data_50463 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; L-Phenylseptin ; _BMRB_accession_number 50463 _BMRB_flat_file_name bmr50463.str _Entry_type original _Submission_date 2020-09-06 _Accession_date 2020-09-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'L-Phenylseptin isoleted in a proteomic based approach from Hypsiboas punctatus' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Magalhaes' Mariana . . 2 Barbosa Eder . . 3 Prates Maura . . 4 Verly Rodrigo . . 5 Munhoz Victor . . 6 Araujo Ivan . . 7 Bloch Carlos . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 93 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-10-07 original BMRB . stop_ _Original_release_date 2020-09-07 save_ ############################# # Citation for this entry # ############################# save_citations_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Conformational and functional effects induced by D- and L-amino acid epimerization on a single gene encoded peptide from the skin secretion of Hypsiboas punctatus ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23565145 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 'de Magalhaes' Mariana T. . 2 Barbosa Eder A. . 3 Prates Maura V. . 4 Verly Rodrigo M. . 5 Munhoz 'Victor Hugo' H. . 6 'de Araujo' Ivan E. . 7 Bloch Carlos . Jr stop_ _Journal_abbreviation 'PLoS ONE' _Journal_name_full 'PloS one' _Journal_volume 8 _Journal_issue 4 _Journal_ISSN 1932-6203 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first e59255 _Page_last e59255 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly_1 _Saveframe_category molecular_system _Mol_system_name L-Phenylseptin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label L-Phenylseptin $entity_1 stop_ _System_molecular_weight . _System_physical_state folded _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 1954.20 _Mol_thiol_state 'not present' _Details 'C-terminal amidation' ############################## # Polymer residue sequence # ############################## _Residue_count 19 _Mol_residue_sequence ; FFFDTLKNLAGKVIGALTX ; loop_ _Residue_seq_code _Residue_label 1 PHE 2 PHE 3 PHE 4 ASP 5 THR 6 LEU 7 LYS 8 ASN 9 LEU 10 ALA 11 GLY 12 LYS 13 VAL 14 ILE 15 GLY 16 ALA 17 LEU 18 THR 19 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_1 _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 'polka-dot treefrog' 2499473 Eukaryota Metazoa Boana punctata 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM 'natural abundance' 'sodium phosphate' 300 mM 'natural abundance' DSS 3 % 'natural abundance' D2O 40 % 'natural abundance' TFE 60 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.17 loop_ _Task 'structure solution' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRView _Version 5.0.3 loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details . save_ save_software_4 _Saveframe_category software _Name TALOS+ _Version . loop_ _Task 'geometry optimization' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name QUEEN _Version . loop_ _Task 'geometry optimization' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _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-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 pH 6 . pH pressure 1 . atm temperature 393 . 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 H 1 'methyl protons' ppm 0 external direct . . . 1 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_ _Software_label $software_2 $software_3 $software_4 $software_5 stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '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 L-Phenylseptin _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 PHE HA H 4.247 0.000 1 2 1 1 PHE HB2 H 3.119 0.000 2 3 1 1 PHE HB3 H 2.955 0.000 2 4 1 1 PHE HD1 H 7.405 0.005 1 5 1 1 PHE HD2 H 7.405 0.005 1 6 1 1 PHE HE1 H 7.296 0.002 1 7 1 1 PHE HE2 H 7.296 0.002 1 8 2 2 PHE H H 7.868 0.004 1 9 2 2 PHE HA H 4.525 0.003 1 10 2 2 PHE HB2 H 2.854 0.003 1 11 2 2 PHE HD1 H 7.331 0.003 1 12 2 2 PHE HD2 H 7.331 0.003 1 13 2 2 PHE HE1 H 7.149 0.000 1 14 2 2 PHE HE2 H 7.149 0.000 1 15 3 3 PHE H H 8.505 0.004 1 16 3 3 PHE HA H 4.495 0.004 1 17 3 3 PHE HB2 H 3.061 0.001 2 18 3 3 PHE HB3 H 2.991 0.003 2 19 3 3 PHE HD1 H 7.303 0.006 1 20 3 3 PHE HD2 H 7.303 0.006 1 21 3 3 PHE HE1 H 7.064 0.004 1 22 3 3 PHE HE2 H 7.064 0.004 1 23 4 4 ASP H H 7.276 0.005 1 24 4 4 ASP HA H 4.298 0.001 1 25 4 4 ASP HB2 H 3.023 0.009 2 26 4 4 ASP HB3 H 3.011 0.009 2 27 5 5 THR H H 7.777 0.008 1 28 5 5 THR HA H 4.225 0.003 1 29 5 5 THR HB H 4.047 0.003 1 30 5 5 THR HG2 H 1.260 0.001 1 31 6 6 LEU H H 7.806 0.001 1 32 6 6 LEU HA H 4.105 0.007 1 33 6 6 LEU HB2 H 1.640 0.004 1 34 6 6 LEU HD1 H 0.886 0.014 2 35 6 6 LEU HD2 H 0.922 0.021 2 36 7 7 LYS H H 7.867 0.005 1 37 7 7 LYS HA H 3.975 0.003 1 38 7 7 LYS HB2 H 1.843 0.003 1 39 7 7 LYS HG2 H 1.428 0.006 1 40 7 7 LYS HD2 H 1.531 0.005 1 41 8 8 ASN H H 7.885 0.003 1 42 8 8 ASN HA H 4.534 0.006 1 43 8 8 ASN HB2 H 2.938 0.003 2 44 8 8 ASN HB3 H 2.829 0.005 2 45 8 8 ASN HD21 H 7.413 0.003 1 46 8 8 ASN HD22 H 6.774 0.002 1 47 9 9 LEU H H 8.133 0.004 1 48 9 9 LEU HA H 4.167 0.003 1 49 9 9 LEU HB2 H 1.787 0.007 2 50 9 9 LEU HB3 H 1.753 0.012 2 51 9 9 LEU HG H 1.721 0.005 1 52 9 9 LEU HD1 H 0.900 0.005 1 53 10 10 ALA H H 8.517 0.003 1 54 10 10 ALA HA H 4.034 0.002 1 55 10 10 ALA HB H 1.465 0.002 1 56 11 11 GLY H H 8.020 0.002 1 57 11 11 GLY HA2 H 3.815 0.003 2 58 11 11 GLY HA3 H 3.930 0.006 2 59 12 12 LYS H H 7.810 0.003 1 60 12 12 LYS HA H 4.189 0.004 1 61 12 12 LYS HB2 H 2.140 0.003 2 62 12 12 LYS HB3 H 1.999 0.001 2 63 12 12 LYS HG2 H 1.531 0.003 1 64 12 12 LYS HD2 H 1.708 0.005 2 65 12 12 LYS HD3 H 1.628 0.004 2 66 13 13 VAL H H 8.155 0.004 1 67 13 13 VAL HA H 3.685 0.003 1 68 13 13 VAL HB H 2.217 0.004 1 69 13 13 VAL HG1 H 1.038 0.002 2 70 13 13 VAL HG2 H 0.949 0.004 2 71 14 14 ILE H H 8.656 0.003 1 72 14 14 ILE HA H 3.760 0.003 1 73 14 14 ILE HB H 1.907 0.003 1 74 14 14 ILE HG12 H 1.209 0.003 2 75 14 14 ILE HG13 H 1.742 0.002 2 76 14 14 ILE HG2 H 0.919 0.004 1 77 14 14 ILE HD1 H 0.830 0.007 1 78 15 15 GLY H H 8.197 0.009 1 79 15 15 GLY HA2 H 3.784 0.003 2 80 15 15 GLY HA3 H 3.886 0.004 2 81 16 16 ALA H H 7.937 0.004 1 82 16 16 ALA HA H 4.242 0.001 1 83 16 16 ALA HB H 1.574 0.003 1 84 17 17 LEU H H 8.298 0.004 1 85 17 17 LEU HA H 4.241 0.002 1 86 17 17 LEU HB2 H 1.918 0.008 1 87 17 17 LEU HG H 1.579 0.003 1 88 17 17 LEU HD1 H 0.871 0.004 1 89 18 18 THR H H 7.841 0.002 1 90 18 18 THR HA H 4.352 0.021 1 91 18 18 THR HB H 4.337 0.018 1 92 18 18 THR HG2 H 1.288 0.003 1 93 19 19 NH2 HN1 H 7.124 0.001 1 stop_ save_