data_27572 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High-resolution NMR studies of antibiotics in cellular membranes ; _BMRB_accession_number 27572 _BMRB_flat_file_name bmr27572.str _Entry_type original _Submission_date 2018-08-06 _Accession_date 2018-08-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 15N and 13C chemical shifts of Nisin bound to Lipid II in lipid membranes.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Medeiros-Silva Joao . . 2 Jekhmane Shehrazade . . 3 'Lucini Paioni' Alessandra . . 4 Gawarecka Katarzyna . . 5 Baldus Marc . . 6 Swiezewska Ewa . . 7 Breukink Eefjan . . 8 Weingarth Markus . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 61 "13C chemical shifts" 130 "15N chemical shifts" 33 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-01-04 update BMRB 'update entry citation' 2018-08-09 original author 'original release' stop_ _Original_release_date 2018-08-06 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; High-resolution NMR studies of antibiotics in cellular membranes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30262913 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Medeiros-Silva Joao . . 2 Jekhmane Shehrazade . . 3 'Lucini Paioni' Alessandra . . 4 Gawarecka Katarzyna . . 5 Baldus Marc . . 6 Swiezewska Ewa . . 7 Breukink Eefjan . . 8 Weingarth Markus . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_volume 9 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3963 _Page_last 3963 _Year 2018 _Details . loop_ _Keyword Nisin 'Solid-State NMR' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Nisin LipidII Pore' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nisin $Nisin_Z 'Lipid II' $Lipid_II stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 Nisin stop_ loop_ _Biological_function 'The molecular complex forms pores in bacterial membranes, disrupting the membranes.' stop_ _Database_query_date . _Details ; Nisin:Lipid II pores in lipid membranes. A stoichiometry of 8:4 Nis:LII units is assumed. ; save_ ######################## # Monomeric polymers # ######################## save_Nisin_Z _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nisin_Z _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Bacteriocin, antibiotic' stop_ _Details 'Thioether bonds (-S-) instead of dissulfide bonds (-S=S-) are present.' ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; IXXIXLCXPGCKXGALMGCN MKXAXCNCSIHVXK ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 DBU 3 DAL 4 ILE 5 DHA 6 LEU 7 CYS 8 ABU 9 PRO 10 GLY 11 CYS 12 LYS 13 ABU 14 GLY 15 ALA 16 LEU 17 MET 18 GLY 19 CYS 20 ASN 21 MET 22 LYS 23 ABU 24 ALA 25 ABU 26 CYS 27 ASN 28 CYS 29 SER 30 ILE 31 HIS 32 VAL 33 DHA 34 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value UniProt P29559 NisZ . . . . . Bactibase BAC049 NisZ . . . . . PDB 1WCO . . . . . . stop_ save_ save_Lipid_II _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Lipid_II _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Bacteriocin, antibiotic' stop_ _Details . _Residue_count 7 _Mol_residue_sequence ; XXAXKXX ; loop_ _Residue_seq_code _Residue_label 1 NAG 2 MUB 3 ALA 4 FGA 5 LYS 6 DAL 7 DAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WCO . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_DBU _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '(2Z)-2-AMINOBUT-2-ENOIC ACID' _BMRB_code DBU _PDB_code DBU _Standard_residue_derivative . _Molecular_mass 101.104 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB HB H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB CG ? ? SING CB HB ? ? SING CG HG1 ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DAL _Saveframe_category polymer_residue _Mol_type 'D-PEPTIDE LINKING' _Name_common D-ALANINE _BMRB_code DAL _PDB_code DAL _Standard_residue_derivative . _Molecular_mass 89.093 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_DHA _Saveframe_category polymer_residue _Mol_type 'PEPTIDE LINKING' _Name_common '2-AMINO-ACRYLIC ACID' _BMRB_code DHA _PDB_code DHA _Standard_residue_derivative . _Molecular_mass 87.077 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? DOUB CA CB ? ? SING CA C ? ? SING CB HB1 ? ? SING CB HB2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ save_chem_comp_ABU _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'GAMMA-AMINO-BUTANOIC ACID' _BMRB_code ABU _PDB_code ABU _Standard_residue_derivative . _Molecular_mass 103.120 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? H H H . 0 . ? HN2 HN2 H . 0 . ? HA1 HA1 H . 0 . ? HA2 HA2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HE2 HE2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N HN2 ? ? SING CA CB ? ? SING CA HA1 ? ? SING CA HA2 ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? stop_ save_ save_chem_comp_NAG _Saveframe_category polymer_residue _Mol_type D-SACCHARIDE _Name_common N-ACETYL-D-GLUCOSAMINE _BMRB_code NAG _PDB_code NAG _Standard_residue_derivative . _Molecular_mass 221.208 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? N2 N2 N . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? H4 H4 H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? HN2 HN2 H . 0 . ? HO1 HO1 H . 0 . ? HO3 HO3 H . 0 . ? HO4 HO4 H . 0 . ? HO6 HO6 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C1 O1 ? ? SING C1 O5 ? ? SING C1 H1 ? ? SING C2 C3 ? ? SING C2 N2 ? ? SING C2 H2 ? ? SING C3 C4 ? ? SING C3 O3 ? ? SING C3 H3 ? ? SING C4 C5 ? ? SING C4 O4 ? ? SING C4 H4 ? ? SING C5 C6 ? ? SING C5 O5 ? ? SING C5 H5 ? ? SING C6 O6 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING C7 C8 ? ? SING C7 N2 ? ? DOUB C7 O7 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING N2 HN2 ? ? SING O1 HO1 ? ? SING O3 HO3 ? ? SING O4 HO4 ? ? SING O6 HO6 ? ? stop_ save_ save_chem_comp_MUB _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'N-ACETYLMURAMIC ACID' _BMRB_code MUB _PDB_code MUB _Standard_residue_derivative . _Molecular_mass 293.270 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1 C1 C . 0 . ? C2 C2 C . 0 . ? C3 C3 C . 0 . ? C4 C4 C . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C8 C8 C . 0 . ? C9 C9 C . 0 . ? C10 C10 C . 0 . ? C11 C11 C . 0 . ? O1 O1 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? O5 O5 O . 0 . ? O6 O6 O . 0 . ? O7 O7 O . 0 . ? O11 O11 O . 0 . ? O10 O10 O . 0 . ? N2 N2 N . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? HN2 HN2 H . 0 . ? H81 H81 H . 0 . ? H82 H82 H . 0 . ? H83 H83 H . 0 . ? H3 H3 H . 0 . ? H9 H9 H . 0 . ? H111 H111 H . 0 . ? H112 H112 H . 0 . ? H113 H113 H . 0 . ? H4A H4A H . 0 . ? H5 H5 H . 0 . ? H61 H61 H . 0 . ? H62 H62 H . 0 . ? HO6 HO6 H . 0 . ? H4 H4 H . 0 . ? H1' H1' H . 0 . ? HO1 HO1 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING C1 C2 ? ? SING C2 C3 ? ? SING C3 C4 ? ? SING C4 C5 ? ? SING C5 C6 ? ? SING C7 C8 ? ? SING C9 C10 ? ? SING C9 C11 ? ? SING C1 O1 ? ? SING C3 O3 ? ? SING C9 O3 ? ? SING C4 O4 ? ? SING C1 O5 ? ? SING C5 O5 ? ? SING C6 O6 ? ? DOUB C7 O7 ? ? SING C10 O11 ? ? DOUB C10 O10 ? ? SING C2 N2 ? ? SING C7 N2 ? ? SING C1 H1 ? ? SING C2 H2 ? ? SING N2 HN2 ? ? SING C8 H81 ? ? SING C8 H82 ? ? SING C8 H83 ? ? SING C3 H3 ? ? SING C9 H9 ? ? SING C11 H111 ? ? SING C11 H112 ? ? SING C11 H113 ? ? SING C4 H4A ? ? SING C5 H5 ? ? SING C6 H61 ? ? SING C6 H62 ? ? SING O6 HO6 ? ? SING O4 H4 ? ? SING O11 H1' ? ? SING O1 HO1 ? ? stop_ save_ save_chem_comp_FGA _Saveframe_category polymer_residue _Mol_type 'D-GAMMA-PEPTIDE, C-DELTA LINKING' _Name_common 'GAMMA-D-GLUTAMIC ACID' _BMRB_code FGA _PDB_code FGA _Standard_residue_derivative . _Molecular_mass 147.129 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OXT OXT O . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HG2 HG2 H . 0 . ? HG3 HG3 H . 0 . ? HE2 HE2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N CA ? ? SING N H ? ? SING N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C OXT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HE2 ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Gene_mnemonic $Nisin_Z 'Lactococcus lactis' 1358 Bacteria . Lactococcus lactis 'NIZO 22186' nisZ $Lipid_II 'Micrococcus Flavus' 384602 Bacteria . Micrococcus Flavus 'DSM 1790' . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $Nisin_Z 'purified from the natural source' . Lactococcus lactis 'NIZO 22186' n.a. 'Extracted from bacterial growth medium' $Lipid_II 'enzymatic semisynthesis' . Micrococcus flavus 'DSM 1790' . 'Synthesised in isolated M. flavus cellular membranes' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type liposome _Details 'DOPC liposomes' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nisin_Z 150 nmol '[U-98% 13C; U-98% 15N]' $Lipid_II 75 nmol 'natural abundance' DOPC 1875 nmol 'natural abundance' TRIS 15 mM 'natural abundance' 'sodium chloride' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 4.0.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection 'data analysis' processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 1.4 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_950_MHz _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 950 _Details 'Equipped for solid-state applications' save_ ############################# # NMR applied experiments # ############################# save_2D_NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NH' _Sample_label $sample_1 save_ save_2D_CH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CH' _Sample_label $sample_1 save_ save_2D_CC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D CC' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HN(CO)CA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details ; Samples measured with a 1.3mm rotor at 60 kHz MAS and 3.2mm rotor at 17 kHz MAS. Cooling was employed to achieve desired temperature. ; loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 65 . mM pH 7.0 . pH temperature 290 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio Adamantane C 13 'methylene carbons' ppm 31.48 external direct . . . 1 water H 1 protons ppm 4.8 internal direct . . . 1 Histidine N 15 nitrogen ppm 175.17 external direct . . . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D NH' '2D CH' '2D CC' '3D HN(CO)CA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nisin _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 ILE H H 8.05 0.03 1 2 1 1 ILE HA H 4.59 0.03 1 3 1 1 ILE C C 170.6 0.3 1 4 1 1 ILE CA C 61.12 0.3 1 5 1 1 ILE CB C 35.68 0.3 1 6 1 1 ILE CG1 C 26.56 0.3 1 7 1 1 ILE CG2 C 16.8 0.3 1 8 1 1 ILE CD1 C 13.83 0.3 1 9 1 1 ILE N N 39.8 0.5 1 10 2 2 DBU H H 12.85 0.03 1 11 2 2 DBU C C 166.9 0.3 1 12 2 2 DBU CA C 131.1 0.3 1 13 2 2 DBU CB C 134.5 0.3 1 14 2 2 DBU CG C 16.03 0.3 1 15 2 2 DBU N N 136.6 0.5 1 16 3 3 DAL H H 7.65 0.03 1 17 3 3 DAL HA H 5.8 0.03 1 18 3 3 DAL C C 174.2 0.3 1 19 3 3 DAL CA C 56.13 0.3 1 20 3 3 DAL CB C 37.2 0.3 1 21 3 3 DAL N N 113.5 0.5 1 22 4 4 ILE H H 8.83 0.03 1 23 4 4 ILE HA H 4.16 0.03 1 24 4 4 ILE C C 174.3 0.3 1 25 4 4 ILE CA C 63.3 0.3 1 26 4 4 ILE CB C 38.34 0.3 1 27 4 4 ILE CG1 C 27.65 0.3 1 28 4 4 ILE CG2 C 18.16 0.3 1 29 4 4 ILE CD1 C 12.67 0.3 1 30 4 4 ILE N N 119.1 0.5 1 31 5 5 DHA H H 8.28 0.03 1 32 5 5 DHA C C 167.3 0.3 1 33 5 5 DHA CA C 134.6 0.3 1 34 5 5 DHA CB C 107.8 0.3 1 35 5 5 DHA N N 120.73 0.5 1 36 6 6 LEU H H 10.85 0.03 1 37 6 6 LEU HA H 4.15 0.15 1 38 6 6 LEU C C 175.8 0.3 1 39 6 6 LEU CA C 55.01 0.3 1 40 6 6 LEU CB C 38.68 0.3 1 41 6 6 LEU CG C 27.2 0.3 1 42 6 6 LEU CD1 C 26.37 0.3 2 43 6 6 LEU CD2 C 24.11 0.3 2 44 6 6 LEU N N 116.7 0.5 1 45 7 7 CYS H H 7.95 0.03 1 46 7 7 CYS HA H 5.43 0.03 1 47 7 7 CYS C C 172.9 0.3 1 48 7 7 CYS CA C 53.9 0.3 1 49 7 7 CYS CB C 38.63 0.3 1 50 7 7 CYS N N 116.5 0.5 1 51 8 8 ABU H H 9.55 0.03 1 52 8 8 ABU HA H 5.05 0.03 1 53 8 8 ABU C C 175.6 0.3 1 54 8 8 ABU CA C 59 0.3 1 55 8 8 ABU CB C 49.1 0.3 1 56 8 8 ABU CG C 24 0.3 1 57 8 8 ABU N N 104.5 0.5 1 58 9 9 PRO HA H 4.61 0.03 1 59 9 9 PRO C C 177.3 0.3 1 60 9 9 PRO CA C 66.61 0.3 1 61 9 9 PRO CB C 31.66 0.3 1 62 9 9 PRO CG C 27.58 0.3 1 63 9 9 PRO CD C 50.75 0.3 1 64 9 9 PRO N N 138.3 0.5 1 65 10 10 GLY H H 9.49 0.03 1 66 10 10 GLY HA2 H 4.25 0.25 2 67 10 10 GLY HA3 H 4.25 0.25 2 68 10 10 GLY C C 171.6 0.3 1 69 10 10 GLY CA C 44.7 0.3 1 70 10 10 GLY N N 104.6 0.5 1 71 11 11 CYS H H 7.05 0.03 1 72 11 11 CYS HA H 4.15 0.03 1 73 11 11 CYS C C 177.5 0.3 1 74 11 11 CYS CA C 55.1 0.3 1 75 11 11 CYS CB C 38.8 0.3 1 76 11 11 CYS N N 113.8 0.5 1 77 12 12 LYS H H 9.05 0.03 1 78 12 12 LYS HA H 4.5 0.1 1 79 12 12 LYS C C 177.7 0.3 1 80 12 12 LYS CA C 58.73 0.3 1 81 12 12 LYS CB C 31.14 0.3 1 82 12 12 LYS CG C 26.02 0.3 1 83 12 12 LYS CD C 29.56 0.3 1 84 12 12 LYS CE C 41.59 0.3 1 85 12 12 LYS N N 123.8 0.5 1 86 13 13 ABU H H 8.32 0.03 1 87 13 13 ABU HA H 4.72 0.03 1 88 13 13 ABU C C 174.3 0.3 1 89 13 13 ABU CA C 61.87 0.3 1 90 13 13 ABU CB C 43.93 0.3 1 91 13 13 ABU CG C 22.96 0.3 1 92 13 13 ABU N N 115.9 0.5 1 93 14 14 GLY H H 7.64 0.03 1 94 14 14 GLY HA2 H 4.25 0.25 2 95 14 14 GLY HA3 H 4.25 0.25 2 96 14 14 GLY C C 176.15 0.3 1 97 14 14 GLY CA C 45.15 0.3 1 98 14 14 GLY N N 105.4 0.5 1 99 15 15 ALA H H 7.97 0.03 1 100 15 15 ALA HA H 4.15 0.03 1 101 15 15 ALA C C 180 0.3 1 102 15 15 ALA CA C 55.01 0.3 1 103 15 15 ALA CB C 19.66 0.3 1 104 15 15 ALA N N 117.3 0.5 1 105 16 16 LEU H H 8.49 0.03 1 106 16 16 LEU HA H 4.2 0.03 1 107 16 16 LEU C C 176.1 0.3 1 108 16 16 LEU CA C 57.8 0.3 1 109 16 16 LEU CB C 40.76 0.3 1 110 16 16 LEU CG C 27.52 0.3 1 111 16 16 LEU CD1 C 25.85 0.3 2 112 16 16 LEU CD2 C 23.51 0.3 2 113 16 16 LEU N N 114.6 0.5 1 114 17 17 MET H H 8.25 0.03 1 115 17 17 MET HA H 4.2 0.03 1 116 17 17 MET C C 176.5 0.3 1 117 17 17 MET CA C 57.8 0.3 1 118 17 17 MET CB C 36.34 0.3 1 119 17 17 MET CG C 31.43 0.3 1 120 17 17 MET CE C 18.2 0.3 1 121 17 17 MET N N 115.3 0.5 1 122 18 18 GLY H H 8.14 0.03 1 123 18 18 GLY HA2 H 4.12 0.03 2 124 18 18 GLY HA3 H 4.12 0.03 2 125 18 18 GLY C C 174.26 0.3 1 126 18 18 GLY CA C 44.8 0.3 1 127 18 18 GLY N N 101.2 0.5 1 128 19 19 CYS H H 7.05 0.03 1 129 19 19 CYS HA H 5.35 0.15 1 130 19 19 CYS C C 173.7 0.3 1 131 19 19 CYS CA C 54.06 0.3 1 132 19 19 CYS CB C 36.5 0.3 1 133 19 19 CYS N N 117.9 0.5 1 134 20 20 ASN H H 9.3 0.03 1 135 20 20 ASN HA H 4.75 0.25 1 136 20 20 ASN C C 173.6 0.3 1 137 20 20 ASN CA C 56.59 0.3 1 138 20 20 ASN CB C 34.63 0.3 1 139 20 20 ASN CG C 177 0.3 1 140 20 20 ASN N N 120.8 0.5 1 141 21 21 MET H H 8.36 0.03 1 142 21 21 MET HA H 5.2 0.03 1 143 21 21 MET C C 176.9 0.3 1 144 21 21 MET CA C 52 0.3 1 145 21 21 MET CB C 30 0.3 1 146 21 21 MET CG C 32.3 0.3 1 147 21 21 MET CE C 17.25 0.3 1 148 21 21 MET N N 111.85 0.5 1 149 22 22 LYS H H 7.33 0.03 1 150 22 22 LYS HA H 4.5 0.1 1 151 22 22 LYS C C 176.6 0.3 1 152 22 22 LYS CA C 58.73 0.3 1 153 22 22 LYS CB C 32.73 0.3 1 154 22 22 LYS CG C 24.53 0.3 1 155 22 22 LYS CD C 30.08 0.3 1 156 22 22 LYS CE C 42.01 0.3 1 157 22 22 LYS N N 124.8 0.5 1 158 23 23 ABU H H 9.4 0.03 1 159 23 23 ABU HA H 5.11 0.03 1 160 23 23 ABU C C 176.8 0.3 1 161 23 23 ABU CA C 60.8 0.3 1 162 23 23 ABU CB C 50.5 0.3 1 163 23 23 ABU CG C 23.35 0.3 1 164 23 23 ABU N N 121 0.5 1 165 24 24 ALA H H 8.41 0.03 1 166 24 24 ALA HA H 3.9 0.03 1 167 24 24 ALA C C 179 0.3 1 168 24 24 ALA CA C 53.5 0.3 1 169 24 24 ALA CB C 17.97 0.3 1 170 24 24 ALA N N 126.1 0.5 1 171 25 25 ABU H H 9.05 0.03 1 172 25 25 ABU HA H 4.76 0.03 1 173 25 25 ABU C C 176.7 0.3 1 174 25 25 ABU CA C 63.5 0.3 1 175 25 25 ABU CB C 46.85 0.3 1 176 25 25 ABU CG C 23.35 0.3 1 177 25 25 ABU N N 114.7 0.5 1 178 26 26 CYS H H 9 0.03 1 179 26 26 CYS HA H 5.32 0.03 1 180 26 26 CYS C C 173.9 0.3 1 181 26 26 CYS CA C 59.7 0.3 1 182 26 26 CYS CB C 41.5 0.3 1 183 26 26 CYS N N 123.6 0.5 1 184 27 27 ASN H H 8 0.03 1 185 27 27 ASN HA H 5.25 0.03 1 186 27 27 ASN C C 175.1 0.3 1 187 27 27 ASN CA C 50.73 0.3 1 188 27 27 ASN CB C 38.5 0.3 1 189 27 27 ASN CG C 178.4 0.3 1 190 27 27 ASN N N 115.6 0.5 1 191 27 27 ASN ND2 N 113.3 0.5 1 192 28 28 CYS H H 6.55 0.03 1 193 28 28 CYS HA H 4.75 0.25 1 194 28 28 CYS C C 173 0.3 1 195 28 28 CYS CA C 55.95 0.3 1 196 28 28 CYS CB C 42.42 0.3 1 197 28 28 CYS N N 118.2 0.5 1 198 29 29 SER H H 8.78 0.03 1 199 29 29 SER HA H 4.75 0.25 1 200 29 29 SER C C 172.8 0.3 1 201 29 29 SER CA C 56.1 0.3 1 202 29 29 SER CB C 64.95 0.3 1 203 29 29 SER N N 114.4 0.5 1 204 30 30 ILE H H 9.3 0.03 1 205 30 30 ILE C C 174.2 0.3 1 206 30 30 ILE CA C 59.4 0.3 1 207 30 30 ILE CB C 38.2 0.3 1 208 30 30 ILE CG1 C 27.78 0.3 1 209 30 30 ILE CG2 C 17.68 0.3 1 210 30 30 ILE CD1 C 17.68 0.3 1 211 30 30 ILE N N 124.5 0.5 1 212 31 31 HIS H H 9.1 0.03 1 213 31 31 HIS C C 174.4 0.3 1 214 31 31 HIS CA C 54.72 0.3 1 215 31 31 HIS CB C 30.79 0.3 1 216 31 31 HIS CG C 129.9 0.3 1 217 31 31 HIS CD2 C 115.9 0.3 1 218 31 31 HIS CE1 C 137.5 0.3 1 219 31 31 HIS N N 126.4 0.5 1 220 32 32 VAL H H 8.37 0.03 1 221 32 32 VAL CA C 60.89 0.7 1 222 32 32 VAL CB C 33.3 0.3 1 223 32 32 VAL CG1 C 20.3 0.3 2 224 32 32 VAL N N 111.8 0.5 1 stop_ save_