data_36271 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36271 _Entry.Title ; Solution structure of bovine insulin amyloid intermediate-2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-14 _Entry.Accession_date 2020-08-20 _Entry.Last_release_date 2020-08-20 _Entry.Original_release_date 2020-08-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36271 stop_ 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 B. Ratha B. N. . . 36271 2 R. Kar R. K. . . 36271 3 J. Brender J. B. . . 36271 4 A. Bhunia A. . . . 36271 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AMYLOID . 36271 HORMONE . 36271 diabetes . 36271 insulin . 36271 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36271 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 308 36271 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 . . 2025-09-15 . original BMRB . 36271 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36269 'Solution structure of Zn free Bovine Pancreatic Insulin in 20% acetic acid-d4 (pH 1.9)' 36271 BMRB 36270 'Solution structure of bovine insulin amyloid intermediate-1' 36271 PDB 6KHA 'BMRB Entry Tracking System' 36271 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36271 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32683793 _Citation.DOI 10.1002/prot.25983 _Citation.Full_citation . _Citation.Title ; High-resolution structure of a partially folded insulin aggregation intermediate. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 88 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0887-3585 _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 1648 _Citation.Page_last 1659 _Citation.Year 2020 _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 Bhisma Ratha B. N. . . 36271 1 2 Rajiv Kar R. K. . . 36271 1 3 Jeffrey Brender J. R. . . 36271 1 4 Ranit Pariary R. . . . 36271 1 5 Bankanidhi Sahoo B. . . . 36271 1 6 Sujan Kalita S. . . . 36271 1 7 Anirban Bhunia A. . . . 36271 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36271 _Assembly.ID 1 _Assembly.Name 'Insulin A chain, Insulin B chain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'all disulfide bound' _Assembly.Molecular_mass 5743.572 _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36271 1 2 entity_2 2 $entity_2 B B yes . . . . . . 36271 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 sing . 1 entity_1 1 CYS 6 6 SG . 1 entity_1 1 CYS 11 11 SG . . A 6 CYS SG . . A 11 CYS SG 36271 1 2 disulfide sing . 1 entity_1 1 CYS 7 7 SG . 2 entity_2 2 CYS 7 7 SG . . A 7 CYS SG . . B 7 CYS SG 36271 1 3 disulfide sing . 1 entity_1 1 CYS 20 20 SG . 2 entity_2 2 CYS 19 19 SG . . A 20 CYS SG . . B 19 CYS SG 36271 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 . CYS 6 6 HG A 6 CYS HG 36271 1 2 . 1 . CYS 11 11 HG A 11 CYS HG 36271 1 3 . 1 . CYS 7 7 HG A 7 CYS HG 36271 1 4 . 2 . CYS 7 7 HG B 7 CYS HG 36271 1 5 . 1 . CYS 20 20 HG A 20 CYS HG 36271 1 6 . 2 . CYS 19 19 HG B 19 CYS HG 36271 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 GLY 1 . A 1 GLY . start no . 36271 1 . 1 1 10 VAL 10 . A 10 VAL . middle . . 36271 1 . 1 1 11 CYS 11 . A 11 CYS . middle . . 36271 1 . 1 1 12 SER 12 . A 12 SER . middle . . 36271 1 . 1 1 13 LEU 13 . A 13 LEU . middle . . 36271 1 . 1 1 14 TYR 14 . A 14 TYR . middle . . 36271 1 . 1 1 15 GLN 15 . A 15 GLN . middle . . 36271 1 . 1 1 16 LEU 16 . A 16 LEU . middle . . 36271 1 . 1 1 17 GLU 17 . A 17 GLU . middle . . 36271 1 . 1 1 18 ASN 18 . A 18 ASN . middle . . 36271 1 . 1 1 19 TYR 19 . A 19 TYR . middle . . 36271 1 . 1 1 2 ILE 2 . A 2 ILE . middle yes . 36271 1 . 1 1 20 CYS 20 . A 20 CYS . middle . . 36271 1 . 1 1 21 ASN 21 . A 21 ASN . end . . 36271 1 . 1 1 3 VAL 3 . A 3 VAL . middle . . 36271 1 . 1 1 4 GLU 4 . A 4 GLU . middle . . 36271 1 . 1 1 5 GLN 5 . A 5 GLN . middle . . 36271 1 . 1 1 6 CYS 6 . A 6 CYS . middle . . 36271 1 . 1 1 7 CYS 7 . A 7 CYS . middle . . 36271 1 . 1 1 8 ALA 8 . A 8 ALA . middle . . 36271 1 . 1 1 9 SER 9 . A 9 SER . middle . . 36271 1 . 2 2 1 PHE 1 . B 1 PHE . start . . 36271 1 . 2 2 10 HIS 10 . B 10 HIS . middle . . 36271 1 . 2 2 11 LEU 11 . B 11 LEU . middle . . 36271 1 . 2 2 12 VAL 12 . B 12 VAL . middle . . 36271 1 . 2 2 13 GLU 13 . B 13 GLU . middle . . 36271 1 . 2 2 14 ALA 14 . B 14 ALA . middle . . 36271 1 . 2 2 15 LEU 15 . B 15 LEU . middle . . 36271 1 . 2 2 16 TYR 16 . B 16 TYR . middle . . 36271 1 . 2 2 17 LEU 17 . B 17 LEU . middle . . 36271 1 . 2 2 18 VAL 18 . B 18 VAL . middle . . 36271 1 . 2 2 19 CYS 19 . B 19 CYS . middle . . 36271 1 . 2 2 2 VAL 2 . B 2 VAL . middle . . 36271 1 . 2 2 20 GLY 20 . B 20 GLY . middle no . 36271 1 . 2 2 21 GLU 21 . B 21 GLU . middle . . 36271 1 . 2 2 22 ARG 22 . B 22 ARG . middle . . 36271 1 . 2 2 23 GLY 23 . B 23 GLY . middle no . 36271 1 . 2 2 24 PHE 24 . B 24 PHE . middle . . 36271 1 . 2 2 25 PHE 25 . B 25 PHE . middle . . 36271 1 . 2 2 26 TYR 26 . B 26 TYR . middle . . 36271 1 . 2 2 27 THR 27 . B 27 THR . middle . . 36271 1 . 2 2 28 PRO 28 . B 28 PRO . middle no . 36271 1 . 2 2 29 LYS 29 . B 29 LYS . middle . . 36271 1 . 2 2 3 ASN 3 . B 3 ASN . middle . . 36271 1 . 2 2 30 ALA 30 . B 30 ALA . end . . 36271 1 . 2 2 4 GLN 4 . B 4 GLN . middle . . 36271 1 . 2 2 5 HIS 5 . B 5 HIS . middle . . 36271 1 . 2 2 6 LEU 6 . B 6 LEU . middle . . 36271 1 . 2 2 7 CYS 7 . B 7 CYS . middle . . 36271 1 . 2 2 8 GLY 8 . B 8 GLY . middle no . 36271 1 . 2 2 9 SER 9 . B 9 SER . middle . . 36271 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36271 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Insulin A chain' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; GIVEQCCASVCSLYQLENYC N ; _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 nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2339.645 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 36271 1 2 2 ILE . 36271 1 3 3 VAL . 36271 1 4 4 GLU . 36271 1 5 5 GLN . 36271 1 6 6 CYS . 36271 1 7 7 CYS . 36271 1 8 8 ALA . 36271 1 9 9 SER . 36271 1 10 10 VAL . 36271 1 11 11 CYS . 36271 1 12 12 SER . 36271 1 13 13 LEU . 36271 1 14 14 TYR . 36271 1 15 15 GLN . 36271 1 16 16 LEU . 36271 1 17 17 GLU . 36271 1 18 18 ASN . 36271 1 19 19 TYR . 36271 1 20 20 CYS . 36271 1 21 21 ASN . 36271 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 36271 1 . ILE 2 2 36271 1 . VAL 3 3 36271 1 . GLU 4 4 36271 1 . GLN 5 5 36271 1 . CYS 6 6 36271 1 . CYS 7 7 36271 1 . ALA 8 8 36271 1 . SER 9 9 36271 1 . VAL 10 10 36271 1 . CYS 11 11 36271 1 . SER 12 12 36271 1 . LEU 13 13 36271 1 . TYR 14 14 36271 1 . GLN 15 15 36271 1 . LEU 16 16 36271 1 . GLU 17 17 36271 1 . ASN 18 18 36271 1 . TYR 19 19 36271 1 . CYS 20 20 36271 1 . ASN 21 21 36271 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 36271 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'Insulin B chain' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ERGFFYTPKA ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3403.927 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 PHE . 36271 2 2 2 VAL . 36271 2 3 3 ASN . 36271 2 4 4 GLN . 36271 2 5 5 HIS . 36271 2 6 6 LEU . 36271 2 7 7 CYS . 36271 2 8 8 GLY . 36271 2 9 9 SER . 36271 2 10 10 HIS . 36271 2 11 11 LEU . 36271 2 12 12 VAL . 36271 2 13 13 GLU . 36271 2 14 14 ALA . 36271 2 15 15 LEU . 36271 2 16 16 TYR . 36271 2 17 17 LEU . 36271 2 18 18 VAL . 36271 2 19 19 CYS . 36271 2 20 20 GLY . 36271 2 21 21 GLU . 36271 2 22 22 ARG . 36271 2 23 23 GLY . 36271 2 24 24 PHE . 36271 2 25 25 PHE . 36271 2 26 26 TYR . 36271 2 27 27 THR . 36271 2 28 28 PRO . 36271 2 29 29 LYS . 36271 2 30 30 ALA . 36271 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 36271 2 . VAL 2 2 36271 2 . ASN 3 3 36271 2 . GLN 4 4 36271 2 . HIS 5 5 36271 2 . LEU 6 6 36271 2 . CYS 7 7 36271 2 . GLY 8 8 36271 2 . SER 9 9 36271 2 . HIS 10 10 36271 2 . LEU 11 11 36271 2 . VAL 12 12 36271 2 . GLU 13 13 36271 2 . ALA 14 14 36271 2 . LEU 15 15 36271 2 . TYR 16 16 36271 2 . LEU 17 17 36271 2 . VAL 18 18 36271 2 . CYS 19 19 36271 2 . GLY 20 20 36271 2 . GLU 21 21 36271 2 . ARG 22 22 36271 2 . GLY 23 23 36271 2 . PHE 24 24 36271 2 . PHE 25 25 36271 2 . TYR 26 26 36271 2 . THR 27 27 36271 2 . PRO 28 28 36271 2 . LYS 29 29 36271 2 . ALA 30 30 36271 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 36271 _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 . 9913 organism . 'Bos taurus' bovine . . . Metazoa Bos taurus . . . . . . . . . . . . . 36271 1 2 2 $entity_2 . 9913 organism . 'Bos taurus' bovine . . . Metazoa Bos taurus . . . . . . . . . . . . . 36271 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_BPI_38H _Sample.Sf_category sample _Sample.Sf_framecode BPI_38H _Sample.Entry_ID 36271 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '350 uM NONE BOVINE INSULIN, 20% ACETIC ACID D4' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20% ACETIC ACID D4' _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 'BOVINE INSULIN' 'natural abundance' 1 $assembly 1 $entity_1 . peptide 350 . . uM . . . . 36271 1 2 'ACETIC ACID D4' 'natural abundance' . . . . . solvent 20 . . % . . . . 36271 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36271 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details BPI_38H 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 1.9 . pH 36271 1 pressure 1 . atm 36271 1 temperature 298 . K 36271 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36271 _Software.ID 1 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36271 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36271 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36271 _Software.ID 2 _Software.Type . _Software.Name Amber _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 36271 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36271 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36271 _Software.ID 3 _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 . . 36271 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36271 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36271 _Software.ID 4 _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 . . 36271 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36271 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36271 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Bose Institute, Kolkata' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36271 _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 III' . 700 . . . 36271 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36271 _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-1H NOESY' . . . . . . . . . . . . . 1 $BPI_38H isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36271 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $BPI_38H isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36271 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 36271 _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 H 1 acetate 'methyl carbons' . . . . ppm 2.03 internal direct 1.0 . . . . . 36271 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 36271 _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-1H NOESY' 1 $BPI_38H isotropic 36271 1 2 '2D 1H-1H TOCSY' 1 $BPI_38H isotropic 36271 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 4.04 0 . 2 . . . . A 1 GLY HA2 . 36271 1 2 . 1 . 1 1 1 GLY HA3 H 1 4.04 0 . 2 . . . . A 1 GLY HA3 . 36271 1 3 . 1 . 1 2 2 ILE H H 1 8.53 0.002 . 1 . . . . A 2 ILE H . 36271 1 4 . 1 . 1 2 2 ILE HA H 1 4.019 0.002 . 1 . . . . A 2 ILE HA . 36271 1 5 . 1 . 1 2 2 ILE HB H 1 1.165 0.002 . 1 . . . . A 2 ILE HB . 36271 1 6 . 1 . 1 2 2 ILE HG12 H 1 0.734 0.014 . 2 . . . . A 2 ILE HG12 . 36271 1 7 . 1 . 1 2 2 ILE HG13 H 1 0.734 0.014 . 2 . . . . A 2 ILE HG13 . 36271 1 8 . 1 . 1 2 2 ILE HD11 H 1 0.617 0.008 . 1 . . . . A 2 ILE HD11 . 36271 1 9 . 1 . 1 2 2 ILE HD12 H 1 0.617 0.008 . 1 . . . . A 2 ILE HD12 . 36271 1 10 . 1 . 1 2 2 ILE HD13 H 1 0.617 0.008 . 1 . . . . A 2 ILE HD13 . 36271 1 11 . 1 . 1 3 3 VAL H H 1 8.127 0.02 . 1 . . . . A 3 VAL H . 36271 1 12 . 1 . 1 3 3 VAL HA H 1 3.648 0.003 . 1 . . . . A 3 VAL HA . 36271 1 13 . 1 . 1 3 3 VAL HB H 1 1.927 0.001 . 1 . . . . A 3 VAL HB . 36271 1 14 . 1 . 1 3 3 VAL HG11 H 1 0.895 0.008 . 2 . . . . A 3 VAL HG11 . 36271 1 15 . 1 . 1 3 3 VAL HG12 H 1 0.895 0.008 . 2 . . . . A 3 VAL HG12 . 36271 1 16 . 1 . 1 3 3 VAL HG13 H 1 0.895 0.008 . 2 . . . . A 3 VAL HG13 . 36271 1 17 . 1 . 1 4 4 GLU H H 1 8.159 0.002 . 1 . . . . A 4 GLU H . 36271 1 18 . 1 . 1 4 4 GLU HA H 1 4.172 0.002 . 1 . . . . A 4 GLU HA . 36271 1 19 . 1 . 1 4 4 GLU HB2 H 1 2.073 0.009 . 1 . . . . A 4 GLU HB2 . 36271 1 20 . 1 . 1 4 4 GLU HB3 H 1 2.073 0.009 . 1 . . . . A 4 GLU HB3 . 36271 1 21 . 1 . 1 4 4 GLU HG2 H 1 2.447 0.009 . 2 . . . . A 4 GLU HG2 . 36271 1 22 . 1 . 1 4 4 GLU HG3 H 1 2.447 0.009 . 2 . . . . A 4 GLU HG3 . 36271 1 23 . 1 . 1 5 5 GLN H H 1 8.36 0.002 . 1 . . . . A 5 GLN H . 36271 1 24 . 1 . 1 5 5 GLN HA H 1 4.043 0.007 . 1 . . . . A 5 GLN HA . 36271 1 25 . 1 . 1 5 5 GLN HB2 H 1 2.098 0.002 . 2 . . . . A 5 GLN HB2 . 36271 1 26 . 1 . 1 5 5 GLN HB3 H 1 2.098 0.002 . 2 . . . . A 5 GLN HB3 . 36271 1 27 . 1 . 1 5 5 GLN HG2 H 1 2.378 0.004 . 2 . . . . A 5 GLN HG2 . 36271 1 28 . 1 . 1 5 5 GLN HG3 H 1 2.378 0.004 . 2 . . . . A 5 GLN HG3 . 36271 1 29 . 1 . 1 6 6 CYS H H 1 8.273 0.022 . 1 . . . . A 6 CYS H . 36271 1 30 . 1 . 1 6 6 CYS HA H 1 4.859 0.003 . 1 . . . . A 6 CYS HA . 36271 1 31 . 1 . 1 6 6 CYS HB2 H 1 2.914 0.002 . 2 . . . . A 6 CYS HB2 . 36271 1 32 . 1 . 1 6 6 CYS HB3 H 1 2.914 0.002 . 2 . . . . A 6 CYS HB3 . 36271 1 33 . 1 . 1 7 7 CYS H H 1 8.212 0.014 . 1 . . . . A 7 CYS H . 36271 1 34 . 1 . 1 7 7 CYS HA H 1 4.798 0.004 . 1 . . . . A 7 CYS HA . 36271 1 35 . 1 . 1 7 7 CYS HB2 H 1 2.883 0.023 . 1 . . . . A 7 CYS HB2 . 36271 1 36 . 1 . 1 7 7 CYS HB3 H 1 3.097 0.023 . 1 . . . . A 7 CYS HB3 . 36271 1 37 . 1 . 1 8 8 ALA H H 1 8.273 0 . 1 . . . . A 8 ALA H . 36271 1 38 . 1 . 1 8 8 ALA HA H 1 4.267 0.001 . 1 . . . . A 8 ALA HA . 36271 1 39 . 1 . 1 8 8 ALA HB1 H 1 1.387 0.004 . 1 . . . . A 8 ALA HB1 . 36271 1 40 . 1 . 1 8 8 ALA HB2 H 1 1.387 0.004 . 1 . . . . A 8 ALA HB2 . 36271 1 41 . 1 . 1 8 8 ALA HB3 H 1 1.387 0.004 . 1 . . . . A 8 ALA HB3 . 36271 1 42 . 1 . 1 9 9 SER H H 1 7.84 0.04 . 1 . . . . A 9 SER H . 36271 1 43 . 1 . 1 9 9 SER HA H 1 4.698 0.03 . 1 . . . . A 9 SER HA . 36271 1 44 . 1 . 1 9 9 SER HB2 H 1 3.878 0.002 . 2 . . . . A 9 SER HB2 . 36271 1 45 . 1 . 1 9 9 SER HB3 H 1 3.878 0.003 . 2 . . . . A 9 SER HB3 . 36271 1 46 . 1 . 1 10 10 VAL H H 1 7.854 0.02 . 1 . . . . A 10 VAL H . 36271 1 47 . 1 . 1 10 10 VAL HA H 1 4.32 0.003 . 1 . . . . A 10 VAL HA . 36271 1 48 . 1 . 1 10 10 VAL HB H 1 1.758 0.001 . 1 . . . . A 10 VAL HB . 36271 1 49 . 1 . 1 10 10 VAL HG11 H 1 0.478 0.008 . 2 . . . . A 10 VAL HG11 . 36271 1 50 . 1 . 1 10 10 VAL HG12 H 1 0.478 0.008 . 2 . . . . A 10 VAL HG12 . 36271 1 51 . 1 . 1 10 10 VAL HG13 H 1 0.478 0.008 . 2 . . . . A 10 VAL HG13 . 36271 1 52 . 1 . 1 10 10 VAL HG21 H 1 0.62 0.008 . 2 . . . . A 10 VAL HG21 . 36271 1 53 . 1 . 1 10 10 VAL HG22 H 1 0.62 0.008 . 2 . . . . A 10 VAL HG22 . 36271 1 54 . 1 . 1 10 10 VAL HG23 H 1 0.62 0.008 . 2 . . . . A 10 VAL HG23 . 36271 1 55 . 1 . 1 11 11 CYS H H 1 9.623 0.002 . 1 . . . . A 11 CYS H . 36271 1 56 . 1 . 1 11 11 CYS HA H 1 4.317 0.012 . 1 . . . . A 11 CYS HA . 36271 1 57 . 1 . 1 12 12 SER H H 1 8.784 0.022 . 1 . . . . A 12 SER H . 36271 1 58 . 1 . 1 12 12 SER HA H 1 4.585 0.005 . 1 . . . . A 12 SER HA . 36271 1 59 . 1 . 1 12 12 SER HB2 H 1 4.276 0.002 . 1 . . . . A 12 SER HB2 . 36271 1 60 . 1 . 1 12 12 SER HB3 H 1 3.978 0.001 . 1 . . . . A 12 SER HB3 . 36271 1 61 . 1 . 1 13 13 LEU H H 1 8.62 0.002 . 1 . . . . A 13 LEU H . 36271 1 62 . 1 . 1 13 13 LEU HA H 1 3.859 0.01 . 1 . . . . A 13 LEU HA . 36271 1 63 . 1 . 1 13 13 LEU HB2 H 1 1.362 0.004 . 1 . . . . A 13 LEU HB2 . 36271 1 64 . 1 . 1 13 13 LEU HB3 H 1 1.362 0.004 . 1 . . . . A 13 LEU HB3 . 36271 1 65 . 1 . 1 13 13 LEU HG H 1 1.308 0.003 . 1 . . . . A 13 LEU HG . 36271 1 66 . 1 . 1 13 13 LEU HD11 H 1 0.792 0.02 . 2 . . . . A 13 LEU HD11 . 36271 1 67 . 1 . 1 13 13 LEU HD12 H 1 0.792 0.02 . 2 . . . . A 13 LEU HD12 . 36271 1 68 . 1 . 1 13 13 LEU HD13 H 1 0.792 0.02 . 2 . . . . A 13 LEU HD13 . 36271 1 69 . 1 . 1 13 13 LEU HD21 H 1 0.722 0.02 . 2 . . . . A 13 LEU HD21 . 36271 1 70 . 1 . 1 13 13 LEU HD22 H 1 0.722 0.02 . 2 . . . . A 13 LEU HD22 . 36271 1 71 . 1 . 1 13 13 LEU HD23 H 1 0.722 0.02 . 2 . . . . A 13 LEU HD23 . 36271 1 72 . 1 . 1 14 14 TYR H H 1 7.523 0.025 . 1 . . . . A 14 TYR H . 36271 1 73 . 1 . 1 14 14 TYR HA H 1 4.145 0.002 . 1 . . . . A 14 TYR HA . 36271 1 74 . 1 . 1 14 14 TYR HB2 H 1 2.965 0.002 . 1 . . . . A 14 TYR HB2 . 36271 1 75 . 1 . 1 14 14 TYR HB3 H 1 2.896 0.002 . 1 . . . . A 14 TYR HB3 . 36271 1 76 . 1 . 1 14 14 TYR HD1 H 1 7.033 0.002 . 3 . . . . A 14 TYR HD1 . 36271 1 77 . 1 . 1 14 14 TYR HD2 H 1 7.033 0.002 . 3 . . . . A 14 TYR HD2 . 36271 1 78 . 1 . 1 14 14 TYR HE1 H 1 6.814 0.002 . 3 . . . . A 14 TYR HE1 . 36271 1 79 . 1 . 1 14 14 TYR HE2 H 1 6.814 0.002 . 3 . . . . A 14 TYR HE2 . 36271 1 80 . 1 . 1 15 15 GLN H H 1 7.555 0.042 . 1 . . . . A 15 GLN H . 36271 1 81 . 1 . 1 15 15 GLN HA H 1 3.976 0.005 . 1 . . . . A 15 GLN HA . 36271 1 82 . 1 . 1 15 15 GLN HB2 H 1 2.008 0.007 . 2 . . . . A 15 GLN HB2 . 36271 1 83 . 1 . 1 15 15 GLN HB3 H 1 2.008 0.007 . 2 . . . . A 15 GLN HB3 . 36271 1 84 . 1 . 1 15 15 GLN HG2 H 1 2.364 0.006 . 2 . . . . A 15 GLN HG2 . 36271 1 85 . 1 . 1 15 15 GLN HG3 H 1 2.364 0.006 . 2 . . . . A 15 GLN HG3 . 36271 1 86 . 1 . 1 15 15 GLN HE21 H 1 7.027 0.002 . 2 . . . . A 15 GLN HE21 . 36271 1 87 . 1 . 1 15 15 GLN HE22 H 1 7.498 0.002 . 2 . . . . A 15 GLN HE22 . 36271 1 88 . 1 . 1 16 16 LEU H H 1 8.076 0 . 1 . . . . A 16 LEU H . 36271 1 89 . 1 . 1 16 16 LEU HA H 1 4.208 0.024 . 1 . . . . A 16 LEU HA . 36271 1 90 . 1 . 1 16 16 LEU HB2 H 1 1.518 0.001 . 1 . . . . A 16 LEU HB2 . 36271 1 91 . 1 . 1 16 16 LEU HB3 H 1 1.897 0 . 1 . . . . A 16 LEU HB3 . 36271 1 92 . 1 . 1 16 16 LEU HG H 1 1.715 0 . 1 . . . . A 16 LEU HG . 36271 1 93 . 1 . 1 16 16 LEU HD11 H 1 0.792 0 . 2 . . . . A 16 LEU HD11 . 36271 1 94 . 1 . 1 16 16 LEU HD12 H 1 0.792 0 . 2 . . . . A 16 LEU HD12 . 36271 1 95 . 1 . 1 16 16 LEU HD13 H 1 0.792 0 . 2 . . . . A 16 LEU HD13 . 36271 1 96 . 1 . 1 16 16 LEU HD21 H 1 0.847 0 . 2 . . . . A 16 LEU HD21 . 36271 1 97 . 1 . 1 16 16 LEU HD22 H 1 0.847 0 . 2 . . . . A 16 LEU HD22 . 36271 1 98 . 1 . 1 16 16 LEU HD23 H 1 0.847 0 . 2 . . . . A 16 LEU HD23 . 36271 1 99 . 1 . 1 17 17 GLU H H 1 8.076 0.024 . 1 . . . . A 17 GLU H . 36271 1 100 . 1 . 1 17 17 GLU HA H 1 4.171 0.002 . 1 . . . . A 17 GLU HA . 36271 1 101 . 1 . 1 17 17 GLU HB2 H 1 2.084 0.001 . 2 . . . . A 17 GLU HB2 . 36271 1 102 . 1 . 1 17 17 GLU HB3 H 1 2.084 0.001 . 2 . . . . A 17 GLU HB3 . 36271 1 103 . 1 . 1 17 17 GLU HG2 H 1 2.554 0.002 . 1 . . . . A 17 GLU HG2 . 36271 1 104 . 1 . 1 17 17 GLU HG3 H 1 2.341 0.001 . 1 . . . . A 17 GLU HG3 . 36271 1 105 . 1 . 1 18 18 ASN H H 1 7.409 0.003 . 1 . . . . A 18 ASN H . 36271 1 106 . 1 . 1 18 18 ASN HA H 1 4.475 0.012 . 1 . . . . A 18 ASN HA . 36271 1 107 . 1 . 1 18 18 ASN HB2 H 1 2.519 0 . 2 . . . . A 18 ASN HB2 . 36271 1 108 . 1 . 1 18 18 ASN HB3 H 1 2.595 0 . 2 . . . . A 18 ASN HB3 . 36271 1 109 . 1 . 1 18 18 ASN HD21 H 1 6.53 0.004 . 2 . . . . A 18 ASN HD21 . 36271 1 110 . 1 . 1 18 18 ASN HD22 H 1 7.17 0.001 . 2 . . . . A 18 ASN HD22 . 36271 1 111 . 1 . 1 19 19 TYR H H 1 7.96 0.001 . 1 . . . . A 19 TYR H . 36271 1 112 . 1 . 1 19 19 TYR HA H 1 4.459 0.005 . 1 . . . . A 19 TYR HA . 36271 1 113 . 1 . 1 19 19 TYR HB2 H 1 3.343 0.005 . 2 . . . . A 19 TYR HB2 . 36271 1 114 . 1 . 1 19 19 TYR HB3 H 1 2.988 0.002 . 2 . . . . A 19 TYR HB3 . 36271 1 115 . 1 . 1 19 19 TYR HD1 H 1 7.349 0.012 . 3 . . . . A 19 TYR HD1 . 36271 1 116 . 1 . 1 19 19 TYR HD2 H 1 7.349 0.012 . 3 . . . . A 19 TYR HD2 . 36271 1 117 . 1 . 1 19 19 TYR HE1 H 1 6.745 0.001 . 3 . . . . A 19 TYR HE1 . 36271 1 118 . 1 . 1 19 19 TYR HE2 H 1 6.745 0.001 . 3 . . . . A 19 TYR HE2 . 36271 1 119 . 1 . 1 20 20 CYS H H 1 7.443 0.007 . 1 . . . . A 20 CYS H . 36271 1 120 . 1 . 1 20 20 CYS HA H 1 4.994 0.005 . 1 . . . . A 20 CYS HA . 36271 1 121 . 1 . 1 20 20 CYS HB2 H 1 2.861 0 . 1 . . . . A 20 CYS HB2 . 36271 1 122 . 1 . 1 20 20 CYS HB3 H 1 3.178 0 . 1 . . . . A 20 CYS HB3 . 36271 1 123 . 1 . 1 21 21 ASN H H 1 8.275 0.002 . 1 . . . . A 21 ASN H . 36271 1 124 . 1 . 1 21 21 ASN HA H 1 4.696 0.002 . 1 . . . . A 21 ASN HA . 36271 1 125 . 1 . 1 21 21 ASN HB2 H 1 3.103 0.004 . 1 . . . . A 21 ASN HB2 . 36271 1 126 . 1 . 1 21 21 ASN HB3 H 1 2.827 0.004 . 1 . . . . A 21 ASN HB3 . 36271 1 127 . 1 . 1 21 21 ASN HD21 H 1 7.501 0.004 . 1 . . . . A 21 ASN HD21 . 36271 1 128 . 2 . 2 1 1 PHE HA H 1 4.261 0.004 . 1 . . . . B 1 PHE HA . 36271 1 129 . 2 . 2 1 1 PHE HB2 H 1 3.147 0.004 . 1 . . . . B 1 PHE HB2 . 36271 1 130 . 2 . 2 1 1 PHE HB3 H 1 3.147 0.004 . 1 . . . . B 1 PHE HB3 . 36271 1 131 . 2 . 2 1 1 PHE HD1 H 1 7.2 0.002 . 3 . . . . B 1 PHE HD1 . 36271 1 132 . 2 . 2 1 1 PHE HD2 H 1 7.2 0.002 . 3 . . . . B 1 PHE HD2 . 36271 1 133 . 2 . 2 1 1 PHE HE1 H 1 7.333 0.002 . 3 . . . . B 1 PHE HE1 . 36271 1 134 . 2 . 2 1 1 PHE HE2 H 1 7.333 0.002 . 3 . . . . B 1 PHE HE2 . 36271 1 135 . 2 . 2 2 2 VAL H H 1 8.188 0.004 . 1 . . . . B 2 VAL H . 36271 1 136 . 2 . 2 2 2 VAL HA H 1 4.103 0.003 . 1 . . . . B 2 VAL HA . 36271 1 137 . 2 . 2 2 2 VAL HB H 1 1.889 0.002 . 1 . . . . B 2 VAL HB . 36271 1 138 . 2 . 2 2 2 VAL HG11 H 1 0.835 0.001 . 2 . . . . B 2 VAL HG11 . 36271 1 139 . 2 . 2 2 2 VAL HG12 H 1 0.835 0.001 . 2 . . . . B 2 VAL HG12 . 36271 1 140 . 2 . 2 2 2 VAL HG13 H 1 0.835 0.001 . 2 . . . . B 2 VAL HG13 . 36271 1 141 . 2 . 2 3 3 ASN H H 1 8.493 0.002 . 1 . . . . B 3 ASN H . 36271 1 142 . 2 . 2 3 3 ASN HA H 1 4.674 0.002 . 1 . . . . B 3 ASN HA . 36271 1 143 . 2 . 2 3 3 ASN HB2 H 1 2.827 0.004 . 1 . . . . B 3 ASN HB2 . 36271 1 144 . 2 . 2 3 3 ASN HB3 H 1 2.827 0.004 . 1 . . . . B 3 ASN HB3 . 36271 1 145 . 2 . 2 3 3 ASN HD21 H 1 6.904 0.004 . 1 . . . . B 3 ASN HD21 . 36271 1 146 . 2 . 2 3 3 ASN HD22 H 1 7.528 0.004 . 1 . . . . B 3 ASN HD22 . 36271 1 147 . 2 . 2 4 4 GLN H H 1 8.415 0.001 . 1 . . . . B 4 GLN H . 36271 1 148 . 2 . 2 4 4 GLN HA H 1 4.469 0.007 . 1 . . . . B 4 GLN HA . 36271 1 149 . 2 . 2 4 4 GLN HB2 H 1 2.079 0.001 . 1 . . . . B 4 GLN HB2 . 36271 1 150 . 2 . 2 4 4 GLN HB3 H 1 2.082 0.007 . 1 . . . . B 4 GLN HB3 . 36271 1 151 . 2 . 2 4 4 GLN HG2 H 1 2.235 0.001 . 2 . . . . B 4 GLN HG2 . 36271 1 152 . 2 . 2 4 4 GLN HG3 H 1 2.235 0.001 . 2 . . . . B 4 GLN HG3 . 36271 1 153 . 2 . 2 4 4 GLN HE21 H 1 7.343 0.001 . 1 . . . . B 4 GLN HE21 . 36271 1 154 . 2 . 2 4 4 GLN HE22 H 1 6.796 0.001 . 1 . . . . B 4 GLN HE22 . 36271 1 155 . 2 . 2 5 5 HIS H H 1 8.633 0.001 . 1 . . . . B 5 HIS H . 36271 1 156 . 2 . 2 5 5 HIS HA H 1 4.494 0.003 . 1 . . . . B 5 HIS HA . 36271 1 157 . 2 . 2 5 5 HIS HB2 H 1 3.514 0.001 . 2 . . . . B 5 HIS HB2 . 36271 1 158 . 2 . 2 5 5 HIS HB3 H 1 3.233 0.002 . 2 . . . . B 5 HIS HB3 . 36271 1 159 . 2 . 2 5 5 HIS HD2 H 1 7.318 0.003 . 1 . . . . B 5 HIS HD2 . 36271 1 160 . 2 . 2 6 6 LEU H H 1 8.982 0.002 . 1 . . . . B 6 LEU H . 36271 1 161 . 2 . 2 6 6 LEU HA H 1 4.521 0.002 . 1 . . . . B 6 LEU HA . 36271 1 162 . 2 . 2 6 6 LEU HB2 H 1 1.735 0.003 . 1 . . . . B 6 LEU HB2 . 36271 1 163 . 2 . 2 6 6 LEU HB3 H 1 1.735 0.003 . 1 . . . . B 6 LEU HB3 . 36271 1 164 . 2 . 2 6 6 LEU HG H 1 1.556 0 . 1 . . . . B 6 LEU HG . 36271 1 165 . 2 . 2 6 6 LEU HD11 H 1 0.728 0.004 . 1 . . . . B 6 LEU HD11 . 36271 1 166 . 2 . 2 6 6 LEU HD12 H 1 0.728 0.004 . 1 . . . . B 6 LEU HD12 . 36271 1 167 . 2 . 2 6 6 LEU HD13 H 1 0.728 0.004 . 1 . . . . B 6 LEU HD13 . 36271 1 168 . 2 . 2 6 6 LEU HD21 H 1 0.728 0.004 . 1 . . . . B 6 LEU HD21 . 36271 1 169 . 2 . 2 6 6 LEU HD22 H 1 0.728 0.004 . 1 . . . . B 6 LEU HD22 . 36271 1 170 . 2 . 2 6 6 LEU HD23 H 1 0.728 0.004 . 1 . . . . B 6 LEU HD23 . 36271 1 171 . 2 . 2 7 7 CYS H H 1 8.343 0.002 . 1 . . . . B 7 CYS H . 36271 1 172 . 2 . 2 7 7 CYS HA H 1 4.939 0.002 . 1 . . . . B 7 CYS HA . 36271 1 173 . 2 . 2 7 7 CYS HB2 H 1 2.944 0.002 . 1 . . . . B 7 CYS HB2 . 36271 1 174 . 2 . 2 7 7 CYS HB3 H 1 3.214 0.002 . 1 . . . . B 7 CYS HB3 . 36271 1 175 . 2 . 2 8 8 GLY H H 1 9.294 0.002 . 1 . . . . B 8 GLY H . 36271 1 176 . 2 . 2 8 8 GLY HA2 H 1 3.991 0.002 . 1 . . . . B 8 GLY HA2 . 36271 1 177 . 2 . 2 8 8 GLY HA3 H 1 3.826 0.002 . 1 . . . . B 8 GLY HA3 . 36271 1 178 . 2 . 2 9 9 SER H H 1 9.107 0.002 . 1 . . . . B 9 SER H . 36271 1 179 . 2 . 2 9 9 SER HA H 1 4.117 0.002 . 1 . . . . B 9 SER HA . 36271 1 180 . 2 . 2 9 9 SER HB2 H 1 3.882 0.002 . 1 . . . . B 9 SER HB2 . 36271 1 181 . 2 . 2 9 9 SER HB3 H 1 3.882 0.002 . 1 . . . . B 9 SER HB3 . 36271 1 182 . 2 . 2 10 10 HIS H H 1 8.003 0.002 . 1 . . . . B 10 HIS H . 36271 1 183 . 2 . 2 10 10 HIS HA H 1 4.51 0.002 . 1 . . . . B 10 HIS HA . 36271 1 184 . 2 . 2 10 10 HIS HB2 H 1 3.279 0.002 . 2 . . . . B 10 HIS HB2 . 36271 1 185 . 2 . 2 10 10 HIS HB3 H 1 3.552 0.002 . 2 . . . . B 10 HIS HB3 . 36271 1 186 . 2 . 2 10 10 HIS HD2 H 1 7.451 0.002 . 1 . . . . B 10 HIS HD2 . 36271 1 187 . 2 . 2 11 11 LEU H H 1 8.349 0.002 . 1 . . . . B 11 LEU H . 36271 1 188 . 2 . 2 11 11 LEU HA H 1 4.161 0.002 . 1 . . . . B 11 LEU HA . 36271 1 189 . 2 . 2 11 11 LEU HB2 H 1 1.525 0.002 . 1 . . . . B 11 LEU HB2 . 36271 1 190 . 2 . 2 11 11 LEU HB3 H 1 1.525 0.002 . 1 . . . . B 11 LEU HB3 . 36271 1 191 . 2 . 2 11 11 LEU HD11 H 1 0.864 0 . 1 . . . . B 11 LEU HD11 . 36271 1 192 . 2 . 2 11 11 LEU HD12 H 1 0.864 0 . 1 . . . . B 11 LEU HD12 . 36271 1 193 . 2 . 2 11 11 LEU HD13 H 1 0.864 0 . 1 . . . . B 11 LEU HD13 . 36271 1 194 . 2 . 2 11 11 LEU HD21 H 1 0.715 0 . 1 . . . . B 11 LEU HD21 . 36271 1 195 . 2 . 2 11 11 LEU HD22 H 1 0.715 0 . 1 . . . . B 11 LEU HD22 . 36271 1 196 . 2 . 2 11 11 LEU HD23 H 1 0.715 0 . 1 . . . . B 11 LEU HD23 . 36271 1 197 . 2 . 2 12 12 VAL H H 1 7.034 0.002 . 1 . . . . B 12 VAL H . 36271 1 198 . 2 . 2 12 12 VAL HA H 1 3.29 0.001 . 1 . . . . B 12 VAL HA . 36271 1 199 . 2 . 2 12 12 VAL HB H 1 2.03 0.002 . 1 . . . . B 12 VAL HB . 36271 1 200 . 2 . 2 12 12 VAL HG11 H 1 0.733 0.003 . 1 . . . . B 12 VAL HG11 . 36271 1 201 . 2 . 2 12 12 VAL HG12 H 1 0.733 0.003 . 1 . . . . B 12 VAL HG12 . 36271 1 202 . 2 . 2 12 12 VAL HG13 H 1 0.733 0.003 . 1 . . . . B 12 VAL HG13 . 36271 1 203 . 2 . 2 12 12 VAL HG21 H 1 0.917 0.003 . 1 . . . . B 12 VAL HG21 . 36271 1 204 . 2 . 2 12 12 VAL HG22 H 1 0.917 0.003 . 1 . . . . B 12 VAL HG22 . 36271 1 205 . 2 . 2 12 12 VAL HG23 H 1 0.917 0.003 . 1 . . . . B 12 VAL HG23 . 36271 1 206 . 2 . 2 13 13 GLU H H 1 7.912 0.002 . 1 . . . . B 13 GLU H . 36271 1 207 . 2 . 2 13 13 GLU HA H 1 4.103 0.002 . 1 . . . . B 13 GLU HA . 36271 1 208 . 2 . 2 13 13 GLU HB2 H 1 2.145 0.001 . 2 . . . . B 13 GLU HB2 . 36271 1 209 . 2 . 2 13 13 GLU HB3 H 1 2.145 0.001 . 2 . . . . B 13 GLU HB3 . 36271 1 210 . 2 . 2 13 13 GLU HG2 H 1 2.53 0.001 . 2 . . . . B 13 GLU HG2 . 36271 1 211 . 2 . 2 13 13 GLU HG3 H 1 2.53 0.001 . 2 . . . . B 13 GLU HG3 . 36271 1 212 . 2 . 2 14 14 ALA H H 1 7.716 0.001 . 1 . . . . B 14 ALA H . 36271 1 213 . 2 . 2 14 14 ALA HA H 1 4.069 0.002 . 1 . . . . B 14 ALA HA . 36271 1 214 . 2 . 2 14 14 ALA HB1 H 1 1.46 0.001 . 1 . . . . B 14 ALA HB1 . 36271 1 215 . 2 . 2 14 14 ALA HB2 H 1 1.46 0.001 . 1 . . . . B 14 ALA HB2 . 36271 1 216 . 2 . 2 14 14 ALA HB3 H 1 1.46 0.001 . 1 . . . . B 14 ALA HB3 . 36271 1 217 . 2 . 2 15 15 LEU H H 1 8.035 0.002 . 1 . . . . B 15 LEU H . 36271 1 218 . 2 . 2 15 15 LEU HA H 1 3.869 0.002 . 1 . . . . B 15 LEU HA . 36271 1 219 . 2 . 2 15 15 LEU HB2 H 1 1.331 0.001 . 1 . . . . B 15 LEU HB2 . 36271 1 220 . 2 . 2 15 15 LEU HB3 H 1 1.331 0.001 . 1 . . . . B 15 LEU HB3 . 36271 1 221 . 2 . 2 15 15 LEU HD11 H 1 0.663 0.001 . 2 . . . . B 15 LEU HD11 . 36271 1 222 . 2 . 2 15 15 LEU HD12 H 1 0.663 0.001 . 2 . . . . B 15 LEU HD12 . 36271 1 223 . 2 . 2 15 15 LEU HD13 H 1 0.663 0.001 . 2 . . . . B 15 LEU HD13 . 36271 1 224 . 2 . 2 15 15 LEU HD21 H 1 0.921 0.003 . 2 . . . . B 15 LEU HD21 . 36271 1 225 . 2 . 2 15 15 LEU HD22 H 1 0.921 0.003 . 2 . . . . B 15 LEU HD22 . 36271 1 226 . 2 . 2 15 15 LEU HD23 H 1 0.921 0.003 . 2 . . . . B 15 LEU HD23 . 36271 1 227 . 2 . 2 16 16 TYR H H 1 8.076 0.002 . 1 . . . . B 16 TYR H . 36271 1 228 . 2 . 2 16 16 TYR HA H 1 4.15 0.002 . 1 . . . . B 16 TYR HA . 36271 1 229 . 2 . 2 16 16 TYR HB2 H 1 2.965 0.001 . 1 . . . . B 16 TYR HB2 . 36271 1 230 . 2 . 2 16 16 TYR HB3 H 1 2.89 0.001 . 1 . . . . B 16 TYR HB3 . 36271 1 231 . 2 . 2 16 16 TYR HD1 H 1 6.754 0.002 . 3 . . . . B 16 TYR HD1 . 36271 1 232 . 2 . 2 16 16 TYR HD2 H 1 6.754 0.002 . 3 . . . . B 16 TYR HD2 . 36271 1 233 . 2 . 2 16 16 TYR HE1 H 1 7.31 0.002 . 3 . . . . B 16 TYR HE1 . 36271 1 234 . 2 . 2 16 16 TYR HE2 H 1 7.31 0.002 . 3 . . . . B 16 TYR HE2 . 36271 1 235 . 2 . 2 17 17 LEU H H 1 7.817 0.002 . 1 . . . . B 17 LEU H . 36271 1 236 . 2 . 2 17 17 LEU HA H 1 4.082 0.002 . 1 . . . . B 17 LEU HA . 36271 1 237 . 2 . 2 17 17 LEU HB2 H 1 1.654 0.002 . 2 . . . . B 17 LEU HB2 . 36271 1 238 . 2 . 2 17 17 LEU HB3 H 1 1.654 0.002 . 2 . . . . B 17 LEU HB3 . 36271 1 239 . 2 . 2 17 17 LEU HG H 1 1.801 0.002 . 1 . . . . B 17 LEU HG . 36271 1 240 . 2 . 2 17 17 LEU HD11 H 1 0.907 0.002 . 2 . . . . B 17 LEU HD11 . 36271 1 241 . 2 . 2 17 17 LEU HD12 H 1 0.907 0.002 . 2 . . . . B 17 LEU HD12 . 36271 1 242 . 2 . 2 17 17 LEU HD13 H 1 0.907 0.002 . 2 . . . . B 17 LEU HD13 . 36271 1 243 . 2 . 2 17 17 LEU HD21 H 1 0.907 0.002 . 2 . . . . B 17 LEU HD21 . 36271 1 244 . 2 . 2 17 17 LEU HD22 H 1 0.907 0.002 . 2 . . . . B 17 LEU HD22 . 36271 1 245 . 2 . 2 17 17 LEU HD23 H 1 0.907 0.002 . 2 . . . . B 17 LEU HD23 . 36271 1 246 . 2 . 2 18 18 VAL H H 1 8.482 0.002 . 1 . . . . B 18 VAL H . 36271 1 247 . 2 . 2 18 18 VAL HA H 1 3.857 0.002 . 1 . . . . B 18 VAL HA . 36271 1 248 . 2 . 2 18 18 VAL HB H 1 2.08 0.002 . 1 . . . . B 18 VAL HB . 36271 1 249 . 2 . 2 18 18 VAL HG11 H 1 0.996 0.002 . 2 . . . . B 18 VAL HG11 . 36271 1 250 . 2 . 2 18 18 VAL HG12 H 1 0.996 0.002 . 2 . . . . B 18 VAL HG12 . 36271 1 251 . 2 . 2 18 18 VAL HG13 H 1 0.996 0.002 . 2 . . . . B 18 VAL HG13 . 36271 1 252 . 2 . 2 18 18 VAL HG21 H 1 0.847 0.002 . 2 . . . . B 18 VAL HG21 . 36271 1 253 . 2 . 2 18 18 VAL HG22 H 1 0.847 0.002 . 2 . . . . B 18 VAL HG22 . 36271 1 254 . 2 . 2 18 18 VAL HG23 H 1 0.847 0.002 . 2 . . . . B 18 VAL HG23 . 36271 1 255 . 2 . 2 19 19 CYS H H 1 8.718 0.006 . 1 . . . . B 19 CYS H . 36271 1 256 . 2 . 2 19 19 CYS HA H 1 4.756 0.003 . 1 . . . . B 19 CYS HA . 36271 1 257 . 2 . 2 19 19 CYS HB2 H 1 2.903 0.002 . 2 . . . . B 19 CYS HB2 . 36271 1 258 . 2 . 2 19 19 CYS HB3 H 1 3.23 0.002 . 2 . . . . B 19 CYS HB3 . 36271 1 259 . 2 . 2 20 20 GLY H H 1 7.758 0.002 . 1 . . . . B 20 GLY H . 36271 1 260 . 2 . 2 20 20 GLY HA2 H 1 3.918 0.002 . 2 . . . . B 20 GLY HA2 . 36271 1 261 . 2 . 2 20 20 GLY HA3 H 1 3.918 0.002 . 2 . . . . B 20 GLY HA3 . 36271 1 262 . 2 . 2 21 21 GLU H H 1 8.381 0.002 . 1 . . . . B 21 GLU H . 36271 1 263 . 2 . 2 21 21 GLU HA H 1 4.219 0 . 1 . . . . B 21 GLU HA . 36271 1 264 . 2 . 2 21 21 GLU HB2 H 1 2.166 0.001 . 1 . . . . B 21 GLU HB2 . 36271 1 265 . 2 . 2 21 21 GLU HB3 H 1 2.062 0.004 . 1 . . . . B 21 GLU HB3 . 36271 1 266 . 2 . 2 21 21 GLU HG2 H 1 2.496 0.002 . 2 . . . . B 21 GLU HG2 . 36271 1 267 . 2 . 2 21 21 GLU HG3 H 1 2.496 0.002 . 2 . . . . B 21 GLU HG3 . 36271 1 268 . 2 . 2 22 22 ARG H H 1 7.972 0.002 . 1 . . . . B 22 ARG H . 36271 1 269 . 2 . 2 22 22 ARG HA H 1 4.174 0.002 . 1 . . . . B 22 ARG HA . 36271 1 270 . 2 . 2 22 22 ARG HB2 H 1 1.966 0.002 . 2 . . . . B 22 ARG HB2 . 36271 1 271 . 2 . 2 22 22 ARG HB3 H 1 1.966 0.002 . 2 . . . . B 22 ARG HB3 . 36271 1 272 . 2 . 2 22 22 ARG HG2 H 1 1.72 0.002 . 2 . . . . B 22 ARG HG2 . 36271 1 273 . 2 . 2 22 22 ARG HG3 H 1 1.72 0.002 . 2 . . . . B 22 ARG HG3 . 36271 1 274 . 2 . 2 22 22 ARG HD2 H 1 3.225 0.002 . 2 . . . . B 22 ARG HD2 . 36271 1 275 . 2 . 2 22 22 ARG HD3 H 1 3.225 0.002 . 2 . . . . B 22 ARG HD3 . 36271 1 276 . 2 . 2 23 23 GLY H H 1 7.718 0.004 . 1 . . . . B 23 GLY H . 36271 1 277 . 2 . 2 23 23 GLY HA2 H 1 3.794 0.004 . 2 . . . . B 23 GLY HA2 . 36271 1 278 . 2 . 2 23 23 GLY HA3 H 1 3.794 0.004 . 2 . . . . B 23 GLY HA3 . 36271 1 279 . 2 . 2 24 24 PHE H H 1 8.188 0.002 . 1 . . . . B 24 PHE H . 36271 1 280 . 2 . 2 24 24 PHE HA H 1 4.237 0.002 . 1 . . . . B 24 PHE HA . 36271 1 281 . 2 . 2 24 24 PHE HB2 H 1 3.117 0.002 . 1 . . . . B 24 PHE HB2 . 36271 1 282 . 2 . 2 24 24 PHE HB3 H 1 3.124 0.002 . 1 . . . . B 24 PHE HB3 . 36271 1 283 . 2 . 2 24 24 PHE HD1 H 1 6.923 0.002 . 3 . . . . B 24 PHE HD1 . 36271 1 284 . 2 . 2 24 24 PHE HD2 H 1 6.923 0.002 . 3 . . . . B 24 PHE HD2 . 36271 1 285 . 2 . 2 24 24 PHE HE1 H 1 7.039 0.002 . 3 . . . . B 24 PHE HE1 . 36271 1 286 . 2 . 2 24 24 PHE HE2 H 1 7.039 0.002 . 3 . . . . B 24 PHE HE2 . 36271 1 287 . 2 . 2 25 25 PHE H H 1 8.208 0.002 . 1 . . . . B 25 PHE H . 36271 1 288 . 2 . 2 25 25 PHE HA H 1 4.641 0.002 . 1 . . . . B 25 PHE HA . 36271 1 289 . 2 . 2 25 25 PHE HB2 H 1 2.997 0.002 . 1 . . . . B 25 PHE HB2 . 36271 1 290 . 2 . 2 25 25 PHE HB3 H 1 3.091 0.002 . 1 . . . . B 25 PHE HB3 . 36271 1 291 . 2 . 2 25 25 PHE HD1 H 1 7.254 0.002 . 3 . . . . B 25 PHE HD1 . 36271 1 292 . 2 . 2 25 25 PHE HD2 H 1 7.254 0.002 . 3 . . . . B 25 PHE HD2 . 36271 1 293 . 2 . 2 25 25 PHE HE1 H 1 7.178 0.002 . 3 . . . . B 25 PHE HE1 . 36271 1 294 . 2 . 2 25 25 PHE HE2 H 1 7.178 0.002 . 3 . . . . B 25 PHE HE2 . 36271 1 295 . 2 . 2 26 26 TYR H H 1 7.975 0.002 . 1 . . . . B 26 TYR H . 36271 1 296 . 2 . 2 26 26 TYR HA H 1 4.622 0.002 . 1 . . . . B 26 TYR HA . 36271 1 297 . 2 . 2 26 26 TYR HB2 H 1 2.894 0.002 . 2 . . . . B 26 TYR HB2 . 36271 1 298 . 2 . 2 26 26 TYR HB3 H 1 2.894 0.002 . 2 . . . . B 26 TYR HB3 . 36271 1 299 . 2 . 2 26 26 TYR HD1 H 1 6.713 0.002 . 3 . . . . B 26 TYR HD1 . 36271 1 300 . 2 . 2 26 26 TYR HD2 H 1 6.713 0.002 . 3 . . . . B 26 TYR HD2 . 36271 1 301 . 2 . 2 26 26 TYR HE1 H 1 6.977 0.002 . 3 . . . . B 26 TYR HE1 . 36271 1 302 . 2 . 2 26 26 TYR HE2 H 1 6.977 0.002 . 3 . . . . B 26 TYR HE2 . 36271 1 303 . 2 . 2 27 27 THR H H 1 7.778 0.002 . 1 . . . . B 27 THR H . 36271 1 304 . 2 . 2 27 27 THR HA H 1 4.583 0.002 . 1 . . . . B 27 THR HA . 36271 1 305 . 2 . 2 27 27 THR HB H 1 4.05 0.002 . 1 . . . . B 27 THR HB . 36271 1 306 . 2 . 2 27 27 THR HG21 H 1 1.162 0.002 . 1 . . . . B 27 THR HG21 . 36271 1 307 . 2 . 2 27 27 THR HG22 H 1 1.162 0.002 . 1 . . . . B 27 THR HG22 . 36271 1 308 . 2 . 2 27 27 THR HG23 H 1 1.162 0.002 . 1 . . . . B 27 THR HG23 . 36271 1 stop_ save_