data_5246 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5246 _Entry.Title ; Chiral Mutagenesis of Insulin's Hidden Receptor-Binding Surface: Structure of an Allo-isoleucine A2 Analogue ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-12-27 _Entry.Accession_date 2001-12-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Bin Xu . . . 5246 2 Qing-xin Hua . . . 5246 3 Satoe Nakagawa . H. . 5246 4 Wenhua Jia . . . 5246 5 Ying-Chi Chu . . . 5246 6 Panayotis Katsoyannis . G. . 5246 7 Michael Weiss . A. . 5246 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 5246 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 475 5246 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 . . . 2008-07-17 . update BMRB 'Updating non-standard residue' 5246 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5246 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21856752 _Citation.DOI . _Citation.PubMed_ID 11866509 _Citation.Full_citation . _Citation.Title ; Chiral Mutagenesis of Insulin's Hidden Receptor-binding Surface: Structure of an Allo-isoleucine(A2) Analogue ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 316 _Citation.Journal_issue 3 _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 435 _Citation.Page_last 441 _Citation.Year 2002 _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 Bin Xu . . . 5246 1 2 Qing-xin Hua . . . 5246 1 3 Satoe Nakagawa . H. . 5246 1 4 Wenhua Jia . . . 5246 1 5 Ying-Chi Chu . . . 5246 1 6 Panayotis Katsoyannis . G. . 5246 1 7 Michael Weiss . A. . 5246 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'protein folding' 5246 1 insulin 5246 1 'insulin analogues' 5246 1 'insulin receptor' 5246 1 'insulin chain combination' 5246 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HI _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HI _Assembly.Entry_ID 5246 _Assembly.ID 1 _Assembly.Name 'Human insulin mutant' _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 . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5246 1 stop_ 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 'allo-IleA2-DKP-insulin, chain A' 1 $HI_A . . . native . . . . . 5246 1 2 'allo-IleA2-DKP-insulin, chain B' 2 $HI_B . . . native . . . . . 5246 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 20 20 SG . 2 . 2 CYS 19 19 SG . . . . . . . . . . 5246 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 2 . 2 CYS 7 7 SG . . . . . . . . . . 5246 1 3 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 5246 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1KMF . . . . . . 5246 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Human insulin mutant' system 5246 1 HI abbreviation 5246 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID hormone 5246 1 'glucose metabolism' 5246 1 'disease mutation' 5246 1 diabetes 5246 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HI_A _Entity.Sf_category entity _Entity.Sf_framecode HI_A _Entity.Entry_ID 5246 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human insulin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GXVEQCCTSICSLYQLENYC 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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 . . . . 5246 1 2 no BMRB 15454 . B_chain . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 3 no BMRB 15455 . B_chain . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 4 no BMRB 16608 . Proinsulin . . . . . 100.00 86 100.00 100.00 1.28e-12 . . . . 5246 1 5 no BMRB 17108 . "Human Insulin" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 6 no BMRB 1760 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 7 no BMRB 1762 . "insulin B chain" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 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 . . . . 5246 1 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 . . . . 5246 1 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 . . . . 5246 1 11 no PDB 1VKT . "Human Insulin Two Disulfide Model, Nmr, 10 Structures" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 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 . . . . 5246 1 13 no PDB 2JUM . Thra3-Dkp-Insulin . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 14 no PDB 2JUU . "Allo-Thra3 Dkp-Insulin" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 15 no PDB 2JUV . Abaa3-Dkp-Insulin . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 16 no PDB 2KQP . "Nmr Structure Of Proinsulin" . . . . . 100.00 86 100.00 100.00 1.28e-12 . . . . 5246 1 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 . . . . 5246 1 18 no PDB 4IUZ . "High Resolution Crystal Structure Of Racemic Ester Insulin" . . . . . 100.00 30 100.00 100.00 8.07e-13 . . . . 5246 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human insulin' common 5246 1 'Ile-A2-allo-Ile, His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro' variant 5246 1 HI abbreviation 5246 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 . 5246 1 2 . IIL . 5246 1 3 . VAL . 5246 1 4 . GLU . 5246 1 5 . GLN . 5246 1 6 . CYS . 5246 1 7 . CYS . 5246 1 8 . THR . 5246 1 9 . SER . 5246 1 10 . ILE . 5246 1 11 . CYS . 5246 1 12 . SER . 5246 1 13 . LEU . 5246 1 14 . TYR . 5246 1 15 . GLN . 5246 1 16 . LEU . 5246 1 17 . GLU . 5246 1 18 . ASN . 5246 1 19 . TYR . 5246 1 20 . CYS . 5246 1 21 . ASN . 5246 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 5246 1 . IIL 2 2 5246 1 . VAL 3 3 5246 1 . GLU 4 4 5246 1 . GLN 5 5 5246 1 . CYS 6 6 5246 1 . CYS 7 7 5246 1 . THR 8 8 5246 1 . SER 9 9 5246 1 . ILE 10 10 5246 1 . CYS 11 11 5246 1 . SER 12 12 5246 1 . LEU 13 13 5246 1 . TYR 14 14 5246 1 . GLN 15 15 5246 1 . LEU 16 16 5246 1 . GLU 17 17 5246 1 . ASN 18 18 5246 1 . TYR 19 19 5246 1 . CYS 20 20 5246 1 . ASN 21 21 5246 1 stop_ save_ save_HI_B _Entity.Sf_category entity _Entity.Sf_framecode HI_B _Entity.Entry_ID 5246 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'human insulin' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 . . PDB 2JUV . 'B Chain B, Abaa3-Dkp-Insulin' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 1SJU . 'A Chain A, Mini-Proinsulin, Single ChainInsulin Analog Mutant: Des B30, His(B 10)asp, Pro(B28)asp And Peptide Bond Betwe' . . . . . 60.00 50 100 100 10e-09 . . . . 5246 2 . . PDB 2JUM . 'B Chain B, Thra3-Dkp-Insulin' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 2JUU . 'B Chain B, Allo-Thra3 Dkp-Insulin' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 1VKT . 'B Chain B, Human Insulin Two DisulfideModel, Nmr, 10 Structures' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 2JMN . 'B Chain B, Nmr Structure Of Human InsulinMutant His-B10-Asp, Pro-B28- Lys, Lys-B29-Pro, 20Structures' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 1KMF . 'B Chain B, Nmr Structure Of Human InsulinMutant Ile-A2-Allo-Ile, His- B10-Asp, Pro-B28-Lys,Lys-B29-Pro, 15 Structures' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 1LKQ . 'B Chain B, Nmr Structure Of Human InsulinMutant Ile-A2-Gly, Val-A3- Gly, His-B10-Asp,Pro-B28-Lys, Lys-B29-Pro, 20 Struct' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . PDB 1SJT . 'B Chain B, Mini-Proinsulin, Two ChainInsulin Analog Mutant: Des B30, His(B 10)asp, Pro(B28)asp, Nmr, 20 Structures' . . . . . 103.45 29 100 100 10e-09 . . . . 5246 2 . . PDB 1K3M . 'B Chain B, Nmr Structure Of Human InsulinMutant Ile-A2-Ala, His-B10- Asp, Pro-B28-Lys,Lys-B29-Pro, 15 Structures' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . BMRB 1760 . 'insulin B chain' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 . . BMRB 1762 . 'insulin B chain' . . . . . 100.00 30 100 100 10e-11 . . . . 5246 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'human insulin' common 5246 2 'Ile-A2-allo-Ile, His-B10-Asp, Pro-B28-Lys, Lys-B29-Pro' variant 5246 2 HI abbreviation 5246 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 . 5246 2 2 . VAL . 5246 2 3 . ASN . 5246 2 4 . GLN . 5246 2 5 . HIS . 5246 2 6 . LEU . 5246 2 7 . CYS . 5246 2 8 . GLY . 5246 2 9 . SER . 5246 2 10 . ASP . 5246 2 11 . LEU . 5246 2 12 . VAL . 5246 2 13 . GLU . 5246 2 14 . ALA . 5246 2 15 . LEU . 5246 2 16 . TYR . 5246 2 17 . LEU . 5246 2 18 . VAL . 5246 2 19 . CYS . 5246 2 20 . GLY . 5246 2 21 . GLU . 5246 2 22 . ARG . 5246 2 23 . GLY . 5246 2 24 . PHE . 5246 2 25 . PHE . 5246 2 26 . TYR . 5246 2 27 . THR . 5246 2 28 . LYS . 5246 2 29 . PRO . 5246 2 30 . THR . 5246 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 5246 2 . VAL 2 2 5246 2 . ASN 3 3 5246 2 . GLN 4 4 5246 2 . HIS 5 5 5246 2 . LEU 6 6 5246 2 . CYS 7 7 5246 2 . GLY 8 8 5246 2 . SER 9 9 5246 2 . ASP 10 10 5246 2 . LEU 11 11 5246 2 . VAL 12 12 5246 2 . GLU 13 13 5246 2 . ALA 14 14 5246 2 . LEU 15 15 5246 2 . TYR 16 16 5246 2 . LEU 17 17 5246 2 . VAL 18 18 5246 2 . CYS 19 19 5246 2 . GLY 20 20 5246 2 . GLU 21 21 5246 2 . ARG 22 22 5246 2 . GLY 23 23 5246 2 . PHE 24 24 5246 2 . PHE 25 25 5246 2 . TYR 26 26 5246 2 . THR 27 27 5246 2 . LYS 28 28 5246 2 . PRO 29 29 5246 2 . THR 30 30 5246 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 5246 _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 $HI_A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5246 1 2 2 $HI_B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 5246 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 5246 _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 $HI_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5246 1 2 2 $HI_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5246 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IIL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IIL _Chem_comp.Entry_ID 5246 _Chem_comp.ID IIL _Chem_comp.Provenance . _Chem_comp.Name ISO-ISOLEUCINE _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code IIL _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 . _Chem_comp.One_letter_code I _Chem_comp.Three_letter_code IIL _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 ILE _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 ALLO-ISOLEUCINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 1RH4 _Chem_comp.Processing_site PDBE _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 Jul 22 11:13:42 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 O=C(O)C(N)C(C)CC SMILES ACDLabs 10.04 5246 IIL CC[C@@H](C)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 5246 IIL CC[CH](C)[CH](N)C(O)=O SMILES CACTVS 3.341 5246 IIL CC[C@@H](C)[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5246 IIL CCC(C)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 5246 IIL InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1 InChI InChI 1.03 5246 IIL AGPKZVBTJJNPAG-UHNVWZDZSA-N InChIKey InChI 1.03 5246 IIL 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 L-alloisoleucine 'SYSTEMATIC NAME' ACDLabs 10.04 5246 IIL '(2S,3R)-2-amino-3-methyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5246 IIL 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 . . . . 25.715 . 2.161 . -7.288 . -1.771 0.437 -0.254 1 . 5246 IIL CA . CA . . C . . S 0 . . . . no no . . . . 24.613 . 2.462 . -6.383 . -0.328 0.680 -0.377 2 . 5246 IIL C . C . . C . . N 0 . . . . no no . . . . 24.627 . 1.462 . -5.233 . 0.173 0.087 -1.668 3 . 5246 IIL O . O . . O . . N 0 . . . . no no . . . . 24.530 . 1.852 . -4.065 . -0.366 -0.887 -2.135 4 . 5246 IIL CB . CB . . C . . R 0 . . . . no no . . . . 23.247 . 2.405 . -7.159 . 0.400 0.030 0.799 5 . 5246 IIL CG2 . CG2 . . C . . N 0 . . . . no no . . . . 23.202 . 3.576 . -8.144 . 0.135 -1.476 0.794 6 . 5246 IIL CG1 . CG1 . . C . . N 0 . . . . no no . . . . 22.043 . 2.492 . -6.204 . -0.108 0.632 2.110 7 . 5246 IIL CD1 . CD1 . . C . . N 0 . . . . no no . . . . 20.630 . 2.531 . -6.823 . 0.621 -0.017 3.288 8 . 5246 IIL OXT . OXT . . O . . N 0 . . . . no yes . . . . 24.821 . 0.183 . -5.563 . 1.219 0.642 -2.300 9 . 5246 IIL H . H . . H . . N 0 . . . . no no . . . . 25.513 . 1.885 . -8.206 . -2.042 0.756 0.663 10 . 5246 IIL H2 . H2 . . H . . N 0 . . . . no yes . . . . 25.697 . 1.194 . -7.613 . -1.898 -0.563 -0.262 11 . 5246 IIL HA . HA . . H . . N 0 . . . . no no . . . . 24.731 . 3.491 . -5.970 . -0.139 1.754 -0.373 12 . 5246 IIL HB . HB . . H . . N 0 . . . . no no . . . . 23.181 . 1.429 . -7.694 . 1.471 0.211 0.708 13 . 5246 IIL HG21 . HG21 . . H . . N 0 . . . . no no . . . . 22.233 . 3.535 . -8.694 . -0.935 -1.657 0.885 14 . 5246 IIL HG22 . HG22 . . H . . N 0 . . . . no no . . . . 23.372 . 4.560 . -7.648 . 0.498 -1.905 -0.140 15 . 5246 IIL HG23 . HG23 . . H . . N 0 . . . . no no . . . . 24.082 . 3.595 . -8.827 . 0.655 -1.940 1.632 16 . 5246 IIL HG12 . HG12 . . H . . N 0 . . . . no no . . . . 22.097 . 1.654 . -5.469 . -1.179 0.451 2.202 17 . 5246 IIL HG13 . HG13 . . H . . N 0 . . . . no no . . . . 22.172 . 3.372 . -5.531 . 0.080 1.706 2.115 18 . 5246 IIL HD11 . HD11 . . H . . N 0 . . . . no no . . . . 19.757 . 2.594 . -6.131 . 0.258 0.411 4.222 19 . 5246 IIL HD12 . HD12 . . H . . N 0 . . . . no no . . . . 20.575 . 3.368 . -7.557 . 0.432 -1.091 3.284 20 . 5246 IIL HD13 . HD13 . . H . . N 0 . . . . no no . . . . 20.500 . 1.650 . -7.495 . 1.692 0.163 3.196 21 . 5246 IIL HXT . HXT . . H . . N 0 . . . . no yes . . . . 24.829 . -0.440 . -4.846 . 1.540 0.262 -3.129 22 . 5246 IIL 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 . 5246 IIL 2 . SING N H no N 2 . 5246 IIL 3 . SING N H2 no N 3 . 5246 IIL 4 . SING CA C no N 4 . 5246 IIL 5 . SING CA CB no N 5 . 5246 IIL 6 . SING CA HA no N 6 . 5246 IIL 7 . DOUB C O no N 7 . 5246 IIL 8 . SING C OXT no N 8 . 5246 IIL 9 . SING CB CG2 no N 9 . 5246 IIL 10 . SING CB CG1 no N 10 . 5246 IIL 11 . SING CB HB no N 11 . 5246 IIL 12 . SING CG2 HG21 no N 12 . 5246 IIL 13 . SING CG2 HG22 no N 13 . 5246 IIL 14 . SING CG2 HG23 no N 14 . 5246 IIL 15 . SING CG1 CD1 no N 15 . 5246 IIL 16 . SING CG1 HG12 no N 16 . 5246 IIL 17 . SING CG1 HG13 no N 17 . 5246 IIL 18 . SING CD1 HD11 no N 18 . 5246 IIL 19 . SING CD1 HD12 no N 19 . 5246 IIL 20 . SING CD1 HD13 no N 20 . 5246 IIL 21 . SING OXT HXT no N 21 . 5246 IIL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5246 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'human insulin' . . . 1 $HI_A . . 1.2 1.0 3.0 mM . . . . 5246 1 2 'human insulin' . . . 2 $HI_B . . 1.2 1.0 3.0 mM . . . . 5246 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 5246 _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 7.0 0.1 n/a 5246 1 temperature 298 1 K 5246 1 stop_ save_ save_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_2 _Sample_condition_list.Entry_ID 5246 _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 7.6 0.1 n/a 5246 2 temperature 305 1 K 5246 2 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 5246 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR data processing' 5246 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5246 _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_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5246 _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 NMR_spectrometer Varian INOVA . 600 . . . 5246 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 5246 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5246 1 2 '2D 1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5246 1 3 '2D 1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5246 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5246 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5246 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-1H NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5246 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-1H TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5246 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-1H DQF-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $VNMR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5246 _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 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5246 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5246 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 IIL H H 1 8.39 0.02 . 1 . . . . . . . . 5246 1 2 . 1 1 2 2 IIL HA H 1 3.83 0.02 . 1 . . . . . . . . 5246 1 3 . 1 1 2 2 IIL HB H 1 1.98 0.02 . 1 . . . . . . . . 5246 1 4 . 1 1 2 2 IIL HG12 H 1 1.02 0.02 . 1 . . . . . . . . 5246 1 5 . 1 1 2 2 IIL HG13 H 1 1.02 0.02 . 1 . . . . . . . . 5246 1 6 . 1 1 2 2 IIL HG2 H 1 0.64 0.02 . 1 . . . . . . . . 5246 1 7 . 1 1 2 2 IIL HD1 H 1 0.51 0.02 . 1 . . . . . . . . 5246 1 8 . 1 1 3 3 VAL H H 1 8.33 0.02 . 1 . . . . . . . . 5246 1 9 . 1 1 3 3 VAL HA H 1 3.54 0.02 . 1 . . . . . . . . 5246 1 10 . 1 1 3 3 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . 5246 1 11 . 1 1 3 3 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 5246 1 12 . 1 1 3 3 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 5246 1 13 . 1 1 3 3 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5246 1 14 . 1 1 3 3 VAL HG21 H 1 0.91 0.02 . 2 . . . . . . . . 5246 1 15 . 1 1 3 3 VAL HG22 H 1 0.91 0.02 . 2 . . . . . . . . 5246 1 16 . 1 1 3 3 VAL HG23 H 1 0.91 0.02 . 2 . . . . . . . . 5246 1 17 . 1 1 4 4 GLU H H 1 8.40 0.02 . 1 . . . . . . . . 5246 1 18 . 1 1 4 4 GLU HA H 1 4.11 0.02 . 1 . . . . . . . . 5246 1 19 . 1 1 4 4 GLU HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5246 1 20 . 1 1 4 4 GLU HB3 H 1 2.02 0.02 . 2 . . . . . . . . 5246 1 21 . 1 1 4 4 GLU HG2 H 1 2.52 0.02 . 2 . . . . . . . . 5246 1 22 . 1 1 4 4 GLU HG3 H 1 2.31 0.02 . 2 . . . . . . . . 5246 1 23 . 1 1 5 5 GLN H H 1 8.40 0.02 . 1 . . . . . . . . 5246 1 24 . 1 1 5 5 GLN HA H 1 4.11 0.02 . 1 . . . . . . . . 5246 1 25 . 1 1 5 5 GLN HB2 H 1 2.19 0.02 . 2 . . . . . . . . 5246 1 26 . 1 1 5 5 GLN HB3 H 1 2.02 0.02 . 2 . . . . . . . . 5246 1 27 . 1 1 5 5 GLN HG2 H 1 2.52 0.02 . 2 . . . . . . . . 5246 1 28 . 1 1 5 5 GLN HG3 H 1 2.29 0.02 . 2 . . . . . . . . 5246 1 29 . 1 1 6 6 CYS H H 1 8.32 0.02 . 1 . . . . . . . . 5246 1 30 . 1 1 6 6 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 5246 1 31 . 1 1 6 6 CYS HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5246 1 32 . 1 1 6 6 CYS HB3 H 1 2.90 0.02 . 2 . . . . . . . . 5246 1 33 . 1 1 7 7 CYS H H 1 8.37 0.02 . 1 . . . . . . . . 5246 1 34 . 1 1 7 7 CYS HA H 1 4.90 0.02 . 1 . . . . . . . . 5246 1 35 . 1 1 7 7 CYS HB2 H 1 3.88 0.02 . 2 . . . . . . . . 5246 1 36 . 1 1 7 7 CYS HB3 H 1 3.46 0.02 . 2 . . . . . . . . 5246 1 37 . 1 1 8 8 THR H H 1 8.28 0.02 . 1 . . . . . . . . 5246 1 38 . 1 1 8 8 THR HA H 1 4.00 0.02 . 1 . . . . . . . . 5246 1 39 . 1 1 8 8 THR HB H 1 4.49 0.02 . 1 . . . . . . . . 5246 1 40 . 1 1 8 8 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 5246 1 41 . 1 1 8 8 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 5246 1 42 . 1 1 8 8 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 5246 1 43 . 1 1 9 9 SER HA H 1 4.76 0.02 . 1 . . . . . . . . 5246 1 44 . 1 1 9 9 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . 5246 1 45 . 1 1 9 9 SER HB3 H 1 3.86 0.02 . 2 . . . . . . . . 5246 1 46 . 1 1 10 10 ILE H H 1 7.77 0.02 . 1 . . . . . . . . 5246 1 47 . 1 1 10 10 ILE HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 1 48 . 1 1 10 10 ILE HB H 1 1.50 0.02 . 1 . . . . . . . . 5246 1 49 . 1 1 10 10 ILE HG12 H 1 1.23 0.02 . 2 . . . . . . . . 5246 1 50 . 1 1 10 10 ILE HG13 H 1 0.32 0.02 . 2 . . . . . . . . 5246 1 51 . 1 1 10 10 ILE HG21 H 1 0.63 0.02 . 1 . . . . . . . . 5246 1 52 . 1 1 10 10 ILE HG22 H 1 0.63 0.02 . 1 . . . . . . . . 5246 1 53 . 1 1 10 10 ILE HG23 H 1 0.63 0.02 . 1 . . . . . . . . 5246 1 54 . 1 1 10 10 ILE HD11 H 1 0.50 0.02 . 1 . . . . . . . . 5246 1 55 . 1 1 10 10 ILE HD12 H 1 0.50 0.02 . 1 . . . . . . . . 5246 1 56 . 1 1 10 10 ILE HD13 H 1 0.50 0.02 . 1 . . . . . . . . 5246 1 57 . 1 1 11 11 CYS H H 1 9.92 0.02 . 1 . . . . . . . . 5246 1 58 . 1 1 11 11 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . 5246 1 59 . 1 1 11 11 CYS HB2 H 1 3.10 0.02 . 2 . . . . . . . . 5246 1 60 . 1 1 11 11 CYS HB3 H 1 2.90 0.02 . 2 . . . . . . . . 5246 1 61 . 1 1 12 12 SER H H 1 8.55 0.02 . 1 . . . . . . . . 5246 1 62 . 1 1 12 12 SER HA H 1 4.63 0.02 . 1 . . . . . . . . 5246 1 63 . 1 1 12 12 SER HB2 H 1 4.15 0.02 . 2 . . . . . . . . 5246 1 64 . 1 1 12 12 SER HB3 H 1 3.97 0.02 . 2 . . . . . . . . 5246 1 65 . 1 1 13 13 LEU H H 1 8.75 0.02 . 1 . . . . . . . . 5246 1 66 . 1 1 13 13 LEU HA H 1 3.90 0.02 . 1 . . . . . . . . 5246 1 67 . 1 1 13 13 LEU HB2 H 1 1.56 0.02 . 2 . . . . . . . . 5246 1 68 . 1 1 13 13 LEU HB3 H 1 1.44 0.02 . 2 . . . . . . . . 5246 1 69 . 1 1 13 13 LEU HG H 1 1.39 0.02 . 1 . . . . . . . . 5246 1 70 . 1 1 13 13 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . 5246 1 71 . 1 1 13 13 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . 5246 1 72 . 1 1 13 13 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . 5246 1 73 . 1 1 13 13 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 74 . 1 1 13 13 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 75 . 1 1 13 13 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 76 . 1 1 14 14 TYR H H 1 7.63 0.02 . 1 . . . . . . . . 5246 1 77 . 1 1 14 14 TYR HA H 1 4.31 0.02 . 1 . . . . . . . . 5246 1 78 . 1 1 14 14 TYR HB2 H 1 3.00 0.02 . 1 . . . . . . . . 5246 1 79 . 1 1 14 14 TYR HB3 H 1 3.00 0.02 . 1 . . . . . . . . 5246 1 80 . 1 1 14 14 TYR HD1 H 1 7.11 0.02 . 1 . . . . . . . . 5246 1 81 . 1 1 14 14 TYR HE1 H 1 6.85 0.02 . 1 . . . . . . . . 5246 1 82 . 1 1 15 15 GLN H H 1 7.54 0.02 . 1 . . . . . . . . 5246 1 83 . 1 1 15 15 GLN HA H 1 3.99 0.02 . 1 . . . . . . . . 5246 1 84 . 1 1 15 15 GLN HB2 H 1 2.05 0.02 . 2 . . . . . . . . 5246 1 85 . 1 1 15 15 GLN HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5246 1 86 . 1 1 15 15 GLN HG2 H 1 2.41 0.02 . 2 . . . . . . . . 5246 1 87 . 1 1 15 15 GLN HG3 H 1 2.24 0.02 . 2 . . . . . . . . 5246 1 88 . 1 1 16 16 LEU H H 1 7.89 0.02 . 1 . . . . . . . . 5246 1 89 . 1 1 16 16 LEU HA H 1 4.11 0.02 . 1 . . . . . . . . 5246 1 90 . 1 1 16 16 LEU HB2 H 1 1.95 0.02 . 2 . . . . . . . . 5246 1 91 . 1 1 16 16 LEU HB3 H 1 1.51 0.02 . 2 . . . . . . . . 5246 1 92 . 1 1 16 16 LEU HG H 1 1.71 0.02 . 1 . . . . . . . . 5246 1 93 . 1 1 16 16 LEU HD11 H 1 0.78 0.02 . 1 . . . . . . . . 5246 1 94 . 1 1 16 16 LEU HD12 H 1 0.78 0.02 . 1 . . . . . . . . 5246 1 95 . 1 1 16 16 LEU HD13 H 1 0.78 0.02 . 1 . . . . . . . . 5246 1 96 . 1 1 16 16 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 97 . 1 1 16 16 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 98 . 1 1 16 16 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . 5246 1 99 . 1 1 17 17 GLU H H 1 7.90 0.02 . 1 . . . . . . . . 5246 1 100 . 1 1 17 17 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 1 101 . 1 1 17 17 GLU HB2 H 1 2.02 0.02 . 2 . . . . . . . . 5246 1 102 . 1 1 17 17 GLU HB3 H 1 1.95 0.02 . 2 . . . . . . . . 5246 1 103 . 1 1 17 17 GLU HG2 H 1 2.36 0.02 . 2 . . . . . . . . 5246 1 104 . 1 1 17 17 GLU HG3 H 1 2.28 0.02 . 2 . . . . . . . . 5246 1 105 . 1 1 18 18 ASN H H 1 7.32 0.02 . 1 . . . . . . . . 5246 1 106 . 1 1 18 18 ASN HA H 1 4.44 0.02 . 1 . . . . . . . . 5246 1 107 . 1 1 18 18 ASN HB2 H 1 2.60 0.02 . 2 . . . . . . . . 5246 1 108 . 1 1 18 18 ASN HB3 H 1 2.47 0.02 . 2 . . . . . . . . 5246 1 109 . 1 1 19 19 TYR H H 1 7.90 0.02 . 1 . . . . . . . . 5246 1 110 . 1 1 19 19 TYR HA H 1 4.19 0.02 . 1 . . . . . . . . 5246 1 111 . 1 1 19 19 TYR HB2 H 1 3.52 0.02 . 2 . . . . . . . . 5246 1 112 . 1 1 19 19 TYR HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5246 1 113 . 1 1 19 19 TYR HD1 H 1 7.25 0.02 . 1 . . . . . . . . 5246 1 114 . 1 1 19 19 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5246 1 115 . 1 1 20 20 CYS H H 1 7.22 0.02 . 1 . . . . . . . . 5246 1 116 . 1 1 20 20 CYS HA H 1 5.13 0.02 . 1 . . . . . . . . 5246 1 117 . 1 1 20 20 CYS HB2 H 1 3.33 0.02 . 2 . . . . . . . . 5246 1 118 . 1 1 20 20 CYS HB3 H 1 2.82 0.02 . 2 . . . . . . . . 5246 1 119 . 1 1 21 21 ASN H H 1 8.06 0.02 . 1 . . . . . . . . 5246 1 120 . 1 1 21 21 ASN HA H 1 4.52 0.02 . 1 . . . . . . . . 5246 1 121 . 1 1 21 21 ASN HB2 H 1 2.79 0.02 . 2 . . . . . . . . 5246 1 122 . 1 1 21 21 ASN HB3 H 1 2.61 0.02 . 2 . . . . . . . . 5246 1 123 . 1 1 21 21 ASN HD21 H 1 7.54 0.02 . 1 . . . . . . . . 5246 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5246 2 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 . 2 2 1 1 PHE HA H 1 4.15 0.02 . 1 . . . . . . . . 5246 2 2 . 2 2 1 1 PHE HB2 H 1 3.75 0.02 . 2 . . . . . . . . 5246 2 3 . 2 2 1 1 PHE HB3 H 1 3.15 0.02 . 2 . . . . . . . . 5246 2 4 . 2 2 1 1 PHE HD1 H 1 7.23 0.02 . 1 . . . . . . . . 5246 2 5 . 2 2 1 1 PHE HE1 H 1 7.32 0.02 . 1 . . . . . . . . 5246 2 6 . 2 2 2 2 VAL H H 1 8.24 0.02 . 1 . . . . . . . . 5246 2 7 . 2 2 2 2 VAL HA H 1 4.07 0.02 . 1 . . . . . . . . 5246 2 8 . 2 2 2 2 VAL HB H 1 2.06 0.02 . 1 . . . . . . . . 5246 2 9 . 2 2 2 2 VAL HG11 H 1 0.86 0.02 . 1 . . . . . . . . 5246 2 10 . 2 2 2 2 VAL HG12 H 1 0.86 0.02 . 1 . . . . . . . . 5246 2 11 . 2 2 2 2 VAL HG13 H 1 0.86 0.02 . 1 . . . . . . . . 5246 2 12 . 2 2 3 3 ASN H H 1 8.55 0.02 . 1 . . . . . . . . 5246 2 13 . 2 2 3 3 ASN HA H 1 4.63 0.02 . 1 . . . . . . . . 5246 2 14 . 2 2 3 3 ASN HB2 H 1 2.82 0.02 . 2 . . . . . . . . 5246 2 15 . 2 2 3 3 ASN HB3 H 1 2.71 0.02 . 2 . . . . . . . . 5246 2 16 . 2 2 4 4 GLN H H 1 8.23 0.02 . 1 . . . . . . . . 5246 2 17 . 2 2 4 4 GLN HA H 1 4.49 0.02 . 1 . . . . . . . . 5246 2 18 . 2 2 4 4 GLN HB2 H 1 2.10 0.02 . 2 . . . . . . . . 5246 2 19 . 2 2 4 4 GLN HB3 H 1 1.93 0.02 . 2 . . . . . . . . 5246 2 20 . 2 2 4 4 GLN HG2 H 1 2.18 0.02 . 2 . . . . . . . . 5246 2 21 . 2 2 4 4 GLN HG3 H 1 2.08 0.02 . 2 . . . . . . . . 5246 2 22 . 2 2 5 5 HIS H H 1 8.55 0.02 . 1 . . . . . . . . 5246 2 23 . 2 2 5 5 HIS HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 2 24 . 2 2 5 5 HIS HB2 H 1 3.52 0.02 . 2 . . . . . . . . 5246 2 25 . 2 2 5 5 HIS HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5246 2 26 . 2 2 6 6 LEU H H 1 9.07 0.02 . 1 . . . . . . . . 5246 2 27 . 2 2 6 6 LEU HA H 1 4.59 0.02 . 1 . . . . . . . . 5246 2 28 . 2 2 6 6 LEU HB2 H 1 1.71 0.02 . 2 . . . . . . . . 5246 2 29 . 2 2 6 6 LEU HB3 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 30 . 2 2 6 6 LEU HG H 1 1.59 0.02 . 1 . . . . . . . . 5246 2 31 . 2 2 6 6 LEU HD11 H 1 0.80 0.02 . 2 . . . . . . . . 5246 2 32 . 2 2 6 6 LEU HD12 H 1 0.80 0.02 . 2 . . . . . . . . 5246 2 33 . 2 2 6 6 LEU HD13 H 1 0.80 0.02 . 2 . . . . . . . . 5246 2 34 . 2 2 6 6 LEU HD21 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 35 . 2 2 6 6 LEU HD22 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 36 . 2 2 6 6 LEU HD23 H 1 0.72 0.02 . 2 . . . . . . . . 5246 2 37 . 2 2 7 7 CYS H H 1 8.71 0.02 . 1 . . . . . . . . 5246 2 38 . 2 2 7 7 CYS HA H 1 5.00 0.02 . 1 . . . . . . . . 5246 2 39 . 2 2 7 7 CYS HB2 H 1 3.22 0.02 . 2 . . . . . . . . 5246 2 40 . 2 2 7 7 CYS HB3 H 1 2.92 0.02 . 2 . . . . . . . . 5246 2 41 . 2 2 8 8 GLY H H 1 9.44 0.02 . 1 . . . . . . . . 5246 2 42 . 2 2 8 8 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . 5246 2 43 . 2 2 8 8 GLY HA3 H 1 3.89 0.02 . 2 . . . . . . . . 5246 2 44 . 2 2 9 9 SER H H 1 9.10 0.02 . 1 . . . . . . . . 5246 2 45 . 2 2 9 9 SER HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 2 46 . 2 2 9 9 SER HB2 H 1 3.83 0.02 . 1 . . . . . . . . 5246 2 47 . 2 2 9 9 SER HB3 H 1 3.83 0.02 . 1 . . . . . . . . 5246 2 48 . 2 2 10 10 ASP H H 1 7.97 0.02 . 1 . . . . . . . . 5246 2 49 . 2 2 10 10 ASP HA H 1 4.41 0.02 . 1 . . . . . . . . 5246 2 50 . 2 2 10 10 ASP HB2 H 1 3.06 0.02 . 2 . . . . . . . . 5246 2 51 . 2 2 10 10 ASP HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5246 2 52 . 2 2 11 11 LEU H H 1 6.84 0.02 . 1 . . . . . . . . 5246 2 53 . 2 2 11 11 LEU HA H 1 3.89 0.02 . 1 . . . . . . . . 5246 2 54 . 2 2 11 11 LEU HB2 H 1 1.88 0.02 . 2 . . . . . . . . 5246 2 55 . 2 2 11 11 LEU HB3 H 1 1.17 0.02 . 2 . . . . . . . . 5246 2 56 . 2 2 11 11 LEU HG H 1 1.24 0.02 . 1 . . . . . . . . 5246 2 57 . 2 2 11 11 LEU HD11 H 1 0.79 0.02 . 2 . . . . . . . . 5246 2 58 . 2 2 11 11 LEU HD12 H 1 0.79 0.02 . 2 . . . . . . . . 5246 2 59 . 2 2 11 11 LEU HD13 H 1 0.79 0.02 . 2 . . . . . . . . 5246 2 60 . 2 2 11 11 LEU HD21 H 1 0.73 0.02 . 2 . . . . . . . . 5246 2 61 . 2 2 11 11 LEU HD22 H 1 0.73 0.02 . 2 . . . . . . . . 5246 2 62 . 2 2 11 11 LEU HD23 H 1 0.73 0.02 . 2 . . . . . . . . 5246 2 63 . 2 2 12 12 VAL H H 1 6.82 0.02 . 1 . . . . . . . . 5246 2 64 . 2 2 12 12 VAL HA H 1 3.32 0.02 . 1 . . . . . . . . 5246 2 65 . 2 2 12 12 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 5246 2 66 . 2 2 12 12 VAL HG11 H 1 0.99 0.02 . 1 . . . . . . . . 5246 2 67 . 2 2 12 12 VAL HG12 H 1 0.99 0.02 . 1 . . . . . . . . 5246 2 68 . 2 2 12 12 VAL HG13 H 1 0.99 0.02 . 1 . . . . . . . . 5246 2 69 . 2 2 13 13 GLU H H 1 8.06 0.02 . 1 . . . . . . . . 5246 2 70 . 2 2 13 13 GLU HA H 1 4.05 0.02 . 1 . . . . . . . . 5246 2 71 . 2 2 13 13 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5246 2 72 . 2 2 13 13 GLU HB3 H 1 2.09 0.02 . 2 . . . . . . . . 5246 2 73 . 2 2 13 13 GLU HG2 H 1 2.60 0.02 . 2 . . . . . . . . 5246 2 74 . 2 2 13 13 GLU HG3 H 1 2.43 0.02 . 2 . . . . . . . . 5246 2 75 . 2 2 14 14 ALA H H 1 7.67 0.02 . 1 . . . . . . . . 5246 2 76 . 2 2 14 14 ALA HA H 1 4.05 0.02 . 1 . . . . . . . . 5246 2 77 . 2 2 14 14 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 5246 2 78 . 2 2 14 14 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 5246 2 79 . 2 2 14 14 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 5246 2 80 . 2 2 15 15 LEU H H 1 8.07 0.02 . 1 . . . . . . . . 5246 2 81 . 2 2 15 15 LEU HA H 1 3.71 0.02 . 1 . . . . . . . . 5246 2 82 . 2 2 15 15 LEU HB2 H 1 1.06 0.02 . 2 . . . . . . . . 5246 2 83 . 2 2 15 15 LEU HB3 H 1 0.27 0.02 . 2 . . . . . . . . 5246 2 84 . 2 2 15 15 LEU HG H 1 1.23 0.02 . 1 . . . . . . . . 5246 2 85 . 2 2 15 15 LEU HD11 H 1 0.52 0.02 . 2 . . . . . . . . 5246 2 86 . 2 2 15 15 LEU HD12 H 1 0.52 0.02 . 2 . . . . . . . . 5246 2 87 . 2 2 15 15 LEU HD13 H 1 0.52 0.02 . 2 . . . . . . . . 5246 2 88 . 2 2 15 15 LEU HD21 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 2 89 . 2 2 15 15 LEU HD22 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 2 90 . 2 2 15 15 LEU HD23 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 2 91 . 2 2 16 16 TYR H H 1 8.29 0.02 . 1 . . . . . . . . 5246 2 92 . 2 2 16 16 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 2 93 . 2 2 16 16 TYR HB2 H 1 3.17 0.02 . 2 . . . . . . . . 5246 2 94 . 2 2 16 16 TYR HB3 H 1 3.13 0.02 . 2 . . . . . . . . 5246 2 95 . 2 2 16 16 TYR HD1 H 1 7.21 0.02 . 1 . . . . . . . . 5246 2 96 . 2 2 16 16 TYR HE1 H 1 6.80 0.02 . 1 . . . . . . . . 5246 2 97 . 2 2 17 17 LEU H H 1 7.72 0.02 . 1 . . . . . . . . 5246 2 98 . 2 2 17 17 LEU HA H 1 4.07 0.02 . 1 . . . . . . . . 5246 2 99 . 2 2 17 17 LEU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5246 2 100 . 2 2 17 17 LEU HB3 H 1 1.76 0.02 . 2 . . . . . . . . 5246 2 101 . 2 2 17 17 LEU HG H 1 1.78 0.02 . 1 . . . . . . . . 5246 2 102 . 2 2 17 17 LEU HD11 H 1 0.93 0.02 . 2 . . . . . . . . 5246 2 103 . 2 2 17 17 LEU HD12 H 1 0.93 0.02 . 2 . . . . . . . . 5246 2 104 . 2 2 17 17 LEU HD13 H 1 0.93 0.02 . 2 . . . . . . . . 5246 2 105 . 2 2 17 17 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 5246 2 106 . 2 2 17 17 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 5246 2 107 . 2 2 17 17 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 5246 2 108 . 2 2 18 18 VAL H H 1 8.34 0.02 . 1 . . . . . . . . 5246 2 109 . 2 2 18 18 VAL HA H 1 3.77 0.02 . 1 . . . . . . . . 5246 2 110 . 2 2 18 18 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . 5246 2 111 . 2 2 18 18 VAL HG11 H 1 1.01 0.02 . 2 . . . . . . . . 5246 2 112 . 2 2 18 18 VAL HG12 H 1 1.01 0.02 . 2 . . . . . . . . 5246 2 113 . 2 2 18 18 VAL HG13 H 1 1.01 0.02 . 2 . . . . . . . . 5246 2 114 . 2 2 18 18 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5246 2 115 . 2 2 18 18 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5246 2 116 . 2 2 18 18 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5246 2 117 . 2 2 19 19 CYS H H 1 8.84 0.02 . 1 . . . . . . . . 5246 2 118 . 2 2 19 19 CYS HA H 1 4.84 0.02 . 1 . . . . . . . . 5246 2 119 . 2 2 19 19 CYS HB2 H 1 3.32 0.02 . 2 . . . . . . . . 5246 2 120 . 2 2 19 19 CYS HB3 H 1 2.88 0.02 . 2 . . . . . . . . 5246 2 121 . 2 2 20 20 GLY H H 1 7.79 0.02 . 1 . . . . . . . . 5246 2 122 . 2 2 20 20 GLY HA2 H 1 3.99 0.02 . 2 . . . . . . . . 5246 2 123 . 2 2 20 20 GLY HA3 H 1 3.83 0.02 . 2 . . . . . . . . 5246 2 124 . 2 2 21 21 GLU H H 1 9.11 0.02 . 1 . . . . . . . . 5246 2 125 . 2 2 21 21 GLU HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 2 126 . 2 2 21 21 GLU HB2 H 1 2.21 0.02 . 2 . . . . . . . . 5246 2 127 . 2 2 21 21 GLU HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5246 2 128 . 2 2 21 21 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 5246 2 129 . 2 2 22 22 ARG H H 1 8.12 0.02 . 1 . . . . . . . . 5246 2 130 . 2 2 22 22 ARG HA H 1 4.19 0.02 . 1 . . . . . . . . 5246 2 131 . 2 2 22 22 ARG HB2 H 1 2.16 0.02 . 2 . . . . . . . . 5246 2 132 . 2 2 22 22 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . 5246 2 133 . 2 2 22 22 ARG HG2 H 1 1.90 0.02 . 2 . . . . . . . . 5246 2 134 . 2 2 22 22 ARG HG3 H 1 1.85 0.02 . 2 . . . . . . . . 5246 2 135 . 2 2 22 22 ARG HD2 H 1 3.39 0.02 . 2 . . . . . . . . 5246 2 136 . 2 2 22 22 ARG HD3 H 1 3.32 0.02 . 2 . . . . . . . . 5246 2 137 . 2 2 23 23 GLY H H 1 7.37 0.02 . 1 . . . . . . . . 5246 2 138 . 2 2 23 23 GLY HA2 H 1 4.13 0.02 . 2 . . . . . . . . 5246 2 139 . 2 2 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5246 2 140 . 2 2 24 24 PHE H H 1 7.55 0.02 . 1 . . . . . . . . 5246 2 141 . 2 2 24 24 PHE HA H 1 5.31 0.02 . 1 . . . . . . . . 5246 2 142 . 2 2 24 24 PHE HB2 H 1 3.07 0.02 . 2 . . . . . . . . 5246 2 143 . 2 2 24 24 PHE HB3 H 1 2.87 0.02 . 2 . . . . . . . . 5246 2 144 . 2 2 24 24 PHE HD1 H 1 6.66 0.02 . 1 . . . . . . . . 5246 2 145 . 2 2 24 24 PHE HE1 H 1 6.82 0.02 . 1 . . . . . . . . 5246 2 146 . 2 2 25 25 PHE H H 1 8.56 0.02 . 1 . . . . . . . . 5246 2 147 . 2 2 25 25 PHE HA H 1 4.94 0.02 . 1 . . . . . . . . 5246 2 148 . 2 2 25 25 PHE HB2 H 1 3.19 0.02 . 2 . . . . . . . . 5246 2 149 . 2 2 25 25 PHE HB3 H 1 3.04 0.02 . 2 . . . . . . . . 5246 2 150 . 2 2 25 25 PHE HD1 H 1 7.19 0.02 . 1 . . . . . . . . 5246 2 151 . 2 2 25 25 PHE HE1 H 1 7.26 0.02 . 1 . . . . . . . . 5246 2 152 . 2 2 26 26 TYR H H 1 8.31 0.02 . 1 . . . . . . . . 5246 2 153 . 2 2 26 26 TYR HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 2 154 . 2 2 26 26 TYR HB2 H 1 2.89 0.02 . 1 . . . . . . . . 5246 2 155 . 2 2 26 26 TYR HD1 H 1 7.10 0.02 . 1 . . . . . . . . 5246 2 156 . 2 2 26 26 TYR HE1 H 1 6.76 0.02 . 1 . . . . . . . . 5246 2 157 . 2 2 27 27 THR H H 1 7.80 0.02 . 1 . . . . . . . . 5246 2 158 . 2 2 27 27 THR HA H 1 4.59 0.02 . 1 . . . . . . . . 5246 2 159 . 2 2 27 27 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 5246 2 160 . 2 2 27 27 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 161 . 2 2 27 27 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 162 . 2 2 27 27 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 163 . 2 2 28 28 LYS H H 1 8.54 0.02 . 1 . . . . . . . . 5246 2 164 . 2 2 28 28 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 2 165 . 2 2 28 28 LYS HB2 H 1 1.80 0.02 . 2 . . . . . . . . 5246 2 166 . 2 2 28 28 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 5246 2 167 . 2 2 28 28 LYS HG2 H 1 1.42 0.02 . 1 . . . . . . . . 5246 2 168 . 2 2 28 28 LYS HD2 H 1 1.62 0.02 . 1 . . . . . . . . 5246 2 169 . 2 2 28 28 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 5246 2 170 . 2 2 29 29 PRO HA H 1 4.47 0.02 . 1 . . . . . . . . 5246 2 171 . 2 2 29 29 PRO HB2 H 1 2.29 0.02 . 2 . . . . . . . . 5246 2 172 . 2 2 29 29 PRO HB3 H 1 1.97 0.02 . 2 . . . . . . . . 5246 2 173 . 2 2 29 29 PRO HG2 H 1 1.97 0.02 . 1 . . . . . . . . 5246 2 174 . 2 2 29 29 PRO HD2 H 1 3.63 0.02 . 2 . . . . . . . . 5246 2 175 . 2 2 29 29 PRO HD3 H 1 3.53 0.02 . 2 . . . . . . . . 5246 2 176 . 2 2 30 30 THR H H 1 7.80 0.02 . 1 . . . . . . . . 5246 2 177 . 2 2 30 30 THR HA H 1 4.13 0.02 . 1 . . . . . . . . 5246 2 178 . 2 2 30 30 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 5246 2 179 . 2 2 30 30 THR HG21 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 180 . 2 2 30 30 THR HG22 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 181 . 2 2 30 30 THR HG23 H 1 1.20 0.02 . 1 . . . . . . . . 5246 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5246 3 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 IIL HA H 1 3.90 0.02 . 1 . . . . . . . . 5246 3 2 . 1 1 2 2 IIL HB H 1 1.47 0.02 . 1 . . . . . . . . 5246 3 3 . 1 1 2 2 IIL HG12 H 1 1.50 0.02 . 2 . . . . . . . . 5246 3 4 . 1 1 2 2 IIL HG13 H 1 1.03 0.02 . 2 . . . . . . . . 5246 3 5 . 1 1 2 2 IIL HG2 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 6 . 1 1 2 2 IIL HD1 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 7 . 1 1 3 3 VAL HA H 1 3.57 0.02 . 1 . . . . . . . . 5246 3 8 . 1 1 3 3 VAL HB H 1 1.96 0.02 . 1 . . . . . . . . 5246 3 9 . 1 1 3 3 VAL HG11 H 1 1.02 0.02 . 2 . . . . . . . . 5246 3 10 . 1 1 3 3 VAL HG12 H 1 1.02 0.02 . 2 . . . . . . . . 5246 3 11 . 1 1 3 3 VAL HG13 H 1 1.02 0.02 . 2 . . . . . . . . 5246 3 12 . 1 1 3 3 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5246 3 13 . 1 1 3 3 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5246 3 14 . 1 1 3 3 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5246 3 15 . 1 1 5 5 GLN HA H 1 4.10 0.02 . 1 . . . . . . . . 5246 3 16 . 1 1 5 5 GLN HB2 H 1 2.14 0.02 . 2 . . . . . . . . 5246 3 17 . 1 1 5 5 GLN HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5246 3 18 . 1 1 5 5 GLN HG2 H 1 2.23 0.02 . 1 . . . . . . . . 5246 3 19 . 1 1 6 6 CYS H H 1 8.26 0.02 . 1 . . . . . . . . 5246 3 20 . 1 1 6 6 CYS HA H 1 4.95 0.02 . 1 . . . . . . . . 5246 3 21 . 1 1 6 6 CYS HB2 H 1 3.20 0.02 . 2 . . . . . . . . 5246 3 22 . 1 1 6 6 CYS HB3 H 1 2.86 0.02 . 2 . . . . . . . . 5246 3 23 . 1 1 7 7 CYS HA H 1 4.88 0.02 . 1 . . . . . . . . 5246 3 24 . 1 1 7 7 CYS HB2 H 1 3.83 0.02 . 2 . . . . . . . . 5246 3 25 . 1 1 7 7 CYS HB3 H 1 3.40 0.02 . 2 . . . . . . . . 5246 3 26 . 1 1 8 8 THR HA H 1 4.07 0.02 . 1 . . . . . . . . 5246 3 27 . 1 1 8 8 THR HB H 1 4.66 0.02 . 1 . . . . . . . . 5246 3 28 . 1 1 8 8 THR HG21 H 1 1.25 0.02 . 1 . . . . . . . . 5246 3 29 . 1 1 8 8 THR HG22 H 1 1.25 0.02 . 1 . . . . . . . . 5246 3 30 . 1 1 8 8 THR HG23 H 1 1.25 0.02 . 1 . . . . . . . . 5246 3 31 . 1 1 9 9 SER HA H 1 4.70 0.02 . 1 . . . . . . . . 5246 3 32 . 1 1 9 9 SER HB2 H 1 3.95 0.02 . 2 . . . . . . . . 5246 3 33 . 1 1 9 9 SER HB3 H 1 3.80 0.02 . 2 . . . . . . . . 5246 3 34 . 1 1 10 10 ILE HA H 1 4.33 0.02 . 1 . . . . . . . . 5246 3 35 . 1 1 10 10 ILE HB H 1 1.51 0.02 . 1 . . . . . . . . 5246 3 36 . 1 1 10 10 ILE HG12 H 1 1.12 0.02 . 1 . . . . . . . . 5246 3 37 . 1 1 10 10 ILE HG13 H 1 1.12 0.02 . 1 . . . . . . . . 5246 3 38 . 1 1 10 10 ILE HG21 H 1 0.62 0.02 . 1 . . . . . . . . 5246 3 39 . 1 1 10 10 ILE HG22 H 1 0.62 0.02 . 1 . . . . . . . . 5246 3 40 . 1 1 10 10 ILE HG23 H 1 0.62 0.02 . 1 . . . . . . . . 5246 3 41 . 1 1 10 10 ILE HD11 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 42 . 1 1 10 10 ILE HD12 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 43 . 1 1 10 10 ILE HD13 H 1 0.50 0.02 . 1 . . . . . . . . 5246 3 44 . 1 1 12 12 SER HA H 1 4.62 0.02 . 1 . . . . . . . . 5246 3 45 . 1 1 12 12 SER HB2 H 1 4.07 0.02 . 2 . . . . . . . . 5246 3 46 . 1 1 12 12 SER HB3 H 1 3.94 0.02 . 2 . . . . . . . . 5246 3 47 . 1 1 13 13 LEU H H 1 8.73 0.02 . 1 . . . . . . . . 5246 3 48 . 1 1 13 13 LEU HA H 1 3.97 0.02 . 1 . . . . . . . . 5246 3 49 . 1 1 13 13 LEU HB2 H 1 1.53 0.02 . 2 . . . . . . . . 5246 3 50 . 1 1 13 13 LEU HB3 H 1 1.48 0.02 . 2 . . . . . . . . 5246 3 51 . 1 1 13 13 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 5246 3 52 . 1 1 13 13 LEU HD11 H 1 0.90 0.02 . 1 . . . . . . . . 5246 3 53 . 1 1 13 13 LEU HD12 H 1 0.90 0.02 . 1 . . . . . . . . 5246 3 54 . 1 1 13 13 LEU HD13 H 1 0.90 0.02 . 1 . . . . . . . . 5246 3 55 . 1 1 13 13 LEU HD21 H 1 0.82 0.02 . 1 . . . . . . . . 5246 3 56 . 1 1 13 13 LEU HD22 H 1 0.82 0.02 . 1 . . . . . . . . 5246 3 57 . 1 1 13 13 LEU HD23 H 1 0.82 0.02 . 1 . . . . . . . . 5246 3 58 . 1 1 14 14 TYR H H 1 7.57 0.02 . 1 . . . . . . . . 5246 3 59 . 1 1 14 14 TYR HA H 1 4.36 0.02 . 1 . . . . . . . . 5246 3 60 . 1 1 14 14 TYR HB2 H 1 3.01 0.02 . 1 . . . . . . . . 5246 3 61 . 1 1 14 14 TYR HB3 H 1 3.01 0.02 . 1 . . . . . . . . 5246 3 62 . 1 1 14 14 TYR HD1 H 1 7.12 0.02 . 1 . . . . . . . . 5246 3 63 . 1 1 14 14 TYR HE1 H 1 6.85 0.02 . 1 . . . . . . . . 5246 3 64 . 1 1 15 15 GLN H H 1 7.53 0.02 . 1 . . . . . . . . 5246 3 65 . 1 1 15 15 GLN HA H 1 4.00 0.02 . 1 . . . . . . . . 5246 3 66 . 1 1 15 15 GLN HG2 H 1 2.37 0.02 . 2 . . . . . . . . 5246 3 67 . 1 1 15 15 GLN HG3 H 1 2.19 0.02 . 2 . . . . . . . . 5246 3 68 . 1 1 16 16 LEU H H 1 7.85 0.02 . 1 . . . . . . . . 5246 3 69 . 1 1 16 16 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 5246 3 70 . 1 1 16 16 LEU HB2 H 1 1.96 0.02 . 2 . . . . . . . . 5246 3 71 . 1 1 16 16 LEU HB3 H 1 1.48 0.02 . 2 . . . . . . . . 5246 3 72 . 1 1 16 16 LEU HG H 1 1.71 0.02 . 1 . . . . . . . . 5246 3 73 . 1 1 16 16 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . 5246 3 74 . 1 1 16 16 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . 5246 3 75 . 1 1 16 16 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . 5246 3 76 . 1 1 16 16 LEU HD21 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 77 . 1 1 16 16 LEU HD22 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 78 . 1 1 16 16 LEU HD23 H 1 0.68 0.02 . 1 . . . . . . . . 5246 3 79 . 1 1 17 17 GLU H H 1 7.87 0.02 . 1 . . . . . . . . 5246 3 80 . 1 1 17 17 GLU HA H 1 4.18 0.02 . 1 . . . . . . . . 5246 3 81 . 1 1 17 17 GLU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 5246 3 82 . 1 1 17 17 GLU HB3 H 1 1.99 0.02 . 1 . . . . . . . . 5246 3 83 . 1 1 17 17 GLU HG2 H 1 2.36 0.02 . 2 . . . . . . . . 5246 3 84 . 1 1 17 17 GLU HG3 H 1 2.20 0.02 . 2 . . . . . . . . 5246 3 85 . 1 1 18 18 ASN H H 1 7.32 0.02 . 1 . . . . . . . . 5246 3 86 . 1 1 18 18 ASN HA H 1 4.43 0.02 . 1 . . . . . . . . 5246 3 87 . 1 1 18 18 ASN HB2 H 1 2.57 0.02 . 2 . . . . . . . . 5246 3 88 . 1 1 18 18 ASN HB3 H 1 2.47 0.02 . 2 . . . . . . . . 5246 3 89 . 1 1 19 19 TYR H H 1 7.87 0.02 . 1 . . . . . . . . 5246 3 90 . 1 1 19 19 TYR HA H 1 4.20 0.02 . 1 . . . . . . . . 5246 3 91 . 1 1 19 19 TYR HB2 H 1 3.52 0.02 . 2 . . . . . . . . 5246 3 92 . 1 1 19 19 TYR HB3 H 1 2.63 0.02 . 2 . . . . . . . . 5246 3 93 . 1 1 19 19 TYR HD1 H 1 7.23 0.02 . 1 . . . . . . . . 5246 3 94 . 1 1 19 19 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5246 3 95 . 1 1 20 20 CYS H H 1 7.17 0.02 . 1 . . . . . . . . 5246 3 96 . 1 1 20 20 CYS HA H 1 5.12 0.02 . 1 . . . . . . . . 5246 3 97 . 1 1 20 20 CYS HB2 H 1 3.30 0.02 . 2 . . . . . . . . 5246 3 98 . 1 1 20 20 CYS HB3 H 1 2.78 0.02 . 2 . . . . . . . . 5246 3 99 . 1 1 21 21 ASN H H 1 8.02 0.02 . 1 . . . . . . . . 5246 3 100 . 1 1 21 21 ASN HA H 1 4.50 0.02 . 1 . . . . . . . . 5246 3 101 . 1 1 21 21 ASN HB2 H 1 2.77 0.02 . 2 . . . . . . . . 5246 3 102 . 1 1 21 21 ASN HB3 H 1 2.58 0.02 . 2 . . . . . . . . 5246 3 103 . 1 1 21 21 ASN HD21 H 1 7.47 0.02 . 2 . . . . . . . . 5246 3 104 . 1 1 21 21 ASN HD22 H 1 6.38 0.02 . 2 . . . . . . . . 5246 3 stop_ save_ save_shift_set_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_4 _Assigned_chem_shift_list.Entry_ID 5246 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5246 4 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 . 2 2 1 1 PHE HA H 1 3.94 0.02 . 1 . . . . . . . . 5246 4 2 . 2 2 1 1 PHE HB2 H 1 3.20 0.02 . 2 . . . . . . . . 5246 4 3 . 2 2 1 1 PHE HB3 H 1 3.03 0.02 . 2 . . . . . . . . 5246 4 4 . 2 2 3 3 ASN HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 4 5 . 2 2 3 3 ASN HB2 H 1 2.83 0.02 . 2 . . . . . . . . 5246 4 6 . 2 2 3 3 ASN HB3 H 1 2.73 0.02 . 2 . . . . . . . . 5246 4 7 . 2 2 4 4 GLN HA H 1 4.47 0.02 . 1 . . . . . . . . 5246 4 8 . 2 2 4 4 GLN HB2 H 1 1.92 0.02 . 1 . . . . . . . . 5246 4 9 . 2 2 4 4 GLN HG2 H 1 2.10 0.02 . 1 . . . . . . . . 5246 4 10 . 2 2 5 5 HIS HA H 1 4.34 0.02 . 1 . . . . . . . . 5246 4 11 . 2 2 5 5 HIS HB2 H 1 3.44 0.02 . 2 . . . . . . . . 5246 4 12 . 2 2 5 5 HIS HB3 H 1 3.08 0.02 . 2 . . . . . . . . 5246 4 13 . 2 2 6 6 LEU H H 1 8.92 0.02 . 1 . . . . . . . . 5246 4 14 . 2 2 6 6 LEU HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 4 15 . 2 2 6 6 LEU HB2 H 1 1.70 0.02 . 2 . . . . . . . . 5246 4 16 . 2 2 6 6 LEU HB3 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 17 . 2 2 6 6 LEU HG H 1 1.54 0.02 . 1 . . . . . . . . 5246 4 18 . 2 2 6 6 LEU HD11 H 1 0.90 0.02 . 2 . . . . . . . . 5246 4 19 . 2 2 6 6 LEU HD12 H 1 0.90 0.02 . 2 . . . . . . . . 5246 4 20 . 2 2 6 6 LEU HD13 H 1 0.90 0.02 . 2 . . . . . . . . 5246 4 21 . 2 2 6 6 LEU HD21 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 22 . 2 2 6 6 LEU HD22 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 23 . 2 2 6 6 LEU HD23 H 1 0.80 0.02 . 2 . . . . . . . . 5246 4 24 . 2 2 7 7 CYS H H 1 8.63 0.02 . 1 . . . . . . . . 5246 4 25 . 2 2 7 7 CYS HA H 1 4.98 0.02 . 1 . . . . . . . . 5246 4 26 . 2 2 7 7 CYS HB2 H 1 3.22 0.02 . 2 . . . . . . . . 5246 4 27 . 2 2 7 7 CYS HB3 H 1 2.93 0.02 . 2 . . . . . . . . 5246 4 28 . 2 2 8 8 GLY HA2 H 1 4.00 0.02 . 2 . . . . . . . . 5246 4 29 . 2 2 8 8 GLY HA3 H 1 3.86 0.02 . 2 . . . . . . . . 5246 4 30 . 2 2 9 9 SER HA H 1 4.15 0.02 . 1 . . . . . . . . 5246 4 31 . 2 2 9 9 SER HB2 H 1 4.02 0.02 . 2 . . . . . . . . 5246 4 32 . 2 2 9 9 SER HB3 H 1 3.92 0.02 . 2 . . . . . . . . 5246 4 33 . 2 2 10 10 ASP H H 1 7.98 0.02 . 1 . . . . . . . . 5246 4 34 . 2 2 10 10 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 4 35 . 2 2 10 10 ASP HB2 H 1 3.00 0.02 . 2 . . . . . . . . 5246 4 36 . 2 2 10 10 ASP HB3 H 1 2.65 0.02 . 2 . . . . . . . . 5246 4 37 . 2 2 11 11 LEU H H 1 6.93 0.02 . 1 . . . . . . . . 5246 4 38 . 2 2 11 11 LEU HA H 1 3.88 0.02 . 1 . . . . . . . . 5246 4 39 . 2 2 11 11 LEU HB2 H 1 1.85 0.02 . 2 . . . . . . . . 5246 4 40 . 2 2 11 11 LEU HB3 H 1 1.16 0.02 . 2 . . . . . . . . 5246 4 41 . 2 2 11 11 LEU HG H 1 1.23 0.02 . 1 . . . . . . . . 5246 4 42 . 2 2 11 11 LEU HD11 H 1 0.75 0.02 . 2 . . . . . . . . 5246 4 43 . 2 2 11 11 LEU HD12 H 1 0.75 0.02 . 2 . . . . . . . . 5246 4 44 . 2 2 11 11 LEU HD13 H 1 0.75 0.02 . 2 . . . . . . . . 5246 4 45 . 2 2 11 11 LEU HD21 H 1 0.63 0.02 . 2 . . . . . . . . 5246 4 46 . 2 2 11 11 LEU HD22 H 1 0.63 0.02 . 2 . . . . . . . . 5246 4 47 . 2 2 11 11 LEU HD23 H 1 0.63 0.02 . 2 . . . . . . . . 5246 4 48 . 2 2 12 12 VAL H H 1 7.13 0.02 . 1 . . . . . . . . 5246 4 49 . 2 2 12 12 VAL HA H 1 3.20 0.02 . 1 . . . . . . . . 5246 4 50 . 2 2 12 12 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 5246 4 51 . 2 2 12 12 VAL HG11 H 1 1.06 0.02 . 2 . . . . . . . . 5246 4 52 . 2 2 12 12 VAL HG12 H 1 1.06 0.02 . 2 . . . . . . . . 5246 4 53 . 2 2 12 12 VAL HG13 H 1 1.06 0.02 . 2 . . . . . . . . 5246 4 54 . 2 2 12 12 VAL HG21 H 1 0.98 0.02 . 2 . . . . . . . . 5246 4 55 . 2 2 12 12 VAL HG22 H 1 0.98 0.02 . 2 . . . . . . . . 5246 4 56 . 2 2 12 12 VAL HG23 H 1 0.98 0.02 . 2 . . . . . . . . 5246 4 57 . 2 2 13 13 GLU HA H 1 4.06 0.02 . 1 . . . . . . . . 5246 4 58 . 2 2 13 13 GLU HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5246 4 59 . 2 2 13 13 GLU HB3 H 1 2.07 0.02 . 2 . . . . . . . . 5246 4 60 . 2 2 13 13 GLU HG2 H 1 2.54 0.02 . 1 . . . . . . . . 5246 4 61 . 2 2 14 14 ALA H H 1 7.56 0.02 . 1 . . . . . . . . 5246 4 62 . 2 2 14 14 ALA HA H 1 4.13 0.02 . 1 . . . . . . . . 5246 4 63 . 2 2 14 14 ALA HB1 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 64 . 2 2 14 14 ALA HB2 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 65 . 2 2 14 14 ALA HB3 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 66 . 2 2 15 15 LEU H H 1 8.03 0.02 . 1 . . . . . . . . 5246 4 67 . 2 2 15 15 LEU HA H 1 3.72 0.02 . 1 . . . . . . . . 5246 4 68 . 2 2 15 15 LEU HB2 H 1 1.07 0.02 . 2 . . . . . . . . 5246 4 69 . 2 2 15 15 LEU HB3 H 1 0.28 0.02 . 2 . . . . . . . . 5246 4 70 . 2 2 15 15 LEU HG H 1 1.20 0.02 . 1 . . . . . . . . 5246 4 71 . 2 2 15 15 LEU HD11 H 1 0.50 0.02 . 2 . . . . . . . . 5246 4 72 . 2 2 15 15 LEU HD12 H 1 0.50 0.02 . 2 . . . . . . . . 5246 4 73 . 2 2 15 15 LEU HD13 H 1 0.50 0.02 . 2 . . . . . . . . 5246 4 74 . 2 2 15 15 LEU HD21 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 4 75 . 2 2 15 15 LEU HD22 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 4 76 . 2 2 15 15 LEU HD23 H 1 -0.02 0.02 . 2 . . . . . . . . 5246 4 77 . 2 2 16 16 TYR H H 1 8.23 0.02 . 1 . . . . . . . . 5246 4 78 . 2 2 16 16 TYR HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 4 79 . 2 2 16 16 TYR HB2 H 1 3.15 0.02 . 1 . . . . . . . . 5246 4 80 . 2 2 16 16 TYR HB3 H 1 3.15 0.02 . 1 . . . . . . . . 5246 4 81 . 2 2 16 16 TYR HD1 H 1 7.23 0.02 . 1 . . . . . . . . 5246 4 82 . 2 2 16 16 TYR HE1 H 1 6.78 0.02 . 1 . . . . . . . . 5246 4 83 . 2 2 17 17 LEU H H 1 7.63 0.02 . 1 . . . . . . . . 5246 4 84 . 2 2 17 17 LEU HA H 1 4.08 0.02 . 1 . . . . . . . . 5246 4 85 . 2 2 17 17 LEU HB2 H 1 1.90 0.02 . 2 . . . . . . . . 5246 4 86 . 2 2 17 17 LEU HB3 H 1 1.77 0.02 . 2 . . . . . . . . 5246 4 87 . 2 2 17 17 LEU HG H 1 1.77 0.02 . 1 . . . . . . . . 5246 4 88 . 2 2 17 17 LEU HD11 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 89 . 2 2 17 17 LEU HD12 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 90 . 2 2 17 17 LEU HD13 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 91 . 2 2 17 17 LEU HD21 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 92 . 2 2 17 17 LEU HD22 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 93 . 2 2 17 17 LEU HD23 H 1 0.94 0.02 . 1 . . . . . . . . 5246 4 94 . 2 2 18 18 VAL H H 1 8.17 0.02 . 1 . . . . . . . . 5246 4 95 . 2 2 18 18 VAL HA H 1 3.82 0.02 . 1 . . . . . . . . 5246 4 96 . 2 2 18 18 VAL HB H 1 1.97 0.02 . 1 . . . . . . . . 5246 4 97 . 2 2 18 18 VAL HG11 H 1 1.04 0.02 . 2 . . . . . . . . 5246 4 98 . 2 2 18 18 VAL HG12 H 1 1.04 0.02 . 2 . . . . . . . . 5246 4 99 . 2 2 18 18 VAL HG13 H 1 1.04 0.02 . 2 . . . . . . . . 5246 4 100 . 2 2 18 18 VAL HG21 H 1 0.89 0.02 . 2 . . . . . . . . 5246 4 101 . 2 2 18 18 VAL HG22 H 1 0.89 0.02 . 2 . . . . . . . . 5246 4 102 . 2 2 18 18 VAL HG23 H 1 0.89 0.02 . 2 . . . . . . . . 5246 4 103 . 2 2 19 19 CYS H H 1 8.82 0.02 . 1 . . . . . . . . 5246 4 104 . 2 2 19 19 CYS HA H 1 4.80 0.02 . 1 . . . . . . . . 5246 4 105 . 2 2 19 19 CYS HB2 H 1 3.30 0.02 . 2 . . . . . . . . 5246 4 106 . 2 2 19 19 CYS HB3 H 1 2.83 0.02 . 2 . . . . . . . . 5246 4 107 . 2 2 20 20 GLY H H 1 7.78 0.02 . 1 . . . . . . . . 5246 4 108 . 2 2 20 20 GLY HA2 H 1 4.03 0.02 . 2 . . . . . . . . 5246 4 109 . 2 2 20 20 GLY HA3 H 1 3.93 0.02 . 2 . . . . . . . . 5246 4 110 . 2 2 21 21 GLU HA H 1 4.10 0.02 . 1 . . . . . . . . 5246 4 111 . 2 2 21 21 GLU HB2 H 1 2.16 0.02 . 1 . . . . . . . . 5246 4 112 . 2 2 21 21 GLU HG2 H 1 2.26 0.02 . 1 . . . . . . . . 5246 4 113 . 2 2 22 22 ARG H H 1 8.07 0.02 . 1 . . . . . . . . 5246 4 114 . 2 2 22 22 ARG HA H 1 4.15 0.02 . 1 . . . . . . . . 5246 4 115 . 2 2 22 22 ARG HB2 H 1 2.13 0.02 . 2 . . . . . . . . 5246 4 116 . 2 2 22 22 ARG HB3 H 1 2.07 0.02 . 2 . . . . . . . . 5246 4 117 . 2 2 22 22 ARG HG2 H 1 1.85 0.02 . 1 . . . . . . . . 5246 4 118 . 2 2 22 22 ARG HG3 H 1 1.85 0.02 . 1 . . . . . . . . 5246 4 119 . 2 2 22 22 ARG HD2 H 1 3.37 0.02 . 2 . . . . . . . . 5246 4 120 . 2 2 22 22 ARG HD3 H 1 3.30 0.02 . 2 . . . . . . . . 5246 4 121 . 2 2 23 23 GLY H H 1 7.34 0.02 . 1 . . . . . . . . 5246 4 122 . 2 2 23 23 GLY HA2 H 1 4.15 0.02 . 2 . . . . . . . . 5246 4 123 . 2 2 23 23 GLY HA3 H 1 3.80 0.02 . 2 . . . . . . . . 5246 4 124 . 2 2 24 24 PHE H H 1 7.53 0.02 . 1 . . . . . . . . 5246 4 125 . 2 2 24 24 PHE HA H 1 5.30 0.02 . 1 . . . . . . . . 5246 4 126 . 2 2 24 24 PHE HB2 H 1 3.08 0.02 . 2 . . . . . . . . 5246 4 127 . 2 2 24 24 PHE HB3 H 1 2.86 0.02 . 2 . . . . . . . . 5246 4 128 . 2 2 24 24 PHE HD1 H 1 6.63 0.02 . 1 . . . . . . . . 5246 4 129 . 2 2 24 24 PHE HE1 H 1 6.79 0.02 . 1 . . . . . . . . 5246 4 130 . 2 2 25 25 PHE H H 1 8.53 0.02 . 1 . . . . . . . . 5246 4 131 . 2 2 25 25 PHE HA H 1 4.80 0.02 . 1 . . . . . . . . 5246 4 132 . 2 2 25 25 PHE HB2 H 1 3.27 0.02 . 2 . . . . . . . . 5246 4 133 . 2 2 25 25 PHE HB3 H 1 3.18 0.02 . 2 . . . . . . . . 5246 4 134 . 2 2 25 25 PHE HD1 H 1 7.19 0.02 . 1 . . . . . . . . 5246 4 135 . 2 2 25 25 PHE HE1 H 1 7.27 0.02 . 1 . . . . . . . . 5246 4 136 . 2 2 26 26 TYR H H 1 8.26 0.02 . 1 . . . . . . . . 5246 4 137 . 2 2 26 26 TYR HA H 1 4.55 0.02 . 1 . . . . . . . . 5246 4 138 . 2 2 26 26 TYR HB2 H 1 3.01 0.02 . 1 . . . . . . . . 5246 4 139 . 2 2 26 26 TYR HD1 H 1 7.13 0.02 . 1 . . . . . . . . 5246 4 140 . 2 2 26 26 TYR HE1 H 1 6.74 0.02 . 1 . . . . . . . . 5246 4 141 . 2 2 27 27 THR H H 1 7.73 0.02 . 1 . . . . . . . . 5246 4 142 . 2 2 27 27 THR HA H 1 4.57 0.02 . 1 . . . . . . . . 5246 4 143 . 2 2 27 27 THR HB H 1 4.13 0.02 . 1 . . . . . . . . 5246 4 144 . 2 2 28 28 LYS HA H 1 4.38 0.02 . 1 . . . . . . . . 5246 4 145 . 2 2 28 28 LYS HB2 H 1 1.78 0.02 . 2 . . . . . . . . 5246 4 146 . 2 2 28 28 LYS HB3 H 1 1.70 0.02 . 2 . . . . . . . . 5246 4 147 . 2 2 28 28 LYS HG2 H 1 1.40 0.02 . 1 . . . . . . . . 5246 4 148 . 2 2 28 28 LYS HD2 H 1 1.63 0.02 . 1 . . . . . . . . 5246 4 149 . 2 2 28 28 LYS HE2 H 1 2.90 0.02 . 1 . . . . . . . . 5246 4 150 . 2 2 29 29 PRO HA H 1 4.46 0.02 . 1 . . . . . . . . 5246 4 151 . 2 2 29 29 PRO HB2 H 1 2.27 0.02 . 2 . . . . . . . . 5246 4 152 . 2 2 29 29 PRO HB3 H 1 2.00 0.02 . 2 . . . . . . . . 5246 4 153 . 2 2 29 29 PRO HG2 H 1 1.96 0.02 . 1 . . . . . . . . 5246 4 154 . 2 2 29 29 PRO HD2 H 1 3.66 0.02 . 2 . . . . . . . . 5246 4 155 . 2 2 29 29 PRO HD3 H 1 3.54 0.02 . 2 . . . . . . . . 5246 4 156 . 2 2 30 30 THR H H 1 7.73 0.02 . 1 . . . . . . . . 5246 4 157 . 2 2 30 30 THR HA H 1 4.12 0.02 . 1 . . . . . . . . 5246 4 158 . 2 2 30 30 THR HB H 1 4.22 0.02 . 1 . . . . . . . . 5246 4 159 . 2 2 30 30 THR HG21 H 1 1.19 0.02 . 1 . . . . . . . . 5246 4 160 . 2 2 30 30 THR HG22 H 1 1.19 0.02 . 1 . . . . . . . . 5246 4 161 . 2 2 30 30 THR HG23 H 1 1.19 0.02 . 1 . . . . . . . . 5246 4 stop_ save_