data_30110 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of human antimicrobial peptide KAMP-19 ; _BMRB_accession_number 30110 _BMRB_flat_file_name bmr30110.str _Entry_type original _Submission_date 2016-06-16 _Accession_date 2016-06-16 _Entry_origination author _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 Wang G. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 87 "13C chemical shifts" 44 "15N chemical shifts" 18 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-02-23 update BMRB 'update entry citation' 2016-11-17 original author 'original release' stop_ _Original_release_date 2016-11-17 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Membrane-Active Epithelial Keratin 6A Fragments (KAMPs) Are Unique Human Antimicrobial Peptides with a Non-AlphaBeta Structure ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27891122 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Judy T. . 2 Wang Guangshun . . 3 Tam 'Yu Tong' T. . 4 Tam Connie . . stop_ _Journal_abbreviation 'Front Microbiol' _Journal_name_full 'Frontiers in microbiology' _Journal_volume 7 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1799 _Page_last 1799 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Antimicrobial peptide KAMP-19' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Antimicrobial peptide KAMP-19' _Molecular_mass 1768.971 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; RAIGGGLSSVGGGSSTIKY ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ARG 2 2 ALA 3 3 ILE 4 4 GLY 5 5 GLY 6 6 GLY 7 7 LEU 8 8 SER 9 9 SER 10 10 VAL 11 11 GLY 12 12 GLY 13 13 GLY 14 14 SER 15 15 SER 16 16 THR 17 17 ILE 18 18 LYS 19 19 TYR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 human 9606 Eukaryota Metazoa Homo Sapiens 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 $entity_1 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '3.4 mM KAMP-19, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 3.4 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_2 _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address Garrett . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name XPLOR-NIH _Version 1 loop_ _Vendor _Address _Electronic_address 'G. Marius Clore (NIH)' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details cryoprobe save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.4 0.1 pH pressure 1 0.01 atm temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 DSS C 13 'methyl carbons' ppm 0.00 internal indirect . . . 0.25144953 'liquid anhydrous ammonia' N 15 nitrogen ppm 0.00 external indirect . . . 0.101329118 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_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $software_2 stop_ loop_ _Experiment_label '2D NOESY' '2D DQF-COSY' '2D 1H-1H TOCSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 ARG HA H 4.0920 0.01 . 2 1 1 ARG HB2 H 2.0015 0.01 . 3 1 1 ARG HB3 H 2.0015 0.01 . 4 1 1 ARG HG2 H 1.7375 0.01 . 5 1 1 ARG HG3 H 1.7375 0.01 . 6 1 1 ARG HD2 H 3.2210 0.01 . 7 1 1 ARG HE H 7.2213 0.01 . 8 1 1 ARG CA C 55.7202 0.1 . 9 1 1 ARG CB C 30.8956 0.1 . 10 1 1 ARG CG C 26.9022 0.1 . 11 1 1 ARG CD C 43.3560 0.1 . 12 2 2 ALA H H 8.5881 0.01 . 13 2 2 ALA HA H 4.4655 0.01 . 14 2 2 ALA HB H 1.4155 0.01 . 15 2 2 ALA CA C 53.0141 0.1 . 16 2 2 ALA CB C 19.5781 0.1 . 17 2 2 ALA N N 125.8621 0.2 . 18 3 3 ILE H H 7.9227 0.01 . 19 3 3 ILE HA H 4.1890 0.01 . 20 3 3 ILE HB H 1.9080 0.01 . 21 3 3 ILE HG12 H 1.2040 0.01 . 22 3 3 ILE HG13 H 1.2040 0.01 . 23 3 3 ILE HG2 H 0.9345 0.01 . 24 3 3 ILE HD1 H 0.9030 0.01 . 25 3 3 ILE CA C 61.5414 0.1 . 26 3 3 ILE CB C 38.8191 0.1 . 27 3 3 ILE CG2 C 17.7892 0.1 . 28 3 3 ILE CD1 C 13.4663 0.1 . 29 3 3 ILE N N 118.5758 0.2 . 30 4 4 GLY H H 8.3368 0.01 . 31 4 4 GLY HA2 H 3.8800 0.01 . 32 4 4 GLY HA3 H 3.8535 0.01 . 33 4 4 GLY CA C 45.9237 0.1 . 34 4 4 GLY N N 111.8599 0.2 . 35 5 5 GLY H H 8.2902 0.01 . 36 5 5 GLY HA2 H 3.9830 0.01 . 37 5 5 GLY CA C 45.8349 0.1 . 38 5 5 GLY N N 109.0190 0.2 . 39 6 6 GLY H H 8.3625 0.01 . 40 6 6 GLY HA2 H 4.0010 0.01 . 41 6 6 GLY CA C 45.7928 0.1 . 42 6 6 GLY N N 109.2462 0.2 . 43 7 7 LEU H H 8.1052 0.01 . 44 7 7 LEU HA H 4.2750 0.01 . 45 7 7 LEU HB2 H 1.7820 0.01 . 46 7 7 LEU HB3 H 1.6395 0.01 . 47 7 7 LEU HD1 H 0.9615 0.01 . 48 7 7 LEU HD2 H 0.8995 0.01 . 49 7 7 LEU CA C 56.4898 0.1 . 50 7 7 LEU CB C 41.9501 0.1 . 51 7 7 LEU CD1 C 25.4605 0.1 . 52 7 7 LEU CD2 C 23.8740 0.1 . 53 7 7 LEU N N 121.2933 0.2 . 54 8 8 SER H H 8.1229 0.01 . 55 8 8 SER HA H 4.3430 0.01 . 56 8 8 SER HB2 H 3.9900 0.01 . 57 8 8 SER HB3 H 3.9290 0.01 . 58 8 8 SER CA C 60.0433 0.1 . 59 8 8 SER CB C 63.6503 0.1 . 60 8 8 SER N N 113.4839 0.2 . 61 9 9 SER H H 8.0119 0.01 . 62 9 9 SER HA H 4.4905 0.01 . 63 9 9 SER HB2 H 3.9430 0.01 . 64 9 9 SER CA C 58.9833 0.1 . 65 9 9 SER CB C 63.8768 0.1 . 66 9 9 SER N N 116.2146 0.2 . 67 10 10 VAL H H 7.6690 0.01 . 68 10 10 VAL HA H 4.1425 0.01 . 69 10 10 VAL HB H 2.2095 0.01 . 70 10 10 VAL HG1 H 1.0160 0.01 . 71 10 10 VAL HG2 H 0.9765 0.01 . 72 10 10 VAL CA C 63.0852 0.1 . 73 10 10 VAL CB C 32.4666 0.1 . 74 10 10 VAL CG1 C 21.2051 0.1 . 75 10 10 VAL CG2 C 21.5299 0.1 . 76 10 10 VAL N N 120.0696 0.2 . 77 11 11 GLY H H 8.2850 0.01 . 78 11 11 GLY HA2 H 4.1105 0.01 . 79 11 11 GLY HA3 H 4.0815 0.01 . 80 11 11 GLY CA C 45.7391 0.1 . 81 11 11 GLY N N 110.6926 0.2 . 82 12 12 GLY H H 8.3248 0.01 . 83 12 12 GLY HA2 H 4.0405 0.01 . 84 12 12 GLY HA3 H 4.0405 0.01 . 85 12 12 GLY CA C 45.7536 0.1 . 86 12 12 GLY N N 109.0301 0.2 . 87 13 13 GLY H H 8.2075 0.01 . 88 13 13 GLY HA2 H 4.0080 0.01 . 89 13 13 GLY HA3 H 4.0080 0.01 . 90 13 13 GLY CA C 45.7663 0.1 . 91 13 13 GLY N N 108.3146 0.2 . 92 14 14 SER H H 8.2178 0.01 . 93 14 14 SER HA H 4.4960 0.01 . 94 14 14 SER HB2 H 3.9400 0.01 . 95 14 14 SER HB3 H 3.9000 0.01 . 96 14 14 SER CA C 58.8724 0.1 . 97 14 14 SER CB C 63.8889 0.1 . 98 14 14 SER N N 115.4062 0.2 . 99 15 15 SER H H 8.2790 0.01 . 100 15 15 SER HA H 4.5310 0.01 . 101 15 15 SER HB2 H 3.9530 0.01 . 102 15 15 SER HB3 H 3.9150 0.01 . 103 15 15 SER CA C 58.9061 0.1 . 104 15 15 SER CB C 63.9210 0.1 . 105 15 15 SER N N 117.4187 0.2 . 106 16 16 THR H H 8.1063 0.01 . 107 16 16 THR HA H 4.3510 0.01 . 108 16 16 THR HB H 4.2290 0.01 . 109 16 16 THR HG2 H 1.1920 0.01 . 110 16 16 THR CA C 62.2807 0.1 . 111 16 16 THR CB C 69.9117 0.1 . 112 16 16 THR N N 115.3831 0.2 . 113 17 17 ILE H H 7.9090 0.01 . 114 17 17 ILE HA H 4.1390 0.01 . 115 17 17 ILE HB H 1.8560 0.01 . 116 17 17 ILE HG12 H 1.1780 0.01 . 117 17 17 ILE HG13 H 1.1780 0.01 . 118 17 17 ILE HG2 H 0.8530 0.01 . 119 17 17 ILE HD1 H 0.8740 0.01 . 120 17 17 ILE CA C 61.5936 0.1 . 121 17 17 ILE CB C 38.7338 0.1 . 122 17 17 ILE CG2 C 17.6429 0.1 . 123 17 17 ILE CD1 C 13.2359 0.1 . 124 17 17 ILE N N 121.9704 0.2 . 125 18 18 LYS H H 8.0198 0.01 . 126 18 18 LYS HA H 4.3065 0.01 . 127 18 18 LYS HB2 H 1.7395 0.01 . 128 18 18 LYS HB3 H 1.7395 0.01 . 129 18 18 LYS HG2 H 1.3295 0.01 . 130 18 18 LYS HG3 H 1.3295 0.01 . 131 18 18 LYS HD2 H 1.6495 0.01 . 132 18 18 LYS HD3 H 1.6495 0.01 . 133 18 18 LYS HE2 H 2.9710 0.01 . 134 18 18 LYS HE3 H 2.9710 0.01 . 135 18 18 LYS HZ H 7.4166 0.01 . 136 18 18 LYS CA C 56.1286 0.1 . 137 18 18 LYS CB C 33.3706 0.1 . 138 18 18 LYS N N 124.2448 0.2 . 139 19 19 TYR H H 7.5415 0.01 . 140 19 19 TYR HA H 4.4430 0.01 . 141 19 19 TYR HB2 H 2.9630 0.01 . 142 19 19 TYR HB3 H 2.9660 0.01 . 143 19 19 TYR HD1 H 7.0740 0.01 . 144 19 19 TYR HE1 H 6.8100 0.01 . 145 19 19 TYR CA C 58.5413 0.1 . 146 19 19 TYR CB C 39.4336 0.1 . 147 19 19 TYR CD1 C 133.3914 0.1 . 148 19 19 TYR CE1 C 118.2734 0.1 . 149 19 19 TYR N N 123.1960 0.2 . stop_ save_