data_27357 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; AC12 peptide from Hypsiboas raniceps ; _BMRB_accession_number 27357 _BMRB_flat_file_name bmr27357.str _Entry_type original _Submission_date 2018-01-11 _Accession_date 2018-01-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of the AC12 peptide from Hypsiboas raniceps' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Popov Claudia S.F.C. . 2 Magalhaes Beatriz S. . 3 Goodfellow Brian J. . 4 Pereira Pedro J.B. . 5 Rodrigues Joao E. . 6 Rezende Taia M.B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-19 update BMRB 'update entry citation' 2019-01-07 original author 'original release' stop_ _Original_release_date 2018-01-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Host-defense peptides AC12, DK16 and RC11 with immunomodulatory activity isolated from Hypsiboas raniceps skin secretion ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30610885 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Popov Claudia S.F.C. . 2 Magalhaes Beatriz S. . 3 Goodfellow Brian J. . 4 Bocca Anamelia L. . 5 Pereira David M. . 6 Andrade Paula B. . 7 Valentao Patricia . . 8 Pereira Pedro J.B. . 9 Rodrigues Joao E. . 10 Veloso Paulo H.H. Jr. 11 Rezende Taia M.B. . stop_ _Journal_abbreviation Peptides _Journal_volume 113 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 11 _Page_last 21 _Year 2019 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AC12 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label AC12 $Peptide_AC12 stop_ _System_molecular_weight 1344 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Anti-inflammatory peptide' 'Immunomodulatory peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Peptide_AC12 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Peptide_AC12 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' loop_ _Biological_function 'Anti-inflammatory peptide' 'Immunomodulatory peptide' stop_ _Details Peptide ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; ACFLTRLGTYVC ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 CYS 3 PHE 4 LEU 5 THR 6 ARG 7 LEU 8 GLY 9 THR 10 TYR 11 VAL 12 CYS 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 $Peptide_AC12 'Chaco treefrog' 192750 Eukaryota Metazoa Hypsiboas raniceps 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 $Peptide_AC12 'chemical synthesis' . Hypsiboas raniceps . . 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 $Peptide_AC12 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 3.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRFAM-Sparky _Saveframe_category software _Name NMRFAM-Sparky _Version 1.412 loop_ _Vendor _Address _Electronic_address Goddard . . 'NMRFAM, Lee, W et. al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _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_ROESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _Sample_label $sample_1 save_ save_2D_1H-1H_ROESY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H ROESY' _BMRB_pulse_sequence_accession_number . _Details '200ms mix, 1k x 512, D1 1s' save_ save_2D_1H-1H_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _BMRB_pulse_sequence_accession_number . _Details '90ms mix, 1k x 512, D1 1s' save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4 . 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 . . . 1.000000000 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_ _Software_label $NMRFAM-Sparky stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '2D 1H-1H ROESY' 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 AC12 _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 ALA H H 7.999 0.02 1 2 1 1 ALA HA H 4.029 0.02 1 3 1 1 ALA HB H 0.800 0.02 1 4 2 2 CYS H H 8.572 0.02 1 5 2 2 CYS HA H 5.338 0.02 1 6 2 2 CYS HB2 H 2.946 0.02 . 7 2 2 CYS HB3 H 2.405 0.02 . 8 3 3 PHE H H 8.717 0.02 1 9 3 3 PHE HA H 4.826 0.02 1 10 3 3 PHE HB2 H 3.035 0.02 . 11 3 3 PHE HB3 H 2.919 0.02 . 12 3 3 PHE HD1 H 7.047 0.02 . 13 3 3 PHE HD2 H 7.047 0.02 . 14 3 3 PHE HE1 H 7.189 0.02 . 15 3 3 PHE HE2 H 7.189 0.02 . 16 3 3 PHE HZ H 7.467 0.02 1 17 4 4 LEU H H 8.352 0.02 1 18 4 4 LEU HA H 4.425 0.02 1 19 4 4 LEU HB2 H 1.260 0.02 . 20 4 4 LEU HB3 H 1.518 0.02 . 21 4 4 LEU HG H 1.402 0.02 1 22 4 4 LEU HD1 H 0.419 0.02 . 23 4 4 LEU HD2 H 0.609 0.02 . 24 5 5 THR H H 8.816 0.02 1 25 5 5 THR HA H 4.521 0.02 1 26 5 5 THR HB H 4.522 0.02 1 27 5 5 THR HG2 H 1.218 0.02 1 28 6 6 ARG H H 8.899 0.02 1 29 6 6 ARG HA H 4.123 0.02 1 30 6 6 ARG HB2 H 1.844 0.02 . 31 6 6 ARG HB3 H 1.844 0.02 . 32 6 6 ARG HG2 H 1.621 0.02 . 33 6 6 ARG HG3 H 1.621 0.02 . 34 6 6 ARG HD2 H 3.161 0.02 . 35 6 6 ARG HD3 H 3.161 0.02 . 36 6 6 ARG HE H 7.713 0.02 1 37 7 7 LEU H H 7.457 0.02 1 38 7 7 LEU HA H 4.300 0.02 1 39 7 7 LEU HB2 H 1.550 0.02 . 40 7 7 LEU HB3 H 1.550 0.02 . 41 7 7 LEU HG H 1.634 0.02 1 42 7 7 LEU HD1 H 0.784 0.02 . 43 7 7 LEU HD2 H 0.840 0.02 . 44 8 8 GLY H H 7.935 0.02 1 45 8 8 GLY HA2 H 3.498 0.02 . 46 8 8 GLY HA3 H 4.108 0.02 . 47 9 9 THR H H 7.007 0.02 1 48 9 9 THR HA H 4.364 0.02 1 49 9 9 THR HB H 4.105 0.02 1 50 9 9 THR HG2 H 1.004 0.02 1 51 10 10 TYR H H 8.694 0.02 1 52 10 10 TYR HA H 5.070 0.02 1 53 10 10 TYR HB2 H 2.694 0.02 . 54 10 10 TYR HB3 H 2.694 0.02 . 55 10 10 TYR HD1 H 6.813 0.02 . 56 10 10 TYR HD2 H 6.813 0.02 . 57 10 10 TYR HE1 H 6.646 0.02 . 58 10 10 TYR HE2 H 6.646 0.02 . 59 11 11 VAL H H 8.777 0.02 1 60 11 11 VAL HA H 4.201 0.02 1 61 11 11 VAL HB H 1.564 0.02 1 62 11 11 VAL HG1 H 0.708 0.02 . 63 11 11 VAL HG2 H 0.782 0.02 . 64 12 12 CYS H H 8.648 0.02 1 65 12 12 CYS HA H 5.123 0.02 1 66 12 12 CYS HB2 H 2.853 0.02 . 67 12 12 CYS HB3 H 2.981 0.02 . stop_ save_