data_18350 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; cathelicidin-PY ; _BMRB_accession_number 18350 _BMRB_flat_file_name bmr18350.str _Entry_type original _Submission_date 2012-03-27 _Accession_date 2012-03-27 _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 Yang Juanjuan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 148 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-08-29 update BMRB 'update entry citation' 2013-03-25 original author 'original release' stop_ _Original_release_date 2012-04-12 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structure and function of a potent lipopolysaccharide-binding antimicrobial and anti-inflammatory peptide ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23594231 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wei Lin . . 2 Yang Juanjuan . . 3 He Xiaoqin . . 4 Mo Guoxiang . . 5 Hong Jing . . 6 Yan Xiuwen . . 7 Lin Donghai . . 8 Lai Ren . . stop_ _Journal_abbreviation 'J. Med. Chem.' _Journal_name_full 'Journal of medicinal chemistry' _Journal_volume 56 _Journal_issue 9 _Journal_ISSN 1520-4804 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3546 _Page_last 3556 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name cathelicidin-PY _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label cathelicidin-PY $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 3434.221 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 29 _Mol_residue_sequence ; RKCNFLCKLKEKLRTVITSH IDKVLRPQG ; loop_ _Residue_seq_code _Residue_label 1 ARG 2 LYS 3 CYS 4 ASN 5 PHE 6 LEU 7 CYS 8 LYS 9 LEU 10 LYS 11 GLU 12 LYS 13 LEU 14 ARG 15 THR 16 VAL 17 ILE 18 THR 19 SER 20 HIS 21 ILE 22 ASP 23 LYS 24 VAL 25 LEU 26 ARG 27 PRO 28 GLN 29 GLY 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 bullfrog 8400 Eukaryota Metazoa Rana catesbeiana 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 'recombinant technology' . Escherichia coli . pET-28(a) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity . mM . D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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 'ionic strength' 0.0001 . M pH 6.2 . pH pressure 1 . atm temperature 298 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.0 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' 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 cathelicidin-PY _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 H H 7.818 0.004 1 2 1 1 ARG HA H 4.244 0.000 1 3 1 1 ARG HG2 H 1.034 0.000 2 4 2 2 LYS H H 8.521 0.007 1 5 2 2 LYS HA H 4.407 0.166 1 6 2 2 LYS HB2 H 2.188 0.117 2 7 2 2 LYS HB3 H 2.168 0.000 2 8 2 2 LYS HG2 H 2.321 0.819 2 9 3 3 CYS H H 8.777 0.001 1 10 3 3 CYS HA H 4.554 0.251 1 11 3 3 CYS HB2 H 3.955 0.000 2 12 3 3 CYS HB3 H 3.122 0.000 2 13 4 4 ASN H H 8.510 0.100 1 14 4 4 ASN HA H 4.753 0.002 1 15 4 4 ASN HB2 H 2.910 0.000 2 16 4 4 ASN HB3 H 2.788 0.000 2 17 5 5 PHE H H 8.325 0.001 1 18 5 5 PHE HA H 4.587 0.013 1 19 5 5 PHE HB2 H 3.489 0.001 2 20 5 5 PHE HB3 H 3.278 0.148 2 21 5 5 PHE HD1 H 7.192 0.000 3 22 5 5 PHE HE1 H 7.417 0.000 3 23 5 5 PHE HZ H 7.321 0.000 1 24 6 6 LEU H H 8.392 0.004 1 25 6 6 LEU HA H 4.174 0.136 1 26 6 6 LEU HB2 H 1.798 0.000 2 27 6 6 LEU HB3 H 1.798 0.000 2 28 6 6 LEU HD1 H 0.987 0.007 2 29 6 6 LEU HD2 H 1.062 0.013 2 30 7 7 CYS H H 8.312 0.002 1 31 7 7 CYS HA H 4.187 0.076 1 32 7 7 CYS HB2 H 3.514 0.181 2 33 7 7 CYS HB3 H 2.811 0.223 2 34 8 8 LYS H H 8.825 0.006 1 35 8 8 LYS HA H 4.222 0.097 1 36 8 8 LYS HB2 H 1.971 0.102 2 37 8 8 LYS HB3 H 1.687 0.000 2 38 8 8 LYS HG2 H 1.253 0.049 2 39 8 8 LYS HE2 H 3.465 0.436 2 40 9 9 LEU H H 8.446 0.007 1 41 9 9 LEU HA H 4.168 0.000 1 42 9 9 LEU HB2 H 1.895 0.006 2 43 9 9 LEU HB3 H 1.671 0.000 2 44 9 9 LEU HG H 1.058 0.000 1 45 9 9 LEU HD1 H 0.969 0.000 2 46 9 9 LEU HD2 H 0.965 0.000 2 47 10 10 LYS H H 7.128 0.001 1 48 10 10 LYS HA H 4.605 0.006 1 49 10 10 LYS HB2 H 1.877 0.010 2 50 10 10 LYS HB3 H 1.886 0.000 2 51 10 10 LYS HG2 H 1.344 0.004 2 52 10 10 LYS HE2 H 3.879 0.009 2 53 11 11 GLU H H 8.326 0.004 1 54 11 11 GLU HA H 4.021 0.070 1 55 11 11 GLU HB2 H 2.052 0.027 2 56 11 11 GLU HB3 H 1.643 0.348 2 57 11 11 GLU HG2 H 2.319 0.036 2 58 11 11 GLU HG3 H 2.120 0.132 2 59 12 12 LYS H H 7.321 0.005 1 60 12 12 LYS HA H 4.163 0.159 1 61 12 12 LYS HB2 H 1.837 0.017 2 62 12 12 LYS HB3 H 1.717 0.016 2 63 12 12 LYS HG2 H 2.240 0.738 2 64 12 12 LYS HD2 H 1.571 0.007 2 65 12 12 LYS HE2 H 3.120 0.009 2 66 13 13 LEU H H 7.641 0.001 1 67 13 13 LEU HA H 4.189 0.039 1 68 13 13 LEU HB2 H 1.858 0.128 2 69 13 13 LEU HB3 H 1.801 0.156 2 70 13 13 LEU HG H 1.459 0.113 1 71 13 13 LEU HD1 H 0.974 0.000 2 72 13 13 LEU HD2 H 0.972 0.000 2 73 14 14 ARG H H 7.713 0.049 1 74 14 14 ARG HA H 4.246 0.002 1 75 14 14 ARG HB2 H 2.066 0.000 2 76 14 14 ARG HB3 H 2.066 0.000 2 77 14 14 ARG HG2 H 1.711 0.000 2 78 14 14 ARG HD2 H 3.694 0.000 2 79 15 15 THR H H 8.441 0.005 1 80 15 15 THR HA H 4.201 0.000 1 81 15 15 THR HB H 3.783 0.019 1 82 15 15 THR HG2 H 1.356 0.000 1 83 16 16 VAL H H 7.748 0.001 1 84 16 16 VAL HA H 4.223 0.027 1 85 16 16 VAL HB H 2.248 0.086 1 86 16 16 VAL HG1 H 0.952 0.003 2 87 16 16 VAL HG2 H 0.973 0.000 2 88 17 17 ILE H H 8.508 0.001 1 89 17 17 ILE HA H 4.112 0.012 1 90 17 17 ILE HB H 1.928 0.000 1 91 17 17 ILE HG12 H 1.246 0.298 2 92 17 17 ILE HG2 H 1.625 0.000 1 93 17 17 ILE HD1 H 1.056 0.007 1 94 18 18 THR H H 8.411 0.003 1 95 18 18 THR HA H 4.436 0.000 1 96 18 18 THR HB H 4.090 0.012 1 97 18 18 THR HG2 H 1.461 0.002 1 98 19 19 SER H H 8.609 0.001 1 99 19 19 SER HA H 4.384 0.061 1 100 19 19 SER HB2 H 3.988 0.158 2 101 19 19 SER HB3 H 3.716 0.004 2 102 20 20 HIS H H 8.859 0.005 1 103 20 20 HIS HA H 4.480 0.000 1 104 20 20 HIS HB2 H 3.910 0.053 2 105 20 20 HIS HB3 H 3.509 0.361 2 106 20 20 HIS HD2 H 7.439 0.000 1 107 20 20 HIS HE1 H 7.837 0.000 1 108 21 21 ILE H H 8.259 0.002 1 109 21 21 ILE HA H 4.139 0.048 1 110 21 21 ILE HB H 2.179 0.000 1 111 21 21 ILE HG2 H 1.637 0.007 1 112 21 21 ILE HD1 H 0.978 0.007 1 113 22 22 ASP H H 8.446 0.001 1 114 22 22 ASP HA H 4.462 0.002 1 115 22 22 ASP HB2 H 2.909 0.004 2 116 22 22 ASP HB3 H 2.788 0.004 2 117 23 23 LYS H H 7.412 0.002 1 118 23 23 LYS HA H 4.248 0.008 1 119 23 23 LYS HB2 H 1.664 0.010 2 120 23 23 LYS HE2 H 3.130 0.008 2 121 24 24 VAL H H 7.641 0.001 1 122 24 24 VAL HA H 4.255 0.000 1 123 24 24 VAL HB H 2.082 0.014 1 124 24 24 VAL HG1 H 1.057 0.017 2 125 24 24 VAL HG2 H 1.070 0.006 2 126 25 25 LEU H H 8.421 0.003 1 127 25 25 LEU HA H 4.443 0.233 1 128 25 25 LEU HB2 H 1.655 0.000 2 129 25 25 LEU HB3 H 1.603 0.000 2 130 25 25 LEU HD1 H 0.954 0.000 2 131 25 25 LEU HD2 H 1.056 0.004 2 132 26 26 ARG H H 8.479 0.003 1 133 26 26 ARG HA H 4.759 0.001 1 134 26 26 ARG HD2 H 3.399 0.004 2 135 27 27 PRO HA H 4.322 0.001 1 136 27 27 PRO HB2 H 2.345 0.003 2 137 27 27 PRO HB3 H 2.346 0.253 2 138 27 27 PRO HG2 H 2.001 0.145 2 139 27 27 PRO HD2 H 3.126 0.000 2 140 27 27 PRO HD3 H 3.403 0.000 2 141 28 28 GLN H H 8.518 0.002 1 142 28 28 GLN HA H 4.524 0.000 1 143 28 28 GLN HB2 H 2.122 0.005 2 144 28 28 GLN HB3 H 1.980 0.000 2 145 28 28 GLN HG2 H 2.487 0.042 2 146 28 28 GLN HG3 H 2.392 0.052 2 147 29 29 GLY H H 7.916 0.000 1 148 29 29 GLY HA2 H 3.961 0.000 2 stop_ save_