data_25898 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 3D Structure of Decoralin-NH2 by Solution NMR ; _BMRB_accession_number 25898 _BMRB_flat_file_name bmr25898.str _Entry_type original _Submission_date 2015-11-12 _Accession_date 2015-11-12 _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 Fadel Valmir . . 2 Cabrera Marcia PS . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-11-14 original BMRB . stop_ _Original_release_date 2016-11-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Prospecting Structural Determinants of Peptide Membrane Interaction Using Molecular Dynamics Simulations and Multivariate Data Analyses: a Study with Leishmanicidal Peptides ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Guerra Mirian E.R. . 2 Baldissera Gisele . . 3 Honorio Kathia M. . 4 Fadel Valmir . . 5 Ruggiero Jose R. . 6 Cabrera Marcia P.S. . stop_ _Journal_abbreviation 'PLOS One' _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Decoralin-NH2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Decoralin-NH2 $Decoralin-NH2 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_Decoralin-NH2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Decoralin-NH2 _Molecular_mass 1256.614 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 12 _Mol_residue_sequence ; SLLSLIRKLITX ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 SER 2 2 LEU 3 3 LEU 4 4 SER 5 5 LEU 6 6 ILE 7 7 ARG 8 8 LYS 9 9 LEU 10 10 ILE 11 11 THR 12 12 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 _Details $Decoralin-NH2 wasps 531920 Eukaryota Metazoa Oreumenes decoratus 'C-terminal amidated form of the wild type peptide' 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 $Decoralin-NH2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '65/30/5 Water/TFE/D20, pH5.0, 298K' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Decoralin-NH2 2.65 mM 'natural abundance' H2O 65 % 'natural abundance' TFE 30 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_UNIO_10 _Saveframe_category software _Name UNIO_10 _Version 2.0.2 loop_ _Vendor _Address _Electronic_address Herrmann . http://perso.ens-lyon.fr/torsten.herrmann/Herrmann/Software.html stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_3 _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 5.0 . 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_ _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 $chemical_shift_reference_1 _Mol_system_component_name Decoralin-NH2 _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 SER HA H 4.379 0.020 1 2 1 1 SER HB2 H 4.146 0.020 1 3 1 1 SER HB3 H 4.146 0.020 1 4 2 2 LEU H H 8.923 0.020 1 5 2 2 LEU HA H 4.341 0.020 1 6 2 2 LEU HB2 H 1.772 0.020 1 7 2 2 LEU HB3 H 1.772 0.020 1 8 2 2 LEU HD1 H 1.061 0.020 1 9 2 2 LEU HD2 H 1.061 0.020 1 10 3 3 LEU H H 7.833 0.020 1 11 3 3 LEU HA H 4.162 0.020 1 12 3 3 LEU HB2 H 1.721 0.020 1 13 3 3 LEU HB3 H 1.721 0.020 1 14 3 3 LEU HD1 H 0.962 0.020 1 15 3 3 LEU HD2 H 0.962 0.020 1 16 4 4 SER H H 7.825 0.020 1 17 4 4 SER HA H 4.209 0.020 1 18 4 4 SER HB2 H 4.093 0.020 1 19 4 4 SER HB3 H 4.093 0.020 1 20 5 5 LEU H H 7.650 0.020 1 21 5 5 LEU HA H 4.275 0.020 1 22 5 5 LEU HB2 H 2.065 0.020 2 23 5 5 LEU HB3 H 1.788 0.020 2 24 5 5 LEU HD1 H 1.010 0.020 1 25 5 5 LEU HD2 H 1.010 0.020 1 26 6 6 ILE H H 8.328 0.020 1 27 6 6 ILE HA H 3.740 0.020 1 28 6 6 ILE HB H 2.030 0.020 1 29 6 6 ILE HG12 H 1.790 0.020 2 30 6 6 ILE HG13 H 1.303 0.020 2 31 6 6 ILE HG2 H 1.002 0.020 1 32 6 6 ILE HD1 H 0.898 0.020 1 33 7 7 ARG H H 8.274 0.020 1 34 7 7 ARG HA H 4.019 0.020 1 35 7 7 ARG HB2 H 1.990 0.020 1 36 7 7 ARG HB3 H 1.990 0.020 1 37 7 7 ARG HG2 H 1.869 0.020 2 38 7 7 ARG HG3 H 1.698 0.020 2 39 7 7 ARG HD2 H 3.228 0.020 1 40 7 7 ARG HD3 H 3.228 0.020 1 41 7 7 ARG HE H 7.190 0.020 1 42 8 8 LYS H H 7.816 0.020 1 43 8 8 LYS HA H 4.115 0.020 1 44 8 8 LYS HB2 H 2.160 0.020 2 45 8 8 LYS HB3 H 2.116 0.020 2 46 8 8 LYS HG2 H 1.554 0.020 1 47 8 8 LYS HG3 H 1.554 0.020 1 48 8 8 LYS HD2 H 1.775 0.020 1 49 8 8 LYS HD3 H 1.775 0.020 1 50 8 8 LYS HE2 H 3.057 0.020 1 51 8 8 LYS HE3 H 3.057 0.020 1 52 9 9 LEU H H 8.362 0.020 1 53 9 9 LEU HA H 4.214 0.020 1 54 9 9 LEU HB2 H 2.066 0.020 2 55 9 9 LEU HB3 H 1.638 0.020 2 56 9 9 LEU HG H 1.916 0.020 1 57 9 9 LEU HD1 H 0.934 0.020 1 58 9 9 LEU HD2 H 0.934 0.020 1 59 10 10 ILE H H 8.391 0.020 1 60 10 10 ILE HA H 4.130 0.020 1 61 10 10 ILE HB H 2.069 0.020 1 62 10 10 ILE HG12 H 1.694 0.020 2 63 10 10 ILE HG13 H 1.451 0.020 2 64 10 10 ILE HG2 H 1.021 0.020 1 65 10 10 ILE HD1 H 0.900 0.020 1 66 11 11 THR H H 7.772 0.020 1 67 11 11 THR HA H 4.351 0.020 1 68 11 11 THR HB H 4.455 0.020 1 69 11 11 THR HG2 H 1.398 0.020 1 70 12 12 NH2 HN1 H 7.248 0.020 1 71 12 12 NH2 HN2 H 7.156 0.020 1 stop_ save_