data_529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Confirmation of the Structure of Nisin by Complete 1H N.m.r. Resonance Assignment in Aqueous and Dimethyl Sulphoxide Solution ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan Weng C. . 2 Lian Lu-Yun . . 3 Bycroft Barrie W. . 4 Roberts G. C.K. . stop_ _BMRB_accession_number 529 _BMRB_flat_file_name bmr529.str _Entry_type revision _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 126 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 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 ; Chan, Weng C., Lian, Lu-Yun, Bycroft, Barrie W., Roberts, G.C.K., "Confirmation of the Structure of Nisin by Complete 1H N.m.r. Resonance Assignment in Aqueous and Dimethyl Sulphoxide Solution," J. Chem. Soc., Perkins Trans. I 1989 (12), 2359-2367 (1989). ; _Citation_title ; Confirmation of the Structure of Nisin by Complete 1H N.m.r. Resonance Assignment in Aqueous and Dimethyl Sulphoxide Solution ; _Citation_status published _Citation_type journal _MEDLINE_UI_code ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan Weng C. . 2 Lian Lu-Yun . . 3 Bycroft Barrie W. . 4 Roberts G. C.K. . stop_ _Journal_abbreviation 'J. Chem. Soc., Perkins Trans. I' _Journal_volume 1989 _Journal_issue 12 _Page_first 2359 _Page_last 2367 _Year 1989 save_ ################################## # Molecular system description # ################################## save_system_nisin _Saveframe_category molecular_system _Mol_system_name nisin _Abbreviation_common ? loop_ _Mol_system_component_name _Mol_label nisin $nisin stop_ _System_physical_state ? _System_oligomer_state ? _System_paramagnetic ? save_ ######################## # Monomeric polymers # ######################## save_nisin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nisin _Abbreviation_common ? ############################## # 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 2010-12-05 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 2279 nisin 100.00 34 100.00 100.00 9.19e-01 BMRB 528 nisin 100.00 34 100.00 100.00 9.19e-01 stop_ save_ ###################### # Polymer residues # ###################### save_dzAbu _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common beta-methyl(Z)dehydroalanine _Abbreviation_common dzAbu loop_ _Mol_label _Residue_seq_code $dzAbu 2 stop_ _Mol_paramagnetic ? save_ save_Lan_DA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'meso-lanthionine D-alanine moiety' _Abbreviation_common Lan_DA loop_ _Mol_label _Residue_seq_code $Lan_DA 3 stop_ _Mol_paramagnetic ? save_ save_Delta_A _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common dehydroalanine _Abbreviation_common Delta_A loop_ _Mol_label _Residue_seq_code $Delta_A 5 $Delta_A 33 stop_ _Mol_paramagnetic ? save_ save_Lan_LA _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'meso-lanthionine L-alanine moiety' _Abbreviation_common Lan_LA loop_ _Mol_label _Residue_seq_code $Lan_LA 7 stop_ _Mol_paramagnetic ? 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 loop_ _Mol_label _Residue_seq_code $MeLanDAb 8 $MeLanDAb 13 $MeLanDAb 23 $MeLanDAb 25 stop_ _Mol_paramagnetic ? 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 loop_ _Mol_label _Residue_seq_code $MeLan_LA 11 $MeLan_LA 19 $MeLan_LA 26 $MeLan_LA 28 stop_ _Mol_paramagnetic ? save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Genus _Species ? ? ? ? ? stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method $nisin 'not available' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling ? ? ? ? stop_ save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.25 . na temperature 303 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Chem_shift_units _Chem_shift_value TMS H ppm 0 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 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' loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 ILE H H 8.11 . 1 2 1 ILE HA H 3.8 . 1 3 1 ILE HB H 1.85 . 1 4 1 ILE HG12 H 1.18 . 2 5 1 ILE HG13 H 1.53 . 2 6 1 ILE HG2 H 1.72 . 1 7 1 ILE HD1 H .88 . 1 8 4 ILE H H 7.9 . 1 9 4 ILE HA H 4.09 . 1 10 4 ILE HB H 2.01 . 1 11 4 ILE HG12 H 1.37 . 2 12 4 ILE HG13 H 1.03 . 2 13 4 ILE HG2 H .88 . 1 14 4 ILE HD1 H .82 . 1 15 6 LEU H H 8.77 . 1 16 6 LEU HA H 4.21 . 1 17 6 LEU HB2 H 1.65 . 1 18 6 LEU HB3 H 1.65 . 1 19 6 LEU HG H 1.58 . 1 20 6 LEU HD1 H .84 . 2 21 6 LEU HD2 H .88 . 2 22 9 PRO HA H 4.31 . 1 23 9 PRO HB2 H 2.25 . 1 24 9 PRO HB3 H 2.25 . 1 25 9 PRO HG2 H 1.8 . 2 26 9 PRO HG3 H 1.95 . 2 27 9 PRO HD2 H 3.29 . 1 28 9 PRO HD3 H 3.29 . 1 29 12 LYS H H 8.16 . 1 30 12 LYS HA H 4.28 . 1 31 12 LYS HB2 H 1.51 . 2 32 12 LYS HB3 H 1.62 . 2 33 12 LYS HG2 H 1.23 . 2 34 12 LYS HG3 H 1.35 . 2 35 12 LYS HD2 H 1.49 . 1 36 12 LYS HD3 H 1.49 . 1 37 12 LYS HE2 H 2.75 . 1 38 12 LYS HE3 H 2.75 . 1 39 12 LYS HZ H 7.7 . 1 40 14 GLY H H 8.19 . 1 41 14 GLY HA2 H 3.9 . 1 42 14 GLY HA3 H 3.9 . 1 43 15 ALA H H 8.51 . 1 44 15 ALA HA H 4.16 . 1 45 15 ALA HB H 1.29 . 1 46 16 LEU H H 8.1 . 1 47 16 LEU HA H 4.09 . 1 48 16 LEU HB2 H 1.6 . 1 49 16 LEU HB3 H 1.6 . 1 50 16 LEU HG H 1.5 . 1 51 16 LEU HD1 H .84 . 1 52 16 LEU HD2 H .84 . 1 53 17 MET H H 7.4 . 1 54 17 MET HA H 4.36 . 1 55 17 MET HB2 H 2 . 2 56 17 MET HB3 H 2.04 . 2 57 17 MET HG2 H 2.35 . 2 58 17 MET HG3 H 2.54 . 2 59 17 MET HE H 2.04 . 1 60 18 GLY H H 7.87 . 1 61 18 GLY HA2 H 3.59 . 2 62 18 GLY HA3 H 3.88 . 2 63 20 ASN H H 8.23 . 1 64 20 ASN HA H 4.48 . 1 65 20 ASN HB2 H 2.48 . 2 66 20 ASN HB3 H 2.62 . 2 67 21 MET H H 8 . 1 68 21 MET HA H 4.35 . 1 69 21 MET HB2 H 1.77 . 2 70 21 MET HB3 H 1.96 . 2 71 21 MET HG2 H 2.39 . 2 72 21 MET HG3 H 2.47 . 2 73 21 MET HE H 2.03 . 1 74 22 LYS H H 8.1 . 1 75 22 LYS HA H 4.17 . 1 76 22 LYS HB2 H 1.7 . 1 77 22 LYS HB3 H 1.7 . 1 78 22 LYS HG2 H 1.25 . 2 79 22 LYS HG3 H 1.38 . 2 80 22 LYS HD2 H 1.58 . 1 81 22 LYS HD3 H 1.58 . 1 82 22 LYS HE2 H 2.73 . 1 83 22 LYS HE3 H 2.73 . 1 84 22 LYS HZ H 7.7 . 1 85 24 ALA H H 8 . 1 86 24 ALA HA H 4.58 . 1 87 24 ALA HB H 1.3 . 1 88 27 HIS H H 8.17 . 1 89 27 HIS HA H 4.54 . 1 90 27 HIS HB2 H 2.97 . 2 91 27 HIS HB3 H 3.22 . 2 92 27 HIS HD2 H 7.33 . 1 93 27 HIS HE1 H 8.97 . 1 94 29 SER H H 8.17 . 1 95 29 SER HA H 4.35 . 1 96 29 SER HB2 H 3.58 . 2 97 29 SER HB3 H 3.54 . 2 98 30 ILE H H 7.77 . 1 99 30 ILE HA H 4.2 . 1 100 30 ILE HB H 1.7 . 1 101 30 ILE HG12 H 1.35 . 2 102 30 ILE HG13 H 1.03 . 2 103 30 ILE HG2 H .86 . 1 104 30 ILE HD1 H .79 . 1 105 31 HIS H H 8.3 . 1 106 31 HIS HA H 4.72 . 1 107 31 HIS HB2 H 3.1 . 2 108 31 HIS HB3 H 2.9 . 2 109 31 HIS HD2 H 7.3 . 1 110 31 HIS HE1 H 8.94 . 1 111 32 VAL H H 7.9 . 1 112 32 VAL HA H 4.34 . 1 113 32 VAL HB H 2 . 1 114 32 VAL HG1 H .89 . 2 115 32 VAL HG2 H .84 . 2 116 34 LYS H H 8.48 . 1 117 34 LYS HA H 4.22 . 1 118 34 LYS HB2 H 1.75 . 2 119 34 LYS HB3 H 1.67 . 2 120 34 LYS HG2 H 1.36 . 1 121 34 LYS HG3 H 1.36 . 1 122 34 LYS HD2 H 1.51 . 1 123 34 LYS HD3 H 1.51 . 1 124 34 LYS HE2 H 2.76 . 1 125 34 LYS HE3 H 2.76 . 1 126 34 LYS HZ H 7.7 . 1 stop_ save_