data_30449 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; HRFLRH peptide NMR structure in the presence of Zn(II) ; _BMRB_accession_number 30449 _BMRB_flat_file_name bmr30449.str _Entry_type original _Submission_date 2018-04-03 _Accession_date 2018-04-03 _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 Pires D. A.T. . 2 Arake L. M.R. . 3 Silva L. P. . 4 Lopez-Castillo A. . . 5 Prates M. V. . 6 Nascimento C. J. . 7 'Bloch Jr' C. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 44 "13C chemical shifts" 28 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-05-03 update BMRB 'update entry citation' 2018-06-26 original author 'original release' stop_ _Original_release_date 2018-05-21 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; A Previously Undescribed Hexapeptide His-Arg-Phe-Leu-Arg-His-NH2 From Amphibian Skin Secretion shows CO2 and Metal Biding Affinities ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 29933027 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pires D. A.T. . 2 Arake L. M.R. . 3 Silva L. P. . 4 Lopez-Castillo A. . . 5 Prates M. V. . 6 Nascimento C. J. . 7 'Bloch Jr' C. . . stop_ _Journal_abbreviation Peptides _Journal_volume 106 _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 37 _Page_last 44 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Hexapeptide HRFLRH' _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 entity_1 _Molecular_mass 867.036 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 7 _Mol_residue_sequence ; HRFLRHX ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 ARG 3 PHE 4 LEU 5 ARG 6 HIS 7 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### 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 'Mato Grosso leaf frog' 536631 Eukaryota Metazoa Phyllomedusa centralis 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 '2 mM [U-13C] hexapeptide HRFLRH, 2 mM Zn(II), 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM [U-13C] Zn(II) 2 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement 'structure calculation' stop_ _Details . save_ save_software_2 _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_software_3 _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AvanceIII _Field_strength 800 _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-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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' 2 . mM pH 4.2 . pH pressure 1 . atm temperature 298 . 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 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal 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 1H-1H TOCSY' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '2D 1H-1H NOESY' 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 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 1 1 HIS HA H 4.233 . . 2 1 1 HIS HB2 H 3.227 . . 3 1 1 HIS HB3 H 3.227 . . 4 1 1 HIS HD2 H 7.110 . . 5 1 1 HIS HE1 H 8.399 . . 6 1 1 HIS CA C 55.381 . . 7 1 1 HIS CB C 29.240 . . 8 1 1 HIS CD2 C 121.007 . . 9 1 1 HIS CE1 C 137.585 . . 10 2 2 ARG HA H 4.363 . . 11 2 2 ARG HB2 H 1.705 . . 12 2 2 ARG HB3 H 1.705 . . 13 2 2 ARG HG2 H 1.571 . . 14 2 2 ARG HG3 H 1.508 . . 15 2 2 ARG HD2 H 3.161 . . 16 2 2 ARG HD3 H 3.161 . . 17 2 2 ARG HE H 7.135 . . 18 2 2 ARG CA C 56.117 . . 19 2 2 ARG CB C 31.078 . . 20 2 2 ARG CG C 27.233 . . 21 2 2 ARG CD C 43.621 . . 22 3 3 PHE H H 8.611 . . 23 3 3 PHE HA H 4.644 . . 24 3 3 PHE HB2 H 3.077 . . 25 3 3 PHE HB3 H 3.012 . . 26 3 3 PHE HD1 H 7.268 . . 27 3 3 PHE HD2 H 7.268 . . 28 3 3 PHE HE1 H 7.268 . . 29 3 3 PHE HE2 H 7.268 . . 30 3 3 PHE HZ H 7.336 . . 31 3 3 PHE CA C 54.939 . . 32 3 3 PHE CB C 39.866 . . 33 3 3 PHE CD1 C 131.793 . . 34 3 3 PHE CD2 C 131.793 . . 35 3 3 PHE CE1 C 129.909 . . 36 3 3 PHE CE2 C 129.909 . . 37 3 3 PHE CZ C 131.343 . . 38 4 4 LEU H H 8.263 . . 39 4 4 LEU HA H 4.343 . . 40 4 4 LEU HB2 H 1.476 . . 41 4 4 LEU HB3 H 1.476 . . 42 4 4 LEU HG H 1.530 . . 43 4 4 LEU HD1 H 0.819 . . 44 4 4 LEU HD2 H 0.865 . . 45 4 4 LEU CA C 54.807 . . 46 4 4 LEU CB C 42.980 . . 47 4 4 LEU CG C 26.776 . . 48 4 4 LEU CD1 C 23.619 . . 49 4 4 LEU CD2 C 24.867 . . 50 5 5 ARG H H 8.292 . . 51 5 5 ARG HA H 4.229 . . 52 5 5 ARG HB2 H 1.785 . . 53 5 5 ARG HB3 H 1.723 . . 54 5 5 ARG HG2 H 1.613 . . 55 5 5 ARG HG3 H 1.571 . . 56 5 5 ARG HD2 H 3.202 . . 57 5 5 ARG HD3 H 3.202 . . 58 5 5 ARG HE H 7.194 . . 59 5 5 ARG CA C 55.381 . . 60 5 5 ARG CB C 31.110 . . 61 5 5 ARG CG C 27.338 . . 62 5 5 ARG CD C 43.452 . . 63 6 6 HIS H H 8.559 . . 64 6 6 HIS HA H 4.663 . . 65 6 6 HIS HB2 H 3.247 . . 66 6 6 HIS HB3 H 3.162 . . 67 6 6 HIS HD2 H 7.306 . . 68 6 6 HIS HE1 H 8.583 . . 69 6 6 HIS CA C 57.491 . . 70 6 6 HIS CB C 29.853 . . 71 6 6 HIS CD2 C 120.063 . . 72 6 6 HIS CE1 C 136.453 . . stop_ save_