data_20016 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Temporin-SHa in micellar SDS ; _BMRB_accession_number 20016 _BMRB_flat_file_name bmr20016.str _Entry_type new _Submission_date 2008-04-09 _Accession_date 2008-04-09 _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 Abbassi Feten . . 2 Galanth Cecile . . 3 Lequin Olivier . . 4 Saito Kazuko . . 5 Piesse Christophe . . 6 Zargarian Loussin . . 7 Hani Khaled . . 8 Nicolas Pierre . . 9 Amiche Mohamed . . 10 Ladram Ali . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 81 "13C chemical shifts" 48 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-03 update BMRB 'edit entity/assembly name' 2009-01-16 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 20017 'antimicrobial peptide, FLPIVTNLLSGLL' 20018 'antimicrobial peptide, FLSHIAGFLSNLF' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and model membrane interactions of temporins-SH, antimicrobial peptides from amphibian skin. A NMR spectroscopy and differential scanning calorimetry study ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18795798 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abbassi Feten . . 2 Galanth Cecile . . 3 Amiche Mohamed . . 4 Saito Kazuko . . 5 Piesse Christophe . . 6 Zargarian Loussine . . 7 Hani Khaled . . 8 Nicolas Pierre . . 9 Lequin Olivier . . 10 Ladram Ali . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 40 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10513 _Page_last 10525 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Temporin-SHa _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Temporin-SHa $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Temporin-SHa _Molecular_mass 1382.743 _Mol_thiol_state 'not present' loop_ _Biological_function 'antimicrobial peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence FLSGIVGMLGKLX loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 SER 4 GLY 5 ILE 6 VAL 7 GLY 8 MET 9 LEU 10 GLY 11 LYS 12 LEU 13 PHE_NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value EMBL AM74899 Temporin-SHa . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_PHE_NH2 _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common L-PHENYLALANINAMIDE _Abbreviation_common NFA _BMRB_code PHE_NH2 _PDB_code NFA _Standard_residue_derivative PHE loop_ _Mol_label _Residue_seq_code $entity 13 stop_ _Molecular_mass . _Mol_paramagnetic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N . N . 0 . ? CA . C . 0 . ? C . C . 0 . ? O . O . 0 . ? CB . C . 0 . ? CG . C . 0 . ? CD1 . C . 0 . ? CD2 . C . 0 . ? CE1 . C . 0 . ? CE2 . C . 0 . ? CZ . C . 0 . ? NT . N . 0 . ? H . H . 0 . ? HA . H . 0 . ? HB2 . H . 0 . ? HB3 . H . 0 . ? HD1 . H . 0 . ? HD2 . H . 0 . ? HE1 . H . 0 . ? HE2 . H . 0 . ? HZ . H . 0 . ? HT1 . H . 0 . ? HT2 . 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 CA ? ? SING N H ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C NT ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? DOUB CG CD1 ? ? SING CG CD2 ? ? SING CD1 CE1 ? ? SING CD1 HD1 ? ? DOUB CD2 CE2 ? ? SING CD2 HD2 ? ? DOUB CE1 CZ ? ? SING CE1 HE1 ? ? SING CE2 CZ ? ? SING CE2 HE2 ? ? SING CZ HZ ? ? SING NT HT1 ? ? SING NT HT2 ? ? 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 'Rana saharica' 70019 Eukaryota Metazoa Rana saharica 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 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '80 mM SDS' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.5 mM 'natural abundance' SDS 80 mM '[U-99% 2H]' DSS 0.1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'TCI cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _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-13C_HSQC_3 _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 temperature 309.5 0.2 K pH 5 . pH 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 internal direct . . . 1 DSS C 13 'methyl carbons' ppm 0 internal 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $XEASY stop_ loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' 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 Temporin-SHa _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 4.282 0.01 1 2 1 1 PHE HB2 H 3.229 0.01 2 3 1 1 PHE HB3 H 3.179 0.01 2 4 1 1 PHE HD1 H 7.335 0.01 3 5 1 1 PHE HD2 H 7.335 0.01 3 6 1 1 PHE HE1 H 7.254 0.01 3 7 1 1 PHE HE2 H 7.254 0.01 3 8 1 1 PHE CD1 C 131.517 0.10 5 9 1 1 PHE CD2 C 131.517 0.10 5 10 1 1 PHE CE1 C 130.828 0.10 5 11 1 1 PHE CE2 C 130.828 0.10 5 12 2 2 LEU H H 8.329 0.01 1 13 2 2 LEU HA H 4.089 0.01 1 14 2 2 LEU HB2 H 1.695 0.01 2 15 2 2 LEU HB3 H 1.629 0.01 2 16 2 2 LEU HD1 H 0.869 0.01 2 17 2 2 LEU HD2 H 0.838 0.01 2 18 2 2 LEU HG H 1.329 0.01 1 19 2 2 LEU CA C 56.671 0.10 1 20 2 2 LEU CB C 40.936 0.10 1 21 2 2 LEU CD1 C 25.582 0.10 2 22 2 2 LEU CD2 C 23.779 0.10 2 23 2 2 LEU CG C 26.926 0.10 1 24 3 3 SER H H 8.225 0.01 1 25 3 3 SER HA H 4.194 0.01 1 26 3 3 SER HB2 H 3.924 0.01 2 27 3 3 SER HB3 H 3.924 0.01 2 28 3 3 SER CA C 60.908 0.10 1 29 3 3 SER CB C 62.821 0.10 1 30 4 4 GLY H H 8.314 0.01 1 31 4 4 GLY HA2 H 4.018 0.01 2 32 4 4 GLY HA3 H 4.018 0.01 2 33 4 4 GLY CA C 46.226 0.10 1 34 5 5 ILE H H 7.765 0.01 1 35 5 5 ILE HA H 3.956 0.01 1 36 5 5 ILE HB H 2.026 0.01 1 37 5 5 ILE HD1 H 0.919 0.01 1 38 5 5 ILE HG12 H 1.648 0.01 2 39 5 5 ILE HG13 H 1.277 0.01 2 40 5 5 ILE HG2 H 0.966 0.01 1 41 5 5 ILE CA C 63.992 0.10 1 42 5 5 ILE CB C 37.915 0.10 1 43 5 5 ILE CD1 C 13.443 0.10 1 44 5 5 ILE CG1 C 28.937 0.10 1 45 5 5 ILE CG2 C 17.739 0.10 1 46 6 6 VAL H H 8.071 0.01 1 47 6 6 VAL HA H 3.625 0.01 1 48 6 6 VAL HB H 2.146 0.01 1 49 6 6 VAL HG1 H 1.002 0.01 1 50 6 6 VAL HG2 H 1.094 0.01 1 51 6 6 VAL CA C 67.001 0.10 1 52 6 6 VAL CB C 31.434 0.10 1 53 6 6 VAL CG1 C 21.458 0.10 1 54 6 6 VAL CG2 C 23.119 0.10 1 55 7 7 GLY H H 8.095 0.01 1 56 7 7 GLY HA2 H 3.951 0.01 2 57 7 7 GLY HA3 H 3.920 0.01 2 58 7 7 GLY CA C 46.610 0.10 1 59 8 8 MET H H 7.832 0.01 1 60 8 8 MET HA H 4.300 0.01 1 61 8 8 MET HB2 H 2.291 0.01 2 62 8 8 MET HB3 H 2.138 0.01 2 63 8 8 MET HE H 2.077 0.01 1 64 8 8 MET HG2 H 2.667 0.01 2 65 8 8 MET HG3 H 2.614 0.01 2 66 8 8 MET CA C 58.172 0.10 1 67 8 8 MET CB C 32.605 0.10 1 68 8 8 MET CE C 17.324 0.10 1 69 8 8 MET CG C 32.478 0.10 1 70 9 9 LEU H H 8.249 0.01 1 71 9 9 LEU HA H 4.140 0.01 1 72 9 9 LEU HB2 H 2.052 0.01 1 73 9 9 LEU HB3 H 1.581 0.01 1 74 9 9 LEU HD1 H 0.970 0.01 2 75 9 9 LEU HD2 H 0.965 0.01 2 76 9 9 LEU HG H 2.010 0.01 1 77 9 9 LEU CA C 57.868 0.10 1 78 9 9 LEU CB C 41.606 0.10 1 79 9 9 LEU CD1 C 26.000 0.10 2 80 9 9 LEU CD2 C 23.303 0.10 2 81 9 9 LEU CG C 27.026 0.10 1 82 10 10 GLY H H 8.333 0.01 1 83 10 10 GLY HA2 H 3.976 0.01 2 84 10 10 GLY HA3 H 3.915 0.01 2 85 10 10 GLY CA C 46.848 0.10 1 86 11 11 LYS H H 7.607 0.01 1 87 11 11 LYS HA H 4.166 0.01 1 88 11 11 LYS HB2 H 1.967 0.01 2 89 11 11 LYS HB3 H 1.967 0.01 2 90 11 11 LYS HD2 H 1.726 0.01 2 91 11 11 LYS HD3 H 1.726 0.01 2 92 11 11 LYS HE2 H 3.002 0.01 2 93 11 11 LYS HE3 H 3.002 0.01 2 94 11 11 LYS HG2 H 1.600 0.01 2 95 11 11 LYS HG3 H 1.479 0.01 2 96 11 11 LYS CA C 58.191 0.10 1 97 11 11 LYS CB C 32.521 0.10 1 98 11 11 LYS CD C 29.098 0.10 1 99 11 11 LYS CE C 42.037 0.10 1 100 11 11 LYS CG C 25.140 0.10 1 101 12 12 LEU H H 7.718 0.01 1 102 12 12 LEU HA H 4.071 0.01 1 103 12 12 LEU HB2 H 1.497 0.01 2 104 12 12 LEU HB3 H 1.085 0.01 2 105 12 12 LEU HD1 H 0.828 0.01 2 106 12 12 LEU HD2 H 0.746 0.01 2 107 12 12 LEU HG H 1.510 0.01 1 108 12 12 LEU CA C 56.690 0.10 1 109 12 12 LEU CB C 42.771 0.10 1 110 12 12 LEU CD1 C 25.103 0.10 2 111 12 12 LEU CD2 C 23.620 0.10 2 112 12 12 LEU CG C 26.876 0.10 1 113 13 13 PHE_NH2 H H 7.855 0.01 1 114 13 13 PHE_NH2 HA H 4.636 0.01 1 115 13 13 PHE_NH2 HB2 H 3.346 0.01 2 116 13 13 PHE_NH2 HB3 H 2.872 0.01 2 117 13 13 PHE_NH2 HD1 H 7.354 0.01 3 118 13 13 PHE_NH2 HD2 H 7.354 0.01 3 119 13 13 PHE_NH2 HE1 H 7.233 0.01 3 120 13 13 PHE_NH2 HE2 H 7.233 0.01 3 121 13 13 PHE_NH2 HT1 H 7.228 0.01 1 122 13 13 PHE_NH2 HT2 H 7.016 0.01 1 123 13 13 PHE_NH2 HZ H 7.132 0.01 1 124 13 13 PHE_NH2 CA C 57.631 0.10 1 125 13 13 PHE_NH2 CB C 40.275 0.10 1 126 13 13 PHE_NH2 CD1 C 132.082 0.10 5 127 13 13 PHE_NH2 CD2 C 132.082 0.10 5 128 13 13 PHE_NH2 CE1 C 130.911 0.10 5 129 13 13 PHE_NH2 CE2 C 130.911 0.10 5 stop_ loop_ _Atom_shift_assign_ID_ambiguity 8 '9,126,127' '10,11,128,129' stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_