 0.03 . 1 . . . . . 5 API HD3 . 52169 1 33 . 1 . 1 5 5 API HE H 1 4.26 0.03 . 1 . . . . . 5 API HE . 52169 1 34 . 1 . 1 5 5 API HH H 1 8.04 0.03 . 1 . . . . . 5 API HN . 52169 1 stop_ save_