data_18141 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18141 _Entry.Title ; Solution NMR structure of the novel conotoxin im23a from Conus imperialis ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-12-15 _Entry.Accession_date 2011-12-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _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 Keith Khoo . K. . 18141 2 Charles Galea . A. . 18141 3 Nonlawat Boonyalai . . . 18141 4 Raymond Norton . S. . 18141 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' . 18141 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conotoxin . 18141 'Conus imperialis' . 18141 hairpin . 18141 helix . 18141 novel . 18141 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18141 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 18141 '15N chemical shifts' 43 18141 '1H chemical shifts' 281 18141 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2012-05-10 2011-12-15 update BMRB 'update entry citation' 18141 1 . . 2012-03-19 2011-12-15 original author 'original release' 18141 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LMZ 'BMRB Entry Tracking System' 18141 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18141 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22399292 _Citation.Full_citation . _Citation.Title 'A Helical Conotoxin from Conus imperialis Has a Novel Cysteine Framework and Defines a New Superfamily.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 18 _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 14973 _Citation.Page_last 14983 _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 Mingyu Ye . . . 18141 1 2 Keith Khoo . K. . 18141 1 3 Shaoqiong Xu . . . 18141 1 4 Mi Zhou . . . 18141 1 5 Nonlawat Boonyalai . . . 18141 1 6 Matthew Perugini . A. . 18141 1 7 Xiaoxia Shao . . . 18141 1 8 Chengwu Chi . . . 18141 1 9 Charles Galea . A. . 18141 1 10 Chunguang Wang . . . 18141 1 11 Raymond Norton . S. . 18141 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18141 _Assembly.ID 1 _Assembly.Name 'novel conotoxin im23a from Conus imperialis' _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 'novel conotoxin im23a' 1 $entity A . yes native no no . . . 18141 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 . 1 CYS 4 4 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 18141 1 2 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 18141 1 3 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . 18141 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18141 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; IPYCGQTGAECYSWCIKQDL SKDWCCDFVKDIRMNPPADK CP ; _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 42 _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 4834.591 _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 2LMZ . "Solution Nmr Structure Of The Novel Conotoxin Im23a From Conus Imperialis" . . . . . 100.00 42 100.00 100.00 1.27e-21 . . . . 18141 1 2 no GB ACQ65998 . "conotoxin im23a precursor [Conus imperialis]" . . . . . 100.00 72 100.00 100.00 3.57e-23 . . . . 18141 1 3 no GB AFE82855 . "conotoxin mr23a precursor, partial [Conus marmoreus]" . . . . . 100.00 57 100.00 100.00 1.55e-22 . . . . 18141 1 4 no SP D0PX84 . "RecName: Full=Conotoxin im23a; AltName: Full=Im23.1; AltName: Full=U1-CTX-Ci1a; Flags: Precursor [Conus imperialis]" . . . . . 100.00 72 100.00 100.00 3.57e-23 . . . . 18141 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 . ILE . 18141 1 2 . PRO . 18141 1 3 . TYR . 18141 1 4 . CYS . 18141 1 5 . GLY . 18141 1 6 . GLN . 18141 1 7 . THR . 18141 1 8 . GLY . 18141 1 9 . ALA . 18141 1 10 . GLU . 18141 1 11 . CYS . 18141 1 12 . TYR . 18141 1 13 . SER . 18141 1 14 . TRP . 18141 1 15 . CYS . 18141 1 16 . ILE . 18141 1 17 . LYS . 18141 1 18 . GLN . 18141 1 19 . ASP . 18141 1 20 . LEU . 18141 1 21 . SER . 18141 1 22 . LYS . 18141 1 23 . ASP . 18141 1 24 . TRP . 18141 1 25 . CYS . 18141 1 26 . CYS . 18141 1 27 . ASP . 18141 1 28 . PHE . 18141 1 29 . VAL . 18141 1 30 . LYS . 18141 1 31 . ASP . 18141 1 32 . ILE . 18141 1 33 . ARG . 18141 1 34 . MET . 18141 1 35 . ASN . 18141 1 36 . PRO . 18141 1 37 . PRO . 18141 1 38 . ALA . 18141 1 39 . ASP . 18141 1 40 . LYS . 18141 1 41 . CYS . 18141 1 42 . PRO . 18141 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 . ILE 1 1 18141 1 . PRO 2 2 18141 1 . TYR 3 3 18141 1 . CYS 4 4 18141 1 . GLY 5 5 18141 1 . GLN 6 6 18141 1 . THR 7 7 18141 1 . GLY 8 8 18141 1 . ALA 9 9 18141 1 . GLU 10 10 18141 1 . CYS 11 11 18141 1 . TYR 12 12 18141 1 . SER 13 13 18141 1 . TRP 14 14 18141 1 . CYS 15 15 18141 1 . ILE 16 16 18141 1 . LYS 17 17 18141 1 . GLN 18 18 18141 1 . ASP 19 19 18141 1 . LEU 20 20 18141 1 . SER 21 21 18141 1 . LYS 22 22 18141 1 . ASP 23 23 18141 1 . TRP 24 24 18141 1 . CYS 25 25 18141 1 . CYS 26 26 18141 1 . ASP 27 27 18141 1 . PHE 28 28 18141 1 . VAL 29 29 18141 1 . LYS 30 30 18141 1 . ASP 31 31 18141 1 . ILE 32 32 18141 1 . ARG 33 33 18141 1 . MET 34 34 18141 1 . ASN 35 35 18141 1 . PRO 36 36 18141 1 . PRO 37 37 18141 1 . ALA 38 38 18141 1 . ASP 39 39 18141 1 . LYS 40 40 18141 1 . CYS 41 41 18141 1 . PRO 42 42 18141 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 18141 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 35631 organism . 'Conus imperialis' 'Conus imperialis' . . Eukaryota Metazoa Conus imperialis . . . . . . . . . . . . . . . . . . . . . 18141 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 18141 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-4T-1 . . . . . . 18141 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_GS-15N-im23a-recombinant _Sample.Sf_category sample _Sample.Sf_framecode GS-15N-im23a-recombinant _Sample.Entry_ID 18141 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity [U-15N] . . 1 $entity . . 128 . . uM . . . . 18141 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18141 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18141 1 stop_ save_ save_GS-im23a-recombinant-unlabelled _Sample.Sf_category sample _Sample.Sf_framecode GS-im23a-recombinant-unlabelled _Sample.Entry_ID 18141 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . . 128 . . uM . . . . 18141 2 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18141 2 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18141 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 18141 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 . pH 18141 1 pressure 1 . atm 18141 1 temperature 273 . K 18141 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18141 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18141 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18141 1 'data analysis' 18141 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18141 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18141 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18141 2 'peak picking' 18141 2 processing 18141 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18141 _Software.ID 3 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18141 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18141 3 'structure solution' 18141 3 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 18141 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18141 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18141 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18141 _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 DRX . 600 . . . 18141 1 2 spectrometer_2 Bruker Avance . 800 . . . 18141 1 3 spectrometer_3 Bruker Avance . 500 . . . 18141 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 18141 _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 $GS-15N-im23a-recombinant isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $GS-15N-im23a-recombinant isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $GS-15N-im23a-recombinant isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $GS-15N-im23a-recombinant isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $GS-15N-im23a-recombinant isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18141 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $GS-15N-im23a-recombinant isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $GS-im23a-recombinant-unlabelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $GS-im23a-recombinant-unlabelled isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18141 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 18141 _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 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.25144953 . . . . . . . . . 18141 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1.000000000 . . . . . . . . . 18141 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 internal indirect 0.101329118 . . . . . . . . . 18141 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 18141 _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' . . . 18141 1 2 '2D 1H-13C HSQC' . . . 18141 1 3 '2D 1H-1H TOCSY' . . . 18141 1 5 '2D 1H-1H NOESY' . . . 18141 1 6 '3D 1H-15N NOESY' . . . 18141 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 ILE HA H 1 4.54 . . 1 . . . A 1 ILE HA . 18141 1 2 . 1 1 1 1 ILE HB H 1 1.86 . . 1 . . . A 1 ILE HB . 18141 1 3 . 1 1 1 1 ILE HG12 H 1 1.21 . . 2 . . . A 1 ILE HG12 . 18141 1 4 . 1 1 1 1 ILE HG13 H 1 1.54 . . 2 . . . A 1 ILE HG13 . 18141 1 5 . 1 1 1 1 ILE HG21 H 1 0.98 . . 1 . . . A 1 ILE HG21 . 18141 1 6 . 1 1 1 1 ILE HG22 H 1 0.98 . . 1 . . . A 1 ILE HG22 . 18141 1 7 . 1 1 1 1 ILE HG23 H 1 0.98 . . 1 . . . A 1 ILE HG23 . 18141 1 8 . 1 1 1 1 ILE HD11 H 1 0.88 . . 1 . . . A 1 ILE HD11 . 18141 1 9 . 1 1 1 1 ILE HD12 H 1 0.88 . . 1 . . . A 1 ILE HD12 . 18141 1 10 . 1 1 1 1 ILE HD13 H 1 0.88 . . 1 . . . A 1 ILE HD13 . 18141 1 11 . 1 1 1 1 ILE H H 1 8.37 . . 1 . . . A 1 ILE H1 . 18141 1 12 . 1 1 1 1 ILE CA C 13 58.3 . . 1 . . . A 1 ILE CA . 18141 1 13 . 1 1 1 1 ILE N N 15 124.6 . . 1 . . . A 1 ILE N . 18141 1 14 . 1 1 2 2 PRO HA H 1 4.37 . . 1 . . . A 2 PRO HA . 18141 1 15 . 1 1 2 2 PRO HB2 H 1 2.26 . . 2 . . . A 2 PRO HB2 . 18141 1 16 . 1 1 2 2 PRO HB3 H 1 1.73 . . 2 . . . A 2 PRO HB3 . 18141 1 17 . 1 1 2 2 PRO HG2 H 1 2.03 . . 2 . . . A 2 PRO HG2 . 18141 1 18 . 1 1 2 2 PRO HG3 H 1 2.08 . . 2 . . . A 2 PRO HG3 . 18141 1 19 . 1 1 2 2 PRO HD2 H 1 3.73 . . 2 . . . A 2 PRO HD2 . 18141 1 20 . 1 1 2 2 PRO HD3 H 1 3.96 . . 2 . . . A 2 PRO HD3 . 18141 1 21 . 1 1 2 2 PRO CA C 13 62.8 . . 1 . . . A 2 PRO CA . 18141 1 22 . 1 1 3 3 TYR H H 1 8.16 . . 1 . . . A 3 TYR H . 18141 1 23 . 1 1 3 3 TYR HA H 1 4.31 . . 1 . . . A 3 TYR HA . 18141 1 24 . 1 1 3 3 TYR HB2 H 1 2.76 . . 2 . . . A 3 TYR HB2 . 18141 1 25 . 1 1 3 3 TYR HB3 H 1 2.97 . . 2 . . . A 3 TYR HB3 . 18141 1 26 . 1 1 3 3 TYR HD1 H 1 7.01 . . 3 . . . A 3 TYR HD1 . 18141 1 27 . 1 1 3 3 TYR HD2 H 1 7.01 . . 3 . . . A 3 TYR HD2 . 18141 1 28 . 1 1 3 3 TYR HE1 H 1 6.74 . . 3 . . . A 3 TYR HE1 . 18141 1 29 . 1 1 3 3 TYR HE2 H 1 6.74 . . 3 . . . A 3 TYR HE2 . 18141 1 30 . 1 1 3 3 TYR N N 15 120.6 . . 1 . . . A 3 TYR N . 18141 1 31 . 1 1 4 4 CYS H H 1 7.70 . . 1 . . . A 4 CYS H . 18141 1 32 . 1 1 4 4 CYS HA H 1 3.33 . . 1 . . . A 4 CYS HA . 18141 1 33 . 1 1 4 4 CYS HB2 H 1 3.25 . . 2 . . . A 4 CYS HB2 . 18141 1 34 . 1 1 4 4 CYS HB3 H 1 3.46 . . 2 . . . A 4 CYS HB3 . 18141 1 35 . 1 1 4 4 CYS CA C 13 53.5 . . 1 . . . A 4 CYS CA . 18141 1 36 . 1 1 4 4 CYS N N 15 119.1 . . 1 . . . A 4 CYS N . 18141 1 37 . 1 1 5 5 GLY H H 1 5.93 . . 1 . . . A 5 GLY H . 18141 1 38 . 1 1 5 5 GLY HA2 H 1 3.51 . . 2 . . . A 5 GLY HA2 . 18141 1 39 . 1 1 5 5 GLY HA3 H 1 4.41 . . 2 . . . A 5 GLY HA3 . 18141 1 40 . 1 1 5 5 GLY CA C 13 43.7 . . 1 . . . A 5 GLY CA . 18141 1 41 . 1 1 5 5 GLY N N 15 107.9 . . 1 . . . A 5 GLY N . 18141 1 42 . 1 1 6 6 GLN H H 1 8.71 . . 1 . . . A 6 GLN H . 18141 1 43 . 1 1 6 6 GLN HA H 1 4.42 . . 1 . . . A 6 GLN HA . 18141 1 44 . 1 1 6 6 GLN HB2 H 1 2.11 . . 2 . . . A 6 GLN HB2 . 18141 1 45 . 1 1 6 6 GLN HB3 H 1 2.28 . . 2 . . . A 6 GLN HB3 . 18141 1 46 . 1 1 6 6 GLN HG2 H 1 2.47 . . 2 . . . A 6 GLN HG2 . 18141 1 47 . 1 1 6 6 GLN HG3 H 1 2.54 . . 2 . . . A 6 GLN HG3 . 18141 1 48 . 1 1 6 6 GLN HE21 H 1 6.95 . . 2 . . . A 6 GLN HE21 . 18141 1 49 . 1 1 6 6 GLN HE22 H 1 7.76 . . 2 . . . A 6 GLN HE22 . 18141 1 50 . 1 1 6 6 GLN CA C 13 56.2 . . 1 . . . A 6 GLN CA . 18141 1 51 . 1 1 6 6 GLN N N 15 114.2 . . 1 . . . A 6 GLN N . 18141 1 52 . 1 1 6 6 GLN NE2 N 15 112.8 . . 1 . . . A 6 GLN NE2 . 18141 1 53 . 1 1 7 7 THR H H 1 7.30 . . 1 . . . A 7 THR H . 18141 1 54 . 1 1 7 7 THR HA H 1 4.78 . . 1 . . . A 7 THR HA . 18141 1 55 . 1 1 7 7 THR HB H 1 4.66 . . 1 . . . A 7 THR HB . 18141 1 56 . 1 1 7 7 THR HG21 H 1 1.23 . . 1 . . . A 7 THR HG21 . 18141 1 57 . 1 1 7 7 THR HG22 H 1 1.23 . . 1 . . . A 7 THR HG22 . 18141 1 58 . 1 1 7 7 THR HG23 H 1 1.23 . . 1 . . . A 7 THR HG23 . 18141 1 59 . 1 1 7 7 THR CA C 13 58.7 . . 1 . . . A 7 THR CA . 18141 1 60 . 1 1 7 7 THR N N 15 106.6 . . 1 . . . A 7 THR N . 18141 1 61 . 1 1 8 8 GLY H H 1 9.26 . . 1 . . . A 8 GLY H . 18141 1 62 . 1 1 8 8 GLY HA2 H 1 3.51 . . 2 . . . A 8 GLY HA2 . 18141 1 63 . 1 1 8 8 GLY HA3 H 1 4.02 . . 2 . . . A 8 GLY HA3 . 18141 1 64 . 1 1 8 8 GLY CA C 13 48.0 . . 1 . . . A 8 GLY CA . 18141 1 65 . 1 1 8 8 GLY N N 15 110.4 . . 1 . . . A 8 GLY N . 18141 1 66 . 1 1 9 9 ALA H H 1 8.49 . . 1 . . . A 9 ALA H . 18141 1 67 . 1 1 9 9 ALA HA H 1 4.09 . . 1 . . . A 9 ALA HA . 18141 1 68 . 1 1 9 9 ALA HB1 H 1 1.53 . . 1 . . . A 9 ALA HB1 . 18141 1 69 . 1 1 9 9 ALA HB2 H 1 1.53 . . 1 . . . A 9 ALA HB2 . 18141 1 70 . 1 1 9 9 ALA HB3 H 1 1.53 . . 1 . . . A 9 ALA HB3 . 18141 1 71 . 1 1 9 9 ALA CA C 13 55.6 . . 1 . . . A 9 ALA CA . 18141 1 72 . 1 1 9 9 ALA N N 15 123.4 . . 1 . . . A 9 ALA N . 18141 1 73 . 1 1 10 10 GLU H H 1 7.79 . . 1 . . . A 10 GLU H . 18141 1 74 . 1 1 10 10 GLU HA H 1 4.23 . . 1 . . . A 10 GLU HA . 18141 1 75 . 1 1 10 10 GLU HB2 H 1 2.16 . . 2 . . . A 10 GLU HB2 . 18141 1 76 . 1 1 10 10 GLU HB3 H 1 2.16 . . 2 . . . A 10 GLU HB3 . 18141 1 77 . 1 1 10 10 GLU HG2 H 1 2.36 . . 2 . . . A 10 GLU HG2 . 18141 1 78 . 1 1 10 10 GLU HG3 H 1 2.50 . . 2 . . . A 10 GLU HG3 . 18141 1 79 . 1 1 10 10 GLU CA C 13 59.3 . . 1 . . . A 10 GLU CA . 18141 1 80 . 1 1 10 10 GLU N N 15 119.5 . . 1 . . . A 10 GLU N . 18141 1 81 . 1 1 11 11 CYS H H 1 8.46 . . 1 . . . A 11 CYS H . 18141 1 82 . 1 1 11 11 CYS HA H 1 4.85 . . 1 . . . A 11 CYS HA . 18141 1 83 . 1 1 11 11 CYS HB2 H 1 3.02 . . 2 . . . A 11 CYS HB2 . 18141 1 84 . 1 1 11 11 CYS HB3 H 1 3.31 . . 2 . . . A 11 CYS HB3 . 18141 1 85 . 1 1 11 11 CYS N N 15 118.3 . . 1 . . . A 11 CYS N . 18141 1 86 . 1 1 12 12 TYR H H 1 8.86 . . 1 . . . A 12 TYR H . 18141 1 87 . 1 1 12 12 TYR HA H 1 4.02 . . 1 . . . A 12 TYR HA . 18141 1 88 . 1 1 12 12 TYR HB2 H 1 3.08 . . 2 . . . A 12 TYR HB2 . 18141 1 89 . 1 1 12 12 TYR HB3 H 1 3.19 . . 2 . . . A 12 TYR HB3 . 18141 1 90 . 1 1 12 12 TYR HD1 H 1 6.94 . . 3 . . . A 12 TYR HD1 . 18141 1 91 . 1 1 12 12 TYR HD2 H 1 6.94 . . 3 . . . A 12 TYR HD2 . 18141 1 92 . 1 1 12 12 TYR HE1 H 1 6.94 . . 3 . . . A 12 TYR HE1 . 18141 1 93 . 1 1 12 12 TYR HE2 H 1 6.94 . . 3 . . . A 12 TYR HE2 . 18141 1 94 . 1 1 12 12 TYR N N 15 121.8 . . 1 . . . A 12 TYR N . 18141 1 95 . 1 1 13 13 SER H H 1 7.91 . . 1 . . . A 13 SER H . 18141 1 96 . 1 1 13 13 SER HA H 1 4.13 . . 1 . . . A 13 SER HA . 18141 1 97 . 1 1 13 13 SER HB2 H 1 3.88 . . 2 . . . A 13 SER HB2 . 18141 1 98 . 1 1 13 13 SER HB3 H 1 3.88 . . 2 . . . A 13 SER HB3 . 18141 1 99 . 1 1 13 13 SER CA C 13 62.6 . . 1 . . . A 13 SER CA . 18141 1 100 . 1 1 13 13 SER N N 15 114.5 . . 1 . . . A 13 SER N . 18141 1 101 . 1 1 14 14 TRP H H 1 8.68 . . 1 . . . A 14 TRP H . 18141 1 102 . 1 1 14 14 TRP HA H 1 4.02 . . 1 . . . A 14 TRP HA . 18141 1 103 . 1 1 14 14 TRP HB2 H 1 3.61 . . 2 . . . A 14 TRP HB2 . 18141 1 104 . 1 1 14 14 TRP HB3 H 1 3.73 . . 2 . . . A 14 TRP HB3 . 18141 1 105 . 1 1 14 14 TRP HD1 H 1 7.31 . . 1 . . . A 14 TRP HD1 . 18141 1 106 . 1 1 14 14 TRP HE1 H 1 10.10 . . 1 . . . A 14 TRP HE1 . 18141 1 107 . 1 1 14 14 TRP HE3 H 1 7.49 . . 1 . . . A 14 TRP HE3 . 18141 1 108 . 1 1 14 14 TRP HZ2 H 1 7.38 . . 1 . . . A 14 TRP HZ2 . 18141 1 109 . 1 1 14 14 TRP HZ3 H 1 6.54 . . 1 . . . A 14 TRP HZ3 . 18141 1 110 . 1 1 14 14 TRP HH2 H 1 7.04 . . 1 . . . A 14 TRP HH2 . 18141 1 111 . 1 1 14 14 TRP N N 15 122.4 . . 1 . . . A 14 TRP N . 18141 1 112 . 1 1 14 14 TRP NE1 N 15 130.6 . . 1 . . . A 14 TRP NE1 . 18141 1 113 . 1 1 15 15 CYS H H 1 8.12 . . 1 . . . A 15 CYS H . 18141 1 114 . 1 1 15 15 CYS HA H 1 3.53 . . 1 . . . A 15 CYS HA . 18141 1 115 . 1 1 15 15 CYS HB2 H 1 3.26 . . 2 . . . A 15 CYS HB2 . 18141 1 116 . 1 1 15 15 CYS HB3 H 1 3.26 . . 2 . . . A 15 CYS HB3 . 18141 1 117 . 1 1 15 15 CYS CA C 13 60.5 . . 1 . . . A 15 CYS CA . 18141 1 118 . 1 1 15 15 CYS N N 15 120.5 . . 1 . . . A 15 CYS N . 18141 1 119 . 1 1 16 16 ILE H H 1 8.25 . . 1 . . . A 16 ILE H . 18141 1 120 . 1 1 16 16 ILE HA H 1 3.93 . . 1 . . . A 16 ILE HA . 18141 1 121 . 1 1 16 16 ILE HB H 1 1.93 . . 1 . . . A 16 ILE HB . 18141 1 122 . 1 1 16 16 ILE HG12 H 1 1.18 . . 2 . . . A 16 ILE HG12 . 18141 1 123 . 1 1 16 16 ILE HG13 H 1 1.18 . . 2 . . . A 16 ILE HG13 . 18141 1 124 . 1 1 16 16 ILE HG21 H 1 0.82 . . 1 . . . A 16 ILE HG21 . 18141 1 125 . 1 1 16 16 ILE HG22 H 1 0.82 . . 1 . . . A 16 ILE HG22 . 18141 1 126 . 1 1 16 16 ILE HG23 H 1 0.82 . . 1 . . . A 16 ILE HG23 . 18141 1 127 . 1 1 16 16 ILE HD11 H 1 0.72 . . 1 . . . A 16 ILE HD11 . 18141 1 128 . 1 1 16 16 ILE HD12 H 1 0.72 . . 1 . . . A 16 ILE HD12 . 18141 1 129 . 1 1 16 16 ILE HD13 H 1 0.72 . . 1 . . . A 16 ILE HD13 . 18141 1 130 . 1 1 16 16 ILE CA C 13 61.7 . . 1 . . . A 16 ILE CA . 18141 1 131 . 1 1 16 16 ILE N N 15 120.3 . . 1 . . . A 16 ILE N . 18141 1 132 . 1 1 17 17 LYS H H 1 7.80 . . 1 . . . A 17 LYS H . 18141 1 133 . 1 1 17 17 LYS HA H 1 4.10 . . 1 . . . A 17 LYS HA . 18141 1 134 . 1 1 17 17 LYS HB2 H 1 1.82 . . 2 . . . A 17 LYS HB2 . 18141 1 135 . 1 1 17 17 LYS HB3 H 1 1.82 . . 2 . . . A 17 LYS HB3 . 18141 1 136 . 1 1 17 17 LYS HG2 H 1 1.46 . . 2 . . . A 17 LYS HG2 . 18141 1 137 . 1 1 17 17 LYS HG3 H 1 1.58 . . 2 . . . A 17 LYS HG3 . 18141 1 138 . 1 1 17 17 LYS HD2 H 1 1.64 . . 2 . . . A 17 LYS HD2 . 18141 1 139 . 1 1 17 17 LYS HD3 H 1 1.64 . . 2 . . . A 17 LYS HD3 . 18141 1 140 . 1 1 17 17 LYS CA C 13 58.1 . . 1 . . . A 17 LYS CA . 18141 1 141 . 1 1 17 17 LYS N N 15 121.7 . . 1 . . . A 17 LYS N . 18141 1 142 . 1 1 18 18 GLN H H 1 7.24 . . 1 . . . A 18 GLN H . 18141 1 143 . 1 1 18 18 GLN HA H 1 4.03 . . 1 . . . A 18 GLN HA . 18141 1 144 . 1 1 18 18 GLN HB2 H 1 1.62 . . 2 . . . A 18 GLN HB2 . 18141 1 145 . 1 1 18 18 GLN HB3 H 1 1.71 . . 2 . . . A 18 GLN HB3 . 18141 1 146 . 1 1 18 18 GLN HG2 H 1 1.28 . . 2 . . . A 18 GLN HG2 . 18141 1 147 . 1 1 18 18 GLN HG3 H 1 2.00 . . 2 . . . A 18 GLN HG3 . 18141 1 148 . 1 1 18 18 GLN HE21 H 1 5.32 . . 2 . . . A 18 GLN HE21 . 18141 1 149 . 1 1 18 18 GLN HE22 H 1 5.91 . . 2 . . . A 18 GLN HE22 . 18141 1 150 . 1 1 18 18 GLN N N 15 117.6 . . 1 . . . A 18 GLN N . 18141 1 151 . 1 1 18 18 GLN NE2 N 15 111.8 . . 1 . . . A 18 GLN NE2 . 18141 1 152 . 1 1 19 19 ASP H H 1 8.05 . . 1 . . . A 19 ASP H . 18141 1 153 . 1 1 19 19 ASP HA H 1 4.32 . . 1 . . . A 19 ASP HA . 18141 1 154 . 1 1 19 19 ASP HB2 H 1 2.64 . . 2 . . . A 19 ASP HB2 . 18141 1 155 . 1 1 19 19 ASP HB3 H 1 2.93 . . 2 . . . A 19 ASP HB3 . 18141 1 156 . 1 1 19 19 ASP N N 15 121.8 . . 1 . . . A 19 ASP N . 18141 1 157 . 1 1 20 20 LEU H H 1 6.43 . . 1 . . . A 20 LEU H . 18141 1 158 . 1 1 20 20 LEU HA H 1 4.30 . . 1 . . . A 20 LEU HA . 18141 1 159 . 1 1 20 20 LEU HB2 H 1 1.56 . . 2 . . . A 20 LEU HB2 . 18141 1 160 . 1 1 20 20 LEU HB3 H 1 1.56 . . 2 . . . A 20 LEU HB3 . 18141 1 161 . 1 1 20 20 LEU HG H 1 1.12 . . 1 . . . A 20 LEU HG . 18141 1 162 . 1 1 20 20 LEU HD11 H 1 0.51 . . 1 . . . A 20 LEU HD11 . 18141 1 163 . 1 1 20 20 LEU HD12 H 1 0.51 . . 1 . . . A 20 LEU HD12 . 18141 1 164 . 1 1 20 20 LEU HD13 H 1 0.51 . . 1 . . . A 20 LEU HD13 . 18141 1 165 . 1 1 20 20 LEU HD21 H 1 0.24 . . 1 . . . A 20 LEU HD21 . 18141 1 166 . 1 1 20 20 LEU HD22 H 1 0.24 . . 1 . . . A 20 LEU HD22 . 18141 1 167 . 1 1 20 20 LEU HD23 H 1 0.24 . . 1 . . . A 20 LEU HD23 . 18141 1 168 . 1 1 20 20 LEU N N 15 119.4 . . 1 . . . A 20 LEU N . 18141 1 169 . 1 1 21 21 SER H H 1 8.26 . . 1 . . . A 21 SER H . 18141 1 170 . 1 1 21 21 SER HA H 1 4.29 . . 1 . . . A 21 SER HA . 18141 1 171 . 1 1 21 21 SER HB2 H 1 4.04 . . 2 . . . A 21 SER HB2 . 18141 1 172 . 1 1 21 21 SER HB3 H 1 4.04 . . 2 . . . A 21 SER HB3 . 18141 1 173 . 1 1 21 21 SER N N 15 115.5 . . 1 . . . A 21 SER N . 18141 1 174 . 1 1 22 22 LYS H H 1 8.69 . . 1 . . . A 22 LYS H . 18141 1 175 . 1 1 22 22 LYS HA H 1 4.02 . . 1 . . . A 22 LYS HA . 18141 1 176 . 1 1 22 22 LYS HB2 H 1 1.92 . . 2 . . . A 22 LYS HB2 . 18141 1 177 . 1 1 22 22 LYS HB3 H 1 2.03 . . 2 . . . A 22 LYS HB3 . 18141 1 178 . 1 1 22 22 LYS HG2 H 1 1.82 . . 2 . . . A 22 LYS HG2 . 18141 1 179 . 1 1 22 22 LYS HG3 H 1 1.82 . . 2 . . . A 22 LYS HG3 . 18141 1 180 . 1 1 22 22 LYS HD2 H 1 1.62 . . 2 . . . A 22 LYS HD2 . 18141 1 181 . 1 1 22 22 LYS HD3 H 1 1.62 . . 2 . . . A 22 LYS HD3 . 18141 1 182 . 1 1 22 22 LYS N N 15 122.7 . . 1 . . . A 22 LYS N . 18141 1 183 . 1 1 23 23 ASP H H 1 8.26 . . 1 . . . A 23 ASP H . 18141 1 184 . 1 1 23 23 ASP HA H 1 4.37 . . 1 . . . A 23 ASP HA . 18141 1 185 . 1 1 23 23 ASP HB2 H 1 2.60 . . 2 . . . A 23 ASP HB2 . 18141 1 186 . 1 1 23 23 ASP HB3 H 1 2.80 . . 2 . . . A 23 ASP HB3 . 18141 1 187 . 1 1 23 23 ASP CA C 13 55.3 . . 1 . . . A 23 ASP CA . 18141 1 188 . 1 1 23 23 ASP N N 15 117.0 . . 1 . . . A 23 ASP N . 18141 1 189 . 1 1 24 24 TRP H H 1 7.91 . . 1 . . . A 24 TRP H . 18141 1 190 . 1 1 24 24 TRP HA H 1 4.24 . . 1 . . . A 24 TRP HA . 18141 1 191 . 1 1 24 24 TRP HB2 H 1 3.34 . . 2 . . . A 24 TRP HB2 . 18141 1 192 . 1 1 24 24 TRP HB3 H 1 3.48 . . 2 . . . A 24 TRP HB3 . 18141 1 193 . 1 1 24 24 TRP HD1 H 1 7.15 . . 1 . . . A 24 TRP HD1 . 18141 1 194 . 1 1 24 24 TRP HE1 H 1 10.21 . . 1 . . . A 24 TRP HE1 . 18141 1 195 . 1 1 24 24 TRP HE3 H 1 7.33 . . 1 . . . A 24 TRP HE3 . 18141 1 196 . 1 1 24 24 TRP HZ2 H 1 7.50 . . 1 . . . A 24 TRP HZ2 . 18141 1 197 . 1 1 24 24 TRP HZ3 H 1 6.84 . . 1 . . . A 24 TRP HZ3 . 18141 1 198 . 1 1 24 24 TRP HH2 H 1 7.04 . . 1 . . . A 24 TRP HH2 . 18141 1 199 . 1 1 24 24 TRP CA C 13 59.3 . . 1 . . . A 24 TRP CA . 18141 1 200 . 1 1 24 24 TRP N N 15 122.4 . . 1 . . . A 24 TRP N . 18141 1 201 . 1 1 24 24 TRP NE1 N 15 129.4 . . 1 . . . A 24 TRP NE1 . 18141 1 202 . 1 1 25 25 CYS H H 1 9.11 . . 1 . . . A 25 CYS H . 18141 1 203 . 1 1 25 25 CYS HA H 1 4.89 . . 1 . . . A 25 CYS HA . 18141 1 204 . 1 1 25 25 CYS HB2 H 1 2.80 . . 2 . . . A 25 CYS HB2 . 18141 1 205 . 1 1 25 25 CYS HB3 H 1 2.96 . . 2 . . . A 25 CYS HB3 . 18141 1 206 . 1 1 25 25 CYS N N 15 117.8 . . 1 . . . A 25 CYS N . 18141 1 207 . 1 1 26 26 CYS H H 1 8.94 . . 1 . . . A 26 CYS H . 18141 1 208 . 1 1 26 26 CYS HA H 1 4.53 . . 1 . . . A 26 CYS HA . 18141 1 209 . 1 1 26 26 CYS HB2 H 1 3.12 . . 2 . . . A 26 CYS HB2 . 18141 1 210 . 1 1 26 26 CYS HB3 H 1 3.24 . . 2 . . . A 26 CYS HB3 . 18141 1 211 . 1 1 26 26 CYS CA C 13 58.9 . . 1 . . . A 26 CYS CA . 18141 1 212 . 1 1 26 26 CYS N N 15 120.7 . . 1 . . . A 26 CYS N . 18141 1 213 . 1 1 27 27 ASP H H 1 7.40 . . 1 . . . A 27 ASP H . 18141 1 214 . 1 1 27 27 ASP HA H 1 4.33 . . 1 . . . A 27 ASP HA . 18141 1 215 . 1 1 27 27 ASP HB2 H 1 2.51 . . 2 . . . A 27 ASP HB2 . 18141 1 216 . 1 1 27 27 ASP HB3 H 1 2.59 . . 2 . . . A 27 ASP HB3 . 18141 1 217 . 1 1 27 27 ASP CA C 13 57.1 . . 1 . . . A 27 ASP CA . 18141 1 218 . 1 1 27 27 ASP N N 15 120.7 . . 1 . . . A 27 ASP N . 18141 1 219 . 1 1 28 28 PHE H H 1 8.59 . . 1 . . . A 28 PHE H . 18141 1 220 . 1 1 28 28 PHE HA H 1 4.07 . . 1 . . . A 28 PHE HA . 18141 1 221 . 1 1 28 28 PHE HB2 H 1 2.55 . . 2 . . . A 28 PHE HB2 . 18141 1 222 . 1 1 28 28 PHE HB3 H 1 3.16 . . 2 . . . A 28 PHE HB3 . 18141 1 223 . 1 1 28 28 PHE HD1 H 1 7.28 . . 3 . . . A 28 PHE HD1 . 18141 1 224 . 1 1 28 28 PHE HD2 H 1 7.28 . . 3 . . . A 28 PHE HD2 . 18141 1 225 . 1 1 28 28 PHE HE1 H 1 7.43 . . 3 . . . A 28 PHE HE1 . 18141 1 226 . 1 1 28 28 PHE HE2 H 1 7.43 . . 3 . . . A 28 PHE HE2 . 18141 1 227 . 1 1 28 28 PHE HZ H 1 7.13 . . 1 . . . A 28 PHE HZ . 18141 1 228 . 1 1 28 28 PHE CA C 13 60.2 . . 1 . . . A 28 PHE CA . 18141 1 229 . 1 1 28 28 PHE N N 15 123.1 . . 1 . . . A 28 PHE N . 18141 1 230 . 1 1 29 29 VAL H H 1 7.76 . . 1 . . . A 29 VAL H . 18141 1 231 . 1 1 29 29 VAL HA H 1 3.12 . . 1 . . . A 29 VAL HA . 18141 1 232 . 1 1 29 29 VAL HB H 1 2.06 . . 1 . . . A 29 VAL HB . 18141 1 233 . 1 1 29 29 VAL HG11 H 1 1.34 . . 1 . . . A 29 VAL HG11 . 18141 1 234 . 1 1 29 29 VAL HG12 H 1 1.34 . . 1 . . . A 29 VAL HG12 . 18141 1 235 . 1 1 29 29 VAL HG13 H 1 1.34 . . 1 . . . A 29 VAL HG13 . 18141 1 236 . 1 1 29 29 VAL HG21 H 1 0.75 . . 1 . . . A 29 VAL HG21 . 18141 1 237 . 1 1 29 29 VAL HG22 H 1 0.75 . . 1 . . . A 29 VAL HG22 . 18141 1 238 . 1 1 29 29 VAL HG23 H 1 0.75 . . 1 . . . A 29 VAL HG23 . 18141 1 239 . 1 1 29 29 VAL CA C 13 66.1 . . 1 . . . A 29 VAL CA . 18141 1 240 . 1 1 29 29 VAL N N 15 116.2 . . 1 . . . A 29 VAL N . 18141 1 241 . 1 1 30 30 LYS H H 1 7.28 . . 1 . . . A 30 LYS H . 18141 1 242 . 1 1 30 30 LYS HA H 1 4.26 . . 1 . . . A 30 LYS HA . 18141 1 243 . 1 1 30 30 LYS HB2 H 1 1.91 . . 2 . . . A 30 LYS HB2 . 18141 1 244 . 1 1 30 30 LYS HB3 H 1 1.91 . . 2 . . . A 30 LYS HB3 . 18141 1 245 . 1 1 30 30 LYS HG2 H 1 1.44 . . 2 . . . A 30 LYS HG2 . 18141 1 246 . 1 1 30 30 LYS HG3 H 1 1.44 . . 2 . . . A 30 LYS HG3 . 18141 1 247 . 1 1 30 30 LYS HD2 H 1 1.67 . . 2 . . . A 30 LYS HD2 . 18141 1 248 . 1 1 30 30 LYS HD3 H 1 1.70 . . 2 . . . A 30 LYS HD3 . 18141 1 249 . 1 1 30 30 LYS HE2 H 1 2.85 . . 2 . . . A 30 LYS HE2 . 18141 1 250 . 1 1 30 30 LYS HE3 H 1 2.93 . . 2 . . . A 30 LYS HE3 . 18141 1 251 . 1 1 30 30 LYS N N 15 117.3 . . 1 . . . A 30 LYS N . 18141 1 252 . 1 1 31 31 ASP H H 1 8.51 . . 1 . . . A 31 ASP H . 18141 1 253 . 1 1 31 31 ASP HA H 1 4.41 . . 1 . . . A 31 ASP HA . 18141 1 254 . 1 1 31 31 ASP HB2 H 1 2.62 . . 2 . . . A 31 ASP HB2 . 18141 1 255 . 1 1 31 31 ASP HB3 H 1 2.80 . . 2 . . . A 31 ASP HB3 . 18141 1 256 . 1 1 31 31 ASP CA C 13 56.8 . . 1 . . . A 31 ASP CA . 18141 1 257 . 1 1 31 31 ASP N N 15 122.6 . . 1 . . . A 31 ASP N . 18141 1 258 . 1 1 32 32 ILE H H 1 7.32 . . 1 . . . A 32 ILE H . 18141 1 259 . 1 1 32 32 ILE HA H 1 4.31 . . 1 . . . A 32 ILE HA . 18141 1 260 . 1 1 32 32 ILE HB H 1 1.98 . . 1 . . . A 32 ILE HB . 18141 1 261 . 1 1 32 32 ILE HG12 H 1 0.99 . . 2 . . . A 32 ILE HG12 . 18141 1 262 . 1 1 32 32 ILE HG13 H 1 1.13 . . 2 . . . A 32 ILE HG13 . 18141 1 263 . 1 1 32 32 ILE HG21 H 1 0.59 . . 1 . . . A 32 ILE HG21 . 18141 1 264 . 1 1 32 32 ILE HG22 H 1 0.59 . . 1 . . . A 32 ILE HG22 . 18141 1 265 . 1 1 32 32 ILE HG23 H 1 0.59 . . 1 . . . A 32 ILE HG23 . 18141 1 266 . 1 1 32 32 ILE HD11 H 1 0.46 . . 1 . . . A 32 ILE HD11 . 18141 1 267 . 1 1 32 32 ILE HD12 H 1 0.46 . . 1 . . . A 32 ILE HD12 . 18141 1 268 . 1 1 32 32 ILE HD13 H 1 0.46 . . 1 . . . A 32 ILE HD13 . 18141 1 269 . 1 1 32 32 ILE CA C 13 62.8 . . 1 . . . A 32 ILE CA . 18141 1 270 . 1 1 32 32 ILE N N 15 112.5 . . 1 . . . A 32 ILE N . 18141 1 271 . 1 1 33 33 ARG H H 1 7.88 . . 1 . . . A 33 ARG H . 18141 1 272 . 1 1 33 33 ARG HA H 1 3.87 . . 1 . . . A 33 ARG HA . 18141 1 273 . 1 1 33 33 ARG HB2 H 1 1.95 . . 2 . . . A 33 ARG HB2 . 18141 1 274 . 1 1 33 33 ARG HB3 H 1 2.15 . . 2 . . . A 33 ARG HB3 . 18141 1 275 . 1 1 33 33 ARG HG2 H 1 1.52 . . 2 . . . A 33 ARG HG2 . 18141 1 276 . 1 1 33 33 ARG HG3 H 1 1.52 . . 2 . . . A 33 ARG HG3 . 18141 1 277 . 1 1 33 33 ARG HD2 H 1 3.19 . . 2 . . . A 33 ARG HD2 . 18141 1 278 . 1 1 33 33 ARG HD3 H 1 3.19 . . 2 . . . A 33 ARG HD3 . 18141 1 279 . 1 1 33 33 ARG HE H 1 7.15 . . 1 . . . A 33 ARG HE . 18141 1 280 . 1 1 33 33 ARG CA C 13 56.6 . . 1 . . . A 33 ARG CA . 18141 1 281 . 1 1 33 33 ARG N N 15 114.2 . . 1 . . . A 33 ARG N . 18141 1 282 . 1 1 34 34 MET H H 1 7.57 . . 1 . . . A 34 MET H . 18141 1 283 . 1 1 34 34 MET HA H 1 4.64 . . 1 . . . A 34 MET HA . 18141 1 284 . 1 1 34 34 MET HB2 H 1 1.61 . . 2 . . . A 34 MET HB2 . 18141 1 285 . 1 1 34 34 MET HB3 H 1 1.61 . . 2 . . . A 34 MET HB3 . 18141 1 286 . 1 1 34 34 MET HG2 H 1 2.28 . . 2 . . . A 34 MET HG2 . 18141 1 287 . 1 1 34 34 MET HG3 H 1 2.38 . . 2 . . . A 34 MET HG3 . 18141 1 288 . 1 1 34 34 MET HE1 H 1 1.78 . . 1 . . . A 34 MET HE1 . 18141 1 289 . 1 1 34 34 MET HE2 H 1 1.78 . . 1 . . . A 34 MET HE2 . 18141 1 290 . 1 1 34 34 MET HE3 H 1 1.78 . . 1 . . . A 34 MET HE3 . 18141 1 291 . 1 1 34 34 MET CA C 13 54.3 . . 1 . . . A 34 MET CA . 18141 1 292 . 1 1 34 34 MET N N 15 117.1 . . 1 . . . A 34 MET N . 18141 1 293 . 1 1 35 35 ASN H H 1 8.39 . . 1 . . . A 35 ASN H . 18141 1 294 . 1 1 35 35 ASN HA H 1 5.17 . . 1 . . . A 35 ASN HA . 18141 1 295 . 1 1 35 35 ASN HB2 H 1 2.69 . . 2 . . . A 35 ASN HB2 . 18141 1 296 . 1 1 35 35 ASN HB3 H 1 2.69 . . 2 . . . A 35 ASN HB3 . 18141 1 297 . 1 1 35 35 ASN HD21 H 1 6.98 . . 2 . . . A 35 ASN HD21 . 18141 1 298 . 1 1 35 35 ASN HD22 H 1 7.58 . . 2 . . . A 35 ASN HD22 . 18141 1 299 . 1 1 35 35 ASN CA C 13 50.4 . . 1 . . . A 35 ASN CA . 18141 1 300 . 1 1 35 35 ASN N N 15 118.0 . . 1 . . . A 35 ASN N . 18141 1 301 . 1 1 35 35 ASN ND2 N 15 113.5 . . 1 . . . A 35 ASN ND2 . 18141 1 302 . 1 1 36 36 PRO HB2 H 1 2.07 . . 2 . . . A 36 PRO HB2 . 18141 1 303 . 1 1 36 36 PRO HB3 H 1 2.07 . . 2 . . . A 36 PRO HB3 . 18141 1 304 . 1 1 36 36 PRO HG2 H 1 2.00 . . 2 . . . A 36 PRO HG2 . 18141 1 305 . 1 1 36 36 PRO HG3 H 1 2.00 . . 2 . . . A 36 PRO HG3 . 18141 1 306 . 1 1 36 36 PRO HD2 H 1 3.89 . . 2 . . . A 36 PRO HD2 . 18141 1 307 . 1 1 36 36 PRO HD3 H 1 3.89 . . 2 . . . A 36 PRO HD3 . 18141 1 308 . 1 1 37 37 PRO HA H 1 4.32 . . 1 . . . A 37 PRO HA . 18141 1 309 . 1 1 37 37 PRO HB2 H 1 2.20 . . 2 . . . A 37 PRO HB2 . 18141 1 310 . 1 1 37 37 PRO HB3 H 1 2.20 . . 2 . . . A 37 PRO HB3 . 18141 1 311 . 1 1 37 37 PRO HG2 H 1 1.78 . . 2 . . . A 37 PRO HG2 . 18141 1 312 . 1 1 37 37 PRO HG3 H 1 1.78 . . 2 . . . A 37 PRO HG3 . 18141 1 313 . 1 1 37 37 PRO HD2 H 1 3.02 . . 2 . . . A 37 PRO HD2 . 18141 1 314 . 1 1 37 37 PRO HD3 H 1 3.34 . . 2 . . . A 37 PRO HD3 . 18141 1 315 . 1 1 37 37 PRO CA C 13 61.2 . . 1 . . . A 37 PRO CA . 18141 1 316 . 1 1 38 38 ALA H H 1 8.77 . . 1 . . . A 38 ALA H . 18141 1 317 . 1 1 38 38 ALA HA H 1 3.99 . . 1 . . . A 38 ALA HA . 18141 1 318 . 1 1 38 38 ALA HB1 H 1 1.40 . . 1 . . . A 38 ALA HB1 . 18141 1 319 . 1 1 38 38 ALA HB2 H 1 1.40 . . 1 . . . A 38 ALA HB2 . 18141 1 320 . 1 1 38 38 ALA HB3 H 1 1.40 . . 1 . . . A 38 ALA HB3 . 18141 1 321 . 1 1 38 38 ALA CA C 13 54.4 . . 1 . . . A 38 ALA CA . 18141 1 322 . 1 1 38 38 ALA N N 15 114.4 . . 1 . . . A 38 ALA N . 18141 1 323 . 1 1 39 39 ASP H H 1 8.71 . . 1 . . . A 39 ASP H . 18141 1 324 . 1 1 39 39 ASP HA H 1 4.31 . . 1 . . . A 39 ASP HA . 18141 1 325 . 1 1 39 39 ASP HB2 H 1 2.65 . . 2 . . . A 39 ASP HB2 . 18141 1 326 . 1 1 39 39 ASP HB3 H 1 2.65 . . 2 . . . A 39 ASP HB3 . 18141 1 327 . 1 1 39 39 ASP N N 15 112.4 . . 1 . . . A 39 ASP N . 18141 1 328 . 1 1 40 40 LYS H H 1 6.99 . . 1 . . . A 40 LYS H . 18141 1 329 . 1 1 40 40 LYS HA H 1 4.37 . . 1 . . . A 40 LYS HA . 18141 1 330 . 1 1 40 40 LYS HB2 H 1 1.69 . . 2 . . . A 40 LYS HB2 . 18141 1 331 . 1 1 40 40 LYS HB3 H 1 1.69 . . 2 . . . A 40 LYS HB3 . 18141 1 332 . 1 1 40 40 LYS HG2 H 1 1.15 . . 2 . . . A 40 LYS HG2 . 18141 1 333 . 1 1 40 40 LYS HG3 H 1 1.27 . . 2 . . . A 40 LYS HG3 . 18141 1 334 . 1 1 40 40 LYS HD2 H 1 1.49 . . 2 . . . A 40 LYS HD2 . 18141 1 335 . 1 1 40 40 LYS HD3 H 1 1.58 . . 2 . . . A 40 LYS HD3 . 18141 1 336 . 1 1 40 40 LYS HE2 H 1 2.96 . . 2 . . . A 40 LYS HE2 . 18141 1 337 . 1 1 40 40 LYS HE3 H 1 3.03 . . 2 . . . A 40 LYS HE3 . 18141 1 338 . 1 1 40 40 LYS CA C 13 57.0 . . 1 . . . A 40 LYS CA . 18141 1 339 . 1 1 40 40 LYS N N 15 117.0 . . 1 . . . A 40 LYS N . 18141 1 340 . 1 1 41 41 CYS H H 1 7.52 . . 1 . . . A 41 CYS H . 18141 1 341 . 1 1 41 41 CYS HA H 1 5.18 . . 1 . . . A 41 CYS HA . 18141 1 342 . 1 1 41 41 CYS HB2 H 1 2.37 . . 2 . . . A 41 CYS HB2 . 18141 1 343 . 1 1 41 41 CYS HB3 H 1 3.14 . . 2 . . . A 41 CYS HB3 . 18141 1 344 . 1 1 41 41 CYS CA C 13 50.9 . . 1 . . . A 41 CYS CA . 18141 1 345 . 1 1 41 41 CYS N N 15 121.6 . . 1 . . . A 41 CYS N . 18141 1 346 . 1 1 42 42 PRO HA H 1 4.27 . . 1 . . . A 42 PRO HA . 18141 1 347 . 1 1 42 42 PRO HB2 H 1 2.23 . . 2 . . . A 42 PRO HB2 . 18141 1 348 . 1 1 42 42 PRO HB3 H 1 2.23 . . 2 . . . A 42 PRO HB3 . 18141 1 349 . 1 1 42 42 PRO HG2 H 1 1.93 . . 2 . . . A 42 PRO HG2 . 18141 1 350 . 1 1 42 42 PRO HG3 H 1 1.93 . . 2 . . . A 42 PRO HG3 . 18141 1 351 . 1 1 42 42 PRO HD2 H 1 3.49 . . 2 . . . A 42 PRO HD2 . 18141 1 352 . 1 1 42 42 PRO HD3 H 1 3.63 . . 2 . . . A 42 PRO HD3 . 18141 1 353 . 1 1 42 42 PRO CA C 13 64.8 . . 1 . . . A 42 PRO CA . 18141 1 stop_ save_