data_20061 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of designed peptide GG8WF in the presence of LPS bilayer ; _BMRB_accession_number 20061 _BMRB_flat_file_name bmr20061.str _Entry_type new _Submission_date 2008-12-01 _Accession_date 2008-12-01 _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 Bhunia Anirban . . 2 Bhattacharjya Surajit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 47 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-08-27 update BMRB 'complete entry citation' 2009-06-29 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Designed beta-boomerang antiendotoxic and antimicrobial peptides: structures and activities in lipopolysaccharide' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19520860 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bhunia Anirban . . 2 Mohanram Harini . . 3 Domadia Prerna N. . 4 Torres Jaume . . 5 Bhattacharjya Surajit . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 284 _Journal_issue 33 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 21991 _Page_last 22004 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name GG8WF _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GG8WF $GG8WF stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'Antimicrobial peptide' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_GG8WF _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common GG8WF _Molecular_mass . _Mol_thiol_state 'not present' loop_ _Biological_function 'Antimicrobial peptide' stop_ _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 8 _Mol_residue_sequence GWKRKRFG loop_ _Residue_seq_code _Residue_label 1 GLY 2 TRP 3 LYS 4 ARG 5 LYS 6 ARG 7 PHE 8 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $GG8WF . . . . . . 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 $GG8WF 'recombinant technology' . . . . . 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 $GG8WF 0.5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_trNOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H trNOESY' _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 288 0.2 K pH 4.5 0.2 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 0.00 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 trNOESY' 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 GG8WF _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 GLY HA2 H 3.79 0.020 2 2 2 2 TRP H H 8.58 0.020 1 3 2 2 TRP HA H 4.69 0.020 1 4 2 2 TRP HB2 H 3.24 0.020 2 5 2 2 TRP HD1 H 7.26 0.020 1 6 2 2 TRP HE1 H 10.17 0.020 1 7 2 2 TRP HE3 H 7.57 0.020 1 8 2 2 TRP HH2 H 7.22 0.020 1 9 2 2 TRP HZ2 H 7.48 0.020 1 10 2 2 TRP HZ3 H 7.13 0.020 1 11 3 3 LYS H H 8.22 0.020 1 12 3 3 LYS HA H 4.18 0.020 1 13 3 3 LYS HB2 H 1.68 0.020 2 14 3 3 LYS HB3 H 1.58 0.020 2 15 3 3 LYS HD3 H 1.42 0.020 2 16 3 3 LYS HE3 H 2.94 0.020 2 17 3 3 LYS HG2 H 1.28 0.020 2 18 4 4 ARG H H 8.22 0.020 1 19 4 4 ARG HA H 4.10 0.020 1 20 4 4 ARG HB2 H 1.68 0.020 2 21 4 4 ARG HB3 H 1.68 0.020 2 22 4 4 ARG HD2 H 3.15 0.020 2 23 4 4 ARG HE H 7.19 0.020 1 24 4 4 ARG HG2 H 1.59 0.020 2 25 5 5 LYS H H 8.47 0.020 1 26 5 5 LYS HA H 4.22 0.020 1 27 5 5 LYS HB2 H 1.70 0.020 2 28 5 5 LYS HD3 H 1.66 0.020 2 29 5 5 LYS HE3 H 2.95 0.020 2 30 5 5 LYS HG2 H 1.34 0.020 2 31 6 6 ARG H H 8.44 0.020 1 32 6 6 ARG HA H 4.22 0.020 1 33 6 6 ARG HB2 H 1.67 0.020 2 34 6 6 ARG HB3 H 1.51 0.020 2 35 6 6 ARG HD2 H 3.12 0.020 2 36 6 6 ARG HE H 7.16 0.020 1 37 6 6 ARG HG2 H 1.42 0.020 2 38 7 7 PHE H H 8.51 0.020 1 39 7 7 PHE HA H 4.62 0.020 1 40 7 7 PHE HB2 H 3.12 0.020 2 41 7 7 PHE HB3 H 3.05 0.020 2 42 7 7 PHE HD1 H 7.26 0.020 1 43 7 7 PHE HE1 H 7.36 0.020 1 44 7 7 PHE HZ H 7.22 0.020 1 45 8 8 GLY H H 8.46 0.020 1 46 8 8 GLY HA2 H 3.86 0.020 2 47 8 8 GLY HA3 H 3.79 0.020 2 stop_ save_