################################### # 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 50202 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name [R4L10]Teixobactin_Bound_DOPC _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 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 3 '2D 1H-15N' . . . 50202 1 4 '3D HNCA' . . . 50202 1 5 '3D HNCO' . . . 50202 1 6 '3D CBCA(CO)NH' . . . 50202 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 . . 50202 1 2 $software_2 . . 50202 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 2 2 ILE H H 1 8.39 0.03 . 1 . . . . . 2 ILE H . 50202 1 2 . 1 . 1 2 2 ILE C C 13 172.75 0.3 . 1 . . . . . 2 ILE C . 50202 1 3 . 1 . 1 2 2 ILE CA C 13 59.16 0.3 . 1 . . . . . 2 ILE CA . 50202 1 4 . 1 . 1 2 2 ILE CB C 13 42.43 0.3 . 1 . . . . . 2 ILE CB . 50202 1 5 . 1 . 1 2 2 ILE CG1 C 13 27.31 0.3 . 1 . . . . . 2 ILE CG1 . 50202 1 6 . 1 . 1 2 2 ILE CG2 C 13 16.85 0.3 . 1 . . . . . 2 ILE CG2 . 50202 1 7 . 1 . 1 2 2 ILE CD1 C 13 14.97 0.3 . 1 . . . . . 2 ILE CD1 . 50202 1 8 . 1 . 1 2 2 ILE N N 15 129.52 0.5 . 1 . . . . . 2 ILE N . 50202 1 9 . 1 . 1 3 3 SER H H 1 9.35 0.03 . 1 . . . . . 3 SER H . 50202 1 10 . 1 . 1 3 3 SER C C 13 172.47 0.3 . 1 . . . . . 3 SER C . 50202 1 11 . 1 . 1 3 3 SER CA C 13 57.14 0.3 . 1 . . . . . 3 SER CA . 50202 1 12 . 1 . 1 3 3 SER CB C 13 66.69 0.3 . 1 . . . . . 3 SER CB . 50202 1 13 . 1 . 1 3 3 SER N N 15 119.74 0.5 . 1 . . . . . 3 SER N . 50202 1 14 . 1 . 1 6 6 ILE H H 1 8.45 0.03 . 1 . . . . . 6 ILE H . 50202 1 15 . 1 . 1 6 6 ILE C C 13 176.18 0.3 . 1 . . . . . 6 ILE C . 50202 1 16 . 1 . 1 6 6 ILE CA C 13 57.26 0.3 . 1 . . . . . 6 ILE CA . 50202 1 17 . 1 . 1 6 6 ILE CB C 13 38.51 0.3 . 1 . . . . . 6 ILE CB . 50202 1 18 . 1 . 1 6 6 ILE CG1 C 13 26.82 0.3 . 1 . . . . . 6 ILE CG1 . 50202 1 19 . 1 . 1 6 6 ILE CG2 C 13 18.11 0.3 . 1 . . . . . 6 ILE CG2 . 50202 1 20 . 1 . 1 6 6 ILE CD1 C 13 12.26 0.3 . 1 . . . . . 6 ILE CD1 . 50202 1 21 . 1 . 1 6 6 ILE N N 15 121.26 0.5 . 1 . . . . . 6 ILE N . 50202 1 22 . 1 . 1 7 7 SER H H 1 11.57 0.03 . 1 . . . . . 7 SER H . 50202 1 23 . 1 . 1 7 7 SER C C 13 176.96 0.3 . 1 . . . . . 7 SER C . 50202 1 24 . 1 . 1 7 7 SER CA C 13 61.01 0.3 . 1 . . . . . 7 SER CA . 50202 1 25 . 1 . 1 7 7 SER CB C 13 65.07 0.3 . 1 . . . . . 7 SER CB . 50202 1 26 . 1 . 1 7 7 SER N N 15 127.09 0.5 . 1 . . . . . 7 SER N . 50202 1 27 . 1 . 1 9 9 ALA H H 1 8.6 0.03 . 1 . . . . . 9 ALA H . 50202 1 28 . 1 . 1 9 9 ALA C C 13 178.02 0.3 . 1 . . . . . 9 ALA C . 50202 1 29 . 1 . 1 9 9 ALA CA C 13 55.8 0.3 . 1 . . . . . 9 ALA CA . 50202 1 30 . 1 . 1 9 9 ALA CB C 13 18.57 0.3 . 1 . . . . . 9 ALA CB . 50202 1 31 . 1 . 1 9 9 ALA N N 15 126.81 0.5 . 1 . . . . . 9 ALA N . 50202 1 32 . 1 . 1 10 10 LEU H H 1 9.25 0.03 . 1 . . . . . 10 LEU H . 50202 1 33 . 1 . 1 10 10 LEU C C 13 176.05 0.3 . 1 . . . . . 10 LEU C . 50202 1 34 . 1 . 1 10 10 LEU CA C 13 55.38 0.3 . 1 . . . . . 10 LEU CA . 50202 1 35 . 1 . 1 10 10 LEU CB C 13 42.52 0.3 . 1 . . . . . 10 LEU CB . 50202 1 36 . 1 . 1 10 10 LEU CG C 13 27.2 0.3 . 1 . . . . . 10 LEU CG . 50202 1 37 . 1 . 1 10 10 LEU CD1 C 13 26.44 0.3 . 1 . . . . . 10 LEU CD1 . 50202 1 38 . 1 . 1 10 10 LEU CD2 C 13 23.51 0.3 . 1 . . . . . 10 LEU CD2 . 50202 1 39 . 1 . 1 10 10 LEU N N 15 114.76 0.5 . 1 . . . . . 10 LEU N . 50202 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 50202 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name LipidII_Bound_DOPC _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 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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 3 '2D 1H-15N' . . . 50202 2 4 '3D HNCA' . . . 50202 2 5 '3D HNCO' . . . 50202 2 6 '3D CBCA(CO)NH' . . . 50202 2 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 . . 50202 2 2 $software_2 . . 50202 2 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 . 2 . 2 1 1 DAL C C 13 176.86 0.3 . 1 . . . . . 1 DAL C . 50202 2 2 . 2 . 2 1 1 DAL CA C 13 52.85 0.3 . 1 . . . . . 1 DAL CA . 50202 2 3 . 2 . 2 1 1 DAL CB C 13 19.82 0.3 . 1 . . . . . 1 DAL CB . 50202 2 4 . 2 . 2 2 2 DGL CA C 13 34.97 0.3 . 1 . . . . . 2 DGL CA . 50202 2 5 . 2 . 2 2 2 DGL CB C 13 31.32 0.3 . 1 . . . . . 2 DGL CB . 50202 2 6 . 2 . 2 2 2 DGL CG C 13 57.52 0.3 . 1 . . . . . 2 DGL CG . 50202 2 7 . 2 . 2 2 2 DGL CD C 13 180.31 0.3 . 1 . . . . . 2 DGL CD . 50202 2 8 . 2 . 2 3 3 LYS CA C 13 57.3 0.3 . 1 . . . . . 3 LYS CA . 50202 2 9 . 2 . 2 3 3 LYS CB C 13 33.36 0.3 . 1 . . . . . 3 LYS CB . 50202 2 10 . 2 . 2 3 3 LYS CG C 13 25.35 0.3 . 1 . . . . . 3 LYS CG . 50202 2 11 . 2 . 2 3 3 LYS CD C 13 29.67 0.3 . 1 . . . . . 3 LYS CD . 50202 2 12 . 2 . 2 3 3 LYS CE C 13 42.69 0.3 . 1 . . . . . 3 LYS CE . 50202 2 13 . 2 . 2 6 6 MUB C1 C 13 97.91 0.3 . 1 . . . . . 6 NAM C1 . 50202 2 14 . 2 . 2 6 6 MUB C2 C 13 56.52 0.3 . 1 . . . . . 6 NAM C2 . 50202 2 15 . 2 . 2 6 6 MUB C3 C 13 81.47 0.3 . 1 . . . . . 6 NAM C3 . 50202 2 16 . 2 . 2 6 6 MUB C4 C 13 73.24 0.3 . 1 . . . . . 6 NAM C4 . 50202 2 17 . 2 . 2 6 6 MUB C5 C 13 76.11 0.3 . 1 . . . . . 6 NAM C5 . 50202 2 18 . 2 . 2 6 6 MUB C6 C 13 62.43 0.3 . 1 . . . . . 6 NAM C6 . 50202 2 19 . 2 . 2 6 6 MUB C7 C 13 176.51 0.3 . 1 . . . . . 6 NAM C7 . 50202 2 20 . 2 . 2 6 6 MUB C8 C 13 25.47 0.3 . 1 . . . . . 6 NAM C8 . 50202 2 21 . 2 . 2 6 6 MUB C9 C 13 81.27 0.3 . 1 . . . . . 6 NAM C9 . 50202 2 22 . 2 . 2 6 6 MUB C10 C 13 178.4 0.3 . 1 . . . . . 6 NAM C10 . 50202 2 23 . 2 . 2 6 6 MUB C11 C 13 21.59 0.3 . 1 . . . . . 6 NAM C11 . 50202 2 24 . 2 . 2 7 7 NAG C1 C 13 101.4 0.3 . 1 . . . . . 7 NAG C1 . 50202 2 25 . 2 . 2 7 7 NAG C2 C 13 58.83 0.3 . 1 . . . . . 7 NAG C2 . 50202 2 26 . 2 . 2 7 7 NAG C3 C 13 76.29 0.3 . 1 . . . . . 7 NAG C3 . 50202 2 27 . 2 . 2 7 7 NAG C4 C 13 73.33 0.3 . 1 . . . . . 7 NAG C4 . 50202 2 28 . 2 . 2 7 7 NAG C5 C 13 76.06 0.3 . 1 . . . . . 7 NAG C5 . 50202 2 29 . 2 . 2 7 7 NAG C6 C 13 64.1 0.3 . 1 . . . . . 7 NAG C6 . 50202 2 30 . 2 . 2 7 7 NAG C7 C 13 176.51 0.3 . 1 . . . . . 7 NAG C7 . 50202 2 31 . 2 . 2 7 7 NAG C8 C 13 25.47 0.3 . 1 . . . . . 7 NAG C8 . 50202 2 stop_ save_