data_36025 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of Tilapia Piscidin 4 (TP4) from Oreochromis niloticus ; _BMRB_accession_number 36025 _BMRB_flat_file_name bmr36025.str _Entry_type original _Submission_date 2016-10-17 _Accession_date 2016-11-09 _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 Wei S. . . 2 Chen C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 157 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-23 original BMRB . stop_ _Original_release_date 2016-11-09 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of Tilapia piscidin 4, an antimicrobial peptide effective against multidrug resistant Helicobacter pylori ; _Citation_status 'in preparation' _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 Wei S. . . 2 Liao Y. . . 3 Chen C. . . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Tilapia Piscidin 4' _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 Piscidin-4 _Molecular_mass 2991.639 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; FIHHIIGGLFSAGKAIHRLI RRRRR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 PHE 2 2 ILE 3 3 HIS 4 4 HIS 5 5 ILE 6 6 ILE 7 7 GLY 8 8 GLY 9 9 LEU 10 10 PHE 11 11 SER 12 12 ALA 13 13 GLY 14 14 LYS 15 15 ALA 16 16 ILE 17 17 HIS 18 18 ARG 19 19 LEU 20 20 ILE 21 21 ARG 22 22 ARG 23 23 ARG 24 24 ARG 25 25 ARG 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 'Nile tilapia' 8128 Eukaryota Metazoa Oreochromis . 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 _Details $entity_1 'chemical synthesis' . . . . . 'Oreochromis niloticus spleen tissues, GR634176.1' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type micelle _Details '1.5 mM TP4, 20 mM sodium phosphate, 100 mM U-98% 2H dodecylphosphocholine, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' dodecylphosphocholine 100 mM '[U-98% 2H]' 'sodium phosphate' 20 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % [U-2H] stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type micelle _Details '1.5 mM TP4, 20 mM sodium phosphate, 100 mM U-98% 2H dodecylphosphocholine, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 1.5 mM 'natural abundance' dodecylphosphocholine 100 mM '[U-98% 2H]' 'sodium phosphate' 20 mM 'natural abundance' D2O 100 % [U-2H] stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'Bruker TopSpin' _Version 3.1 loop_ _Vendor _Address _Electronic_address Bruker . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with a triple (1H, 13C and 15N) resonance cryoprobe' 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_COSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 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' 105 . mM pH 3.5 . pH pressure 1 . atm temperature 318 . 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 H 1 'methyl protons' ppm 0.000 external indirect . . . 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_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H COSY' '2D 1H-1H NOESY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 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 2 2 ILE HA H 3.888 0.05 1 2 2 2 ILE HB H 1.893 0.05 1 3 2 2 ILE HG12 H 1.077 0.05 2 4 2 2 ILE HG13 H 1.077 0.05 2 5 2 2 ILE HG2 H 0.767 0.05 1 6 2 2 ILE HD1 H 1.336 0.05 1 7 3 3 HIS H H 8.585 0.05 1 8 3 3 HIS HA H 4.434 0.05 1 9 3 3 HIS HB2 H 3.156 0.05 2 10 3 3 HIS HB3 H 3.156 0.05 2 11 3 3 HIS HD2 H 7.214 0.05 1 12 3 3 HIS HE1 H 8.578 0.05 1 13 4 4 HIS H H 8.419 0.05 1 14 4 4 HIS HA H 4.630 0.05 1 15 4 4 HIS HB2 H 3.254 0.05 2 16 4 4 HIS HB3 H 3.254 0.05 2 17 4 4 HIS HD2 H 7.248 0.05 1 18 4 4 HIS HE1 H 8.598 0.05 1 19 5 5 ILE H H 8.060 0.05 1 20 5 5 ILE HA H 3.907 0.05 1 21 5 5 ILE HB H 1.940 0.05 1 22 5 5 ILE HG12 H 1.115 0.05 2 23 5 5 ILE HG13 H 1.115 0.05 2 24 5 5 ILE HG2 H 0.821 0.05 1 25 5 5 ILE HD1 H 1.456 0.05 1 26 6 6 ILE H H 8.055 0.05 1 27 6 6 ILE HA H 3.731 0.05 1 28 6 6 ILE HB H 1.906 0.05 1 29 6 6 ILE HG12 H 1.221 0.05 2 30 6 6 ILE HG13 H 1.221 0.05 2 31 6 6 ILE HG2 H 0.815 0.05 1 32 6 6 ILE HD1 H 1.554 0.05 1 33 7 7 GLY H H 8.304 0.05 1 34 7 7 GLY HA2 H 3.838 0.05 2 35 7 7 GLY HA3 H 3.907 0.05 2 36 8 8 GLY H H 8.089 0.05 1 37 8 8 GLY HA2 H 3.721 0.05 2 38 8 8 GLY HA3 H 4.015 0.05 2 39 9 9 LEU H H 8.236 0.05 1 40 9 9 LEU HA H 4.044 0.05 1 41 9 9 LEU HB2 H 1.885 0.05 2 42 9 9 LEU HB3 H 1.885 0.05 2 43 9 9 LEU HG H 1.496 0.05 1 44 9 9 LEU HD1 H 0.780 0.05 2 45 9 9 LEU HD2 H 0.780 0.05 2 46 10 10 PHE H H 8.373 0.05 1 47 10 10 PHE HA H 4.317 0.05 1 48 10 10 PHE HB2 H 3.234 0.05 2 49 10 10 PHE HB3 H 3.234 0.05 2 50 10 10 PHE HD1 H 7.287 0.05 3 51 10 10 PHE HD2 H 7.287 0.05 3 52 10 10 PHE HE1 H 7.190 0.05 3 53 10 10 PHE HE2 H 7.190 0.05 3 54 11 11 SER H H 8.241 0.05 1 55 11 11 SER HA H 4.171 0.05 1 56 11 11 SER HB2 H 3.950 0.05 2 57 11 11 SER HB3 H 4.060 0.05 2 58 12 12 ALA H H 8.373 0.05 1 59 12 12 ALA HA H 4.122 0.05 1 60 12 12 ALA HB H 1.466 0.05 1 61 13 13 GLY H H 8.630 0.05 1 62 13 13 GLY HA2 H 3.640 0.05 2 63 13 13 GLY HA3 H 3.700 0.05 2 64 14 14 LYS H H 8.167 0.05 1 65 14 14 LYS HA H 3.995 0.05 1 66 14 14 LYS HB2 H 1.846 0.05 2 67 14 14 LYS HB3 H 1.846 0.05 2 68 14 14 LYS HG2 H 1.506 0.05 2 69 14 14 LYS HG3 H 1.370 0.05 2 70 14 14 LYS HD2 H 1.632 0.05 2 71 14 14 LYS HD3 H 1.632 0.05 2 72 14 14 LYS HE2 H 2.785 0.05 2 73 14 14 LYS HE3 H 2.853 0.05 2 74 15 15 ALA H H 7.815 0.05 1 75 15 15 ALA HA H 4.112 0.05 1 76 15 15 ALA HB H 1.534 0.05 1 77 16 16 ILE H H 8.427 0.05 1 78 16 16 ILE HA H 3.663 0.05 1 79 16 16 ILE HB H 1.953 0.05 1 80 16 16 ILE HG12 H 1.065 0.05 2 81 16 16 ILE HG13 H 1.065 0.05 2 82 16 16 ILE HG2 H 0.880 0.05 1 83 16 16 ILE HD1 H 0.782 0.05 1 84 17 17 HIS H H 8.387 0.05 1 85 17 17 HIS HA H 4.191 0.05 1 86 17 17 HIS HB2 H 3.233 0.05 2 87 17 17 HIS HB3 H 3.467 0.05 2 88 17 17 HIS HD2 H 7.160 0.05 1 89 17 17 HIS HE1 H 8.642 0.05 1 90 18 18 ARG H H 7.835 0.05 1 91 18 18 ARG HA H 3.897 0.05 1 92 18 18 ARG HB2 H 1.808 0.05 2 93 18 18 ARG HB3 H 1.934 0.05 2 94 18 18 ARG HG2 H 1.563 0.05 2 95 18 18 ARG HG3 H 1.563 0.05 2 96 18 18 ARG HD2 H 3.195 0.05 2 97 18 18 ARG HD3 H 3.195 0.05 2 98 18 18 ARG HE H 7.434 0.05 1 99 19 19 LEU H H 7.830 0.05 1 100 19 19 LEU HA H 4.044 0.05 1 101 19 19 LEU HB2 H 1.850 0.05 2 102 19 19 LEU HB3 H 1.850 0.05 2 103 19 19 LEU HG H 1.700 0.05 1 104 19 19 LEU HD1 H 0.870 0.05 2 105 19 19 LEU HD2 H 0.870 0.05 2 106 20 20 ILE H H 7.986 0.05 1 107 20 20 ILE HA H 3.751 0.05 1 108 20 20 ILE HB H 1.944 0.05 1 109 20 20 ILE HG12 H 1.202 0.05 2 110 20 20 ILE HG13 H 1.202 0.05 2 111 20 20 ILE HG2 H 0.899 0.05 1 112 20 20 ILE HD1 H 0.801 0.05 1 113 21 21 ARG H H 7.693 0.05 1 114 21 21 ARG HA H 4.122 0.05 1 115 21 21 ARG HB2 H 1.729 0.05 2 116 21 21 ARG HB3 H 1.827 0.05 2 117 21 21 ARG HG2 H 1.563 0.05 2 118 21 21 ARG HG3 H 1.563 0.05 2 119 21 21 ARG HD2 H 3.067 0.05 2 120 21 21 ARG HD3 H 3.067 0.05 2 121 21 21 ARG HE H 7.290 0.05 1 122 22 22 ARG H H 7.743 0.05 1 123 22 22 ARG HA H 4.200 0.05 1 124 22 22 ARG HB2 H 1.895 0.05 2 125 22 22 ARG HB3 H 1.895 0.05 2 126 22 22 ARG HG2 H 1.700 0.05 2 127 22 22 ARG HG3 H 1.700 0.05 2 128 22 22 ARG HD2 H 3.155 0.05 2 129 22 22 ARG HD3 H 3.155 0.05 2 130 22 22 ARG HE H 7.368 0.05 1 131 23 23 ARG H H 7.827 0.05 1 132 23 23 ARG HA H 4.249 0.05 1 133 23 23 ARG HB2 H 1.798 0.05 2 134 23 23 ARG HB3 H 1.915 0.05 2 135 23 23 ARG HG2 H 1.660 0.05 2 136 23 23 ARG HG3 H 1.660 0.05 2 137 23 23 ARG HD2 H 3.146 0.05 2 138 23 23 ARG HD3 H 3.146 0.05 2 139 23 23 ARG HE H 7.502 0.05 1 140 24 24 ARG H H 8.030 0.05 1 141 24 24 ARG HA H 4.308 0.05 1 142 24 24 ARG HB2 H 1.749 0.05 2 143 24 24 ARG HB3 H 1.885 0.05 2 144 24 24 ARG HG2 H 1.641 0.05 2 145 24 24 ARG HG3 H 1.641 0.05 2 146 24 24 ARG HD2 H 3.146 0.05 2 147 24 24 ARG HD3 H 3.146 0.05 2 148 24 24 ARG HE H 7.331 0.05 1 149 25 25 ARG H H 7.893 0.05 1 150 25 25 ARG HA H 4.152 0.05 1 151 25 25 ARG HB2 H 1.719 0.05 2 152 25 25 ARG HB3 H 1.837 0.05 2 153 25 25 ARG HG2 H 1.593 0.05 2 154 25 25 ARG HG3 H 1.593 0.05 2 155 25 25 ARG HD2 H 3.155 0.05 2 156 25 25 ARG HD3 H 3.155 0.05 2 157 25 25 ARG HE H 7.214 0.05 1 stop_ save_