data_36 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; High Resolution Nuclear Magnetic Resonance Studies of the Conformation and Orientation of Melittin Bound to a Lipid-Water Interface ; _BMRB_accession_number 36 _BMRB_flat_file_name bmr36.str _Entry_type update _Submission_date 1995-07-31 _Accession_date 1996-04-12 _Entry_origination BMRB _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 Brown Larry R. . 2 Braun Werner . . 3 Kumar Anil . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 16 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-10 revision BMRB 'Complete natural source information' 2008-09-23 revision BMRB 'Updating non-standard residue' 1999-06-14 revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1996-04-12 revision BMRB 'Error corrected in abrreviations given to non-polymers' 1996-03-25 reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1995-07-31 original BMRB 'Last release in original BMRB flat-file format' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Brown, Larry R., Braun, Werner, Kumar, Anil, Wuthrich, Kurt, "High Resolution Nuclear Magnetic Resonance Studies of the Conformation and Orientation of Melittin Bound to a Lipid-Water Interface," Biophys. J. 37, 319-328 (1982). ; _Citation_title ; High Resolution Nuclear Magnetic Resonance Studies of the Conformation and Orientation of Melittin Bound to a Lipid-Water Interface ; _Citation_status published _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 Brown Larry R. . 2 Braun Werner . . 3 Kumar Anil . . 4 Wuthrich Kurt . . stop_ _Journal_abbreviation 'Biophys. J.' _Journal_volume 37 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 319 _Page_last 328 _Year 1982 _Details . save_ ################################## # Molecular system description # ################################## save_system_melittin _Saveframe_category molecular_system _Mol_system_name melittin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label melittin $melittin stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic ? _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_melittin _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common melittin _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; GIGAVLKVLTTGLPALISWI KRKRQQX ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ILE 3 GLY 4 ALA 5 VAL 6 LEU 7 LYS 8 VAL 9 LEU 10 THR 11 THR 12 GLY 13 LEU 14 PRO 15 ALA 16 LEU 17 ILE 18 SER 19 TRP 20 ILE 21 LYS 22 ARG 23 LYS 24 ARG 25 GLN 26 GLN 27 NH2 stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 BMRB 2266 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 2267 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 2268 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 245 melittin 96.30 27 100.00 100.00 1.58e-07 BMRB 25300 Ru-melittin 96.30 26 100.00 100.00 1.58e-07 BMRB 449 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 450 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 451 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 452 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 453 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 454 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 455 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 456 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 457 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 458 melittin 92.59 26 100.00 100.00 1.01e-06 BMRB 459 melittin 92.59 26 100.00 100.00 1.01e-06 PDB 1BH1 "Structural Studies Of D-Pro Melittin, Nmr, 20 Structures" 96.30 27 100.00 100.00 1.58e-07 PDB 2MLT Melittin 96.30 27 100.00 100.00 1.58e-07 PDB 2MW6 "Structure Of The Bee Venom Toxin Melittin With [(c5h5)ru]+ Fragment Attached To The Tryptophan Residue" 96.30 27 100.00 100.00 1.58e-07 PDB 3QRX "Chlamydomonas Reinhardtii Centrin Bound To Melittin" 96.30 26 100.00 100.00 1.58e-07 EMBL CAA26038 "prepromelittin [Apis mellifera]" 96.30 70 100.00 100.00 3.14e-08 EMBL CAC42164 "melittin [Polistes sp. HQL-2001]" 96.30 67 100.00 100.00 3.57e-08 EMBL CAD33921 "melittin protein [Apis cerana]" 96.30 77 100.00 100.00 6.79e-08 EMBL CAH05131 "melittin precursor [Apis cerana cerana]" 96.30 70 100.00 100.00 3.07e-08 GB AAO12202 "prepromelittin [Vespa velutina nigrithorax]" 96.30 70 100.00 100.00 3.07e-08 GB AAO12204 "prepromelittin [Vespa magnifica]" 96.30 70 100.00 100.00 3.07e-08 GB AAO12205 "prepromelittin [Vespula maculifrons]" 96.30 70 100.00 100.00 3.14e-08 GB ABB29918 "cecropin A-melittin hybrid protein [synthetic construct]" 66.67 26 100.00 100.00 3.82e-01 GB ADN88075 "ADAM15 disintegrin [synthetic construct]" 77.78 125 100.00 100.00 4.08e-03 PRF 0404199A melittin,prepro 96.30 70 100.00 100.00 3.42e-08 PRF 670043A melittin 96.30 26 100.00 100.00 1.58e-07 REF NP_001011607 "melittin precursor [Apis mellifera]" 96.30 70 100.00 100.00 3.14e-08 SP P01501 "RecName: Full=Melittin; AltName: Full=Allergen Api m 3; AltName: Full=Allergen Api m III; AltName: Allergen=Api m 4; Flags: Pre" 96.30 70 100.00 100.00 3.14e-08 SP P59262 "RecName: Full=Melittin; Flags: Precursor" 96.30 70 100.00 100.00 3.14e-08 SP P68408 "RecName: Full=Melittin; Flags: Precursor" 96.30 70 100.00 100.00 3.07e-08 SP P68409 "RecName: Full=Melittin; Flags: Precursor" 96.30 70 100.00 100.00 3.07e-08 SP Q8LW54 "RecName: Full=Melittin; Flags: Precursor" 96.30 77 100.00 100.00 6.79e-08 stop_ 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 _Strain _Fraction $melittin 'honey bee' 7460 Eukaryota Metazoa Apis mellifera cerana venom 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 $melittin 'not available' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.5 . na temperature 310 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _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_citation_label _Correction_value_citation_label TSP H . . ppm 0 . . . . . $entry_citation $entry_citation 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_chemical_shift_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_condition_set_one _Chem_shift_reference_set_label $chem_shift_reference_par_set_one _Mol_system_component_name melittin _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 . 16 LEU HA H 4.264 . 1 2 . 16 LEU HD1 H 1.038 . 2 3 . 16 LEU HD2 H .937 . 2 4 . 17 ILE HA H 3.692 . 1 5 . 17 ILE HG2 H .921 . 1 6 . 18 SER HA H 4.206 . 1 7 . 19 TRP HA H 4.254 . 1 8 . 19 TRP HD1 H 7.372 . 1 9 . 19 TRP HE3 H 7.56 . 1 10 . 19 TRP HZ2 H 7.49 . 1 11 . 19 TRP HZ3 H 6.851 . 1 12 . 19 TRP HH2 H 7.028 . 1 13 . 20 ILE HB H 2.12 . 1 14 . 20 ILE HG12 H 2.24 . 1 15 . 20 ILE HG13 H 2.24 . 1 16 . 20 ILE HG2 H .921 . 1 stop_ save_