data_20113 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C assignments and NMR structure of temporin-SHf ; _BMRB_accession_number 20113 _BMRB_flat_file_name bmr20113.str _Entry_type new _Submission_date 2009-12-10 _Accession_date 2009-12-10 _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 Lequin Olivier . . 2 Goasdoue Nicole . . 3 Abbassi Feten . . 4 Piesse Christophe . . 5 Foulon Thierry . . 6 Nicolas Pierre . . 7 Ladram Ali . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 104 "13C chemical shifts" 53 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-25 update BMRB 'complete entry citation' 2010-05-19 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Temporin-SHf, a New Type of Phe-rich and Hydrophobic Ultrashort Antimicrobial Peptide.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20308076 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Abbassi Feten . . 2 Lequin Olivier . . 3 Piesse Christophe . . 4 Goasdoue Nicole . . 5 Foulon Thierry . . 6 Nicolas Pierre . . 7 Ladram Ali . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 285 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 16880 _Page_last 16892 _Year 2010 _Details . loop_ _Keyword NMR 'antimicrobial peptide' 'amphibian skin' micelle stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Temporin-SHf _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Temporin-SHf $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-SHf _Molecular_mass 1077.311 _Mol_thiol_state 'not present' loop_ _Biological_function 'antimicrobial peptide' stop_ _Details ; amidated Phe residue at the C-terminus (L-Phenylalaninamide PHE_NH2) ; ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence FFFLSRIX loop_ _Residue_seq_code _Residue_label 1 PHE 2 PHE 3 PHE 4 LEU 5 SER 6 ARG 7 ILE 8 NFA 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 GB AM903076 . . . . . . stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_NFA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PHENYLALANINE AMIDE' _BMRB_code . _PDB_code NFA _Standard_residue_derivative . _Molecular_mass 164.204 _Mol_paramagnetic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:24:00 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N N N . 0 . ? CA CA C . 0 . ? C C C . 0 . ? O O O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD1 CD1 C . 0 . ? CD2 CD2 C . 0 . ? CE1 CE1 C . 0 . ? CE2 CE2 C . 0 . ? CZ CZ C . 0 . ? NXT NXT N . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HA HA H . 0 . ? HB2 HB2 H . 0 . ? HB3 HB3 H . 0 . ? HD1 HD1 H . 0 . ? HD2 HD2 H . 0 . ? HE1 HE1 H . 0 . ? HE2 HE2 H . 0 . ? HZ HZ H . 0 . ? HXT1 HXT1 H . 0 . ? HXT2 HXT2 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 N H2 ? ? SING CA C ? ? SING CA CB ? ? SING CA HA ? ? DOUB C O ? ? SING C NXT ? ? 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 NXT HXT1 ? ? SING NXT HXT2 ? ? 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 'Sahara frog' 70019 Eukaryota Metazoa Pelophylax 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 . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' DSS 0.1 mM 'natural abundance' DPC 120 mM [U-2H] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.4 mM 'natural abundance' DSS 0.1 mM 'natural abundance' SDS 80 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ 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_ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name X-PLOR_NIH _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement 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_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 293 . K pH 5.4 . pH pressure 1 . atm stop_ save_ save_sample_conditions_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 313 . K pH 5.4 . pH pressure 1 . atm 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 DSS C 13 'methyl carbons' ppm 0.00 internal direct . . . 0.251449530 stop_ save_ save_chemical_shift_reference_2 _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 DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.251449530 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 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-SHf _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 4.273 0.01 1 2 1 1 PHE HB2 H 3.130 0.01 2 3 1 1 PHE HB3 H 3.130 0.01 2 4 1 1 PHE HD1 H 7.314 0.01 3 5 1 1 PHE HD2 H 7.314 0.01 3 6 1 1 PHE CA C 56.051 0.10 1 7 1 1 PHE CB C 39.137 0.10 1 8 1 1 PHE CD1 C 131.792 0.10 3 9 1 1 PHE CD2 C 131.792 0.10 3 10 2 2 PHE H H 8.920 0.01 1 11 2 2 PHE HA H 4.526 0.01 1 12 2 2 PHE HB2 H 3.079 0.01 2 13 2 2 PHE HB3 H 3.022 0.01 2 14 2 2 PHE HD1 H 7.183 0.01 3 15 2 2 PHE HD2 H 7.183 0.01 3 16 2 2 PHE CA C 58.049 0.10 1 17 2 2 PHE CB C 38.867 0.10 1 18 3 3 PHE H H 8.450 0.01 1 19 3 3 PHE HA H 4.306 0.01 1 20 3 3 PHE HB2 H 3.132 0.01 2 21 3 3 PHE HB3 H 3.021 0.01 2 22 3 3 PHE HD1 H 7.161 0.01 3 23 3 3 PHE HD2 H 7.161 0.01 3 24 3 3 PHE HE1 H 7.317 0.01 3 25 3 3 PHE HE2 H 7.317 0.01 3 26 3 3 PHE CA C 59.283 0.10 1 27 3 3 PHE CB C 38.906 0.10 1 28 4 4 LEU H H 8.052 0.01 1 29 4 4 LEU HA H 3.990 0.01 1 30 4 4 LEU HB2 H 1.768 0.01 2 31 4 4 LEU HB3 H 1.602 0.01 2 32 4 4 LEU HD1 H 0.981 0.01 2 33 4 4 LEU HD2 H 0.911 0.01 2 34 4 4 LEU HG H 1.624 0.01 1 35 4 4 LEU CA C 56.454 0.10 1 36 4 4 LEU CB C 41.023 0.10 1 37 4 4 LEU CD1 C 25.315 0.10 2 38 4 4 LEU CD2 C 23.201 0.10 2 39 4 4 LEU CG C 26.802 0.10 1 40 5 5 SER H H 8.249 0.01 1 41 5 5 SER HA H 4.195 0.01 1 42 5 5 SER HB2 H 3.907 0.01 2 43 5 5 SER HB3 H 3.907 0.01 2 44 5 5 SER CA C 60.950 0.10 1 45 5 5 SER CB C 61.931 0.10 1 46 6 6 ARG H H 7.859 0.01 1 47 6 6 ARG HA H 4.137 0.01 1 48 6 6 ARG HB2 H 1.793 0.01 2 49 6 6 ARG HB3 H 1.793 0.01 2 50 6 6 ARG HD2 H 3.113 0.01 2 51 6 6 ARG HD3 H 3.113 0.01 2 52 6 6 ARG HE H 7.527 0.01 1 53 6 6 ARG HG2 H 1.569 0.01 2 54 6 6 ARG HG3 H 1.569 0.01 2 55 6 6 ARG CA C 56.860 0.10 1 56 6 6 ARG CB C 29.582 0.10 1 57 6 6 ARG CD C 42.526 0.10 1 58 6 6 ARG CG C 26.619 0.10 1 59 7 7 ILE H H 7.440 0.01 1 60 7 7 ILE HA H 3.799 0.01 1 61 7 7 ILE HB H 1.546 0.01 1 62 7 7 ILE HD1 H 0.678 0.01 1 63 7 7 ILE HG12 H 1.261 0.01 2 64 7 7 ILE HG13 H 0.964 0.01 2 65 7 7 ILE HG2 H 0.329 0.01 1 66 7 7 ILE CA C 62.296 0.10 1 67 7 7 ILE CB C 37.969 0.10 1 68 7 7 ILE CD1 C 12.762 0.10 1 69 7 7 ILE CG1 C 27.140 0.10 1 70 7 7 ILE CG2 C 16.792 0.10 1 71 8 8 NFA H H 7.682 0.01 1 72 8 8 NFA CA C 57.338 0.10 1 73 8 8 NFA HA H 4.527 0.01 1 74 8 8 NFA CB C 39.452 0.10 1 75 8 8 NFA HB3 H 3.279 0.01 1 76 8 8 NFA HB2 H 2.809 0.01 1 77 8 8 NFA CD1 C 131.545 0.10 3 78 8 8 NFA CD2 C 131.545 0.10 3 79 8 8 NFA CZ C 128.498 0.10 1 80 8 8 NFA HZ H 7.093 0.01 1 81 8 8 NFA HD1 H 7.354 0.01 3 82 8 8 NFA HD2 H 7.354 0.01 3 83 8 8 NFA HE1 H 7.206 0.01 3 84 8 8 NFA HE2 H 7.206 0.01 3 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D 1H-13C HSQC' stop_ loop_ _Sample_label $sample_2 stop_ _Sample_conditions_label $sample_conditions_2 _Chem_shift_reference_set_label $chemical_shift_reference_2 _Mol_system_component_name Temporin-SHf _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 4.293 0.01 1 2 1 1 PHE HB2 H 3.300 0.01 2 3 1 1 PHE HB3 H 3.300 0.01 2 4 1 1 PHE HD1 H 7.257 0.01 3 5 1 1 PHE HD2 H 7.257 0.01 3 6 1 1 PHE CA C 57.253 0.10 1 7 1 1 PHE CB C 39.338 0.10 1 8 2 2 PHE H H 7.850 0.01 1 9 2 2 PHE HA H 4.576 0.01 1 10 2 2 PHE HB2 H 3.076 0.01 2 11 2 2 PHE HB3 H 3.076 0.01 2 12 2 2 PHE HD1 H 7.133 0.01 3 13 2 2 PHE HD2 H 7.133 0.01 3 14 2 2 PHE CA C 59.162 0.10 1 15 2 2 PHE CB C 39.298 0.10 1 16 3 3 PHE H H 7.820 0.01 1 17 3 3 PHE HA H 4.341 0.01 1 18 3 3 PHE HB2 H 3.166 0.01 2 19 3 3 PHE HB3 H 3.038 0.01 2 20 3 3 PHE HD1 H 7.191 0.01 3 21 3 3 PHE HD2 H 7.191 0.01 3 22 3 3 PHE CA C 60.130 0.10 1 23 3 3 PHE CB C 39.293 0.10 1 24 4 4 LEU H H 7.880 0.01 1 25 4 4 LEU HA H 4.093 0.01 1 26 4 4 LEU HB2 H 1.863 0.01 2 27 4 4 LEU HB3 H 1.611 0.01 2 28 4 4 LEU HD1 H 0.971 0.01 2 29 4 4 LEU HD2 H 0.926 0.01 2 30 4 4 LEU HG H 1.717 0.01 1 31 4 4 LEU CA C 57.247 0.10 1 32 4 4 LEU CB C 41.273 0.10 1 33 4 4 LEU CD1 C 25.771 0.10 2 34 4 4 LEU CD2 C 23.653 0.10 2 35 4 4 LEU CG C 27.238 0.10 1 36 5 5 SER H H 7.940 0.01 1 37 5 5 SER HA H 4.266 0.01 1 38 5 5 SER HB2 H 3.945 0.01 2 39 5 5 SER HB3 H 3.945 0.01 2 40 5 5 SER CA C 60.630 0.10 1 41 5 5 SER CB C 62.988 0.10 1 42 6 6 ARG H H 7.720 0.01 1 43 6 6 ARG HA H 4.181 0.01 1 44 6 6 ARG HB2 H 1.849 0.01 2 45 6 6 ARG HB3 H 1.849 0.01 2 46 6 6 ARG HD2 H 3.124 0.01 2 47 6 6 ARG HD3 H 3.124 0.01 2 48 6 6 ARG HG2 H 1.622 0.01 2 49 6 6 ARG HG3 H 1.622 0.01 2 50 6 6 ARG CA C 57.629 0.10 1 51 6 6 ARG CB C 30.349 0.10 1 52 6 6 ARG CD C 43.382 0.10 1 53 6 6 ARG CG C 27.399 0.10 1 54 7 7 ILE H H 7.450 0.01 1 55 7 7 ILE HA H 3.899 0.01 1 56 7 7 ILE HB H 1.542 0.01 1 57 7 7 ILE HD1 H 0.713 0.01 1 58 7 7 ILE HG12 H 1.298 0.01 2 59 7 7 ILE HG13 H 1.002 0.01 2 60 7 7 ILE HG2 H 0.360 0.01 1 61 7 7 ILE CA C 62.623 0.10 1 62 7 7 ILE CB C 38.883 0.10 1 63 7 7 ILE CD1 C 13.180 0.10 1 64 7 7 ILE CG1 C 27.582 0.10 1 65 7 7 ILE CG2 C 17.177 0.10 1 66 8 8 NFA H H 7.740 0.01 1 67 8 8 NFA CA C 57.724 0.10 1 68 8 8 NFA HA H 4.633 0.01 1 69 8 8 NFA CB C 39.898 0.10 1 70 8 8 NFA HB2 H 3.315 0.01 2 71 8 8 NFA HB3 H 2.840 0.01 2 72 8 8 NFA HD1 H 7.341 0.01 3 73 8 8 NFA HD2 H 7.341 0.01 3 stop_ save_