data_25631 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; structure of ace-pvhct-nh2 ; _BMRB_accession_number 25631 _BMRB_flat_file_name bmr25631.str _Entry_type original _Submission_date 2015-05-19 _Accession_date 2015-05-19 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'pvhct acetylated at the n-terminus and amidated at the c-terminus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 petit vanessa w . 2 rolland jean-luc . . 3 blond alain . . 4 djediat chakib . . 5 peduzzi jean . . 6 goulard christophe . . 7 bachere evelyne . . 8 dupont joelle . . 9 destoumieux-garzon delphine . . 10 rebuffat sylvie . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-19 update BMRB 'update entry citation' 2015-06-15 original author 'original release' stop_ _Original_release_date 2015-06-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; A hemocyanin-derived antimicrobial peptide from the penaeid shrimp adopts an alpha-helical structure that specifically permeabilizes fungal membranes ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26708991 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Petit Vanessa W. . 2 Rolland Jean-luc . . 3 Blond Alain . . 4 Djediat Chakib . . 5 Peduzzi Jean . . 6 Goulard Christophe . . 7 Bachere Evelyne . . 8 Dupont Joelle . . 9 Destoumieux-garzon Delphine . . 10 Rebuffat Sylvie . . stop_ _Journal_abbreviation 'Biochim. Biophys. Acta' _Journal_volume 1860 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 557 _Page_last 568 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name ace-pvhct-nh2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 2756.093 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 25 _Mol_residue_sequence ; XFEDLPNFGHIQVKVFNHGE HIHHX ; loop_ _Residue_seq_code _Residue_label 1 ACE 2 PHE 3 GLU 4 ASP 5 LEU 6 PRO 7 ASN 8 PHE 9 GLY 10 HIS 11 ILE 12 GLN 13 VAL 14 LYS 15 VAL 16 PHE 17 ASN 18 HIS 19 GLY 20 GLU 21 HIS 22 ILE 23 HIS 24 HIS 25 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ACE _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'ACETYL GROUP' _BMRB_code ACE _PDB_code ACE _Standard_residue_derivative . _Molecular_mass 44.053 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . 0 . ? O O O . 0 . ? CH3 CH3 C . 0 . ? H H H . 0 . ? H1 H1 H . 0 . ? H2 H2 H . 0 . ? H3 H3 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB C O ? ? SING C CH3 ? ? SING C H ? ? SING CH3 H1 ? ? SING CH3 H2 ? ? SING CH3 H3 ? ? stop_ save_ save_chem_comp_NH2 _Saveframe_category polymer_residue _Mol_type NON-POLYMER _Name_common 'AMINO GROUP' _BMRB_code NH2 _PDB_code NH2 _Standard_residue_derivative . _Molecular_mass 16.023 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? HN1 HN1 H . 0 . ? HN2 HN2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING N HN1 ? ? SING N HN2 ? ? stop_ 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 . . . . . . 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 solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling methanol 3.5 mM '[U-99% 2H]' $entity_1 3.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.2 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'chemical shift assignment' processing stop_ _Details . save_ save_AURELIA _Saveframe_category software _Name AURELIA _Version 3.8 loop_ _Vendor _Address _Electronic_address 'Neidig, Geyer, Gorler, Antz, Saffrich, Beneicke, Kalbitzer' . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_X-PLOR _Saveframe_category software _Name X-PLOR _Version 3.851 loop_ _Vendor _Address _Electronic_address Brunger . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 400 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 pressure 1 . atm temperature 303 . 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 . . . 1.000000000 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 COSY' '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 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 PHE H H 8.253 0.003 1 2 2 2 PHE HA H 4.459 0.003 1 3 2 2 PHE HB2 H 2.936 0.003 2 4 2 2 PHE HB3 H 3.117 0.003 2 5 3 3 GLU H H 8.385 0.003 1 6 3 3 GLU HA H 4.195 0.003 1 7 3 3 GLU HB2 H 1.941 0.003 2 8 3 3 GLU HB3 H 2.077 0.003 2 9 3 3 GLU HG2 H 2.357 0.003 2 10 3 3 GLU HG3 H 2.357 0.003 2 11 4 4 ASP H H 8.149 0.003 1 12 4 4 ASP HA H 4.705 0.003 1 13 4 4 ASP HB2 H 2.804 0.003 2 14 4 4 ASP HB3 H 2.876 0.003 2 15 5 5 LEU H H 8.003 0.003 1 16 5 5 LEU HA H 4.510 0.003 1 17 5 5 LEU HB2 H 1.644 0.003 2 18 5 5 LEU HB3 H 1.826 0.003 2 19 5 5 LEU HG H 1.784 0.003 1 20 5 5 LEU HD1 H 0.984 0.003 2 21 5 5 LEU HD2 H 0.940 0.003 2 22 6 6 PRO HA H 4.326 0.003 1 23 6 6 PRO HB2 H 2.226 0.003 2 24 6 6 PRO HB3 H 1.854 0.003 2 25 6 6 PRO HG2 H 1.980 0.003 2 26 6 6 PRO HG3 H 2.105 0.003 2 27 6 6 PRO HD2 H 3.722 0.003 2 28 6 6 PRO HD3 H 3.776 0.003 2 29 7 7 ASN H H 8.013 0.003 1 30 7 7 ASN HA H 4.578 0.003 1 31 7 7 ASN HB2 H 2.765 0.003 2 32 7 7 ASN HB3 H 2.765 0.003 2 33 7 7 ASN HD21 H 6.996 0.003 2 34 7 7 ASN HD22 H 7.671 0.003 2 35 8 8 PHE H H 8.330 0.003 1 36 8 8 PHE HA H 4.296 0.003 1 37 8 8 PHE HB2 H 3.206 0.003 2 38 8 8 PHE HB3 H 3.206 0.003 2 39 9 9 GLY H H 8.614 0.003 1 40 9 9 GLY HA2 H 3.840 0.003 2 41 9 9 GLY HA3 H 3.840 0.003 2 42 10 10 HIS H H 8.085 0.003 1 43 10 10 HIS HA H 4.440 0.003 1 44 10 10 HIS HB2 H 3.360 0.003 2 45 10 10 HIS HB3 H 3.421 0.003 2 46 10 10 HIS HD2 H 7.443 0.003 1 47 10 10 HIS HE1 H 8.780 0.003 1 48 11 11 ILE H H 7.952 0.003 1 49 11 11 ILE HA H 3.697 0.003 1 50 11 11 ILE HB H 2.020 0.003 1 51 11 11 ILE HG12 H 1.178 0.003 2 52 11 11 ILE HG13 H 1.770 0.003 2 53 11 11 ILE HG2 H 0.910 0.003 1 54 11 11 ILE HD1 H 0.883 0.003 1 55 12 12 GLN H H 8.321 0.003 1 56 12 12 GLN HA H 4.135 0.003 1 57 12 12 GLN HB2 H 1.993 0.003 2 58 12 12 GLN HB3 H 1.993 0.003 2 59 12 12 GLN HG2 H 2.233 0.003 2 60 12 12 GLN HG3 H 2.233 0.003 2 61 12 12 GLN HE21 H 6.784 0.003 2 62 12 12 GLN HE22 H 7.258 0.003 2 63 13 13 VAL H H 8.013 0.003 1 64 13 13 VAL HA H 3.722 0.003 1 65 13 13 VAL HB H 2.207 0.003 1 66 13 13 VAL HG1 H 1.104 0.003 2 67 13 13 VAL HG2 H 1.013 0.003 2 68 14 14 LYS H H 7.795 0.003 1 69 14 14 LYS HA H 4.108 0.003 1 70 14 14 LYS HB2 H 1.970 0.003 2 71 14 14 LYS HB3 H 1.970 0.003 2 72 14 14 LYS HG2 H 1.440 0.003 2 73 14 14 LYS HG3 H 1.440 0.003 2 74 14 14 LYS HD2 H 1.668 0.003 2 75 14 14 LYS HD3 H 1.668 0.003 2 76 14 14 LYS HE2 H 2.905 0.003 2 77 14 14 LYS HE3 H 2.905 0.003 2 78 15 15 VAL H H 8.431 0.003 1 79 15 15 VAL HA H 3.652 0.003 1 80 15 15 VAL HB H 2.201 0.003 1 81 15 15 VAL HG1 H 1.045 0.003 2 82 15 15 VAL HG2 H 0.930 0.003 2 83 16 16 PHE H H 8.535 0.003 1 84 16 16 PHE HA H 4.267 0.003 1 85 16 16 PHE HB2 H 3.223 0.003 2 86 16 16 PHE HB3 H 3.223 0.003 2 87 16 16 PHE HD1 H 7.259 0.003 3 88 16 16 PHE HD2 H 7.259 0.003 3 89 17 17 ASN H H 8.746 0.003 1 90 17 17 ASN HA H 4.449 0.003 1 91 17 17 ASN HB2 H 2.781 0.003 2 92 17 17 ASN HB3 H 2.971 0.003 2 93 17 17 ASN HD21 H 7.020 0.003 2 94 17 17 ASN HD22 H 7.679 0.003 2 95 18 18 HIS H H 8.637 0.003 1 96 18 18 HIS HA H 4.480 0.003 1 97 18 18 HIS HB2 H 3.389 0.003 2 98 18 18 HIS HB3 H 3.450 0.003 2 99 18 18 HIS HD2 H 7.465 0.003 1 100 18 18 HIS HE1 H 8.786 0.003 1 101 19 19 GLY H H 8.694 0.003 1 102 19 19 GLY HA2 H 3.707 0.003 2 103 19 19 GLY HA3 H 3.918 0.003 2 104 20 20 GLU H H 8.327 0.003 1 105 20 20 GLU HA H 3.930 0.003 1 106 20 20 GLU HB2 H 2.187 0.003 2 107 20 20 GLU HB3 H 2.187 0.003 2 108 20 20 GLU HG2 H 2.277 0.003 2 109 20 20 GLU HG3 H 2.277 0.003 2 110 21 21 HIS H H 8.009 0.003 1 111 21 21 HIS HA H 4.449 0.003 1 112 21 21 HIS HB2 H 3.320 0.003 2 113 21 21 HIS HB3 H 3.320 0.003 2 114 21 21 HIS HD2 H 7.417 0.003 1 115 21 21 HIS HE1 H 8.761 0.003 1 116 22 22 ILE H H 7.817 0.003 1 117 22 22 ILE HA H 4.000 0.003 1 118 22 22 ILE HB H 1.850 0.003 1 119 22 22 ILE HG12 H 1.179 0.003 2 120 22 22 ILE HG13 H 1.366 0.003 2 121 22 22 ILE HG2 H 0.750 0.003 1 122 22 22 ILE HD1 H 0.755 0.003 1 123 23 23 HIS H H 7.997 0.003 1 124 23 23 HIS HA H 4.562 0.003 1 125 23 23 HIS HB2 H 3.109 0.003 2 126 23 23 HIS HB3 H 3.241 0.003 2 127 23 23 HIS HD2 H 7.351 0.003 1 128 23 23 HIS HE1 H 8.738 0.003 1 129 24 24 HIS H H 8.026 0.003 1 130 24 24 HIS HA H 4.619 0.003 1 131 24 24 HIS HB2 H 3.138 0.003 2 132 24 24 HIS HB3 H 3.352 0.003 2 133 24 24 HIS HD2 H 7.407 0.003 1 134 24 24 HIS HE1 H 8.760 0.003 1 stop_ save_