data_2279 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR studies of lantibiotics Assignment of the 1H-NMR spectrum of nisin and identification of interresidual contacts ; _BMRB_accession_number 2279 _BMRB_flat_file_name bmr2279.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slijper M. . . 2 Hilbers C. W. . 3 Konings R. N.H. . 4 'van de Ven' F. J.M. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 162 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-16 revision BMRB 'Complete natural source information' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Slijper, M., Hilbers, C. W., Konings, R.N.H., van de Ven, F. J. M., "NMR studies of lantibiotics Assignment of the 1H-NMR spectrum of nisin and identification of interresidual contacts," FEBS Lett. 252 (1,2), 22-28 (1989). ; _Citation_title ; NMR studies of lantibiotics Assignment of the 1H-NMR spectrum of nisin and identification of interresidual contacts ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Slijper M. . . 2 Hilbers C. W. . 3 Konings R. N.H. . 4 'van de Ven' F. J.M. . stop_ _Journal_abbreviation 'FEBS Lett.' _Journal_volume 252 _Journal_issue 1,2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 22 _Page_last 28 _Year 1989 _Details . save_ ################################## # Molecular system description # ################################## save_system_nisin _Saveframe_category molecular_system _Mol_system_name nisin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nisin $nisin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nisin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nisin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 34 _Mol_residue_sequence ; IXXIXLXXPGXKXGALMGXN MKXAXXHXSIHVXK ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 dzAbu 3 Lan_DA 4 ILE 5 Delta_A 6 LEU 7 Lan_LA 8 MeLanDAb 9 PRO 10 GLY 11 MeLan_LA 12 LYS 13 MeLanDAb 14 GLY 15 ALA 16 LEU 17 MET 18 GLY 19 MeLan_LA 20 ASN 21 MET 22 LYS 23 MeLanDAb 24 ALA 25 MeLanDAb 26 MeLan_LA 27 HIS 28 MeLan_LA 29 SER 30 ILE 31 HIS 32 VAL 33 Delta_A 34 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-08-27 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 BMRB 528 nisin 100.00 34 100.00 100.00 3.94e-02 BMRB 529 nisin 100.00 34 100.00 100.00 3.94e-02 stop_ save_ ###################### # Polymer residues # ###################### save_dzAbu _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common beta-methyl(Z)dehydroalanine _Abbreviation_common dzAbu _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $nisin 2 stop_ _Molecular_mass . _Mol_paramagnetic . _Details 'unknown chem comp' save_ save_Lan_DA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'meso-lanthionine D-alanine moiety' _Abbreviation_common Lan_DA _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $nisin 3 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_Delta_A _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common dehydroalanine _Abbreviation_common Delta_A _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $nisin 5 $nisin 33 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_Lan_LA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'meso-lanthionine L-alanine moiety' _Abbreviation_common Lan_LA _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $nisin 7 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_MeLanDAb _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '(2S, 3S, 6R)-3-methyllanthionine D-2-aminobutyric acid moiety' _Abbreviation_common MeLanDAb _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $nisin 8 $nisin 13 $nisin 23 $nisin 25 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ save_MeLan_LA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common '(2S, 3S, 6R)-3-methyllanthionine L-alanine moiety' _Abbreviation_common MeLan_LA _BMRB_code . _PDB_code . _Standard_residue_derivative . loop_ _Mol_label _Residue_seq_code $nisin 11 $nisin 19 $nisin 26 $nisin 28 stop_ _Molecular_mass . _Mol_paramagnetic . _Details . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $nisin . 1358 Bacteria . Lactococcus lactis 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 $nisin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength . _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.5 . na temperature 280 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label DSS H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _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 ILE HA H 4.15 . 1 2 . 1 ILE HB H 2.14 . 1 3 . 1 ILE HG12 H 1.57 . 2 4 . 1 ILE HG13 H 1.31 . 2 5 . 1 ILE HG2 H 1.12 . 1 6 . 1 ILE HD1 H .99 . 1 7 . 2 dzAbu H H 10.08 . 1 8 . 2 dzAbu HB H 6.63 . 1 9 . 2 dzAbu HG H 1.85 . 1 10 . 3 Lan_DA H H 8.42 . 1 11 . 3 Lan_DA HA H 4.61 . 1 12 . 4 ILE H H 7.91 . 1 13 . 4 ILE HA H 4.38 . 1 14 . 4 ILE HB H 2.11 . 1 15 . 4 ILE HG12 H 1.4 . 2 16 . 4 ILE HG13 H 1.19 . 2 17 . 4 ILE HG2 H .95 . 1 18 . 4 ILE HD1 H .86 . 1 19 . 5 Delta_A H H 10.11 . 1 20 . 6 LEU H H 9.14 . 1 21 . 6 LEU HA H 4.45 . 1 22 . 6 LEU HB2 H 1.76 . 1 23 . 6 LEU HB3 H 1.76 . 1 24 . 6 LEU HG H 1.69 . 1 25 . 6 LEU HD1 H .94 . 1 26 . 6 LEU HD2 H .94 . 1 27 . 7 Lan_LA H H 8.33 . 1 28 . 7 Lan_LA HA H 4.52 . 1 29 . 8 MeLanDAb HG H 1.32 . 1 30 . 8 MeLanDAb HB H 3.62 . 1 31 . 8 MeLanDAb HA H 5.16 . 1 32 . 8 MeLanDAb H H 9.04 . 1 33 . 9 PRO HA H 4.46 . 1 34 . 9 PRO HB2 H 2.5 . 2 35 . 9 PRO HB3 H 1.82 . 2 36 . 9 PRO HG2 H 2.2 . 2 37 . 9 PRO HG3 H 1.97 . 2 38 . 9 PRO HD2 H 3.46 . 1 39 . 9 PRO HD3 H 3.46 . 1 40 . 10 GLY H H 8.74 . 1 41 . 10 GLY HA2 H 3.53 . 2 42 . 10 GLY HA3 H 4.48 . 2 43 . 11 MeLan_LA HA H 4.04 . 1 44 . 11 MeLan_LA H H 7.92 . 1 45 . 12 LYS H H 8.8 . 1 46 . 12 LYS HA H 4.32 . 1 47 . 12 LYS HB2 H 1.82 . 2 48 . 12 LYS HB3 H 1.73 . 2 49 . 12 LYS HG2 H 1.39 . 1 50 . 12 LYS HG3 H 1.39 . 1 51 . 12 LYS HD2 H 1.54 . 1 52 . 12 LYS HD3 H 1.54 . 1 53 . 12 LYS HE2 H 3.02 . 1 54 . 12 LYS HE3 H 3.02 . 1 55 . 12 LYS HZ H 7.65 . 1 56 . 13 MeLanDAb HG H 1.36 . 1 57 . 13 MeLanDAb HB H 3.67 . 1 58 . 13 MeLanDAb HA H 4.62 . 1 59 . 13 MeLanDAb H H 8.63 . 1 60 . 14 GLY H H 8.35 . 1 61 . 14 GLY HA2 H 4.08 . 2 62 . 14 GLY HA3 H 4.18 . 2 63 . 15 ALA H H 8.77 . 1 64 . 15 ALA HA H 4.24 . 1 65 . 15 ALA HB H 1.49 . 1 66 . 16 LEU H H 8.66 . 1 67 . 16 LEU HA H 4.36 . 1 68 . 16 LEU HB2 H 1.78 . 1 69 . 16 LEU HB3 H 1.78 . 1 70 . 16 LEU HG H 1.67 . 1 71 . 16 LEU HD1 H .91 . 1 72 . 16 LEU HD2 H .91 . 1 73 . 17 MET H H 7.85 . 1 74 . 17 MET HA H 4.71 . 1 75 . 17 MET HB2 H 2.34 . 2 76 . 17 MET HB3 H 2.13 . 2 77 . 17 MET HG2 H 2.64 . 2 78 . 17 MET HG3 H 2.43 . 2 79 . 18 GLY H H 8.2 . 1 80 . 18 GLY HA2 H 3.85 . 2 81 . 18 GLY HA3 H 4.11 . 2 82 . 19 MeLan_LA HA H 4.51 . 1 83 . 19 MeLan_LA H H 7.74 . 1 84 . 20 ASN H H 8.7 . 1 85 . 20 ASN HA H 4.66 . 1 86 . 20 ASN HB2 H 2.86 . 2 87 . 20 ASN HB3 H 2.82 . 2 88 . 20 ASN HD21 H 7.72 . 2 89 . 20 ASN HD22 H 7.05 . 2 90 . 21 MET H H 8.45 . 1 91 . 21 MET HA H 4.52 . 1 92 . 21 MET HB2 H 2.16 . 2 93 . 21 MET HB3 H 2.01 . 2 94 . 21 MET HG2 H 2.63 . 2 95 . 21 MET HG3 H 2.53 . 2 96 . 22 LYS H H 8.58 . 1 97 . 22 LYS HA H 4.31 . 1 98 . 22 LYS HB2 H 1.87 . 2 99 . 22 LYS HB3 H 1.74 . 2 100 . 22 LYS HG2 H 1.45 . 1 101 . 22 LYS HG3 H 1.45 . 1 102 . 22 LYS HD2 H 1.53 . 1 103 . 22 LYS HD3 H 1.53 . 1 104 . 22 LYS HE2 H 3.02 . 1 105 . 22 LYS HE3 H 3.02 . 1 106 . 22 LYS HZ H 7.64 . 1 107 . 23 MeLanDAb HG H 1.37 . 1 108 . 23 MeLanDAb HB H 3.58 . 1 109 . 23 MeLanDAb HA H 5.13 . 1 110 . 23 MeLanDAb H H 9.01 . 1 111 . 24 ALA H H 8.34 . 1 112 . 24 ALA HA H 4.65 . 1 113 . 24 ALA HB H 1.46 . 1 114 . 25 MeLanDAb HG H 1.47 . 1 115 . 25 MeLanDAb HB H 3.55 . 1 116 . 25 MeLanDAb HA H 4.77 . 1 117 . 25 MeLanDAb H H 9.32 . 1 118 . 26 MeLan_LA HA H 3.86 . 1 119 . 26 MeLan_LA H H 7.9 . 1 120 . 27 HIS H H 8.86 . 1 121 . 27 HIS HB2 H 3.38 . 2 122 . 27 HIS HB3 H 3.08 . 2 123 . 27 HIS HD2 H 8.65 . 1 124 . 27 HIS HE1 H 7.35 . 1 125 . 28 MeLan_LA HA H 4.44 . 1 126 . 28 MeLan_LA H H 8.04 . 1 127 . 29 SER H H 8.6 . 1 128 . 29 SER HA H 4.48 . 1 129 . 29 SER HB2 H 3.86 . 1 130 . 29 SER HB3 H 3.86 . 1 131 . 30 ILE H H 8.33 . 1 132 . 30 ILE HA H 4.19 . 1 133 . 30 ILE HB H 1.86 . 1 134 . 30 ILE HG12 H 1.4 . 2 135 . 30 ILE HG13 H 1.18 . 2 136 . 30 ILE HG2 H .87 . 1 137 . 30 ILE HD1 H .86 . 1 138 . 31 HIS H H 8.82 . 1 139 . 31 HIS HA H 4.78 . 1 140 . 31 HIS HB2 H 3.23 . 2 141 . 31 HIS HB3 H 3.18 . 2 142 . 31 HIS HD2 H 8.62 . 1 143 . 31 HIS HE1 H 7.3 . 1 144 . 32 VAL H H 8.5 . 1 145 . 32 VAL HA H 4.18 . 1 146 . 32 VAL HB H 2.09 . 1 147 . 32 VAL HG1 H .97 . 1 148 . 32 VAL HG2 H .97 . 1 149 . 33 Delta_A H H 9.84 . 1 150 . 33 Delta_A HBC H 5.73 . 1 151 . 33 Delta_A HBT H 5.73 . 1 152 . 34 LYS H H 8.34 . 1 153 . 34 LYS HA H 4.32 . 1 154 . 34 LYS HB2 H 1.85 . 2 155 . 34 LYS HB3 H 1.74 . 2 156 . 34 LYS HG2 H 1.37 . 1 157 . 34 LYS HG3 H 1.37 . 1 158 . 34 LYS HD2 H 1.48 . 1 159 . 34 LYS HD3 H 1.48 . 1 160 . 34 LYS HE2 H 3.02 . 1 161 . 34 LYS HE3 H 3.02 . 1 162 . 34 LYS HZ H 7.65 . 1 stop_ save_