data_20018 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of Temporin-SHc in micellar SDS ; _BMRB_accession_number 20018 _BMRB_flat_file_name bmr20018.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" 82 "13C chemical shifts" 52 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 20016 'antimicrobial peptide, FLSGIVGMLGKLF' 20017 'antimicrobial peptide, FLPIVTNLLSGLL' 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-SHc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Temporin-SHc $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-SHc _Molecular_mass 1466.719 _Mol_thiol_state 'not present' loop_ _Biological_function 'antimicrobial peptide' stop_ _Details 'C-terminal amidation' ############################## # Polymer residue sequence # ############################## _Residue_count 13 _Mol_residue_sequence FLSHIAGFLSNLX loop_ _Residue_seq_code _Residue_label 1 PHE 2 LEU 3 SER 4 HIS 5 ILE 6 ALA 7 GLY 8 PHE 9 LEU 10 SER 11 ASN 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 AM748901 Temporin-SHc . . . . . 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 'SDS micelles' 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-SHc _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 4.396 0.01 1 2 1 1 PHE HB2 H 3.273 0.01 2 3 1 1 PHE HB3 H 3.201 0.01 2 4 1 1 PHE HD1 H 7.350 0.01 3 5 1 1 PHE HD2 H 7.350 0.01 3 6 1 1 PHE HE1 H 7.350 0.01 3 7 1 1 PHE HE2 H 7.350 0.01 3 8 1 1 PHE HZ H 7.261 0.01 1 9 1 1 PHE CA C 57.800 0.10 1 10 1 1 PHE CB C 39.888 0.10 1 11 1 1 PHE CD1 C 132.146 0.10 1 12 1 1 PHE CD2 C 132.146 0.10 1 13 1 1 PHE CE1 C 131.545 0.10 1 14 1 1 PHE CE2 C 131.545 0.10 1 15 1 1 PHE CZ C 130.091 0.10 1 16 2 2 LEU H H 8.362 0.01 1 17 2 2 LEU HA H 4.204 0.01 1 18 2 2 LEU HB2 H 1.877 0.01 2 19 2 2 LEU HB3 H 1.612 0.01 2 20 2 2 LEU HD1 H 0.866 0.01 2 21 2 2 LEU HD2 H 0.809 0.01 2 22 2 2 LEU HG H 1.251 0.01 1 23 2 2 LEU CA C 56.767 0.10 1 24 2 2 LEU CB C 39.948 0.10 1 25 2 2 LEU CD1 C 25.805 0.10 2 26 2 2 LEU CD2 C 23.425 0.10 2 27 2 2 LEU CG C 26.852 0.10 1 28 3 3 SER H H 8.129 0.01 1 29 3 3 SER HA H 4.175 0.01 1 30 3 3 SER HB2 H 3.813 0.01 2 31 3 3 SER HB3 H 3.813 0.01 2 32 3 3 SER CA C 61.163 0.10 1 33 3 3 SER CB C 63.012 0.10 1 34 4 4 HIS H H 8.346 0.01 1 35 4 4 HIS HA H 4.669 0.01 1 36 4 4 HIS HB2 H 3.421 0.01 2 37 4 4 HIS HB3 H 3.262 0.01 2 38 4 4 HIS HD2 H 7.477 0.01 1 39 4 4 HIS HE1 H 8.600 0.01 1 40 4 4 HIS CB C 28.092 0.10 1 41 4 4 HIS CD2 C 120.459 0.10 1 42 4 4 HIS CE1 C 136.943 0.10 1 43 5 5 ILE H H 7.754 0.01 1 44 5 5 ILE HA H 4.033 0.01 1 45 5 5 ILE HB H 1.995 0.01 1 46 5 5 ILE HD1 H 0.928 0.01 1 47 5 5 ILE HG12 H 1.651 0.01 2 48 5 5 ILE HG13 H 1.257 0.01 2 49 5 5 ILE HG2 H 0.992 0.01 1 50 5 5 ILE CA C 63.871 0.10 1 51 5 5 ILE CB C 37.998 0.10 1 52 5 5 ILE CD1 C 13.490 0.10 1 53 5 5 ILE CG1 C 28.631 0.10 1 54 5 5 ILE CG2 C 17.834 0.10 1 55 6 6 ALA H H 8.361 0.01 1 56 6 6 ALA HA H 4.048 0.01 1 57 6 6 ALA HB H 1.501 0.01 1 58 6 6 ALA CA C 55.675 0.10 1 59 6 6 ALA CB C 18.348 0.10 1 60 7 7 GLY H H 8.119 0.01 1 61 7 7 GLY HA2 H 3.958 0.01 2 62 7 7 GLY HA3 H 3.842 0.01 2 63 7 7 GLY CA C 46.899 0.10 1 64 8 8 PHE H H 7.887 0.01 1 65 8 8 PHE HA H 4.422 0.01 1 66 8 8 PHE HB2 H 3.337 0.01 2 67 8 8 PHE HB3 H 3.225 0.01 2 68 8 8 PHE HD1 H 7.250 0.01 3 69 8 8 PHE HD2 H 7.250 0.01 3 70 8 8 PHE HE1 H 7.276 0.01 3 71 8 8 PHE HE2 H 7.276 0.01 3 72 8 8 PHE HZ H 7.241 0.01 1 73 8 8 PHE CA C 60.872 0.10 1 74 8 8 PHE CB C 39.535 0.10 1 75 8 8 PHE CD1 C 131.923 0.10 3 76 8 8 PHE CD2 C 131.923 0.10 3 77 8 8 PHE CE1 C 131.241 0.10 3 78 8 8 PHE CE2 C 131.241 0.10 3 79 8 8 PHE CZ C 129.883 0.10 1 80 9 9 LEU H H 8.345 0.01 1 81 9 9 LEU HA H 4.010 0.01 1 82 9 9 LEU HB2 H 2.031 0.01 2 83 9 9 LEU HB3 H 1.553 0.01 2 84 9 9 LEU HD1 H 1.025 0.01 2 85 9 9 LEU HD2 H 0.992 0.01 2 86 9 9 LEU HG H 2.099 0.01 1 87 9 9 LEU CA C 57.582 0.10 1 88 9 9 LEU CB C 41.806 0.10 1 89 9 9 LEU CD1 C 23.000 0.10 2 90 9 9 LEU CD2 C 26.256 0.10 2 91 9 9 LEU CG C 26.986 0.10 1 92 10 10 SER H H 8.324 0.01 1 93 10 10 SER HA H 4.189 0.01 1 94 10 10 SER HB2 H 4.031 0.01 2 95 10 10 SER HB3 H 4.010 0.01 2 96 10 10 SER CA C 61.425 0.10 1 97 10 10 SER CB C 62.881 0.10 1 98 11 11 ASN H H 7.625 0.01 1 99 11 11 ASN HA H 4.521 0.01 1 100 11 11 ASN HB2 H 2.790 0.01 2 101 11 11 ASN HB3 H 2.790 0.01 2 102 11 11 ASN HD21 H 7.533 0.01 1 103 11 11 ASN HD22 H 6.799 0.01 1 104 11 11 ASN CA C 55.180 0.10 1 105 11 11 ASN CB C 38.736 0.10 1 106 12 12 LEU H H 7.568 0.01 1 107 12 12 LEU HA H 3.966 0.01 1 108 12 12 LEU HB2 H 1.240 0.01 2 109 12 12 LEU HB3 H 1.045 0.01 2 110 12 12 LEU HD1 H 0.670 0.01 2 111 12 12 LEU HD2 H 0.601 0.01 2 112 12 12 LEU HG H 1.152 0.01 1 113 12 12 LEU CA C 57.014 0.10 1 114 12 12 LEU CB C 42.702 0.10 1 115 12 12 LEU CD1 C 24.530 0.10 2 116 12 12 LEU CD2 C 24.307 0.10 2 117 12 12 LEU CG C 26.490 0.10 1 118 13 13 PHE_NH2 H H 7.800 0.01 1 119 13 13 PHE_NH2 HA H 4.601 0.01 1 120 13 13 PHE_NH2 HB2 H 3.330 0.01 2 121 13 13 PHE_NH2 HB3 H 2.858 0.01 2 122 13 13 PHE_NH2 HD1 H 7.328 0.01 3 123 13 13 PHE_NH2 HD2 H 7.328 0.01 3 124 13 13 PHE_NH2 HE1 H 7.233 0.01 3 125 13 13 PHE_NH2 HE2 H 7.233 0.01 3 126 13 13 PHE_NH2 HT1 H 7.210 0.01 1 127 13 13 PHE_NH2 HT2 H 7.020 0.01 1 128 13 13 PHE_NH2 HZ H 7.126 0.01 1 129 13 13 PHE_NH2 CB C 40.033 0.10 1 130 13 13 PHE_NH2 CD1 C 131.885 0.10 3 131 13 13 PHE_NH2 CD2 C 131.885 0.10 3 132 13 13 PHE_NH2 CE1 C 130.836 0.10 3 133 13 13 PHE_NH2 CE2 C 130.836 0.10 3 134 13 13 PHE_NH2 CZ C 129.020 0.10 1 stop_ save_ save_constraint_statistics _Saveframe_category constraint_statistics _Text_data_format . _Text_data . _NOE_interproton_distance_evaluation . _NOE_pseudoatom_corrections . _Details . save_