data_11003 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11003 _Entry.Title ; NMR structure of the antimicrobial peptide RP-1 bound to DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-07-07 _Entry.Accession_date 2007-07-07 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Sarah Bourbigot . . . 11003 2 Valerie Booth . . . 11003 3 Erin Dodd . . . 11003 4 Chrystal Horwood . . . 11003 5 William Welch . H. . 11003 6 Shantanu Sharma . . . 11003 7 Alan Waring . J. . 11003 8 Michael Yeaman . R. . 11003 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID alpha-helix . 11003 amphipathic . 11003 'antimicrobial peptide' . 11003 micelle . 11003 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11003 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 5 11003 '1H chemical shifts' 161 11003 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2010-05-25 2007-07-06 update BMRB 'update entity name' 11003 2 . . 2008-11-21 2007-07-06 update BMRB 'update entry citation' 11003 1 . . 2008-08-25 2007-07-06 original author 'original release' 11003 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RLH 'BMRB Entry Tracking System' 11003 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11003 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18712851 _Citation.Full_citation . _Citation.Title 'Antimicrobial peptide RP-1 structure and interactions with anionic versus zwitterionic micelles.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biopolymers _Citation.Journal_name_full . _Citation.Journal_volume 91 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1 _Citation.Page_last 13 _Citation.Year 2009 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sarah Bourbigot . . . 11003 1 2 Erin Dodd . . . 11003 1 3 Chrystal Horwood . . . 11003 1 4 Nichole Cumby . . . 11003 1 5 Liam Fardy . . . 11003 1 6 William Welch . H. . 11003 1 7 Zachary Ramjan . . . 11003 1 8 Shantanu Sharma . . . 11003 1 9 Alan Waring . J. . 11003 1 10 Michael Yeaman . R. . 11003 1 11 Valerie Booth . . . 11003 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antimicrobial peptide' 11003 1 micelles 11003 1 nmr 11003 1 RP-1 11003 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11003 _Assembly.ID 1 _Assembly.Name 'antimicrobial peptide RP-1' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'subunit 1' 1 $entity A . yes native no no . . . 11003 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11003 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'antimicrobial peptide RP-1 subunit 1' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ALYKKFKKKLLKSLKRLG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2170.836 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11002 . "antimicrobial peptide RP-1 subunit 1" . . . . . 100.00 18 100.00 100.00 4.02e+00 . . . . 11003 1 2 no PDB 2RLG . "Nmr Structure Of The Antimicrobial Peptide Rp-1 Bound To Sds Micelles" . . . . . 100.00 18 100.00 100.00 4.02e+00 . . . . 11003 1 3 no PDB 2RLH . "Nmr Structure Of The Antimicrobial Peptide Rp-1 Bound To Dpc Micelles" . . . . . 100.00 18 100.00 100.00 4.02e+00 . . . . 11003 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 11003 1 2 . LEU . 11003 1 3 . TYR . 11003 1 4 . LYS . 11003 1 5 . LYS . 11003 1 6 . PHE . 11003 1 7 . LYS . 11003 1 8 . LYS . 11003 1 9 . LYS . 11003 1 10 . LEU . 11003 1 11 . LEU . 11003 1 12 . LYS . 11003 1 13 . SER . 11003 1 14 . LEU . 11003 1 15 . LYS . 11003 1 16 . ARG . 11003 1 17 . LEU . 11003 1 18 . GLY . 11003 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 11003 1 . LEU 2 2 11003 1 . TYR 3 3 11003 1 . LYS 4 4 11003 1 . LYS 5 5 11003 1 . PHE 6 6 11003 1 . LYS 7 7 11003 1 . LYS 8 8 11003 1 . LYS 9 9 11003 1 . LEU 10 10 11003 1 . LEU 11 11 11003 1 . LYS 12 12 11003 1 . SER 13 13 11003 1 . LEU 14 14 11003 1 . LYS 15 15 11003 1 . ARG 16 16 11003 1 . LEU 17 17 11003 1 . GLY 18 18 11003 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11003 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11003 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 11003 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'solid phase synthesis employing Fmoc (O-fluorenylmethyl-oxycarbonyl) chemistry' . . 11003 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11003 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity [U-15N]-Leu . . 1 $entity . . 1.5 . . mM . . . . 11003 1 2 DSS 'natural abundance' . . . . . . 0.4 . . mM . . . . 11003 1 3 DPC '[U-99% 2H]' . . . . . . 150 . . mM . . . . 11003 1 4 'sodium azide' 'natural abundance' . . . . . . 0.4 . . mM . . . . 11003 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 11003 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5 . pH 11003 1 pressure 1 . atm 11003 1 temperature 313 . K 11003 1 stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Software.Sf_category software _Software.Sf_framecode xwinnmr _Software.Entry_ID 11003 _Software.ID 1 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 11003 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 11003 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11003 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11003 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 11003 2 'peak picking' 11003 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11003 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11003 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11003 3 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 11003 _Software.ID 4 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 11003 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11003 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11003 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11003 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 11003 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 11003 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11003 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11003 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11003 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 11003 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11003 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 11003 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 11003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 11003 1 3 '2D 1H-1H NOESY' . . . 11003 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 11003 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HB1 H 1 1.550 0.020 . 1 . . . . 1 ALA HB . 11003 1 2 . 1 1 1 1 ALA HB2 H 1 1.550 0.020 . 1 . . . . 1 ALA HB . 11003 1 3 . 1 1 1 1 ALA HB3 H 1 1.550 0.020 . 1 . . . . 1 ALA HB . 11003 1 4 . 1 1 2 2 LEU H H 1 8.640 0.020 . 1 . . . . 2 LEU H . 11003 1 5 . 1 1 2 2 LEU HA H 1 4.150 0.020 . 1 . . . . 2 LEU HA . 11003 1 6 . 1 1 2 2 LEU HB2 H 1 1.630 0.020 . 2 . . . . 2 LEU HB2 . 11003 1 7 . 1 1 2 2 LEU HB3 H 1 1.710 0.020 . 2 . . . . 2 LEU HB3 . 11003 1 8 . 1 1 2 2 LEU HG H 1 1.760 0.020 . 1 . . . . 2 LEU HG . 11003 1 9 . 1 1 2 2 LEU HD11 H 1 0.870 0.020 . 2 . . . . 2 LEU HD1 . 11003 1 10 . 1 1 2 2 LEU HD12 H 1 0.870 0.020 . 2 . . . . 2 LEU HD1 . 11003 1 11 . 1 1 2 2 LEU HD13 H 1 0.870 0.020 . 2 . . . . 2 LEU HD1 . 11003 1 12 . 1 1 2 2 LEU HD21 H 1 0.930 0.020 . 2 . . . . 2 LEU HD2 . 11003 1 13 . 1 1 2 2 LEU HD22 H 1 0.930 0.020 . 2 . . . . 2 LEU HD2 . 11003 1 14 . 1 1 2 2 LEU HD23 H 1 0.930 0.020 . 2 . . . . 2 LEU HD2 . 11003 1 15 . 1 1 2 2 LEU N N 15 120.670 0.500 . 1 . . . . 2 LEU N . 11003 1 16 . 1 1 3 3 TYR H H 1 8.810 0.020 . 1 . . . . 3 TYR H . 11003 1 17 . 1 1 3 3 TYR HA H 1 4.220 0.020 . 1 . . . . 3 TYR HA . 11003 1 18 . 1 1 3 3 TYR HB2 H 1 3.110 0.020 . 1 . . . . 3 TYR HB2 . 11003 1 19 . 1 1 3 3 TYR HB3 H 1 3.110 0.020 . 1 . . . . 3 TYR HB3 . 11003 1 20 . 1 1 3 3 TYR HD1 H 1 7.020 0.020 . 1 . . . . 3 TYR HD1 . 11003 1 21 . 1 1 3 3 TYR HD2 H 1 7.020 0.020 . 1 . . . . 3 TYR HD2 . 11003 1 22 . 1 1 3 3 TYR HE1 H 1 6.790 0.020 . 1 . . . . 3 TYR HE1 . 11003 1 23 . 1 1 3 3 TYR HE2 H 1 6.790 0.020 . 1 . . . . 3 TYR HE2 . 11003 1 24 . 1 1 4 4 LYS H H 1 7.810 0.020 . 1 . . . . 4 LYS H . 11003 1 25 . 1 1 4 4 LYS HA H 1 3.770 0.020 . 1 . . . . 4 LYS HA . 11003 1 26 . 1 1 4 4 LYS HB2 H 1 1.690 0.020 . 2 . . . . 4 LYS HB2 . 11003 1 27 . 1 1 4 4 LYS HB3 H 1 1.820 0.020 . 2 . . . . 4 LYS HB3 . 11003 1 28 . 1 1 4 4 LYS HG2 H 1 1.360 0.020 . 1 . . . . 4 LYS HG2 . 11003 1 29 . 1 1 4 4 LYS HG3 H 1 1.360 0.020 . 1 . . . . 4 LYS HG3 . 11003 1 30 . 1 1 4 4 LYS HD2 H 1 1.470 0.020 . 1 . . . . 4 LYS HD2 . 11003 1 31 . 1 1 4 4 LYS HD3 H 1 1.470 0.020 . 1 . . . . 4 LYS HD3 . 11003 1 32 . 1 1 4 4 LYS HE2 H 1 3.100 0.020 . 1 . . . . 4 LYS HE2 . 11003 1 33 . 1 1 4 4 LYS HE3 H 1 3.100 0.020 . 1 . . . . 4 LYS HE3 . 11003 1 34 . 1 1 5 5 LYS H H 1 7.700 0.020 . 1 . . . . 5 LYS H . 11003 1 35 . 1 1 5 5 LYS HA H 1 4.010 0.020 . 1 . . . . 5 LYS HA . 11003 1 36 . 1 1 5 5 LYS HB2 H 1 1.800 0.020 . 2 . . . . 5 LYS HB2 . 11003 1 37 . 1 1 5 5 LYS HB3 H 1 1.880 0.020 . 2 . . . . 5 LYS HB3 . 11003 1 38 . 1 1 5 5 LYS HG2 H 1 1.480 0.020 . 1 . . . . 5 LYS HG2 . 11003 1 39 . 1 1 5 5 LYS HG3 H 1 1.480 0.020 . 1 . . . . 5 LYS HG3 . 11003 1 40 . 1 1 5 5 LYS HD2 H 1 1.610 0.020 . 1 . . . . 5 LYS HD2 . 11003 1 41 . 1 1 5 5 LYS HD3 H 1 1.610 0.020 . 1 . . . . 5 LYS HD3 . 11003 1 42 . 1 1 5 5 LYS HE2 H 1 2.890 0.020 . 1 . . . . 5 LYS HE2 . 11003 1 43 . 1 1 5 5 LYS HE3 H 1 2.890 0.020 . 1 . . . . 5 LYS HE3 . 11003 1 44 . 1 1 6 6 PHE H H 1 8.210 0.020 . 1 . . . . 6 PHE H . 11003 1 45 . 1 1 6 6 PHE HA H 1 4.280 0.020 . 1 . . . . 6 PHE HA . 11003 1 46 . 1 1 6 6 PHE HB2 H 1 3.140 0.020 . 2 . . . . 6 PHE HB2 . 11003 1 47 . 1 1 6 6 PHE HB3 H 1 3.200 0.020 . 2 . . . . 6 PHE HB3 . 11003 1 48 . 1 1 6 6 PHE HD1 H 1 7.150 0.020 . 1 . . . . 6 PHE HD1 . 11003 1 49 . 1 1 6 6 PHE HD2 H 1 7.150 0.020 . 1 . . . . 6 PHE HD2 . 11003 1 50 . 1 1 6 6 PHE HE1 H 1 7.210 0.020 . 1 . . . . 6 PHE HE1 . 11003 1 51 . 1 1 6 6 PHE HE2 H 1 7.210 0.020 . 1 . . . . 6 PHE HE2 . 11003 1 52 . 1 1 6 6 PHE HZ H 1 7.030 0.020 . 1 . . . . 6 PHE HZ . 11003 1 53 . 1 1 7 7 LYS H H 1 8.340 0.020 . 1 . . . . 7 LYS H . 11003 1 54 . 1 1 7 7 LYS HA H 1 3.630 0.020 . 1 . . . . 7 LYS HA . 11003 1 55 . 1 1 7 7 LYS HB2 H 1 1.630 0.020 . 2 . . . . 7 LYS HB2 . 11003 1 56 . 1 1 7 7 LYS HB3 H 1 1.720 0.020 . 2 . . . . 7 LYS HB3 . 11003 1 57 . 1 1 7 7 LYS HG2 H 1 1.260 0.020 . 1 . . . . 7 LYS HG2 . 11003 1 58 . 1 1 7 7 LYS HG3 H 1 1.260 0.020 . 1 . . . . 7 LYS HG3 . 11003 1 59 . 1 1 7 7 LYS HD2 H 1 1.310 0.020 . 1 . . . . 7 LYS HD2 . 11003 1 60 . 1 1 7 7 LYS HD3 H 1 1.310 0.020 . 1 . . . . 7 LYS HD3 . 11003 1 61 . 1 1 7 7 LYS HE2 H 1 2.810 0.020 . 1 . . . . 7 LYS HE2 . 11003 1 62 . 1 1 7 7 LYS HE3 H 1 2.810 0.020 . 1 . . . . 7 LYS HE3 . 11003 1 63 . 1 1 8 8 LYS H H 1 7.780 0.020 . 1 . . . . 8 LYS H . 11003 1 64 . 1 1 8 8 LYS HA H 1 3.940 0.020 . 1 . . . . 8 LYS HA . 11003 1 65 . 1 1 8 8 LYS HB2 H 1 1.690 0.020 . 2 . . . . 8 LYS HB2 . 11003 1 66 . 1 1 8 8 LYS HB3 H 1 1.920 0.020 . 2 . . . . 8 LYS HB3 . 11003 1 67 . 1 1 8 8 LYS HG2 H 1 1.440 0.020 . 1 . . . . 8 LYS HG2 . 11003 1 68 . 1 1 8 8 LYS HG3 H 1 1.440 0.020 . 1 . . . . 8 LYS HG3 . 11003 1 69 . 1 1 8 8 LYS HD2 H 1 1.490 0.020 . 1 . . . . 8 LYS HD2 . 11003 1 70 . 1 1 8 8 LYS HD3 H 1 1.490 0.020 . 1 . . . . 8 LYS HD3 . 11003 1 71 . 1 1 8 8 LYS HE2 H 1 2.960 0.020 . 1 . . . . 8 LYS HE2 . 11003 1 72 . 1 1 8 8 LYS HE3 H 1 2.960 0.020 . 1 . . . . 8 LYS HE3 . 11003 1 73 . 1 1 9 9 LYS H H 1 7.640 0.020 . 1 . . . . 9 LYS H . 11003 1 74 . 1 1 9 9 LYS HA H 1 4.050 0.020 . 1 . . . . 9 LYS HA . 11003 1 75 . 1 1 9 9 LYS HB2 H 1 1.870 0.020 . 2 . . . . 9 LYS HB2 . 11003 1 76 . 1 1 9 9 LYS HB3 H 1 1.920 0.020 . 2 . . . . 9 LYS HB3 . 11003 1 77 . 1 1 9 9 LYS HG2 H 1 1.470 0.020 . 1 . . . . 9 LYS HG2 . 11003 1 78 . 1 1 9 9 LYS HG3 H 1 1.470 0.020 . 1 . . . . 9 LYS HG3 . 11003 1 79 . 1 1 9 9 LYS HD2 H 1 1.660 0.020 . 1 . . . . 9 LYS HD2 . 11003 1 80 . 1 1 9 9 LYS HD3 H 1 1.660 0.020 . 1 . . . . 9 LYS HD3 . 11003 1 81 . 1 1 9 9 LYS HE2 H 1 2.870 0.020 . 1 . . . . 9 LYS HE2 . 11003 1 82 . 1 1 9 9 LYS HE3 H 1 2.870 0.020 . 1 . . . . 9 LYS HE3 . 11003 1 83 . 1 1 10 10 LEU H H 1 8.240 0.020 . 1 . . . . 10 LEU H . 11003 1 84 . 1 1 10 10 LEU HA H 1 3.950 0.020 . 1 . . . . 10 LEU HA . 11003 1 85 . 1 1 10 10 LEU HB2 H 1 1.610 0.020 . 2 . . . . 10 LEU HB2 . 11003 1 86 . 1 1 10 10 LEU HB3 H 1 1.660 0.020 . 2 . . . . 10 LEU HB3 . 11003 1 87 . 1 1 10 10 LEU HG H 1 1.480 0.020 . 1 . . . . 10 LEU HG . 11003 1 88 . 1 1 10 10 LEU HD11 H 1 0.820 0.020 . 1 . . . . 10 LEU HD1 . 11003 1 89 . 1 1 10 10 LEU HD12 H 1 0.820 0.020 . 1 . . . . 10 LEU HD1 . 11003 1 90 . 1 1 10 10 LEU HD13 H 1 0.820 0.020 . 1 . . . . 10 LEU HD1 . 11003 1 91 . 1 1 10 10 LEU HD21 H 1 0.820 0.020 . 1 . . . . 10 LEU HD2 . 11003 1 92 . 1 1 10 10 LEU HD22 H 1 0.820 0.020 . 1 . . . . 10 LEU HD2 . 11003 1 93 . 1 1 10 10 LEU HD23 H 1 0.820 0.020 . 1 . . . . 10 LEU HD2 . 11003 1 94 . 1 1 10 10 LEU N N 15 120.600 0.500 . 1 . . . . 10 LEU N . 11003 1 95 . 1 1 11 11 LEU H H 1 8.150 0.020 . 1 . . . . 11 LEU H . 11003 1 96 . 1 1 11 11 LEU HA H 1 3.950 0.020 . 1 . . . . 11 LEU HA . 11003 1 97 . 1 1 11 11 LEU HB2 H 1 1.810 0.020 . 1 . . . . 11 LEU HB2 . 11003 1 98 . 1 1 11 11 LEU HB3 H 1 1.810 0.020 . 1 . . . . 11 LEU HB3 . 11003 1 99 . 1 1 11 11 LEU HG H 1 1.550 0.020 . 1 . . . . 11 LEU HG . 11003 1 100 . 1 1 11 11 LEU HD11 H 1 0.920 0.020 . 1 . . . . 11 LEU HD1 . 11003 1 101 . 1 1 11 11 LEU HD12 H 1 0.920 0.020 . 1 . . . . 11 LEU HD1 . 11003 1 102 . 1 1 11 11 LEU HD13 H 1 0.920 0.020 . 1 . . . . 11 LEU HD1 . 11003 1 103 . 1 1 11 11 LEU HD21 H 1 0.920 0.020 . 1 . . . . 11 LEU HD2 . 11003 1 104 . 1 1 11 11 LEU HD22 H 1 0.920 0.020 . 1 . . . . 11 LEU HD2 . 11003 1 105 . 1 1 11 11 LEU HD23 H 1 0.920 0.020 . 1 . . . . 11 LEU HD2 . 11003 1 106 . 1 1 11 11 LEU N N 15 117.730 0.500 . 1 . . . . 11 LEU N . 11003 1 107 . 1 1 12 12 LYS H H 1 7.760 0.020 . 1 . . . . 12 LYS H . 11003 1 108 . 1 1 12 12 LYS HA H 1 4.060 0.020 . 1 . . . . 12 LYS HA . 11003 1 109 . 1 1 12 12 LYS HB2 H 1 1.910 0.020 . 2 . . . . 12 LYS HB2 . 11003 1 110 . 1 1 12 12 LYS HB3 H 1 1.950 0.020 . 2 . . . . 12 LYS HB3 . 11003 1 111 . 1 1 12 12 LYS HG2 H 1 1.550 0.020 . 1 . . . . 12 LYS HG2 . 11003 1 112 . 1 1 12 12 LYS HG3 H 1 1.550 0.020 . 1 . . . . 12 LYS HG3 . 11003 1 113 . 1 1 12 12 LYS HD2 H 1 1.710 0.020 . 1 . . . . 12 LYS HD2 . 11003 1 114 . 1 1 12 12 LYS HD3 H 1 1.710 0.020 . 1 . . . . 12 LYS HD3 . 11003 1 115 . 1 1 12 12 LYS HE2 H 1 2.970 0.020 . 1 . . . . 12 LYS HE2 . 11003 1 116 . 1 1 12 12 LYS HE3 H 1 2.970 0.020 . 1 . . . . 12 LYS HE3 . 11003 1 117 . 1 1 13 13 SER H H 1 7.800 0.020 . 1 . . . . 13 SER H . 11003 1 118 . 1 1 13 13 SER HA H 1 4.280 0.020 . 1 . . . . 13 SER HA . 11003 1 119 . 1 1 13 13 SER HB2 H 1 3.860 0.020 . 2 . . . . 13 SER HB2 . 11003 1 120 . 1 1 13 13 SER HB3 H 1 3.970 0.020 . 2 . . . . 13 SER HB3 . 11003 1 121 . 1 1 14 14 LEU H H 1 7.820 0.020 . 1 . . . . 14 LEU H . 11003 1 122 . 1 1 14 14 LEU HA H 1 4.150 0.020 . 1 . . . . 14 LEU HA . 11003 1 123 . 1 1 14 14 LEU HB2 H 1 1.830 0.020 . 1 . . . . 14 LEU HB2 . 11003 1 124 . 1 1 14 14 LEU HB3 H 1 1.830 0.020 . 1 . . . . 14 LEU HB3 . 11003 1 125 . 1 1 14 14 LEU HG H 1 1.600 0.020 . 1 . . . . 14 LEU HG . 11003 1 126 . 1 1 14 14 LEU HD11 H 1 0.870 0.020 . 1 . . . . 14 LEU HD1 . 11003 1 127 . 1 1 14 14 LEU HD12 H 1 0.870 0.020 . 1 . . . . 14 LEU HD1 . 11003 1 128 . 1 1 14 14 LEU HD13 H 1 0.870 0.020 . 1 . . . . 14 LEU HD1 . 11003 1 129 . 1 1 14 14 LEU HD21 H 1 0.870 0.020 . 1 . . . . 14 LEU HD2 . 11003 1 130 . 1 1 14 14 LEU HD22 H 1 0.870 0.020 . 1 . . . . 14 LEU HD2 . 11003 1 131 . 1 1 14 14 LEU HD23 H 1 0.870 0.020 . 1 . . . . 14 LEU HD2 . 11003 1 132 . 1 1 14 14 LEU N N 15 119.780 0.500 . 1 . . . . 14 LEU N . 11003 1 133 . 1 1 15 15 LYS H H 1 7.680 0.020 . 1 . . . . 15 LYS H . 11003 1 134 . 1 1 15 15 LYS HA H 1 4.150 0.020 . 1 . . . . 15 LYS HA . 11003 1 135 . 1 1 15 15 LYS HB2 H 1 1.910 0.020 . 2 . . . . 15 LYS HB2 . 11003 1 136 . 1 1 15 15 LYS HB3 H 1 1.940 0.020 . 2 . . . . 15 LYS HB3 . 11003 1 137 . 1 1 15 15 LYS HG2 H 1 1.480 0.020 . 1 . . . . 15 LYS HG2 . 11003 1 138 . 1 1 15 15 LYS HG3 H 1 1.480 0.020 . 1 . . . . 15 LYS HG3 . 11003 1 139 . 1 1 15 15 LYS HD2 H 1 1.550 0.020 . 2 . . . . 15 LYS HD2 . 11003 1 140 . 1 1 15 15 LYS HD3 H 1 1.570 0.020 . 2 . . . . 15 LYS HD3 . 11003 1 141 . 1 1 15 15 LYS HE2 H 1 2.980 0.020 . 1 . . . . 15 LYS HE2 . 11003 1 142 . 1 1 15 15 LYS HE3 H 1 2.980 0.020 . 1 . . . . 15 LYS HE3 . 11003 1 143 . 1 1 16 16 ARG H H 1 7.810 0.020 . 1 . . . . 16 ARG H . 11003 1 144 . 1 1 16 16 ARG HA H 1 4.280 0.020 . 1 . . . . 16 ARG HA . 11003 1 145 . 1 1 16 16 ARG HB2 H 1 1.860 0.020 . 2 . . . . 16 ARG HB2 . 11003 1 146 . 1 1 16 16 ARG HB3 H 1 1.980 0.020 . 2 . . . . 16 ARG HB3 . 11003 1 147 . 1 1 16 16 ARG HG2 H 1 1.710 0.020 . 1 . . . . 16 ARG HG2 . 11003 1 148 . 1 1 16 16 ARG HG3 H 1 1.710 0.020 . 1 . . . . 16 ARG HG3 . 11003 1 149 . 1 1 16 16 ARG HD2 H 1 3.210 0.020 . 1 . . . . 16 ARG HD2 . 11003 1 150 . 1 1 16 16 ARG HD3 H 1 3.210 0.020 . 1 . . . . 16 ARG HD3 . 11003 1 151 . 1 1 16 16 ARG HE H 1 7.470 0.020 . 1 . . . . 16 ARG HE . 11003 1 152 . 1 1 17 17 LEU H H 1 7.750 0.020 . 1 . . . . 17 LEU H . 11003 1 153 . 1 1 17 17 LEU HA H 1 4.290 0.020 . 1 . . . . 17 LEU HA . 11003 1 154 . 1 1 17 17 LEU HB2 H 1 1.730 0.020 . 2 . . . . 17 LEU HB2 . 11003 1 155 . 1 1 17 17 LEU HB3 H 1 1.760 0.020 . 2 . . . . 17 LEU HB3 . 11003 1 156 . 1 1 17 17 LEU HG H 1 1.640 0.020 . 1 . . . . 17 LEU HG . 11003 1 157 . 1 1 17 17 LEU HD11 H 1 0.830 0.020 . 2 . . . . 17 LEU HD1 . 11003 1 158 . 1 1 17 17 LEU HD12 H 1 0.830 0.020 . 2 . . . . 17 LEU HD1 . 11003 1 159 . 1 1 17 17 LEU HD13 H 1 0.830 0.020 . 2 . . . . 17 LEU HD1 . 11003 1 160 . 1 1 17 17 LEU HD21 H 1 0.920 0.020 . 2 . . . . 17 LEU HD2 . 11003 1 161 . 1 1 17 17 LEU HD22 H 1 0.920 0.020 . 2 . . . . 17 LEU HD2 . 11003 1 162 . 1 1 17 17 LEU HD23 H 1 0.920 0.020 . 2 . . . . 17 LEU HD2 . 11003 1 163 . 1 1 17 17 LEU N N 15 119.380 0.500 . 1 . . . . 17 LEU N . 11003 1 164 . 1 1 18 18 GLY H H 1 7.590 0.020 . 1 . . . . 18 GLY H . 11003 1 165 . 1 1 18 18 GLY HA2 H 1 3.720 0.020 . 2 . . . . 18 GLY HA2 . 11003 1 166 . 1 1 18 18 GLY HA3 H 1 3.760 0.020 . 2 . . . . 18 GLY HA3 . 11003 1 stop_ save_