################################### # 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 50938 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Teixobactin chemical shift' _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 . _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 CC' . . . 50938 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 . . 50938 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 DPH H H 1 8.8 . . . . . . . . 1 DPH H . 50938 1 2 . 1 . 1 1 1 DPH C C 13 170.5 . . . . . . . . 1 DPH C . 50938 1 3 . 1 . 1 1 1 DPH CA C 13 64.7 . . . . . . . . 1 DPH CA . 50938 1 4 . 1 . 1 1 1 DPH CB C 13 38.6 . . . . . . . . 1 DPH CB . 50938 1 5 . 1 . 1 1 1 DPH CG C 13 139.1 . . . . . . . . 1 DPH CG . 50938 1 6 . 1 . 1 1 1 DPH CD C 13 132.0 . . . . . . . . 1 DPH CD . 50938 1 7 . 1 . 1 1 1 DPH CE C 13 132.0 . . . . . . . . 1 DPH CE . 50938 1 8 . 1 . 1 1 1 DPH CZ C 13 132.0 . . . . . . . . 1 DPH CZ . 50938 1 9 . 1 . 1 1 1 DPH CN C 13 34.1 . . . . . . . . 1 DPH CN . 50938 1 10 . 1 . 1 1 1 DPH N N 15 40.7 . . . . . . . . 1 DPH N . 50938 1 11 . 1 . 1 2 2 ILE H H 1 8.9 . . . . . . . . 2 ILE H . 50938 1 12 . 1 . 1 2 2 ILE C C 13 174.1 . . . . . . . . 2 ILE C . 50938 1 13 . 1 . 1 2 2 ILE CA C 13 59.6 . . . . . . . . 2 ILE CA . 50938 1 14 . 1 . 1 2 2 ILE CB C 13 43.3 . . . . . . . . 2 ILE CB . 50938 1 15 . 1 . 1 2 2 ILE CG1 C 13 26.4 . . . . . . . . 2 ILE CG1 . 50938 1 16 . 1 . 1 2 2 ILE CG2 C 13 18.4 . . . . . . . . 2 ILE CG2 . 50938 1 17 . 1 . 1 2 2 ILE CD1 C 13 15.4 . . . . . . . . 2 ILE CD1 . 50938 1 18 . 1 . 1 2 2 ILE N N 15 128.9 . . . . . . . . 2 ILE N . 50938 1 19 . 1 . 1 3 3 SER H H 1 9.6 . . . . . . . . 3 SER H . 50938 1 20 . 1 . 1 3 3 SER C C 13 173.2 . . . . . . . . 3 SER C . 50938 1 21 . 1 . 1 3 3 SER CA C 13 57. . . . . . . . . 3 SER CA . 50938 1 22 . 1 . 1 3 3 SER CB C 13 67.1 . . . . . . . . 3 SER CB . 50938 1 23 . 1 . 1 3 3 SER N N 15 119.7 . . . . . . . . 3 SER N . 50938 1 24 . 1 . 1 4 4 DGN H H 1 9.0 . . . . . . . . 4 DGN H . 50938 1 25 . 1 . 1 4 4 DGN C C 13 175.1 . . . . . . . . 4 DGN C . 50938 1 26 . 1 . 1 4 4 DGN CA C 13 55.7 . . . . . . . . 4 DGN CA . 50938 1 27 . 1 . 1 4 4 DGN CB C 13 32.8 . . . . . . . . 4 DGN CB . 50938 1 28 . 1 . 1 4 4 DGN CG C 13 34.1 . . . . . . . . 4 DGN CG . 50938 1 29 . 1 . 1 4 4 DGN CD C 13 181.3 . . . . . . . . 4 DGN CD . 50938 1 30 . 1 . 1 4 4 DGN N N 15 121.0 . . . . . . . . 4 DGN N . 50938 1 31 . 1 . 1 5 5 28J H H 1 8.5 . . . . . . . . 5 28J H . 50938 1 32 . 1 . 1 5 5 28J C C 13 175.8 . . . . . . . . 5 28J C . 50938 1 33 . 1 . 1 5 5 28J CA C 13 58.0 . . . . . . . . 5 28J CA . 50938 1 34 . 1 . 1 5 5 28J CB C 13 44.8 . . . . . . . . 5 28J CB . 50938 1 35 . 1 . 1 5 5 28J CG1 C 13 30.7 . . . . . . . . 5 28J CG1 . 50938 1 36 . 1 . 1 5 5 28J CG2 C 13 17.5 . . . . . . . . 5 28J CG2 . 50938 1 37 . 1 . 1 5 5 28J CD1 C 13 15.9 . . . . . . . . 5 28J CD1 . 50938 1 38 . 1 . 1 5 5 28J N N 15 112.6 . . . . . . . . 5 28J N . 50938 1 39 . 1 . 1 6 6 ILE H H 1 8.6 . . . . . . . . 6 ILE H . 50938 1 40 . 1 . 1 6 6 ILE C C 13 177.2 . . . . . . . . 6 ILE C . 50938 1 41 . 1 . 1 6 6 ILE CA C 13 56.8 . . . . . . . . 6 ILE CA . 50938 1 42 . 1 . 1 6 6 ILE CB C 13 38.9 . . . . . . . . 6 ILE CB . 50938 1 43 . 1 . 1 6 6 ILE CG1 C 13 27.7 . . . . . . . . 6 ILE CG1 . 50938 1 44 . 1 . 1 6 6 ILE CG2 C 13 19.1 . . . . . . . . 6 ILE CG2 . 50938 1 45 . 1 . 1 6 6 ILE CD1 C 13 12.1 . . . . . . . . 6 ILE CD1 . 50938 1 46 . 1 . 1 6 6 ILE N N 15 120.7 . . . . . . . . 6 ILE N . 50938 1 47 . 1 . 1 7 7 SER H H 1 11.2 . . . . . . . . 7 SER H . 50938 1 48 . 1 . 1 7 7 SER C C 13 178.2 . . . . . . . . 7 SER C . 50938 1 49 . 1 . 1 7 7 SER CA C 13 61.3 . . . . . . . . 7 SER CA . 50938 1 50 . 1 . 1 7 7 SER CB C 13 65.4 . . . . . . . . 7 SER CB . 50938 1 51 . 1 . 1 7 7 SER N N 15 126.2 . . . . . . . . 7 SER N . 50938 1 52 . 1 . 1 8 8 DTC H H 1 8.7 . . . . . . . . 8 DTC H . 50938 1 53 . 1 . 1 8 8 DTC C C 13 173.3 . . . . . . . . 8 DTC C . 50938 1 54 . 1 . 1 8 8 DTC CA C 13 58.8 . . . . . . . . 8 DTC CA . 50938 1 55 . 1 . 1 8 8 DTC CB C 13 72.6 . . . . . . . . 8 DTC CB . 50938 1 56 . 1 . 1 8 8 DTC CG2 C 13 18.7 . . . . . . . . 8 DTC CG2 . 50938 1 57 . 1 . 1 8 8 DTC N N 15 110.8 . . . . . . . . 8 DTC N . 50938 1 58 . 1 . 1 9 9 ALA H H 1 9.0 . . . . . . . . 9 ALA H . 50938 1 59 . 1 . 1 9 9 ALA C C 13 179.6 . . . . . . . . 9 ALA C . 50938 1 60 . 1 . 1 9 9 ALA CA C 13 56.4 . . . . . . . . 9 ALA CA . 50938 1 61 . 1 . 1 9 9 ALA CB C 13 19.5 . . . . . . . . 9 ALA CB . 50938 1 62 . 1 . 1 9 9 ALA N N 15 127.8 . . . . . . . . 9 ALA N . 50938 1 63 . 1 . 1 10 10 ENN H H 1 9.6 . . . . . . . . 10 ENN H . 50938 1 64 . 1 . 1 10 10 ENN C C 13 175.6 . . . . . . . . 10 ENN C . 50938 1 65 . 1 . 1 10 10 ENN CA C 13 54.9 . . . . . . . . 10 ENN CA . 50938 1 66 . 1 . 1 10 10 ENN CB C 13 40.5 . . . . . . . . 10 ENN CB . 50938 1 67 . 1 . 1 10 10 ENN CG C 13 55.0 . . . . . . . . 10 ENN CG . 50938 1 68 . 1 . 1 10 10 ENN CD C 13 51.7 . . . . . . . . 10 ENN CD . 50938 1 69 . 1 . 1 10 10 ENN CZ C 13 163.0 . . . . . . . . 10 ENN CZ . 50938 1 70 . 1 . 1 10 10 ENN N N 15 110.9 . . . . . . . . 10 ENN N . 50938 1 71 . 1 . 1 11 11 ILE H H 1 8.7 . . . . . . . . 11 ILE H . 50938 1 72 . 1 . 1 11 11 ILE C C 13 173.0 . . . . . . . . 11 ILE C . 50938 1 73 . 1 . 1 11 11 ILE CA C 13 61.3 . . . . . . . . 11 ILE CA . 50938 1 74 . 1 . 1 11 11 ILE CB C 13 39.4 . . . . . . . . 11 ILE CB . 50938 1 75 . 1 . 1 11 11 ILE CG1 C 13 28.2 . . . . . . . . 11 ILE CG1 . 50938 1 76 . 1 . 1 11 11 ILE CG2 C 13 18.1 . . . . . . . . 11 ILE CG2 . 50938 1 77 . 1 . 1 11 11 ILE CD1 C 13 15.6 . . . . . . . . 11 ILE CD1 . 50938 1 78 . 1 . 1 11 11 ILE N N 15 117.7 . . . . . . . . 11 ILE N . 50938 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 50938 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Lipid II chemical shifts' _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 . _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 CC' . . . 50938 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 2 $software_2 . . 50938 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 ALA C C 13 176.9 . . . . . . . . 1 ALA C . 50938 2 2 . 2 . 2 1 1 ALA CA C 13 52.7 . . . . . . . . 1 ALA CA . 50938 2 3 . 2 . 2 1 1 ALA CB C 13 19.7 . . . . . . . . 1 ALA CB . 50938 2 4 . 2 . 2 2 2 DGL C C 13 179.1 . . . . . . . . 2 DGL C . 50938 2 5 . 2 . 2 2 2 DGL CA C 13 31.5 . . . . . . . . 2 DGL CA . 50938 2 6 . 2 . 2 2 2 DGL CB C 13 30.5 . . . . . . . . 2 DGL CB . 50938 2 7 . 2 . 2 2 2 DGL CG C 13 57.4 . . . . . . . . 2 DGL CG . 50938 2 8 . 2 . 2 2 2 DGL CD C 13 181.1 . . . . . . . . 2 DGL CD . 50938 2 9 . 2 . 2 3 3 LYS C C 13 176.8 . . . . . . . . 3 LYS C . 50938 2 10 . 2 . 2 3 3 LYS CA C 13 57.1 . . . . . . . . 3 LYS CA . 50938 2 11 . 2 . 2 3 3 LYS CB C 13 34.1 . . . . . . . . 3 LYS CB . 50938 2 12 . 2 . 2 3 3 LYS CG C 13 25.6 . . . . . . . . 3 LYS CG . 50938 2 13 . 2 . 2 3 3 LYS CD C 13 30.7 . . . . . . . . 3 LYS CD . 50938 2 14 . 2 . 2 3 3 LYS CE C 13 42.5 . . . . . . . . 3 LYS CE . 50938 2 15 . 2 . 2 4 4 ALA CA C 13 54.2 . . . . . . . . 4 ALA CA . 50938 2 16 . 2 . 2 4 4 ALA CB C 13 20.7 . . . . . . . . 4 ALA CB . 50938 2 17 . 2 . 2 6 6 MUB C1 C 13 98.9 . . . . . . . . 6 MUB C1 . 50938 2 18 . 2 . 2 6 6 MUB C2 C 13 57.2 . . . . . . . . 6 MUB C2 . 50938 2 19 . 2 . 2 6 6 MUB C3 C 13 81.7 . . . . . . . . 6 MUB C3 . 50938 2 20 . 2 . 2 6 6 MUB C4 C 13 74.4 . . . . . . . . 6 MUB C4 . 50938 2 21 . 2 . 2 6 6 MUB C5 C 13 77.6 . . . . . . . . 6 MUB C5 . 50938 2 22 . 2 . 2 6 6 MUB C6 C 13 62.5 . . . . . . . . 6 MUB C6 . 50938 2 23 . 2 . 2 6 6 MUB C7 C 13 177.0 . . . . . . . . 6 MUB C7 . 50938 2 24 . 2 . 2 6 6 MUB C8 C 13 25.9 . . . . . . . . 6 MUB C8 . 50938 2 25 . 2 . 2 6 6 MUB C9 C 13 81.3 . . . . . . . . 6 MUB C9 . 50938 2 26 . 2 . 2 6 6 MUB C10 C 13 179.1 . . . . . . . . 6 MUB C10 . 50938 2 27 . 2 . 2 6 6 MUB C11 C 13 22.1 . . . . . . . . 6 MUB C11 . 50938 2 28 . 2 . 2 7 7 NAG C1 C 13 102.6 . . . . . . . . 7 NAG C1 . 50938 2 29 . 2 . 2 7 7 NAG C2 C 13 59.5 . . . . . . . . 7 NAG C2 . 50938 2 30 . 2 . 2 7 7 NAG C3 C 13 79.6 . . . . . . . . 7 NAG C3 . 50938 2 31 . 2 . 2 7 7 NAG C4 C 13 73.8 . . . . . . . . 7 NAG C4 . 50938 2 32 . 2 . 2 7 7 NAG C5 C 13 77.2 . . . . . . . . 7 NAG C5 . 50938 2 33 . 2 . 2 7 7 NAG C6 C 13 64.5 . . . . . . . . 7 NAG C6 . 50938 2 34 . 2 . 2 7 7 NAG C7 C 13 177.1 . . . . . . . . 7 NAG C7 . 50938 2 35 . 2 . 2 7 7 NAG C8 C 13 26.0 . . . . . . . . 7 NAG C8 . 50938 2 stop_ save_