data_30194 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30194 _Entry.Title ; Solution Structure of the C-terminal multimerization domain of the master biofilm-regulator SinR from Bacillus subtilis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-10-13 _Entry.Accession_date 2016-10-13 _Entry.Last_release_date 2016-11-28 _Entry.Original_release_date 2016-11-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _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.ORCID _Entry_author.Entry_ID 1 G. Draughn G. L. . . 30194 2 B. Bobay B. G. . . 30194 3 S. Stowe S. D. . . 30194 4 R. Thompson R. J. . . 30194 5 J. Cavanagh J. . . . 30194 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'biofilm formation' . 30194 'multimerization domain' . 30194 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30194 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 209 30194 '15N chemical shifts' 54 30194 '1H chemical shifts' 312 30194 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 1 . . 2017-10-19 . original BMRB . 30194 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30192 'Solution Structure of SinI, antagonist to the master biofilm-regulator SinR in Bacillus subtilis' 30194 BMRB 30193 'Solution Structure of the N-terminal DNA-binding domain of the master biofilm-regulator SinR from Bacillus subtilis' 30194 PDB 5TN2 'BMRB Entry Tracking System' 30194 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30194 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Solution Structure of the C-terminal multimerization domain of the master biofilm-regulator SinR from Bacillus subtilis ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 G. Draughn G. L. . . 30194 1 2 B. Bobay B. G. . . 30194 1 3 S. Stowe S. D. . . 30194 1 4 R. Thompson R. J. . . 30194 1 5 J. Cavanagh J. . . . 30194 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30194 _Assembly.ID 1 _Assembly.Name 'HTH-type transcriptional regulator SinR' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'entity_1, chain 1' 1 $entity_1 A A yes . . . . . . 30194 1 2 'entity_1, chain 2' 1 $entity_1 B B no . . . . . . 30194 1 3 'entity_1, chain 3' 1 $entity_1 C C no . . . . . . 30194 1 4 'entity_1, chain 4' 1 $entity_1 D D no . . . . . . 30194 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30194 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HTH-type transcriptional regulator SinR' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMEYDGQLDSEWEKLVRD AMTSGVSKKQFREFLDYQKW RKSQKEE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 47 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 69-111' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5722.338 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1 GLY . 30194 1 2 2 SER . 30194 1 3 3 HIS . 30194 1 4 4 MET . 30194 1 5 5 GLU . 30194 1 6 6 TYR . 30194 1 7 7 ASP . 30194 1 8 8 GLY . 30194 1 9 9 GLN . 30194 1 10 10 LEU . 30194 1 11 11 ASP . 30194 1 12 12 SER . 30194 1 13 13 GLU . 30194 1 14 14 TRP . 30194 1 15 15 GLU . 30194 1 16 16 LYS . 30194 1 17 17 LEU . 30194 1 18 18 VAL . 30194 1 19 19 ARG . 30194 1 20 20 ASP . 30194 1 21 21 ALA . 30194 1 22 22 MET . 30194 1 23 23 THR . 30194 1 24 24 SER . 30194 1 25 25 GLY . 30194 1 26 26 VAL . 30194 1 27 27 SER . 30194 1 28 28 LYS . 30194 1 29 29 LYS . 30194 1 30 30 GLN . 30194 1 31 31 PHE . 30194 1 32 32 ARG . 30194 1 33 33 GLU . 30194 1 34 34 PHE . 30194 1 35 35 LEU . 30194 1 36 36 ASP . 30194 1 37 37 TYR . 30194 1 38 38 GLN . 30194 1 39 39 LYS . 30194 1 40 40 TRP . 30194 1 41 41 ARG . 30194 1 42 42 LYS . 30194 1 43 43 SER . 30194 1 44 44 GLN . 30194 1 45 45 LYS . 30194 1 46 46 GLU . 30194 1 47 47 GLU . 30194 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 . GLY 1 1 30194 1 . SER 2 2 30194 1 . HIS 3 3 30194 1 . MET 4 4 30194 1 . GLU 5 5 30194 1 . TYR 6 6 30194 1 . ASP 7 7 30194 1 . GLY 8 8 30194 1 . GLN 9 9 30194 1 . LEU 10 10 30194 1 . ASP 11 11 30194 1 . SER 12 12 30194 1 . GLU 13 13 30194 1 . TRP 14 14 30194 1 . GLU 15 15 30194 1 . LYS 16 16 30194 1 . LEU 17 17 30194 1 . VAL 18 18 30194 1 . ARG 19 19 30194 1 . ASP 20 20 30194 1 . ALA 21 21 30194 1 . MET 22 22 30194 1 . THR 23 23 30194 1 . SER 24 24 30194 1 . GLY 25 25 30194 1 . VAL 26 26 30194 1 . SER 27 27 30194 1 . LYS 28 28 30194 1 . LYS 29 29 30194 1 . GLN 30 30 30194 1 . PHE 31 31 30194 1 . ARG 32 32 30194 1 . GLU 33 33 30194 1 . PHE 34 34 30194 1 . LEU 35 35 30194 1 . ASP 36 36 30194 1 . TYR 37 37 30194 1 . GLN 38 38 30194 1 . LYS 39 39 30194 1 . TRP 40 40 30194 1 . ARG 41 41 30194 1 . LYS 42 42 30194 1 . SER 43 43 30194 1 . GLN 44 44 30194 1 . LYS 45 45 30194 1 . GLU 46 46 30194 1 . GLU 47 47 30194 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 30194 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 224308 organism . 'Bacillus subtilis (strain 168)' firmicutes . . Bacteria . Bacillus subtilis 168 . . . . . . . . . . 'sinR, flaD, sin, BSU24610' . 30194 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 30194 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30194 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30194 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-15N] SinRC, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 90% H2O/10% D2O' _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 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30194 1 2 SinRC [U-15N] . . 1 $entity_1 . . 1 . . mM . . . . 30194 1 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30194 1 4 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 30194 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30194 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30194 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30194 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] SinRC, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 90% H2O/10% D2O' _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 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30194 2 2 SinRC '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30194 2 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30194 2 4 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 30194 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30194 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30194 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30194 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] SinRC, 20 mM MES, 200 mM sodium chloride, 0.02 % sodium azide, 100% D2O' _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 MES 'natural abundance' . . . . . . 20 . . mM . . . . 30194 3 2 SinRC '[U-13C; U-15N]' . . 1 $entity_1 . . 1 . . mM . . . . 30194 3 3 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 30194 3 4 'sodium chloride' 'natural abundance' . . . . . . 200 . . mM . . . . 30194 3 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 30194 3 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 30194 _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 'ionic strength' 200 . mM 30194 1 pH 6 . pH 30194 1 pressure 1 . atm 30194 1 temperature 293 . K 30194 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30194 _Software.ID 1 _Software.Name AMBER _Software.Version 14 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 30194 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30194 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30194 _Software.ID 2 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30194 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30194 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30194 _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' . . 30194 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30194 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30194 _Software.ID 4 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 30194 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30194 4 'peak picking' 30194 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30194 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30194 _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 NMR_spectrometer_1 Bruker Avance . 700 . . . 30194 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 30194 _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 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 3 '3D HNCA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 4 '3D HN(CO)CA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 5 '3D HNCO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 6 '3D HN(CA)CO' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 7 '3D HNCACB' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 10 '3D C(CO)NH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 12 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30194 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30194 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30194 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30194 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30194 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30194 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.04 _Assigned_chem_shift_list.Chem_shift_13C_err 0.5 _Assigned_chem_shift_list.Chem_shift_15N_err 0.5 _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' . . . 30194 1 2 '2D 1H-13C HSQC' . . . 30194 1 3 '3D HNCA' . . . 30194 1 4 '3D HN(CO)CA' . . . 30194 1 5 '3D HNCO' . . . 30194 1 6 '3D HN(CA)CO' . . . 30194 1 7 '3D HNCACB' . . . 30194 1 8 '3D CBCA(CO)NH' . . . 30194 1 9 '3D 1H-15N TOCSY' . . . 30194 1 10 '3D C(CO)NH' . . . 30194 1 11 '3D 1H-15N NOESY' . . . 30194 1 12 '3D 1H-13C NOESY' . . . 30194 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 2 2 SER C C 13 176.1600 0.5 . 1 . . . A 2 SER C . 30194 1 2 . 1 1 2 2 SER CA C 13 63.9000 0.5 . 1 . . . A 2 SER CA . 30194 1 3 . 1 1 2 2 SER CB C 13 64.1300 0.5 . 1 . . . A 2 SER CB . 30194 1 4 . 1 1 3 3 HIS H H 1 7.9960 0.04 . 1 . . . A 3 HIS H . 30194 1 5 . 1 1 3 3 HIS HA H 1 4.8500 0.04 . 1 . . . A 3 HIS HA . 30194 1 6 . 1 1 3 3 HIS HB2 H 1 3.3000 0.04 . 1 . . . A 3 HIS HB2 . 30194 1 7 . 1 1 3 3 HIS HB3 H 1 3.3710 0.04 . 1 . . . A 3 HIS HB3 . 30194 1 8 . 1 1 3 3 HIS HD2 H 1 7.3400 0.04 . 1 . . . A 3 HIS HD2 . 30194 1 9 . 1 1 3 3 HIS HE1 H 1 8.4050 0.04 . 1 . . . A 3 HIS HE1 . 30194 1 10 . 1 1 3 3 HIS CA C 13 56.1750 0.5 . 1 . . . A 3 HIS CA . 30194 1 11 . 1 1 3 3 HIS CB C 13 30.4000 0.5 . 1 . . . A 3 HIS CB . 30194 1 12 . 1 1 3 3 HIS CD2 C 13 120.3500 0.5 . 1 . . . A 3 HIS CD2 . 30194 1 13 . 1 1 3 3 HIS CE1 C 13 137.6950 0.5 . 1 . . . A 3 HIS CE1 . 30194 1 14 . 1 1 3 3 HIS N N 15 127.1580 0.5 . 1 . . . A 3 HIS N . 30194 1 15 . 1 1 4 4 MET H H 1 8.4740 0.04 . 1 . . . A 4 MET H . 30194 1 16 . 1 1 4 4 MET HA H 1 4.4650 0.04 . 1 . . . A 4 MET HA . 30194 1 17 . 1 1 4 4 MET HB2 H 1 2.0680 0.04 . 1 . . . A 4 MET HB2 . 30194 1 18 . 1 1 4 4 MET HB3 H 1 2.1350 0.04 . 1 . . . A 4 MET HB3 . 30194 1 19 . 1 1 4 4 MET HE1 H 1 2.2300 0.04 . 1 . . . A 4 MET HE1 . 30194 1 20 . 1 1 4 4 MET HE2 H 1 2.2300 0.04 . 1 . . . A 4 MET HE2 . 30194 1 21 . 1 1 4 4 MET HE3 H 1 2.2300 0.04 . 1 . . . A 4 MET HE3 . 30194 1 22 . 1 1 4 4 MET C C 13 176.3200 0.5 . 1 . . . A 4 MET C . 30194 1 23 . 1 1 4 4 MET CA C 13 56.4410 0.5 . 1 . . . A 4 MET CA . 30194 1 24 . 1 1 4 4 MET CB C 13 33.3160 0.5 . 1 . . . A 4 MET CB . 30194 1 25 . 1 1 4 4 MET CE C 13 17.5500 0.5 . 1 . . . A 4 MET CE . 30194 1 26 . 1 1 4 4 MET N N 15 122.5420 0.5 . 1 . . . A 4 MET N . 30194 1 27 . 1 1 5 5 GLU H H 1 8.3750 0.04 . 1 . . . A 5 GLU H . 30194 1 28 . 1 1 5 5 GLU HA H 1 4.4250 0.04 . 1 . . . A 5 GLU HA . 30194 1 29 . 1 1 5 5 GLU HB2 H 1 2.0200 0.04 . 1 . . . A 5 GLU HB2 . 30194 1 30 . 1 1 5 5 GLU HB3 H 1 2.1360 0.04 . 1 . . . A 5 GLU HB3 . 30194 1 31 . 1 1 5 5 GLU HG2 H 1 2.3600 0.04 . 1 . . . A 5 GLU HG2 . 30194 1 32 . 1 1 5 5 GLU HG3 H 1 2.4070 0.04 . 1 . . . A 5 GLU HG3 . 30194 1 33 . 1 1 5 5 GLU C C 13 176.2600 0.5 . 1 . . . A 5 GLU C . 30194 1 34 . 1 1 5 5 GLU CA C 13 56.6210 0.5 . 1 . . . A 5 GLU CA . 30194 1 35 . 1 1 5 5 GLU CB C 13 30.7300 0.5 . 1 . . . A 5 GLU CB . 30194 1 36 . 1 1 5 5 GLU CG C 13 36.7400 0.5 . 1 . . . A 5 GLU CG . 30194 1 37 . 1 1 5 5 GLU N N 15 123.0790 0.5 . 1 . . . A 5 GLU N . 30194 1 38 . 1 1 6 6 TYR H H 1 8.2610 0.04 . 1 . . . A 6 TYR H . 30194 1 39 . 1 1 6 6 TYR HA H 1 4.7300 0.04 . 1 . . . A 6 TYR HA . 30194 1 40 . 1 1 6 6 TYR HB2 H 1 3.1100 0.04 . 1 . . . A 6 TYR HB2 . 30194 1 41 . 1 1 6 6 TYR HB3 H 1 3.2000 0.04 . 1 . . . A 6 TYR HB3 . 30194 1 42 . 1 1 6 6 TYR HD1 H 1 7.2950 0.04 . 3 . . . A 6 TYR HD1 . 30194 1 43 . 1 1 6 6 TYR HD2 H 1 7.2950 0.04 . 3 . . . A 6 TYR HD2 . 30194 1 44 . 1 1 6 6 TYR HE1 H 1 6.9800 0.04 . 3 . . . A 6 TYR HE1 . 30194 1 45 . 1 1 6 6 TYR HE2 H 1 6.9800 0.04 . 3 . . . A 6 TYR HE2 . 30194 1 46 . 1 1 6 6 TYR C C 13 175.6700 0.5 . 1 . . . A 6 TYR C . 30194 1 47 . 1 1 6 6 TYR CA C 13 58.0000 0.5 . 1 . . . A 6 TYR CA . 30194 1 48 . 1 1 6 6 TYR CB C 13 39.5000 0.5 . 1 . . . A 6 TYR CB . 30194 1 49 . 1 1 6 6 TYR CD1 C 13 133.5930 0.5 . 1 . . . A 6 TYR CD1 . 30194 1 50 . 1 1 6 6 TYR CD2 C 13 133.5930 0.5 . 1 . . . A 6 TYR CD2 . 30194 1 51 . 1 1 6 6 TYR CE1 C 13 118.4740 0.5 . 1 . . . A 6 TYR CE1 . 30194 1 52 . 1 1 6 6 TYR CE2 C 13 118.4740 0.5 . 1 . . . A 6 TYR CE2 . 30194 1 53 . 1 1 6 6 TYR N N 15 121.2530 0.5 . 1 . . . A 6 TYR N . 30194 1 54 . 1 1 7 7 ASP H H 1 8.3760 0.04 . 1 . . . A 7 ASP H . 30194 1 55 . 1 1 7 7 ASP HA H 1 4.7430 0.04 . 1 . . . A 7 ASP HA . 30194 1 56 . 1 1 7 7 ASP HB2 H 1 2.8100 0.04 . 2 . . . A 7 ASP HB2 . 30194 1 57 . 1 1 7 7 ASP HB3 H 1 2.8100 0.04 . 2 . . . A 7 ASP HB3 . 30194 1 58 . 1 1 7 7 ASP C C 13 176.7100 0.5 . 1 . . . A 7 ASP C . 30194 1 59 . 1 1 7 7 ASP CA C 13 54.4000 0.5 . 1 . . . A 7 ASP CA . 30194 1 60 . 1 1 7 7 ASP CB C 13 41.6490 0.5 . 1 . . . A 7 ASP CB . 30194 1 61 . 1 1 7 7 ASP N N 15 123.4010 0.5 . 1 . . . A 7 ASP N . 30194 1 62 . 1 1 8 8 GLY H H 1 7.7850 0.04 . 1 . . . A 8 GLY H . 30194 1 63 . 1 1 8 8 GLY HA2 H 1 4.1660 0.04 . 2 . . . A 8 GLY HA2 . 30194 1 64 . 1 1 8 8 GLY HA3 H 1 4.1660 0.04 . 2 . . . A 8 GLY HA3 . 30194 1 65 . 1 1 8 8 GLY C C 13 174.1300 0.5 . 1 . . . A 8 GLY C . 30194 1 66 . 1 1 8 8 GLY CA C 13 46.0000 0.5 . 1 . . . A 8 GLY CA . 30194 1 67 . 1 1 8 8 GLY N N 15 109.0920 0.5 . 1 . . . A 8 GLY N . 30194 1 68 . 1 1 9 9 GLN H H 1 8.2510 0.04 . 1 . . . A 9 GLN H . 30194 1 69 . 1 1 9 9 GLN HA H 1 4.4700 0.04 . 1 . . . A 9 GLN HA . 30194 1 70 . 1 1 9 9 GLN HB2 H 1 2.1200 0.04 . 1 . . . A 9 GLN HB2 . 30194 1 71 . 1 1 9 9 GLN HB3 H 1 2.2640 0.04 . 1 . . . A 9 GLN HB3 . 30194 1 72 . 1 1 9 9 GLN HG2 H 1 2.5200 0.04 . 2 . . . A 9 GLN HG2 . 30194 1 73 . 1 1 9 9 GLN HG3 H 1 2.5200 0.04 . 2 . . . A 9 GLN HG3 . 30194 1 74 . 1 1 9 9 GLN HE21 H 1 7.7000 0.04 . 1 . . . A 9 GLN HE21 . 30194 1 75 . 1 1 9 9 GLN HE22 H 1 6.9430 0.04 . 1 . . . A 9 GLN HE22 . 30194 1 76 . 1 1 9 9 GLN C C 13 176.4400 0.5 . 1 . . . A 9 GLN C . 30194 1 77 . 1 1 9 9 GLN CA C 13 56.6200 0.5 . 1 . . . A 9 GLN CA . 30194 1 78 . 1 1 9 9 GLN CB C 13 30.4500 0.5 . 1 . . . A 9 GLN CB . 30194 1 79 . 1 1 9 9 GLN CG C 13 34.3000 0.5 . 1 . . . A 9 GLN CG . 30194 1 80 . 1 1 9 9 GLN CD C 13 180.0530 0.5 . 1 . . . A 9 GLN CD . 30194 1 81 . 1 1 9 9 GLN N N 15 120.1930 0.5 . 1 . . . A 9 GLN N . 30194 1 82 . 1 1 9 9 GLN NE2 N 15 112.9560 0.5 . 1 . . . A 9 GLN NE2 . 30194 1 83 . 1 1 10 10 LEU H H 1 8.6830 0.04 . 1 . . . A 10 LEU H . 30194 1 84 . 1 1 10 10 LEU HA H 1 4.4110 0.04 . 1 . . . A 10 LEU HA . 30194 1 85 . 1 1 10 10 LEU HB2 H 1 1.6940 0.04 . 1 . . . A 10 LEU HB2 . 30194 1 86 . 1 1 10 10 LEU HB3 H 1 1.9530 0.04 . 1 . . . A 10 LEU HB3 . 30194 1 87 . 1 1 10 10 LEU HG H 1 1.9120 0.04 . 1 . . . A 10 LEU HG . 30194 1 88 . 1 1 10 10 LEU HD11 H 1 1.0350 0.04 . 2 . . . A 10 LEU HD11 . 30194 1 89 . 1 1 10 10 LEU HD12 H 1 1.0350 0.04 . 2 . . . A 10 LEU HD12 . 30194 1 90 . 1 1 10 10 LEU HD13 H 1 1.0350 0.04 . 2 . . . A 10 LEU HD13 . 30194 1 91 . 1 1 10 10 LEU HD21 H 1 0.9280 0.04 . 2 . . . A 10 LEU HD21 . 30194 1 92 . 1 1 10 10 LEU HD22 H 1 0.9280 0.04 . 2 . . . A 10 LEU HD22 . 30194 1 93 . 1 1 10 10 LEU HD23 H 1 0.9280 0.04 . 2 . . . A 10 LEU HD23 . 30194 1 94 . 1 1 10 10 LEU C C 13 176.9100 0.5 . 1 . . . A 10 LEU C . 30194 1 95 . 1 1 10 10 LEU CA C 13 55.7130 0.5 . 1 . . . A 10 LEU CA . 30194 1 96 . 1 1 10 10 LEU CB C 13 43.1020 0.5 . 1 . . . A 10 LEU CB . 30194 1 97 . 1 1 10 10 LEU CG C 13 27.9180 0.5 . 1 . . . A 10 LEU CG . 30194 1 98 . 1 1 10 10 LEU CD1 C 13 26.3740 0.5 . 1 . . . A 10 LEU CD1 . 30194 1 99 . 1 1 10 10 LEU CD2 C 13 24.3160 0.5 . 1 . . . A 10 LEU CD2 . 30194 1 100 . 1 1 10 10 LEU N N 15 123.7980 0.5 . 1 . . . A 10 LEU N . 30194 1 101 . 1 1 11 11 ASP H H 1 7.9100 0.04 . 1 . . . A 11 ASP H . 30194 1 102 . 1 1 11 11 ASP HA H 1 4.8300 0.04 . 1 . . . A 11 ASP HA . 30194 1 103 . 1 1 11 11 ASP HB2 H 1 3.1100 0.04 . 1 . . . A 11 ASP HB2 . 30194 1 104 . 1 1 11 11 ASP HB3 H 1 3.3200 0.04 . 1 . . . A 11 ASP HB3 . 30194 1 105 . 1 1 11 11 ASP C C 13 176.7300 0.5 . 1 . . . A 11 ASP C . 30194 1 106 . 1 1 11 11 ASP CA C 13 54.1500 0.5 . 1 . . . A 11 ASP CA . 30194 1 107 . 1 1 11 11 ASP CB C 13 42.8000 0.5 . 1 . . . A 11 ASP CB . 30194 1 108 . 1 1 11 11 ASP N N 15 122.6910 0.5 . 1 . . . A 11 ASP N . 30194 1 109 . 1 1 12 12 SER H H 1 8.8450 0.04 . 1 . . . A 12 SER H . 30194 1 110 . 1 1 12 12 SER HA H 1 4.4600 0.04 . 1 . . . A 12 SER HA . 30194 1 111 . 1 1 12 12 SER HB2 H 1 4.1450 0.04 . 2 . . . A 12 SER HB2 . 30194 1 112 . 1 1 12 12 SER HB3 H 1 4.1450 0.04 . 2 . . . A 12 SER HB3 . 30194 1 113 . 1 1 12 12 SER C C 13 176.9700 0.5 . 1 . . . A 12 SER C . 30194 1 114 . 1 1 12 12 SER CA C 13 62.2660 0.5 . 1 . . . A 12 SER CA . 30194 1 115 . 1 1 12 12 SER CB C 13 63.6400 0.5 . 1 . . . A 12 SER CB . 30194 1 116 . 1 1 12 12 SER N N 15 119.0540 0.5 . 1 . . . A 12 SER N . 30194 1 117 . 1 1 13 13 GLU H H 1 8.4340 0.04 . 1 . . . A 13 GLU H . 30194 1 118 . 1 1 13 13 GLU HA H 1 4.2900 0.04 . 1 . . . A 13 GLU HA . 30194 1 119 . 1 1 13 13 GLU HB2 H 1 1.9300 0.04 . 1 . . . A 13 GLU HB2 . 30194 1 120 . 1 1 13 13 GLU HB3 H 1 2.1440 0.04 . 1 . . . A 13 GLU HB3 . 30194 1 121 . 1 1 13 13 GLU HG2 H 1 2.2600 0.04 . 1 . . . A 13 GLU HG2 . 30194 1 122 . 1 1 13 13 GLU HG3 H 1 2.5400 0.04 . 1 . . . A 13 GLU HG3 . 30194 1 123 . 1 1 13 13 GLU C C 13 179.9250 0.5 . 1 . . . A 13 GLU C . 30194 1 124 . 1 1 13 13 GLU CA C 13 59.5660 0.5 . 1 . . . A 13 GLU CA . 30194 1 125 . 1 1 13 13 GLU CB C 13 29.9440 0.5 . 1 . . . A 13 GLU CB . 30194 1 126 . 1 1 13 13 GLU CG C 13 37.0000 0.5 . 1 . . . A 13 GLU CG . 30194 1 127 . 1 1 13 13 GLU N N 15 123.3880 0.5 . 1 . . . A 13 GLU N . 30194 1 128 . 1 1 14 14 TRP H H 1 8.6850 0.04 . 1 . . . A 14 TRP H . 30194 1 129 . 1 1 14 14 TRP HA H 1 4.7200 0.04 . 1 . . . A 14 TRP HA . 30194 1 130 . 1 1 14 14 TRP HB2 H 1 3.3800 0.04 . 1 . . . A 14 TRP HB2 . 30194 1 131 . 1 1 14 14 TRP HB3 H 1 3.4170 0.04 . 1 . . . A 14 TRP HB3 . 30194 1 132 . 1 1 14 14 TRP HD1 H 1 7.5460 0.04 . 1 . . . A 14 TRP HD1 . 30194 1 133 . 1 1 14 14 TRP HE1 H 1 10.4110 0.04 . 1 . . . A 14 TRP HE1 . 30194 1 134 . 1 1 14 14 TRP HE3 H 1 7.5550 0.04 . 1 . . . A 14 TRP HE3 . 30194 1 135 . 1 1 14 14 TRP HZ2 H 1 7.5340 0.04 . 1 . . . A 14 TRP HZ2 . 30194 1 136 . 1 1 14 14 TRP C C 13 179.1000 0.5 . 1 . . . A 14 TRP C . 30194 1 137 . 1 1 14 14 TRP CA C 13 62.1000 0.5 . 1 . . . A 14 TRP CA . 30194 1 138 . 1 1 14 14 TRP CB C 13 31.3000 0.5 . 1 . . . A 14 TRP CB . 30194 1 139 . 1 1 14 14 TRP CD1 C 13 127.3810 0.5 . 1 . . . A 14 TRP CD1 . 30194 1 140 . 1 1 14 14 TRP CE3 C 13 120.8180 0.5 . 1 . . . A 14 TRP CE3 . 30194 1 141 . 1 1 14 14 TRP CZ2 C 13 114.4900 0.5 . 1 . . . A 14 TRP CZ2 . 30194 1 142 . 1 1 14 14 TRP N N 15 121.4110 0.5 . 1 . . . A 14 TRP N . 30194 1 143 . 1 1 14 14 TRP NE1 N 15 129.0790 0.5 . 1 . . . A 14 TRP NE1 . 30194 1 144 . 1 1 15 15 GLU H H 1 8.7530 0.04 . 1 . . . A 15 GLU H . 30194 1 145 . 1 1 15 15 GLU HA H 1 3.9720 0.04 . 1 . . . A 15 GLU HA . 30194 1 146 . 1 1 15 15 GLU HB2 H 1 2.2760 0.04 . 2 . . . A 15 GLU HB2 . 30194 1 147 . 1 1 15 15 GLU HB3 H 1 2.2760 0.04 . 2 . . . A 15 GLU HB3 . 30194 1 148 . 1 1 15 15 GLU HG2 H 1 2.2780 0.04 . 1 . . . A 15 GLU HG2 . 30194 1 149 . 1 1 15 15 GLU HG3 H 1 2.5240 0.04 . 1 . . . A 15 GLU HG3 . 30194 1 150 . 1 1 15 15 GLU C C 13 178.1000 0.5 . 1 . . . A 15 GLU C . 30194 1 151 . 1 1 15 15 GLU CA C 13 61.1110 0.5 . 1 . . . A 15 GLU CA . 30194 1 152 . 1 1 15 15 GLU CB C 13 30.0000 0.5 . 1 . . . A 15 GLU CB . 30194 1 153 . 1 1 15 15 GLU CG C 13 37.2850 0.5 . 1 . . . A 15 GLU CG . 30194 1 154 . 1 1 15 15 GLU N N 15 118.9490 0.5 . 1 . . . A 15 GLU N . 30194 1 155 . 1 1 16 16 LYS H H 1 7.8600 0.04 . 1 . . . A 16 LYS H . 30194 1 156 . 1 1 16 16 LYS HA H 1 4.1090 0.04 . 1 . . . A 16 LYS HA . 30194 1 157 . 1 1 16 16 LYS HB2 H 1 2.1540 0.04 . 2 . . . A 16 LYS HB2 . 30194 1 158 . 1 1 16 16 LYS HB3 H 1 2.1540 0.04 . 2 . . . A 16 LYS HB3 . 30194 1 159 . 1 1 16 16 LYS HG2 H 1 1.6380 0.04 . 1 . . . A 16 LYS HG2 . 30194 1 160 . 1 1 16 16 LYS HG3 H 1 1.7810 0.04 . 1 . . . A 16 LYS HG3 . 30194 1 161 . 1 1 16 16 LYS HD2 H 1 1.8790 0.04 . 2 . . . A 16 LYS HD2 . 30194 1 162 . 1 1 16 16 LYS HD3 H 1 1.8790 0.04 . 2 . . . A 16 LYS HD3 . 30194 1 163 . 1 1 16 16 LYS HE2 H 1 3.1590 0.04 . 2 . . . A 16 LYS HE2 . 30194 1 164 . 1 1 16 16 LYS HE3 H 1 3.1590 0.04 . 2 . . . A 16 LYS HE3 . 30194 1 165 . 1 1 16 16 LYS C C 13 179.1500 0.5 . 1 . . . A 16 LYS C . 30194 1 166 . 1 1 16 16 LYS CA C 13 60.6020 0.5 . 1 . . . A 16 LYS CA . 30194 1 167 . 1 1 16 16 LYS CB C 13 33.0660 0.5 . 1 . . . A 16 LYS CB . 30194 1 168 . 1 1 16 16 LYS CG C 13 26.1170 0.5 . 1 . . . A 16 LYS CG . 30194 1 169 . 1 1 16 16 LYS CD C 13 29.9770 0.5 . 1 . . . A 16 LYS CD . 30194 1 170 . 1 1 16 16 LYS CE C 13 42.5880 0.5 . 1 . . . A 16 LYS CE . 30194 1 171 . 1 1 16 16 LYS N N 15 119.2640 0.5 . 1 . . . A 16 LYS N . 30194 1 172 . 1 1 17 17 LEU H H 1 7.9150 0.04 . 1 . . . A 17 LEU H . 30194 1 173 . 1 1 17 17 LEU HA H 1 4.2710 0.04 . 1 . . . A 17 LEU HA . 30194 1 174 . 1 1 17 17 LEU HB2 H 1 1.6980 0.04 . 1 . . . A 17 LEU HB2 . 30194 1 175 . 1 1 17 17 LEU HB3 H 1 2.3640 0.04 . 1 . . . A 17 LEU HB3 . 30194 1 176 . 1 1 17 17 LEU HG H 1 1.9660 0.04 . 1 . . . A 17 LEU HG . 30194 1 177 . 1 1 17 17 LEU HD11 H 1 0.7790 0.04 . 2 . . . A 17 LEU HD11 . 30194 1 178 . 1 1 17 17 LEU HD12 H 1 0.7790 0.04 . 2 . . . A 17 LEU HD12 . 30194 1 179 . 1 1 17 17 LEU HD13 H 1 0.7790 0.04 . 2 . . . A 17 LEU HD13 . 30194 1 180 . 1 1 17 17 LEU HD21 H 1 1.0840 0.04 . 2 . . . A 17 LEU HD21 . 30194 1 181 . 1 1 17 17 LEU HD22 H 1 1.0840 0.04 . 2 . . . A 17 LEU HD22 . 30194 1 182 . 1 1 17 17 LEU HD23 H 1 1.0840 0.04 . 2 . . . A 17 LEU HD23 . 30194 1 183 . 1 1 17 17 LEU C C 13 179.1500 0.5 . 1 . . . A 17 LEU C . 30194 1 184 . 1 1 17 17 LEU CA C 13 58.8010 0.5 . 1 . . . A 17 LEU CA . 30194 1 185 . 1 1 17 17 LEU CB C 13 42.3300 0.5 . 1 . . . A 17 LEU CB . 30194 1 186 . 1 1 17 17 LEU CG C 13 28.4330 0.5 . 1 . . . A 17 LEU CG . 30194 1 187 . 1 1 17 17 LEU CD1 C 13 26.3740 0.5 . 1 . . . A 17 LEU CD1 . 30194 1 188 . 1 1 17 17 LEU CD2 C 13 24.3160 0.5 . 1 . . . A 17 LEU CD2 . 30194 1 189 . 1 1 17 17 LEU N N 15 120.5860 0.5 . 1 . . . A 17 LEU N . 30194 1 190 . 1 1 18 18 VAL H H 1 8.4800 0.04 . 1 . . . A 18 VAL H . 30194 1 191 . 1 1 18 18 VAL HA H 1 3.5520 0.04 . 1 . . . A 18 VAL HA . 30194 1 192 . 1 1 18 18 VAL HB H 1 2.2760 0.04 . 1 . . . A 18 VAL HB . 30194 1 193 . 1 1 18 18 VAL HG11 H 1 0.8190 0.04 . 2 . . . A 18 VAL HG11 . 30194 1 194 . 1 1 18 18 VAL HG12 H 1 0.8190 0.04 . 2 . . . A 18 VAL HG12 . 30194 1 195 . 1 1 18 18 VAL HG13 H 1 0.8190 0.04 . 2 . . . A 18 VAL HG13 . 30194 1 196 . 1 1 18 18 VAL HG21 H 1 1.1270 0.04 . 2 . . . A 18 VAL HG21 . 30194 1 197 . 1 1 18 18 VAL HG22 H 1 1.1270 0.04 . 2 . . . A 18 VAL HG22 . 30194 1 198 . 1 1 18 18 VAL HG23 H 1 1.1270 0.04 . 2 . . . A 18 VAL HG23 . 30194 1 199 . 1 1 18 18 VAL C C 13 177.5900 0.5 . 1 . . . A 18 VAL C . 30194 1 200 . 1 1 18 18 VAL CA C 13 67.3780 0.5 . 1 . . . A 18 VAL CA . 30194 1 201 . 1 1 18 18 VAL CB C 13 31.1880 0.5 . 1 . . . A 18 VAL CB . 30194 1 202 . 1 1 18 18 VAL CG1 C 13 23.6400 0.5 . 1 . . . A 18 VAL CG1 . 30194 1 203 . 1 1 18 18 VAL CG2 C 13 24.6590 0.5 . 1 . . . A 18 VAL CG2 . 30194 1 204 . 1 1 18 18 VAL N N 15 119.6560 0.5 . 1 . . . A 18 VAL N . 30194 1 205 . 1 1 19 19 ARG H H 1 8.4000 0.04 . 1 . . . A 19 ARG H . 30194 1 206 . 1 1 19 19 ARG HA H 1 4.1000 0.04 . 1 . . . A 19 ARG HA . 30194 1 207 . 1 1 19 19 ARG HB2 H 1 2.0230 0.04 . 2 . . . A 19 ARG HB2 . 30194 1 208 . 1 1 19 19 ARG HB3 H 1 2.0230 0.04 . 2 . . . A 19 ARG HB3 . 30194 1 209 . 1 1 19 19 ARG HG2 H 1 1.9250 0.04 . 2 . . . A 19 ARG HG2 . 30194 1 210 . 1 1 19 19 ARG HG3 H 1 1.9250 0.04 . 2 . . . A 19 ARG HG3 . 30194 1 211 . 1 1 19 19 ARG HD2 H 1 3.1900 0.04 . 1 . . . A 19 ARG HD2 . 30194 1 212 . 1 1 19 19 ARG HD3 H 1 3.3000 0.04 . 1 . . . A 19 ARG HD3 . 30194 1 213 . 1 1 19 19 ARG HE H 1 7.7000 0.04 . 1 . . . A 19 ARG HE . 30194 1 214 . 1 1 19 19 ARG C C 13 179.4700 0.5 . 1 . . . A 19 ARG C . 30194 1 215 . 1 1 19 19 ARG CA C 13 60.7000 0.5 . 1 . . . A 19 ARG CA . 30194 1 216 . 1 1 19 19 ARG CB C 13 29.9000 0.5 . 1 . . . A 19 ARG CB . 30194 1 217 . 1 1 19 19 ARG CG C 13 29.1900 0.5 . 1 . . . A 19 ARG CG . 30194 1 218 . 1 1 19 19 ARG CD C 13 43.8400 0.5 . 1 . . . A 19 ARG CD . 30194 1 219 . 1 1 19 19 ARG N N 15 120.9910 0.5 . 1 . . . A 19 ARG N . 30194 1 220 . 1 1 19 19 ARG NE N 15 92.6210 0.5 . 1 . . . A 19 ARG NE . 30194 1 221 . 1 1 20 20 ASP H H 1 8.4440 0.04 . 1 . . . A 20 ASP H . 30194 1 222 . 1 1 20 20 ASP HA H 1 4.5020 0.04 . 1 . . . A 20 ASP HA . 30194 1 223 . 1 1 20 20 ASP HB2 H 1 2.8800 0.04 . 1 . . . A 20 ASP HB2 . 30194 1 224 . 1 1 20 20 ASP HB3 H 1 2.9860 0.04 . 1 . . . A 20 ASP HB3 . 30194 1 225 . 1 1 20 20 ASP C C 13 179.2500 0.5 . 1 . . . A 20 ASP C . 30194 1 226 . 1 1 20 20 ASP CA C 13 57.2000 0.5 . 1 . . . A 20 ASP CA . 30194 1 227 . 1 1 20 20 ASP CB C 13 40.8000 0.5 . 1 . . . A 20 ASP CB . 30194 1 228 . 1 1 20 20 ASP N N 15 121.8250 0.5 . 1 . . . A 20 ASP N . 30194 1 229 . 1 1 21 21 ALA H H 1 8.5100 0.04 . 1 . . . A 21 ALA H . 30194 1 230 . 1 1 21 21 ALA HA H 1 3.8710 0.04 . 1 . . . A 21 ALA HA . 30194 1 231 . 1 1 21 21 ALA HB1 H 1 1.2300 0.04 . 1 . . . A 21 ALA HB1 . 30194 1 232 . 1 1 21 21 ALA HB2 H 1 1.2300 0.04 . 1 . . . A 21 ALA HB2 . 30194 1 233 . 1 1 21 21 ALA HB3 H 1 1.2300 0.04 . 1 . . . A 21 ALA HB3 . 30194 1 234 . 1 1 21 21 ALA C C 13 179.8600 0.5 . 1 . . . A 21 ALA C . 30194 1 235 . 1 1 21 21 ALA CA C 13 55.8750 0.5 . 1 . . . A 21 ALA CA . 30194 1 236 . 1 1 21 21 ALA CB C 13 17.6000 0.5 . 1 . . . A 21 ALA CB . 30194 1 237 . 1 1 21 21 ALA N N 15 125.0350 0.5 . 1 . . . A 21 ALA N . 30194 1 238 . 1 1 22 22 MET H H 1 8.5880 0.04 . 1 . . . A 22 MET H . 30194 1 239 . 1 1 22 22 MET HA H 1 4.1000 0.04 . 1 . . . A 22 MET HA . 30194 1 240 . 1 1 22 22 MET HB2 H 1 2.1100 0.04 . 1 . . . A 22 MET HB2 . 30194 1 241 . 1 1 22 22 MET HB3 H 1 2.2200 0.04 . 1 . . . A 22 MET HB3 . 30194 1 242 . 1 1 22 22 MET HG2 H 1 2.4250 0.04 . 1 . . . A 22 MET HG2 . 30194 1 243 . 1 1 22 22 MET HG3 H 1 2.5900 0.04 . 1 . . . A 22 MET HG3 . 30194 1 244 . 1 1 22 22 MET HE1 H 1 2.0340 0.04 . 1 . . . A 22 MET HE1 . 30194 1 245 . 1 1 22 22 MET HE2 H 1 2.0340 0.04 . 1 . . . A 22 MET HE2 . 30194 1 246 . 1 1 22 22 MET HE3 H 1 2.0340 0.04 . 1 . . . A 22 MET HE3 . 30194 1 247 . 1 1 22 22 MET C C 13 179.9500 0.5 . 1 . . . A 22 MET C . 30194 1 248 . 1 1 22 22 MET CA C 13 59.9500 0.5 . 1 . . . A 22 MET CA . 30194 1 249 . 1 1 22 22 MET CB C 13 34.1000 0.5 . 1 . . . A 22 MET CB . 30194 1 250 . 1 1 22 22 MET CG C 13 31.6210 0.5 . 1 . . . A 22 MET CG . 30194 1 251 . 1 1 22 22 MET CE C 13 16.7210 0.5 . 1 . . . A 22 MET CE . 30194 1 252 . 1 1 22 22 MET N N 15 118.2100 0.5 . 1 . . . A 22 MET N . 30194 1 253 . 1 1 23 23 THR H H 1 8.3800 0.04 . 1 . . . A 23 THR H . 30194 1 254 . 1 1 23 23 THR HA H 1 4.3050 0.04 . 1 . . . A 23 THR HA . 30194 1 255 . 1 1 23 23 THR HB H 1 4.5450 0.04 . 1 . . . A 23 THR HB . 30194 1 256 . 1 1 23 23 THR HG21 H 1 1.4620 0.04 . 1 . . . A 23 THR HG21 . 30194 1 257 . 1 1 23 23 THR HG22 H 1 1.4620 0.04 . 1 . . . A 23 THR HG22 . 30194 1 258 . 1 1 23 23 THR HG23 H 1 1.4620 0.04 . 1 . . . A 23 THR HG23 . 30194 1 259 . 1 1 23 23 THR C C 13 176.4100 0.5 . 1 . . . A 23 THR C . 30194 1 260 . 1 1 23 23 THR CA C 13 65.2000 0.5 . 1 . . . A 23 THR CA . 30194 1 261 . 1 1 23 23 THR CB C 13 69.7000 0.5 . 1 . . . A 23 THR CB . 30194 1 262 . 1 1 23 23 THR CG2 C 13 22.2500 0.5 . 1 . . . A 23 THR CG2 . 30194 1 263 . 1 1 23 23 THR N N 15 113.8150 0.5 . 1 . . . A 23 THR N . 30194 1 264 . 1 1 24 24 SER H H 1 8.0300 0.04 . 1 . . . A 24 SER H . 30194 1 265 . 1 1 24 24 SER HA H 1 4.5640 0.04 . 1 . . . A 24 SER HA . 30194 1 266 . 1 1 24 24 SER HB2 H 1 4.0200 0.04 . 1 . . . A 24 SER HB2 . 30194 1 267 . 1 1 24 24 SER HB3 H 1 4.1490 0.04 . 1 . . . A 24 SER HB3 . 30194 1 268 . 1 1 24 24 SER C C 13 174.7200 0.5 . 1 . . . A 24 SER C . 30194 1 269 . 1 1 24 24 SER CA C 13 60.3000 0.5 . 1 . . . A 24 SER CA . 30194 1 270 . 1 1 24 24 SER CB C 13 64.4000 0.5 . 1 . . . A 24 SER CB . 30194 1 271 . 1 1 24 24 SER N N 15 116.5370 0.5 . 1 . . . A 24 SER N . 30194 1 272 . 1 1 25 25 GLY H H 1 7.8690 0.04 . 1 . . . A 25 GLY H . 30194 1 273 . 1 1 25 25 GLY HA2 H 1 4.0100 0.04 . 1 . . . A 25 GLY HA2 . 30194 1 274 . 1 1 25 25 GLY HA3 H 1 4.2800 0.04 . 1 . . . A 25 GLY HA3 . 30194 1 275 . 1 1 25 25 GLY C C 13 175.0300 0.5 . 1 . . . A 25 GLY C . 30194 1 276 . 1 1 25 25 GLY CA C 13 46.2330 0.5 . 1 . . . A 25 GLY CA . 30194 1 277 . 1 1 25 25 GLY N N 15 109.0580 0.5 . 1 . . . A 25 GLY N . 30194 1 278 . 1 1 26 26 VAL H H 1 8.0380 0.04 . 1 . . . A 26 VAL H . 30194 1 279 . 1 1 26 26 VAL HA H 1 4.3000 0.04 . 1 . . . A 26 VAL HA . 30194 1 280 . 1 1 26 26 VAL HB H 1 2.2700 0.04 . 1 . . . A 26 VAL HB . 30194 1 281 . 1 1 26 26 VAL HG11 H 1 1.3500 0.04 . 2 . . . A 26 VAL HG11 . 30194 1 282 . 1 1 26 26 VAL HG12 H 1 1.3500 0.04 . 2 . . . A 26 VAL HG12 . 30194 1 283 . 1 1 26 26 VAL HG13 H 1 1.3500 0.04 . 2 . . . A 26 VAL HG13 . 30194 1 284 . 1 1 26 26 VAL HG21 H 1 1.0600 0.04 . 2 . . . A 26 VAL HG21 . 30194 1 285 . 1 1 26 26 VAL HG22 H 1 1.0600 0.04 . 2 . . . A 26 VAL HG22 . 30194 1 286 . 1 1 26 26 VAL HG23 H 1 1.0600 0.04 . 2 . . . A 26 VAL HG23 . 30194 1 287 . 1 1 26 26 VAL C C 13 175.8300 0.5 . 1 . . . A 26 VAL C . 30194 1 288 . 1 1 26 26 VAL CA C 13 62.8990 0.5 . 1 . . . A 26 VAL CA . 30194 1 289 . 1 1 26 26 VAL CB C 13 32.5000 0.5 . 1 . . . A 26 VAL CB . 30194 1 290 . 1 1 26 26 VAL CG1 C 13 22.3140 0.5 . 1 . . . A 26 VAL CG1 . 30194 1 291 . 1 1 26 26 VAL CG2 C 13 22.1000 0.5 . 1 . . . A 26 VAL CG2 . 30194 1 292 . 1 1 26 26 VAL N N 15 121.3590 0.5 . 1 . . . A 26 VAL N . 30194 1 293 . 1 1 27 27 SER H H 1 8.8170 0.04 . 1 . . . A 27 SER H . 30194 1 294 . 1 1 27 27 SER HA H 1 4.9450 0.04 . 1 . . . A 27 SER HA . 30194 1 295 . 1 1 27 27 SER HB2 H 1 4.2350 0.04 . 1 . . . A 27 SER HB2 . 30194 1 296 . 1 1 27 27 SER HB3 H 1 4.5800 0.04 . 1 . . . A 27 SER HB3 . 30194 1 297 . 1 1 27 27 SER C C 13 175.8650 0.5 . 1 . . . A 27 SER C . 30194 1 298 . 1 1 27 27 SER CA C 13 57.8000 0.5 . 1 . . . A 27 SER CA . 30194 1 299 . 1 1 27 27 SER CB C 13 65.8300 0.5 . 1 . . . A 27 SER CB . 30194 1 300 . 1 1 27 27 SER N N 15 122.1750 0.5 . 1 . . . A 27 SER N . 30194 1 301 . 1 1 28 28 LYS H H 1 8.8350 0.04 . 1 . . . A 28 LYS H . 30194 1 302 . 1 1 28 28 LYS HA H 1 4.1700 0.04 . 1 . . . A 28 LYS HA . 30194 1 303 . 1 1 28 28 LYS C C 13 179.1400 0.5 . 1 . . . A 28 LYS C . 30194 1 304 . 1 1 28 28 LYS CA C 13 59.0000 0.5 . 1 . . . A 28 LYS CA . 30194 1 305 . 1 1 28 28 LYS CB C 13 32.5140 0.5 . 1 . . . A 28 LYS CB . 30194 1 306 . 1 1 28 28 LYS N N 15 125.4470 0.5 . 1 . . . A 28 LYS N . 30194 1 307 . 1 1 29 29 LYS H H 1 8.1080 0.04 . 1 . . . A 29 LYS H . 30194 1 308 . 1 1 29 29 LYS HA H 1 4.1800 0.04 . 1 . . . A 29 LYS HA . 30194 1 309 . 1 1 29 29 LYS HB2 H 1 1.9940 0.04 . 1 . . . A 29 LYS HB2 . 30194 1 310 . 1 1 29 29 LYS HB3 H 1 2.1000 0.04 . 1 . . . A 29 LYS HB3 . 30194 1 311 . 1 1 29 29 LYS HG2 H 1 1.6110 0.04 . 1 . . . A 29 LYS HG2 . 30194 1 312 . 1 1 29 29 LYS HG3 H 1 1.6960 0.04 . 1 . . . A 29 LYS HG3 . 30194 1 313 . 1 1 29 29 LYS HD2 H 1 1.8950 0.04 . 2 . . . A 29 LYS HD2 . 30194 1 314 . 1 1 29 29 LYS HD3 H 1 1.8950 0.04 . 2 . . . A 29 LYS HD3 . 30194 1 315 . 1 1 29 29 LYS HE2 H 1 3.2160 0.04 . 2 . . . A 29 LYS HE2 . 30194 1 316 . 1 1 29 29 LYS HE3 H 1 3.2160 0.04 . 2 . . . A 29 LYS HE3 . 30194 1 317 . 1 1 29 29 LYS C C 13 179.2700 0.5 . 1 . . . A 29 LYS C . 30194 1 318 . 1 1 29 29 LYS CA C 13 60.2000 0.5 . 1 . . . A 29 LYS CA . 30194 1 319 . 1 1 29 29 LYS CB C 13 33.5800 0.5 . 1 . . . A 29 LYS CB . 30194 1 320 . 1 1 29 29 LYS CG C 13 25.8600 0.5 . 1 . . . A 29 LYS CG . 30194 1 321 . 1 1 29 29 LYS CD C 13 30.2350 0.5 . 1 . . . A 29 LYS CD . 30194 1 322 . 1 1 29 29 LYS CE C 13 42.5880 0.5 . 1 . . . A 29 LYS CE . 30194 1 323 . 1 1 29 29 LYS N N 15 119.6470 0.5 . 1 . . . A 29 LYS N . 30194 1 324 . 1 1 30 30 GLN H H 1 8.1550 0.04 . 1 . . . A 30 GLN H . 30194 1 325 . 1 1 30 30 GLN HA H 1 4.4450 0.04 . 1 . . . A 30 GLN HA . 30194 1 326 . 1 1 30 30 GLN HB2 H 1 2.4170 0.04 . 1 . . . A 30 GLN HB2 . 30194 1 327 . 1 1 30 30 GLN HB3 H 1 2.6790 0.04 . 1 . . . A 30 GLN HB3 . 30194 1 328 . 1 1 30 30 GLN HG2 H 1 2.7640 0.04 . 2 . . . A 30 GLN HG2 . 30194 1 329 . 1 1 30 30 GLN HG3 H 1 2.7640 0.04 . 2 . . . A 30 GLN HG3 . 30194 1 330 . 1 1 30 30 GLN HE21 H 1 7.8110 0.04 . 1 . . . A 30 GLN HE21 . 30194 1 331 . 1 1 30 30 GLN HE22 H 1 6.9450 0.04 . 1 . . . A 30 GLN HE22 . 30194 1 332 . 1 1 30 30 GLN C C 13 179.5300 0.5 . 1 . . . A 30 GLN C . 30194 1 333 . 1 1 30 30 GLN CA C 13 59.5660 0.5 . 1 . . . A 30 GLN CA . 30194 1 334 . 1 1 30 30 GLN CB C 13 29.6130 0.5 . 1 . . . A 30 GLN CB . 30194 1 335 . 1 1 30 30 GLN CG C 13 35.8300 0.5 . 1 . . . A 30 GLN CG . 30194 1 336 . 1 1 30 30 GLN CD C 13 179.9330 0.5 . 1 . . . A 30 GLN CD . 30194 1 337 . 1 1 30 30 GLN N N 15 118.9380 0.5 . 1 . . . A 30 GLN N . 30194 1 338 . 1 1 30 30 GLN NE2 N 15 112.3750 0.5 . 1 . . . A 30 GLN NE2 . 30194 1 339 . 1 1 31 31 PHE H H 1 8.4420 0.04 . 1 . . . A 31 PHE H . 30194 1 340 . 1 1 31 31 PHE HA H 1 4.4700 0.04 . 1 . . . A 31 PHE HA . 30194 1 341 . 1 1 31 31 PHE HB2 H 1 3.4450 0.04 . 1 . . . A 31 PHE HB2 . 30194 1 342 . 1 1 31 31 PHE HB3 H 1 3.5000 0.04 . 1 . . . A 31 PHE HB3 . 30194 1 343 . 1 1 31 31 PHE HD1 H 1 7.2330 0.04 . 3 . . . A 31 PHE HD1 . 30194 1 344 . 1 1 31 31 PHE HD2 H 1 7.2330 0.04 . 3 . . . A 31 PHE HD2 . 30194 1 345 . 1 1 31 31 PHE HE1 H 1 7.3600 0.04 . 3 . . . A 31 PHE HE1 . 30194 1 346 . 1 1 31 31 PHE HE2 H 1 7.3600 0.04 . 3 . . . A 31 PHE HE2 . 30194 1 347 . 1 1 31 31 PHE HZ H 1 6.8780 0.04 . 1 . . . A 31 PHE HZ . 30194 1 348 . 1 1 31 31 PHE C C 13 177.0500 0.5 . 1 . . . A 31 PHE C . 30194 1 349 . 1 1 31 31 PHE CA C 13 61.5000 0.5 . 1 . . . A 31 PHE CA . 30194 1 350 . 1 1 31 31 PHE CB C 13 40.4000 0.5 . 1 . . . A 31 PHE CB . 30194 1 351 . 1 1 31 31 PHE CD1 C 13 130.7800 0.5 . 1 . . . A 31 PHE CD1 . 30194 1 352 . 1 1 31 31 PHE CD2 C 13 130.7800 0.5 . 1 . . . A 31 PHE CD2 . 30194 1 353 . 1 1 31 31 PHE CZ C 13 132.7730 0.5 . 1 . . . A 31 PHE CZ . 30194 1 354 . 1 1 31 31 PHE N N 15 121.4500 0.5 . 1 . . . A 31 PHE N . 30194 1 355 . 1 1 32 32 ARG H H 1 8.7990 0.04 . 1 . . . A 32 ARG H . 30194 1 356 . 1 1 32 32 ARG HA H 1 4.0200 0.04 . 1 . . . A 32 ARG HA . 30194 1 357 . 1 1 32 32 ARG HB2 H 1 2.1350 0.04 . 1 . . . A 32 ARG HB2 . 30194 1 358 . 1 1 32 32 ARG HB3 H 1 2.2650 0.04 . 1 . . . A 32 ARG HB3 . 30194 1 359 . 1 1 32 32 ARG HG2 H 1 1.8800 0.04 . 1 . . . A 32 ARG HG2 . 30194 1 360 . 1 1 32 32 ARG HG3 H 1 1.9500 0.04 . 1 . . . A 32 ARG HG3 . 30194 1 361 . 1 1 32 32 ARG HD2 H 1 3.3450 0.04 . 1 . . . A 32 ARG HD2 . 30194 1 362 . 1 1 32 32 ARG HD3 H 1 3.4650 0.04 . 1 . . . A 32 ARG HD3 . 30194 1 363 . 1 1 32 32 ARG HE H 1 7.4500 0.04 . 1 . . . A 32 ARG HE . 30194 1 364 . 1 1 32 32 ARG C C 13 177.9400 0.5 . 1 . . . A 32 ARG C . 30194 1 365 . 1 1 32 32 ARG CA C 13 60.2590 0.5 . 1 . . . A 32 ARG CA . 30194 1 366 . 1 1 32 32 ARG CB C 13 30.0570 0.5 . 1 . . . A 32 ARG CB . 30194 1 367 . 1 1 32 32 ARG CG C 13 27.5400 0.5 . 1 . . . A 32 ARG CG . 30194 1 368 . 1 1 32 32 ARG CD C 13 43.4520 0.5 . 1 . . . A 32 ARG CD . 30194 1 369 . 1 1 32 32 ARG N N 15 120.5890 0.5 . 1 . . . A 32 ARG N . 30194 1 370 . 1 1 32 32 ARG NE N 15 89.4260 0.5 . 1 . . . A 32 ARG NE . 30194 1 371 . 1 1 33 33 GLU H H 1 8.2260 0.04 . 1 . . . A 33 GLU H . 30194 1 372 . 1 1 33 33 GLU HA H 1 4.4430 0.04 . 1 . . . A 33 GLU HA . 30194 1 373 . 1 1 33 33 GLU HB2 H 1 2.4800 0.04 . 2 . . . A 33 GLU HB2 . 30194 1 374 . 1 1 33 33 GLU HB3 H 1 2.4800 0.04 . 2 . . . A 33 GLU HB3 . 30194 1 375 . 1 1 33 33 GLU HG2 H 1 2.6900 0.04 . 1 . . . A 33 GLU HG2 . 30194 1 376 . 1 1 33 33 GLU HG3 H 1 2.8450 0.04 . 1 . . . A 33 GLU HG3 . 30194 1 377 . 1 1 33 33 GLU C C 13 178.5900 0.5 . 1 . . . A 33 GLU C . 30194 1 378 . 1 1 33 33 GLU CA C 13 60.4000 0.5 . 1 . . . A 33 GLU CA . 30194 1 379 . 1 1 33 33 GLU CB C 13 30.3000 0.5 . 1 . . . A 33 GLU CB . 30194 1 380 . 1 1 33 33 GLU CG C 13 37.5500 0.5 . 1 . . . A 33 GLU CG . 30194 1 381 . 1 1 33 33 GLU N N 15 119.4190 0.5 . 1 . . . A 33 GLU N . 30194 1 382 . 1 1 34 34 PHE H H 1 7.8890 0.04 . 1 . . . A 34 PHE H . 30194 1 383 . 1 1 34 34 PHE HA H 1 4.7830 0.04 . 1 . . . A 34 PHE HA . 30194 1 384 . 1 1 34 34 PHE HB2 H 1 3.1100 0.04 . 1 . . . A 34 PHE HB2 . 30194 1 385 . 1 1 34 34 PHE HB3 H 1 3.2000 0.04 . 1 . . . A 34 PHE HB3 . 30194 1 386 . 1 1 34 34 PHE HD1 H 1 7.2890 0.04 . 3 . . . A 34 PHE HD1 . 30194 1 387 . 1 1 34 34 PHE HD2 H 1 7.2890 0.04 . 3 . . . A 34 PHE HD2 . 30194 1 388 . 1 1 34 34 PHE C C 13 177.2900 0.5 . 1 . . . A 34 PHE C . 30194 1 389 . 1 1 34 34 PHE CA C 13 57.6500 0.5 . 1 . . . A 34 PHE CA . 30194 1 390 . 1 1 34 34 PHE CB C 13 39.5660 0.5 . 1 . . . A 34 PHE CB . 30194 1 391 . 1 1 34 34 PHE CD1 C 13 133.2410 0.5 . 1 . . . A 34 PHE CD1 . 30194 1 392 . 1 1 34 34 PHE CD2 C 13 133.2410 0.5 . 1 . . . A 34 PHE CD2 . 30194 1 393 . 1 1 34 34 PHE N N 15 121.6700 0.5 . 1 . . . A 34 PHE N . 30194 1 394 . 1 1 35 35 LEU H H 1 8.5500 0.04 . 1 . . . A 35 LEU H . 30194 1 395 . 1 1 35 35 LEU HA H 1 3.7950 0.04 . 1 . . . A 35 LEU HA . 30194 1 396 . 1 1 35 35 LEU HB2 H 1 1.7470 0.04 . 1 . . . A 35 LEU HB2 . 30194 1 397 . 1 1 35 35 LEU HB3 H 1 1.8650 0.04 . 1 . . . A 35 LEU HB3 . 30194 1 398 . 1 1 35 35 LEU HG H 1 1.7500 0.04 . 1 . . . A 35 LEU HG . 30194 1 399 . 1 1 35 35 LEU C C 13 178.9900 0.5 . 1 . . . A 35 LEU C . 30194 1 400 . 1 1 35 35 LEU CA C 13 58.5440 0.5 . 1 . . . A 35 LEU CA . 30194 1 401 . 1 1 35 35 LEU CB C 13 42.3300 0.5 . 1 . . . A 35 LEU CB . 30194 1 402 . 1 1 35 35 LEU CG C 13 27.4040 0.5 . 1 . . . A 35 LEU CG . 30194 1 403 . 1 1 35 35 LEU CD1 C 13 25.3450 0.5 . 1 . . . A 35 LEU CD1 . 30194 1 404 . 1 1 35 35 LEU CD2 C 13 25.3450 0.5 . 1 . . . A 35 LEU CD2 . 30194 1 405 . 1 1 35 35 LEU N N 15 120.7710 0.5 . 1 . . . A 35 LEU N . 30194 1 406 . 1 1 36 36 ASP H H 1 8.8080 0.04 . 1 . . . A 36 ASP H . 30194 1 407 . 1 1 36 36 ASP HA H 1 4.5550 0.04 . 1 . . . A 36 ASP HA . 30194 1 408 . 1 1 36 36 ASP HB2 H 1 3.0500 0.04 . 1 . . . A 36 ASP HB2 . 30194 1 409 . 1 1 36 36 ASP HB3 H 1 3.2450 0.04 . 1 . . . A 36 ASP HB3 . 30194 1 410 . 1 1 36 36 ASP C C 13 179.2850 0.5 . 1 . . . A 36 ASP C . 30194 1 411 . 1 1 36 36 ASP CA C 13 58.1300 0.5 . 1 . . . A 36 ASP CA . 30194 1 412 . 1 1 36 36 ASP CB C 13 40.6870 0.5 . 1 . . . A 36 ASP CB . 30194 1 413 . 1 1 36 36 ASP N N 15 121.6380 0.5 . 1 . . . A 36 ASP N . 30194 1 414 . 1 1 37 37 TYR H H 1 8.0890 0.04 . 1 . . . A 37 TYR H . 30194 1 415 . 1 1 37 37 TYR HA H 1 3.5830 0.04 . 1 . . . A 37 TYR HA . 30194 1 416 . 1 1 37 37 TYR HB2 H 1 2.4900 0.04 . 1 . . . A 37 TYR HB2 . 30194 1 417 . 1 1 37 37 TYR HB3 H 1 2.8380 0.04 . 1 . . . A 37 TYR HB3 . 30194 1 418 . 1 1 37 37 TYR HD1 H 1 6.3400 0.04 . 3 . . . A 37 TYR HD1 . 30194 1 419 . 1 1 37 37 TYR HD2 H 1 6.3400 0.04 . 3 . . . A 37 TYR HD2 . 30194 1 420 . 1 1 37 37 TYR HE1 H 1 6.8640 0.04 . 3 . . . A 37 TYR HE1 . 30194 1 421 . 1 1 37 37 TYR HE2 H 1 6.8640 0.04 . 3 . . . A 37 TYR HE2 . 30194 1 422 . 1 1 37 37 TYR C C 13 177.3100 0.5 . 1 . . . A 37 TYR C . 30194 1 423 . 1 1 37 37 TYR CA C 13 60.3400 0.5 . 1 . . . A 37 TYR CA . 30194 1 424 . 1 1 37 37 TYR CB C 13 37.4250 0.5 . 1 . . . A 37 TYR CB . 30194 1 425 . 1 1 37 37 TYR CD1 C 13 133.7100 0.5 . 1 . . . A 37 TYR CD1 . 30194 1 426 . 1 1 37 37 TYR CD2 C 13 133.7100 0.5 . 1 . . . A 37 TYR CD2 . 30194 1 427 . 1 1 37 37 TYR CE1 C 13 118.0060 0.5 . 1 . . . A 37 TYR CE1 . 30194 1 428 . 1 1 37 37 TYR CE2 C 13 118.0060 0.5 . 1 . . . A 37 TYR CE2 . 30194 1 429 . 1 1 37 37 TYR N N 15 123.1820 0.5 . 1 . . . A 37 TYR N . 30194 1 430 . 1 1 38 38 GLN H H 1 8.0800 0.04 . 1 . . . A 38 GLN H . 30194 1 431 . 1 1 38 38 GLN HA H 1 3.5510 0.04 . 1 . . . A 38 GLN HA . 30194 1 432 . 1 1 38 38 GLN HB2 H 1 1.8400 0.04 . 1 . . . A 38 GLN HB2 . 30194 1 433 . 1 1 38 38 GLN HB3 H 1 2.1150 0.04 . 1 . . . A 38 GLN HB3 . 30194 1 434 . 1 1 38 38 GLN HG2 H 1 1.7290 0.04 . 1 . . . A 38 GLN HG2 . 30194 1 435 . 1 1 38 38 GLN HG3 H 1 1.9620 0.04 . 1 . . . A 38 GLN HG3 . 30194 1 436 . 1 1 38 38 GLN HE21 H 1 7.2940 0.04 . 1 . . . A 38 GLN HE21 . 30194 1 437 . 1 1 38 38 GLN HE22 H 1 6.0740 0.04 . 1 . . . A 38 GLN HE22 . 30194 1 438 . 1 1 38 38 GLN C C 13 179.4100 0.5 . 1 . . . A 38 GLN C . 30194 1 439 . 1 1 38 38 GLN CA C 13 58.1000 0.5 . 1 . . . A 38 GLN CA . 30194 1 440 . 1 1 38 38 GLN CB C 13 27.3500 0.5 . 1 . . . A 38 GLN CB . 30194 1 441 . 1 1 38 38 GLN CG C 13 33.3000 0.5 . 1 . . . A 38 GLN CG . 30194 1 442 . 1 1 38 38 GLN CD C 13 178.1010 0.5 . 1 . . . A 38 GLN CD . 30194 1 443 . 1 1 38 38 GLN N N 15 117.7910 0.5 . 1 . . . A 38 GLN N . 30194 1 444 . 1 1 38 38 GLN NE2 N 15 113.6820 0.5 . 1 . . . A 38 GLN NE2 . 30194 1 445 . 1 1 39 39 LYS H H 1 8.5650 0.04 . 1 . . . A 39 LYS H . 30194 1 446 . 1 1 39 39 LYS HA H 1 4.0010 0.04 . 1 . . . A 39 LYS HA . 30194 1 447 . 1 1 39 39 LYS HB2 H 1 2.1120 0.04 . 2 . . . A 39 LYS HB2 . 30194 1 448 . 1 1 39 39 LYS HB3 H 1 2.1120 0.04 . 2 . . . A 39 LYS HB3 . 30194 1 449 . 1 1 39 39 LYS HG2 H 1 1.5620 0.04 . 1 . . . A 39 LYS HG2 . 30194 1 450 . 1 1 39 39 LYS HG3 H 1 1.8170 0.04 . 1 . . . A 39 LYS HG3 . 30194 1 451 . 1 1 39 39 LYS HD2 H 1 1.8710 0.04 . 2 . . . A 39 LYS HD2 . 30194 1 452 . 1 1 39 39 LYS HD3 H 1 1.8710 0.04 . 2 . . . A 39 LYS HD3 . 30194 1 453 . 1 1 39 39 LYS HE2 H 1 3.0790 0.04 . 1 . . . A 39 LYS HE2 . 30194 1 454 . 1 1 39 39 LYS HE3 H 1 3.1430 0.04 . 1 . . . A 39 LYS HE3 . 30194 1 455 . 1 1 39 39 LYS C C 13 175.6500 0.5 . 1 . . . A 39 LYS C . 30194 1 456 . 1 1 39 39 LYS CA C 13 60.8600 0.5 . 1 . . . A 39 LYS CA . 30194 1 457 . 1 1 39 39 LYS CB C 13 33.0660 0.5 . 1 . . . A 39 LYS CB . 30194 1 458 . 1 1 39 39 LYS CG C 13 26.3740 0.5 . 1 . . . A 39 LYS CG . 30194 1 459 . 1 1 39 39 LYS CD C 13 30.2350 0.5 . 1 . . . A 39 LYS CD . 30194 1 460 . 1 1 39 39 LYS CE C 13 42.0730 0.5 . 1 . . . A 39 LYS CE . 30194 1 461 . 1 1 39 39 LYS N N 15 120.4400 0.5 . 1 . . . A 39 LYS N . 30194 1 462 . 1 1 40 40 TRP H H 1 8.0780 0.04 . 1 . . . A 40 TRP H . 30194 1 463 . 1 1 40 40 TRP HA H 1 4.0690 0.04 . 1 . . . A 40 TRP HA . 30194 1 464 . 1 1 40 40 TRP HB2 H 1 3.2100 0.04 . 1 . . . A 40 TRP HB2 . 30194 1 465 . 1 1 40 40 TRP HB3 H 1 3.4500 0.04 . 1 . . . A 40 TRP HB3 . 30194 1 466 . 1 1 40 40 TRP HD1 H 1 7.4500 0.04 . 1 . . . A 40 TRP HD1 . 30194 1 467 . 1 1 40 40 TRP HE1 H 1 9.8080 0.04 . 1 . . . A 40 TRP HE1 . 30194 1 468 . 1 1 40 40 TRP HE3 H 1 7.2350 0.04 . 1 . . . A 40 TRP HE3 . 30194 1 469 . 1 1 40 40 TRP HZ2 H 1 7.6660 0.04 . 1 . . . A 40 TRP HZ2 . 30194 1 470 . 1 1 40 40 TRP HZ3 H 1 6.4970 0.04 . 1 . . . A 40 TRP HZ3 . 30194 1 471 . 1 1 40 40 TRP HH2 H 1 6.5000 0.04 . 1 . . . A 40 TRP HH2 . 30194 1 472 . 1 1 40 40 TRP C C 13 179.3400 0.5 . 1 . . . A 40 TRP C . 30194 1 473 . 1 1 40 40 TRP CA C 13 61.9000 0.5 . 1 . . . A 40 TRP CA . 30194 1 474 . 1 1 40 40 TRP CB C 13 28.3160 0.5 . 1 . . . A 40 TRP CB . 30194 1 475 . 1 1 40 40 TRP CD1 C 13 125.1550 0.5 . 1 . . . A 40 TRP CD1 . 30194 1 476 . 1 1 40 40 TRP CE3 C 13 121.9900 0.5 . 1 . . . A 40 TRP CE3 . 30194 1 477 . 1 1 40 40 TRP CZ2 C 13 115.5000 0.5 . 1 . . . A 40 TRP CZ2 . 30194 1 478 . 1 1 40 40 TRP CZ3 C 13 121.2870 0.5 . 1 . . . A 40 TRP CZ3 . 30194 1 479 . 1 1 40 40 TRP CH2 C 13 121.6390 0.5 . 1 . . . A 40 TRP CH2 . 30194 1 480 . 1 1 40 40 TRP N N 15 123.3770 0.5 . 1 . . . A 40 TRP N . 30194 1 481 . 1 1 40 40 TRP NE1 N 15 129.8050 0.5 . 1 . . . A 40 TRP NE1 . 30194 1 482 . 1 1 41 41 ARG H H 1 8.6620 0.04 . 1 . . . A 41 ARG H . 30194 1 483 . 1 1 41 41 ARG HA H 1 3.2800 0.04 . 1 . . . A 41 ARG HA . 30194 1 484 . 1 1 41 41 ARG HB2 H 1 1.6380 0.04 . 1 . . . A 41 ARG HB2 . 30194 1 485 . 1 1 41 41 ARG HB3 H 1 1.6830 0.04 . 1 . . . A 41 ARG HB3 . 30194 1 486 . 1 1 41 41 ARG HG2 H 1 1.4700 0.04 . 2 . . . A 41 ARG HG2 . 30194 1 487 . 1 1 41 41 ARG HG3 H 1 1.4700 0.04 . 2 . . . A 41 ARG HG3 . 30194 1 488 . 1 1 41 41 ARG HD2 H 1 2.9780 0.04 . 1 . . . A 41 ARG HD2 . 30194 1 489 . 1 1 41 41 ARG HD3 H 1 3.0320 0.04 . 1 . . . A 41 ARG HD3 . 30194 1 490 . 1 1 41 41 ARG HE H 1 7.4950 0.04 . 1 . . . A 41 ARG HE . 30194 1 491 . 1 1 41 41 ARG C C 13 179.0100 0.5 . 1 . . . A 41 ARG C . 30194 1 492 . 1 1 41 41 ARG CA C 13 59.5600 0.5 . 1 . . . A 41 ARG CA . 30194 1 493 . 1 1 41 41 ARG CB C 13 30.0590 0.5 . 1 . . . A 41 ARG CB . 30194 1 494 . 1 1 41 41 ARG CG C 13 27.3000 0.5 . 1 . . . A 41 ARG CG . 30194 1 495 . 1 1 41 41 ARG CD C 13 43.3160 0.5 . 1 . . . A 41 ARG CD . 30194 1 496 . 1 1 41 41 ARG N N 15 120.8710 0.5 . 1 . . . A 41 ARG N . 30194 1 497 . 1 1 41 41 ARG NE N 15 93.3480 0.5 . 1 . . . A 41 ARG NE . 30194 1 498 . 1 1 42 42 LYS H H 1 7.6960 0.04 . 1 . . . A 42 LYS H . 30194 1 499 . 1 1 42 42 LYS HA H 1 4.1800 0.04 . 1 . . . A 42 LYS HA . 30194 1 500 . 1 1 42 42 LYS HB2 H 1 2.0340 0.04 . 2 . . . A 42 LYS HB2 . 30194 1 501 . 1 1 42 42 LYS HB3 H 1 2.0340 0.04 . 2 . . . A 42 LYS HB3 . 30194 1 502 . 1 1 42 42 LYS HG2 H 1 1.6550 0.04 . 1 . . . A 42 LYS HG2 . 30194 1 503 . 1 1 42 42 LYS HG3 H 1 1.7000 0.04 . 1 . . . A 42 LYS HG3 . 30194 1 504 . 1 1 42 42 LYS HD2 H 1 1.8520 0.04 . 2 . . . A 42 LYS HD2 . 30194 1 505 . 1 1 42 42 LYS HD3 H 1 1.8520 0.04 . 2 . . . A 42 LYS HD3 . 30194 1 506 . 1 1 42 42 LYS HE2 H 1 3.1990 0.04 . 2 . . . A 42 LYS HE2 . 30194 1 507 . 1 1 42 42 LYS HE3 H 1 3.1990 0.04 . 2 . . . A 42 LYS HE3 . 30194 1 508 . 1 1 42 42 LYS C C 13 177.8200 0.5 . 1 . . . A 42 LYS C . 30194 1 509 . 1 1 42 42 LYS CA C 13 58.8010 0.5 . 1 . . . A 42 LYS CA . 30194 1 510 . 1 1 42 42 LYS CB C 13 32.8080 0.5 . 1 . . . A 42 LYS CB . 30194 1 511 . 1 1 42 42 LYS CG C 13 25.3450 0.5 . 1 . . . A 42 LYS CG . 30194 1 512 . 1 1 42 42 LYS CD C 13 29.7200 0.5 . 1 . . . A 42 LYS CD . 30194 1 513 . 1 1 42 42 LYS CE C 13 42.5880 0.5 . 1 . . . A 42 LYS CE . 30194 1 514 . 1 1 42 42 LYS N N 15 118.4520 0.5 . 1 . . . A 42 LYS N . 30194 1 515 . 1 1 43 43 SER H H 1 7.6000 0.04 . 1 . . . A 43 SER H . 30194 1 516 . 1 1 43 43 SER HA H 1 4.6640 0.04 . 1 . . . A 43 SER HA . 30194 1 517 . 1 1 43 43 SER HB2 H 1 3.9950 0.04 . 2 . . . A 43 SER HB2 . 30194 1 518 . 1 1 43 43 SER HB3 H 1 3.9950 0.04 . 2 . . . A 43 SER HB3 . 30194 1 519 . 1 1 43 43 SER C C 13 174.7100 0.5 . 1 . . . A 43 SER C . 30194 1 520 . 1 1 43 43 SER CA C 13 58.6300 0.5 . 1 . . . A 43 SER CA . 30194 1 521 . 1 1 43 43 SER CB C 13 64.3000 0.5 . 1 . . . A 43 SER CB . 30194 1 522 . 1 1 43 43 SER N N 15 114.2630 0.5 . 1 . . . A 43 SER N . 30194 1 523 . 1 1 44 44 GLN H H 1 7.4150 0.04 . 1 . . . A 44 GLN H . 30194 1 524 . 1 1 44 44 GLN HA H 1 4.1400 0.04 . 1 . . . A 44 GLN HA . 30194 1 525 . 1 1 44 44 GLN HB2 H 1 1.6840 0.04 . 1 . . . A 44 GLN HB2 . 30194 1 526 . 1 1 44 44 GLN HB3 H 1 1.9650 0.04 . 1 . . . A 44 GLN HB3 . 30194 1 527 . 1 1 44 44 GLN HG2 H 1 1.5280 0.04 . 1 . . . A 44 GLN HG2 . 30194 1 528 . 1 1 44 44 GLN HG3 H 1 1.7370 0.04 . 1 . . . A 44 GLN HG3 . 30194 1 529 . 1 1 44 44 GLN HE21 H 1 6.5480 0.04 . 1 . . . A 44 GLN HE21 . 30194 1 530 . 1 1 44 44 GLN HE22 H 1 6.4370 0.04 . 1 . . . A 44 GLN HE22 . 30194 1 531 . 1 1 44 44 GLN C C 13 174.7200 0.5 . 1 . . . A 44 GLN C . 30194 1 532 . 1 1 44 44 GLN CA C 13 55.4540 0.5 . 1 . . . A 44 GLN CA . 30194 1 533 . 1 1 44 44 GLN CB C 13 29.1660 0.5 . 1 . . . A 44 GLN CB . 30194 1 534 . 1 1 44 44 GLN CG C 13 33.3000 0.5 . 1 . . . A 44 GLN CG . 30194 1 535 . 1 1 44 44 GLN CD C 13 180.0530 0.5 . 1 . . . A 44 GLN CD . 30194 1 536 . 1 1 44 44 GLN N N 15 120.6040 0.5 . 1 . . . A 44 GLN N . 30194 1 537 . 1 1 44 44 GLN NE2 N 15 113.6820 0.5 . 1 . . . A 44 GLN NE2 . 30194 1 538 . 1 1 45 45 LYS H H 1 7.9540 0.04 . 1 . . . A 45 LYS H . 30194 1 539 . 1 1 45 45 LYS HA H 1 4.4100 0.04 . 1 . . . A 45 LYS HA . 30194 1 540 . 1 1 45 45 LYS HB2 H 1 1.8730 0.04 . 1 . . . A 45 LYS HB2 . 30194 1 541 . 1 1 45 45 LYS HB3 H 1 1.9700 0.04 . 1 . . . A 45 LYS HB3 . 30194 1 542 . 1 1 45 45 LYS HG2 H 1 1.4940 0.04 . 1 . . . A 45 LYS HG2 . 30194 1 543 . 1 1 45 45 LYS HG3 H 1 1.5400 0.04 . 1 . . . A 45 LYS HG3 . 30194 1 544 . 1 1 45 45 LYS HD2 H 1 1.7990 0.04 . 2 . . . A 45 LYS HD2 . 30194 1 545 . 1 1 45 45 LYS HD3 H 1 1.7990 0.04 . 2 . . . A 45 LYS HD3 . 30194 1 546 . 1 1 45 45 LYS HE2 H 1 3.1110 0.04 . 2 . . . A 45 LYS HE2 . 30194 1 547 . 1 1 45 45 LYS HE3 H 1 3.1110 0.04 . 2 . . . A 45 LYS HE3 . 30194 1 548 . 1 1 45 45 LYS C C 13 175.9800 0.5 . 1 . . . A 45 LYS C . 30194 1 549 . 1 1 45 45 LYS CA C 13 56.7420 0.5 . 1 . . . A 45 LYS CA . 30194 1 550 . 1 1 45 45 LYS CB C 13 33.5800 0.5 . 1 . . . A 45 LYS CB . 30194 1 551 . 1 1 45 45 LYS CG C 13 25.3450 0.5 . 1 . . . A 45 LYS CG . 30194 1 552 . 1 1 45 45 LYS CD C 13 29.7200 0.5 . 1 . . . A 45 LYS CD . 30194 1 553 . 1 1 45 45 LYS CE C 13 42.5880 0.5 . 1 . . . A 45 LYS CE . 30194 1 554 . 1 1 45 45 LYS N N 15 121.1820 0.5 . 1 . . . A 45 LYS N . 30194 1 555 . 1 1 46 46 GLU H H 1 8.5750 0.04 . 1 . . . A 46 GLU H . 30194 1 556 . 1 1 46 46 GLU HA H 1 4.4200 0.04 . 1 . . . A 46 GLU HA . 30194 1 557 . 1 1 46 46 GLU HB2 H 1 2.1920 0.04 . 1 . . . A 46 GLU HB2 . 30194 1 558 . 1 1 46 46 GLU HB3 H 1 2.0150 0.04 . 1 . . . A 46 GLU HB3 . 30194 1 559 . 1 1 46 46 GLU HG2 H 1 2.3520 0.04 . 2 . . . A 46 GLU HG2 . 30194 1 560 . 1 1 46 46 GLU HG3 H 1 2.3520 0.04 . 2 . . . A 46 GLU HG3 . 30194 1 561 . 1 1 46 46 GLU C C 13 175.6500 0.5 . 1 . . . A 46 GLU C . 30194 1 562 . 1 1 46 46 GLU CA C 13 56.6430 0.5 . 1 . . . A 46 GLU CA . 30194 1 563 . 1 1 46 46 GLU CB C 13 31.0000 0.5 . 1 . . . A 46 GLU CB . 30194 1 564 . 1 1 46 46 GLU CG C 13 36.8100 0.5 . 1 . . . A 46 GLU CG . 30194 1 565 . 1 1 46 46 GLU N N 15 122.7190 0.5 . 1 . . . A 46 GLU N . 30194 1 566 . 1 1 47 47 GLU H H 1 8.0230 0.04 . 1 . . . A 47 GLU H . 30194 1 567 . 1 1 47 47 GLU HA H 1 4.2620 0.04 . 1 . . . A 47 GLU HA . 30194 1 568 . 1 1 47 47 GLU HB2 H 1 2.0210 0.04 . 1 . . . A 47 GLU HB2 . 30194 1 569 . 1 1 47 47 GLU HB3 H 1 2.1780 0.04 . 1 . . . A 47 GLU HB3 . 30194 1 570 . 1 1 47 47 GLU HG2 H 1 2.3320 0.04 . 2 . . . A 47 GLU HG2 . 30194 1 571 . 1 1 47 47 GLU HG3 H 1 2.3320 0.04 . 2 . . . A 47 GLU HG3 . 30194 1 572 . 1 1 47 47 GLU C C 13 180.9300 0.5 . 1 . . . A 47 GLU C . 30194 1 573 . 1 1 47 47 GLU CA C 13 58.6050 0.5 . 1 . . . A 47 GLU CA . 30194 1 574 . 1 1 47 47 GLU CB C 13 31.6490 0.5 . 1 . . . A 47 GLU CB . 30194 1 575 . 1 1 47 47 GLU CG C 13 36.6430 0.5 . 1 . . . A 47 GLU CG . 30194 1 576 . 1 1 47 47 GLU N N 15 127.5400 0.5 . 1 . . . A 47 GLU N . 30194 1 stop_ save_