data_30792 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Peptide from stony coral Heliofungia actiniformis: Hact-1 ; _BMRB_accession_number 30792 _BMRB_flat_file_name bmr30792.str _Entry_type original _Submission_date 2020-09-08 _Accession_date 2020-09-08 _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 Daly N. L. . 2 Schmidt C. A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 62 "13C chemical shifts" 25 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-11-20 original BMRB . stop_ _Original_release_date 2020-10-05 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Identification and Characterization of a Peptide from the Stony Coral Heliofungia actiniformis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 33166137 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schmidt Casey A. . 2 Wilson David T. . 3 Cooke Ira . . 4 Potriquet Jeremy . . 5 Tungatt Katie . . 6 Muruganandah Visai . . 7 Boote Chloe . . 8 Kuek Felicity . . 9 Miles John J. . 10 Kupz Andreas . . 11 Ryan Stephanie . . 12 Loukas Alex . . 13 Bansal Paramjit S. . 14 Takjoo Rozita . . 15 Miller David J. . 16 Peigneur Steve . . 17 Tytgat Jan . . 18 Daly Norelle L. . stop_ _Journal_abbreviation 'J. Nat. Prod.' _Journal_name_full 'Journal of natural products' _Journal_volume . _Journal_issue . _Journal_ISSN 1520-6025 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year 2020 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'GLY-CYS-HIS-TYR-THR-PRO-PHE-GLY-LEU-ILE-CYS-PHE peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label unit_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 entity_1 _Molecular_mass 1358.607 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; GCHYTPFGLICF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 CYS 3 HIS 4 TYR 5 THR 6 PRO 7 PHE 8 GLY 9 LEU 10 ILE 11 CYS 12 PHE 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 'stony corals' 75303 Eukaryota Metazoa Heliofungia actiniformis stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _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 '0.5 mM Hact-1, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name TopSpin _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . 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 . 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_ save_2D_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _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 'ionic strength' 1 . mM pH 4 . pH pressure 1 . atm temperature 290 . 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 C 13 'methyl protons' ppm 0.000 external indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.000 external direct . . . 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 TOCSY' '2D NOESY' '2D COSY' '2D 1H-15N HSQC' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name unit_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 1 1 GLY HA2 H 3.844301034 0 1 2 1 1 GLY HA3 H 3.89891087 0 1 3 2 2 CYS H H 8.885264312 0.0005437817951 1 4 2 2 CYS HA H 5.512127531 0.001294304037 1 5 2 2 CYS HB2 H 3.004288172 0 1 6 2 2 CYS HB3 H 2.564235145 0 1 7 2 2 CYS CA C 56.05038041 0 1 8 3 3 HIS H H 9.062872565 0.0005584084169 1 9 3 3 HIS HA H 4.893141559 0.007118433765 1 10 3 3 HIS HB2 H 3.28510702 0.0004082980142 1 11 3 3 HIS HB3 H 3.206459219 0.0002740098096 1 12 3 3 HIS HD2 H 7.157327628 0 1 13 3 3 HIS HE1 H 8.545707403 0 1 14 3 3 HIS CA C 54.46509284 0 1 15 3 3 HIS CB C 31.0613568 0.02479065883 1 16 4 4 TYR H H 9.128593919 0.0004118927991 1 17 4 4 TYR HA H 4.438279469 0 1 18 4 4 TYR HB2 H 2.946228543 0.001080291178 1 19 4 4 TYR HB3 H 2.946228543 0.001080291178 1 20 4 4 TYR HD1 H 7.08879468 0 1 21 4 4 TYR HD2 H 7.08879468 0 1 22 4 4 TYR HE1 H 6.784023504 0 1 23 4 4 TYR HE2 H 6.784023504 0 1 24 4 4 TYR CB C 38.91385961 0 1 25 5 5 THR H H 7.6318626 0.0006806357294 1 26 5 5 THR HA H 4.977661289 1.581815639e-05 1 27 5 5 THR HB H 4.599460636 0.001907735163 1 28 5 5 THR HG2 H 1.24360708 0.001875878798 1 29 5 5 THR CA C 59.92798033 0 1 30 5 5 THR CB C 70.85087728 0 1 31 5 5 THR CG2 C 21.71018812 0 1 32 6 6 PRO HA H 4.286175247 0.003089647044 1 33 6 6 PRO HB2 H 2.216963475 0.0004798893095 1 34 6 6 PRO HB3 H 1.115865333 0.001804087462 1 35 6 6 PRO HG2 H 1.894186427 0.0193077575 1 36 6 6 PRO HG3 H 1.917625127 0 1 37 6 6 PRO HD2 H 3.631325332 0.002371673351 1 38 6 6 PRO HD3 H 3.892776776 0.0009818901637 1 39 6 6 PRO CA C 64.58585551 0 1 40 6 6 PRO CB C 31.84726524 0 1 41 7 7 PHE H H 7.604227228 0.0005714824212 1 42 7 7 PHE HA H 4.692508588 0.001626362822 1 43 7 7 PHE HB2 H 3.387743398 0.001328960259 1 44 7 7 PHE HB3 H 2.667514718 0.002282087993 1 45 7 7 PHE HD1 H 7.22212235 0.001268280649 1 46 7 7 PHE HD2 H 7.22212235 0.001268280649 1 47 7 7 PHE CA C 56.51017945 0 1 48 7 7 PHE CB C 38.98852204 0.0395834412 1 49 8 8 GLY H H 7.590651582 1.809862429e-06 1 50 8 8 GLY HA2 H 3.803653569 0 1 51 8 8 GLY HA3 H 4.523674145 0.0003222421528 1 52 8 8 GLY CA C 43.78136933 0 1 53 9 9 LEU H H 8.668117104 0.0008258612837 1 54 9 9 LEU HA H 4.312311887 0.0006621347407 1 55 9 9 LEU HB2 H 1.633526109 0 1 56 9 9 LEU HB3 H 1.631484256 0.002041852479 1 57 9 9 LEU HG H 1.318156954 0.00327874419 1 58 9 9 LEU HD1 H 0.3773753739 0.004626978949 1 59 9 9 LEU HD2 H 0.7376999319 0.0001951926687 1 60 9 9 LEU CA C 55.26826631 0 1 61 9 9 LEU CB C 42.73682042 0 1 62 9 9 LEU CG C 26.51414659 0 1 63 9 9 LEU CD1 C 24.95208013 0 1 64 9 9 LEU CD2 C 24.95208013 0 1 65 10 10 ILE H H 8.619238296 0.0008385319294 1 66 10 10 ILE HA H 4.441321654 3.649897614e-05 1 67 10 10 ILE HB H 1.625547889 0.0009460283269 1 68 10 10 ILE HG12 H 1.398072166 0.004076485457 1 69 10 10 ILE HG13 H 1.223651647 0.002904513262 1 70 10 10 ILE HG2 H 0.8032132462 0.002256797191 1 71 10 10 ILE HD1 H 0.7764001966 0 1 72 10 10 ILE CA C 59.96588554 0 1 73 10 10 ILE CB C 39.66381167 0 1 74 10 10 ILE CG1 C 27.1691076 0.003195750948 1 75 10 10 ILE CG2 C 17.42905916 0 1 76 11 11 CYS H H 8.811639005 3.971995569e-05 1 77 11 11 CYS HA H 5.217386402 0.0006903692202 1 78 11 11 CYS HB2 H 2.930827733 0.001530212664 1 79 11 11 CYS HB3 H 2.929297521 0 1 80 11 11 CYS CA C 55.27157583 0 1 81 11 11 CYS CB C 46.65354355 0 1 82 12 12 PHE H H 8.061565027 0.0007001973138 1 83 12 12 PHE HA H 4.628647179 0.0009184025772 1 84 12 12 PHE HB2 H 3.195439641 0.002081109267 1 85 12 12 PHE HB3 H 3.098308881 0.003468487898 1 86 12 12 PHE CA C 58.32509972 0 1 87 12 12 PHE CB C 40.38150865 0.009407508258 1 stop_ save_