data_19218 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19218 _Entry.Title ; Solution structure of yeast dithiol glutaredoxin Grx8 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-05-02 _Entry.Accession_date 2013-05-02 _Entry.Last_release_date 2015-09-01 _Entry.Original_release_date 2015-09-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Yajun Tang . . . 19218 2 Jiahai Zhang . . . 19218 3 Congzhao Zhou . . . 19218 4 Yunyu Shi . . . 19218 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' . 19218 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Amino Acid Sequence' . 19218 'GSH-dependenet oxireductase' . 19218 Glutaredoxins . 19218 Glutathione . 19218 'Glutathione Disulfide' . 19218 'Molecular Sequence Data' . 19218 'Nuclear Magnetic Resonance' . 19218 Oxidation-Reduction . 19218 'Protein Structure' . 19218 'Saccharomyces cerevisiae' . 19218 'Saccharomyces cerevisiae Proteins' . 19218 'Sequence Alignment' . 19218 Tertiary . 19218 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19218 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 89 19218 '15N chemical shifts' 32 19218 '1H chemical shifts' 218 19218 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 . . 2015-09-01 2013-04-06 update BMRB 'update ambiguity codes' 19218 1 . . 2013-05-28 2013-04-06 original author 'original release' 19218 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19218 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24611845 _Citation.Full_citation . _Citation.Title ; Structure-guided activity enhancement and catalytic mechanism of yeast grx8. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 13 _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 2185 _Citation.Page_last 2196 _Citation.Year 2014 _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 Yajun Tang . . . 19218 1 2 Jiahai Zhang . . . 19218 1 3 Jiang Yu . . . 19218 1 4 Ling Xu . . . 19218 1 5 Jihui Wu . . . 19218 1 6 Cong-Zhao Zhou . . . 19218 1 7 Yunyu Shi . . . 19218 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19218 _Assembly.ID 1 _Assembly.Name Grx8 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Grx8 1 $Grx8 A . yes native no no . . . 19218 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Grx8 _Entity.Sf_category entity _Entity.Sf_framecode Grx8 _Entity.Entry_ID 19218 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Grx8 _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 ; MSAFVTKAEEMIKSHPYFQL SASWCPDCVYANSIWNKLNV QDKVFVFDIGSLPRNEQEKW RIAFQKVVGSRNLPTIVVNG KFWGTESQLHRFEAKGTLEE ELTKIGLLP ; _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 109 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12534.485 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M80 . "Solution Structure Of Yeast Dithiol Glutaredoxin Grx8" . . . . . 100.00 117 100.00 100.00 1.82e-74 . . . . 19218 1 2 no DBJ GAA25226 . "K7_Ylr364wp [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 3 no EMBL CAY81589 . "Grx8p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 4 no GB AAB67570 . "Ylr364wp [Saccharomyces cerevisiae]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 5 no GB AAS56547 . "YLR364W [Saccharomyces cerevisiae]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 6 no GB AHY78720 . "Grx8p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 7 no GB AJP40497 . "Grx8p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 8 no GB AJV46402 . "Grx8p [Saccharomyces cerevisiae YJM1083]" . . . . . 100.00 109 98.17 98.17 8.94e-73 . . . . 19218 1 9 no REF NP_013468 . "glutathione-disulfide reductase GRX8 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 10 no SP Q05926 . "RecName: Full=Glutaredoxin-8; AltName: Full=Glutathione-dependent oxidoreductase 8" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 1 11 no TPG DAA09669 . "TPA: glutathione-disulfide reductase GRX8 [Saccharomyces cerevisiae S288c]" . . . . . 100.00 109 100.00 100.00 1.84e-74 . . . . 19218 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 9 MET . 19218 1 2 10 SER . 19218 1 3 11 ALA . 19218 1 4 12 PHE . 19218 1 5 13 VAL . 19218 1 6 14 THR . 19218 1 7 15 LYS . 19218 1 8 16 ALA . 19218 1 9 17 GLU . 19218 1 10 18 GLU . 19218 1 11 19 MET . 19218 1 12 20 ILE . 19218 1 13 21 LYS . 19218 1 14 22 SER . 19218 1 15 23 HIS . 19218 1 16 24 PRO . 19218 1 17 25 TYR . 19218 1 18 26 PHE . 19218 1 19 27 GLN . 19218 1 20 28 LEU . 19218 1 21 29 SER . 19218 1 22 30 ALA . 19218 1 23 31 SER . 19218 1 24 32 TRP . 19218 1 25 33 CYS . 19218 1 26 34 PRO . 19218 1 27 35 ASP . 19218 1 28 36 CYS . 19218 1 29 37 VAL . 19218 1 30 38 TYR . 19218 1 31 39 ALA . 19218 1 32 40 ASN . 19218 1 33 41 SER . 19218 1 34 42 ILE . 19218 1 35 43 TRP . 19218 1 36 44 ASN . 19218 1 37 45 LYS . 19218 1 38 46 LEU . 19218 1 39 47 ASN . 19218 1 40 48 VAL . 19218 1 41 49 GLN . 19218 1 42 50 ASP . 19218 1 43 51 LYS . 19218 1 44 52 VAL . 19218 1 45 53 PHE . 19218 1 46 54 VAL . 19218 1 47 55 PHE . 19218 1 48 56 ASP . 19218 1 49 57 ILE . 19218 1 50 58 GLY . 19218 1 51 59 SER . 19218 1 52 60 LEU . 19218 1 53 61 PRO . 19218 1 54 62 ARG . 19218 1 55 63 ASN . 19218 1 56 64 GLU . 19218 1 57 65 GLN . 19218 1 58 66 GLU . 19218 1 59 67 LYS . 19218 1 60 68 TRP . 19218 1 61 69 ARG . 19218 1 62 70 ILE . 19218 1 63 71 ALA . 19218 1 64 72 PHE . 19218 1 65 73 GLN . 19218 1 66 74 LYS . 19218 1 67 75 VAL . 19218 1 68 76 VAL . 19218 1 69 77 GLY . 19218 1 70 78 SER . 19218 1 71 79 ARG . 19218 1 72 80 ASN . 19218 1 73 81 LEU . 19218 1 74 82 PRO . 19218 1 75 83 THR . 19218 1 76 84 ILE . 19218 1 77 85 VAL . 19218 1 78 86 VAL . 19218 1 79 87 ASN . 19218 1 80 88 GLY . 19218 1 81 89 LYS . 19218 1 82 90 PHE . 19218 1 83 91 TRP . 19218 1 84 92 GLY . 19218 1 85 93 THR . 19218 1 86 94 GLU . 19218 1 87 95 SER . 19218 1 88 96 GLN . 19218 1 89 97 LEU . 19218 1 90 98 HIS . 19218 1 91 99 ARG . 19218 1 92 100 PHE . 19218 1 93 101 GLU . 19218 1 94 102 ALA . 19218 1 95 103 LYS . 19218 1 96 104 GLY . 19218 1 97 105 THR . 19218 1 98 106 LEU . 19218 1 99 107 GLU . 19218 1 100 108 GLU . 19218 1 101 109 GLU . 19218 1 102 110 LEU . 19218 1 103 111 THR . 19218 1 104 112 LYS . 19218 1 105 113 ILE . 19218 1 106 114 GLY . 19218 1 107 115 LEU . 19218 1 108 116 LEU . 19218 1 109 117 PRO . 19218 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 . MET 1 1 19218 1 . SER 2 2 19218 1 . ALA 3 3 19218 1 . PHE 4 4 19218 1 . VAL 5 5 19218 1 . THR 6 6 19218 1 . LYS 7 7 19218 1 . ALA 8 8 19218 1 . GLU 9 9 19218 1 . GLU 10 10 19218 1 . MET 11 11 19218 1 . ILE 12 12 19218 1 . LYS 13 13 19218 1 . SER 14 14 19218 1 . HIS 15 15 19218 1 . PRO 16 16 19218 1 . TYR 17 17 19218 1 . PHE 18 18 19218 1 . GLN 19 19 19218 1 . LEU 20 20 19218 1 . SER 21 21 19218 1 . ALA 22 22 19218 1 . SER 23 23 19218 1 . TRP 24 24 19218 1 . CYS 25 25 19218 1 . PRO 26 26 19218 1 . ASP 27 27 19218 1 . CYS 28 28 19218 1 . VAL 29 29 19218 1 . TYR 30 30 19218 1 . ALA 31 31 19218 1 . ASN 32 32 19218 1 . SER 33 33 19218 1 . ILE 34 34 19218 1 . TRP 35 35 19218 1 . ASN 36 36 19218 1 . LYS 37 37 19218 1 . LEU 38 38 19218 1 . ASN 39 39 19218 1 . VAL 40 40 19218 1 . GLN 41 41 19218 1 . ASP 42 42 19218 1 . LYS 43 43 19218 1 . VAL 44 44 19218 1 . PHE 45 45 19218 1 . VAL 46 46 19218 1 . PHE 47 47 19218 1 . ASP 48 48 19218 1 . ILE 49 49 19218 1 . GLY 50 50 19218 1 . SER 51 51 19218 1 . LEU 52 52 19218 1 . PRO 53 53 19218 1 . ARG 54 54 19218 1 . ASN 55 55 19218 1 . GLU 56 56 19218 1 . GLN 57 57 19218 1 . GLU 58 58 19218 1 . LYS 59 59 19218 1 . TRP 60 60 19218 1 . ARG 61 61 19218 1 . ILE 62 62 19218 1 . ALA 63 63 19218 1 . PHE 64 64 19218 1 . GLN 65 65 19218 1 . LYS 66 66 19218 1 . VAL 67 67 19218 1 . VAL 68 68 19218 1 . GLY 69 69 19218 1 . SER 70 70 19218 1 . ARG 71 71 19218 1 . ASN 72 72 19218 1 . LEU 73 73 19218 1 . PRO 74 74 19218 1 . THR 75 75 19218 1 . ILE 76 76 19218 1 . VAL 77 77 19218 1 . VAL 78 78 19218 1 . ASN 79 79 19218 1 . GLY 80 80 19218 1 . LYS 81 81 19218 1 . PHE 82 82 19218 1 . TRP 83 83 19218 1 . GLY 84 84 19218 1 . THR 85 85 19218 1 . GLU 86 86 19218 1 . SER 87 87 19218 1 . GLN 88 88 19218 1 . LEU 89 89 19218 1 . HIS 90 90 19218 1 . ARG 91 91 19218 1 . PHE 92 92 19218 1 . GLU 93 93 19218 1 . ALA 94 94 19218 1 . LYS 95 95 19218 1 . GLY 96 96 19218 1 . THR 97 97 19218 1 . LEU 98 98 19218 1 . GLU 99 99 19218 1 . GLU 100 100 19218 1 . GLU 101 101 19218 1 . LEU 102 102 19218 1 . THR 103 103 19218 1 . LYS 104 104 19218 1 . ILE 105 105 19218 1 . GLY 106 106 19218 1 . LEU 107 107 19218 1 . LEU 108 108 19218 1 . PRO 109 109 19218 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19218 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Grx8 . 4932 organism . 'Saccharomyces cerevisiae' "Baker's Yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . Grx8 . 19218 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 19218 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Grx8 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . p28 . . . 19218 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19218 _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 Grx8 'natural abundance' . . 1 $Grx8 . . . . . mM . . . . 19218 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19218 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19218 1 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 19218 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19218 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19218 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19218 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 Grx8 'natural abundance' . . 1 $Grx8 . . . . . mM . . . . 19218 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 19218 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19218 2 4 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 19218 2 5 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19218 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19218 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 19218 1 pressure 1 . Pa 19218 1 temperature 303 . K 19218 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19218 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19218 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19218 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19218 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19218 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19218 2 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 19218 _Software.ID 3 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19218 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19218 3 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19218 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19218 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19218 4 'chemical shift calculation' 19218 4 'peak picking' 19218 4 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19218 _Software.ID 5 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19218 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19218 5 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 19218 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19218 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 600 . . . 19218 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 19218 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 2 '3D HCCH-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 3 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 8 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 1 11 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19218 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 19218 _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 external direct 1.0 . . . . . . . . . 19218 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19218 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19218 1 2 '3D HCCH-COSY' . . . 19218 1 3 '3D HCCH-TOCSY' . . . 19218 1 4 '3D 1H-13C NOESY' . . . 19218 1 5 '3D CBCA(CO)NH' . . . 19218 1 6 '3D C(CO)NH' . . . 19218 1 7 '3D HNCO' . . . 19218 1 8 '3D H(CCO)NH' . . . 19218 1 9 '3D HNCACB' . . . 19218 1 10 '3D HBHA(CO)NH' . . . 19218 1 11 '3D 1H-15N NOESY' . . . 19218 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 8.657 0.025 . . . . . A 9 MET HN . 19218 1 2 . 1 1 1 1 MET HA H 1 4.563 0.021 . . . . . A 9 MET HA . 19218 1 3 . 1 1 1 1 MET HB2 H 1 2.010 0.011 . . . . . A 9 MET HB2 . 19218 1 4 . 1 1 1 1 MET HB3 H 1 2.504 0.012 . . . . . A 9 MET HB3 . 19218 1 5 . 1 1 1 1 MET HG2 H 1 2.024 0.005 . . . . . A 9 MET HG2 . 19218 1 6 . 1 1 1 1 MET HG3 H 1 2.024 0.005 . . . . . A 9 MET HG3 . 19218 1 7 . 1 1 1 1 MET CA C 13 55.626 0.098 . . . . . A 9 MET CA . 19218 1 8 . 1 1 1 1 MET CB C 13 31.436 0.069 . . . . . A 9 MET CB . 19218 1 9 . 1 1 1 1 MET N N 15 122.073 0.000 . . . . . A 9 MET N . 19218 1 10 . 1 1 2 2 SER H H 1 8.600 0.013 . . . . . A 10 SER H . 19218 1 11 . 1 1 2 2 SER HA H 1 4.238 0.005 . . . . . A 10 SER HA . 19218 1 12 . 1 1 2 2 SER HB2 H 1 3.890 0.005 . . . . . A 10 SER HB2 . 19218 1 13 . 1 1 2 2 SER HB3 H 1 3.952 0.019 . . . . . A 10 SER HB3 . 19218 1 14 . 1 1 2 2 SER CA C 13 59.536 0.016 . . . . . A 10 SER CA . 19218 1 15 . 1 1 2 2 SER CB C 13 62.858 0.044 . . . . . A 10 SER CB . 19218 1 16 . 1 1 2 2 SER N N 15 116.136 0.101 . . . . . A 10 SER N . 19218 1 17 . 1 1 3 3 ALA H H 1 8.301 0.011 . . . . . A 11 ALA H . 19218 1 18 . 1 1 3 3 ALA HA H 1 4.124 0.011 . . . . . A 11 ALA HA . 19218 1 19 . 1 1 3 3 ALA HB1 H 1 1.267 0.010 . . . . . A 11 ALA HB1 . 19218 1 20 . 1 1 3 3 ALA HB2 H 1 1.267 0.010 . . . . . A 11 ALA HB2 . 19218 1 21 . 1 1 3 3 ALA HB3 H 1 1.267 0.010 . . . . . A 11 ALA HB3 . 19218 1 22 . 1 1 3 3 ALA CA C 13 54.294 0.029 . . . . . A 11 ALA CA . 19218 1 23 . 1 1 3 3 ALA CB C 13 18.453 0.142 . . . . . A 11 ALA CB . 19218 1 24 . 1 1 3 3 ALA N N 15 125.978 0.070 . . . . . A 11 ALA N . 19218 1 25 . 1 1 4 4 PHE H H 1 7.521 0.011 . . . . . A 12 PHE H . 19218 1 26 . 1 1 4 4 PHE HA H 1 3.643 0.010 . . . . . A 12 PHE HA . 19218 1 27 . 1 1 4 4 PHE HB2 H 1 2.244 0.010 . . . . . A 12 PHE HB2 . 19218 1 28 . 1 1 4 4 PHE HB3 H 1 2.829 0.019 . . . . . A 12 PHE HB3 . 19218 1 29 . 1 1 4 4 PHE HD1 H 1 5.985 0.010 . . . . . A 12 PHE HD1 . 19218 1 30 . 1 1 4 4 PHE HD2 H 1 5.985 0.010 . . . . . A 12 PHE HD2 . 19218 1 31 . 1 1 4 4 PHE HE1 H 1 6.831 0.008 . . . . . A 12 PHE HE1 . 19218 1 32 . 1 1 4 4 PHE HE2 H 1 6.831 0.008 . . . . . A 12 PHE HE2 . 19218 1 33 . 1 1 4 4 PHE HZ H 1 7.137 0.002 . . . . . A 12 PHE HZ . 19218 1 34 . 1 1 4 4 PHE CA C 13 60.691 0.155 . . . . . A 12 PHE CA . 19218 1 35 . 1 1 4 4 PHE CB C 13 38.510 0.020 . . . . . A 12 PHE CB . 19218 1 36 . 1 1 4 4 PHE N N 15 116.204 0.051 . . . . . A 12 PHE N . 19218 1 37 . 1 1 5 5 VAL H H 1 7.693 0.010 . . . . . A 13 VAL H . 19218 1 38 . 1 1 5 5 VAL HA H 1 3.361 0.017 . . . . . A 13 VAL HA . 19218 1 39 . 1 1 5 5 VAL HB H 1 2.077 0.011 . . . . . A 13 VAL HB . 19218 1 40 . 1 1 5 5 VAL HG11 H 1 1.005 0.014 . . . . . A 13 VAL HG11 . 19218 1 41 . 1 1 5 5 VAL HG12 H 1 1.005 0.014 . . . . . A 13 VAL HG12 . 19218 1 42 . 1 1 5 5 VAL HG13 H 1 1.005 0.014 . . . . . A 13 VAL HG13 . 19218 1 43 . 1 1 5 5 VAL HG21 H 1 0.805 0.010 . . . . . A 13 VAL HG21 . 19218 1 44 . 1 1 5 5 VAL HG22 H 1 0.805 0.010 . . . . . A 13 VAL HG22 . 19218 1 45 . 1 1 5 5 VAL HG23 H 1 0.805 0.010 . . . . . A 13 VAL HG23 . 19218 1 46 . 1 1 5 5 VAL CA C 13 67.107 0.014 . . . . . A 13 VAL CA . 19218 1 47 . 1 1 5 5 VAL CB C 13 31.468 0.207 . . . . . A 13 VAL CB . 19218 1 48 . 1 1 5 5 VAL CG1 C 13 23.293 0.000 . . . . . A 13 VAL CG1 . 19218 1 49 . 1 1 5 5 VAL CG2 C 13 20.947 0.000 . . . . . A 13 VAL CG2 . 19218 1 50 . 1 1 5 5 VAL N N 15 119.293 0.062 . . . . . A 13 VAL N . 19218 1 51 . 1 1 6 6 THR H H 1 7.902 0.011 . . . . . A 14 THR H . 19218 1 52 . 1 1 6 6 THR HA H 1 3.949 0.007 . . . . . A 14 THR HA . 19218 1 53 . 1 1 6 6 THR HB H 1 4.087 0.011 . . . . . A 14 THR HB . 19218 1 54 . 1 1 6 6 THR HG21 H 1 1.200 0.008 . . . . . A 14 THR HG21 . 19218 1 55 . 1 1 6 6 THR HG22 H 1 1.200 0.008 . . . . . A 14 THR HG22 . 19218 1 56 . 1 1 6 6 THR HG23 H 1 1.200 0.008 . . . . . A 14 THR HG23 . 19218 1 57 . 1 1 6 6 THR CA C 13 66.076 0.028 . . . . . A 14 THR CA . 19218 1 58 . 1 1 6 6 THR CB C 13 68.449 0.033 . . . . . A 14 THR CB . 19218 1 59 . 1 1 6 6 THR CG2 C 13 21.966 0.000 . . . . . A 14 THR CG2 . 19218 1 60 . 1 1 6 6 THR N N 15 114.423 0.083 . . . . . A 14 THR N . 19218 1 61 . 1 1 7 7 LYS H H 1 7.738 0.011 . . . . . A 15 LYS H . 19218 1 62 . 1 1 7 7 LYS HA H 1 4.166 0.017 . . . . . A 15 LYS HA . 19218 1 63 . 1 1 7 7 LYS HB2 H 1 2.088 0.009 . . . . . A 15 LYS HB2 . 19218 1 64 . 1 1 7 7 LYS HB3 H 1 2.088 0.009 . . . . . A 15 LYS HB3 . 19218 1 65 . 1 1 7 7 LYS HG2 H 1 1.638 0.011 . . . . . A 15 LYS HG2 . 19218 1 66 . 1 1 7 7 LYS HG3 H 1 1.638 0.011 . . . . . A 15 LYS HG3 . 19218 1 67 . 1 1 7 7 LYS HE2 H 1 2.901 0.009 . . . . . A 15 LYS HE2 . 19218 1 68 . 1 1 7 7 LYS HE3 H 1 2.901 0.009 . . . . . A 15 LYS HE3 . 19218 1 69 . 1 1 7 7 LYS CA C 13 58.584 0.020 . . . . . A 15 LYS CA . 19218 1 70 . 1 1 7 7 LYS CB C 13 32.325 0.106 . . . . . A 15 LYS CB . 19218 1 71 . 1 1 7 7 LYS CG C 13 25.503 0.000 . . . . . A 15 LYS CG . 19218 1 72 . 1 1 7 7 LYS N N 15 120.738 0.075 . . . . . A 15 LYS N . 19218 1 73 . 1 1 8 8 ALA H H 1 8.597 0.011 . . . . . A 16 ALA H . 19218 1 74 . 1 1 8 8 ALA HA H 1 3.867 0.012 . . . . . A 16 ALA HA . 19218 1 75 . 1 1 8 8 ALA HB1 H 1 0.828 0.011 . . . . . A 16 ALA HB1 . 19218 1 76 . 1 1 8 8 ALA HB2 H 1 0.828 0.011 . . . . . A 16 ALA HB2 . 19218 1 77 . 1 1 8 8 ALA HB3 H 1 0.828 0.011 . . . . . A 16 ALA HB3 . 19218 1 78 . 1 1 8 8 ALA CA C 13 55.804 0.085 . . . . . A 16 ALA CA . 19218 1 79 . 1 1 8 8 ALA CB C 13 17.349 0.091 . . . . . A 16 ALA CB . 19218 1 80 . 1 1 8 8 ALA N N 15 123.499 0.065 . . . . . A 16 ALA N . 19218 1 81 . 1 1 9 9 GLU H H 1 8.033 0.011 . . . . . A 17 GLU H . 19218 1 82 . 1 1 9 9 GLU HA H 1 3.656 0.011 . . . . . A 17 GLU HA . 19218 1 83 . 1 1 9 9 GLU HB2 H 1 1.889 0.011 . . . . . A 17 GLU HB2 . 19218 1 84 . 1 1 9 9 GLU HB3 H 1 2.229 0.008 . . . . . A 17 GLU HB3 . 19218 1 85 . 1 1 9 9 GLU HG2 H 1 2.140 0.008 . . . . . A 17 GLU HG2 . 19218 1 86 . 1 1 9 9 GLU HG3 H 1 2.470 0.009 . . . . . A 17 GLU HG3 . 19218 1 87 . 1 1 9 9 GLU CA C 13 59.350 0.019 . . . . . A 17 GLU CA . 19218 1 88 . 1 1 9 9 GLU CB C 13 29.212 0.055 . . . . . A 17 GLU CB . 19218 1 89 . 1 1 9 9 GLU CG C 13 36.393 0.000 . . . . . A 17 GLU CG . 19218 1 90 . 1 1 9 9 GLU N N 15 115.381 0.051 . . . . . A 17 GLU N . 19218 1 91 . 1 1 10 10 GLU H H 1 7.884 0.011 . . . . . A 18 GLU H . 19218 1 92 . 1 1 10 10 GLU HA H 1 3.857 0.013 . . . . . A 18 GLU HA . 19218 1 93 . 1 1 10 10 GLU HB2 H 1 2.106 0.012 . . . . . A 18 GLU HB2 . 19218 1 94 . 1 1 10 10 GLU HB3 H 1 2.106 0.012 . . . . . A 18 GLU HB3 . 19218 1 95 . 1 1 10 10 GLU HG2 H 1 2.111 0.008 . . . . . A 18 GLU HG2 . 19218 1 96 . 1 1 10 10 GLU HG3 H 1 2.362 0.009 . . . . . A 18 GLU HG3 . 19218 1 97 . 1 1 10 10 GLU CA C 13 59.105 0.000 . . . . . A 18 GLU CA . 19218 1 98 . 1 1 10 10 GLU CB C 13 29.236 0.083 . . . . . A 18 GLU CB . 19218 1 99 . 1 1 10 10 GLU CG C 13 35.787 0.000 . . . . . A 18 GLU CG . 19218 1 100 . 1 1 10 10 GLU N N 15 118.231 0.093 . . . . . A 18 GLU N . 19218 1 101 . 1 1 11 11 MET H H 1 8.384 0.011 . . . . . A 19 MET H . 19218 1 102 . 1 1 11 11 MET HA H 1 3.893 0.016 . . . . . A 19 MET HA . 19218 1 103 . 1 1 11 11 MET HB2 H 1 2.467 0.008 . . . . . A 19 MET HB2 . 19218 1 104 . 1 1 11 11 MET HB3 H 1 2.467 0.008 . . . . . A 19 MET HB3 . 19218 1 105 . 1 1 11 11 MET HG2 H 1 2.729 0.009 . . . . . A 19 MET HG2 . 19218 1 106 . 1 1 11 11 MET HG3 H 1 2.729 0.009 . . . . . A 19 MET HG3 . 19218 1 107 . 1 1 11 11 MET HE1 H 1 1.226 0.008 . . . . . A 19 MET HE1 . 19218 1 108 . 1 1 11 11 MET HE2 H 1 1.226 0.008 . . . . . A 19 MET HE2 . 19218 1 109 . 1 1 11 11 MET HE3 H 1 1.226 0.008 . . . . . A 19 MET HE3 . 19218 1 110 . 1 1 11 11 MET CA C 13 60.090 0.038 . . . . . A 19 MET CA . 19218 1 111 . 1 1 11 11 MET CB C 13 33.764 0.038 . . . . . A 19 MET CB . 19218 1 112 . 1 1 11 11 MET CG C 13 33.021 0.000 . . . . . A 19 MET CG . 19218 1 113 . 1 1 11 11 MET N N 15 119.064 0.096 . . . . . A 19 MET N . 19218 1 114 . 1 1 12 12 ILE H H 1 7.472 0.011 . . . . . A 20 ILE H . 19218 1 115 . 1 1 12 12 ILE HA H 1 3.822 0.010 . . . . . A 20 ILE HA . 19218 1 116 . 1 1 12 12 ILE HB H 1 1.860 0.014 . . . . . A 20 ILE HB . 19218 1 117 . 1 1 12 12 ILE HG12 H 1 1.223 0.012 . . . . . A 20 ILE HG12 . 19218 1 118 . 1 1 12 12 ILE HG13 H 1 1.444 0.016 . . . . . A 20 ILE HG13 . 19218 1 119 . 1 1 12 12 ILE HG21 H 1 0.523 0.011 . . . . . A 20 ILE HG21 . 19218 1 120 . 1 1 12 12 ILE HG22 H 1 0.523 0.011 . . . . . A 20 ILE HG22 . 19218 1 121 . 1 1 12 12 ILE HG23 H 1 0.523 0.011 . . . . . A 20 ILE HG23 . 19218 1 122 . 1 1 12 12 ILE HD11 H 1 0.656 0.013 . . . . . A 20 ILE HD11 . 19218 1 123 . 1 1 12 12 ILE HD12 H 1 0.656 0.013 . . . . . A 20 ILE HD12 . 19218 1 124 . 1 1 12 12 ILE HD13 H 1 0.656 0.013 . . . . . A 20 ILE HD13 . 19218 1 125 . 1 1 12 12 ILE CA C 13 63.650 0.070 . . . . . A 20 ILE CA . 19218 1 126 . 1 1 12 12 ILE CB C 13 36.558 0.085 . . . . . A 20 ILE CB . 19218 1 127 . 1 1 12 12 ILE CG1 C 13 25.703 0.064 . . . . . A 20 ILE CG1 . 19218 1 128 . 1 1 12 12 ILE CG2 C 13 17.784 0.000 . . . . . A 20 ILE CG2 . 19218 1 129 . 1 1 12 12 ILE CD1 C 13 14.181 0.000 . . . . . A 20 ILE CD1 . 19218 1 130 . 1 1 12 12 ILE N N 15 111.356 0.062 . . . . . A 20 ILE N . 19218 1 131 . 1 1 13 13 LYS H H 1 7.356 0.011 . . . . . A 21 LYS H . 19218 1 132 . 1 1 13 13 LYS HA H 1 4.051 0.008 . . . . . A 21 LYS HA . 19218 1 133 . 1 1 13 13 LYS HB2 H 1 1.753 0.009 . . . . . A 21 LYS HB2 . 19218 1 134 . 1 1 13 13 LYS HB3 H 1 1.753 0.009 . . . . . A 21 LYS HB3 . 19218 1 135 . 1 1 13 13 LYS HG2 H 1 1.335 0.006 . . . . . A 21 LYS HG2 . 19218 1 136 . 1 1 13 13 LYS HG3 H 1 1.335 0.006 . . . . . A 21 LYS HG3 . 19218 1 137 . 1 1 13 13 LYS HD2 H 1 1.552 0.016 . . . . . A 21 LYS HD2 . 19218 1 138 . 1 1 13 13 LYS HD3 H 1 1.552 0.016 . . . . . A 21 LYS HD3 . 19218 1 139 . 1 1 13 13 LYS HE2 H 1 2.852 0.007 . . . . . A 21 LYS HE2 . 19218 1 140 . 1 1 13 13 LYS HE3 H 1 2.852 0.007 . . . . . A 21 LYS HE3 . 19218 1 141 . 1 1 13 13 LYS CA C 13 57.686 0.042 . . . . . A 21 LYS CA . 19218 1 142 . 1 1 13 13 LYS CB C 13 32.295 0.078 . . . . . A 21 LYS CB . 19218 1 143 . 1 1 13 13 LYS CG C 13 25.073 0.000 . . . . . A 21 LYS CG . 19218 1 144 . 1 1 13 13 LYS CD C 13 28.808 0.000 . . . . . A 21 LYS CD . 19218 1 145 . 1 1 13 13 LYS CE C 13 41.730 0.000 . . . . . A 21 LYS CE . 19218 1 146 . 1 1 13 13 LYS N N 15 119.838 0.082 . . . . . A 21 LYS N . 19218 1 147 . 1 1 14 14 SER H H 1 7.420 0.011 . . . . . A 22 SER H . 19218 1 148 . 1 1 14 14 SER HA H 1 4.142 0.015 . . . . . A 22 SER HA . 19218 1 149 . 1 1 14 14 SER HB2 H 1 3.366 0.016 . . . . . A 22 SER HB2 . 19218 1 150 . 1 1 14 14 SER HB3 H 1 3.419 0.018 . . . . . A 22 SER HB3 . 19218 1 151 . 1 1 14 14 SER CA C 13 59.093 0.063 . . . . . A 22 SER CA . 19218 1 152 . 1 1 14 14 SER CB C 13 63.622 0.029 . . . . . A 22 SER CB . 19218 1 153 . 1 1 14 14 SER N N 15 111.769 0.052 . . . . . A 22 SER N . 19218 1 154 . 1 1 15 15 HIS H H 1 6.849 0.012 . . . . . A 23 HIS H . 19218 1 155 . 1 1 15 15 HIS HA H 1 5.082 0.015 . . . . . A 23 HIS HA . 19218 1 156 . 1 1 15 15 HIS HB2 H 1 3.089 0.010 . . . . . A 23 HIS HB2 . 19218 1 157 . 1 1 15 15 HIS HB3 H 1 3.213 0.018 . . . . . A 23 HIS HB3 . 19218 1 158 . 1 1 15 15 HIS CA C 13 51.899 0.000 . . . . . A 23 HIS CA . 19218 1 159 . 1 1 15 15 HIS CB C 13 29.480 0.000 . . . . . A 23 HIS CB . 19218 1 160 . 1 1 15 15 HIS N N 15 117.400 0.056 . . . . . A 23 HIS N . 19218 1 161 . 1 1 16 16 PRO HA H 1 4.071 0.014 . . . . . A 24 PRO HA . 19218 1 162 . 1 1 16 16 PRO HB2 H 1 2.059 0.010 . . . . . A 24 PRO HB2 . 19218 1 163 . 1 1 16 16 PRO HB3 H 1 1.197 0.010 . . . . . A 24 PRO HB3 . 19218 1 164 . 1 1 16 16 PRO HG2 H 1 1.895 0.016 . . . . . A 24 PRO HG2 . 19218 1 165 . 1 1 16 16 PRO HG3 H 1 1.953 0.009 . . . . . A 24 PRO HG3 . 19218 1 166 . 1 1 16 16 PRO HD2 H 1 3.549 0.007 . . . . . A 24 PRO HD2 . 19218 1 167 . 1 1 16 16 PRO HD3 H 1 3.897 0.008 . . . . . A 24 PRO HD3 . 19218 1 168 . 1 1 16 16 PRO CA C 13 64.797 0.032 . . . . . A 24 PRO CA . 19218 1 169 . 1 1 16 16 PRO CB C 13 31.703 0.112 . . . . . A 24 PRO CB . 19218 1 170 . 1 1 16 16 PRO CG C 13 27.064 0.000 . . . . . A 24 PRO CG . 19218 1 171 . 1 1 16 16 PRO CD C 13 50.741 0.000 . . . . . A 24 PRO CD . 19218 1 172 . 1 1 17 17 TYR H H 1 7.830 0.010 . . . . . A 25 TYR H . 19218 1 173 . 1 1 17 17 TYR HA H 1 4.998 0.010 . . . . . A 25 TYR HA . 19218 1 174 . 1 1 17 17 TYR HB2 H 1 2.219 0.011 . . . . . A 25 TYR HB2 . 19218 1 175 . 1 1 17 17 TYR HB3 H 1 3.162 0.013 . . . . . A 25 TYR HB3 . 19218 1 176 . 1 1 17 17 TYR HD1 H 1 6.859 0.007 . . . . . A 25 TYR HD1 . 19218 1 177 . 1 1 17 17 TYR HD2 H 1 6.859 0.007 . . . . . A 25 TYR HD2 . 19218 1 178 . 1 1 17 17 TYR HE1 H 1 6.560 0.008 . . . . . A 25 TYR HE1 . 19218 1 179 . 1 1 17 17 TYR HE2 H 1 6.560 0.008 . . . . . A 25 TYR HE2 . 19218 1 180 . 1 1 17 17 TYR CA C 13 55.989 0.063 . . . . . A 25 TYR CA . 19218 1 181 . 1 1 17 17 TYR CB C 13 38.525 0.078 . . . . . A 25 TYR CB . 19218 1 182 . 1 1 17 17 TYR N N 15 113.093 0.062 . . . . . A 25 TYR N . 19218 1 183 . 1 1 18 18 PHE H H 1 9.123 0.010 . . . . . A 26 PHE H . 19218 1 184 . 1 1 18 18 PHE HA H 1 5.315 0.017 . . . . . A 26 PHE HA . 19218 1 185 . 1 1 18 18 PHE HB2 H 1 3.091 0.015 . . . . . A 26 PHE HB2 . 19218 1 186 . 1 1 18 18 PHE HB3 H 1 3.091 0.015 . . . . . A 26 PHE HB3 . 19218 1 187 . 1 1 18 18 PHE HD1 H 1 6.987 0.010 . . . . . A 26 PHE HD1 . 19218 1 188 . 1 1 18 18 PHE HD2 H 1 6.987 0.010 . . . . . A 26 PHE HD2 . 19218 1 189 . 1 1 18 18 PHE HE1 H 1 6.853 0.001 . . . . . A 26 PHE HE1 . 19218 1 190 . 1 1 18 18 PHE HE2 H 1 6.853 0.001 . . . . . A 26 PHE HE2 . 19218 1 191 . 1 1 18 18 PHE HZ H 1 7.148 0.003 . . . . . A 26 PHE HZ . 19218 1 192 . 1 1 18 18 PHE CA C 13 56.685 0.108 . . . . . A 26 PHE CA . 19218 1 193 . 1 1 18 18 PHE CB C 13 42.995 0.041 . . . . . A 26 PHE CB . 19218 1 194 . 1 1 18 18 PHE N N 15 127.175 0.066 . . . . . A 26 PHE N . 19218 1 195 . 1 1 19 19 GLN H H 1 8.452 0.011 . . . . . A 27 GLN H . 19218 1 196 . 1 1 19 19 GLN HA H 1 5.340 0.013 . . . . . A 27 GLN HA . 19218 1 197 . 1 1 19 19 GLN HB2 H 1 1.585 0.013 . . . . . A 27 GLN HB2 . 19218 1 198 . 1 1 19 19 GLN HB3 H 1 1.585 0.013 . . . . . A 27 GLN HB3 . 19218 1 199 . 1 1 19 19 GLN HG2 H 1 1.752 0.005 . . . . . A 27 GLN HG2 . 19218 1 200 . 1 1 19 19 GLN HG3 H 1 1.752 0.005 . . . . . A 27 GLN HG3 . 19218 1 201 . 1 1 19 19 GLN CA C 13 53.369 0.055 . . . . . A 27 GLN CA . 19218 1 202 . 1 1 19 19 GLN CB C 13 34.871 0.106 . . . . . A 27 GLN CB . 19218 1 203 . 1 1 19 19 GLN N N 15 128.714 0.067 . . . . . A 27 GLN N . 19218 1 204 . 1 1 20 20 LEU H H 1 8.725 0.012 . . . . . A 28 LEU H . 19218 1 205 . 1 1 20 20 LEU HA H 1 4.428 0.016 . . . . . A 28 LEU HA . 19218 1 206 . 1 1 20 20 LEU HB2 H 1 1.740 0.020 . . . . . A 28 LEU HB2 . 19218 1 207 . 1 1 20 20 LEU HB3 H 1 1.740 0.020 . . . . . A 28 LEU HB3 . 19218 1 208 . 1 1 20 20 LEU HG H 1 0.702 0.008 . . . . . A 28 LEU HG . 19218 1 209 . 1 1 20 20 LEU HD11 H 1 0.766 0.019 . . . . . A 28 LEU HD11 . 19218 1 210 . 1 1 20 20 LEU HD12 H 1 0.766 0.019 . . . . . A 28 LEU HD12 . 19218 1 211 . 1 1 20 20 LEU HD13 H 1 0.766 0.019 . . . . . A 28 LEU HD13 . 19218 1 212 . 1 1 20 20 LEU HD21 H 1 0.766 0.019 . . . . . A 28 LEU HD21 . 19218 1 213 . 1 1 20 20 LEU HD22 H 1 0.766 0.019 . . . . . A 28 LEU HD22 . 19218 1 214 . 1 1 20 20 LEU HD23 H 1 0.766 0.019 . . . . . A 28 LEU HD23 . 19218 1 215 . 1 1 20 20 LEU CA C 13 54.917 0.174 . . . . . A 28 LEU CA . 19218 1 216 . 1 1 20 20 LEU CB C 13 42.777 0.136 . . . . . A 28 LEU CB . 19218 1 217 . 1 1 20 20 LEU CG C 13 24.741 0.000 . . . . . A 28 LEU CG . 19218 1 218 . 1 1 20 20 LEU CD1 C 13 22.958 0.000 . . . . . A 28 LEU CD1 . 19218 1 219 . 1 1 20 20 LEU CD2 C 13 22.958 0.000 . . . . . A 28 LEU CD2 . 19218 1 220 . 1 1 20 20 LEU N N 15 130.057 0.077 . . . . . A 28 LEU N . 19218 1 221 . 1 1 21 21 SER H H 1 8.540 0.014 . . . . . A 29 SER H . 19218 1 222 . 1 1 21 21 SER HA H 1 4.807 0.012 . . . . . A 29 SER HA . 19218 1 223 . 1 1 21 21 SER HB2 H 1 3.006 0.011 . . . . . A 29 SER HB2 . 19218 1 224 . 1 1 21 21 SER HB3 H 1 3.178 0.015 . . . . . A 29 SER HB3 . 19218 1 225 . 1 1 21 21 SER CA C 13 56.103 0.068 . . . . . A 29 SER CA . 19218 1 226 . 1 1 21 21 SER CB C 13 68.677 0.212 . . . . . A 29 SER CB . 19218 1 227 . 1 1 21 21 SER N N 15 122.598 0.116 . . . . . A 29 SER N . 19218 1 228 . 1 1 22 22 ALA H H 1 7.215 0.012 . . . . . A 30 ALA H . 19218 1 229 . 1 1 22 22 ALA HA H 1 4.511 0.009 . . . . . A 30 ALA HA . 19218 1 230 . 1 1 22 22 ALA HB1 H 1 0.145 0.010 . . . . . A 30 ALA HB1 . 19218 1 231 . 1 1 22 22 ALA HB2 H 1 0.145 0.010 . . . . . A 30 ALA HB2 . 19218 1 232 . 1 1 22 22 ALA HB3 H 1 0.145 0.010 . . . . . A 30 ALA HB3 . 19218 1 233 . 1 1 22 22 ALA CA C 13 51.223 0.041 . . . . . A 30 ALA CA . 19218 1 234 . 1 1 22 22 ALA CB C 13 21.448 0.105 . . . . . A 30 ALA CB . 19218 1 235 . 1 1 22 22 ALA N N 15 121.919 0.072 . . . . . A 30 ALA N . 19218 1 236 . 1 1 23 23 SER H H 1 8.979 0.016 . . . . . A 31 SER H . 19218 1 237 . 1 1 23 23 SER HA H 1 3.721 0.024 . . . . . A 31 SER HA . 19218 1 238 . 1 1 23 23 SER HB2 H 1 3.965 0.017 . . . . . A 31 SER HB2 . 19218 1 239 . 1 1 23 23 SER HB3 H 1 3.965 0.017 . . . . . A 31 SER HB3 . 19218 1 240 . 1 1 23 23 SER CA C 13 60.666 0.089 . . . . . A 31 SER CA . 19218 1 241 . 1 1 23 23 SER CB C 13 61.979 0.034 . . . . . A 31 SER CB . 19218 1 242 . 1 1 23 23 SER N N 15 121.144 0.076 . . . . . A 31 SER N . 19218 1 243 . 1 1 24 24 TRP H H 1 6.228 0.013 . . . . . A 32 TRP H . 19218 1 244 . 1 1 24 24 TRP HA H 1 4.466 0.013 . . . . . A 32 TRP HA . 19218 1 245 . 1 1 24 24 TRP HB2 H 1 3.077 0.004 . . . . . A 32 TRP HB2 . 19218 1 246 . 1 1 24 24 TRP HB3 H 1 3.649 0.015 . . . . . A 32 TRP HB3 . 19218 1 247 . 1 1 24 24 TRP CA C 13 54.110 0.079 . . . . . A 32 TRP CA . 19218 1 248 . 1 1 24 24 TRP CB C 13 29.431 0.067 . . . . . A 32 TRP CB . 19218 1 249 . 1 1 24 24 TRP N N 15 113.811 0.056 . . . . . A 32 TRP N . 19218 1 250 . 1 1 25 25 CYS H H 1 7.346 0.011 . . . . . A 33 CYS H . 19218 1 251 . 1 1 25 25 CYS HA H 1 4.913 0.013 . . . . . A 33 CYS HA . 19218 1 252 . 1 1 25 25 CYS HB2 H 1 2.019 0.002 . . . . . A 33 CYS HB2 . 19218 1 253 . 1 1 25 25 CYS HB3 H 1 2.650 0.006 . . . . . A 33 CYS HB3 . 19218 1 254 . 1 1 25 25 CYS CA C 13 55.462 0.000 . . . . . A 33 CYS CA . 19218 1 255 . 1 1 25 25 CYS CB C 13 26.864 0.000 . . . . . A 33 CYS CB . 19218 1 256 . 1 1 25 25 CYS N N 15 123.310 0.084 . . . . . A 33 CYS N . 19218 1 257 . 1 1 26 26 PRO HA H 1 4.292 0.019 . . . . . A 34 PRO HA . 19218 1 258 . 1 1 26 26 PRO HB2 H 1 2.474 0.012 . . . . . A 34 PRO HB2 . 19218 1 259 . 1 1 26 26 PRO HB3 H 1 2.079 0.020 . . . . . A 34 PRO HB3 . 19218 1 260 . 1 1 26 26 PRO HG2 H 1 2.210 0.013 . . . . . A 34 PRO HG2 . 19218 1 261 . 1 1 26 26 PRO HG3 H 1 2.210 0.013 . . . . . A 34 PRO HG3 . 19218 1 262 . 1 1 26 26 PRO CA C 13 65.541 0.091 . . . . . A 34 PRO CA . 19218 1 263 . 1 1 26 26 PRO CB C 13 32.213 0.121 . . . . . A 34 PRO CB . 19218 1 264 . 1 1 26 26 PRO CG C 13 27.683 0.000 . . . . . A 34 PRO CG . 19218 1 265 . 1 1 27 27 ASP H H 1 7.757 0.012 . . . . . A 35 ASP H . 19218 1 266 . 1 1 27 27 ASP HA H 1 4.734 0.021 . . . . . A 35 ASP HA . 19218 1 267 . 1 1 27 27 ASP HB2 H 1 2.652 0.022 . . . . . A 35 ASP HB2 . 19218 1 268 . 1 1 27 27 ASP HB3 H 1 2.652 0.022 . . . . . A 35 ASP HB3 . 19218 1 269 . 1 1 27 27 ASP CA C 13 57.682 0.089 . . . . . A 35 ASP CA . 19218 1 270 . 1 1 27 27 ASP CB C 13 41.386 0.057 . . . . . A 35 ASP CB . 19218 1 271 . 1 1 27 27 ASP N N 15 117.958 0.093 . . . . . A 35 ASP N . 19218 1 272 . 1 1 28 28 CYS H H 1 7.621 0.007 . . . . . A 36 CYS H . 19218 1 273 . 1 1 28 28 CYS HA H 1 3.364 0.011 . . . . . A 36 CYS HA . 19218 1 274 . 1 1 28 28 CYS HB2 H 1 2.634 0.006 . . . . . A 36 CYS HB2 . 19218 1 275 . 1 1 28 28 CYS HB3 H 1 3.953 0.010 . . . . . A 36 CYS HB3 . 19218 1 276 . 1 1 28 28 CYS CA C 13 62.714 0.126 . . . . . A 36 CYS CA . 19218 1 277 . 1 1 28 28 CYS CB C 13 27.050 0.139 . . . . . A 36 CYS CB . 19218 1 278 . 1 1 28 28 CYS N N 15 117.708 0.022 . . . . . A 36 CYS N . 19218 1 279 . 1 1 29 29 VAL H H 1 7.400 0.012 . . . . . A 37 VAL H . 19218 1 280 . 1 1 29 29 VAL HA H 1 3.551 0.021 . . . . . A 37 VAL HA . 19218 1 281 . 1 1 29 29 VAL HB H 1 2.138 0.011 . . . . . A 37 VAL HB . 19218 1 282 . 1 1 29 29 VAL HG11 H 1 0.912 0.009 . . . . . A 37 VAL HG11 . 19218 1 283 . 1 1 29 29 VAL HG12 H 1 0.912 0.009 . . . . . A 37 VAL HG12 . 19218 1 284 . 1 1 29 29 VAL HG13 H 1 0.912 0.009 . . . . . A 37 VAL HG13 . 19218 1 285 . 1 1 29 29 VAL HG21 H 1 0.912 0.009 . . . . . A 37 VAL HG21 . 19218 1 286 . 1 1 29 29 VAL HG22 H 1 0.912 0.009 . . . . . A 37 VAL HG22 . 19218 1 287 . 1 1 29 29 VAL HG23 H 1 0.912 0.009 . . . . . A 37 VAL HG23 . 19218 1 288 . 1 1 29 29 VAL CA C 13 66.465 0.426 . . . . . A 37 VAL CA . 19218 1 289 . 1 1 29 29 VAL CB C 13 31.103 0.190 . . . . . A 37 VAL CB . 19218 1 290 . 1 1 29 29 VAL N N 15 122.173 0.091 . . . . . A 37 VAL N . 19218 1 291 . 1 1 30 30 TYR H H 1 7.782 0.014 . . . . . A 38 TYR H . 19218 1 292 . 1 1 30 30 TYR HA H 1 4.201 0.012 . . . . . A 38 TYR HA . 19218 1 293 . 1 1 30 30 TYR HB2 H 1 2.858 0.019 . . . . . A 38 TYR HB2 . 19218 1 294 . 1 1 30 30 TYR HB3 H 1 3.280 0.012 . . . . . A 38 TYR HB3 . 19218 1 295 . 1 1 30 30 TYR HD1 H 1 6.774 0.010 . . . . . A 38 TYR HD1 . 19218 1 296 . 1 1 30 30 TYR HD2 H 1 6.774 0.010 . . . . . A 38 TYR HD2 . 19218 1 297 . 1 1 30 30 TYR HE1 H 1 6.336 0.006 . . . . . A 38 TYR HE1 . 19218 1 298 . 1 1 30 30 TYR HE2 H 1 6.336 0.006 . . . . . A 38 TYR HE2 . 19218 1 299 . 1 1 30 30 TYR CA C 13 60.196 0.027 . . . . . A 38 TYR CA . 19218 1 300 . 1 1 30 30 TYR CB C 13 37.129 0.142 . . . . . A 38 TYR CB . 19218 1 301 . 1 1 30 30 TYR N N 15 119.439 0.117 . . . . . A 38 TYR N . 19218 1 302 . 1 1 31 31 ALA H H 1 7.118 0.013 . . . . . A 39 ALA H . 19218 1 303 . 1 1 31 31 ALA HA H 1 2.836 0.012 . . . . . A 39 ALA HA . 19218 1 304 . 1 1 31 31 ALA HB1 H 1 1.092 0.014 . . . . . A 39 ALA HB1 . 19218 1 305 . 1 1 31 31 ALA HB2 H 1 1.092 0.014 . . . . . A 39 ALA HB2 . 19218 1 306 . 1 1 31 31 ALA HB3 H 1 1.092 0.014 . . . . . A 39 ALA HB3 . 19218 1 307 . 1 1 31 31 ALA CA C 13 55.290 0.038 . . . . . A 39 ALA CA . 19218 1 308 . 1 1 31 31 ALA CB C 13 17.075 0.195 . . . . . A 39 ALA CB . 19218 1 309 . 1 1 31 31 ALA N N 15 123.137 0.105 . . . . . A 39 ALA N . 19218 1 310 . 1 1 32 32 ASN H H 1 7.954 0.012 . . . . . A 40 ASN H . 19218 1 311 . 1 1 32 32 ASN HA H 1 4.434 0.016 . . . . . A 40 ASN HA . 19218 1 312 . 1 1 32 32 ASN HB2 H 1 2.620 0.017 . . . . . A 40 ASN HB2 . 19218 1 313 . 1 1 32 32 ASN HB3 H 1 2.620 0.017 . . . . . A 40 ASN HB3 . 19218 1 314 . 1 1 32 32 ASN CA C 13 55.253 0.078 . . . . . A 40 ASN CA . 19218 1 315 . 1 1 32 32 ASN CB C 13 36.739 0.047 . . . . . A 40 ASN CB . 19218 1 316 . 1 1 32 32 ASN N N 15 113.073 0.073 . . . . . A 40 ASN N . 19218 1 317 . 1 1 33 33 SER H H 1 8.097 0.014 . . . . . A 41 SER H . 19218 1 318 . 1 1 33 33 SER HA H 1 4.166 0.011 . . . . . A 41 SER HA . 19218 1 319 . 1 1 33 33 SER HB2 H 1 3.915 0.014 . . . . . A 41 SER HB2 . 19218 1 320 . 1 1 33 33 SER HB3 H 1 3.949 0.010 . . . . . A 41 SER HB3 . 19218 1 321 . 1 1 33 33 SER CA C 13 61.119 0.185 . . . . . A 41 SER CA . 19218 1 322 . 1 1 33 33 SER CB C 13 62.321 0.050 . . . . . A 41 SER CB . 19218 1 323 . 1 1 33 33 SER N N 15 118.672 0.108 . . . . . A 41 SER N . 19218 1 324 . 1 1 34 34 ILE H H 1 6.995 0.012 . . . . . A 42 ILE H . 19218 1 325 . 1 1 34 34 ILE HA H 1 3.462 0.012 . . . . . A 42 ILE HA . 19218 1 326 . 1 1 34 34 ILE HB H 1 1.388 0.010 . . . . . A 42 ILE HB . 19218 1 327 . 1 1 34 34 ILE HG12 H 1 0.506 0.012 . . . . . A 42 ILE HG12 . 19218 1 328 . 1 1 34 34 ILE HG13 H 1 0.617 0.015 . . . . . A 42 ILE HG13 . 19218 1 329 . 1 1 34 34 ILE HG21 H 1 0.352 0.012 . . . . . A 42 ILE HG21 . 19218 1 330 . 1 1 34 34 ILE HG22 H 1 0.352 0.012 . . . . . A 42 ILE HG22 . 19218 1 331 . 1 1 34 34 ILE HG23 H 1 0.352 0.012 . . . . . A 42 ILE HG23 . 19218 1 332 . 1 1 34 34 ILE HD11 H 1 0.227 0.010 . . . . . A 42 ILE HD11 . 19218 1 333 . 1 1 34 34 ILE HD12 H 1 0.227 0.010 . . . . . A 42 ILE HD12 . 19218 1 334 . 1 1 34 34 ILE HD13 H 1 0.227 0.010 . . . . . A 42 ILE HD13 . 19218 1 335 . 1 1 34 34 ILE CA C 13 62.316 0.065 . . . . . A 42 ILE CA . 19218 1 336 . 1 1 34 34 ILE CB C 13 33.663 0.059 . . . . . A 42 ILE CB . 19218 1 337 . 1 1 34 34 ILE CG1 C 13 26.841 0.000 . . . . . A 42 ILE CG1 . 19218 1 338 . 1 1 34 34 ILE CG2 C 13 18.240 0.000 . . . . . A 42 ILE CG2 . 19218 1 339 . 1 1 34 34 ILE N N 15 126.562 0.060 . . . . . A 42 ILE N . 19218 1 stop_ save_