data_18334 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18334 _Entry.Title ; NMR spatial structure of the trypsin inhibitor BWI-2c from the buckwheat seeds ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-03-19 _Entry.Accession_date 2012-03-19 _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 'NMR, 20 STRUCTURES' _Entry.Details 'NMR spatial structure of the trypsin inhibitor BWI-2c from the buckwheat seeds' _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 Konstantin Mineev . S. . 18334 2 Alexander Vassilevski . A. . 18334 3 Peter Oparin . B. . 18334 4 Eugene Grishin . V. . 18334 5 Tsezi Egorov . A. . 18334 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' . 18334 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID buckwheat . 18334 BWI-2c . 18334 'helical hairpin' . 18334 NMR . 18334 'trypsin inhibitor' . 18334 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18334 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 18334 '15N chemical shifts' 45 18334 '1H chemical shifts' 282 18334 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 . . 2013-02-11 2012-03-19 update BMRB 'update entry citation' 18334 1 . . 2012-05-29 2012-03-19 original author 'original release' 18334 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LQX 'BMRB Entry Tracking System' 18334 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 18334 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22612157 _Citation.Full_citation . _Citation.Title 'Buckwheat trypsin inhibitor with helical hairpin structure belongs to a new family of plant defence peptides.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 446 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 69 _Citation.Page_last 77 _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 Peter Oparin . B. . 18334 1 2 Konstantin Mineev . S. . 18334 1 3 Yakov Dunaevsky . E. . 18334 1 4 Alexander Arseniev . S. . 18334 1 5 Mikhail Belozersky . A. . 18334 1 6 Eugene Grishin . V. . 18334 1 7 Tsezi Egorov . A. . 18334 1 8 Alexander Vassilevski . A. . 18334 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18334 _Assembly.ID 1 _Assembly.Name 'trypsin inhibitor BWI-2c' _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 'trypsin inhibitor BWI-2c' 1 $bwi2c A . yes native no no . . . 18334 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'trypsin inhibitor BWI-2c' 1 CYS 11 11 SG . 1 'trypsin inhibitor BWI-2c' 1 CYS 32 32 SG 1 bwi2c 11 CYS SG 1 bwi2c 32 CYS SG 18334 1 2 disulfide single . 1 'trypsin inhibitor BWI-2c' 1 CYS 15 15 SG . 1 'trypsin inhibitor BWI-2c' 1 CYS 28 28 SG 1 bwi2c 15 CYS SG 1 bwi2c 28 CYS SG 18334 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_bwi2c _Entity.Sf_category entity _Entity.Sf_framecode bwi2c _Entity.Entry_ID 18334 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name bwi2c _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 ; SEKPQQELEECQNVCRMKRW STEMVHRCEKKCEEKFERQQ R ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5196.967 _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 PDB 2LQX . "Nmr Spatial Structure Of The Trypsin Inhibitor Bwi-2c From The Buckwheat Seeds" . . . . . 100.00 41 100.00 100.00 3.26e-18 . . . . 18334 1 2 no SP P86794 . "RecName: Full=Trypsin inhibitor 2c; AltName: Full=BWI-2c [Fagopyrum esculentum]" . . . . . 100.00 41 100.00 100.00 3.26e-18 . . . . 18334 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 . SER . 18334 1 2 . GLU . 18334 1 3 . LYS . 18334 1 4 . PRO . 18334 1 5 . GLN . 18334 1 6 . GLN . 18334 1 7 . GLU . 18334 1 8 . LEU . 18334 1 9 . GLU . 18334 1 10 . GLU . 18334 1 11 . CYS . 18334 1 12 . GLN . 18334 1 13 . ASN . 18334 1 14 . VAL . 18334 1 15 . CYS . 18334 1 16 . ARG . 18334 1 17 . MET . 18334 1 18 . LYS . 18334 1 19 . ARG . 18334 1 20 . TRP . 18334 1 21 . SER . 18334 1 22 . THR . 18334 1 23 . GLU . 18334 1 24 . MET . 18334 1 25 . VAL . 18334 1 26 . HIS . 18334 1 27 . ARG . 18334 1 28 . CYS . 18334 1 29 . GLU . 18334 1 30 . LYS . 18334 1 31 . LYS . 18334 1 32 . CYS . 18334 1 33 . GLU . 18334 1 34 . GLU . 18334 1 35 . LYS . 18334 1 36 . PHE . 18334 1 37 . GLU . 18334 1 38 . ARG . 18334 1 39 . GLN . 18334 1 40 . GLN . 18334 1 41 . ARG . 18334 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 . SER 1 1 18334 1 . GLU 2 2 18334 1 . LYS 3 3 18334 1 . PRO 4 4 18334 1 . GLN 5 5 18334 1 . GLN 6 6 18334 1 . GLU 7 7 18334 1 . LEU 8 8 18334 1 . GLU 9 9 18334 1 . GLU 10 10 18334 1 . CYS 11 11 18334 1 . GLN 12 12 18334 1 . ASN 13 13 18334 1 . VAL 14 14 18334 1 . CYS 15 15 18334 1 . ARG 16 16 18334 1 . MET 17 17 18334 1 . LYS 18 18 18334 1 . ARG 19 19 18334 1 . TRP 20 20 18334 1 . SER 21 21 18334 1 . THR 22 22 18334 1 . GLU 23 23 18334 1 . MET 24 24 18334 1 . VAL 25 25 18334 1 . HIS 26 26 18334 1 . ARG 27 27 18334 1 . CYS 28 28 18334 1 . GLU 29 29 18334 1 . LYS 30 30 18334 1 . LYS 31 31 18334 1 . CYS 32 32 18334 1 . GLU 33 33 18334 1 . GLU 34 34 18334 1 . LYS 35 35 18334 1 . PHE 36 36 18334 1 . GLU 37 37 18334 1 . ARG 38 38 18334 1 . GLN 39 39 18334 1 . GLN 40 40 18334 1 . ARG 41 41 18334 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 18334 _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 $bwi2c . 3617 organism . 'Fagopyrum esculentum' 'Common Buckwheat' . . Eukaryota Viridiplantae Fagopyrum esculentum . . . . . . . . . . . . . . . . . . . . . 18334 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 18334 _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 $bwi2c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pET-32b . . . . . . 18334 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18334 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sample in water' _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 bwi2c '[U-100% 15N]' . . 1 $bwi2c . . 1 . . mM . . . . 18334 1 2 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 18334 1 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 18334 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18334 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18334 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18334 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'sample in 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 bwi2c 'natural abundance' . . 1 $bwi2c . . 1 . . mM . . . . 18334 2 2 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 18334 2 3 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 18334 2 4 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18334 2 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 18334 _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' 20 . mM 18334 1 pH 6.8 0.1 pH 18334 1 pressure 1 . atm 18334 1 temperature 273 . K 18334 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18334 _Software.ID 1 _Software.Name CARA _Software.Version 1.8.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18334 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18334 1 'data analysis' 18334 1 'peak picking' 18334 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18334 _Software.ID 2 _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' . . 18334 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18334 2 processing 18334 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18334 _Software.ID 3 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18334 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18334 3 processing 18334 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18334 _Software.ID 4 _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' . . 18334 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18334 4 'structure solution' 18334 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18334 _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 18334 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 18334 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 18334 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 4 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 5 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 1 9 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18334 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 18334 _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 water protons . . . . ppm 4.69 internal indirect 0.251449519 . . . . . . . . . 18334 1 H 1 water protons . . . . ppm 4.69 internal direct 1 . . . . . . . . . 18334 1 N 15 water protons . . . . ppm 4.69 internal indirect 0.101329112 . . . . . . . . . 18334 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 18334 _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' . . . 18334 1 3 '3D 1H-15N TOCSY' . . . 18334 1 6 '2D DQF-COSY' . . . 18334 1 7 '2D 1H-1H TOCSY' . . . 18334 1 9 '2D 1H-13C HSQC' . . . 18334 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 SER HA H 1 4.085 0.002 . 1 . . . A 1 SER HA . 18334 1 2 . 1 1 1 1 SER CB C 13 67.539 0.01 . 1 . . . A 1 SER CB . 18334 1 3 . 1 1 1 1 SER HB2 H 1 3.510 0.002 . 2 . . . A 1 SER HB2 . 18334 1 4 . 1 1 1 1 SER HB3 H 1 3.325 0.002 . 2 . . . A 1 SER HB3 . 18334 1 5 . 1 1 2 2 GLU HA H 1 4.430 0.002 . 1 . . . A 2 GLU HA . 18334 1 6 . 1 1 2 2 GLU HB2 H 1 2.003 0.002 . 2 . . . A 2 GLU HB2 . 18334 1 7 . 1 1 2 2 GLU HB3 H 1 2.132 0.002 . 2 . . . A 2 GLU HB3 . 18334 1 8 . 1 1 2 2 GLU HG2 H 1 1.997 0.002 . 1 . . . A 2 GLU HG2 . 18334 1 9 . 1 1 2 2 GLU HG3 H 1 1.997 0.002 . 1 . . . A 2 GLU HG3 . 18334 1 10 . 1 1 3 3 LYS N N 15 122.592 0.05 . 1 . . . A 3 LYS N . 18334 1 11 . 1 1 3 3 LYS H H 1 8.479 0.002 . 1 . . . A 3 LYS H . 18334 1 12 . 1 1 3 3 LYS HA H 1 4.629 0.002 . 1 . . . A 3 LYS HA . 18334 1 13 . 1 1 3 3 LYS HB2 H 1 1.814 0.002 . 2 . . . A 3 LYS HB2 . 18334 1 14 . 1 1 3 3 LYS HB3 H 1 1.889 0.002 . 2 . . . A 3 LYS HB3 . 18334 1 15 . 1 1 3 3 LYS HG2 H 1 1.500 0.002 . 1 . . . A 3 LYS HG2 . 18334 1 16 . 1 1 3 3 LYS HG3 H 1 1.500 0.002 . 1 . . . A 3 LYS HG3 . 18334 1 17 . 1 1 3 3 LYS HD2 H 1 1.732 0.002 . 1 . . . A 3 LYS HD2 . 18334 1 18 . 1 1 3 3 LYS HD3 H 1 1.732 0.002 . 1 . . . A 3 LYS HD3 . 18334 1 19 . 1 1 3 3 LYS HE2 H 1 3.026 0.002 . 1 . . . A 3 LYS HE2 . 18334 1 20 . 1 1 3 3 LYS HE3 H 1 3.026 0.002 . 1 . . . A 3 LYS HE3 . 18334 1 21 . 1 1 4 4 PRO CD C 13 47.950 0.01 . 1 . . . A 4 PRO CD . 18334 1 22 . 1 1 4 4 PRO HA H 1 4.471 0.002 . 1 . . . A 4 PRO HA . 18334 1 23 . 1 1 4 4 PRO HB2 H 1 1.973 0.002 . 2 . . . A 4 PRO HB2 . 18334 1 24 . 1 1 4 4 PRO HB3 H 1 2.352 0.002 . 2 . . . A 4 PRO HB3 . 18334 1 25 . 1 1 4 4 PRO HG2 H 1 2.089 0.002 . 1 . . . A 4 PRO HG2 . 18334 1 26 . 1 1 4 4 PRO HG3 H 1 2.089 0.002 . 1 . . . A 4 PRO HG3 . 18334 1 27 . 1 1 4 4 PRO HD2 H 1 3.834 0.002 . 2 . . . A 4 PRO HD2 . 18334 1 28 . 1 1 4 4 PRO HD3 H 1 3.709 0.002 . 2 . . . A 4 PRO HD3 . 18334 1 29 . 1 1 5 5 GLN N N 15 119.721 0.05 . 1 . . . A 5 GLN N . 18334 1 30 . 1 1 5 5 GLN H H 1 8.457 0.002 . 1 . . . A 5 GLN H . 18334 1 31 . 1 1 5 5 GLN HA H 1 4.229 0.002 . 1 . . . A 5 GLN HA . 18334 1 32 . 1 1 5 5 GLN HB2 H 1 2.132 0.002 . 1 . . . A 5 GLN HB2 . 18334 1 33 . 1 1 5 5 GLN HB3 H 1 2.132 0.002 . 1 . . . A 5 GLN HB3 . 18334 1 34 . 1 1 5 5 GLN HG2 H 1 2.432 0.002 . 1 . . . A 5 GLN HG2 . 18334 1 35 . 1 1 5 5 GLN HG3 H 1 2.432 0.002 . 1 . . . A 5 GLN HG3 . 18334 1 36 . 1 1 5 5 GLN NE2 N 15 111.963 0.05 . 1 . . . A 5 GLN NE2 . 18334 1 37 . 1 1 5 5 GLN HE21 H 1 7.620 0.002 . 2 . . . A 5 GLN HE21 . 18334 1 38 . 1 1 5 5 GLN HE22 H 1 6.808 0.002 . 2 . . . A 5 GLN HE22 . 18334 1 39 . 1 1 6 6 GLN N N 15 121.276 0.05 . 1 . . . A 6 GLN N . 18334 1 40 . 1 1 6 6 GLN H H 1 8.209 0.002 . 1 . . . A 6 GLN H . 18334 1 41 . 1 1 6 6 GLN HA H 1 4.186 0.002 . 1 . . . A 6 GLN HA . 18334 1 42 . 1 1 6 6 GLN HB2 H 1 2.155 0.002 . 1 . . . A 6 GLN HB2 . 18334 1 43 . 1 1 6 6 GLN HB3 H 1 2.155 0.002 . 1 . . . A 6 GLN HB3 . 18334 1 44 . 1 1 6 6 GLN HG2 H 1 2.424 0.002 . 1 . . . A 6 GLN HG2 . 18334 1 45 . 1 1 6 6 GLN HG3 H 1 2.424 0.002 . 1 . . . A 6 GLN HG3 . 18334 1 46 . 1 1 6 6 GLN NE2 N 15 112.050 0.05 . 1 . . . A 6 GLN NE2 . 18334 1 47 . 1 1 6 6 GLN HE21 H 1 7.705 0.002 . 2 . . . A 6 GLN HE21 . 18334 1 48 . 1 1 6 6 GLN HE22 H 1 6.840 0.002 . 2 . . . A 6 GLN HE22 . 18334 1 49 . 1 1 7 7 GLU N N 15 119.814 0.05 . 1 . . . A 7 GLU N . 18334 1 50 . 1 1 7 7 GLU H H 1 8.481 0.002 . 1 . . . A 7 GLU H . 18334 1 51 . 1 1 7 7 GLU HA H 1 3.993 0.002 . 1 . . . A 7 GLU HA . 18334 1 52 . 1 1 7 7 GLU HB2 H 1 1.855 0.002 . 1 . . . A 7 GLU HB2 . 18334 1 53 . 1 1 7 7 GLU HB3 H 1 1.855 0.002 . 1 . . . A 7 GLU HB3 . 18334 1 54 . 1 1 7 7 GLU HG2 H 1 2.241 0.002 . 2 . . . A 7 GLU HG2 . 18334 1 55 . 1 1 7 7 GLU HG3 H 1 2.338 0.002 . 2 . . . A 7 GLU HG3 . 18334 1 56 . 1 1 8 8 LEU N N 15 122.128 0.05 . 1 . . . A 8 LEU N . 18334 1 57 . 1 1 8 8 LEU H H 1 7.798 0.002 . 1 . . . A 8 LEU H . 18334 1 58 . 1 1 8 8 LEU HA H 1 4.000 0.002 . 1 . . . A 8 LEU HA . 18334 1 59 . 1 1 8 8 LEU CB C 13 38.583 0.01 . 1 . . . A 8 LEU CB . 18334 1 60 . 1 1 8 8 LEU HB2 H 1 1.797 0.002 . 2 . . . A 8 LEU HB2 . 18334 1 61 . 1 1 8 8 LEU HB3 H 1 1.253 0.002 . 2 . . . A 8 LEU HB3 . 18334 1 62 . 1 1 8 8 LEU HG H 1 1.414 0.002 . 1 . . . A 8 LEU HG . 18334 1 63 . 1 1 8 8 LEU HD11 H 1 0.923 0.002 . 2 . . . A 8 LEU HD11 . 18334 1 64 . 1 1 8 8 LEU HD12 H 1 0.923 0.002 . 2 . . . A 8 LEU HD12 . 18334 1 65 . 1 1 8 8 LEU HD13 H 1 0.923 0.002 . 2 . . . A 8 LEU HD13 . 18334 1 66 . 1 1 8 8 LEU HD21 H 1 0.791 0.002 . 2 . . . A 8 LEU HD21 . 18334 1 67 . 1 1 8 8 LEU HD22 H 1 0.791 0.002 . 2 . . . A 8 LEU HD22 . 18334 1 68 . 1 1 8 8 LEU HD23 H 1 0.791 0.002 . 2 . . . A 8 LEU HD23 . 18334 1 69 . 1 1 8 8 LEU CD1 C 13 21.482 0.01 . 1 . . . A 8 LEU CD1 . 18334 1 70 . 1 1 8 8 LEU CD2 C 13 22.736 0.01 . 1 . . . A 8 LEU CD2 . 18334 1 71 . 1 1 9 9 GLU N N 15 119.454 0.05 . 1 . . . A 9 GLU N . 18334 1 72 . 1 1 9 9 GLU H H 1 8.033 0.002 . 1 . . . A 9 GLU H . 18334 1 73 . 1 1 9 9 GLU HA H 1 4.079 0.002 . 1 . . . A 9 GLU HA . 18334 1 74 . 1 1 9 9 GLU HB2 H 1 2.080 0.002 . 1 . . . A 9 GLU HB2 . 18334 1 75 . 1 1 9 9 GLU HB3 H 1 2.080 0.002 . 1 . . . A 9 GLU HB3 . 18334 1 76 . 1 1 9 9 GLU HG2 H 1 2.274 0.002 . 2 . . . A 9 GLU HG2 . 18334 1 77 . 1 1 9 9 GLU HG3 H 1 2.381 0.002 . 2 . . . A 9 GLU HG3 . 18334 1 78 . 1 1 10 10 GLU N N 15 119.338 0.05 . 1 . . . A 10 GLU N . 18334 1 79 . 1 1 10 10 GLU H H 1 8.157 0.002 . 1 . . . A 10 GLU H . 18334 1 80 . 1 1 10 10 GLU HA H 1 4.132 0.002 . 1 . . . A 10 GLU HA . 18334 1 81 . 1 1 10 10 GLU HB2 H 1 2.080 0.002 . 1 . . . A 10 GLU HB2 . 18334 1 82 . 1 1 10 10 GLU HB3 H 1 2.080 0.002 . 1 . . . A 10 GLU HB3 . 18334 1 83 . 1 1 10 10 GLU HG2 H 1 2.295 0.002 . 2 . . . A 10 GLU HG2 . 18334 1 84 . 1 1 10 10 GLU HG3 H 1 2.403 0.002 . 2 . . . A 10 GLU HG3 . 18334 1 85 . 1 1 11 11 CYS N N 15 119.277 0.05 . 1 . . . A 11 CYS N . 18334 1 86 . 1 1 11 11 CYS H H 1 7.940 0.002 . 1 . . . A 11 CYS H . 18334 1 87 . 1 1 11 11 CYS HA H 1 4.293 0.002 . 1 . . . A 11 CYS HA . 18334 1 88 . 1 1 11 11 CYS HB2 H 1 3.670 0.002 . 2 . . . A 11 CYS HB2 . 18334 1 89 . 1 1 11 11 CYS HB3 H 1 3.241 0.002 . 2 . . . A 11 CYS HB3 . 18334 1 90 . 1 1 12 12 GLN N N 15 118.168 0.05 . 1 . . . A 12 GLN N . 18334 1 91 . 1 1 12 12 GLN H H 1 8.591 0.002 . 1 . . . A 12 GLN H . 18334 1 92 . 1 1 12 12 GLN HA H 1 3.820 0.002 . 1 . . . A 12 GLN HA . 18334 1 93 . 1 1 12 12 GLN HB2 H 1 2.371 0.002 . 2 . . . A 12 GLN HB2 . 18334 1 94 . 1 1 12 12 GLN HB3 H 1 1.984 0.002 . 2 . . . A 12 GLN HB3 . 18334 1 95 . 1 1 12 12 GLN HG2 H 1 2.115 0.002 . 2 . . . A 12 GLN HG2 . 18334 1 96 . 1 1 12 12 GLN HG3 H 1 2.888 0.002 . 2 . . . A 12 GLN HG3 . 18334 1 97 . 1 1 12 12 GLN NE2 N 15 110.513 0.05 . 1 . . . A 12 GLN NE2 . 18334 1 98 . 1 1 12 12 GLN HE21 H 1 7.073 0.002 . 1 . . . A 12 GLN HE21 . 18334 1 99 . 1 1 12 12 GLN HE22 H 1 7.073 0.002 . 1 . . . A 12 GLN HE22 . 18334 1 100 . 1 1 13 13 ASN N N 15 118.601 0.05 . 1 . . . A 13 ASN N . 18334 1 101 . 1 1 13 13 ASN H H 1 8.495 0.002 . 1 . . . A 13 ASN H . 18334 1 102 . 1 1 13 13 ASN HA H 1 4.457 0.002 . 1 . . . A 13 ASN HA . 18334 1 103 . 1 1 13 13 ASN HB2 H 1 3.006 0.002 . 2 . . . A 13 ASN HB2 . 18334 1 104 . 1 1 13 13 ASN HB3 H 1 2.872 0.002 . 2 . . . A 13 ASN HB3 . 18334 1 105 . 1 1 13 13 ASN ND2 N 15 112.597 0.05 . 1 . . . A 13 ASN ND2 . 18334 1 106 . 1 1 13 13 ASN HD21 H 1 7.604 0.002 . 2 . . . A 13 ASN HD21 . 18334 1 107 . 1 1 13 13 ASN HD22 H 1 6.935 0.002 . 2 . . . A 13 ASN HD22 . 18334 1 108 . 1 1 14 14 VAL N N 15 120.512 0.05 . 1 . . . A 14 VAL N . 18334 1 109 . 1 1 14 14 VAL H H 1 7.939 0.002 . 1 . . . A 14 VAL H . 18334 1 110 . 1 1 14 14 VAL HA H 1 3.682 0.002 . 1 . . . A 14 VAL HA . 18334 1 111 . 1 1 14 14 VAL HB H 1 2.402 0.002 . 1 . . . A 14 VAL HB . 18334 1 112 . 1 1 14 14 VAL HG11 H 1 1.156 0.002 . 2 . . . A 14 VAL HG11 . 18334 1 113 . 1 1 14 14 VAL HG12 H 1 1.156 0.002 . 2 . . . A 14 VAL HG12 . 18334 1 114 . 1 1 14 14 VAL HG13 H 1 1.156 0.002 . 2 . . . A 14 VAL HG13 . 18334 1 115 . 1 1 14 14 VAL HG21 H 1 0.963 0.002 . 2 . . . A 14 VAL HG21 . 18334 1 116 . 1 1 14 14 VAL HG22 H 1 0.963 0.002 . 2 . . . A 14 VAL HG22 . 18334 1 117 . 1 1 14 14 VAL HG23 H 1 0.963 0.002 . 2 . . . A 14 VAL HG23 . 18334 1 118 . 1 1 14 14 VAL CG1 C 13 20.385 0.01 . 1 . . . A 14 VAL CG1 . 18334 1 119 . 1 1 14 14 VAL CG2 C 13 17.877 0.01 . 1 . . . A 14 VAL CG2 . 18334 1 120 . 1 1 15 15 CYS N N 15 116.357 0.05 . 1 . . . A 15 CYS N . 18334 1 121 . 1 1 15 15 CYS H H 1 7.624 0.002 . 1 . . . A 15 CYS H . 18334 1 122 . 1 1 15 15 CYS HA H 1 4.498 0.002 . 1 . . . A 15 CYS HA . 18334 1 123 . 1 1 15 15 CYS HB2 H 1 3.692 0.002 . 2 . . . A 15 CYS HB2 . 18334 1 124 . 1 1 15 15 CYS HB3 H 1 3.402 0.002 . 2 . . . A 15 CYS HB3 . 18334 1 125 . 1 1 16 16 ARG N N 15 115.085 0.05 . 1 . . . A 16 ARG N . 18334 1 126 . 1 1 16 16 ARG H H 1 7.631 0.002 . 1 . . . A 16 ARG H . 18334 1 127 . 1 1 16 16 ARG HA H 1 4.284 0.002 . 1 . . . A 16 ARG HA . 18334 1 128 . 1 1 16 16 ARG HB2 H 1 2.123 0.002 . 2 . . . A 16 ARG HB2 . 18334 1 129 . 1 1 16 16 ARG HB3 H 1 1.908 0.002 . 2 . . . A 16 ARG HB3 . 18334 1 130 . 1 1 16 16 ARG HG3 H 1 1.685 0.002 . 1 . . . A 16 ARG HG3 . 18334 1 131 . 1 1 16 16 ARG HD2 H 1 3.303 0.002 . 2 . . . A 16 ARG HD2 . 18334 1 132 . 1 1 16 16 ARG HD3 H 1 3.087 0.002 . 2 . . . A 16 ARG HD3 . 18334 1 133 . 1 1 16 16 ARG NE N 15 85.819 0.05 . 1 . . . A 16 ARG NE . 18334 1 134 . 1 1 16 16 ARG HE H 1 7.783 0.002 . 1 . . . A 16 ARG HE . 18334 1 135 . 1 1 17 17 MET N N 15 117.779 0.05 . 1 . . . A 17 MET N . 18334 1 136 . 1 1 17 17 MET H H 1 7.666 0.002 . 1 . . . A 17 MET H . 18334 1 137 . 1 1 17 17 MET HA H 1 4.498 0.002 . 1 . . . A 17 MET HA . 18334 1 138 . 1 1 17 17 MET HB2 H 1 2.093 0.002 . 2 . . . A 17 MET HB2 . 18334 1 139 . 1 1 17 17 MET HB3 H 1 2.162 0.002 . 2 . . . A 17 MET HB3 . 18334 1 140 . 1 1 17 17 MET HG2 H 1 2.660 0.002 . 2 . . . A 17 MET HG2 . 18334 1 141 . 1 1 17 17 MET HG3 H 1 2.705 0.002 . 2 . . . A 17 MET HG3 . 18334 1 142 . 1 1 18 18 LYS N N 15 119.805 0.05 . 1 . . . A 18 LYS N . 18334 1 143 . 1 1 18 18 LYS H H 1 7.140 0.002 . 1 . . . A 18 LYS H . 18334 1 144 . 1 1 18 18 LYS HA H 1 3.939 0.002 . 1 . . . A 18 LYS HA . 18334 1 145 . 1 1 18 18 LYS CB C 13 29.398 0.01 . 1 . . . A 18 LYS CB . 18334 1 146 . 1 1 18 18 LYS HB2 H 1 0.810 0.002 . 2 . . . A 18 LYS HB2 . 18334 1 147 . 1 1 18 18 LYS HB3 H 1 0.467 0.002 . 2 . . . A 18 LYS HB3 . 18334 1 148 . 1 1 18 18 LYS HG2 H 1 0.931 0.002 . 2 . . . A 18 LYS HG2 . 18334 1 149 . 1 1 18 18 LYS HG3 H 1 0.703 0.002 . 2 . . . A 18 LYS HG3 . 18334 1 150 . 1 1 18 18 LYS CD C 13 25.597 0.01 . 1 . . . A 18 LYS CD . 18334 1 151 . 1 1 18 18 LYS HD2 H 1 0.848 0.002 . 1 . . . A 18 LYS HD2 . 18334 1 152 . 1 1 18 18 LYS HD3 H 1 0.848 0.002 . 1 . . . A 18 LYS HD3 . 18334 1 153 . 1 1 18 18 LYS CE C 13 39.498 0.01 . 1 . . . A 18 LYS CE . 18334 1 154 . 1 1 18 18 LYS HE2 H 1 2.573 0.002 . 2 . . . A 18 LYS HE2 . 18334 1 155 . 1 1 18 18 LYS HE3 H 1 2.514 0.002 . 2 . . . A 18 LYS HE3 . 18334 1 156 . 1 1 19 19 ARG HA H 1 4.333 0.002 . 1 . . . A 19 ARG HA . 18334 1 157 . 1 1 19 19 ARG HB2 H 1 1.957 0.002 . 2 . . . A 19 ARG HB2 . 18334 1 158 . 1 1 19 19 ARG HB3 H 1 1.814 0.002 . 2 . . . A 19 ARG HB3 . 18334 1 159 . 1 1 19 19 ARG CD C 13 40.810 0.01 . 1 . . . A 19 ARG CD . 18334 1 160 . 1 1 19 19 ARG HD2 H 1 3.227 0.002 . 1 . . . A 19 ARG HD2 . 18334 1 161 . 1 1 19 19 ARG HD3 H 1 3.227 0.002 . 1 . . . A 19 ARG HD3 . 18334 1 162 . 1 1 20 20 TRP N N 15 120.626 0.05 . 1 . . . A 20 TRP N . 18334 1 163 . 1 1 20 20 TRP H H 1 7.631 0.002 . 1 . . . A 20 TRP H . 18334 1 164 . 1 1 20 20 TRP CA C 13 51.215 0.01 . 1 . . . A 20 TRP CA . 18334 1 165 . 1 1 20 20 TRP HA H 1 5.134 0.002 . 1 . . . A 20 TRP HA . 18334 1 166 . 1 1 20 20 TRP HB2 H 1 3.621 0.002 . 2 . . . A 20 TRP HB2 . 18334 1 167 . 1 1 20 20 TRP HB3 H 1 3.320 0.002 . 2 . . . A 20 TRP HB3 . 18334 1 168 . 1 1 20 20 TRP NE1 N 15 127.687 0.05 . 1 . . . A 20 TRP NE1 . 18334 1 169 . 1 1 20 20 TRP HD1 H 1 7.097 0.002 . 1 . . . A 20 TRP HD1 . 18334 1 170 . 1 1 20 20 TRP HE3 H 1 7.497 0.002 . 1 . . . A 20 TRP HE3 . 18334 1 171 . 1 1 20 20 TRP HE1 H 1 10.100 0.002 . 1 . . . A 20 TRP HE1 . 18334 1 172 . 1 1 20 20 TRP HZ3 H 1 7.187 0.002 . 1 . . . A 20 TRP HZ3 . 18334 1 173 . 1 1 20 20 TRP HZ2 H 1 7.609 0.002 . 1 . . . A 20 TRP HZ2 . 18334 1 174 . 1 1 20 20 TRP HH2 H 1 7.250 0.002 . 1 . . . A 20 TRP HH2 . 18334 1 175 . 1 1 21 21 SER N N 15 115.180 0.05 . 1 . . . A 21 SER N . 18334 1 176 . 1 1 21 21 SER H H 1 8.387 0.002 . 1 . . . A 21 SER H . 18334 1 177 . 1 1 21 21 SER HA H 1 4.584 0.002 . 1 . . . A 21 SER HA . 18334 1 178 . 1 1 21 21 SER HB2 H 1 4.396 0.002 . 2 . . . A 21 SER HB2 . 18334 1 179 . 1 1 21 21 SER HB3 H 1 4.108 0.002 . 2 . . . A 21 SER HB3 . 18334 1 180 . 1 1 22 22 THR N N 15 116.947 0.05 . 1 . . . A 22 THR N . 18334 1 181 . 1 1 22 22 THR H H 1 8.723 0.002 . 1 . . . A 22 THR H . 18334 1 182 . 1 1 22 22 THR HA H 1 3.836 0.002 . 1 . . . A 22 THR HA . 18334 1 183 . 1 1 22 22 THR CB C 13 65.952 0.01 . 1 . . . A 22 THR CB . 18334 1 184 . 1 1 22 22 THR HB H 1 4.108 0.002 . 1 . . . A 22 THR HB . 18334 1 185 . 1 1 22 22 THR HG21 H 1 1.224 0.002 . 1 . . . A 22 THR HG21 . 18334 1 186 . 1 1 22 22 THR HG22 H 1 1.224 0.002 . 1 . . . A 22 THR HG22 . 18334 1 187 . 1 1 22 22 THR HG23 H 1 1.224 0.002 . 1 . . . A 22 THR HG23 . 18334 1 188 . 1 1 22 22 THR CG2 C 13 19.484 0.01 . 1 . . . A 22 THR CG2 . 18334 1 189 . 1 1 23 23 GLU N N 15 120.452 0.05 . 1 . . . A 23 GLU N . 18334 1 190 . 1 1 23 23 GLU H H 1 8.558 0.002 . 1 . . . A 23 GLU H . 18334 1 191 . 1 1 23 23 GLU HA H 1 4.121 0.002 . 1 . . . A 23 GLU HA . 18334 1 192 . 1 1 23 23 GLU HB2 H 1 1.919 0.002 . 2 . . . A 23 GLU HB2 . 18334 1 193 . 1 1 23 23 GLU HB3 H 1 2.070 0.002 . 2 . . . A 23 GLU HB3 . 18334 1 194 . 1 1 23 23 GLU HG2 H 1 2.295 0.002 . 1 . . . A 23 GLU HG2 . 18334 1 195 . 1 1 23 23 GLU HG3 H 1 2.295 0.002 . 1 . . . A 23 GLU HG3 . 18334 1 196 . 1 1 24 24 MET N N 15 119.365 0.05 . 1 . . . A 24 MET N . 18334 1 197 . 1 1 24 24 MET H H 1 7.472 0.002 . 1 . . . A 24 MET H . 18334 1 198 . 1 1 24 24 MET HA H 1 4.027 0.002 . 1 . . . A 24 MET HA . 18334 1 199 . 1 1 24 24 MET HB2 H 1 1.865 0.002 . 2 . . . A 24 MET HB2 . 18334 1 200 . 1 1 24 24 MET HB3 H 1 1.141 0.002 . 2 . . . A 24 MET HB3 . 18334 1 201 . 1 1 24 24 MET HG2 H 1 2.251 0.002 . 2 . . . A 24 MET HG2 . 18334 1 202 . 1 1 24 24 MET HG3 H 1 2.469 0.002 . 2 . . . A 24 MET HG3 . 18334 1 203 . 1 1 25 25 VAL N N 15 122.660 0.05 . 1 . . . A 25 VAL N . 18334 1 204 . 1 1 25 25 VAL H H 1 8.353 0.002 . 1 . . . A 25 VAL H . 18334 1 205 . 1 1 25 25 VAL HA H 1 3.603 0.002 . 1 . . . A 25 VAL HA . 18334 1 206 . 1 1 25 25 VAL HB H 1 2.276 0.002 . 1 . . . A 25 VAL HB . 18334 1 207 . 1 1 25 25 VAL HG11 H 1 1.300 0.002 . 2 . . . A 25 VAL HG11 . 18334 1 208 . 1 1 25 25 VAL HG12 H 1 1.300 0.002 . 2 . . . A 25 VAL HG12 . 18334 1 209 . 1 1 25 25 VAL HG13 H 1 1.300 0.002 . 2 . . . A 25 VAL HG13 . 18334 1 210 . 1 1 25 25 VAL HG21 H 1 0.953 0.002 . 2 . . . A 25 VAL HG21 . 18334 1 211 . 1 1 25 25 VAL HG22 H 1 0.953 0.002 . 2 . . . A 25 VAL HG22 . 18334 1 212 . 1 1 25 25 VAL HG23 H 1 0.953 0.002 . 2 . . . A 25 VAL HG23 . 18334 1 213 . 1 1 25 25 VAL CG1 C 13 20.542 0.01 . 1 . . . A 25 VAL CG1 . 18334 1 214 . 1 1 25 25 VAL CG2 C 13 22.384 0.01 . 1 . . . A 25 VAL CG2 . 18334 1 215 . 1 1 26 26 HIS N N 15 117.842 0.05 . 1 . . . A 26 HIS N . 18334 1 216 . 1 1 26 26 HIS H H 1 8.292 0.002 . 1 . . . A 26 HIS H . 18334 1 217 . 1 1 26 26 HIS HA H 1 4.755 0.002 . 1 . . . A 26 HIS HA . 18334 1 218 . 1 1 26 26 HIS HB2 H 1 3.288 0.002 . 1 . . . A 26 HIS HB2 . 18334 1 219 . 1 1 26 26 HIS HB3 H 1 3.288 0.002 . 1 . . . A 26 HIS HB3 . 18334 1 220 . 1 1 26 26 HIS HD2 H 1 7.157 0.002 . 1 . . . A 26 HIS HD2 . 18334 1 221 . 1 1 26 26 HIS HE1 H 1 8.122 0.002 . 1 . . . A 26 HIS HE1 . 18334 1 222 . 1 1 27 27 ARG N N 15 119.552 0.05 . 1 . . . A 27 ARG N . 18334 1 223 . 1 1 27 27 ARG H H 1 8.040 0.002 . 1 . . . A 27 ARG H . 18334 1 224 . 1 1 27 27 ARG HA H 1 4.017 0.002 . 1 . . . A 27 ARG HA . 18334 1 225 . 1 1 27 27 ARG HB2 H 1 1.898 0.002 . 1 . . . A 27 ARG HB2 . 18334 1 226 . 1 1 27 27 ARG HB3 H 1 1.898 0.002 . 1 . . . A 27 ARG HB3 . 18334 1 227 . 1 1 27 27 ARG HG2 H 1 1.683 0.002 . 1 . . . A 27 ARG HG2 . 18334 1 228 . 1 1 27 27 ARG HG3 H 1 1.683 0.002 . 1 . . . A 27 ARG HG3 . 18334 1 229 . 1 1 27 27 ARG HD2 H 1 3.187 0.002 . 1 . . . A 27 ARG HD2 . 18334 1 230 . 1 1 27 27 ARG HD3 H 1 3.187 0.002 . 1 . . . A 27 ARG HD3 . 18334 1 231 . 1 1 28 28 CYS N N 15 120.884 0.05 . 1 . . . A 28 CYS N . 18334 1 232 . 1 1 28 28 CYS H H 1 7.987 0.002 . 1 . . . A 28 CYS H . 18334 1 233 . 1 1 28 28 CYS HA H 1 4.338 0.002 . 1 . . . A 28 CYS HA . 18334 1 234 . 1 1 28 28 CYS HB2 H 1 3.874 0.002 . 2 . . . A 28 CYS HB2 . 18334 1 235 . 1 1 28 28 CYS HB3 H 1 3.155 0.002 . 2 . . . A 28 CYS HB3 . 18334 1 236 . 1 1 29 29 GLU N N 15 122.292 0.05 . 1 . . . A 29 GLU N . 18334 1 237 . 1 1 29 29 GLU H H 1 9.094 0.002 . 1 . . . A 29 GLU H . 18334 1 238 . 1 1 29 29 GLU HA H 1 3.737 0.002 . 1 . . . A 29 GLU HA . 18334 1 239 . 1 1 29 29 GLU HB2 H 1 2.112 0.002 . 2 . . . A 29 GLU HB2 . 18334 1 240 . 1 1 29 29 GLU HB3 H 1 2.510 0.002 . 2 . . . A 29 GLU HB3 . 18334 1 241 . 1 1 29 29 GLU HG2 H 1 2.784 0.002 . 2 . . . A 29 GLU HG2 . 18334 1 242 . 1 1 29 29 GLU HG3 H 1 1.962 0.002 . 2 . . . A 29 GLU HG3 . 18334 1 243 . 1 1 30 30 LYS N N 15 120.478 0.05 . 1 . . . A 30 LYS N . 18334 1 244 . 1 1 30 30 LYS H H 1 8.185 0.002 . 1 . . . A 30 LYS H . 18334 1 245 . 1 1 30 30 LYS HA H 1 4.194 0.002 . 1 . . . A 30 LYS HA . 18334 1 246 . 1 1 30 30 LYS HB2 H 1 1.941 0.002 . 1 . . . A 30 LYS HB2 . 18334 1 247 . 1 1 30 30 LYS HB3 H 1 1.941 0.002 . 1 . . . A 30 LYS HB3 . 18334 1 248 . 1 1 30 30 LYS CG C 13 21.522 0.01 . 1 . . . A 30 LYS CG . 18334 1 249 . 1 1 30 30 LYS HG2 H 1 1.715 0.002 . 2 . . . A 30 LYS HG2 . 18334 1 250 . 1 1 30 30 LYS HG3 H 1 1.489 0.002 . 2 . . . A 30 LYS HG3 . 18334 1 251 . 1 1 31 31 LYS N N 15 121.389 0.05 . 1 . . . A 31 LYS N . 18334 1 252 . 1 1 31 31 LYS H H 1 7.985 0.002 . 1 . . . A 31 LYS H . 18334 1 253 . 1 1 31 31 LYS HA H 1 4.223 0.002 . 1 . . . A 31 LYS HA . 18334 1 254 . 1 1 31 31 LYS HB2 H 1 2.112 0.002 . 1 . . . A 31 LYS HB2 . 18334 1 255 . 1 1 31 31 LYS HB3 H 1 2.112 0.002 . 1 . . . A 31 LYS HB3 . 18334 1 256 . 1 1 31 31 LYS HG2 H 1 1.736 0.002 . 2 . . . A 31 LYS HG2 . 18334 1 257 . 1 1 31 31 LYS HG3 H 1 1.608 0.002 . 2 . . . A 31 LYS HG3 . 18334 1 258 . 1 1 31 31 LYS CE C 13 39.498 0.01 . 1 . . . A 31 LYS CE . 18334 1 259 . 1 1 31 31 LYS HE2 H 1 3.006 0.002 . 1 . . . A 31 LYS HE2 . 18334 1 260 . 1 1 31 31 LYS HE3 H 1 3.006 0.002 . 1 . . . A 31 LYS HE3 . 18334 1 261 . 1 1 32 32 CYS N N 15 117.506 0.05 . 1 . . . A 32 CYS N . 18334 1 262 . 1 1 32 32 CYS H H 1 8.098 0.002 . 1 . . . A 32 CYS H . 18334 1 263 . 1 1 32 32 CYS HA H 1 4.487 0.002 . 1 . . . A 32 CYS HA . 18334 1 264 . 1 1 32 32 CYS HB2 H 1 3.595 0.002 . 2 . . . A 32 CYS HB2 . 18334 1 265 . 1 1 32 32 CYS HB3 H 1 3.122 0.002 . 2 . . . A 32 CYS HB3 . 18334 1 266 . 1 1 33 33 GLU N N 15 119.475 0.05 . 1 . . . A 33 GLU N . 18334 1 267 . 1 1 33 33 GLU H H 1 7.753 0.002 . 1 . . . A 33 GLU H . 18334 1 268 . 1 1 33 33 GLU HA H 1 4.065 0.002 . 1 . . . A 33 GLU HA . 18334 1 269 . 1 1 33 33 GLU HB2 H 1 2.285 0.002 . 1 . . . A 33 GLU HB2 . 18334 1 270 . 1 1 33 33 GLU HB3 H 1 2.285 0.002 . 1 . . . A 33 GLU HB3 . 18334 1 271 . 1 1 33 33 GLU HG2 H 1 2.482 0.002 . 1 . . . A 33 GLU HG2 . 18334 1 272 . 1 1 33 33 GLU HG3 H 1 2.482 0.002 . 1 . . . A 33 GLU HG3 . 18334 1 273 . 1 1 34 34 GLU N N 15 118.873 0.05 . 1 . . . A 34 GLU N . 18334 1 274 . 1 1 34 34 GLU H H 1 8.072 0.002 . 1 . . . A 34 GLU H . 18334 1 275 . 1 1 34 34 GLU HA H 1 4.111 0.002 . 1 . . . A 34 GLU HA . 18334 1 276 . 1 1 34 34 GLU HB2 H 1 2.155 0.002 . 1 . . . A 34 GLU HB2 . 18334 1 277 . 1 1 34 34 GLU HB3 H 1 2.155 0.002 . 1 . . . A 34 GLU HB3 . 18334 1 278 . 1 1 34 34 GLU HG2 H 1 2.244 0.002 . 2 . . . A 34 GLU HG2 . 18334 1 279 . 1 1 34 34 GLU HG3 H 1 2.510 0.002 . 2 . . . A 34 GLU HG3 . 18334 1 280 . 1 1 35 35 LYS N N 15 118.244 0.05 . 1 . . . A 35 LYS N . 18334 1 281 . 1 1 35 35 LYS H H 1 7.732 0.002 . 1 . . . A 35 LYS H . 18334 1 282 . 1 1 35 35 LYS HA H 1 4.070 0.002 . 1 . . . A 35 LYS HA . 18334 1 283 . 1 1 35 35 LYS HB2 H 1 1.747 0.002 . 2 . . . A 35 LYS HB2 . 18334 1 284 . 1 1 35 35 LYS HB3 H 1 1.640 0.002 . 2 . . . A 35 LYS HB3 . 18334 1 285 . 1 1 35 35 LYS CG C 13 22.070 0.01 . 1 . . . A 35 LYS CG . 18334 1 286 . 1 1 35 35 LYS HG2 H 1 1.265 0.002 . 2 . . . A 35 LYS HG2 . 18334 1 287 . 1 1 35 35 LYS HG3 H 1 1.006 0.002 . 2 . . . A 35 LYS HG3 . 18334 1 288 . 1 1 35 35 LYS HD2 H 1 1.619 0.002 . 1 . . . A 35 LYS HD2 . 18334 1 289 . 1 1 35 35 LYS HD3 H 1 1.619 0.002 . 1 . . . A 35 LYS HD3 . 18334 1 290 . 1 1 35 35 LYS HE2 H 1 2.919 0.002 . 1 . . . A 35 LYS HE2 . 18334 1 291 . 1 1 35 35 LYS HE3 H 1 2.919 0.002 . 1 . . . A 35 LYS HE3 . 18334 1 292 . 1 1 36 36 PHE N N 15 117.068 0.05 . 1 . . . A 36 PHE N . 18334 1 293 . 1 1 36 36 PHE H H 1 7.710 0.002 . 1 . . . A 36 PHE H . 18334 1 294 . 1 1 36 36 PHE HA H 1 4.659 0.002 . 1 . . . A 36 PHE HA . 18334 1 295 . 1 1 36 36 PHE CB C 13 37.362 0.01 . 1 . . . A 36 PHE CB . 18334 1 296 . 1 1 36 36 PHE HB2 H 1 3.389 0.002 . 2 . . . A 36 PHE HB2 . 18334 1 297 . 1 1 36 36 PHE HB3 H 1 2.972 0.002 . 2 . . . A 36 PHE HB3 . 18334 1 298 . 1 1 36 36 PHE HD1 H 1 7.428 0.002 . 1 . . . A 36 PHE HD1 . 18334 1 299 . 1 1 36 36 PHE HE1 H 1 7.350 0.002 . 1 . . . A 36 PHE HE1 . 18334 1 300 . 1 1 36 36 PHE HZ H 1 7.302 0.002 . 1 . . . A 36 PHE HZ . 18334 1 301 . 1 1 36 36 PHE HE2 H 1 7.350 0.002 . 1 . . . A 36 PHE HE2 . 18334 1 302 . 1 1 36 36 PHE HD2 H 1 7.428 0.002 . 1 . . . A 36 PHE HD2 . 18334 1 303 . 1 1 37 37 GLU N N 15 120.796 0.05 . 1 . . . A 37 GLU N . 18334 1 304 . 1 1 37 37 GLU H H 1 8.125 0.002 . 1 . . . A 37 GLU H . 18334 1 305 . 1 1 37 37 GLU HA H 1 4.248 0.002 . 1 . . . A 37 GLU HA . 18334 1 306 . 1 1 37 37 GLU HB2 H 1 2.134 0.002 . 1 . . . A 37 GLU HB2 . 18334 1 307 . 1 1 37 37 GLU HB3 H 1 2.134 0.002 . 1 . . . A 37 GLU HB3 . 18334 1 308 . 1 1 37 37 GLU HG2 H 1 2.338 0.002 . 2 . . . A 37 GLU HG2 . 18334 1 309 . 1 1 37 37 GLU HG3 H 1 2.403 0.002 . 2 . . . A 37 GLU HG3 . 18334 1 310 . 1 1 38 38 ARG N N 15 120.517 0.05 . 1 . . . A 38 ARG N . 18334 1 311 . 1 1 38 38 ARG H H 1 8.158 0.002 . 1 . . . A 38 ARG H . 18334 1 312 . 1 1 38 38 ARG HA H 1 4.358 0.002 . 1 . . . A 38 ARG HA . 18334 1 313 . 1 1 38 38 ARG HB2 H 1 1.932 0.002 . 2 . . . A 38 ARG HB2 . 18334 1 314 . 1 1 38 38 ARG HB3 H 1 1.865 0.002 . 2 . . . A 38 ARG HB3 . 18334 1 315 . 1 1 38 38 ARG HG2 H 1 1.745 0.002 . 1 . . . A 38 ARG HG2 . 18334 1 316 . 1 1 38 38 ARG HG3 H 1 1.745 0.002 . 1 . . . A 38 ARG HG3 . 18334 1 317 . 1 1 38 38 ARG HD2 H 1 3.267 0.002 . 1 . . . A 38 ARG HD2 . 18334 1 318 . 1 1 38 38 ARG HD3 H 1 3.267 0.002 . 1 . . . A 38 ARG HD3 . 18334 1 319 . 1 1 39 39 GLN N N 15 120.472 0.05 . 1 . . . A 39 GLN N . 18334 1 320 . 1 1 39 39 GLN H H 1 8.208 0.002 . 1 . . . A 39 GLN H . 18334 1 321 . 1 1 39 39 GLN HA H 1 4.357 0.002 . 1 . . . A 39 GLN HA . 18334 1 322 . 1 1 39 39 GLN HB2 H 1 2.005 0.002 . 2 . . . A 39 GLN HB2 . 18334 1 323 . 1 1 39 39 GLN HB3 H 1 2.073 0.002 . 2 . . . A 39 GLN HB3 . 18334 1 324 . 1 1 39 39 GLN CG C 13 31.230 0.01 . 1 . . . A 39 GLN CG . 18334 1 325 . 1 1 39 39 GLN HG2 H 1 2.435 0.002 . 2 . . . A 39 GLN HG2 . 18334 1 326 . 1 1 39 39 GLN HG3 H 1 2.049 0.002 . 2 . . . A 39 GLN HG3 . 18334 1 327 . 1 1 39 39 GLN NE2 N 15 112.148 0.05 . 1 . . . A 39 GLN NE2 . 18334 1 328 . 1 1 39 39 GLN HE21 H 1 7.509 0.002 . 2 . . . A 39 GLN HE21 . 18334 1 329 . 1 1 39 39 GLN HE22 H 1 6.886 0.002 . 2 . . . A 39 GLN HE22 . 18334 1 330 . 1 1 40 40 GLN N N 15 121.629 0.05 . 1 . . . A 40 GLN N . 18334 1 331 . 1 1 40 40 GLN H H 1 8.268 0.002 . 1 . . . A 40 GLN H . 18334 1 332 . 1 1 40 40 GLN HA H 1 4.358 0.002 . 1 . . . A 40 GLN HA . 18334 1 333 . 1 1 40 40 GLN HB2 H 1 2.360 0.002 . 2 . . . A 40 GLN HB2 . 18334 1 334 . 1 1 40 40 GLN HB3 H 1 2.145 0.002 . 2 . . . A 40 GLN HB3 . 18334 1 335 . 1 1 40 40 GLN HG2 H 1 2.005 0.002 . 1 . . . A 40 GLN HG2 . 18334 1 336 . 1 1 40 40 GLN HG3 H 1 2.005 0.002 . 1 . . . A 40 GLN HG3 . 18334 1 337 . 1 1 40 40 GLN NE2 N 15 112.395 0.05 . 1 . . . A 40 GLN NE2 . 18334 1 338 . 1 1 40 40 GLN HE21 H 1 6.781 0.002 . 2 . . . A 40 GLN HE21 . 18334 1 339 . 1 1 40 40 GLN HE22 H 1 7.483 0.002 . 2 . . . A 40 GLN HE22 . 18334 1 340 . 1 1 41 41 ARG N N 15 127.847 0.05 . 1 . . . A 41 ARG N . 18334 1 341 . 1 1 41 41 ARG H H 1 7.948 0.002 . 1 . . . A 41 ARG H . 18334 1 342 . 1 1 41 41 ARG HA H 1 4.211 0.002 . 1 . . . A 41 ARG HA . 18334 1 343 . 1 1 41 41 ARG HB2 H 1 1.887 0.002 . 2 . . . A 41 ARG HB2 . 18334 1 344 . 1 1 41 41 ARG HB3 H 1 1.747 0.002 . 2 . . . A 41 ARG HB3 . 18334 1 345 . 1 1 41 41 ARG HG2 H 1 1.640 0.002 . 1 . . . A 41 ARG HG2 . 18334 1 346 . 1 1 41 41 ARG HG3 H 1 1.640 0.002 . 1 . . . A 41 ARG HG3 . 18334 1 347 . 1 1 41 41 ARG HD2 H 1 3.221 0.002 . 1 . . . A 41 ARG HD2 . 18334 1 348 . 1 1 41 41 ARG HD3 H 1 3.221 0.002 . 1 . . . A 41 ARG HD3 . 18334 1 stop_ save_