data_15455 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15455 _Entry.Title ; AbaA3-DKP-insulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-09-03 _Entry.Accession_date 2007-09-03 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kun Huang . . . 15455 2 Shu Chan . . . 15455 3 Qing-xin Hua . . . 15455 4 Ying-chi Chu . . . 15455 5 Run-ying Wang . . . 15455 6 Birgit Klaproth . . . 15455 7 Wenhua Jia . . . 15455 8 Jonathan Whittaker . . . 15455 9 Pierre 'De Meyts' . . . 15455 10 Satoe Nakagawa . H. . 15455 11 Donald Steiner . F. . 15455 12 Panayotis Katsoyannis . G. . 15455 13 Michael Weiss . A. . 15455 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 15455 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Aba . 15455 insulin . 15455 NMR . 15455 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15455 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 301 15455 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2010-04-16 2007-09-03 update BMRB 'update atom names of ABA' 15455 1 . . 2008-06-25 2007-09-03 original author 'original release' 15455 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15454 ALOA3-DKP-insulin 15455 PDB 2JUV 'BMRB Entry Tracking System' 15455 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15455 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 17884811 _Citation.Full_citation . _Citation.Title 'The A-chain of insulin contacts the insert domain of the insulin receptor. Photo-cross-linking and mutagenesis of a diabetes-related crevice' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 282 _Citation.Journal_issue 48 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 35337 _Citation.Page_last 35349 _Citation.Year 2007 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kun Huang . . . 15455 1 2 Shu Chan . . . 15455 1 3 Qing-xin Hua . . . 15455 1 4 Ying-chi Chu . . . 15455 1 5 Run-ying Wang . . . 15455 1 6 Birgit Klaproth . . . 15455 1 7 Wenhua Jia . . . 15455 1 8 Jonathan Whittaker . . . 15455 1 9 Pierre 'De Meyts' . . . 15455 1 10 Satoe Nakagawa . H. . 15455 1 11 Donald Steiner . F. . 15455 1 12 Panayotis Katsoyannis . G. . 15455 1 13 Michael Weiss . A. . 15455 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15455 _Assembly.ID 1 _Assembly.Name AbaA3-DKP-insulin _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $A_chain A . yes native no no . . . 15455 1 2 entity_2 2 $B_chain B . yes native no no . . . 15455 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulphide 1 . 1 A-chain 1 CYS 6 6 SG . 1 A-chain 1 CYS 11 11 SG . A-chain 8 cys SG . A-chain 19 cys SG 15455 1 2 disulphide 1 . 1 A-chain 1 CYS 7 7 SG . 2 B-chain 2 CYS 7 7 SG . A-chain 7 cys SG . B-chain 7 cys SG 15455 1 3 disulphide 1 . 1 A-chain 1 CYS 20 20 SG . 2 B-chain 2 CYS 19 19 SG . A-chain 20 cys SG . B-chain 19 cys SG 15455 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_A_chain _Entity.Sf_category entity _Entity.Sf_framecode A_chain _Entity.Entry_ID 15455 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name A_chain _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 ; GIXEQCCTSICSLYQLENYC N ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _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 man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2294.606 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15454 . allo-Thr_A_chain . . . . . 100.00 21 100.00 100.00 1.18e-03 . . . . 15455 1 2 no PDB 2JUU . "Allo-Thra3 Dkp-Insulin" . . . . . 100.00 21 100.00 100.00 1.18e-03 . . . . 15455 1 3 no PDB 2JUV . Abaa3-Dkp-Insulin . . . . . 100.00 21 100.00 100.00 1.18e-03 . . . . 15455 1 4 no PDB 2W44 . "Structure Deltaa1-a4 Insulin" . . . . . 80.95 17 100.00 100.00 1.42e-01 . . . . 15455 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 15455 1 2 . ILE . 15455 1 3 . ABA . 15455 1 4 . GLU . 15455 1 5 . GLN . 15455 1 6 . CYS . 15455 1 7 . CYS . 15455 1 8 . THR . 15455 1 9 . SER . 15455 1 10 . ILE . 15455 1 11 . CYS . 15455 1 12 . SER . 15455 1 13 . LEU . 15455 1 14 . TYR . 15455 1 15 . GLN . 15455 1 16 . LEU . 15455 1 17 . GLU . 15455 1 18 . ASN . 15455 1 19 . TYR . 15455 1 20 . CYS . 15455 1 21 . ASN . 15455 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 15455 1 . ILE 2 2 15455 1 . ABA 3 3 15455 1 . GLU 4 4 15455 1 . GLN 5 5 15455 1 . CYS 6 6 15455 1 . CYS 7 7 15455 1 . THR 8 8 15455 1 . SER 9 9 15455 1 . ILE 10 10 15455 1 . CYS 11 11 15455 1 . SER 12 12 15455 1 . LEU 13 13 15455 1 . TYR 14 14 15455 1 . GLN 15 15 15455 1 . LEU 16 16 15455 1 . GLU 17 17 15455 1 . ASN 18 18 15455 1 . TYR 19 19 15455 1 . CYS 20 20 15455 1 . ASN 21 21 15455 1 stop_ save_ save_B_chain _Entity.Sf_category entity _Entity.Sf_framecode B_chain _Entity.Entry_ID 15455 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name B_chain _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 ; FVNQHLCGSDLVEALYLVCG ERGFFYTKPT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3411.928 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-30 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15450 . B-chain . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 2 no BMRB 15454 . B_chain . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 3 no BMRB 16608 . Proinsulin . . . . . 100.00 86 100.00 100.00 1.28e-12 . . . . 15455 2 4 no BMRB 17108 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 5 no BMRB 1760 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 6 no BMRB 1762 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 7 no BMRB 5246 . HI_B . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 8 no PDB 1K3M . "Nmr Structure Of Human Insulin Mutant Ile-A2-Ala, His-B10- Asp, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 9 no PDB 1KMF . "Nmr Structure Of Human Insulin Mutant Ile-A2-Allo-Ile, His- B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 15 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 10 no PDB 1LKQ . "Nmr Structure Of Human Insulin Mutant Ile-A2-Gly, Val-A3- Gly, His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 11 no PDB 1VKT . "Human Insulin Two Disulfide Model, Nmr, 10 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 12 no PDB 2JMN . "Nmr Structure Of Human Insulin Mutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 13 no PDB 2JUM . Thra3-Dkp-Insulin . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 14 no PDB 2JUU . "Allo-Thra3 Dkp-Insulin" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 15 no PDB 2JUV . Abaa3-Dkp-Insulin . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 16 no PDB 2KQP . "Nmr Structure Of Proinsulin" . . . . . 100.00 86 100.00 100.00 1.28e-12 . . . . 15455 2 17 no PDB 2L1Z . "Nmr Structure Of Human Insulin Mutant Gly-B20-D-Ala, Gly-B23-D-Ala Pro-B28-Lys, Lys-B29-Pro, 20 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 18 no PDB 4IUZ . "High Resolution Crystal Structure Of Racemic Ester Insulin" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 15455 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . PHE . 15455 2 2 . VAL . 15455 2 3 . ASN . 15455 2 4 . GLN . 15455 2 5 . HIS . 15455 2 6 . LEU . 15455 2 7 . CYS . 15455 2 8 . GLY . 15455 2 9 . SER . 15455 2 10 . ASP . 15455 2 11 . LEU . 15455 2 12 . VAL . 15455 2 13 . GLU . 15455 2 14 . ALA . 15455 2 15 . LEU . 15455 2 16 . TYR . 15455 2 17 . LEU . 15455 2 18 . VAL . 15455 2 19 . CYS . 15455 2 20 . GLY . 15455 2 21 . GLU . 15455 2 22 . ARG . 15455 2 23 . GLY . 15455 2 24 . PHE . 15455 2 25 . PHE . 15455 2 26 . TYR . 15455 2 27 . THR . 15455 2 28 . LYS . 15455 2 29 . PRO . 15455 2 30 . THR . 15455 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 15455 2 . VAL 2 2 15455 2 . ASN 3 3 15455 2 . GLN 4 4 15455 2 . HIS 5 5 15455 2 . LEU 6 6 15455 2 . CYS 7 7 15455 2 . GLY 8 8 15455 2 . SER 9 9 15455 2 . ASP 10 10 15455 2 . LEU 11 11 15455 2 . VAL 12 12 15455 2 . GLU 13 13 15455 2 . ALA 14 14 15455 2 . LEU 15 15 15455 2 . TYR 16 16 15455 2 . LEU 17 17 15455 2 . VAL 18 18 15455 2 . CYS 19 19 15455 2 . GLY 20 20 15455 2 . GLU 21 21 15455 2 . ARG 22 22 15455 2 . GLY 23 23 15455 2 . PHE 24 24 15455 2 . PHE 25 25 15455 2 . TYR 26 26 15455 2 . THR 27 27 15455 2 . LYS 28 28 15455 2 . PRO 29 29 15455 2 . THR 30 30 15455 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 15455 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $A_chain . . 'chemical sythesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'A human insulin mutant containing AbaA3, AspB10, LysB28, and ProB29' . . 15455 1 2 2 $B_chain . . 'chemical sythesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'A human insulin mutant containing AbaA3, AspB10, LysB28, and ProB29' . . 15455 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 15455 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $A_chain . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15455 1 2 2 $B_chain . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15455 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 15455 _Chem_comp.ID ABA _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CWC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Oct 14 12:28:18 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 15455 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15455 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 15455 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 15455 ABA InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 InChI InChI 1.03 15455 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 15455 ABA QWCKQJZIFLGMSD-VKHMYHEASA-N InChIKey InChI 1.03 15455 ABA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 15455 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15455 ABA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 15455 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 15455 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 15455 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 15455 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 15455 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 15455 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 15455 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 15455 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 15455 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 15455 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 15455 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 15455 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 15455 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 15455 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 15455 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 15455 ABA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 15455 ABA 2 . SING N H no N 2 . 15455 ABA 3 . SING N HN2 no N 3 . 15455 ABA 4 . SING CA C no N 4 . 15455 ABA 5 . SING CA CB no N 5 . 15455 ABA 6 . SING CA HA no N 6 . 15455 ABA 7 . DOUB C O no N 7 . 15455 ABA 8 . SING C OXT no N 8 . 15455 ABA 9 . SING CB CG no N 9 . 15455 ABA 10 . SING CB HB3 no N 10 . 15455 ABA 11 . SING CB HB2 no N 11 . 15455 ABA 12 . SING CG HG1 no N 12 . 15455 ABA 13 . SING CG HG3 no N 13 . 15455 ABA 14 . SING CG HG2 no N 14 . 15455 ABA 15 . SING OXT HXT no N 15 . 15455 ABA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15455 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 AbaA3-DKP-insulin 'natural abundance' 1 $assembly . . . . 1 . . mM . . . . 15455 1 2 H2O . . . . . . . 90 . . % . . . . 15455 1 3 D2O . . . . . . . 10 . . % . . . . 15455 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15455 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pD 6.6 25 degree' _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 AbaA3-DKP-insulin 'natural abundance' 1 $assembly . . . . 1 . . mM . . . . 15455 2 2 D2O . . . . . . . 10 . . % . . . . 15455 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15455 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 1.9, 25 degree' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20% D-acetic acid/80% H2O' _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 AbaA3-DKP-insulin 'natural abundance' 1 $assembly . . . . 1 . . mM . . . . 15455 3 2 H2O . . . . . . . 80 . . % . . . . 15455 3 3 'D-acetic acid' . . . . . . . 20 . . % . . . . 15455 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 15455 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pD 1.9, 25 degree' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20%D-acetic acid/80% 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 AbaA3-DKP-insulin 'natural abundance' 1 $assembly . . . . 1 . . mM . . . . 15455 4 2 D2O . . . . . . . 80 . . % . . . . 15455 4 3 'D-acetic acid' . . . . . . . 20 . . % . . . . 15455 4 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 15455 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 15455 1 pressure 1 . atm 15455 1 temperature 308 . K 15455 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 15455 _Sample_condition_list.ID 2 _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 pD 6.6 . pH 15455 2 pressure 1 . atm 15455 2 temperature 308 . K 15455 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15455 _Sample_condition_list.ID 3 _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 pD 7.6 . pH 15455 3 pressure 1 . atm 15455 3 temperature 315 . K 15455 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 15455 _Sample_condition_list.ID 4 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 1.9 . pH 15455 4 pressure 1 . atm 15455 4 temperature 308 . K 15455 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 15455 _Sample_condition_list.ID 5 _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 pD 1.9 . pH 15455 5 pressure 1 . atm 15455 5 temperature 308 . K 15455 5 stop_ save_ ############################ # Computer software used # ############################ save_DGII _Software.Sf_category software _Software.Sf_framecode DGII _Software.Entry_ID 15455 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15455 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15455 1 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 15455 _Software.ID 2 _Software.Name X-PLOR _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Brunger . . 15455 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15455 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15455 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15455 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 15455 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15455 1 2 spectrometer_2 Bruker DMX . 800 . . . 15455 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 15455 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 4 '2D 1H-1H COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15455 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15455 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 15455 1 10 '2D DQF-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 11 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 12 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 4 $sample_conditions_4 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 13 '2D DQF-COSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 14 '2D 1H-1H TOCSY' no . . . . . . . . . . 4 $sample_4 isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 15 '2D 1H-1H NOESY' no . . . . . . . . . . 4 $sample_4 isotropic . . 5 $sample_conditions_5 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15455 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15455 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methly protons' . . . . ppm 0 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 15455 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_AbaA3-DKP_A_chain _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode AbaA3-DKP_A_chain _Assigned_chem_shift_list.Entry_ID 15455 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _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 COSY' . . . 15455 1 2 '2D 1H-1H TOCSY' . . . 15455 1 3 '2D 1H-1H NOESY' . . . 15455 1 4 '2D 1H-1H COSY' . . . 15455 1 5 '2D 1H-1H TOCSY' . . . 15455 1 6 '2D 1H-1H NOESY' . . . 15455 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ILE HA H 1 3.96 0.02 . 1 . . . . 2 ILE HA . 15455 1 2 . 1 1 2 2 ILE HB H 1 1.33 0.02 . 1 . . . . 2 ILE HB . 15455 1 3 . 1 1 2 2 ILE HD11 H 1 0.57 0.02 . 1 . . . . 2 ILE HD1 . 15455 1 4 . 1 1 2 2 ILE HD12 H 1 0.57 0.02 . 1 . . . . 2 ILE HD1 . 15455 1 5 . 1 1 2 2 ILE HD13 H 1 0.57 0.02 . 1 . . . . 2 ILE HD1 . 15455 1 6 . 1 1 2 2 ILE HG12 H 1 1.17 0.02 . 2 . . . . 2 ILE HG12 . 15455 1 7 . 1 1 2 2 ILE HG21 H 1 0.71 0.02 . 1 . . . . 2 ILE HG2 . 15455 1 8 . 1 1 2 2 ILE HG22 H 1 0.71 0.02 . 1 . . . . 2 ILE HG2 . 15455 1 9 . 1 1 2 2 ILE HG23 H 1 0.71 0.02 . 1 . . . . 2 ILE HG2 . 15455 1 10 . 1 1 3 3 ABA H H 1 7.84 0.02 . 1 . . . . 3 ABA H . 15455 1 11 . 1 1 3 3 ABA HA H 1 3.93 0.02 . 1 . . . . 3 ABA HA . 15455 1 12 . 1 1 3 3 ABA HB2 H 1 1.83 0.02 . 1 . . . . 3 ABA HB1 . 15455 1 13 . 1 1 3 3 ABA HB3 H 1 1.75 0.02 . 1 . . . . 3 ABA HB2 . 15455 1 14 . 1 1 3 3 ABA HG1 H 1 0.87 0.02 . 1 . . . . 3 ABA HG1 . 15455 1 15 . 1 1 4 4 GLU H H 1 8.18 0.02 . 1 . . . . 4 GLU H . 15455 1 16 . 1 1 4 4 GLU HA H 1 4.32 0.02 . 1 . . . . 4 GLU HA . 15455 1 17 . 1 1 4 4 GLU HB2 H 1 2.05 0.02 . 2 . . . . 4 GLU HB2 . 15455 1 18 . 1 1 4 4 GLU HB3 H 1 2.05 0.02 . 2 . . . . 4 GLU HB3 . 15455 1 19 . 1 1 4 4 GLU HG2 H 1 2.39 0.02 . 2 . . . . 4 GLU HG2 . 15455 1 20 . 1 1 5 5 GLN H H 1 7.83 0.02 . 1 . . . . 5 GLN H . 15455 1 21 . 1 1 5 5 GLN HA H 1 4.09 0.02 . 1 . . . . 5 GLN HA . 15455 1 22 . 1 1 5 5 GLN HB2 H 1 2.10 0.02 . 2 . . . . 5 GLN HB2 . 15455 1 23 . 1 1 5 5 GLN HB3 H 1 2.18 0.02 . 2 . . . . 5 GLN HB3 . 15455 1 24 . 1 1 5 5 GLN HG2 H 1 2.35 0.02 . 2 . . . . 5 GLN HG2 . 15455 1 25 . 1 1 5 5 GLN HG3 H 1 2.48 0.02 . 2 . . . . 5 GLN HG3 . 15455 1 26 . 1 1 6 6 CYS HA H 1 4.94 0.02 . 1 . . . . 6 CYS HA . 15455 1 27 . 1 1 6 6 CYS HB2 H 1 3.27 0.02 . 2 . . . . 6 CYS HB2 . 15455 1 28 . 1 1 6 6 CYS HB3 H 1 3.02 0.02 . 2 . . . . 6 CYS HB3 . 15455 1 29 . 1 1 7 7 CYS HA H 1 4.92 0.02 . 1 . . . . 7 CYS HA . 15455 1 30 . 1 1 7 7 CYS HB2 H 1 3.72 0.02 . 2 . . . . 7 CYS HB2 . 15455 1 31 . 1 1 7 7 CYS HB3 H 1 3.26 0.02 . 2 . . . . 7 CYS HB3 . 15455 1 32 . 1 1 8 8 THR H H 1 7.83 0.02 . 1 . . . . 8 THR H . 15455 1 33 . 1 1 8 8 THR HA H 1 4.08 0.02 . 1 . . . . 8 THR HA . 15455 1 34 . 1 1 8 8 THR HB H 1 4.38 0.02 . 1 . . . . 8 THR HB . 15455 1 35 . 1 1 8 8 THR HG21 H 1 1.18 0.02 . 1 . . . . 8 THR HG2 . 15455 1 36 . 1 1 8 8 THR HG22 H 1 1.18 0.02 . 1 . . . . 8 THR HG2 . 15455 1 37 . 1 1 8 8 THR HG23 H 1 1.18 0.02 . 1 . . . . 8 THR HG2 . 15455 1 38 . 1 1 9 9 SER H H 1 7.28 0.02 . 1 . . . . 9 SER H . 15455 1 39 . 1 1 9 9 SER HA H 1 4.78 0.02 . 1 . . . . 9 SER HA . 15455 1 40 . 1 1 9 9 SER HB2 H 1 4.02 0.02 . 2 . . . . 9 SER HB2 . 15455 1 41 . 1 1 9 9 SER HB3 H 1 3.88 0.02 . 2 . . . . 9 SER HB3 . 15455 1 42 . 1 1 10 10 ILE H H 1 7.95 0.02 . 1 . . . . 10 ILE H . 15455 1 43 . 1 1 10 10 ILE HA H 1 4.30 0.02 . 1 . . . . 10 ILE HA . 15455 1 44 . 1 1 10 10 ILE HB H 1 1.61 0.02 . 1 . . . . 10 ILE HB . 15455 1 45 . 1 1 10 10 ILE HD11 H 1 0.52 0.02 . 1 . . . . 10 ILE HD1 . 15455 1 46 . 1 1 10 10 ILE HD12 H 1 0.52 0.02 . 1 . . . . 10 ILE HD1 . 15455 1 47 . 1 1 10 10 ILE HD13 H 1 0.52 0.02 . 1 . . . . 10 ILE HD1 . 15455 1 48 . 1 1 10 10 ILE HG21 H 1 0.68 0.02 . 1 . . . . 10 ILE HG2 . 15455 1 49 . 1 1 10 10 ILE HG22 H 1 0.68 0.02 . 1 . . . . 10 ILE HG2 . 15455 1 50 . 1 1 10 10 ILE HG23 H 1 0.68 0.02 . 1 . . . . 10 ILE HG2 . 15455 1 51 . 1 1 11 11 CYS HA H 1 4.93 0.02 . 1 . . . . 11 CYS HA . 15455 1 52 . 1 1 11 11 CYS HB2 H 1 3.26 0.02 . 2 . . . . 11 CYS HB2 . 15455 1 53 . 1 1 11 11 CYS HB3 H 1 3.02 0.02 . 2 . . . . 11 CYS HB3 . 15455 1 54 . 1 1 12 12 SER H H 1 8.73 0.02 . 1 . . . . 12 SER H . 15455 1 55 . 1 1 12 12 SER HA H 1 4.63 0.02 . 1 . . . . 12 SER HA . 15455 1 56 . 1 1 12 12 SER HB2 H 1 4.19 0.02 . 2 . . . . 12 SER HB2 . 15455 1 57 . 1 1 12 12 SER HB3 H 1 4.02 0.02 . 2 . . . . 12 SER HB3 . 15455 1 58 . 1 1 13 13 LEU HA H 1 3.87 0.02 . 1 . . . . 13 LEU HA . 15455 1 59 . 1 1 13 13 LEU HB2 H 1 1.53 0.02 . 2 . . . . 13 LEU HB2 . 15455 1 60 . 1 1 13 13 LEU HB3 H 1 1.43 0.02 . 2 . . . . 13 LEU HB3 . 15455 1 61 . 1 1 13 13 LEU HD11 H 1 0.86 0.02 . 2 . . . . 13 LEU HD1 . 15455 1 62 . 1 1 13 13 LEU HD12 H 1 0.86 0.02 . 2 . . . . 13 LEU HD1 . 15455 1 63 . 1 1 13 13 LEU HD13 H 1 0.86 0.02 . 2 . . . . 13 LEU HD1 . 15455 1 64 . 1 1 13 13 LEU HD21 H 1 0.77 0.02 . 2 . . . . 13 LEU HD2 . 15455 1 65 . 1 1 13 13 LEU HD22 H 1 0.77 0.02 . 2 . . . . 13 LEU HD2 . 15455 1 66 . 1 1 13 13 LEU HD23 H 1 0.77 0.02 . 2 . . . . 13 LEU HD2 . 15455 1 67 . 1 1 13 13 LEU HG H 1 1.52 0.02 . 1 . . . . 13 LEU HG . 15455 1 68 . 1 1 14 14 TYR H H 1 7.69 0.02 . 1 . . . . 14 TYR H . 15455 1 69 . 1 1 14 14 TYR HA H 1 4.33 0.02 . 1 . . . . 14 TYR HA . 15455 1 70 . 1 1 14 14 TYR HB2 H 1 3.03 0.02 . 2 . . . . 14 TYR HB2 . 15455 1 71 . 1 1 14 14 TYR HB3 H 1 3.03 0.02 . 2 . . . . 14 TYR HB3 . 15455 1 72 . 1 1 14 14 TYR HD1 H 1 7.13 0.02 . 3 . . . . 14 TYR HD1 . 15455 1 73 . 1 1 14 14 TYR HE1 H 1 6.86 0.02 . 3 . . . . 14 TYR HE1 . 15455 1 74 . 1 1 15 15 GLN H H 1 7.47 0.02 . 1 . . . . 15 GLN H . 15455 1 75 . 1 1 15 15 GLN HA H 1 3.98 0.02 . 1 . . . . 15 GLN HA . 15455 1 76 . 1 1 15 15 GLN HB2 H 1 2.36 0.02 . 2 . . . . 15 GLN HB2 . 15455 1 77 . 1 1 15 15 GLN HB3 H 1 2.23 0.02 . 2 . . . . 15 GLN HB3 . 15455 1 78 . 1 1 15 15 GLN HG2 H 1 2.42 0.02 . 1 . . . . 15 GLN HG2 . 15455 1 79 . 1 1 16 16 LEU H H 1 7.88 0.02 . 1 . . . . 16 LEU H . 15455 1 80 . 1 1 16 16 LEU HA H 1 4.11 0.02 . 1 . . . . 16 LEU HA . 15455 1 81 . 1 1 16 16 LEU HB2 H 1 1.96 0.02 . 2 . . . . 16 LEU HB2 . 15455 1 82 . 1 1 16 16 LEU HD11 H 1 0.74 0.02 . 2 . . . . 16 LEU HD1 . 15455 1 83 . 1 1 16 16 LEU HD12 H 1 0.74 0.02 . 2 . . . . 16 LEU HD1 . 15455 1 84 . 1 1 16 16 LEU HD13 H 1 0.74 0.02 . 2 . . . . 16 LEU HD1 . 15455 1 85 . 1 1 16 16 LEU HD21 H 1 0.69 0.02 . 2 . . . . 16 LEU HD2 . 15455 1 86 . 1 1 16 16 LEU HD22 H 1 0.69 0.02 . 2 . . . . 16 LEU HD2 . 15455 1 87 . 1 1 16 16 LEU HD23 H 1 0.69 0.02 . 2 . . . . 16 LEU HD2 . 15455 1 88 . 1 1 16 16 LEU HG H 1 1.79 0.02 . 1 . . . . 16 LEU HG . 15455 1 89 . 1 1 17 17 GLU H H 1 8.00 0.02 . 1 . . . . 17 GLU H . 15455 1 90 . 1 1 17 17 GLU HA H 1 4.15 0.02 . 1 . . . . 17 GLU HA . 15455 1 91 . 1 1 17 17 GLU HB2 H 1 2.15 0.02 . 2 . . . . 17 GLU HB2 . 15455 1 92 . 1 1 17 17 GLU HB3 H 1 1.98 0.02 . 2 . . . . 17 GLU HB3 . 15455 1 93 . 1 1 17 17 GLU HG2 H 1 2.48 0.02 . 2 . . . . 17 GLU HG2 . 15455 1 94 . 1 1 17 17 GLU HG3 H 1 2.28 0.02 . 2 . . . . 17 GLU HG3 . 15455 1 95 . 1 1 18 18 ASN H H 1 7.82 0.02 . 1 . . . . 18 ASN H . 15455 1 96 . 1 1 18 18 ASN HA H 1 4.50 0.02 . 1 . . . . 18 ASN HA . 15455 1 97 . 1 1 18 18 ASN HB2 H 1 2.66 0.02 . 2 . . . . 18 ASN HB2 . 15455 1 98 . 1 1 18 18 ASN HB3 H 1 2.57 0.02 . 2 . . . . 18 ASN HB3 . 15455 1 99 . 1 1 19 19 TYR H H 1 7.98 0.02 . 1 . . . . 19 TYR H . 15455 1 100 . 1 1 19 19 TYR HA H 1 4.30 0.02 . 1 . . . . 19 TYR HA . 15455 1 101 . 1 1 19 19 TYR HB2 H 1 3.40 0.02 . 2 . . . . 19 TYR HB2 . 15455 1 102 . 1 1 19 19 TYR HB3 H 1 3.02 0.02 . 2 . . . . 19 TYR HB3 . 15455 1 103 . 1 1 19 19 TYR HD1 H 1 7.35 0.02 . 3 . . . . 19 TYR HD1 . 15455 1 104 . 1 1 19 19 TYR HE1 H 1 6.82 0.02 . 3 . . . . 19 TYR HE1 . 15455 1 105 . 1 1 20 20 CYS H H 1 7.40 0.02 . 1 . . . . 20 CYS H . 15455 1 106 . 1 1 20 20 CYS HA H 1 5.17 0.02 . 1 . . . . 20 CYS HA . 15455 1 107 . 1 1 20 20 CYS HB2 H 1 3.36 0.02 . 2 . . . . 20 CYS HB2 . 15455 1 108 . 1 1 20 20 CYS HB3 H 1 2.85 0.02 . 2 . . . . 20 CYS HB3 . 15455 1 109 . 1 1 21 21 ASN H H 1 8.09 0.02 . 1 . . . . 21 ASN H . 15455 1 110 . 1 1 21 21 ASN HA H 1 4.50 0.02 . 1 . . . . 21 ASN HA . 15455 1 111 . 1 1 21 21 ASN HB2 H 1 2.79 0.02 . 2 . . . . 21 ASN HB2 . 15455 1 112 . 1 1 21 21 ASN HB3 H 1 2.67 0.02 . 2 . . . . 21 ASN HB3 . 15455 1 113 . 2 2 1 1 PHE HD1 H 1 7.23 0.02 . 3 . . . . 1 PHE HD1 . 15455 1 114 . 2 2 1 1 PHE HD2 H 1 7.23 0.02 . 3 . . . . 1 PHE HD2 . 15455 1 115 . 2 2 1 1 PHE HE1 H 1 7.34 0.02 . 3 . . . . 1 PHE HE1 . 15455 1 116 . 2 2 1 1 PHE HE2 H 1 7.34 0.02 . 3 . . . . 1 PHE HE2 . 15455 1 117 . 2 2 2 2 VAL H H 1 8.03 0.02 . 1 . . . . 2 VAL H . 15455 1 118 . 2 2 2 2 VAL HA H 1 4.06 0.02 . 1 . . . . 2 VAL HA . 15455 1 119 . 2 2 2 2 VAL HB H 1 1.95 0.02 . 1 . . . . 2 VAL HB . 15455 1 120 . 2 2 2 2 VAL HG11 H 1 0.85 0.02 . 1 . . . . 2 VAL HG1 . 15455 1 121 . 2 2 2 2 VAL HG12 H 1 0.85 0.02 . 1 . . . . 2 VAL HG1 . 15455 1 122 . 2 2 2 2 VAL HG13 H 1 0.85 0.02 . 1 . . . . 2 VAL HG1 . 15455 1 123 . 2 2 2 2 VAL HG21 H 1 0.85 0.02 . 1 . . . . 2 VAL HG2 . 15455 1 124 . 2 2 2 2 VAL HG22 H 1 0.85 0.02 . 1 . . . . 2 VAL HG2 . 15455 1 125 . 2 2 2 2 VAL HG23 H 1 0.85 0.02 . 1 . . . . 2 VAL HG2 . 15455 1 126 . 2 2 3 3 ASN HA H 1 4.63 0.02 . 1 . . . . 3 ASN HA . 15455 1 127 . 2 2 3 3 ASN HB2 H 1 2.80 0.02 . 2 . . . . 3 ASN HB2 . 15455 1 128 . 2 2 3 3 ASN HB3 H 1 2.73 0.02 . 2 . . . . 3 ASN HB3 . 15455 1 129 . 2 2 4 4 GLN HA H 1 4.51 0.02 . 1 . . . . 4 GLN HA . 15455 1 130 . 2 2 4 4 GLN HB2 H 1 2.08 0.02 . 2 . . . . 4 GLN HB2 . 15455 1 131 . 2 2 4 4 GLN HB3 H 1 1.95 0.02 . 2 . . . . 4 GLN HB3 . 15455 1 132 . 2 2 5 5 HIS H H 1 8.94 0.02 . 1 . . . . 5 HIS H . 15455 1 133 . 2 2 5 5 HIS HA H 1 4.48 0.02 . 1 . . . . 5 HIS HA . 15455 1 134 . 2 2 5 5 HIS HB2 H 1 3.51 0.02 . 2 . . . . 5 HIS HB2 . 15455 1 135 . 2 2 5 5 HIS HB3 H 1 3.18 0.02 . 2 . . . . 5 HIS HB3 . 15455 1 136 . 2 2 6 6 LEU H H 1 8.97 0.02 . 1 . . . . 6 LEU H . 15455 1 137 . 2 2 6 6 LEU HA H 1 4.61 0.02 . 1 . . . . 6 LEU HA . 15455 1 138 . 2 2 6 6 LEU HB2 H 1 1.74 0.02 . 2 . . . . 6 LEU HB2 . 15455 1 139 . 2 2 6 6 LEU HB3 H 1 0.86 0.02 . 2 . . . . 6 LEU HB3 . 15455 1 140 . 2 2 6 6 LEU HD11 H 1 0.68 0.02 . 2 . . . . 6 LEU HD1 . 15455 1 141 . 2 2 6 6 LEU HD12 H 1 0.68 0.02 . 2 . . . . 6 LEU HD1 . 15455 1 142 . 2 2 6 6 LEU HD13 H 1 0.68 0.02 . 2 . . . . 6 LEU HD1 . 15455 1 143 . 2 2 6 6 LEU HD21 H 1 0.78 0.02 . 2 . . . . 6 LEU HD2 . 15455 1 144 . 2 2 6 6 LEU HD22 H 1 0.78 0.02 . 2 . . . . 6 LEU HD2 . 15455 1 145 . 2 2 6 6 LEU HD23 H 1 0.78 0.02 . 2 . . . . 6 LEU HD2 . 15455 1 146 . 2 2 6 6 LEU HG H 1 1.63 0.02 . 1 . . . . 6 LEU HG . 15455 1 147 . 2 2 7 7 CYS H H 1 8.99 0.02 . 1 . . . . 7 CYS H . 15455 1 148 . 2 2 7 7 CYS HA H 1 4.93 0.02 . 1 . . . . 7 CYS HA . 15455 1 149 . 2 2 7 7 CYS HB2 H 1 3.23 0.02 . 1 . . . . 7 CYS HB2 . 15455 1 150 . 2 2 7 7 CYS HB3 H 1 3.02 0.02 . 1 . . . . 7 CYS HB3 . 15455 1 151 . 2 2 8 8 GLY HA2 H 1 4.06 0.02 . 2 . . . . 8 GLY HA2 . 15455 1 152 . 2 2 8 8 GLY HA3 H 1 3.95 0.02 . 2 . . . . 8 GLY HA3 . 15455 1 153 . 2 2 10 10 ASP H H 1 8.03 0.02 . 1 . . . . 10 ASP H . 15455 1 154 . 2 2 10 10 ASP HA H 1 4.42 0.02 . 1 . . . . 10 ASP HA . 15455 1 155 . 2 2 10 10 ASP HB2 H 1 3.01 0.02 . 2 . . . . 10 ASP HB2 . 15455 1 156 . 2 2 10 10 ASP HB3 H 1 2.67 0.02 . 2 . . . . 10 ASP HB3 . 15455 1 157 . 2 2 11 11 LEU H H 1 7.00 0.02 . 1 . . . . 11 LEU H . 15455 1 158 . 2 2 11 11 LEU HA H 1 3.93 0.02 . 1 . . . . 11 LEU HA . 15455 1 159 . 2 2 11 11 LEU HB2 H 1 1.74 0.02 . 2 . . . . 11 LEU HB2 . 15455 1 160 . 2 2 11 11 LEU HB3 H 1 1.21 0.02 . 2 . . . . 11 LEU HB3 . 15455 1 161 . 2 2 11 11 LEU HD11 H 1 0.76 0.02 . 2 . . . . 11 LEU HD1 . 15455 1 162 . 2 2 11 11 LEU HD12 H 1 0.76 0.02 . 2 . . . . 11 LEU HD1 . 15455 1 163 . 2 2 11 11 LEU HD13 H 1 0.76 0.02 . 2 . . . . 11 LEU HD1 . 15455 1 164 . 2 2 11 11 LEU HD21 H 1 0.68 0.02 . 2 . . . . 11 LEU HD2 . 15455 1 165 . 2 2 11 11 LEU HD22 H 1 0.68 0.02 . 2 . . . . 11 LEU HD2 . 15455 1 166 . 2 2 11 11 LEU HD23 H 1 0.68 0.02 . 2 . . . . 11 LEU HD2 . 15455 1 167 . 2 2 11 11 LEU HG H 1 1.25 0.02 . 1 . . . . 11 LEU HG . 15455 1 168 . 2 2 12 12 VAL H H 1 6.84 0.02 . 1 . . . . 12 VAL H . 15455 1 169 . 2 2 12 12 VAL HA H 1 3.20 0.02 . 1 . . . . 12 VAL HA . 15455 1 170 . 2 2 12 12 VAL HB H 1 2.15 0.02 . 1 . . . . 12 VAL HB . 15455 1 171 . 2 2 12 12 VAL HG11 H 1 1.03 0.02 . 2 . . . . 12 VAL HG1 . 15455 1 172 . 2 2 12 12 VAL HG12 H 1 1.03 0.02 . 2 . . . . 12 VAL HG1 . 15455 1 173 . 2 2 12 12 VAL HG13 H 1 1.03 0.02 . 2 . . . . 12 VAL HG1 . 15455 1 174 . 2 2 12 12 VAL HG21 H 1 0.98 0.02 . 2 . . . . 12 VAL HG2 . 15455 1 175 . 2 2 12 12 VAL HG22 H 1 0.98 0.02 . 2 . . . . 12 VAL HG2 . 15455 1 176 . 2 2 12 12 VAL HG23 H 1 0.98 0.02 . 2 . . . . 12 VAL HG2 . 15455 1 177 . 2 2 13 13 GLU H H 1 7.84 0.02 . 1 . . . . 13 GLU H . 15455 1 178 . 2 2 13 13 GLU HA H 1 4.08 0.02 . 1 . . . . 13 GLU HA . 15455 1 179 . 2 2 13 13 GLU HB2 H 1 2.35 0.02 . 2 . . . . 13 GLU HB2 . 15455 1 180 . 2 2 13 13 GLU HB3 H 1 2.07 0.02 . 2 . . . . 13 GLU HB3 . 15455 1 181 . 2 2 13 13 GLU HG2 H 1 2.46 0.02 . 2 . . . . 13 GLU HG2 . 15455 1 182 . 2 2 13 13 GLU HG3 H 1 2.46 0.02 . 2 . . . . 13 GLU HG3 . 15455 1 183 . 2 2 14 14 ALA H H 1 7.53 0.02 . 1 . . . . 14 ALA H . 15455 1 184 . 2 2 14 14 ALA HA H 1 4.10 0.02 . 1 . . . . 14 ALA HA . 15455 1 185 . 2 2 14 14 ALA HB1 H 1 1.39 0.02 . 1 . . . . 14 ALA HB . 15455 1 186 . 2 2 14 14 ALA HB2 H 1 1.39 0.02 . 1 . . . . 14 ALA HB . 15455 1 187 . 2 2 14 14 ALA HB3 H 1 1.39 0.02 . 1 . . . . 14 ALA HB . 15455 1 188 . 2 2 15 15 LEU H H 1 8.03 0.02 . 1 . . . . 15 LEU H . 15455 1 189 . 2 2 15 15 LEU HA H 1 3.72 0.02 . 1 . . . . 15 LEU HA . 15455 1 190 . 2 2 15 15 LEU HB2 H 1 0.16 0.02 . 1 . . . . 15 LEU HB2 . 15455 1 191 . 2 2 15 15 LEU HB3 H 1 0.93 0.02 . 1 . . . . 15 LEU HB3 . 15455 1 192 . 2 2 15 15 LEU HD11 H 1 0.54 0.02 . 2 . . . . 15 LEU HD1 . 15455 1 193 . 2 2 15 15 LEU HD12 H 1 0.54 0.02 . 2 . . . . 15 LEU HD1 . 15455 1 194 . 2 2 15 15 LEU HD13 H 1 0.54 0.02 . 2 . . . . 15 LEU HD1 . 15455 1 195 . 2 2 15 15 LEU HD21 H 1 0.15 0.02 . 2 . . . . 15 LEU HD2 . 15455 1 196 . 2 2 15 15 LEU HD22 H 1 0.15 0.02 . 2 . . . . 15 LEU HD2 . 15455 1 197 . 2 2 15 15 LEU HD23 H 1 0.15 0.02 . 2 . . . . 15 LEU HD2 . 15455 1 198 . 2 2 15 15 LEU HG H 1 1.29 0.02 . 1 . . . . 15 LEU HG . 15455 1 199 . 2 2 16 16 TYR H H 1 8.08 0.02 . 1 . . . . 16 TYR H . 15455 1 200 . 2 2 16 16 TYR HA H 1 4.42 0.02 . 1 . . . . 16 TYR HA . 15455 1 201 . 2 2 16 16 TYR HB2 H 1 3.19 0.02 . 2 . . . . 16 TYR HB2 . 15455 1 202 . 2 2 16 16 TYR HB3 H 1 3.18 0.02 . 2 . . . . 16 TYR HB3 . 15455 1 203 . 2 2 16 16 TYR HD1 H 1 7.29 0.02 . 1 . . . . 16 TYR HD1 . 15455 1 204 . 2 2 16 16 TYR HD2 H 1 7.29 0.02 . 1 . . . . 16 TYR HD2 . 15455 1 205 . 2 2 16 16 TYR HE1 H 1 6.85 0.02 . 1 . . . . 16 TYR HE1 . 15455 1 206 . 2 2 16 16 TYR HE2 H 1 6.85 0.02 . 1 . . . . 16 TYR HE2 . 15455 1 207 . 2 2 17 17 LEU H H 1 7.39 0.02 . 1 . . . . 17 LEU H . 15455 1 208 . 2 2 17 17 LEU HA H 1 4.12 0.02 . 1 . . . . 17 LEU HA . 15455 1 209 . 2 2 17 17 LEU HB2 H 1 1.94 0.02 . 1 . . . . 17 LEU HB2 . 15455 1 210 . 2 2 17 17 LEU HB3 H 1 1.75 0.02 . 1 . . . . 17 LEU HB3 . 15455 1 211 . 2 2 17 17 LEU HD11 H 1 0.97 0.02 . 1 . . . . 17 LEU HD1 . 15455 1 212 . 2 2 17 17 LEU HD12 H 1 0.97 0.02 . 1 . . . . 17 LEU HD1 . 15455 1 213 . 2 2 17 17 LEU HD13 H 1 0.97 0.02 . 1 . . . . 17 LEU HD1 . 15455 1 214 . 2 2 17 17 LEU HD21 H 1 0.97 0.02 . 1 . . . . 17 LEU HD2 . 15455 1 215 . 2 2 17 17 LEU HD22 H 1 0.97 0.02 . 1 . . . . 17 LEU HD2 . 15455 1 216 . 2 2 17 17 LEU HD23 H 1 0.97 0.02 . 1 . . . . 17 LEU HD2 . 15455 1 217 . 2 2 17 17 LEU HG H 1 1.83 0.02 . 1 . . . . 17 LEU HG . 15455 1 218 . 2 2 18 18 VAL H H 1 8.48 0.02 . 1 . . . . 18 VAL H . 15455 1 219 . 2 2 18 18 VAL HA H 1 3.75 0.02 . 1 . . . . 18 VAL HA . 15455 1 220 . 2 2 18 18 VAL HB H 1 1.98 0.02 . 1 . . . . 18 VAL HB . 15455 1 221 . 2 2 18 18 VAL HG11 H 1 1.02 0.02 . 1 . . . . 18 VAL HG1 . 15455 1 222 . 2 2 18 18 VAL HG12 H 1 1.02 0.02 . 1 . . . . 18 VAL HG1 . 15455 1 223 . 2 2 18 18 VAL HG13 H 1 1.02 0.02 . 1 . . . . 18 VAL HG1 . 15455 1 224 . 2 2 18 18 VAL HG21 H 1 0.87 0.02 . 1 . . . . 18 VAL HG2 . 15455 1 225 . 2 2 18 18 VAL HG22 H 1 0.87 0.02 . 1 . . . . 18 VAL HG2 . 15455 1 226 . 2 2 18 18 VAL HG23 H 1 0.87 0.02 . 1 . . . . 18 VAL HG2 . 15455 1 227 . 2 2 19 19 CYS H H 1 8.78 0.02 . 1 . . . . 19 CYS H . 15455 1 228 . 2 2 19 19 CYS HA H 1 4.83 0.02 . 1 . . . . 19 CYS HA . 15455 1 229 . 2 2 19 19 CYS HB2 H 1 3.32 0.02 . 1 . . . . 19 CYS HB2 . 15455 1 230 . 2 2 19 19 CYS HB3 H 1 2.92 0.02 . 1 . . . . 19 CYS HB3 . 15455 1 231 . 2 2 20 20 GLY H H 1 7.73 0.02 . 1 . . . . 20 GLY H . 15455 1 232 . 2 2 20 20 GLY HA2 H 1 4.01 0.02 . 1 . . . . 20 GLY HA2 . 15455 1 233 . 2 2 20 20 GLY HA3 H 1 3.92 0.02 . 1 . . . . 20 GLY HA3 . 15455 1 234 . 2 2 21 21 GLU HA H 1 4.21 0.02 . 1 . . . . 21 GLU HA . 15455 1 235 . 2 2 21 21 GLU HB2 H 1 2.23 0.02 . 1 . . . . 21 GLU HB2 . 15455 1 236 . 2 2 21 21 GLU HB3 H 1 2.04 0.02 . 1 . . . . 21 GLU HB3 . 15455 1 237 . 2 2 21 21 GLU HG2 H 1 2.40 0.02 . 1 . . . . 21 GLU HG2 . 15455 1 238 . 2 2 21 21 GLU HG3 H 1 2.40 0.02 . 1 . . . . 21 GLU HG3 . 15455 1 239 . 2 2 22 22 ARG H H 1 8.13 0.02 . 1 . . . . 22 ARG H . 15455 1 240 . 2 2 22 22 ARG HA H 1 4.18 0.02 . 1 . . . . 22 ARG HA . 15455 1 241 . 2 2 22 22 ARG HB2 H 1 2.19 0.02 . 2 . . . . 22 ARG HB2 . 15455 1 242 . 2 2 22 22 ARG HB3 H 1 2.10 0.02 . 2 . . . . 22 ARG HB3 . 15455 1 243 . 2 2 22 22 ARG HD2 H 1 3.41 0.02 . 2 . . . . 22 ARG HD2 . 15455 1 244 . 2 2 22 22 ARG HD3 H 1 3.33 0.02 . 2 . . . . 22 ARG HD3 . 15455 1 245 . 2 2 22 22 ARG HG2 H 1 1.89 0.02 . 2 . . . . 22 ARG HG2 . 15455 1 246 . 2 2 22 22 ARG HG3 H 1 1.89 0.02 . 2 . . . . 22 ARG HG3 . 15455 1 247 . 2 2 23 23 GLY H H 1 7.32 0.02 . 1 . . . . 23 GLY H . 15455 1 248 . 2 2 23 23 GLY HA2 H 1 4.15 0.02 . 2 . . . . 23 GLY HA2 . 15455 1 249 . 2 2 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . 23 GLY HA3 . 15455 1 250 . 2 2 24 24 PHE H H 1 7.64 0.02 . 1 . . . . 24 PHE H . 15455 1 251 . 2 2 24 24 PHE HA H 1 5.26 0.02 . 1 . . . . 24 PHE HA . 15455 1 252 . 2 2 24 24 PHE HB2 H 1 3.28 0.02 . 2 . . . . 24 PHE HB2 . 15455 1 253 . 2 2 24 24 PHE HB3 H 1 2.98 0.02 . 2 . . . . 24 PHE HB3 . 15455 1 254 . 2 2 24 24 PHE HD1 H 1 6.72 0.02 . 3 . . . . 24 PHE HD1 . 15455 1 255 . 2 2 24 24 PHE HD2 H 1 6.72 0.02 . 3 . . . . 24 PHE HD2 . 15455 1 256 . 2 2 24 24 PHE HE1 H 1 6.87 0.02 . 3 . . . . 24 PHE HE1 . 15455 1 257 . 2 2 24 24 PHE HE2 H 1 6.87 0.02 . 3 . . . . 24 PHE HE2 . 15455 1 258 . 2 2 24 24 PHE HZ H 1 6.98 0.02 . 1 . . . . 24 PHE HZ . 15455 1 259 . 2 2 25 25 PHE H H 1 8.57 0.02 . 1 . . . . 25 PHE H . 15455 1 260 . 2 2 25 25 PHE HA H 1 4.88 0.02 . 1 . . . . 25 PHE HA . 15455 1 261 . 2 2 25 25 PHE HB2 H 1 3.24 0.02 . 2 . . . . 25 PHE HB2 . 15455 1 262 . 2 2 25 25 PHE HB3 H 1 3.20 0.02 . 2 . . . . 25 PHE HB3 . 15455 1 263 . 2 2 25 25 PHE HD1 H 1 7.20 0.02 . 3 . . . . 25 PHE HD1 . 15455 1 264 . 2 2 25 25 PHE HD2 H 1 7.20 0.02 . 3 . . . . 25 PHE HD2 . 15455 1 265 . 2 2 25 25 PHE HE1 H 1 7.31 0.02 . 3 . . . . 25 PHE HE1 . 15455 1 266 . 2 2 25 25 PHE HE2 H 1 7.31 0.02 . 3 . . . . 25 PHE HE2 . 15455 1 267 . 2 2 26 26 TYR HA H 1 4.73 0.02 . 1 . . . . 26 TYR HA . 15455 1 268 . 2 2 26 26 TYR HB2 H 1 2.99 0.02 . 2 . . . . 26 TYR HB2 . 15455 1 269 . 2 2 26 26 TYR HB3 H 1 2.94 0.02 . 2 . . . . 26 TYR HB3 . 15455 1 270 . 2 2 26 26 TYR HD1 H 1 6.95 0.02 . 3 . . . . 26 TYR HD1 . 15455 1 271 . 2 2 26 26 TYR HD2 H 1 6.95 0.02 . 3 . . . . 26 TYR HD2 . 15455 1 272 . 2 2 26 26 TYR HE1 H 1 6.67 0.02 . 3 . . . . 26 TYR HE1 . 15455 1 273 . 2 2 26 26 TYR HE2 H 1 6.67 0.02 . 3 . . . . 26 TYR HE2 . 15455 1 274 . 2 2 27 27 THR H H 1 7.83 0.02 . 1 . . . . 27 THR H . 15455 1 275 . 2 2 27 27 THR HA H 1 4.40 0.02 . 1 . . . . 27 THR HA . 15455 1 276 . 2 2 27 27 THR HB H 1 4.09 0.02 . 1 . . . . 27 THR HB . 15455 1 277 . 2 2 27 27 THR HG21 H 1 1.27 0.02 . 1 . . . . 27 THR HG2 . 15455 1 278 . 2 2 27 27 THR HG22 H 1 1.27 0.02 . 1 . . . . 27 THR HG2 . 15455 1 279 . 2 2 27 27 THR HG23 H 1 1.27 0.02 . 1 . . . . 27 THR HG2 . 15455 1 280 . 2 2 28 28 LYS HA H 1 4.37 0.02 . 1 . . . . 28 LYS HA . 15455 1 281 . 2 2 28 28 LYS HB2 H 1 1.81 0.02 . 2 . . . . 28 LYS HB2 . 15455 1 282 . 2 2 28 28 LYS HB3 H 1 1.73 0.02 . 2 . . . . 28 LYS HB3 . 15455 1 283 . 2 2 28 28 LYS HD2 H 1 1.67 0.02 . 2 . . . . 28 LYS HD2 . 15455 1 284 . 2 2 28 28 LYS HD3 H 1 1.67 0.02 . 2 . . . . 28 LYS HD3 . 15455 1 285 . 2 2 28 28 LYS HE2 H 1 2.94 0.02 . 2 . . . . 28 LYS HE2 . 15455 1 286 . 2 2 28 28 LYS HE3 H 1 2.94 0.02 . 2 . . . . 28 LYS HE3 . 15455 1 287 . 2 2 28 28 LYS HG2 H 1 1.44 0.02 . 2 . . . . 28 LYS HG2 . 15455 1 288 . 2 2 28 28 LYS HG3 H 1 1.44 0.02 . 2 . . . . 28 LYS HG3 . 15455 1 289 . 2 2 29 29 PRO HA H 1 4.49 0.02 . 1 . . . . 29 PRO HA . 15455 1 290 . 2 2 29 29 PRO HB2 H 1 2.31 0.02 . 2 . . . . 29 PRO HB2 . 15455 1 291 . 2 2 29 29 PRO HB3 H 1 2.07 0.02 . 2 . . . . 29 PRO HB3 . 15455 1 292 . 2 2 29 29 PRO HD2 H 1 3.79 0.02 . 2 . . . . 29 PRO HD2 . 15455 1 293 . 2 2 29 29 PRO HD3 H 1 3.63 0.02 . 2 . . . . 29 PRO HD3 . 15455 1 294 . 2 2 29 29 PRO HG2 H 1 1.99 0.02 . 2 . . . . 29 PRO HG2 . 15455 1 295 . 2 2 29 29 PRO HG3 H 1 2.00 0.02 . 2 . . . . 29 PRO HG3 . 15455 1 296 . 2 2 30 30 THR H H 1 7.82 0.02 . 1 . . . . 30 THR H . 15455 1 297 . 2 2 30 30 THR HA H 1 4.13 0.02 . 1 . . . . 30 THR HA . 15455 1 298 . 2 2 30 30 THR HB H 1 4.24 0.02 . 1 . . . . 30 THR HB . 15455 1 299 . 2 2 30 30 THR HG21 H 1 1.21 0.02 . 1 . . . . 30 THR HG2 . 15455 1 300 . 2 2 30 30 THR HG22 H 1 1.21 0.02 . 1 . . . . 30 THR HG2 . 15455 1 301 . 2 2 30 30 THR HG23 H 1 1.21 0.02 . 1 . . . . 30 THR HG2 . 15455 1 stop_ save_