data_25529 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution Structure and Model Membrane Interaction Studies of the Peptide Hylin a1 from the Arboreal South American Frog Hypsiboas albopunctatus ; _BMRB_accession_number 25529 _BMRB_flat_file_name bmr25529.str _Entry_type original _Submission_date 2015-03-11 _Accession_date 2015-03-11 _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 Alves Eliane S.F. . 2 Oliveira Aline L. . 3 Alves Eliane S.F. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-29 update BMRB 'update entry citation' 2015-06-22 original author 'original release' stop_ _Original_release_date 2015-06-22 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Micelle Bound Structure and Model Membrane Interaction Studies of the Peptide Hylin a1 from the Arboreal South American Frog Hypsiboas albopunctatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26059694 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alves Eliane S.F. . 2 Junior Edson C. . 3 Cilli Eduardo M. . 4 Castro Mariana S. . 5 Fontes Wagner . . 6 Magalhaes Mariana T.Q. . 7 Liao Luciano M. . 8 Oliveira Aline L. . stop_ _Journal_abbreviation 'Protein Pept. Lett.' _Journal_volume 22 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 719 _Page_last 726 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'hylin a1' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $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 1867.386 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 18 _Mol_residue_sequence ; IFGAILPLALGALKNLIK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 ILE 2 2 PHE 3 3 GLY 4 4 ALA 5 5 ILE 6 6 LEU 7 7 PRO 8 8 LEU 9 9 ALA 10 10 LEU 11 11 GLY 12 12 ALA 13 13 LEU 14 14 LYS 15 15 ASN 16 16 LEU 17 17 ILE 18 18 LYS 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 _Strain $entity 'Spotted tree frog' 279985 Eukaryota Metazoa Hypsiboas albopunctatus '.Hypsiboas albopunctatus' 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 'obtained from a collaborator' . Hypsiboas albopunctatus . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1mM peptide, in 100 mM of SDS-d25 and 0.1 phosphate buffer solution (PBS) at pH 7.' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1 mM 'natural abundance' SDS-d25 100 mM [U-2H] D2O 10 % '[U-99% 2H]' H2O 90 % 'natural abundance' TMSP 1 mg/uL 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version 2.28 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _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_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Thornton' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _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_ save_2D_1H-1H_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _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 7 . 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 internal 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H NOESY' '2D 1H-1H COSY' 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 _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 ILE HA H 3.8400 0.0000 1 2 1 1 ILE HB H 1.8000 0.0000 1 3 1 1 ILE HG12 H 1.2800 0.0000 1 4 1 1 ILE HD1 H 0.7800 0.0000 1 5 1 1 ILE H H 8.3400 0.0000 1 6 2 2 PHE H H 8.3400 0.0000 1 7 2 2 PHE HA H 4.6200 0.0000 1 8 2 2 PHE HB2 H 3.3300 0.0000 1 9 2 2 PHE HD2 H 7.2700 0.0000 1 10 3 3 GLY H H 8.3500 0.0000 1 11 3 3 GLY HA2 H 4.0100 0.0000 1 12 3 3 GLY HA3 H 3.9100 0.0000 1 13 4 4 ALA H H 8.1000 0.0000 1 14 4 4 ALA HA H 4.3800 0.0000 1 15 4 4 ALA HB H 1.4800 0.0000 1 16 5 5 ILE H H 7.9200 0.0000 1 17 5 5 ILE HA H 4.0800 0.0000 1 18 5 5 ILE HB H 2.0600 0.0000 1 19 5 5 ILE HG12 H 0.9500 0.0000 1 20 5 5 ILE HD1 H 0.9500 0.0000 1 21 6 6 LEU H H 8.1900 0.0000 1 22 6 6 LEU HA H 4.2500 0.0000 1 23 6 6 LEU HB2 H 1.7700 0.0000 1 24 6 6 LEU HG H 1.6100 0.0000 1 25 6 6 LEU HD1 H 0.9100 0.0000 1 26 6 6 LEU HD2 H 0.9100 0.0000 1 27 7 7 PRO HA H 4.2800 0.0000 1 28 7 7 PRO HB2 H 2.3800 0.0000 1 29 7 7 PRO HG2 H 2.0900 0.0000 1 30 7 7 PRO HD2 H 3.6300 0.0000 1 31 8 8 LEU H H 7.1100 0.0000 1 32 8 8 LEU HA H 4.1900 0.0000 1 33 8 8 LEU HB2 H 1.6800 0.0000 1 34 8 8 LEU HD1 H 0.9300 0.0000 1 35 8 8 LEU HD2 H 0.8900 0.0000 1 36 9 9 ALA H H 8.4300 0.0000 1 37 9 9 ALA HA H 4.0600 0.0000 1 38 9 9 ALA HB H 1.4800 0.0000 1 39 10 10 LEU H H 8.5700 0.0000 1 40 10 10 LEU HA H 4.0500 0.0000 1 41 10 10 LEU HB2 H 1.7400 0.0000 1 42 10 10 LEU HG H 1.6800 0.0000 1 43 10 10 LEU HD1 H 0.8200 0.0000 1 44 10 10 LEU HD2 H 0.8700 0.0000 1 45 11 11 GLY H H 7.9900 0.0000 1 46 11 11 GLY HA2 H 3.9400 0.0000 1 47 11 11 GLY HA3 H 3.7800 0.0000 1 48 12 12 ALA H H 7.8600 0.0000 1 49 12 12 ALA HA H 4.3000 0.0000 1 50 12 12 ALA HB H 1.5300 0.0000 1 51 13 13 LEU H H 8.2800 0.0000 1 52 13 13 LEU HA H 4.0700 0.0000 1 53 13 13 LEU HB2 H 1.8200 0.0000 1 54 13 13 LEU HD1 H 0.9200 0.0000 1 55 13 13 LEU HD2 H 0.9900 0.0000 1 56 14 14 LYS H H 8.3400 0.0000 1 57 14 14 LYS HA H 3.8600 0.0000 1 58 14 14 LYS HB2 H 1.8900 0.0000 1 59 14 14 LYS HG2 H 1.3800 0.0000 1 60 14 14 LYS HD2 H 1.6800 0.0000 1 61 14 14 LYS HE2 H 2.9200 0.0000 1 62 14 14 LYS HZ H 7.4900 0.0000 1 63 15 15 ASN H H 7.7200 0.0000 1 64 15 15 ASN HA H 4.4900 0.0000 1 65 15 15 ASN HB2 H 2.9300 0.0000 1 66 15 15 ASN HD21 H 7.6200 0.0000 1 67 15 15 ASN HD22 H 6.8500 0.0000 1 68 16 16 LEU H H 7.9700 0.0000 1 69 16 16 LEU HA H 4.1900 0.0000 1 70 16 16 LEU HB2 H 1.6900 0.0000 1 71 16 16 LEU HG H 1.6800 0.0000 1 72 16 16 LEU HD1 H 0.7890 0.0000 1 73 16 16 LEU HD2 H 0.9000 0.0000 1 74 17 17 ILE H H 7.8400 0.0000 1 75 17 17 ILE HA H 3.9400 0.0000 1 76 17 17 ILE HB H 1.9500 0.0000 1 77 17 17 ILE HG12 H 0.9300 0.0000 1 78 17 17 ILE HG2 H 1.4800 0.0000 1 79 17 17 ILE HD1 H 0.8600 0.0000 1 80 18 18 LYS H H 7.9700 0.0000 1 81 18 18 LYS HA H 4.2300 0.0000 1 82 18 18 LYS HB2 H 1.8700 0.0000 1 83 18 18 LYS HG2 H 1.4900 0.0000 1 84 18 18 LYS HE2 H 3.0000 0.0000 1 85 18 18 LYS HZ H 7.4400 0.0000 1 stop_ save_