data_18114 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18114 _Entry.Title ; Solution structure of human LL-23 bound to membrane-mimetic micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-11-30 _Entry.Accession_date 2011-11-30 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details 'Structure, dynamics, antimicrobial and immune modulating activities of LL-23 and its single-residue variants mutated based on homologous primate cathelicidins' _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 Guangshun Wang . . . 18114 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18114 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial and innate immune modulating peptide' . 18114 cathelicidin . 18114 Dodecylphosphocholine . 18114 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18114 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 59 18114 '15N chemical shifts' 22 18114 '1H chemical shifts' 176 18114 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 2 . . 2012-05-10 2011-11-30 update BMRB 'update entry citation' 18114 1 . . 2012-01-17 2011-11-30 original author 'original release' 18114 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K6O LL-37 18114 PDB 2LMF 'BMRB Entry Tracking System' 18114 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18114 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22185690 _Citation.Full_citation . _Citation.Title 'Structure, dynamics, and antimicrobial and immune modulatory activities of human LL-23 and its single-residue variants mutated on the basis of homologous primate cathelicidins.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 51 _Citation.Journal_issue 2 _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 653 _Citation.Page_last 664 _Citation.Year 2012 _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 Guangshun Wang . . . 18114 1 2 Melissa Elliott . . . 18114 1 3 Anna Cogen . L. . 18114 1 4 Edward Ezell . L. . 18114 1 5 Richard Gallo . L. . 18114 1 6 Robert Hancock . E.W. . 18114 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18114 _Assembly.ID 1 _Assembly.Name 'human LL-23' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _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 'human LL-23' 1 $LL23 A . yes native no no . . . 18114 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_LL23 _Entity.Sf_category entity _Entity.Sf_framecode LL23 _Entity.Entry_ID 18114 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; LLGDFFRKSKEKIGKEFKRI VQR ; _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 23 _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 2831.435 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 15876 . LL-37 . . . . . 100.00 37 100.00 100.00 4.00e-05 . . . . 18114 1 2 no PDB 2K6O . "Human Ll-37 Structure" . . . . . 100.00 37 100.00 100.00 4.00e-05 . . . . 18114 1 3 no PDB 2LMF . "Solution Structure Of Human Ll-23 Bound To Membrane-Mimetic Micelles" . . . . . 100.00 23 100.00 100.00 5.35e-05 . . . . 18114 1 4 no DBJ BAJ20821 . "cathelicidin antimicrobial peptide [synthetic construct]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 5 no EMBL CAA61805 . "CAP-18 protein [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 6 no EMBL CAA86115 . "FALL-39 peptide antibiotic [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 2.90e-05 . . . . 18114 1 7 no EMBL CAG33364 . "CAMP [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 8 no EMBL CAG46759 . "CAMP [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 2.90e-05 . . . . 18114 1 9 no GB AAA74084 . "CAP18 precursor [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 10 no GB AAC02634 . "antimicrobial protein CAP18 precursor [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 11 no GB AAG40802 . "cationic antimicrobial protein [Macaca mulatta]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 12 no GB AAH55089 . "Cathelicidin antimicrobial peptide [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 13 no GB AAN78318 . "CAP18 [Homo sapiens]" . . . . . 100.00 170 100.00 100.00 2.90e-05 . . . . 18114 1 14 no REF NP_001065283 . "cathelicidin antimicrobial peptide precursor [Pan troglodytes]" . . . . . 100.00 170 100.00 100.00 2.99e-05 . . . . 18114 1 15 no REF NP_004336 . "cathelicidin antimicrobial peptide preproprotein [Homo sapiens]" . . . . . 100.00 173 100.00 100.00 3.01e-05 . . . . 18114 1 16 no REF XP_003818474 . "PREDICTED: cathelicidin antimicrobial peptide [Pan paniscus]" . . . . . 100.00 173 100.00 100.00 3.01e-05 . . . . 18114 1 17 no SP P49913 . "RecName: Full=Cathelicidin antimicrobial peptide; AltName: Full=18 kDa cationic antimicrobial protein; Short=CAP-18; Short=hCAP" . . . . . 100.00 170 100.00 100.00 3.02e-05 . . . . 18114 1 18 no SP Q1KLX1 . "RecName: Full=Cathelicidin antimicrobial peptide; Contains: RecName: Full=Antibacterial protein FALL-39; AltName: Full=FALL-39 " . . . . . 100.00 170 100.00 100.00 2.99e-05 . . . . 18114 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 . LEU . 18114 1 2 . LEU . 18114 1 3 . GLY . 18114 1 4 . ASP . 18114 1 5 . PHE . 18114 1 6 . PHE . 18114 1 7 . ARG . 18114 1 8 . LYS . 18114 1 9 . SER . 18114 1 10 . LYS . 18114 1 11 . GLU . 18114 1 12 . LYS . 18114 1 13 . ILE . 18114 1 14 . GLY . 18114 1 15 . LYS . 18114 1 16 . GLU . 18114 1 17 . PHE . 18114 1 18 . LYS . 18114 1 19 . ARG . 18114 1 20 . ILE . 18114 1 21 . VAL . 18114 1 22 . GLN . 18114 1 23 . ARG . 18114 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 . LEU 1 1 18114 1 . LEU 2 2 18114 1 . GLY 3 3 18114 1 . ASP 4 4 18114 1 . PHE 5 5 18114 1 . PHE 6 6 18114 1 . ARG 7 7 18114 1 . LYS 8 8 18114 1 . SER 9 9 18114 1 . LYS 10 10 18114 1 . GLU 11 11 18114 1 . LYS 12 12 18114 1 . ILE 13 13 18114 1 . GLY 14 14 18114 1 . LYS 15 15 18114 1 . GLU 16 16 18114 1 . PHE 17 17 18114 1 . LYS 18 18 18114 1 . ARG 19 19 18114 1 . ILE 20 20 18114 1 . VAL 21 21 18114 1 . GLN 22 22 18114 1 . ARG 23 23 18114 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 18114 _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 $LL23 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18114 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 18114 _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 $LL23 . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32a+ . . . . . . 18114 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18114 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mM peptide and 120 mM dodecylphosphocholine' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 LL-23 'natural abundance' . . 1 $LL23 . . 2 . . mM . . . . 18114 1 2 dodecylphosphocholine 'natural abundance' . . . . . . 120 . . mM . . . . 18114 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18114 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 18114 _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 6 . pH 18114 1 pressure 1 . atm 18114 1 temperature 310 . K 18114 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18114 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18114 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18114 1 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 18114 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18114 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400 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 18114 _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 Varian INOVA . 600 . . . 18114 1 2 spectrometer_2 Bruker DMX . 400 . . . 18114 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 18114 _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_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18114 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18114 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18114 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18114 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18114 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18114 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 18114 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18114 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18114 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18114 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 18114 _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' . . . 18114 1 4 '2D 1H-1H TOCSY' . . . 18114 1 6 '2D 1H-13C HSQC aromatic' . . . 18114 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 LEU HA H 1 4.0677 . . 1 . . . A 1 LEU HA . 18114 1 2 . 1 1 1 1 LEU HD11 H 1 0.9895 . . . . . . A 1 LEU HD11 . 18114 1 3 . 1 1 1 1 LEU HD12 H 1 0.9895 . . . . . . A 1 LEU HD12 . 18114 1 4 . 1 1 1 1 LEU HD13 H 1 0.9895 . . . . . . A 1 LEU HD13 . 18114 1 5 . 1 1 1 1 LEU HD21 H 1 0.9562 . . . . . . A 1 LEU HD21 . 18114 1 6 . 1 1 1 1 LEU HD22 H 1 0.9562 . . . . . . A 1 LEU HD22 . 18114 1 7 . 1 1 1 1 LEU HD23 H 1 0.9562 . . . . . . A 1 LEU HD23 . 18114 1 8 . 1 1 1 1 LEU CA C 13 55.5376 . . 1 . . . A 1 LEU CA . 18114 1 9 . 1 1 1 1 LEU CD1 C 13 24.7350 . . 2 . . . A 1 LEU CD1 . 18114 1 10 . 1 1 1 1 LEU CD2 C 13 24.2936 . . 2 . . . A 1 LEU CD2 . 18114 1 11 . 1 1 2 2 LEU H H 1 9.4206 . . 1 . . . A 2 LEU H . 18114 1 12 . 1 1 2 2 LEU HA H 1 4.1527 . . 1 . . . A 2 LEU HA . 18114 1 13 . 1 1 2 2 LEU HD11 H 1 0.9178 . . . . . . A 2 LEU HD11 . 18114 1 14 . 1 1 2 2 LEU HD12 H 1 0.9178 . . . . . . A 2 LEU HD12 . 18114 1 15 . 1 1 2 2 LEU HD13 H 1 0.9178 . . . . . . A 2 LEU HD13 . 18114 1 16 . 1 1 2 2 LEU HD21 H 1 0.8654 . . . . . . A 2 LEU HD21 . 18114 1 17 . 1 1 2 2 LEU HD22 H 1 0.8654 . . . . . . A 2 LEU HD22 . 18114 1 18 . 1 1 2 2 LEU HD23 H 1 0.8654 . . . . . . A 2 LEU HD23 . 18114 1 19 . 1 1 2 2 LEU CD1 C 13 25.2261 . . 2 . . . A 2 LEU CD1 . 18114 1 20 . 1 1 2 2 LEU CD2 C 13 24.2899 . . 2 . . . A 2 LEU CD2 . 18114 1 21 . 1 1 3 3 GLY H H 1 9.0854 . . 1 . . . A 3 GLY H . 18114 1 22 . 1 1 3 3 GLY HA2 H 1 4.0510 . . 2 . . . A 3 GLY HA2 . 18114 1 23 . 1 1 3 3 GLY HA3 H 1 3.8390 . . 2 . . . A 3 GLY HA3 . 18114 1 24 . 1 1 3 3 GLY CA C 13 47.4587 . . 1 . . . A 3 GLY CA . 18114 1 25 . 1 1 3 3 GLY N N 15 107.5918 . . 1 . . . A 3 GLY N . 18114 1 26 . 1 1 4 4 ASP H H 1 8.0891 . . 1 . . . A 4 ASP H . 18114 1 27 . 1 1 4 4 ASP HA H 1 4.5385 . . 1 . . . A 4 ASP HA . 18114 1 28 . 1 1 4 4 ASP HB2 H 1 2.7210 . . . . . . A 4 ASP HB2 . 18114 1 29 . 1 1 4 4 ASP HB3 H 1 2.7210 . . . . . . A 4 ASP HB3 . 18114 1 30 . 1 1 4 4 ASP CA C 13 56.8875 . . 1 . . . A 4 ASP CA . 18114 1 31 . 1 1 4 4 ASP CB C 13 41.0141 . . 1 . . . A 4 ASP CB . 18114 1 32 . 1 1 4 4 ASP N N 15 121.2750 . . 1 . . . A 4 ASP N . 18114 1 33 . 1 1 5 5 PHE H H 1 8.1883 . . 1 . . . A 5 PHE H . 18114 1 34 . 1 1 5 5 PHE HA H 1 4.1958 . . 1 . . . A 5 PHE HA . 18114 1 35 . 1 1 5 5 PHE HB2 H 1 3.3058 . . 2 . . . A 5 PHE HB2 . 18114 1 36 . 1 1 5 5 PHE HB3 H 1 2.9783 . . 2 . . . A 5 PHE HB3 . 18114 1 37 . 1 1 5 5 PHE HD1 H 1 6.9450 . . . . . . A 5 PHE HD1 . 18114 1 38 . 1 1 5 5 PHE HD2 H 1 6.9450 . . . . . . A 5 PHE HD2 . 18114 1 39 . 1 1 5 5 PHE HE1 H 1 7.1280 . . . . . . A 5 PHE HE1 . 18114 1 40 . 1 1 5 5 PHE HE2 H 1 7.1280 . . . . . . A 5 PHE HE2 . 18114 1 41 . 1 1 5 5 PHE HZ H 1 7.1030 . . 1 . . . A 5 PHE HZ . 18114 1 42 . 1 1 5 5 PHE CA C 13 61.5221 . . 1 . . . A 5 PHE CA . 18114 1 43 . 1 1 5 5 PHE CB C 13 39.1828 . . 1 . . . A 5 PHE CB . 18114 1 44 . 1 1 5 5 PHE CD1 C 13 131.5080 . . . . . . A 5 PHE CD1 . 18114 1 45 . 1 1 5 5 PHE CD2 C 13 131.5080 . . . . . . A 5 PHE CD2 . 18114 1 46 . 1 1 5 5 PHE CE1 C 13 131.4320 . . . . . . A 5 PHE CE1 . 18114 1 47 . 1 1 5 5 PHE CE2 C 13 131.4320 . . . . . . A 5 PHE CE2 . 18114 1 48 . 1 1 5 5 PHE CZ C 13 129.4850 . . 1 . . . A 5 PHE CZ . 18114 1 49 . 1 1 5 5 PHE N N 15 120.4068 . . 1 . . . A 5 PHE N . 18114 1 50 . 1 1 6 6 PHE H H 1 8.6227 . . 1 . . . A 6 PHE H . 18114 1 51 . 1 1 6 6 PHE HA H 1 4.1010 . . 1 . . . A 6 PHE HA . 18114 1 52 . 1 1 6 6 PHE HB2 H 1 3.2445 . . 2 . . . A 6 PHE HB2 . 18114 1 53 . 1 1 6 6 PHE HB3 H 1 3.1670 . . 2 . . . A 6 PHE HB3 . 18114 1 54 . 1 1 6 6 PHE HD1 H 1 7.2700 . . . . . . A 6 PHE HD1 . 18114 1 55 . 1 1 6 6 PHE HD2 H 1 7.2700 . . . . . . A 6 PHE HD2 . 18114 1 56 . 1 1 6 6 PHE HE1 H 1 7.2800 . . . . . . A 6 PHE HE1 . 18114 1 57 . 1 1 6 6 PHE HE2 H 1 7.2800 . . . . . . A 6 PHE HE2 . 18114 1 58 . 1 1 6 6 PHE HZ H 1 7.1920 . . 1 . . . A 6 PHE HZ . 18114 1 59 . 1 1 6 6 PHE CA C 13 61.0587 . . 1 . . . A 6 PHE CA . 18114 1 60 . 1 1 6 6 PHE CB C 13 39.1982 . . 1 . . . A 6 PHE CB . 18114 1 61 . 1 1 6 6 PHE CD1 C 13 131.6894 . . . . . . A 6 PHE CD1 . 18114 1 62 . 1 1 6 6 PHE CD2 C 13 131.6894 . . . . . . A 6 PHE CD2 . 18114 1 63 . 1 1 6 6 PHE CE1 C 13 131.0182 . . . . . . A 6 PHE CE1 . 18114 1 64 . 1 1 6 6 PHE CE2 C 13 131.0182 . . . . . . A 6 PHE CE2 . 18114 1 65 . 1 1 6 6 PHE CZ C 13 129.4554 . . 1 . . . A 6 PHE CZ . 18114 1 66 . 1 1 6 6 PHE N N 15 119.7527 . . 1 . . . A 6 PHE N . 18114 1 67 . 1 1 7 7 ARG H H 1 8.2087 . . 1 . . . A 7 ARG H . 18114 1 68 . 1 1 7 7 ARG HA H 1 3.8340 . . 1 . . . A 7 ARG HA . 18114 1 69 . 1 1 7 7 ARG HB2 H 1 2.0170 . . 2 . . . A 7 ARG HB2 . 18114 1 70 . 1 1 7 7 ARG HB3 H 1 1.9260 . . 2 . . . A 7 ARG HB3 . 18114 1 71 . 1 1 7 7 ARG HG2 H 1 1.8340 . . 2 . . . A 7 ARG HG2 . 18114 1 72 . 1 1 7 7 ARG HG3 H 1 1.5950 . . 2 . . . A 7 ARG HG3 . 18114 1 73 . 1 1 7 7 ARG HD2 H 1 3.2920 . . 2 . . . A 7 ARG HD2 . 18114 1 74 . 1 1 7 7 ARG HD3 H 1 3.2330 . . 2 . . . A 7 ARG HD3 . 18114 1 75 . 1 1 7 7 ARG HE H 1 7.5365 . . 1 . . . A 7 ARG HE . 18114 1 76 . 1 1 7 7 ARG CA C 13 60.2849 . . 1 . . . A 7 ARG CA . 18114 1 77 . 1 1 7 7 ARG CB C 13 30.3476 . . 1 . . . A 7 ARG CB . 18114 1 78 . 1 1 7 7 ARG N N 15 119.2181 . . 1 . . . A 7 ARG N . 18114 1 79 . 1 1 8 8 LYS H H 1 8.1943 . . 1 . . . A 8 LYS H . 18114 1 80 . 1 1 8 8 LYS HA H 1 4.1180 . . 1 . . . A 8 LYS HA . 18114 1 81 . 1 1 8 8 LYS HB2 H 1 1.8360 . . . . . . A 8 LYS HB2 . 18114 1 82 . 1 1 8 8 LYS HB3 H 1 1.8360 . . . . . . A 8 LYS HB3 . 18114 1 83 . 1 1 8 8 LYS HG2 H 1 1.5276 . . 2 . . . A 8 LYS HG2 . 18114 1 84 . 1 1 8 8 LYS HG3 H 1 1.4705 . . 2 . . . A 8 LYS HG3 . 18114 1 85 . 1 1 8 8 LYS HD2 H 1 1.6701 . . 2 . . . A 8 LYS HD2 . 18114 1 86 . 1 1 8 8 LYS HD3 H 1 1.6261 . . 2 . . . A 8 LYS HD3 . 18114 1 87 . 1 1 8 8 LYS HE2 H 1 2.9204 . . . . . . A 8 LYS HE2 . 18114 1 88 . 1 1 8 8 LYS HE3 H 1 2.9204 . . . . . . A 8 LYS HE3 . 18114 1 89 . 1 1 8 8 LYS N N 15 118.0919 . . 1 . . . A 8 LYS N . 18114 1 90 . 1 1 9 9 SER H H 1 7.9301 . . 1 . . . A 9 SER H . 18114 1 91 . 1 1 9 9 SER HA H 1 4.1613 . . 1 . . . A 9 SER HA . 18114 1 92 . 1 1 9 9 SER HB2 H 1 3.6703 . . 2 . . . A 9 SER HB2 . 18114 1 93 . 1 1 9 9 SER HB3 H 1 3.5328 . . 2 . . . A 9 SER HB3 . 18114 1 94 . 1 1 9 9 SER CB C 13 63.0695 . . 1 . . . A 9 SER CB . 18114 1 95 . 1 1 9 9 SER N N 15 115.7454 . . 1 . . . A 9 SER N . 18114 1 96 . 1 1 10 10 LYS H H 1 7.9939 . . 1 . . . A 10 LYS H . 18114 1 97 . 1 1 10 10 LYS HA H 1 3.6908 . . 1 . . . A 10 LYS HA . 18114 1 98 . 1 1 10 10 LYS HB2 H 1 1.7663 . . 2 . . . A 10 LYS HB2 . 18114 1 99 . 1 1 10 10 LYS HB3 H 1 1.6959 . . 2 . . . A 10 LYS HB3 . 18114 1 100 . 1 1 10 10 LYS HG2 H 1 1.3114 . . . . . . A 10 LYS HG2 . 18114 1 101 . 1 1 10 10 LYS HG3 H 1 1.3114 . . . . . . A 10 LYS HG3 . 18114 1 102 . 1 1 10 10 LYS HD2 H 1 1.6053 . . . . . . A 10 LYS HD2 . 18114 1 103 . 1 1 10 10 LYS HD3 H 1 1.6053 . . . . . . A 10 LYS HD3 . 18114 1 104 . 1 1 10 10 LYS HE2 H 1 2.8130 . . . . . . A 10 LYS HE2 . 18114 1 105 . 1 1 10 10 LYS HE3 H 1 2.8130 . . . . . . A 10 LYS HE3 . 18114 1 106 . 1 1 10 10 LYS CA C 13 60.5066 . . 1 . . . A 10 LYS CA . 18114 1 107 . 1 1 10 10 LYS N N 15 121.9657 . . 1 . . . A 10 LYS N . 18114 1 108 . 1 1 11 11 GLU H H 1 8.0011 . . 1 . . . A 11 GLU H . 18114 1 109 . 1 1 11 11 GLU HA H 1 4.0392 . . 1 . . . A 11 GLU HA . 18114 1 110 . 1 1 11 11 GLU HB2 H 1 2.0819 . . . . . . A 11 GLU HB2 . 18114 1 111 . 1 1 11 11 GLU HB3 H 1 2.0819 . . . . . . A 11 GLU HB3 . 18114 1 112 . 1 1 11 11 GLU HG2 H 1 2.3711 . . 2 . . . A 11 GLU HG2 . 18114 1 113 . 1 1 11 11 GLU HG3 H 1 2.2106 . . 2 . . . A 11 GLU HG3 . 18114 1 114 . 1 1 11 11 GLU CA C 13 59.2531 . . 1 . . . A 11 GLU CA . 18114 1 115 . 1 1 11 11 GLU CB C 13 29.1671 . . 1 . . . A 11 GLU CB . 18114 1 116 . 1 1 11 11 GLU CG C 13 36.3419 . . 1 . . . A 11 GLU CG . 18114 1 117 . 1 1 11 11 GLU N N 15 118.7962 . . 1 . . . A 11 GLU N . 18114 1 118 . 1 1 12 12 LYS H H 1 7.8734 . . 1 . . . A 12 LYS H . 18114 1 119 . 1 1 12 12 LYS HA H 1 4.1135 . . 1 . . . A 12 LYS HA . 18114 1 120 . 1 1 12 12 LYS HD2 H 1 1.7262 . . . . . . A 12 LYS HD2 . 18114 1 121 . 1 1 12 12 LYS HD3 H 1 1.7262 . . . . . . A 12 LYS HD3 . 18114 1 122 . 1 1 12 12 LYS HE2 H 1 2.8820 . . . . . . A 12 LYS HE2 . 18114 1 123 . 1 1 12 12 LYS HE3 H 1 2.8820 . . . . . . A 12 LYS HE3 . 18114 1 124 . 1 1 12 12 LYS CA C 13 58.7765 . . 1 . . . A 12 LYS CA . 18114 1 125 . 1 1 12 12 LYS N N 15 119.5131 . . 1 . . . A 12 LYS N . 18114 1 126 . 1 1 13 13 ILE H H 1 8.3312 . . 1 . . . A 13 ILE H . 18114 1 127 . 1 1 13 13 ILE HA H 1 3.6817 . . 1 . . . A 13 ILE HA . 18114 1 128 . 1 1 13 13 ILE HB H 1 1.8468 . . 1 . . . A 13 ILE HB . 18114 1 129 . 1 1 13 13 ILE HG13 H 1 1.0197 . . 2 . . . A 13 ILE HG13 . 18114 1 130 . 1 1 13 13 ILE HG21 H 1 0.8592 . . . . . . A 13 ILE HG21 . 18114 1 131 . 1 1 13 13 ILE HG22 H 1 0.8592 . . . . . . A 13 ILE HG22 . 18114 1 132 . 1 1 13 13 ILE HG23 H 1 0.8592 . . . . . . A 13 ILE HG23 . 18114 1 133 . 1 1 13 13 ILE HD11 H 1 0.7916 . . . . . . A 13 ILE HD11 . 18114 1 134 . 1 1 13 13 ILE HD12 H 1 0.7916 . . . . . . A 13 ILE HD12 . 18114 1 135 . 1 1 13 13 ILE HD13 H 1 0.7916 . . . . . . A 13 ILE HD13 . 18114 1 136 . 1 1 13 13 ILE CA C 13 65.0969 . . 1 . . . A 13 ILE CA . 18114 1 137 . 1 1 13 13 ILE CB C 13 38.2487 . . 1 . . . A 13 ILE CB . 18114 1 138 . 1 1 13 13 ILE CG2 C 13 17.7850 . . 1 . . . A 13 ILE CG2 . 18114 1 139 . 1 1 13 13 ILE CD1 C 13 13.6885 . . 1 . . . A 13 ILE CD1 . 18114 1 140 . 1 1 13 13 ILE N N 15 118.3381 . . 1 . . . A 13 ILE N . 18114 1 141 . 1 1 14 14 GLY H H 1 8.3931 . . 1 . . . A 14 GLY H . 18114 1 142 . 1 1 14 14 GLY HA2 H 1 4.0160 . . 2 . . . A 14 GLY HA2 . 18114 1 143 . 1 1 14 14 GLY HA3 H 1 3.7405 . . 2 . . . A 14 GLY HA3 . 18114 1 144 . 1 1 14 14 GLY CA C 13 47.6147 . . 1 . . . A 14 GLY CA . 18114 1 145 . 1 1 14 14 GLY N N 15 106.7881 . . 1 . . . A 14 GLY N . 18114 1 146 . 1 1 15 15 LYS H H 1 7.8926 . . 1 . . . A 15 LYS H . 18114 1 147 . 1 1 15 15 LYS HA H 1 4.0775 . . 1 . . . A 15 LYS HA . 18114 1 148 . 1 1 15 15 LYS HG2 H 1 1.3033 . . . . . . A 15 LYS HG2 . 18114 1 149 . 1 1 15 15 LYS HG3 H 1 1.3033 . . . . . . A 15 LYS HG3 . 18114 1 150 . 1 1 15 15 LYS HD2 H 1 1.5932 . . . . . . A 15 LYS HD2 . 18114 1 151 . 1 1 15 15 LYS HD3 H 1 1.5932 . . . . . . A 15 LYS HD3 . 18114 1 152 . 1 1 15 15 LYS HE2 H 1 2.7785 . . . . . . A 15 LYS HE2 . 18114 1 153 . 1 1 15 15 LYS HE3 H 1 2.7785 . . . . . . A 15 LYS HE3 . 18114 1 154 . 1 1 15 15 LYS CA C 13 59.6878 . . 1 . . . A 15 LYS CA . 18114 1 155 . 1 1 15 15 LYS N N 15 120.5390 . . 1 . . . A 15 LYS N . 18114 1 156 . 1 1 16 16 GLU H H 1 8.0168 . . 1 . . . A 16 GLU H . 18114 1 157 . 1 1 16 16 GLU HA H 1 4.4138 . . 1 . . . A 16 GLU HA . 18114 1 158 . 1 1 16 16 GLU HB2 H 1 2.0973 . . 2 . . . A 16 GLU HB2 . 18114 1 159 . 1 1 16 16 GLU HB3 H 1 2.0261 . . 2 . . . A 16 GLU HB3 . 18114 1 160 . 1 1 16 16 GLU HG2 H 1 2.4677 . . 2 . . . A 16 GLU HG2 . 18114 1 161 . 1 1 16 16 GLU HG3 H 1 2.2264 . . 2 . . . A 16 GLU HG3 . 18114 1 162 . 1 1 16 16 GLU CA C 13 57.8684 . . 1 . . . A 16 GLU CA . 18114 1 163 . 1 1 16 16 GLU CB C 13 28.9907 . . 1 . . . A 16 GLU CB . 18114 1 164 . 1 1 16 16 GLU CG C 13 34.8589 . . 1 . . . A 16 GLU CG . 18114 1 165 . 1 1 16 16 GLU N N 15 118.9794 . . 1 . . . A 16 GLU N . 18114 1 166 . 1 1 17 17 PHE H H 1 8.6395 . . 1 . . . A 17 PHE H . 18114 1 167 . 1 1 17 17 PHE HA H 1 4.1660 . . 1 . . . A 17 PHE HA . 18114 1 168 . 1 1 17 17 PHE HB2 H 1 3.2428 . . 2 . . . A 17 PHE HB2 . 18114 1 169 . 1 1 17 17 PHE HB3 H 1 3.1547 . . 2 . . . A 17 PHE HB3 . 18114 1 170 . 1 1 17 17 PHE HD1 H 1 7.1380 . . . . . . A 17 PHE HD1 . 18114 1 171 . 1 1 17 17 PHE HD2 H 1 7.1380 . . . . . . A 17 PHE HD2 . 18114 1 172 . 1 1 17 17 PHE HE1 H 1 7.1850 . . . . . . A 17 PHE HE1 . 18114 1 173 . 1 1 17 17 PHE HE2 H 1 7.1850 . . . . . . A 17 PHE HE2 . 18114 1 174 . 1 1 17 17 PHE HZ H 1 7.1330 . . 1 . . . A 17 PHE HZ . 18114 1 175 . 1 1 17 17 PHE CA C 13 61.5590 . . 1 . . . A 17 PHE CA . 18114 1 176 . 1 1 17 17 PHE CB C 13 39.1964 . . 1 . . . A 17 PHE CB . 18114 1 177 . 1 1 17 17 PHE CD1 C 13 132.3999 . . . . . . A 17 PHE CD1 . 18114 1 178 . 1 1 17 17 PHE CD2 C 13 132.3999 . . . . . . A 17 PHE CD2 . 18114 1 179 . 1 1 17 17 PHE CE1 C 13 131.0146 . . . . . . A 17 PHE CE1 . 18114 1 180 . 1 1 17 17 PHE CE2 C 13 131.0146 . . . . . . A 17 PHE CE2 . 18114 1 181 . 1 1 17 17 PHE CZ C 13 129.3836 . . 1 . . . A 17 PHE CZ . 18114 1 182 . 1 1 17 17 PHE N N 15 119.5658 . . 1 . . . A 17 PHE N . 18114 1 183 . 1 1 18 18 LYS H H 1 7.9205 . . 1 . . . A 18 LYS H . 18114 1 184 . 1 1 18 18 LYS HA H 1 3.8714 . . 1 . . . A 18 LYS HA . 18114 1 185 . 1 1 18 18 LYS HB2 H 1 1.8929 . . . . . . A 18 LYS HB2 . 18114 1 186 . 1 1 18 18 LYS HB3 H 1 1.8929 . . . . . . A 18 LYS HB3 . 18114 1 187 . 1 1 18 18 LYS HG2 H 1 1.4703 . . . . . . A 18 LYS HG2 . 18114 1 188 . 1 1 18 18 LYS HG3 H 1 1.4703 . . . . . . A 18 LYS HG3 . 18114 1 189 . 1 1 18 18 LYS HD2 H 1 1.6974 . . . . . . A 18 LYS HD2 . 18114 1 190 . 1 1 18 18 LYS HD3 H 1 1.6974 . . . . . . A 18 LYS HD3 . 18114 1 191 . 1 1 18 18 LYS HE2 H 1 2.9496 . . . . . . A 18 LYS HE2 . 18114 1 192 . 1 1 18 18 LYS HE3 H 1 2.9496 . . . . . . A 18 LYS HE3 . 18114 1 193 . 1 1 18 18 LYS CA C 13 59.2382 . . 1 . . . A 18 LYS CA . 18114 1 194 . 1 1 18 18 LYS N N 15 116.8608 . . 1 . . . A 18 LYS N . 18114 1 195 . 1 1 19 19 ARG H H 1 7.6175 . . 1 . . . A 19 ARG H . 18114 1 196 . 1 1 19 19 ARG HA H 1 4.0680 . . 1 . . . A 19 ARG HA . 18114 1 197 . 1 1 19 19 ARG HB2 H 1 1.7130 . . . . . . A 19 ARG HB2 . 18114 1 198 . 1 1 19 19 ARG HB3 H 1 1.7130 . . . . . . A 19 ARG HB3 . 18114 1 199 . 1 1 19 19 ARG HG2 H 1 1.5670 . . . . . . A 19 ARG HG2 . 18114 1 200 . 1 1 19 19 ARG HG3 H 1 1.5670 . . . . . . A 19 ARG HG3 . 18114 1 201 . 1 1 19 19 ARG HD2 H 1 3.3050 . . 2 . . . A 19 ARG HD2 . 18114 1 202 . 1 1 19 19 ARG HD3 H 1 3.1520 . . 2 . . . A 19 ARG HD3 . 18114 1 203 . 1 1 19 19 ARG HE H 1 7.8124 . . 1 . . . A 19 ARG HE . 18114 1 204 . 1 1 19 19 ARG CA C 13 58.7283 . . 1 . . . A 19 ARG CA . 18114 1 205 . 1 1 19 19 ARG N N 15 117.5270 . . 1 . . . A 19 ARG N . 18114 1 206 . 1 1 20 20 ILE H H 1 7.8473 . . 1 . . . A 20 ILE H . 18114 1 207 . 1 1 20 20 ILE HA H 1 3.8317 . . 1 . . . A 20 ILE HA . 18114 1 208 . 1 1 20 20 ILE HB H 1 1.8595 . . 1 . . . A 20 ILE HB . 18114 1 209 . 1 1 20 20 ILE HG13 H 1 1.2057 . . 2 . . . A 20 ILE HG13 . 18114 1 210 . 1 1 20 20 ILE HG21 H 1 0.8640 . . . . . . A 20 ILE HG21 . 18114 1 211 . 1 1 20 20 ILE HG22 H 1 0.8640 . . . . . . A 20 ILE HG22 . 18114 1 212 . 1 1 20 20 ILE HG23 H 1 0.8640 . . . . . . A 20 ILE HG23 . 18114 1 213 . 1 1 20 20 ILE HD11 H 1 0.8390 . . . . . . A 20 ILE HD11 . 18114 1 214 . 1 1 20 20 ILE HD12 H 1 0.8390 . . . . . . A 20 ILE HD12 . 18114 1 215 . 1 1 20 20 ILE HD13 H 1 0.8390 . . . . . . A 20 ILE HD13 . 18114 1 216 . 1 1 20 20 ILE CA C 13 51.0749 . . 1 . . . A 20 ILE CA . 18114 1 217 . 1 1 20 20 ILE CD1 C 13 13.7438 . . 1 . . . A 20 ILE CD1 . 18114 1 218 . 1 1 20 20 ILE N N 15 117.2802 . . 1 . . . A 20 ILE N . 18114 1 219 . 1 1 21 21 VAL H H 1 7.6387 . . 1 . . . A 21 VAL H . 18114 1 220 . 1 1 21 21 VAL HA H 1 3.9990 . . 1 . . . A 21 VAL HA . 18114 1 221 . 1 1 21 21 VAL HB H 1 1.9615 . . 1 . . . A 21 VAL HB . 18114 1 222 . 1 1 21 21 VAL HG11 H 1 0.7040 . . . . . . A 21 VAL HG11 . 18114 1 223 . 1 1 21 21 VAL HG12 H 1 0.7040 . . . . . . A 21 VAL HG12 . 18114 1 224 . 1 1 21 21 VAL HG13 H 1 0.7040 . . . . . . A 21 VAL HG13 . 18114 1 225 . 1 1 21 21 VAL HG21 H 1 0.7040 . . . . . . A 21 VAL HG21 . 18114 1 226 . 1 1 21 21 VAL HG22 H 1 0.7040 . . . . . . A 21 VAL HG22 . 18114 1 227 . 1 1 21 21 VAL HG23 H 1 0.7040 . . . . . . A 21 VAL HG23 . 18114 1 228 . 1 1 21 21 VAL CA C 13 62.8831 . . 1 . . . A 21 VAL CA . 18114 1 229 . 1 1 21 21 VAL CB C 13 31.7946 . . 1 . . . A 21 VAL CB . 18114 1 230 . 1 1 21 21 VAL CG1 C 13 21.0827 . . . . . . A 21 VAL CG1 . 18114 1 231 . 1 1 21 21 VAL CG2 C 13 21.0827 . . . . . . A 21 VAL CG2 . 18114 1 232 . 1 1 21 21 VAL N N 15 114.4173 . . 1 . . . A 21 VAL N . 18114 1 233 . 1 1 22 22 GLN H H 1 7.6635 . . 1 . . . A 22 GLN H . 18114 1 234 . 1 1 22 22 GLN HA H 1 4.2246 . . 1 . . . A 22 GLN HA . 18114 1 235 . 1 1 22 22 GLN HB2 H 1 2.1052 . . 2 . . . A 22 GLN HB2 . 18114 1 236 . 1 1 22 22 GLN HB3 H 1 2.0556 . . 2 . . . A 22 GLN HB3 . 18114 1 237 . 1 1 22 22 GLN HG2 H 1 2.3303 . . . . . . A 22 GLN HG2 . 18114 1 238 . 1 1 22 22 GLN HG3 H 1 2.3303 . . . . . . A 22 GLN HG3 . 18114 1 239 . 1 1 22 22 GLN HE21 H 1 6.8230 . . 2 . . . A 22 GLN HE21 . 18114 1 240 . 1 1 22 22 GLN HE22 H 1 7.6270 . . 2 . . . A 22 GLN HE22 . 18114 1 241 . 1 1 22 22 GLN CA C 13 56.2345 . . 1 . . . A 22 GLN CA . 18114 1 242 . 1 1 22 22 GLN CB C 13 28.9436 . . 1 . . . A 22 GLN CB . 18114 1 243 . 1 1 22 22 GLN CG C 13 34.1685 . . 1 . . . A 22 GLN CG . 18114 1 244 . 1 1 22 22 GLN N N 15 120.3855 . . 1 . . . A 22 GLN N . 18114 1 245 . 1 1 22 22 GLN NE2 N 15 112.2475 . . . . . . A 22 GLN NE2 . 18114 1 246 . 1 1 23 23 ARG H H 1 7.7491 . . 1 . . . A 23 ARG H . 18114 1 247 . 1 1 23 23 ARG HA H 1 4.1255 . . 1 . . . A 23 ARG HA . 18114 1 248 . 1 1 23 23 ARG HB2 H 1 1.8650 . . 2 . . . A 23 ARG HB2 . 18114 1 249 . 1 1 23 23 ARG HB3 H 1 1.6890 . . 2 . . . A 23 ARG HB3 . 18114 1 250 . 1 1 23 23 ARG HG2 H 1 1.5990 . . . . . . A 23 ARG HG2 . 18114 1 251 . 1 1 23 23 ARG HG3 H 1 1.5990 . . . . . . A 23 ARG HG3 . 18114 1 252 . 1 1 23 23 ARG HD2 H 1 3.1785 . . . . . . A 23 ARG HD2 . 18114 1 253 . 1 1 23 23 ARG HD3 H 1 3.1785 . . . . . . A 23 ARG HD3 . 18114 1 254 . 1 1 23 23 ARG HE H 1 7.3681 . . 1 . . . A 23 ARG HE . 18114 1 255 . 1 1 23 23 ARG CA C 13 57.4412 . . 1 . . . A 23 ARG CA . 18114 1 256 . 1 1 23 23 ARG CB C 13 31.5083 . . 1 . . . A 23 ARG CB . 18114 1 257 . 1 1 23 23 ARG N N 15 126.5812 . . 1 . . . A 23 ARG N . 18114 1 stop_ save_