data_7176 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H Chemical Shift Assignments of an Antimicrobial Peptide, Fowlicidin-3 ; _BMRB_accession_number 7176 _BMRB_flat_file_name bmr7176.str _Entry_type original _Submission_date 2006-06-20 _Accession_date 2006-06-20 _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 Bommineni Yugendar R. . 2 Dai Huaien . . 3 Gong Yu-Xi . . 4 Soulages Jose L. . 5 Prakash Om . . 6 Fernando Samodha C. . 7 DeSilva Udaya . . 8 Zhang Guolong . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 145 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-03-05 original author . stop_ _Original_release_date 2007-03-05 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Fowlicidin-3 is an alpha-helical cationic host defense peptide with potent antibacterial and lipopolysaccharide-neutralizing activities' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17229147 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bommineni Yugendar R. . 2 Dai Huaien . . 3 Gong Yu-Xi . . 4 Soulages Jose L. . 5 Fernando Samodha C. . 6 DeSilva Udaya . . 7 Prakash Om . . 8 Zhang Guolong . . stop_ _Journal_abbreviation 'FEBS J.' _Journal_volume 274 _Journal_issue 2 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 418 _Page_last 428 _Year 2007 _Details . loop_ _Keyword Fowlicidin stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'monomeric antimicrobial peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'monomeric antimicrobial peptide' $chicken_antimicrobial_peptide stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_chicken_antimicrobial_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fowlicidin-3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; KRFWPLVPVAINTVAAGINL YKAIRRK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 LYS 2 2 ARG 3 3 PHE 4 4 TRP 5 5 PRO 6 6 LEU 7 7 VAL 8 8 PRO 9 9 VAL 10 10 ALA 11 11 ILE 12 12 ASN 13 13 THR 14 14 VAL 15 15 ALA 16 16 ALA 17 17 GLY 18 18 ILE 19 19 ASN 20 20 LEU 21 21 TYR 22 22 LYS 23 23 ALA 24 24 ILE 25 25 ARG 26 26 ARG 27 27 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 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 2HFR "Solution Structure Of Antimicrobial Peptide Fowlicidin 3" 100.00 27 100.00 100.00 5.07e-09 DBJ BAF75955 "cathelicidin-3 [Gallus gallus]" 100.00 151 100.00 100.00 1.54e-09 GB AAZ42401 "fowlicidin-3 [Gallus gallus]" 100.00 151 100.00 100.00 1.54e-09 GB AAZ65843 "fowlicidin-3 [Gallus gallus]" 100.00 151 100.00 100.00 1.54e-09 GB ACR22844 "fowlicidin-3 [Gallus gallus]" 100.00 151 100.00 100.00 1.54e-09 GB ADZ99030 "fowlicidin-3 [Gallus gallus]" 100.00 151 100.00 100.00 1.54e-09 SP Q2IAL6 "RecName: Full=Cathelicidin-3; Short=CATH-3; AltName: Full=Fowlicidin-3; Flags: Precursor [Gallus gallus]" 100.00 151 100.00 100.00 1.54e-09 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $chicken_antimicrobial_peptide chicken 9031 Eukaryota Metazoa Gallus gallus 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 $chicken_antimicrobial_peptide 'chemical synthesis' . . . . . 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 $chicken_antimicrobial_peptide 4 mM . 'deuterated TFE' 50 % . H2O 50 % . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_500MHz_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'UNITY plus' _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '50% deuterated TFE/50% H2O (v/v)' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 . pH temperature 298 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'monomeric antimicrobial peptide' _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 2 2 ARG H H 8.54 0.01 1 2 2 2 ARG HA H 4.38 0.01 1 3 2 2 ARG HB2 H 1.69 0.01 2 4 2 2 ARG HG2 H 1.53 0.01 2 5 2 2 ARG HD2 H 3.09 0.01 2 6 2 2 ARG HE H 7.06 0.01 1 7 3 3 PHE H H 8.01 0.01 1 8 3 3 PHE HA H 4.72 0.01 1 9 3 3 PHE HB2 H 3.06 0.01 2 10 3 3 PHE HD1 H 7.25 0.01 3 11 3 3 PHE HE1 H 7.48 0.01 3 12 3 3 PHE HZ H 7.34 0.01 1 13 4 4 TRP H H 7.58 0.01 1 14 4 4 TRP HA H 4.99 0.01 1 15 4 4 TRP HB2 H 3.16 0.01 1 16 4 4 TRP HB3 H 3.33 0.01 1 17 4 4 TRP HD1 H 7.23 0.01 1 18 4 4 TRP HE1 H 9.72 0.01 1 19 4 4 TRP HE3 H 7.64 0.01 1 20 4 4 TRP HZ2 H 7.50 0.01 1 21 4 4 TRP HZ3 H 7.17 0.01 1 22 5 5 PRO HA H 4.40 0.01 1 23 5 5 PRO HB2 H 2.24 0.01 2 24 5 5 PRO HG2 H 1.91 0.01 2 25 5 5 PRO HD2 H 3.58 0.01 2 26 5 5 PRO HD3 H 3.33 0.01 2 27 6 6 LEU H H 7.18 0.01 1 28 6 6 LEU HA H 4.42 0.01 1 29 6 6 LEU HB2 H 1.56 0.01 1 30 6 6 LEU HB3 H 1.65 0.01 1 31 6 6 LEU HG H 1.84 0.01 1 32 6 6 LEU HD1 H 1.00 0.01 2 33 6 6 LEU HD2 H 0.94 0.01 2 34 7 7 VAL H H 7.73 0.01 1 35 7 7 VAL HA H 4.09 0.01 1 36 7 7 VAL HB H 2.28 0.01 1 37 7 7 VAL HG1 H 1.15 0.01 2 38 7 7 VAL HG2 H 1.07 0.01 2 39 8 8 PRO HA H 4.36 0.01 1 40 8 8 PRO HB2 H 2.36 0.01 2 41 8 8 PRO HB3 H 1.95 0.01 2 42 8 8 PRO HG2 H 2.18 0.01 2 43 8 8 PRO HG3 H 2.04 0.01 2 44 8 8 PRO HD2 H 3.77 0.01 2 45 9 9 VAL H H 7.24 0.01 1 46 9 9 VAL HA H 3.84 0.01 1 47 9 9 VAL HB H 2.27 0.01 1 48 9 9 VAL HG1 H 1.09 0.01 2 49 9 9 VAL HG2 H 1.02 0.01 2 50 10 10 ALA H H 8.22 0.01 1 51 10 10 ALA HA H 4.20 0.01 1 52 10 10 ALA HB H 1.58 0.01 1 53 11 11 ILE H H 8.29 0.01 1 54 11 11 ILE HA H 3.84 0.01 1 55 11 11 ILE HB H 1.94 0.01 1 56 11 11 ILE HG12 H 1.28 0.01 2 57 11 11 ILE HG2 H 0.99 0.01 1 58 12 12 ASN H H 8.02 0.01 1 59 12 12 ASN HA H 4.52 0.01 1 60 12 12 ASN HB2 H 2.97 0.01 1 61 12 12 ASN HB3 H 2.81 0.01 1 62 12 12 ASN HD21 H 7.53 0.01 2 63 12 12 ASN HD22 H 6.58 0.01 2 64 13 13 THR H H 8.16 0.01 1 65 13 13 THR HA H 4.11 0.01 1 66 13 13 THR HB H 4.49 0.01 1 67 13 13 THR HG2 H 1.35 0.01 1 68 14 14 VAL H H 8.18 0.01 1 69 14 14 VAL HA H 3.82 0.01 1 70 14 14 VAL HB H 2.27 0.01 1 71 14 14 VAL HG1 H 1.13 0.01 2 72 14 14 VAL HG2 H 1.02 0.01 2 73 15 15 ALA H H 8.42 0.01 1 74 15 15 ALA HA H 4.10 0.01 1 75 15 15 ALA HB H 1.56 0.01 1 76 16 16 ALA H H 8.09 0.01 1 77 16 16 ALA HA H 4.24 0.01 1 78 16 16 ALA HB H 1.63 0.01 1 79 17 17 GLY H H 8.17 0.01 1 80 17 17 GLY HA2 H 3.98 0.01 2 81 17 17 GLY HA3 H 4.00 0.01 2 82 18 18 ILE H H 8.42 0.01 1 83 18 18 ILE HA H 4.55 0.01 1 84 18 18 ILE HB H 2.03 0.01 1 85 18 18 ILE HG12 H 1.22 0.01 2 86 18 18 ILE HG13 H 1.85 0.01 2 87 18 18 ILE HG2 H 1.03 0.01 1 88 18 18 ILE HD1 H 0.87 0.01 1 89 19 19 ASN H H 8.18 0.01 1 90 19 19 ASN HA H 4.55 0.01 1 91 19 19 ASN HB2 H 3.03 0.01 1 92 19 19 ASN HB3 H 2.82 0.01 1 93 19 19 ASN HD21 H 7.53 0.01 2 94 19 19 ASN HD22 H 6.66 0.01 2 95 20 20 LEU H H 8.30 0.01 1 96 20 20 LEU HA H 4.28 0.01 1 97 20 20 LEU HB2 H 1.94 0.01 1 98 20 20 LEU HB3 H 1.83 0.01 1 99 20 20 LEU HG H 1.80 0.01 1 100 20 20 LEU HD1 H 0.97 0.01 2 101 21 21 TYR H H 8.24 0.01 1 102 21 21 TYR HA H 4.18 0.01 1 103 21 21 TYR HB2 H 3.32 0.01 1 104 21 21 TYR HB3 H 3.27 0.01 1 105 21 21 TYR HD1 H 7.11 0.01 3 106 21 21 TYR HE1 H 6.84 0.01 3 107 22 22 LYS H H 8.35 0.01 1 108 22 22 LYS HA H 3.87 0.01 1 109 22 22 LYS HB2 H 2.08 0.01 1 110 22 22 LYS HB3 H 1.94 0.01 1 111 22 22 LYS HG2 H 1.53 0.01 2 112 22 22 LYS HD2 H 1.83 0.01 2 113 22 22 LYS HE2 H 3.05 0.01 2 114 23 23 ALA H H 7.99 0.01 1 115 23 23 ALA HA H 4.18 0.01 1 116 23 23 ALA HB H 1.63 0.01 1 117 24 24 ILE H H 8.31 0.01 1 118 24 24 ILE HA H 3.95 0.01 1 119 24 24 ILE HB H 2.00 0.01 1 120 24 24 ILE HG12 H 1.33 0.01 2 121 24 24 ILE HG13 H 1.73 0.01 2 122 24 24 ILE HG2 H 0.97 0.01 1 123 24 24 ILE HD1 H 0.92 0.01 1 124 25 25 ARG H H 7.88 0.01 1 125 25 25 ARG HA H 4.18 0.01 1 126 25 25 ARG HB2 H 1.71 0.01 1 127 25 25 ARG HB3 H 1.84 0.01 1 128 25 25 ARG HG2 H 1.52 0.01 2 129 25 25 ARG HD2 H 3.04 0.01 2 130 25 25 ARG HE H 7.09 0.01 1 131 26 26 ARG H H 7.75 0.01 1 132 26 26 ARG HA H 4.31 0.01 1 133 26 26 ARG HB2 H 1.97 0.01 1 134 26 26 ARG HB3 H 2.01 0.01 1 135 26 26 ARG HG2 H 1.81 0.01 2 136 26 26 ARG HG3 H 1.76 0.01 2 137 26 26 ARG HD2 H 3.27 0.01 2 138 26 26 ARG HE H 7.21 0.01 1 139 27 27 LYS H H 7.94 0.01 1 140 27 27 LYS HA H 4.42 0.01 1 141 27 27 LYS HB2 H 2.02 0.01 1 142 27 27 LYS HB3 H 1.92 0.01 1 143 27 27 LYS HG2 H 1.57 0.01 2 144 27 27 LYS HD2 H 1.77 0.01 2 145 27 27 LYS HE2 H 3.08 0.01 2 stop_ save_