data_31288 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31288 _Entry.Title ; Glargine insulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-12-15 _Entry.Accession_date 2025-12-15 _Entry.Last_release_date 2026-01-23 _Entry.Original_release_date 2026-01-23 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Weiss M. A. . . 31288 2 Y. Yang Y. . . . 31288 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID HORMONE . 31288 'diabetes mellitus' . 31288 'nonstandard protein engineering' . 31288 'protein dynamics' . 31288 'protein stability' . 31288 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31288 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 186 31288 '15N chemical shifts' 53 31288 '1H chemical shifts' 360 31288 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-10-29 . original BMRB . 31288 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9ZO6 'BMRB Entry Tracking System' 31288 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31288 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 42478539 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Damping amyloid-associated conformational fluctuations in a protein by an engineered diselenide bridge ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science : a publication of the Protein Society' _Citation.Journal_volume 35 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e70697 _Citation.Page_last e70697 _Citation.Year 2026 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yanwu Yang Y. . . 0000-0002-4832-2987 31288 1 2 Balamurugan Dhayalan B. . . 0000-0001-6002-1207 31288 1 3 Andreas Ehnbom A. . . 0000-0002-7044-1712 31288 1 4 Orit Weil-Ktorza O. . . . 31288 1 5 Norman Metanis N. . . 0000-0002-6373-9318 31288 1 6 Michael Weiss M. A. . 0000-0003-1325-1610 31288 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31288 _Assembly.ID 1 _Assembly.Name Insulin _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31288 1 2 unit_2 2 $entity_2 B B yes . . . . . . 31288 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_asym_ID_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_asym_ID_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 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . . . 31288 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 2 CYS 7 7 SG . . . . . . . . . . . . 31288 1 3 disulfide single . 1 . 1 CYS 20 20 SG . 2 . 2 CYS 19 19 SG . . . . . . . . . . . . 31288 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31288 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GIVEQCCTSICSLYQLENYC G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2326.647 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 31288 1 2 . ILE . 31288 1 3 . VAL . 31288 1 4 . GLU . 31288 1 5 . GLN . 31288 1 6 . CYS . 31288 1 7 . CYS . 31288 1 8 . THR . 31288 1 9 . SER . 31288 1 10 . ILE . 31288 1 11 . CYS . 31288 1 12 . SER . 31288 1 13 . LEU . 31288 1 14 . TYR . 31288 1 15 . GLN . 31288 1 16 . LEU . 31288 1 17 . GLU . 31288 1 18 . ASN . 31288 1 19 . TYR . 31288 1 20 . CYS . 31288 1 21 . GLY . 31288 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 31288 1 . ILE 2 2 31288 1 . VAL 3 3 31288 1 . GLU 4 4 31288 1 . GLN 5 5 31288 1 . CYS 6 6 31288 1 . CYS 7 7 31288 1 . THR 8 8 31288 1 . SER 9 9 31288 1 . ILE 10 10 31288 1 . CYS 11 11 31288 1 . SER 12 12 31288 1 . LEU 13 13 31288 1 . TYR 14 14 31288 1 . GLN 15 15 31288 1 . LEU 16 16 31288 1 . GLU 17 17 31288 1 . ASN 18 18 31288 1 . TYR 19 19 31288 1 . CYS 20 20 31288 1 . GLY 21 21 31288 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 31288 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FVNQHLCGSHLVEALYLVCG ERGFFYTPKTRR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3748.340 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 22 PHE . 31288 2 2 23 VAL . 31288 2 3 24 ASN . 31288 2 4 25 GLN . 31288 2 5 26 HIS . 31288 2 6 27 LEU . 31288 2 7 28 CYS . 31288 2 8 29 GLY . 31288 2 9 30 SER . 31288 2 10 31 HIS . 31288 2 11 32 LEU . 31288 2 12 33 VAL . 31288 2 13 34 GLU . 31288 2 14 35 ALA . 31288 2 15 36 LEU . 31288 2 16 37 TYR . 31288 2 17 38 LEU . 31288 2 18 39 VAL . 31288 2 19 40 CYS . 31288 2 20 41 GLY . 31288 2 21 42 GLU . 31288 2 22 43 ARG . 31288 2 23 44 GLY . 31288 2 24 45 PHE . 31288 2 25 46 PHE . 31288 2 26 47 TYR . 31288 2 27 48 THR . 31288 2 28 49 PRO . 31288 2 29 50 LYS . 31288 2 30 51 THR . 31288 2 31 52 ARG . 31288 2 32 53 ARG . 31288 2 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 . PHE 1 1 31288 2 . VAL 2 2 31288 2 . ASN 3 3 31288 2 . GLN 4 4 31288 2 . HIS 5 5 31288 2 . LEU 6 6 31288 2 . CYS 7 7 31288 2 . GLY 8 8 31288 2 . SER 9 9 31288 2 . HIS 10 10 31288 2 . LEU 11 11 31288 2 . VAL 12 12 31288 2 . GLU 13 13 31288 2 . ALA 14 14 31288 2 . LEU 15 15 31288 2 . TYR 16 16 31288 2 . LEU 17 17 31288 2 . VAL 18 18 31288 2 . CYS 19 19 31288 2 . GLY 20 20 31288 2 . GLU 21 21 31288 2 . ARG 22 22 31288 2 . GLY 23 23 31288 2 . PHE 24 24 31288 2 . PHE 25 25 31288 2 . TYR 26 26 31288 2 . THR 27 27 31288 2 . PRO 28 28 31288 2 . LYS 29 29 31288 2 . THR 30 30 31288 2 . ARG 31 31 31288 2 . ARG 32 32 31288 2 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 31288 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31288 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 31288 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 31288 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31288 1 2 2 $entity_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31288 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31288 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM unlabled glargine insulin, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'glargine insulin' 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM 0.01 . . . 31288 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 31288 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.3 mM unlabled glargine insulin, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'glargine insulin' 'natural abundance' . . 1 $entity_1 . . 0.3 . . mM 0.01 . . . 31288 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 31288 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.1 . 'Not defined' 31288 1 pH 2.1 0.01 pH 31288 1 pressure 1 . atm 31288 1 temperature 298 0.1 K 31288 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 31288 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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' 0.1 . 'Not defined' 31288 2 pH 2.1 0.01 pH 31288 2 pressure 1 . atm 31288 2 temperature 298 0.1 K 31288 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31288 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31288 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31288 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31288 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 31288 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31288 2 'data analysis' . 31288 2 'peak picking' . 31288 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31288 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 31288 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31288 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 31288 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 31288 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 700 . . . 31288 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 31288 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 4 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 5 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31288 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 31288 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'carbonyl carbon' . . . . ppm 0 internal direct 1.0 . . . . . 31288 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 31288 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 31288 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 31288 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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' . . . 31288 1 2 '2D 1H-1H NOESY' . . . 31288 1 3 '2D 1H-1H TOCSY' . . . 31288 1 4 '2D 1H-13C HSQC aliphatic' . . . 31288 1 5 '2D 1H-13C HSQC aromatic' . . . 31288 1 6 '2D 1H-1H NOESY' . . . 31288 1 7 '2D 1H-1H TOCSY' . . . 31288 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 GLY HA2 H 1 4.027 0.001 . 2 . . . . A 1 GLY HA2 . 31288 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.027 0.001 . 2 . . . . A 1 GLY HA3 . 31288 1 3 . 1 . 1 1 1 GLY CA C 13 43.147 0.000 . 1 . . . . A 1 GLY CA . 31288 1 4 . 1 . 1 2 2 ILE H H 1 8.566 0.002 . 1 . . . . A 2 ILE H . 31288 1 5 . 1 . 1 2 2 ILE HA H 1 3.985 0.003 . 1 . . . . A 2 ILE HA . 31288 1 6 . 1 . 1 2 2 ILE HB H 1 1.324 0.030 . 1 . . . . A 2 ILE HB . 31288 1 7 . 1 . 1 2 2 ILE HG12 H 1 0.963 0.006 . . . . . . A 2 ILE HG12 . 31288 1 8 . 1 . 1 2 2 ILE HG13 H 1 1.198 0.004 . . . . . . A 2 ILE HG13 . 31288 1 9 . 1 . 1 2 2 ILE HG21 H 1 0.796 0.005 . 1 . . . . A 2 ILE HG21 . 31288 1 10 . 1 . 1 2 2 ILE HG22 H 1 0.796 0.005 . 1 . . . . A 2 ILE HG22 . 31288 1 11 . 1 . 1 2 2 ILE HG23 H 1 0.796 0.005 . 1 . . . . A 2 ILE HG23 . 31288 1 12 . 1 . 1 2 2 ILE HD11 H 1 0.619 0.003 . 1 . . . . A 2 ILE HD11 . 31288 1 13 . 1 . 1 2 2 ILE HD12 H 1 0.619 0.003 . 1 . . . . A 2 ILE HD12 . 31288 1 14 . 1 . 1 2 2 ILE HD13 H 1 0.619 0.003 . 1 . . . . A 2 ILE HD13 . 31288 1 15 . 1 . 1 2 2 ILE CA C 13 62.021 0.000 . 1 . . . . A 2 ILE CA . 31288 1 16 . 1 . 1 2 2 ILE CG1 C 13 27.900 0.004 . 1 . . . . A 2 ILE CG1 . 31288 1 17 . 1 . 1 2 2 ILE CG2 C 13 16.756 0.000 . 1 . . . . A 2 ILE CG2 . 31288 1 18 . 1 . 1 2 2 ILE CD1 C 13 14.067 0.000 . 1 . . . . A 2 ILE CD1 . 31288 1 19 . 1 . 1 2 2 ILE N N 15 121.271 0.000 . 1 . . . . A 2 ILE N . 31288 1 20 . 1 . 1 3 3 VAL H H 1 8.167 0.001 . 1 . . . . A 3 VAL H . 31288 1 21 . 1 . 1 3 3 VAL HA H 1 3.682 0.003 . 1 . . . . A 3 VAL HA . 31288 1 22 . 1 . 1 3 3 VAL HB H 1 1.950 0.004 . 1 . . . . A 3 VAL HB . 31288 1 23 . 1 . 1 3 3 VAL HG11 H 1 0.915 0.004 . . . . . . A 3 VAL HG11 . 31288 1 24 . 1 . 1 3 3 VAL HG12 H 1 0.915 0.004 . . . . . . A 3 VAL HG12 . 31288 1 25 . 1 . 1 3 3 VAL HG13 H 1 0.915 0.004 . . . . . . A 3 VAL HG13 . 31288 1 26 . 1 . 1 3 3 VAL HG21 H 1 0.960 0.003 . . . . . . A 3 VAL HG21 . 31288 1 27 . 1 . 1 3 3 VAL HG22 H 1 0.960 0.003 . . . . . . A 3 VAL HG22 . 31288 1 28 . 1 . 1 3 3 VAL HG23 H 1 0.960 0.003 . . . . . . A 3 VAL HG23 . 31288 1 29 . 1 . 1 3 3 VAL CA C 13 64.923 0.000 . 1 . . . . A 3 VAL CA . 31288 1 30 . 1 . 1 3 3 VAL CB C 13 31.558 0.000 . 1 . . . . A 3 VAL CB . 31288 1 31 . 1 . 1 3 3 VAL CG1 C 13 20.990 0.000 . . . . . . A 3 VAL CG1 . 31288 1 32 . 1 . 1 3 3 VAL CG2 C 13 22.155 0.000 . . . . . . A 3 VAL CG2 . 31288 1 33 . 1 . 1 3 3 VAL N N 15 123.211 0.000 . 1 . . . . A 3 VAL N . 31288 1 34 . 1 . 1 4 4 GLU H H 1 8.183 0.002 . 1 . . . . A 4 GLU H . 31288 1 35 . 1 . 1 4 4 GLU HA H 1 4.267 0.003 . 1 . . . . A 4 GLU HA . 31288 1 36 . 1 . 1 4 4 GLU HB2 H 1 2.126 0.002 . . . . . . A 4 GLU HB2 . 31288 1 37 . 1 . 1 4 4 GLU HG2 H 1 2.519 0.007 . . . . . . A 4 GLU HG2 . 31288 1 38 . 1 . 1 4 4 GLU CA C 13 57.636 0.000 . 1 . . . . A 4 GLU CA . 31288 1 39 . 1 . 1 4 4 GLU CB C 13 29.054 0.000 . 1 . . . . A 4 GLU CB . 31288 1 40 . 1 . 1 4 4 GLU CG C 13 33.550 0.002 . 1 . . . . A 4 GLU CG . 31288 1 41 . 1 . 1 4 4 GLU N N 15 121.517 0.000 . 1 . . . . A 4 GLU N . 31288 1 42 . 1 . 1 5 5 GLN H H 1 8.325 0.003 . 1 . . . . A 5 GLN H . 31288 1 43 . 1 . 1 5 5 GLN HA H 1 4.094 0.002 . 1 . . . . A 5 GLN HA . 31288 1 44 . 1 . 1 5 5 GLN HB2 H 1 2.148 0.007 . . . . . . A 5 GLN HB2 . 31288 1 45 . 1 . 1 5 5 GLN HB3 H 1 2.086 0.003 . . . . . . A 5 GLN HB3 . 31288 1 46 . 1 . 1 5 5 GLN HG2 H 1 2.501 0.003 . . . . . . A 5 GLN HG2 . 31288 1 47 . 1 . 1 5 5 GLN HG3 H 1 2.419 0.004 . . . . . . A 5 GLN HG3 . 31288 1 48 . 1 . 1 5 5 GLN HE21 H 1 7.532 0.033 . . . . . . A 5 GLN HE21 . 31288 1 49 . 1 . 1 5 5 GLN HE22 H 1 6.925 0.004 . . . . . . A 5 GLN HE22 . 31288 1 50 . 1 . 1 5 5 GLN CA C 13 58.777 0.000 . 1 . . . . A 5 GLN CA . 31288 1 51 . 1 . 1 5 5 GLN CB C 13 29.116 0.007 . 1 . . . . A 5 GLN CB . 31288 1 52 . 1 . 1 5 5 GLN CG C 13 33.800 0.001 . 1 . . . . A 5 GLN CG . 31288 1 53 . 1 . 1 5 5 GLN NE2 N 15 111.522 0.004 . 1 . . . . A 5 GLN NE2 . 31288 1 54 . 1 . 1 6 6 CYS H H 1 8.371 0.002 . 1 . . . . A 6 CYS H . 31288 1 55 . 1 . 1 6 6 CYS HA H 1 4.966 0.004 . 1 . . . . A 6 CYS HA . 31288 1 56 . 1 . 1 6 6 CYS HB2 H 1 2.875 0.003 . . . . . . A 6 CYS HB2 . 31288 1 57 . 1 . 1 6 6 CYS HB3 H 1 3.387 0.005 . . . . . . A 6 CYS HB3 . 31288 1 58 . 1 . 1 6 6 CYS CA C 13 54.121 0.000 . 1 . . . . A 6 CYS CA . 31288 1 59 . 1 . 1 6 6 CYS N N 15 110.954 0.000 . 1 . . . . A 6 CYS N . 31288 1 60 . 1 . 1 7 7 CYS H H 1 8.283 0.004 . 1 . . . . A 7 CYS H . 31288 1 61 . 1 . 1 7 7 CYS HA H 1 4.878 0.002 . 1 . . . . A 7 CYS HA . 31288 1 62 . 1 . 1 7 7 CYS HB2 H 1 3.821 0.004 . . . . . . A 7 CYS HB2 . 31288 1 63 . 1 . 1 7 7 CYS HB3 H 1 3.335 0.003 . . . . . . A 7 CYS HB3 . 31288 1 64 . 1 . 1 7 7 CYS CA C 13 57.118 0.000 . 1 . . . . A 7 CYS CA . 31288 1 65 . 1 . 1 7 7 CYS CB C 13 38.691 0.017 . 1 . . . . A 7 CYS CB . 31288 1 66 . 1 . 1 7 7 CYS N N 15 118.437 0.000 . 1 . . . . A 7 CYS N . 31288 1 67 . 1 . 1 8 8 THR H H 1 8.302 0.004 . 1 . . . . A 8 THR H . 31288 1 68 . 1 . 1 8 8 THR HA H 1 4.049 0.002 . 1 . . . . A 8 THR HA . 31288 1 69 . 1 . 1 8 8 THR HB H 1 4.410 0.002 . 1 . . . . A 8 THR HB . 31288 1 70 . 1 . 1 8 8 THR HG21 H 1 1.278 0.004 . 1 . . . . A 8 THR HG21 . 31288 1 71 . 1 . 1 8 8 THR HG22 H 1 1.278 0.004 . 1 . . . . A 8 THR HG22 . 31288 1 72 . 1 . 1 8 8 THR HG23 H 1 1.278 0.004 . 1 . . . . A 8 THR HG23 . 31288 1 73 . 1 . 1 8 8 THR CA C 13 65.190 0.000 . 1 . . . . A 8 THR CA . 31288 1 74 . 1 . 1 8 8 THR CB C 13 68.444 0.000 . 1 . . . . A 8 THR CB . 31288 1 75 . 1 . 1 8 8 THR CG2 C 13 22.154 0.000 . 1 . . . . A 8 THR CG2 . 31288 1 76 . 1 . 1 9 9 SER H H 1 7.472 0.002 . 1 . . . . A 9 SER H . 31288 1 77 . 1 . 1 9 9 SER HA H 1 4.822 0.002 . 1 . . . . A 9 SER HA . 31288 1 78 . 1 . 1 9 9 SER HB2 H 1 3.914 0.003 . . . . . . A 9 SER HB2 . 31288 1 79 . 1 . 1 9 9 SER HB3 H 1 4.065 0.003 . . . . . . A 9 SER HB3 . 31288 1 80 . 1 . 1 9 9 SER CA C 13 55.954 0.000 . 1 . . . . A 9 SER CA . 31288 1 81 . 1 . 1 9 9 SER CB C 13 64.019 0.017 . 1 . . . . A 9 SER CB . 31288 1 82 . 1 . 1 10 10 ILE H H 1 7.887 0.005 . 1 . . . . A 10 ILE H . 31288 1 83 . 1 . 1 10 10 ILE HA H 1 4.355 0.002 . 1 . . . . A 10 ILE HA . 31288 1 84 . 1 . 1 10 10 ILE HB H 1 1.585 0.003 . 1 . . . . A 10 ILE HB . 31288 1 85 . 1 . 1 10 10 ILE HG12 H 1 0.418 0.006 . . . . . . A 10 ILE HG12 . 31288 1 86 . 1 . 1 10 10 ILE HG13 H 1 1.086 0.003 . . . . . . A 10 ILE HG13 . 31288 1 87 . 1 . 1 10 10 ILE HG21 H 1 0.652 0.002 . 1 . . . . A 10 ILE HG21 . 31288 1 88 . 1 . 1 10 10 ILE HG22 H 1 0.652 0.002 . 1 . . . . A 10 ILE HG22 . 31288 1 89 . 1 . 1 10 10 ILE HG23 H 1 0.652 0.002 . 1 . . . . A 10 ILE HG23 . 31288 1 90 . 1 . 1 10 10 ILE HD11 H 1 0.510 0.006 . 1 . . . . A 10 ILE HD11 . 31288 1 91 . 1 . 1 10 10 ILE HD12 H 1 0.510 0.006 . 1 . . . . A 10 ILE HD12 . 31288 1 92 . 1 . 1 10 10 ILE HD13 H 1 0.510 0.006 . 1 . . . . A 10 ILE HD13 . 31288 1 93 . 1 . 1 10 10 ILE CA C 13 59.988 0.000 . 1 . . . . A 10 ILE CA . 31288 1 94 . 1 . 1 10 10 ILE CB C 13 39.045 0.000 . 1 . . . . A 10 ILE CB . 31288 1 95 . 1 . 1 10 10 ILE CG1 C 13 26.958 0.005 . 1 . . . . A 10 ILE CG1 . 31288 1 96 . 1 . 1 10 10 ILE CG2 C 13 17.341 0.000 . 1 . . . . A 10 ILE CG2 . 31288 1 97 . 1 . 1 10 10 ILE CD1 C 13 12.362 0.000 . 1 . . . . A 10 ILE CD1 . 31288 1 98 . 1 . 1 10 10 ILE N N 15 117.385 0.000 . 1 . . . . A 10 ILE N . 31288 1 99 . 1 . 1 11 11 CYS H H 1 9.829 0.003 . 1 . . . . A 11 CYS H . 31288 1 100 . 1 . 1 11 11 CYS HA H 1 4.998 0.003 . 1 . . . . A 11 CYS HA . 31288 1 101 . 1 . 1 11 11 CYS HB2 H 1 3.243 0.002 . . . . . . A 11 CYS HB2 . 31288 1 102 . 1 . 1 11 11 CYS CA C 13 53.969 0.000 . 1 . . . . A 11 CYS CA . 31288 1 103 . 1 . 1 12 12 SER H H 1 8.763 0.002 . 1 . . . . A 12 SER H . 31288 1 104 . 1 . 1 12 12 SER HA H 1 4.612 0.004 . 1 . . . . A 12 SER HA . 31288 1 105 . 1 . 1 12 12 SER HB2 H 1 4.318 0.002 . . . . . . A 12 SER HB2 . 31288 1 106 . 1 . 1 12 12 SER HB3 H 1 4.024 0.003 . . . . . . A 12 SER HB3 . 31288 1 107 . 1 . 1 12 12 SER CA C 13 56.393 0.000 . 1 . . . . A 12 SER CA . 31288 1 108 . 1 . 1 12 12 SER CB C 13 65.558 0.003 . 1 . . . . A 12 SER CB . 31288 1 109 . 1 . 1 12 12 SER N N 15 117.245 0.000 . 1 . . . . A 12 SER N . 31288 1 110 . 1 . 1 13 13 LEU H H 1 8.660 0.001 . 1 . . . . A 13 LEU H . 31288 1 111 . 1 . 1 13 13 LEU HA H 1 3.817 0.003 . 1 . . . . A 13 LEU HA . 31288 1 112 . 1 . 1 13 13 LEU HB2 H 1 1.273 0.005 . . . . . . A 13 LEU HB2 . 31288 1 113 . 1 . 1 13 13 LEU HB3 H 1 1.366 0.005 . . . . . . A 13 LEU HB3 . 31288 1 114 . 1 . 1 13 13 LEU HG H 1 1.383 0.004 . 1 . . . . A 13 LEU HG . 31288 1 115 . 1 . 1 13 13 LEU HD11 H 1 0.796 0.004 . . . . . . A 13 LEU HD11 . 31288 1 116 . 1 . 1 13 13 LEU HD12 H 1 0.796 0.004 . . . . . . A 13 LEU HD12 . 31288 1 117 . 1 . 1 13 13 LEU HD13 H 1 0.796 0.004 . . . . . . A 13 LEU HD13 . 31288 1 118 . 1 . 1 13 13 LEU HD21 H 1 0.751 0.002 . . . . . . A 13 LEU HD21 . 31288 1 119 . 1 . 1 13 13 LEU HD22 H 1 0.751 0.002 . . . . . . A 13 LEU HD22 . 31288 1 120 . 1 . 1 13 13 LEU HD23 H 1 0.751 0.002 . . . . . . A 13 LEU HD23 . 31288 1 121 . 1 . 1 13 13 LEU CA C 13 58.368 0.000 . 1 . . . . A 13 LEU CA . 31288 1 122 . 1 . 1 13 13 LEU CB C 13 41.137 0.006 . 1 . . . . A 13 LEU CB . 31288 1 123 . 1 . 1 13 13 LEU CG C 13 26.911 0.000 . 1 . . . . A 13 LEU CG . 31288 1 124 . 1 . 1 13 13 LEU CD1 C 13 23.842 0.000 . . . . . . A 13 LEU CD1 . 31288 1 125 . 1 . 1 13 13 LEU CD2 C 13 24.740 0.000 . . . . . . A 13 LEU CD2 . 31288 1 126 . 1 . 1 13 13 LEU N N 15 121.781 0.000 . 1 . . . . A 13 LEU N . 31288 1 127 . 1 . 1 14 14 TYR H H 1 7.546 0.001 . 1 . . . . A 14 TYR H . 31288 1 128 . 1 . 1 14 14 TYR HA H 1 4.163 0.002 . 1 . . . . A 14 TYR HA . 31288 1 129 . 1 . 1 14 14 TYR HB2 H 1 3.008 0.004 . . . . . . A 14 TYR HB2 . 31288 1 130 . 1 . 1 14 14 TYR HB3 H 1 2.945 0.004 . . . . . . A 14 TYR HB3 . 31288 1 131 . 1 . 1 14 14 TYR HD1 H 1 7.083 0.003 . . . . . . A 14 TYR HD1 . 31288 1 132 . 1 . 1 14 14 TYR HD2 H 1 7.083 0.003 . . . . . . A 14 TYR HD2 . 31288 1 133 . 1 . 1 14 14 TYR HE1 H 1 6.860 0.004 . . . . . . A 14 TYR HE1 . 31288 1 134 . 1 . 1 14 14 TYR HE2 H 1 6.860 0.002 . . . . . . A 14 TYR HE2 . 31288 1 135 . 1 . 1 14 14 TYR CA C 13 60.143 0.000 . 1 . . . . A 14 TYR CA . 31288 1 136 . 1 . 1 14 14 TYR CB C 13 37.710 0.025 . 1 . . . . A 14 TYR CB . 31288 1 137 . 1 . 1 14 14 TYR CD1 C 13 132.751 0.000 . . . . . . A 14 TYR CD1 . 31288 1 138 . 1 . 1 14 14 TYR CD2 C 13 132.751 0.000 . . . . . . A 14 TYR CD2 . 31288 1 139 . 1 . 1 14 14 TYR CE1 C 13 118.303 0.000 . . . . . . A 14 TYR CE1 . 31288 1 140 . 1 . 1 14 14 TYR CE2 C 13 118.303 0.000 . . . . . . A 14 TYR CE2 . 31288 1 141 . 1 . 1 14 14 TYR N N 15 115.342 0.000 . 1 . . . . A 14 TYR N . 31288 1 142 . 1 . 1 15 15 GLN H H 1 7.580 0.003 . 1 . . . . A 15 GLN H . 31288 1 143 . 1 . 1 15 15 GLN HA H 1 4.010 0.003 . 1 . . . . A 15 GLN HA . 31288 1 144 . 1 . 1 15 15 GLN HB2 H 1 2.410 0.010 . . . . . . A 15 GLN HB2 . 31288 1 145 . 1 . 1 15 15 GLN HB3 H 1 2.064 0.010 . . . . . . A 15 GLN HB3 . 31288 1 146 . 1 . 1 15 15 GLN HG2 H 1 2.397 0.002 . . . . . . A 15 GLN HG2 . 31288 1 147 . 1 . 1 15 15 GLN HG3 H 1 2.460 0.004 . . . . . . A 15 GLN HG3 . 31288 1 148 . 1 . 1 15 15 GLN HE21 H 1 6.980 0.003 . . . . . . A 15 GLN HE21 . 31288 1 149 . 1 . 1 15 15 GLN HE22 H 1 7.525 0.003 . . . . . . A 15 GLN HE22 . 31288 1 150 . 1 . 1 15 15 GLN CA C 13 58.470 0.000 . 1 . . . . A 15 GLN CA . 31288 1 151 . 1 . 1 15 15 GLN CB C 13 28.990 0.001 . 1 . . . . A 15 GLN CB . 31288 1 152 . 1 . 1 15 15 GLN CG C 13 35.088 0.002 . 1 . . . . A 15 GLN CG . 31288 1 153 . 1 . 1 15 15 GLN N N 15 117.805 0.000 . 1 . . . . A 15 GLN N . 31288 1 154 . 1 . 1 15 15 GLN NE2 N 15 111.556 0.014 . 1 . . . . A 15 GLN NE2 . 31288 1 155 . 1 . 1 16 16 LEU H H 1 8.141 0.001 . 1 . . . . A 16 LEU H . 31288 1 156 . 1 . 1 16 16 LEU HA H 1 4.194 0.003 . 1 . . . . A 16 LEU HA . 31288 1 157 . 1 . 1 16 16 LEU HB2 H 1 1.582 0.003 . . . . . . A 16 LEU HB2 . 31288 1 158 . 1 . 1 16 16 LEU HB3 H 1 1.953 0.006 . . . . . . A 16 LEU HB3 . 31288 1 159 . 1 . 1 16 16 LEU HG H 1 1.763 0.004 . 1 . . . . A 16 LEU HG . 31288 1 160 . 1 . 1 16 16 LEU HD11 H 1 0.856 0.004 . . . . . . A 16 LEU HD11 . 31288 1 161 . 1 . 1 16 16 LEU HD12 H 1 0.856 0.004 . . . . . . A 16 LEU HD12 . 31288 1 162 . 1 . 1 16 16 LEU HD13 H 1 0.856 0.004 . . . . . . A 16 LEU HD13 . 31288 1 163 . 1 . 1 16 16 LEU HD21 H 1 0.814 0.003 . . . . . . A 16 LEU HD21 . 31288 1 164 . 1 . 1 16 16 LEU HD22 H 1 0.814 0.003 . . . . . . A 16 LEU HD22 . 31288 1 165 . 1 . 1 16 16 LEU HD23 H 1 0.814 0.003 . . . . . . A 16 LEU HD23 . 31288 1 166 . 1 . 1 16 16 LEU CA C 13 58.078 0.000 . 1 . . . . A 16 LEU CA . 31288 1 167 . 1 . 1 16 16 LEU CB C 13 41.968 0.007 . 1 . . . . A 16 LEU CB . 31288 1 168 . 1 . 1 16 16 LEU CG C 13 26.957 0.000 . 1 . . . . A 16 LEU CG . 31288 1 169 . 1 . 1 16 16 LEU CD1 C 13 25.782 0.000 . . . . . . A 16 LEU CD1 . 31288 1 170 . 1 . 1 16 16 LEU CD2 C 13 25.256 0.000 . . . . . . A 16 LEU CD2 . 31288 1 171 . 1 . 1 16 16 LEU N N 15 120.054 0.000 . 1 . . . . A 16 LEU N . 31288 1 172 . 1 . 1 17 17 GLU H H 1 8.116 0.001 . 1 . . . . A 17 GLU H . 31288 1 173 . 1 . 1 17 17 GLU HA H 1 4.256 0.002 . 1 . . . . A 17 GLU HA . 31288 1 174 . 1 . 1 17 17 GLU HB2 H 1 2.132 0.003 . . . . . . A 17 GLU HB2 . 31288 1 175 . 1 . 1 17 17 GLU HG2 H 1 2.614 0.005 . . . . . . A 17 GLU HG2 . 31288 1 176 . 1 . 1 17 17 GLU CA C 13 57.982 0.000 . 1 . . . . A 17 GLU CA . 31288 1 177 . 1 . 1 17 17 GLU CB C 13 27.712 0.003 . 1 . . . . A 17 GLU CB . 31288 1 178 . 1 . 1 17 17 GLU CG C 13 33.594 0.003 . 1 . . . . A 17 GLU CG . 31288 1 179 . 1 . 1 17 17 GLU N N 15 113.941 0.000 . 1 . . . . A 17 GLU N . 31288 1 180 . 1 . 1 18 18 ASN H H 1 7.441 0.002 . 1 . . . . A 18 ASN H . 31288 1 181 . 1 . 1 18 18 ASN HA H 1 4.522 0.004 . 1 . . . . A 18 ASN HA . 31288 1 182 . 1 . 1 18 18 ASN HB2 H 1 2.668 0.005 . . . . . . A 18 ASN HB2 . 31288 1 183 . 1 . 1 18 18 ASN HB3 H 1 2.563 0.003 . . . . . . A 18 ASN HB3 . 31288 1 184 . 1 . 1 18 18 ASN HD21 H 1 6.589 0.003 . . . . . . A 18 ASN HD21 . 31288 1 185 . 1 . 1 18 18 ASN HD22 H 1 7.217 0.002 . . . . . . A 18 ASN HD22 . 31288 1 186 . 1 . 1 18 18 ASN CA C 13 54.641 0.000 . 1 . . . . A 18 ASN CA . 31288 1 187 . 1 . 1 18 18 ASN CB C 13 38.307 0.011 . 1 . . . . A 18 ASN CB . 31288 1 188 . 1 . 1 18 18 ASN N N 15 117.002 0.000 . 1 . . . . A 18 ASN N . 31288 1 189 . 1 . 1 18 18 ASN ND2 N 15 111.729 0.000 . 1 . . . . A 18 ASN ND2 . 31288 1 190 . 1 . 1 19 19 TYR H H 1 8.004 0.002 . 1 . . . . A 19 TYR H . 31288 1 191 . 1 . 1 19 19 TYR HA H 1 4.477 0.004 . 1 . . . . A 19 TYR HA . 31288 1 192 . 1 . 1 19 19 TYR HB2 H 1 3.010 0.004 . . . . . . A 19 TYR HB2 . 31288 1 193 . 1 . 1 19 19 TYR HB3 H 1 3.480 0.006 . . . . . . A 19 TYR HB3 . 31288 1 194 . 1 . 1 19 19 TYR HD1 H 1 7.409 0.006 . . . . . . A 19 TYR HD1 . 31288 1 195 . 1 . 1 19 19 TYR HD2 H 1 7.409 0.004 . . . . . . A 19 TYR HD2 . 31288 1 196 . 1 . 1 19 19 TYR HE1 H 1 6.776 0.003 . . . . . . A 19 TYR HE1 . 31288 1 197 . 1 . 1 19 19 TYR HE2 H 1 6.778 0.003 . . . . . . A 19 TYR HE2 . 31288 1 198 . 1 . 1 19 19 TYR CA C 13 58.988 0.000 . 1 . . . . A 19 TYR CA . 31288 1 199 . 1 . 1 19 19 TYR CB C 13 37.958 0.001 . 1 . . . . A 19 TYR CB . 31288 1 200 . 1 . 1 19 19 TYR CD1 C 13 133.742 0.000 . . . . . . A 19 TYR CD1 . 31288 1 201 . 1 . 1 19 19 TYR CD2 C 13 133.742 0.000 . . . . . . A 19 TYR CD2 . 31288 1 202 . 1 . 1 19 19 TYR CE1 C 13 117.925 0.000 . . . . . . A 19 TYR CE1 . 31288 1 203 . 1 . 1 19 19 TYR CE2 C 13 117.925 0.000 . . . . . . A 19 TYR CE2 . 31288 1 204 . 1 . 1 19 19 TYR N N 15 117.015 0.000 . 1 . . . . A 19 TYR N . 31288 1 205 . 1 . 1 20 20 CYS H H 1 7.431 0.003 . 1 . . . . A 20 CYS H . 31288 1 206 . 1 . 1 20 20 CYS HA H 1 5.113 0.006 . 1 . . . . A 20 CYS HA . 31288 1 207 . 1 . 1 20 20 CYS HB2 H 1 2.884 0.005 . . . . . . A 20 CYS HB2 . 31288 1 208 . 1 . 1 20 20 CYS HB3 H 1 3.208 0.003 . . . . . . A 20 CYS HB3 . 31288 1 209 . 1 . 1 20 20 CYS CA C 13 53.317 0.000 . 1 . . . . A 20 CYS CA . 31288 1 210 . 1 . 1 20 20 CYS CB C 13 35.816 0.005 . 1 . . . . A 20 CYS CB . 31288 1 211 . 1 . 1 20 20 CYS N N 15 115.671 0.000 . 1 . . . . A 20 CYS N . 31288 1 212 . 1 . 1 21 21 GLY H H 1 8.246 0.003 . 1 . . . . A 21 GLY H . 31288 1 213 . 1 . 1 21 21 GLY HA2 H 1 4.035 0.004 . . . . . . A 21 GLY HA2 . 31288 1 214 . 1 . 1 21 21 GLY CA C 13 43.883 0.002 . 1 . . . . A 21 GLY CA . 31288 1 215 . 1 . 1 21 21 GLY N N 15 109.807 0.000 . 1 . . . . A 21 GLY N . 31288 1 216 . 2 . 2 1 1 PHE HA H 1 4.261 0.005 . 1 . . . . B 22 PHE HA . 31288 1 217 . 2 . 2 1 1 PHE HB2 H 1 3.175 0.004 . 2 . . . . B 22 PHE HB2 . 31288 1 218 . 2 . 2 1 1 PHE HB3 H 1 3.175 0.004 . 2 . . . . B 22 PHE HB3 . 31288 1 219 . 2 . 2 1 1 PHE HD1 H 1 7.230 0.005 . . . . . . B 22 PHE HD1 . 31288 1 220 . 2 . 2 1 1 PHE HD2 H 1 7.230 0.003 . . . . . . B 22 PHE HD2 . 31288 1 221 . 2 . 2 1 1 PHE HE1 H 1 7.377 0.004 . . . . . . B 22 PHE HE1 . 31288 1 222 . 2 . 2 1 1 PHE HE2 H 1 7.377 0.004 . . . . . . B 22 PHE HE2 . 31288 1 223 . 2 . 2 1 1 PHE HZ H 1 7.291 0.002 . 1 . . . . B 22 PHE HZ . 31288 1 224 . 2 . 2 1 1 PHE CA C 13 56.937 0.000 . 1 . . . . B 22 PHE CA . 31288 1 225 . 2 . 2 1 1 PHE CB C 13 39.740 0.000 . 1 . . . . B 22 PHE CB . 31288 1 226 . 2 . 2 1 1 PHE CD1 C 13 132.038 0.000 . . . . . . B 22 PHE CD1 . 31288 1 227 . 2 . 2 1 1 PHE CD2 C 13 132.038 0.000 . . . . . . B 22 PHE CD2 . 31288 1 228 . 2 . 2 1 1 PHE CE1 C 13 131.696 0.000 . . . . . . B 22 PHE CE1 . 31288 1 229 . 2 . 2 1 1 PHE CE2 C 13 131.696 0.000 . . . . . . B 22 PHE CE2 . 31288 1 230 . 2 . 2 1 1 PHE CZ C 13 130.436 0.000 . 1 . . . . B 22 PHE CZ . 31288 1 231 . 2 . 2 2 2 VAL H H 1 8.130 0.003 . 1 . . . . B 23 VAL H . 31288 1 232 . 2 . 2 2 2 VAL HA H 1 4.128 0.004 . 1 . . . . B 23 VAL HA . 31288 1 233 . 2 . 2 2 2 VAL HB H 1 1.887 0.003 . 1 . . . . B 23 VAL HB . 31288 1 234 . 2 . 2 2 2 VAL HG11 H 1 0.867 0.004 . . . . . . B 23 VAL HG11 . 31288 1 235 . 2 . 2 2 2 VAL HG12 H 1 0.867 0.004 . . . . . . B 23 VAL HG12 . 31288 1 236 . 2 . 2 2 2 VAL HG13 H 1 0.867 0.004 . . . . . . B 23 VAL HG13 . 31288 1 237 . 2 . 2 2 2 VAL HG21 H 1 0.848 0.004 . . . . . . B 23 VAL HG21 . 31288 1 238 . 2 . 2 2 2 VAL HG22 H 1 0.848 0.004 . . . . . . B 23 VAL HG22 . 31288 1 239 . 2 . 2 2 2 VAL HG23 H 1 0.848 0.004 . . . . . . B 23 VAL HG23 . 31288 1 240 . 2 . 2 2 2 VAL CA C 13 61.515 0.000 . 1 . . . . B 23 VAL CA . 31288 1 241 . 2 . 2 2 2 VAL CB C 13 33.219 0.000 . 1 . . . . B 23 VAL CB . 31288 1 242 . 2 . 2 2 2 VAL CG1 C 13 20.366 0.000 . . . . . . B 23 VAL CG1 . 31288 1 243 . 2 . 2 2 2 VAL CG2 C 13 20.832 0.000 . . . . . . B 23 VAL CG2 . 31288 1 244 . 2 . 2 2 2 VAL N N 15 124.270 0.000 . 1 . . . . B 23 VAL N . 31288 1 245 . 2 . 2 3 3 ASN H H 1 8.546 0.003 . 1 . . . . B 24 ASN H . 31288 1 246 . 2 . 2 3 3 ASN HA H 1 4.734 0.003 . 1 . . . . B 24 ASN HA . 31288 1 247 . 2 . 2 3 3 ASN HB2 H 1 2.720 0.002 . 2 . . . . B 24 ASN HB2 . 31288 1 248 . 2 . 2 3 3 ASN HB3 H 1 2.720 0.002 . 2 . . . . B 24 ASN HB3 . 31288 1 249 . 2 . 2 3 3 ASN HD21 H 1 7.554 0.004 . . . . . . B 24 ASN HD21 . 31288 1 250 . 2 . 2 3 3 ASN HD22 H 1 6.917 0.004 . . . . . . B 24 ASN HD22 . 31288 1 251 . 2 . 2 3 3 ASN CA C 13 53.078 0.000 . 1 . . . . B 24 ASN CA . 31288 1 252 . 2 . 2 3 3 ASN CB C 13 38.216 0.000 . 1 . . . . B 24 ASN CB . 31288 1 253 . 2 . 2 3 3 ASN N N 15 124.054 0.000 . 1 . . . . B 24 ASN N . 31288 1 254 . 2 . 2 3 3 ASN ND2 N 15 111.304 0.002 . 1 . . . . B 24 ASN ND2 . 31288 1 255 . 2 . 2 4 4 GLN H H 1 8.484 0.002 . 1 . . . . B 25 GLN H . 31288 1 256 . 2 . 2 4 4 GLN HA H 1 4.525 0.003 . 1 . . . . B 25 GLN HA . 31288 1 257 . 2 . 2 4 4 GLN HB2 H 1 1.953 0.006 . . . . . . B 25 GLN HB2 . 31288 1 258 . 2 . 2 4 4 GLN HB3 H 1 2.113 0.003 . . . . . . B 25 GLN HB3 . 31288 1 259 . 2 . 2 4 4 GLN HG2 H 1 2.268 0.005 . . . . . . B 25 GLN HG2 . 31288 1 260 . 2 . 2 4 4 GLN HG3 H 1 2.116 0.004 . . . . . . B 25 GLN HG3 . 31288 1 261 . 2 . 2 4 4 GLN HE21 H 1 7.358 0.003 . . . . . . B 25 GLN HE21 . 31288 1 262 . 2 . 2 4 4 GLN HE22 H 1 6.823 0.003 . . . . . . B 25 GLN HE22 . 31288 1 263 . 2 . 2 4 4 GLN CA C 13 54.073 0.000 . 1 . . . . B 25 GLN CA . 31288 1 264 . 2 . 2 4 4 GLN CB C 13 31.179 0.005 . 1 . . . . B 25 GLN CB . 31288 1 265 . 2 . 2 4 4 GLN CG C 13 32.953 0.007 . 1 . . . . B 25 GLN CG . 31288 1 266 . 2 . 2 4 4 GLN N N 15 119.752 0.000 . 1 . . . . B 25 GLN N . 31288 1 267 . 2 . 2 4 4 GLN NE2 N 15 111.412 0.013 . 1 . . . . B 25 GLN NE2 . 31288 1 268 . 2 . 2 5 5 HIS H H 1 8.734 0.002 . 1 . . . . B 26 HIS H . 31288 1 269 . 2 . 2 5 5 HIS HA H 1 4.458 0.005 . 1 . . . . B 26 HIS HA . 31288 1 270 . 2 . 2 5 5 HIS HB2 H 1 3.279 0.007 . . . . . . B 26 HIS HB2 . 31288 1 271 . 2 . 2 5 5 HIS HB3 H 1 3.588 0.006 . . . . . . B 26 HIS HB3 . 31288 1 272 . 2 . 2 5 5 HIS HD2 H 1 7.407 0.004 . 1 . . . . B 26 HIS HD2 . 31288 1 273 . 2 . 2 5 5 HIS HE1 H 1 8.636 0.002 . 1 . . . . B 26 HIS HE1 . 31288 1 274 . 2 . 2 5 5 HIS CA C 13 56.971 0.000 . 1 . . . . B 26 HIS CA . 31288 1 275 . 2 . 2 5 5 HIS CB C 13 28.029 0.002 . 1 . . . . B 26 HIS CB . 31288 1 276 . 2 . 2 5 5 HIS CD2 C 13 120.759 0.000 . 1 . . . . B 26 HIS CD2 . 31288 1 277 . 2 . 2 5 5 HIS CE1 C 13 135.871 0.000 . 1 . . . . B 26 HIS CE1 . 31288 1 278 . 2 . 2 5 5 HIS N N 15 119.319 0.000 . 1 . . . . B 26 HIS N . 31288 1 279 . 2 . 2 6 6 LEU H H 1 9.071 0.003 . 1 . . . . B 27 LEU H . 31288 1 280 . 2 . 2 6 6 LEU HA H 1 4.534 0.004 . 1 . . . . B 27 LEU HA . 31288 1 281 . 2 . 2 6 6 LEU HB2 H 1 1.804 0.007 . . . . . . B 27 LEU HB2 . 31288 1 282 . 2 . 2 6 6 LEU HB3 H 1 0.849 0.004 . . . . . . B 27 LEU HB3 . 31288 1 283 . 2 . 2 6 6 LEU HG H 1 1.644 0.005 . 1 . . . . B 27 LEU HG . 31288 1 284 . 2 . 2 6 6 LEU HD11 H 1 0.924 0.005 . . . . . . B 27 LEU HD11 . 31288 1 285 . 2 . 2 6 6 LEU HD12 H 1 0.924 0.005 . . . . . . B 27 LEU HD12 . 31288 1 286 . 2 . 2 6 6 LEU HD13 H 1 0.924 0.005 . . . . . . B 27 LEU HD13 . 31288 1 287 . 2 . 2 6 6 LEU HD21 H 1 0.739 0.005 . . . . . . B 27 LEU HD21 . 31288 1 288 . 2 . 2 6 6 LEU HD22 H 1 0.739 0.005 . . . . . . B 27 LEU HD22 . 31288 1 289 . 2 . 2 6 6 LEU HD23 H 1 0.739 0.005 . . . . . . B 27 LEU HD23 . 31288 1 290 . 2 . 2 6 6 LEU CA C 13 54.748 0.000 . 1 . . . . B 27 LEU CA . 31288 1 291 . 2 . 2 6 6 LEU CB C 13 45.037 0.000 . 1 . . . . B 27 LEU CB . 31288 1 292 . 2 . 2 6 6 LEU CG C 13 25.729 0.000 . 1 . . . . B 27 LEU CG . 31288 1 293 . 2 . 2 6 6 LEU CD1 C 13 26.337 0.000 . . . . . . B 27 LEU CD1 . 31288 1 294 . 2 . 2 6 6 LEU CD2 C 13 23.462 0.000 . . . . . . B 27 LEU CD2 . 31288 1 295 . 2 . 2 6 6 LEU N N 15 126.899 0.000 . 1 . . . . B 27 LEU N . 31288 1 296 . 2 . 2 7 7 CYS H H 1 8.422 0.003 . 1 . . . . B 28 CYS H . 31288 1 297 . 2 . 2 7 7 CYS HA H 1 5.030 0.003 . 1 . . . . B 28 CYS HA . 31288 1 298 . 2 . 2 7 7 CYS HB2 H 1 2.978 0.004 . . . . . . B 28 CYS HB2 . 31288 1 299 . 2 . 2 7 7 CYS HB3 H 1 3.266 0.003 . . . . . . B 28 CYS HB3 . 31288 1 300 . 2 . 2 7 7 CYS CA C 13 53.917 0.000 . 1 . . . . B 28 CYS CA . 31288 1 301 . 2 . 2 7 7 CYS CB C 13 47.579 0.011 . 1 . . . . B 28 CYS CB . 31288 1 302 . 2 . 2 7 7 CYS N N 15 118.947 0.000 . 1 . . . . B 28 CYS N . 31288 1 303 . 2 . 2 8 8 GLY H H 1 9.389 0.003 . 1 . . . . B 29 GLY H . 31288 1 304 . 2 . 2 8 8 GLY HA2 H 1 4.033 0.003 . . . . . . B 29 GLY HA2 . 31288 1 305 . 2 . 2 8 8 GLY CA C 13 46.593 0.009 . 1 . . . . B 29 GLY CA . 31288 1 306 . 2 . 2 9 9 SER H H 1 9.202 0.004 . 1 . . . . B 30 SER H . 31288 1 307 . 2 . 2 9 9 SER HA H 1 4.167 0.003 . 1 . . . . B 30 SER HA . 31288 1 308 . 2 . 2 9 9 SER HB2 H 1 3.918 0.004 . 2 . . . . B 30 SER HB2 . 31288 1 309 . 2 . 2 9 9 SER HB3 H 1 3.918 0.004 . 2 . . . . B 30 SER HB3 . 31288 1 310 . 2 . 2 9 9 SER CA C 13 60.752 0.000 . 1 . . . . B 30 SER CA . 31288 1 311 . 2 . 2 9 9 SER CB C 13 62.224 0.000 . 1 . . . . B 30 SER CB . 31288 1 312 . 2 . 2 9 9 SER N N 15 122.633 0.000 . 1 . . . . B 30 SER N . 31288 1 313 . 2 . 2 10 10 HIS H H 1 8.044 0.002 . 1 . . . . B 31 HIS H . 31288 1 314 . 2 . 2 10 10 HIS HA H 1 4.540 0.004 . 1 . . . . B 31 HIS HA . 31288 1 315 . 2 . 2 10 10 HIS HB2 H 1 3.324 0.007 . . . . . . B 31 HIS HB2 . 31288 1 316 . 2 . 2 10 10 HIS HB3 H 1 3.602 0.002 . . . . . . B 31 HIS HB3 . 31288 1 317 . 2 . 2 10 10 HIS HD2 H 1 7.503 0.007 . 1 . . . . B 31 HIS HD2 . 31288 1 318 . 2 . 2 10 10 HIS HE1 H 1 8.718 0.002 . 1 . . . . B 31 HIS HE1 . 31288 1 319 . 2 . 2 10 10 HIS CA C 13 57.373 0.000 . 1 . . . . B 31 HIS CA . 31288 1 320 . 2 . 2 10 10 HIS CB C 13 27.864 0.017 . 1 . . . . B 31 HIS CB . 31288 1 321 . 2 . 2 10 10 HIS CD2 C 13 120.021 0.000 . 1 . . . . B 31 HIS CD2 . 31288 1 322 . 2 . 2 10 10 HIS CE1 C 13 136.532 0.000 . 1 . . . . B 31 HIS CE1 . 31288 1 323 . 2 . 2 10 10 HIS N N 15 118.948 0.000 . 1 . . . . B 31 HIS N . 31288 1 324 . 2 . 2 11 11 LEU H H 1 7.084 0.005 . 1 . . . . B 32 LEU H . 31288 1 325 . 2 . 2 11 11 LEU HA H 1 4.040 0.003 . 1 . . . . B 32 LEU HA . 31288 1 326 . 2 . 2 11 11 LEU HB2 H 1 1.253 0.006 . . . . . . B 32 LEU HB2 . 31288 1 327 . 2 . 2 11 11 LEU HB3 H 1 1.921 0.003 . . . . . . B 32 LEU HB3 . 31288 1 328 . 2 . 2 11 11 LEU HG H 1 1.334 0.004 . 1 . . . . B 32 LEU HG . 31288 1 329 . 2 . 2 11 11 LEU HD11 H 1 0.746 0.004 . . . . . . B 32 LEU HD11 . 31288 1 330 . 2 . 2 11 11 LEU HD12 H 1 0.746 0.004 . . . . . . B 32 LEU HD12 . 31288 1 331 . 2 . 2 11 11 LEU HD13 H 1 0.746 0.004 . . . . . . B 32 LEU HD13 . 31288 1 332 . 2 . 2 11 11 LEU HD21 H 1 0.813 0.005 . . . . . . B 32 LEU HD21 . 31288 1 333 . 2 . 2 11 11 LEU HD22 H 1 0.813 0.005 . . . . . . B 32 LEU HD22 . 31288 1 334 . 2 . 2 11 11 LEU HD23 H 1 0.813 0.005 . . . . . . B 32 LEU HD23 . 31288 1 335 . 2 . 2 11 11 LEU CA C 13 57.741 0.000 . 1 . . . . B 32 LEU CA . 31288 1 336 . 2 . 2 11 11 LEU CB C 13 40.074 0.002 . 1 . . . . B 32 LEU CB . 31288 1 337 . 2 . 2 11 11 LEU CG C 13 27.155 0.000 . 1 . . . . B 32 LEU CG . 31288 1 338 . 2 . 2 11 11 LEU CD1 C 13 22.342 0.000 . . . . . . B 32 LEU CD1 . 31288 1 339 . 2 . 2 11 11 LEU CD2 C 13 25.079 0.000 . . . . . . B 32 LEU CD2 . 31288 1 340 . 2 . 2 11 11 LEU N N 15 121.400 0.000 . 1 . . . . B 32 LEU N . 31288 1 341 . 2 . 2 12 12 VAL H H 1 7.131 0.003 . 1 . . . . B 33 VAL H . 31288 1 342 . 2 . 2 12 12 VAL HA H 1 3.316 0.006 . 1 . . . . B 33 VAL HA . 31288 1 343 . 2 . 2 12 12 VAL HB H 1 2.080 0.006 . 1 . . . . B 33 VAL HB . 31288 1 344 . 2 . 2 12 12 VAL HG11 H 1 1.004 0.003 . . . . . . B 33 VAL HG11 . 31288 1 345 . 2 . 2 12 12 VAL HG12 H 1 1.004 0.003 . . . . . . B 33 VAL HG12 . 31288 1 346 . 2 . 2 12 12 VAL HG13 H 1 1.004 0.003 . . . . . . B 33 VAL HG13 . 31288 1 347 . 2 . 2 12 12 VAL HG21 H 1 0.989 0.006 . . . . . . B 33 VAL HG21 . 31288 1 348 . 2 . 2 12 12 VAL HG22 H 1 0.989 0.006 . . . . . . B 33 VAL HG22 . 31288 1 349 . 2 . 2 12 12 VAL HG23 H 1 0.989 0.006 . . . . . . B 33 VAL HG23 . 31288 1 350 . 2 . 2 12 12 VAL CA C 13 66.623 0.000 . 1 . . . . B 33 VAL CA . 31288 1 351 . 2 . 2 12 12 VAL CB C 13 31.507 0.000 . 1 . . . . B 33 VAL CB . 31288 1 352 . 2 . 2 12 12 VAL CG1 C 13 22.234 0.000 . . . . . . B 33 VAL CG1 . 31288 1 353 . 2 . 2 12 12 VAL CG2 C 13 21.286 0.000 . . . . . . B 33 VAL CG2 . 31288 1 354 . 2 . 2 12 12 VAL N N 15 117.236 0.000 . 1 . . . . B 33 VAL N . 31288 1 355 . 2 . 2 13 13 GLU H H 1 7.912 0.002 . 1 . . . . B 34 GLU H . 31288 1 356 . 2 . 2 13 13 GLU HA H 1 4.140 0.003 . 1 . . . . B 34 GLU HA . 31288 1 357 . 2 . 2 13 13 GLU HB2 H 1 2.186 0.003 . . . . . . B 34 GLU HB2 . 31288 1 358 . 2 . 2 13 13 GLU HG2 H 1 2.582 0.004 . 2 . . . . B 34 GLU HG2 . 31288 1 359 . 2 . 2 13 13 GLU HG3 H 1 2.582 0.004 . 2 . . . . B 34 GLU HG3 . 31288 1 360 . 2 . 2 13 13 GLU CA C 13 58.570 0.000 . 1 . . . . B 34 GLU CA . 31288 1 361 . 2 . 2 13 13 GLU CB C 13 27.783 0.012 . 1 . . . . B 34 GLU CB . 31288 1 362 . 2 . 2 13 13 GLU CG C 13 32.597 0.000 . 1 . . . . B 34 GLU CG . 31288 1 363 . 2 . 2 13 13 GLU N N 15 116.619 0.000 . 1 . . . . B 34 GLU N . 31288 1 364 . 2 . 2 14 14 ALA H H 1 7.712 0.003 . 1 . . . . B 35 ALA H . 31288 1 365 . 2 . 2 14 14 ALA HA H 1 4.138 0.004 . 1 . . . . B 35 ALA HA . 31288 1 366 . 2 . 2 14 14 ALA HB1 H 1 1.513 0.005 . 1 . . . . B 35 ALA HB1 . 31288 1 367 . 2 . 2 14 14 ALA HB2 H 1 1.513 0.005 . 1 . . . . B 35 ALA HB2 . 31288 1 368 . 2 . 2 14 14 ALA HB3 H 1 1.513 0.005 . 1 . . . . B 35 ALA HB3 . 31288 1 369 . 2 . 2 14 14 ALA CA C 13 55.182 0.000 . 1 . . . . B 35 ALA CA . 31288 1 370 . 2 . 2 14 14 ALA CB C 13 19.067 0.000 . 1 . . . . B 35 ALA CB . 31288 1 371 . 2 . 2 14 14 ALA N N 15 121.013 0.000 . 1 . . . . B 35 ALA N . 31288 1 372 . 2 . 2 15 15 LEU H H 1 8.063 0.002 . 1 . . . . B 36 LEU H . 31288 1 373 . 2 . 2 15 15 LEU HA H 1 3.880 0.005 . 1 . . . . B 36 LEU HA . 31288 1 374 . 2 . 2 15 15 LEU HB2 H 1 1.275 0.004 . . . . . . B 36 LEU HB2 . 31288 1 375 . 2 . 2 15 15 LEU HB3 H 1 0.752 0.010 . . . . . . B 36 LEU HB3 . 31288 1 376 . 2 . 2 15 15 LEU HG H 1 1.477 0.005 . 1 . . . . B 36 LEU HG . 31288 1 377 . 2 . 2 15 15 LEU HD11 H 1 0.445 0.007 . . . . . . B 36 LEU HD11 . 31288 1 378 . 2 . 2 15 15 LEU HD12 H 1 0.445 0.007 . . . . . . B 36 LEU HD12 . 31288 1 379 . 2 . 2 15 15 LEU HD13 H 1 0.445 0.007 . . . . . . B 36 LEU HD13 . 31288 1 380 . 2 . 2 15 15 LEU HD21 H 1 0.685 0.002 . . . . . . B 36 LEU HD21 . 31288 1 381 . 2 . 2 15 15 LEU HD22 H 1 0.685 0.002 . . . . . . B 36 LEU HD22 . 31288 1 382 . 2 . 2 15 15 LEU HD23 H 1 0.685 0.002 . . . . . . B 36 LEU HD23 . 31288 1 383 . 2 . 2 15 15 LEU CA C 13 57.619 0.000 . 1 . . . . B 36 LEU CA . 31288 1 384 . 2 . 2 15 15 LEU CB C 13 40.585 0.003 . 1 . . . . B 36 LEU CB . 31288 1 385 . 2 . 2 15 15 LEU CG C 13 26.850 0.000 . 1 . . . . B 36 LEU CG . 31288 1 386 . 2 . 2 15 15 LEU CD1 C 13 25.627 0.000 . . . . . . B 36 LEU CD1 . 31288 1 387 . 2 . 2 15 15 LEU CD2 C 13 23.963 0.000 . . . . . . B 36 LEU CD2 . 31288 1 388 . 2 . 2 15 15 LEU N N 15 117.725 0.000 . 1 . . . . B 36 LEU N . 31288 1 389 . 2 . 2 16 16 TYR H H 1 8.151 0.002 . 1 . . . . B 37 TYR H . 31288 1 390 . 2 . 2 16 16 TYR HA H 1 4.297 0.006 . 1 . . . . B 37 TYR HA . 31288 1 391 . 2 . 2 16 16 TYR HB2 H 1 3.161 0.006 . 2 . . . . B 37 TYR HB2 . 31288 1 392 . 2 . 2 16 16 TYR HB3 H 1 3.161 0.006 . 2 . . . . B 37 TYR HB3 . 31288 1 393 . 2 . 2 16 16 TYR HD1 H 1 7.190 0.002 . . . . . . B 37 TYR HD1 . 31288 1 394 . 2 . 2 16 16 TYR HD2 H 1 7.190 0.007 . . . . . . B 37 TYR HD2 . 31288 1 395 . 2 . 2 16 16 TYR HE1 H 1 6.816 0.006 . . . . . . B 37 TYR HE1 . 31288 1 396 . 2 . 2 16 16 TYR HE2 H 1 6.817 0.004 . . . . . . B 37 TYR HE2 . 31288 1 397 . 2 . 2 16 16 TYR CA C 13 61.341 0.000 . 1 . . . . B 37 TYR CA . 31288 1 398 . 2 . 2 16 16 TYR CB C 13 37.828 0.000 . 1 . . . . B 37 TYR CB . 31288 1 399 . 2 . 2 16 16 TYR CD1 C 13 132.946 0.000 . . . . . . B 37 TYR CD1 . 31288 1 400 . 2 . 2 16 16 TYR CD2 C 13 132.946 0.000 . . . . . . B 37 TYR CD2 . 31288 1 401 . 2 . 2 16 16 TYR CE1 C 13 118.084 0.000 . . . . . . B 37 TYR CE1 . 31288 1 402 . 2 . 2 16 16 TYR CE2 C 13 118.084 0.000 . . . . . . B 37 TYR CE2 . 31288 1 403 . 2 . 2 16 16 TYR N N 15 119.247 0.000 . 1 . . . . B 37 TYR N . 31288 1 404 . 2 . 2 17 17 LEU H H 1 7.824 0.002 . 1 . . . . B 38 LEU H . 31288 1 405 . 2 . 2 17 17 LEU HA H 1 4.102 0.003 . 1 . . . . B 38 LEU HA . 31288 1 406 . 2 . 2 17 17 LEU HB2 H 1 1.704 0.006 . . . . . . B 38 LEU HB2 . 31288 1 407 . 2 . 2 17 17 LEU HB3 H 1 1.955 0.005 . . . . . . B 38 LEU HB3 . 31288 1 408 . 2 . 2 17 17 LEU HG H 1 1.856 0.006 . 1 . . . . B 38 LEU HG . 31288 1 409 . 2 . 2 17 17 LEU HD11 H 1 0.974 0.004 . . . . . . B 38 LEU HD11 . 31288 1 410 . 2 . 2 17 17 LEU HD12 H 1 0.974 0.004 . . . . . . B 38 LEU HD12 . 31288 1 411 . 2 . 2 17 17 LEU HD13 H 1 0.974 0.004 . . . . . . B 38 LEU HD13 . 31288 1 412 . 2 . 2 17 17 LEU HD21 H 1 0.948 0.004 . . . . . . B 38 LEU HD21 . 31288 1 413 . 2 . 2 17 17 LEU HD22 H 1 0.948 0.004 . . . . . . B 38 LEU HD22 . 31288 1 414 . 2 . 2 17 17 LEU HD23 H 1 0.948 0.004 . . . . . . B 38 LEU HD23 . 31288 1 415 . 2 . 2 17 17 LEU CA C 13 57.511 0.000 . 1 . . . . B 38 LEU CA . 31288 1 416 . 2 . 2 17 17 LEU CB C 13 42.177 0.005 . 1 . . . . B 38 LEU CB . 31288 1 417 . 2 . 2 17 17 LEU CG C 13 27.021 0.000 . 1 . . . . B 38 LEU CG . 31288 1 418 . 2 . 2 17 17 LEU CD1 C 13 24.820 0.000 . . . . . . B 38 LEU CD1 . 31288 1 419 . 2 . 2 17 17 LEU CD2 C 13 23.420 0.000 . . . . . . B 38 LEU CD2 . 31288 1 420 . 2 . 2 17 17 LEU N N 15 119.159 0.000 . 1 . . . . B 38 LEU N . 31288 1 421 . 2 . 2 18 18 VAL H H 1 8.532 0.002 . 1 . . . . B 39 VAL H . 31288 1 422 . 2 . 2 18 18 VAL HA H 1 3.862 0.004 . 1 . . . . B 39 VAL HA . 31288 1 423 . 2 . 2 18 18 VAL HB H 1 2.111 0.004 . 1 . . . . B 39 VAL HB . 31288 1 424 . 2 . 2 18 18 VAL HG11 H 1 0.887 0.003 . . . . . . B 39 VAL HG11 . 31288 1 425 . 2 . 2 18 18 VAL HG12 H 1 0.887 0.003 . . . . . . B 39 VAL HG12 . 31288 1 426 . 2 . 2 18 18 VAL HG13 H 1 0.887 0.003 . . . . . . B 39 VAL HG13 . 31288 1 427 . 2 . 2 18 18 VAL HG21 H 1 1.033 0.006 . . . . . . B 39 VAL HG21 . 31288 1 428 . 2 . 2 18 18 VAL HG22 H 1 1.033 0.006 . . . . . . B 39 VAL HG22 . 31288 1 429 . 2 . 2 18 18 VAL HG23 H 1 1.033 0.006 . . . . . . B 39 VAL HG23 . 31288 1 430 . 2 . 2 18 18 VAL CA C 13 65.136 0.000 . 1 . . . . B 39 VAL CA . 31288 1 431 . 2 . 2 18 18 VAL CB C 13 32.766 0.000 . 1 . . . . B 39 VAL CB . 31288 1 432 . 2 . 2 18 18 VAL CG1 C 13 21.514 0.000 . . . . . . B 39 VAL CG1 . 31288 1 433 . 2 . 2 18 18 VAL CG2 C 13 22.395 0.000 . . . . . . B 39 VAL CG2 . 31288 1 434 . 2 . 2 18 18 VAL N N 15 117.009 0.000 . 1 . . . . B 39 VAL N . 31288 1 435 . 2 . 2 19 19 CYS H H 1 8.737 0.002 . 1 . . . . B 40 CYS H . 31288 1 436 . 2 . 2 19 19 CYS HA H 1 4.787 0.005 . 1 . . . . B 40 CYS HA . 31288 1 437 . 2 . 2 19 19 CYS HB2 H 1 2.926 0.003 . . . . . . B 40 CYS HB2 . 31288 1 438 . 2 . 2 19 19 CYS HB3 H 1 3.330 0.004 . . . . . . B 40 CYS HB3 . 31288 1 439 . 2 . 2 19 19 CYS CA C 13 54.251 0.000 . 1 . . . . B 40 CYS CA . 31288 1 440 . 2 . 2 19 19 CYS CB C 13 36.435 0.012 . 1 . . . . B 40 CYS CB . 31288 1 441 . 2 . 2 19 19 CYS N N 15 116.130 0.000 . 1 . . . . B 40 CYS N . 31288 1 442 . 2 . 2 20 20 GLY H H 1 7.765 0.002 . 1 . . . . B 41 GLY H . 31288 1 443 . 2 . 2 20 20 GLY HA2 H 1 3.964 0.005 . . . . . . B 41 GLY HA2 . 31288 1 444 . 2 . 2 20 20 GLY CA C 13 46.486 0.001 . 1 . . . . B 41 GLY CA . 31288 1 445 . 2 . 2 20 20 GLY N N 15 108.524 0.000 . 1 . . . . B 41 GLY N . 31288 1 446 . 2 . 2 21 21 GLU H H 1 8.630 0.002 . 1 . . . . B 42 GLU H . 31288 1 447 . 2 . 2 21 21 GLU HA H 1 4.256 0.001 . 1 . . . . B 42 GLU HA . 31288 1 448 . 2 . 2 21 21 GLU HB2 H 1 2.242 0.005 . . . . . . B 42 GLU HB2 . 31288 1 449 . 2 . 2 21 21 GLU HG2 H 1 2.567 0.004 . 2 . . . . B 42 GLU HG2 . 31288 1 450 . 2 . 2 21 21 GLU HG3 H 1 2.567 0.004 . 2 . . . . B 42 GLU HG3 . 31288 1 451 . 2 . 2 21 21 GLU CA C 13 57.251 0.000 . 1 . . . . B 42 GLU CA . 31288 1 452 . 2 . 2 21 21 GLU CB C 13 27.811 0.011 . 1 . . . . B 42 GLU CB . 31288 1 453 . 2 . 2 21 21 GLU CG C 13 32.812 0.000 . 1 . . . . B 42 GLU CG . 31288 1 454 . 2 . 2 21 21 GLU N N 15 122.350 0.000 . 1 . . . . B 42 GLU N . 31288 1 455 . 2 . 2 22 22 ARG H H 1 7.995 0.002 . 1 . . . . B 43 ARG H . 31288 1 456 . 2 . 2 22 22 ARG HA H 1 4.195 0.003 . 1 . . . . B 43 ARG HA . 31288 1 457 . 2 . 2 22 22 ARG HB2 H 1 1.977 0.006 . 2 . . . . B 43 ARG HB2 . 31288 1 458 . 2 . 2 22 22 ARG HB3 H 1 1.977 0.006 . 2 . . . . B 43 ARG HB3 . 31288 1 459 . 2 . 2 22 22 ARG HG2 H 1 1.751 0.003 . . . . . . B 43 ARG HG2 . 31288 1 460 . 2 . 2 22 22 ARG HG3 H 1 1.828 0.003 . . . . . . B 43 ARG HG3 . 31288 1 461 . 2 . 2 22 22 ARG HD2 H 1 3.286 0.005 . 2 . . . . B 43 ARG HD2 . 31288 1 462 . 2 . 2 22 22 ARG HD3 H 1 3.286 0.005 . 2 . . . . B 43 ARG HD3 . 31288 1 463 . 2 . 2 22 22 ARG HE H 1 7.160 0.003 . 1 . . . . B 43 ARG HE . 31288 1 464 . 2 . 2 22 22 ARG CA C 13 57.290 0.000 . 1 . . . . B 43 ARG CA . 31288 1 465 . 2 . 2 22 22 ARG CB C 13 30.839 0.000 . 1 . . . . B 43 ARG CB . 31288 1 466 . 2 . 2 22 22 ARG CG C 13 27.301 0.013 . 1 . . . . B 43 ARG CG . 31288 1 467 . 2 . 2 22 22 ARG CD C 13 43.663 0.000 . 1 . . . . B 43 ARG CD . 31288 1 468 . 2 . 2 22 22 ARG N N 15 118.069 0.000 . 1 . . . . B 43 ARG N . 31288 1 469 . 2 . 2 22 22 ARG NE N 15 84.345 0.000 . 1 . . . . B 43 ARG NE . 31288 1 470 . 2 . 2 23 23 GLY H H 1 7.699 0.003 . 1 . . . . B 44 GLY H . 31288 1 471 . 2 . 2 23 23 GLY HA2 H 1 4.005 0.006 . . . . . . B 44 GLY HA2 . 31288 1 472 . 2 . 2 23 23 GLY CA C 13 44.631 0.009 . 1 . . . . B 44 GLY CA . 31288 1 473 . 2 . 2 23 23 GLY N N 15 104.867 0.000 . 1 . . . . B 44 GLY N . 31288 1 474 . 2 . 2 24 24 PHE H H 1 7.691 0.003 . 1 . . . . B 45 PHE H . 31288 1 475 . 2 . 2 24 24 PHE HA H 1 5.051 0.006 . 1 . . . . B 45 PHE HA . 31288 1 476 . 2 . 2 24 24 PHE HB2 H 1 2.890 0.005 . . . . . . B 45 PHE HB2 . 31288 1 477 . 2 . 2 24 24 PHE HB3 H 1 3.154 0.007 . . . . . . B 45 PHE HB3 . 31288 1 478 . 2 . 2 24 24 PHE HD1 H 1 6.854 0.007 . . . . . . B 45 PHE HD1 . 31288 1 479 . 2 . 2 24 24 PHE HD2 H 1 6.854 0.006 . . . . . . B 45 PHE HD2 . 31288 1 480 . 2 . 2 24 24 PHE HE1 H 1 7.052 0.004 . . . . . . B 45 PHE HE1 . 31288 1 481 . 2 . 2 24 24 PHE HE2 H 1 7.053 0.004 . . . . . . B 45 PHE HE2 . 31288 1 482 . 2 . 2 24 24 PHE HZ H 1 7.098 0.004 . 1 . . . . B 45 PHE HZ . 31288 1 483 . 2 . 2 24 24 PHE CA C 13 56.772 0.000 . 1 . . . . B 45 PHE CA . 31288 1 484 . 2 . 2 24 24 PHE CB C 13 40.820 0.003 . 1 . . . . B 45 PHE CB . 31288 1 485 . 2 . 2 24 24 PHE CD1 C 13 132.287 0.000 . . . . . . B 45 PHE CD1 . 31288 1 486 . 2 . 2 24 24 PHE CD2 C 13 132.287 0.000 . . . . . . B 45 PHE CD2 . 31288 1 487 . 2 . 2 24 24 PHE CE1 C 13 130.900 0.000 . . . . . . B 45 PHE CE1 . 31288 1 488 . 2 . 2 24 24 PHE CE2 C 13 130.900 0.000 . . . . . . B 45 PHE CE2 . 31288 1 489 . 2 . 2 24 24 PHE CZ C 13 129.811 0.000 . 1 . . . . B 45 PHE CZ . 31288 1 490 . 2 . 2 24 24 PHE N N 15 115.880 0.000 . 1 . . . . B 45 PHE N . 31288 1 491 . 2 . 2 25 25 PHE H H 1 8.381 0.002 . 1 . . . . B 46 PHE H . 31288 1 492 . 2 . 2 25 25 PHE HA H 1 4.676 0.005 . 1 . . . . B 46 PHE HA . 31288 1 493 . 2 . 2 25 25 PHE HB2 H 1 3.046 0.008 . . . . . . B 46 PHE HB2 . 31288 1 494 . 2 . 2 25 25 PHE HB3 H 1 3.195 0.005 . . . . . . B 46 PHE HB3 . 31288 1 495 . 2 . 2 25 25 PHE HD1 H 1 7.214 0.006 . . . . . . B 46 PHE HD1 . 31288 1 496 . 2 . 2 25 25 PHE HD2 H 1 7.214 0.005 . . . . . . B 46 PHE HD2 . 31288 1 497 . 2 . 2 25 25 PHE HE1 H 1 7.293 0.003 . . . . . . B 46 PHE HE1 . 31288 1 498 . 2 . 2 25 25 PHE HE2 H 1 7.294 0.002 . . . . . . B 46 PHE HE2 . 31288 1 499 . 2 . 2 25 25 PHE HZ H 1 7.257 0.001 . 1 . . . . B 46 PHE HZ . 31288 1 500 . 2 . 2 25 25 PHE CA C 13 56.839 0.000 . 1 . . . . B 46 PHE CA . 31288 1 501 . 2 . 2 25 25 PHE CB C 13 40.182 0.001 . 1 . . . . B 46 PHE CB . 31288 1 502 . 2 . 2 25 25 PHE CD1 C 13 131.960 0.000 . . . . . . B 46 PHE CD1 . 31288 1 503 . 2 . 2 25 25 PHE CD2 C 13 131.960 0.000 . . . . . . B 46 PHE CD2 . 31288 1 504 . 2 . 2 25 25 PHE CE1 C 13 131.227 0.000 . . . . . . B 46 PHE CE1 . 31288 1 505 . 2 . 2 25 25 PHE CE2 C 13 131.227 0.000 . . . . . . B 46 PHE CE2 . 31288 1 506 . 2 . 2 25 25 PHE CZ C 13 129.670 0.000 . 1 . . . . B 46 PHE CZ . 31288 1 507 . 2 . 2 25 25 PHE N N 15 119.291 0.000 . 1 . . . . B 46 PHE N . 31288 1 508 . 2 . 2 26 26 TYR H H 1 8.128 0.002 . 1 . . . . B 47 TYR H . 31288 1 509 . 2 . 2 26 26 TYR HA H 1 4.676 0.005 . 1 . . . . B 47 TYR HA . 31288 1 510 . 2 . 2 26 26 TYR HB2 H 1 3.003 0.005 . 2 . . . . B 47 TYR HB2 . 31288 1 511 . 2 . 2 26 26 TYR HB3 H 1 3.003 0.005 . 2 . . . . B 47 TYR HB3 . 31288 1 512 . 2 . 2 26 26 TYR HD1 H 1 7.057 0.003 . . . . . . B 47 TYR HD1 . 31288 1 513 . 2 . 2 26 26 TYR HD2 H 1 7.057 0.004 . . . . . . B 47 TYR HD2 . 31288 1 514 . 2 . 2 26 26 TYR HE1 H 1 6.773 0.003 . . . . . . B 47 TYR HE1 . 31288 1 515 . 2 . 2 26 26 TYR HE2 H 1 6.775 0.002 . . . . . . B 47 TYR HE2 . 31288 1 516 . 2 . 2 26 26 TYR CA C 13 58.120 0.000 . 1 . . . . B 47 TYR CA . 31288 1 517 . 2 . 2 26 26 TYR CB C 13 39.131 0.000 . 1 . . . . B 47 TYR CB . 31288 1 518 . 2 . 2 26 26 TYR CD1 C 13 132.839 0.000 . . . . . . B 47 TYR CD1 . 31288 1 519 . 2 . 2 26 26 TYR CD2 C 13 132.839 0.000 . . . . . . B 47 TYR CD2 . 31288 1 520 . 2 . 2 26 26 TYR CE1 C 13 117.986 0.000 . . . . . . B 47 TYR CE1 . 31288 1 521 . 2 . 2 26 26 TYR CE2 C 13 117.986 0.000 . . . . . . B 47 TYR CE2 . 31288 1 522 . 2 . 2 26 26 TYR N N 15 119.824 0.000 . 1 . . . . B 47 TYR N . 31288 1 523 . 2 . 2 27 27 THR H H 1 7.853 0.002 . 1 . . . . B 48 THR H . 31288 1 524 . 2 . 2 27 27 THR HA H 1 4.658 0.005 . 1 . . . . B 48 THR HA . 31288 1 525 . 2 . 2 27 27 THR HB H 1 4.129 0.003 . 1 . . . . B 48 THR HB . 31288 1 526 . 2 . 2 27 27 THR HG21 H 1 1.233 0.004 . 1 . . . . B 48 THR HG21 . 31288 1 527 . 2 . 2 27 27 THR HG22 H 1 1.233 0.004 . 1 . . . . B 48 THR HG22 . 31288 1 528 . 2 . 2 27 27 THR HG23 H 1 1.233 0.004 . 1 . . . . B 48 THR HG23 . 31288 1 529 . 2 . 2 27 27 THR CA C 13 58.829 0.000 . 1 . . . . B 48 THR CA . 31288 1 530 . 2 . 2 27 27 THR CB C 13 69.972 0.000 . 1 . . . . B 48 THR CB . 31288 1 531 . 2 . 2 27 27 THR CG2 C 13 21.196 0.000 . 1 . . . . B 48 THR CG2 . 31288 1 532 . 2 . 2 27 27 THR N N 15 117.691 0.000 . 1 . . . . B 48 THR N . 31288 1 533 . 2 . 2 28 28 PRO HA H 1 4.299 0.005 . 1 . . . . B 49 PRO HA . 31288 1 534 . 2 . 2 28 28 PRO HB2 H 1 1.945 0.009 . . . . . . B 49 PRO HB2 . 31288 1 535 . 2 . 2 28 28 PRO HB3 H 1 2.191 0.006 . . . . . . B 49 PRO HB3 . 31288 1 536 . 2 . 2 28 28 PRO HG2 H 1 1.912 0.004 . . . . . . B 49 PRO HG2 . 31288 1 537 . 2 . 2 28 28 PRO HG3 H 1 2.011 0.001 . . . . . . B 49 PRO HG3 . 31288 1 538 . 2 . 2 28 28 PRO HD2 H 1 3.696 0.006 . 2 . . . . B 49 PRO HD2 . 31288 1 539 . 2 . 2 28 28 PRO HD3 H 1 3.696 0.006 . 2 . . . . B 49 PRO HD3 . 31288 1 540 . 2 . 2 28 28 PRO CA C 13 62.986 0.000 . 1 . . . . B 49 PRO CA . 31288 1 541 . 2 . 2 28 28 PRO CB C 13 32.046 0.000 . 1 . . . . B 49 PRO CB . 31288 1 542 . 2 . 2 28 28 PRO CG C 13 27.281 0.017 . 1 . . . . B 49 PRO CG . 31288 1 543 . 2 . 2 28 28 PRO CD C 13 50.839 0.000 . 1 . . . . B 49 PRO CD . 31288 1 544 . 2 . 2 29 29 LYS H H 1 8.321 0.002 . 1 . . . . B 50 LYS H . 31288 1 545 . 2 . 2 29 29 LYS HA H 1 4.318 0.004 . 1 . . . . B 50 LYS HA . 31288 1 546 . 2 . 2 29 29 LYS HB2 H 1 1.764 0.003 . . . . . . B 50 LYS HB2 . 31288 1 547 . 2 . 2 29 29 LYS HB3 H 1 1.851 0.003 . . . . . . B 50 LYS HB3 . 31288 1 548 . 2 . 2 29 29 LYS HG2 H 1 1.429 0.004 . . . . . . B 50 LYS HG2 . 31288 1 549 . 2 . 2 29 29 LYS HG3 H 1 1.469 0.003 . . . . . . B 50 LYS HG3 . 31288 1 550 . 2 . 2 29 29 LYS HD2 H 1 1.678 0.006 . 2 . . . . B 50 LYS HD2 . 31288 1 551 . 2 . 2 29 29 LYS HD3 H 1 1.678 0.006 . 2 . . . . B 50 LYS HD3 . 31288 1 552 . 2 . 2 29 29 LYS HE2 H 1 2.969 0.005 . 2 . . . . B 50 LYS HE2 . 31288 1 553 . 2 . 2 29 29 LYS HE3 H 1 2.969 0.005 . 2 . . . . B 50 LYS HE3 . 31288 1 554 . 2 . 2 29 29 LYS CA C 13 56.294 0.000 . 1 . . . . B 50 LYS CA . 31288 1 555 . 2 . 2 29 29 LYS CB C 13 32.871 0.016 . 1 . . . . B 50 LYS CB . 31288 1 556 . 2 . 2 29 29 LYS CG C 13 24.849 0.000 . 1 . . . . B 50 LYS CG . 31288 1 557 . 2 . 2 29 29 LYS CD C 13 28.876 0.000 . 1 . . . . B 50 LYS CD . 31288 1 558 . 2 . 2 29 29 LYS CE C 13 41.840 0.000 . 1 . . . . B 50 LYS CE . 31288 1 559 . 2 . 2 29 29 LYS N N 15 120.916 0.000 . 1 . . . . B 50 LYS N . 31288 1 560 . 2 . 2 30 30 THR H H 1 8.042 0.002 . 1 . . . . B 51 THR H . 31288 1 561 . 2 . 2 30 30 THR HA H 1 4.325 0.002 . 1 . . . . B 51 THR HA . 31288 1 562 . 2 . 2 30 30 THR HB H 1 4.196 0.005 . 1 . . . . B 51 THR HB . 31288 1 563 . 2 . 2 30 30 THR HG21 H 1 1.210 0.003 . 1 . . . . B 51 THR HG21 . 31288 1 564 . 2 . 2 30 30 THR HG22 H 1 1.210 0.003 . 1 . . . . B 51 THR HG22 . 31288 1 565 . 2 . 2 30 30 THR HG23 H 1 1.210 0.003 . 1 . . . . B 51 THR HG23 . 31288 1 566 . 2 . 2 30 30 THR CA C 13 61.635 0.000 . 1 . . . . B 51 THR CA . 31288 1 567 . 2 . 2 30 30 THR CB C 13 69.778 0.000 . 1 . . . . B 51 THR CB . 31288 1 568 . 2 . 2 30 30 THR CG2 C 13 21.482 0.000 . 1 . . . . B 51 THR CG2 . 31288 1 569 . 2 . 2 30 30 THR N N 15 114.698 0.000 . 1 . . . . B 51 THR N . 31288 1 570 . 2 . 2 31 31 ARG H H 1 8.314 0.003 . 1 . . . . B 52 ARG H . 31288 1 571 . 2 . 2 31 31 ARG HA H 1 4.401 0.002 . 1 . . . . B 52 ARG HA . 31288 1 572 . 2 . 2 31 31 ARG HB2 H 1 1.779 0.002 . . . . . . B 52 ARG HB2 . 31288 1 573 . 2 . 2 31 31 ARG HB3 H 1 1.901 0.000 . . . . . . B 52 ARG HB3 . 31288 1 574 . 2 . 2 31 31 ARG HG2 H 1 1.771 0.002 . . . . . . B 52 ARG HG2 . 31288 1 575 . 2 . 2 31 31 ARG HG3 H 1 1.661 0.005 . . . . . . B 52 ARG HG3 . 31288 1 576 . 2 . 2 31 31 ARG HD2 H 1 3.211 0.002 . 2 . . . . B 52 ARG HD2 . 31288 1 577 . 2 . 2 31 31 ARG HD3 H 1 3.211 0.002 . 2 . . . . B 52 ARG HD3 . 31288 1 578 . 2 . 2 31 31 ARG HE H 1 7.200 0.002 . 1 . . . . B 52 ARG HE . 31288 1 579 . 2 . 2 31 31 ARG CA C 13 55.813 0.000 . 1 . . . . B 52 ARG CA . 31288 1 580 . 2 . 2 31 31 ARG CB C 13 30.900 0.014 . 1 . . . . B 52 ARG CB . 31288 1 581 . 2 . 2 31 31 ARG CG C 13 26.984 0.000 . 1 . . . . B 52 ARG CG . 31288 1 582 . 2 . 2 31 31 ARG CD C 13 43.077 0.000 . 1 . . . . B 52 ARG CD . 31288 1 583 . 2 . 2 31 31 ARG N N 15 123.502 0.000 . 1 . . . . B 52 ARG N . 31288 1 584 . 2 . 2 31 31 ARG NE N 15 84.469 0.000 . 1 . . . . B 52 ARG NE . 31288 1 585 . 2 . 2 32 32 ARG H H 1 8.351 0.002 . 1 . . . . B 53 ARG H . 31288 1 586 . 2 . 2 32 32 ARG HA H 1 4.368 0.005 . 1 . . . . B 53 ARG HA . 31288 1 587 . 2 . 2 32 32 ARG HB2 H 1 1.777 0.000 . . . . . . B 53 ARG HB2 . 31288 1 588 . 2 . 2 32 32 ARG HB3 H 1 1.937 0.002 . . . . . . B 53 ARG HB3 . 31288 1 589 . 2 . 2 32 32 ARG HG2 H 1 1.772 0.002 . . . . . . B 53 ARG HG2 . 31288 1 590 . 2 . 2 32 32 ARG HG3 H 1 1.651 0.003 . . . . . . B 53 ARG HG3 . 31288 1 591 . 2 . 2 32 32 ARG HD2 H 1 3.205 0.001 . 2 . . . . B 53 ARG HD2 . 31288 1 592 . 2 . 2 32 32 ARG HD3 H 1 3.205 0.001 . 2 . . . . B 53 ARG HD3 . 31288 1 593 . 2 . 2 32 32 ARG HE H 1 7.179 0.001 . 1 . . . . B 53 ARG HE . 31288 1 594 . 2 . 2 32 32 ARG CA C 13 55.465 0.000 . 1 . . . . B 53 ARG CA . 31288 1 595 . 2 . 2 32 32 ARG CB C 13 30.782 0.007 . 1 . . . . B 53 ARG CB . 31288 1 596 . 2 . 2 32 32 ARG CG C 13 27.106 0.000 . 1 . . . . B 53 ARG CG . 31288 1 597 . 2 . 2 32 32 ARG CD C 13 43.259 0.000 . 1 . . . . B 53 ARG CD . 31288 1 598 . 2 . 2 32 32 ARG N N 15 124.219 0.000 . 1 . . . . B 53 ARG N . 31288 1 599 . 2 . 2 32 32 ARG NE N 15 84.469 0.000 . 1 . . . . B 53 ARG NE . 31288 1 stop_ save_