data_4637 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4637 _Entry.Title ; SOLUTION STRUCTURE OF THE MATA1 HOMEODOMAIN ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-06-07 _Entry.Accession_date 2001-03-16 _Entry.Last_release_date 2001-07-09 _Entry.Original_release_date 2001-07-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 J. Anderson . S. . 4637 2 M. Forman . . . 4637 3 S. Modleski . . . 4637 4 F. Dahlquist . W. . 4637 5 S. Baxter . M. . 4637 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4637 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 353 4637 '13C chemical shifts' 119 4637 '15N chemical shifts' 58 4637 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-07-09 2000-06-07 original author . 4637 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4637 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10955992 _Citation.Full_citation . _Citation.Title ; Cooperative ordering in homeodomain-DNA recognition: solution structure and dynamics of the MATa1 homeodomain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 39 _Citation.Journal_issue . _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 10045 _Citation.Page_last 10054 _Citation.Year 2000 _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 J. Anderson . S. . 4637 1 2 M. Forman . . . 4637 1 3 S. Modleski . . . 4637 1 4 F. Dahlquist . W. . 4637 1 5 S. Baxter . M. . 4637 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Homeodomain 4637 1 helix-turn-helix 4637 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_MATa1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_MATa1 _Assembly.Entry_ID 4637 _Assembly.ID 1 _Assembly.Name 'MATING-TYPE PROTEIN A-1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 monomer 4637 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 'MATING-TYPE PROTEIN A-1' 1 $MATa1 . . . native . . . . . 4637 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 1F43 . . . . . . 4637 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'MATING-TYPE PROTEIN A-1' system 4637 1 MATa1 abbreviation 4637 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MATa1 _Entity.Sf_category entity _Entity.Sf_framecode MATa1 _Entity.Entry_ID 4637 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'MATING-TYPE PROTEIN A-1' _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 ; KKEKSPKGKSSISPQARAFL EQVFRRKQSLNSKEKEEVAK KCGITPLQVRVWFINKRMRS K ; _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 61 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2015-11-25 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 1AKH . "Mat A1ALPHA2DNA TERNARY COMPLEX" . . . . . 100.00 61 98.36 100.00 9.38e-33 . . . . 4637 1 2 no PDB 1F43 . "Solution Structure Of The Mata1 Homeodomain" . . . . . 100.00 61 100.00 100.00 2.69e-33 . . . . 4637 1 3 no PDB 1LE8 . "Crystal Structure Of The Mata1MATALPHA2-3a Heterodimer Bound To Dna Complex" . . . . . 86.89 53 100.00 100.00 5.93e-28 . . . . 4637 1 4 no PDB 1YRN . "Crystal Structure Of The Mata1MATALPHA2 HOMEODOMAIN Heterodimer Bound To Dna" . . . . . 100.00 61 100.00 100.00 2.69e-33 . . . . 4637 1 5 no DBJ GAA21999 . "K7_Hmra1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 100.00 126 100.00 100.00 3.63e-34 . . . . 4637 1 6 no EMBL CAA42252 . "mating type regulatory protein, silenced copy at HMR locus [Saccharomyces cerevisiae]" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 7 no EMBL CAY78246 . "Hmra1p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 126 100.00 100.00 4.00e-34 . . . . 4637 1 8 no EMBL CAY78300 . "Hmra1p [Saccharomyces cerevisiae EC1118]" . . . . . 100.00 126 100.00 100.00 4.00e-34 . . . . 4637 1 9 no GB AHY79765 . "Hmra1p [Saccharomyces cerevisiae YJM993]" . . . . . 100.00 126 100.00 100.00 3.87e-34 . . . . 4637 1 10 no GB AJP37516 . "Hmra1p [Saccharomyces cerevisiae YJM1078]" . . . . . 100.00 126 100.00 100.00 4.00e-34 . . . . 4637 1 11 no GB AJQ32001 . "Hmra1p [Saccharomyces cerevisiae YJM1356]" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 12 no GB AJQ32146 . "Hmra1p [Saccharomyces cerevisiae YJM1381]" . . . . . 100.00 126 100.00 100.00 4.00e-34 . . . . 4637 1 13 no GB AJQ32291 . "Hmra1p [Saccharomyces cerevisiae YJM1383]" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 14 no REF NP_010021 . "Hmra1p [Saccharomyces cerevisiae S288c]" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 15 no SP P0CY10 . "RecName: Full=Mating-type protein A1; Short=MATa1 protein" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 16 no SP P0CY11 . "RecName: Full=Silenced mating-type protein A1; Short=MATa1 protein" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 17 no TPG DAA07567 . "TPA: Hmra1p [Saccharomyces cerevisiae S288c]" . . . . . 100.00 126 100.00 100.00 3.83e-34 . . . . 4637 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'MATING-TYPE PROTEIN A-1' common 4637 1 MATa1 abbreviation 4637 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 -3 LYS . 4637 1 2 -2 LYS . 4637 1 3 -1 GLU . 4637 1 4 0 LYS . 4637 1 5 1 SER . 4637 1 6 2 PRO . 4637 1 7 3 LYS . 4637 1 8 4 GLY . 4637 1 9 5 LYS . 4637 1 10 6 SER . 4637 1 11 7 SER . 4637 1 12 8 ILE . 4637 1 13 9 SER . 4637 1 14 10 PRO . 4637 1 15 11 GLN . 4637 1 16 12 ALA . 4637 1 17 13 ARG . 4637 1 18 14 ALA . 4637 1 19 15 PHE . 4637 1 20 16 LEU . 4637 1 21 17 GLU . 4637 1 22 18 GLN . 4637 1 23 19 VAL . 4637 1 24 20 PHE . 4637 1 25 21 ARG . 4637 1 26 22 ARG . 4637 1 27 23 LYS . 4637 1 28 24 GLN . 4637 1 29 25 SER . 4637 1 30 26 LEU . 4637 1 31 27 ASN . 4637 1 32 28 SER . 4637 1 33 29 LYS . 4637 1 34 30 GLU . 4637 1 35 31 LYS . 4637 1 36 32 GLU . 4637 1 37 33 GLU . 4637 1 38 34 VAL . 4637 1 39 35 ALA . 4637 1 40 36 LYS . 4637 1 41 37 LYS . 4637 1 42 38 CYS . 4637 1 43 39 GLY . 4637 1 44 40 ILE . 4637 1 45 41 THR . 4637 1 46 42 PRO . 4637 1 47 43 LEU . 4637 1 48 44 GLN . 4637 1 49 45 VAL . 4637 1 50 46 ARG . 4637 1 51 47 VAL . 4637 1 52 48 TRP . 4637 1 53 49 PHE . 4637 1 54 50 ILE . 4637 1 55 51 ASN . 4637 1 56 52 LYS . 4637 1 57 53 ARG . 4637 1 58 54 MET . 4637 1 59 55 ARG . 4637 1 60 56 SER . 4637 1 61 57 LYS . 4637 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 . LYS 1 1 4637 1 . LYS 2 2 4637 1 . GLU 3 3 4637 1 . LYS 4 4 4637 1 . SER 5 5 4637 1 . PRO 6 6 4637 1 . LYS 7 7 4637 1 . GLY 8 8 4637 1 . LYS 9 9 4637 1 . SER 10 10 4637 1 . SER 11 11 4637 1 . ILE 12 12 4637 1 . SER 13 13 4637 1 . PRO 14 14 4637 1 . GLN 15 15 4637 1 . ALA 16 16 4637 1 . ARG 17 17 4637 1 . ALA 18 18 4637 1 . PHE 19 19 4637 1 . LEU 20 20 4637 1 . GLU 21 21 4637 1 . GLN 22 22 4637 1 . VAL 23 23 4637 1 . PHE 24 24 4637 1 . ARG 25 25 4637 1 . ARG 26 26 4637 1 . LYS 27 27 4637 1 . GLN 28 28 4637 1 . SER 29 29 4637 1 . LEU 30 30 4637 1 . ASN 31 31 4637 1 . SER 32 32 4637 1 . LYS 33 33 4637 1 . GLU 34 34 4637 1 . LYS 35 35 4637 1 . GLU 36 36 4637 1 . GLU 37 37 4637 1 . VAL 38 38 4637 1 . ALA 39 39 4637 1 . LYS 40 40 4637 1 . LYS 41 41 4637 1 . CYS 42 42 4637 1 . GLY 43 43 4637 1 . ILE 44 44 4637 1 . THR 45 45 4637 1 . PRO 46 46 4637 1 . LEU 47 47 4637 1 . GLN 48 48 4637 1 . VAL 49 49 4637 1 . ARG 50 50 4637 1 . VAL 51 51 4637 1 . TRP 52 52 4637 1 . PHE 53 53 4637 1 . ILE 54 54 4637 1 . ASN 55 55 4637 1 . LYS 56 56 4637 1 . ARG 57 57 4637 1 . MET 58 58 4637 1 . ARG 59 59 4637 1 . SER 60 60 4637 1 . LYS 61 61 4637 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 4637 _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 $MATa1 . 4932 organism . 'Saccaromyces cerevisiae' 'baker's yeast' . . Eukaryota fungi Saccaromyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 4637 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 4637 _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 $MATa1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . PCW/AL66-126 . . . . . . 4637 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4637 _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 'MATING-TYPE PROTEIN A-1' '[U-15N; U-13C]' . . 1 $MATa1 . . 1.5 . . mM . . . . 4637 1 2 acetate [U-2H] . . . . . . 25 . . mM . . . . 4637 1 3 KCl . . . . . . . 100 . . mM . . . . 4637 1 4 NaN3 . . . . . . . 0.01 . . % . . . . 4637 1 5 H2O . . . . . . . 90 . . % . . . . 4637 1 6 D2O . . . . . . . 10 . . % . . . . 4637 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4637 _Sample.ID 2 _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 'MATING-TYPE PROTEIN A-1' [U-15N] . . 1 $MATa1 . . 1.5 . . mM . . . . 4637 2 2 acetate [U-2H] . . . . . . 25 . . mM . . . . 4637 2 3 KCl . . . . . . . 100 . . mM . . . . 4637 2 4 NaN3 . . . . . . . 0.01 . . % . . . . 4637 2 5 H2O . . . . . . . 90 . . % . . . . 4637 2 6 D2O . . . . . . . 10 . . % . . . . 4637 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4637 _Sample.ID 3 _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 'MATING-TYPE PROTEIN A-1' . . . 1 $MATa1 . . 1.5 . . mM . . . . 4637 3 2 acetate [U-2H] . . . . . . 25 . . mM . . . . 4637 3 3 KCl . . . . . . . 100 . . mM . . . . 4637 3 4 NaN3 . . . . . . . 0.01 . . % . . . . 4637 3 5 H2O . . . . . . . 90 . . % . . . . 4637 3 6 D2O . . . . . . . 10 . . % . . . . 4637 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4637 _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 4.5 . pH 4637 1 temperature 298 . K 4637 1 'ionic strength' 100 . mM 4637 1 pressure 1 . atm 4637 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 4637 _Software.ID 1 _Software.Name XWINNMR _Software.Version 2.3 _Software.Details 'Bruker Instruments' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 4637 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4637 _Software.ID 2 _Software.Name FELIX _Software.Version 970 _Software.Details 'Molecular Simulations, Inc.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 4637 2 processing 4637 2 stop_ save_ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 4637 _Software.ID 3 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details 'A. Brunger' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 4637 3 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 4637 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4637 _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 Avance . 500 . . . 4637 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 4637 _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 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4637 1 2 HNHA . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4637 1 3 HNCA-J . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4637 1 4 '2D NOESY' . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4637 1 5 DQF-COSY . . . . . . . . . . . . . . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4637 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4637 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4637 1 N 15 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4637 1 C 13 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4637 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4637 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_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 $sample_1 . 4637 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 LYS H H 1 8.67 . . 1 . . . . . . . . 4637 1 2 . 1 1 1 1 LYS HA H 1 4.32 . . 1 . . . . . . . . 4637 1 3 . 1 1 1 1 LYS CA C 13 53.2 . . 1 . . . . . . . . 4637 1 4 . 1 1 1 1 LYS CB C 13 29.7 . . 1 . . . . . . . . 4637 1 5 . 1 1 1 1 LYS N N 15 127.30 . . 1 . . . . . . . . 4637 1 6 . 1 1 2 2 LYS H H 1 8.50 . . 1 . . . . . . . . 4637 1 7 . 1 1 2 2 LYS HA H 1 4.21 . . 1 . . . . . . . . 4637 1 8 . 1 1 2 2 LYS CA C 13 53.3 . . 1 . . . . . . . . 4637 1 9 . 1 1 2 2 LYS CB C 13 30.0 . . 1 . . . . . . . . 4637 1 10 . 1 1 2 2 LYS N N 15 126.94 . . 1 . . . . . . . . 4637 1 11 . 1 1 3 3 GLU H H 1 8.50 . . 1 . . . . . . . . 4637 1 12 . 1 1 3 3 GLU HA H 1 4.26 . . 1 . . . . . . . . 4637 1 13 . 1 1 3 3 GLU CA C 13 53.2 . . 1 . . . . . . . . 4637 1 14 . 1 1 3 3 GLU CB C 13 27.5 . . 1 . . . . . . . . 4637 1 15 . 1 1 3 3 GLU N N 15 125.60 . . 1 . . . . . . . . 4637 1 16 . 1 1 4 4 LYS H H 1 8.50 . . 1 . . . . . . . . 4637 1 17 . 1 1 4 4 LYS HA H 1 4.26 . . 1 . . . . . . . . 4637 1 18 . 1 1 4 4 LYS CA C 13 53.2 . . 1 . . . . . . . . 4637 1 19 . 1 1 4 4 LYS CB C 13 30.0 . . 1 . . . . . . . . 4637 1 20 . 1 1 4 4 LYS N N 15 125.59 . . 1 . . . . . . . . 4637 1 21 . 1 1 5 5 SER H H 1 8.44 . . 1 . . . . . . . . 4637 1 22 . 1 1 5 5 SER HA H 1 4.50 . . 1 . . . . . . . . 4637 1 23 . 1 1 5 5 SER HB2 H 1 3.82 . . 2 . . . . . . . . 4637 1 24 . 1 1 5 5 SER HB3 H 1 3.84 . . 2 . . . . . . . . 4637 1 25 . 1 1 5 5 SER CA C 13 53.4 . . 1 . . . . . . . . 4637 1 26 . 1 1 5 5 SER CB C 13 59.6 . . 1 . . . . . . . . 4637 1 27 . 1 1 5 5 SER N N 15 119.82 . . 1 . . . . . . . . 4637 1 28 . 1 1 6 6 PRO HA H 1 4.24 . . 1 . . . . . . . . 4637 1 29 . 1 1 6 6 PRO CA C 13 59.6 . . 1 . . . . . . . . 4637 1 30 . 1 1 7 7 LYS H H 1 8.37 . . 1 . . . . . . . . 4637 1 31 . 1 1 7 7 LYS CA C 13 53.4 . . 1 . . . . . . . . 4637 1 32 . 1 1 7 7 LYS CB C 13 29.4 . . 1 . . . . . . . . 4637 1 33 . 1 1 7 7 LYS N N 15 124.23 . . 1 . . . . . . . . 4637 1 34 . 1 1 8 8 GLY H H 1 8.39 . . 1 . . . . . . . . 4637 1 35 . 1 1 8 8 GLY HA2 H 1 3.89 . . 1 . . . . . . . . 4637 1 36 . 1 1 8 8 GLY HA3 H 1 3.89 . . 1 . . . . . . . . 4637 1 37 . 1 1 8 8 GLY CA C 13 42.0 . . 1 . . . . . . . . 4637 1 38 . 1 1 8 8 GLY N N 15 112.70 . . 1 . . . . . . . . 4637 1 39 . 1 1 9 9 LYS H H 1 8.19 . . 1 . . . . . . . . 4637 1 40 . 1 1 9 9 LYS HA H 1 4.36 . . 1 . . . . . . . . 4637 1 41 . 1 1 9 9 LYS CA C 13 53.4 . . 1 . . . . . . . . 4637 1 42 . 1 1 9 9 LYS CB C 13 30.5 . . 1 . . . . . . . . 4637 1 43 . 1 1 9 9 LYS N N 15 123.55 . . 1 . . . . . . . . 4637 1 44 . 1 1 10 10 SER H H 1 8.41 . . 1 . . . . . . . . 4637 1 45 . 1 1 10 10 SER HA H 1 4.50 . . 1 . . . . . . . . 4637 1 46 . 1 1 10 10 SER HB2 H 1 3.80 . . 2 . . . . . . . . 4637 1 47 . 1 1 10 10 SER HB3 H 1 2.83 . . 2 . . . . . . . . 4637 1 48 . 1 1 10 10 SER CA C 13 53.4 . . 1 . . . . . . . . 4637 1 49 . 1 1 10 10 SER CB C 13 59.6 . . 1 . . . . . . . . 4637 1 50 . 1 1 10 10 SER N N 15 120.84 . . 1 . . . . . . . . 4637 1 51 . 1 1 11 11 SER H H 1 8.39 . . 1 . . . . . . . . 4637 1 52 . 1 1 11 11 SER HA H 1 4.50 . . 1 . . . . . . . . 4637 1 53 . 1 1 11 11 SER HB2 H 1 3.81 . . 1 . . . . . . . . 4637 1 54 . 1 1 11 11 SER HB3 H 1 3.81 . . 1 . . . . . . . . 4637 1 55 . 1 1 11 11 SER CA C 13 53.4 . . 1 . . . . . . . . 4637 1 56 . 1 1 11 11 SER CB C 13 59.6 . . 1 . . . . . . . . 4637 1 57 . 1 1 11 11 SER N N 15 121.52 . . 1 . . . . . . . . 4637 1 58 . 1 1 12 12 ILE H H 1 8.10 . . 1 . . . . . . . . 4637 1 59 . 1 1 12 12 ILE HA H 1 4.20 . . 1 . . . . . . . . 4637 1 60 . 1 1 12 12 ILE HB H 1 1.77 . . 1 . . . . . . . . 4637 1 61 . 1 1 12 12 ILE HG12 H 1 1.55 . . 2 . . . . . . . . 4637 1 62 . 1 1 12 12 ILE HG13 H 1 1.02 . . 2 . . . . . . . . 4637 1 63 . 1 1 12 12 ILE HG21 H 1 0.83 . . 1 . . . . . . . . 4637 1 64 . 1 1 12 12 ILE HG22 H 1 0.83 . . 1 . . . . . . . . 4637 1 65 . 1 1 12 12 ILE HG23 H 1 0.83 . . 1 . . . . . . . . 4637 1 66 . 1 1 12 12 ILE HD11 H 1 0.72 . . 1 . . . . . . . . 4637 1 67 . 1 1 12 12 ILE HD12 H 1 0.72 . . 1 . . . . . . . . 4637 1 68 . 1 1 12 12 ILE HD13 H 1 0.72 . . 1 . . . . . . . . 4637 1 69 . 1 1 12 12 ILE CA C 13 57.5 . . 1 . . . . . . . . 4637 1 70 . 1 1 12 12 ILE CB C 13 35.8 . . 1 . . . . . . . . 4637 1 71 . 1 1 12 12 ILE N N 15 123.55 . . 1 . . . . . . . . 4637 1 72 . 1 1 13 13 SER H H 1 8.73 . . 1 . . . . . . . . 4637 1 73 . 1 1 13 13 SER HA H 1 4.64 . . 1 . . . . . . . . 4637 1 74 . 1 1 13 13 SER HB2 H 1 4.06 . . 1 . . . . . . . . 4637 1 75 . 1 1 13 13 SER HB3 H 1 4.06 . . 1 . . . . . . . . 4637 1 76 . 1 1 13 13 SER CA C 13 53.8 . . 1 . . . . . . . . 4637 1 77 . 1 1 13 13 SER CB C 13 59.5 . . 1 . . . . . . . . 4637 1 78 . 1 1 13 13 SER N N 15 127.30 . . 1 . . . . . . . . 4637 1 79 . 1 1 14 14 PRO HA H 1 4.19 . . 1 . . . . . . . . 4637 1 80 . 1 1 14 14 PRO HB2 H 1 2.19 . . 2 . . . . . . . . 4637 1 81 . 1 1 14 14 PRO HB3 H 1 2.38 . . 2 . . . . . . . . 4637 1 82 . 1 1 14 14 PRO HG2 H 1 3.65 . . 2 . . . . . . . . 4637 1 83 . 1 1 14 14 PRO HG3 H 1 3.90 . . 2 . . . . . . . . 4637 1 84 . 1 1 14 14 PRO HD2 H 1 1.94 . . 2 . . . . . . . . 4637 1 85 . 1 1 14 14 PRO HD3 H 1 2.04 . . 2 . . . . . . . . 4637 1 86 . 1 1 14 14 PRO CA C 13 62.5 . . 1 . . . . . . . . 4637 1 87 . 1 1 14 14 PRO CB C 13 27.7 . . 1 . . . . . . . . 4637 1 88 . 1 1 15 15 GLN H H 1 8.45 . . 1 . . . . . . . . 4637 1 89 . 1 1 15 15 GLN HA H 1 4.08 . . 1 . . . . . . . . 4637 1 90 . 1 1 15 15 GLN HB2 H 1 1.93 . . 2 . . . . . . . . 4637 1 91 . 1 1 15 15 GLN HB3 H 1 2.07 . . 2 . . . . . . . . 4637 1 92 . 1 1 15 15 GLN HG2 H 1 2.40 . . 1 . . . . . . . . 4637 1 93 . 1 1 15 15 GLN HG3 H 1 2.40 . . 1 . . . . . . . . 4637 1 94 . 1 1 15 15 GLN HE21 H 1 6.85 . . 2 . . . . . . . . 4637 1 95 . 1 1 15 15 GLN HE22 H 1 7.62 . . 2 . . . . . . . . 4637 1 96 . 1 1 15 15 GLN CA C 13 56.5 . . 1 . . . . . . . . 4637 1 97 . 1 1 15 15 GLN CB C 13 24.4 . . 1 . . . . . . . . 4637 1 98 . 1 1 15 15 GLN N N 15 120.16 . . 1 . . . . . . . . 4637 1 99 . 1 1 16 16 ALA H H 1 7.98 . . 1 . . . . . . . . 4637 1 100 . 1 1 16 16 ALA HA H 1 4.12 . . 1 . . . . . . . . 4637 1 101 . 1 1 16 16 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4637 1 102 . 1 1 16 16 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4637 1 103 . 1 1 16 16 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4637 1 104 . 1 1 16 16 ALA CA C 13 51.7 . . 1 . . . . . . . . 4637 1 105 . 1 1 16 16 ALA CB C 13 16.0 . . 1 . . . . . . . . 4637 1 106 . 1 1 16 16 ALA N N 15 127.28 . . 1 . . . . . . . . 4637 1 107 . 1 1 17 17 ARG H H 1 8.46 . . 1 . . . . . . . . 4637 1 108 . 1 1 17 17 ARG HA H 1 3.45 . . 1 . . . . . . . . 4637 1 109 . 1 1 17 17 ARG HB2 H 1 1.79 . . 2 . . . . . . . . 4637 1 110 . 1 1 17 17 ARG HB3 H 1 1.88 . . 2 . . . . . . . . 4637 1 111 . 1 1 17 17 ARG HG2 H 1 1.59 . . 2 . . . . . . . . 4637 1 112 . 1 1 17 17 ARG HG3 H 1 1.70 . . 2 . . . . . . . . 4637 1 113 . 1 1 17 17 ARG HD2 H 1 3.23 . . 2 . . . . . . . . 4637 1 114 . 1 1 17 17 ARG HD3 H 1 3.33 . . 2 . . . . . . . . 4637 1 115 . 1 1 17 17 ARG CA C 13 56.5 . . 1 . . . . . . . . 4637 1 116 . 1 1 17 17 ARG CB C 13 27.4 . . 1 . . . . . . . . 4637 1 117 . 1 1 17 17 ARG N N 15 120.16 . . 1 . . . . . . . . 4637 1 118 . 1 1 18 18 ALA H H 1 7.77 . . 1 . . . . . . . . 4637 1 119 . 1 1 18 18 ALA HA H 1 3.90 . . 1 . . . . . . . . 4637 1 120 . 1 1 18 18 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4637 1 121 . 1 1 18 18 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4637 1 122 . 1 1 18 18 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4637 1 123 . 1 1 18 18 ALA CA C 13 51.2 . . 1 . . . . . . . . 4637 1 124 . 1 1 18 18 ALA CB C 13 15.0 . . 1 . . . . . . . . 4637 1 125 . 1 1 18 18 ALA N N 15 122.87 . . 1 . . . . . . . . 4637 1 126 . 1 1 19 19 PHE H H 1 7.62 . . 1 . . . . . . . . 4637 1 127 . 1 1 19 19 PHE HA H 1 4.21 . . 1 . . . . . . . . 4637 1 128 . 1 1 19 19 PHE HB2 H 1 3.15 . . 2 . . . . . . . . 4637 1 129 . 1 1 19 19 PHE HB3 H 1 3.21 . . 2 . . . . . . . . 4637 1 130 . 1 1 19 19 PHE HD1 H 1 7.11 . . 3 . . . . . . . . 4637 1 131 . 1 1 19 19 PHE HD2 H 1 7.12 . . 3 . . . . . . . . 4637 1 132 . 1 1 19 19 PHE HE1 H 1 7.26 . . 1 . . . . . . . . 4637 1 133 . 1 1 19 19 PHE HE2 H 1 7.26 . . 1 . . . . . . . . 4637 1 134 . 1 1 19 19 PHE CA C 13 57.5 . . 1 . . . . . . . . 4637 1 135 . 1 1 19 19 PHE CB C 13 35.8 . . 1 . . . . . . . . 4637 1 136 . 1 1 19 19 PHE N N 15 122.87 . . 1 . . . . . . . . 4637 1 137 . 1 1 20 20 LEU H H 1 8.36 . . 1 . . . . . . . . 4637 1 138 . 1 1 20 20 LEU HA H 1 3.41 . . 1 . . . . . . . . 4637 1 139 . 1 1 20 20 LEU HB2 H 1 1.53 . . 2 . . . . . . . . 4637 1 140 . 1 1 20 20 LEU HB3 H 1 -0.21 . . 4 . . . . . . . . 4637 1 141 . 1 1 20 20 LEU HG H 1 0.548 . . 4 . . . . . . . . 4637 1 142 . 1 1 20 20 LEU HD11 H 1 -0.65 . . 4 . . . . . . . . 4637 1 143 . 1 1 20 20 LEU HD12 H 1 -0.65 . . 4 . . . . . . . . 4637 1 144 . 1 1 20 20 LEU HD13 H 1 -0.65 . . 4 . . . . . . . . 4637 1 145 . 1 1 20 20 LEU CA C 13 55.4 . . 1 . . . . . . . . 4637 1 146 . 1 1 20 20 LEU CB C 13 35.0 . . 1 . . . . . . . . 4637 1 147 . 1 1 20 20 LEU N N 15 123.55 . . 1 . . . . . . . . 4637 1 148 . 1 1 21 21 GLU H H 1 8.09 . . 1 . . . . . . . . 4637 1 149 . 1 1 21 21 GLU HA H 1 4.09 . . 1 . . . . . . . . 4637 1 150 . 1 1 21 21 GLU HB2 H 1 2.09 . . 2 . . . . . . . . 4637 1 151 . 1 1 21 21 GLU HG2 H 1 2.54 . . 2 . . . . . . . . 4637 1 152 . 1 1 21 21 GLU CA C 13 55.3 . . 1 . . . . . . . . 4637 1 153 . 1 1 21 21 GLU CB C 13 26.0 . . 1 . . . . . . . . 4637 1 154 . 1 1 21 21 GLU N N 15 118.80 . . 1 . . . . . . . . 4637 1 155 . 1 1 22 22 GLN H H 1 7.46 . . 1 . . . . . . . . 4637 1 156 . 1 1 22 22 GLN HA H 1 3.97 . . 1 . . . . . . . . 4637 1 157 . 1 1 22 22 GLN HB2 H 1 2.03 . . 2 . . . . . . . . 4637 1 158 . 1 1 22 22 GLN HB3 H 1 2.12 . . 2 . . . . . . . . 4637 1 159 . 1 1 22 22 GLN HG2 H 1 2.26 . . 2 . . . . . . . . 4637 1 160 . 1 1 22 22 GLN HG3 H 1 2.43 . . 2 . . . . . . . . 4637 1 161 . 1 1 22 22 GLN HE21 H 1 7.08 . . 2 . . . . . . . . 4637 1 162 . 1 1 22 22 GLN HE22 H 1 7.15 . . 2 . . . . . . . . 4637 1 163 . 1 1 22 22 GLN CA C 13 55.4 . . 1 . . . . . . . . 4637 1 164 . 1 1 22 22 GLN CB C 13 25.5 . . 1 . . . . . . . . 4637 1 165 . 1 1 22 22 GLN N N 15 121.52 . . 1 . . . . . . . . 4637 1 166 . 1 1 23 23 VAL H H 1 8.04 . . 1 . . . . . . . . 4637 1 167 . 1 1 23 23 VAL HA H 1 3.49 . . 1 . . . . . . . . 4637 1 168 . 1 1 23 23 VAL HB H 1 2.15 . . 1 . . . . . . . . 4637 1 169 . 1 1 23 23 VAL HG11 H 1 0.64 . . 2 . . . . . . . . 4637 1 170 . 1 1 23 23 VAL HG12 H 1 0.64 . . 2 . . . . . . . . 4637 1 171 . 1 1 23 23 VAL HG13 H 1 0.64 . . 2 . . . . . . . . 4637 1 172 . 1 1 23 23 VAL HG21 H 1 1.03 . . 2 . . . . . . . . 4637 1 173 . 1 1 23 23 VAL HG22 H 1 1.03 . . 2 . . . . . . . . 4637 1 174 . 1 1 23 23 VAL HG23 H 1 1.03 . . 2 . . . . . . . . 4637 1 175 . 1 1 23 23 VAL CA C 13 62.6 . . 1 . . . . . . . . 4637 1 176 . 1 1 23 23 VAL CB C 13 28.6 . . 1 . . . . . . . . 4637 1 177 . 1 1 23 23 VAL N N 15 123.55 . . 1 . . . . . . . . 4637 1 178 . 1 1 24 24 PHE H H 1 8.75 . . 1 . . . . . . . . 4637 1 179 . 1 1 24 24 PHE HA H 1 4.65 . . 1 . . . . . . . . 4637 1 180 . 1 1 24 24 PHE HB2 H 1 3.13 . . 1 . . . . . . . . 4637 1 181 . 1 1 24 24 PHE HB3 H 1 3.16 . . 1 . . . . . . . . 4637 1 182 . 1 1 24 24 PHE HD1 H 1 7.14 . . 3 . . . . . . . . 4637 1 183 . 1 1 24 24 PHE HD2 H 1 7.15 . . 3 . . . . . . . . 4637 1 184 . 1 1 24 24 PHE HE1 H 1 7.53 . . 3 . . . . . . . . 4637 1 185 . 1 1 24 24 PHE HZ H 1 7.30 . . 1 . . . . . . . . 4637 1 186 . 1 1 24 24 PHE CA C 13 56.2 . . 1 . . . . . . . . 4637 1 187 . 1 1 24 24 PHE CB C 13 36.0 . . 1 . . . . . . . . 4637 1 188 . 1 1 24 24 PHE N N 15 122.87 . . 1 . . . . . . . . 4637 1 189 . 1 1 25 25 ARG H H 1 7.44 . . 1 . . . . . . . . 4637 1 190 . 1 1 25 25 ARG HA H 1 3.96 . . 1 . . . . . . . . 4637 1 191 . 1 1 25 25 ARG HB2 H 1 1.71 . . 4 . . . . . . . . 4637 1 192 . 1 1 25 25 ARG HB3 H 1 1.90 . . 4 . . . . . . . . 4637 1 193 . 1 1 25 25 ARG HG2 H 1 1.71 . . 4 . . . . . . . . 4637 1 194 . 1 1 25 25 ARG HD2 H 1 3.16 . . 2 . . . . . . . . 4637 1 195 . 1 1 25 25 ARG CA C 13 55.4 . . 1 . . . . . . . . 4637 1 196 . 1 1 25 25 ARG CB C 13 27.6 . . 1 . . . . . . . . 4637 1 197 . 1 1 25 25 ARG N N 15 116.77 . . 1 . . . . . . . . 4637 1 198 . 1 1 26 26 ARG H H 1 7.59 . . 1 . . . . . . . . 4637 1 199 . 1 1 26 26 ARG HA H 1 4.28 . . 1 . . . . . . . . 4637 1 200 . 1 1 26 26 ARG HB2 H 1 1.86 . . 1 . . . . . . . . 4637 1 201 . 1 1 26 26 ARG HB3 H 1 1.86 . . 1 . . . . . . . . 4637 1 202 . 1 1 26 26 ARG HG2 H 1 1.62 . . 2 . . . . . . . . 4637 1 203 . 1 1 26 26 ARG HD2 H 1 3.16 . . 2 . . . . . . . . 4637 1 204 . 1 1 26 26 ARG CA C 13 54.2 . . 1 . . . . . . . . 4637 1 205 . 1 1 26 26 ARG CB C 13 28.2 . . 1 . . . . . . . . 4637 1 206 . 1 1 26 26 ARG N N 15 119.48 . . 1 . . . . . . . . 4637 1 207 . 1 1 27 27 LYS H H 1 8.55 . . 1 . . . . . . . . 4637 1 208 . 1 1 27 27 LYS HA H 1 4.26 . . 1 . . . . . . . . 4637 1 209 . 1 1 27 27 LYS HB2 H 1 1.75 . . 1 . . . . . . . . 4637 1 210 . 1 1 27 27 LYS HB3 H 1 1.75 . . 1 . . . . . . . . 4637 1 211 . 1 1 27 27 LYS HG2 H 1 1.29 . . 2 . . . . . . . . 4637 1 212 . 1 1 27 27 LYS HG3 H 1 1.32 . . 2 . . . . . . . . 4637 1 213 . 1 1 27 27 LYS HD2 H 1 1.56 . . 2 . . . . . . . . 4637 1 214 . 1 1 27 27 LYS CA C 13 53.4 . . 1 . . . . . . . . 4637 1 215 . 1 1 27 27 LYS CB C 13 31.6 . . 1 . . . . . . . . 4637 1 216 . 1 1 27 27 LYS N N 15 124.23 . . 1 . . . . . . . . 4637 1 217 . 1 1 28 28 GLN H H 1 7.91 . . 1 . . . . . . . . 4637 1 218 . 1 1 28 28 GLN HA H 1 4.12 . . 1 . . . . . . . . 4637 1 219 . 1 1 28 28 GLN HB2 H 1 2.00 . . 2 . . . . . . . . 4637 1 220 . 1 1 28 28 GLN HG2 H 1 1.62 . . 2 . . . . . . . . 4637 1 221 . 1 1 28 28 GLN HG3 H 1 1.75 . . 2 . . . . . . . . 4637 1 222 . 1 1 28 28 GLN HE21 H 1 6.51 . . 2 . . . . . . . . 4637 1 223 . 1 1 28 28 GLN HE22 H 1 7.32 . . 2 . . . . . . . . 4637 1 224 . 1 1 28 28 GLN CA C 13 53.3 . . 1 . . . . . . . . 4637 1 225 . 1 1 28 28 GLN CB C 13 31.5 . . 1 . . . . . . . . 4637 1 226 . 1 1 28 28 GLN N N 15 120.16 . . 1 . . . . . . . . 4637 1 227 . 1 1 29 29 SER H H 1 7.42 . . 1 . . . . . . . . 4637 1 228 . 1 1 29 29 SER HA H 1 4.52 . . 1 . . . . . . . . 4637 1 229 . 1 1 29 29 SER HB2 H 1 3.68 . . 2 . . . . . . . . 4637 1 230 . 1 1 29 29 SER HB3 H 1 2.69 . . 2 . . . . . . . . 4637 1 231 . 1 1 29 29 SER CA C 13 53.4 . . 1 . . . . . . . . 4637 1 232 . 1 1 29 29 SER CB C 13 61.6 . . 1 . . . . . . . . 4637 1 233 . 1 1 29 29 SER N N 15 113.76 . . 1 . . . . . . . . 4637 1 234 . 1 1 30 30 LEU H H 1 8.19 . . 1 . . . . . . . . 4637 1 235 . 1 1 30 30 LEU HA H 1 4.52 . . 1 . . . . . . . . 4637 1 236 . 1 1 30 30 LEU HB2 H 1 1.21 . . 2 . . . . . . . . 4637 1 237 . 1 1 30 30 LEU HB3 H 1 1.30 . . 2 . . . . . . . . 4637 1 238 . 1 1 30 30 LEU HG H 1 0.77 . . 1 . . . . . . . . 4637 1 239 . 1 1 30 30 LEU HD11 H 1 0.26 . . 2 . . . . . . . . 4637 1 240 . 1 1 30 30 LEU HD12 H 1 0.26 . . 2 . . . . . . . . 4637 1 241 . 1 1 30 30 LEU HD13 H 1 0.26 . . 2 . . . . . . . . 4637 1 242 . 1 1 30 30 LEU HD21 H 1 0.47 . . 2 . . . . . . . . 4637 1 243 . 1 1 30 30 LEU HD22 H 1 0.47 . . 2 . . . . . . . . 4637 1 244 . 1 1 30 30 LEU HD23 H 1 0.47 . . 2 . . . . . . . . 4637 1 245 . 1 1 30 30 LEU CA C 13 50.1 . . 1 . . . . . . . . 4637 1 246 . 1 1 30 30 LEU CB C 13 41.9 . . 1 . . . . . . . . 4637 1 247 . 1 1 30 30 LEU N N 15 125.93 . . 1 . . . . . . . . 4637 1 248 . 1 1 31 31 ASN H H 1 9.24 . . 1 . . . . . . . . 4637 1 249 . 1 1 31 31 ASN HA H 1 4.71 . . 1 . . . . . . . . 4637 1 250 . 1 1 31 31 ASN HB2 H 1 2.80 . . 2 . . . . . . . . 4637 1 251 . 1 1 31 31 ASN HB3 H 1 3.31 . . 2 . . . . . . . . 4637 1 252 . 1 1 31 31 ASN HD21 H 1 6.81 . . 2 . . . . . . . . 4637 1 253 . 1 1 31 31 ASN HD22 H 1 7.37 . . 2 . . . . . . . . 4637 1 254 . 1 1 31 31 ASN CA C 13 48.2 . . 1 . . . . . . . . 4637 1 255 . 1 1 31 31 ASN CB C 13 34.7 . . 1 . . . . . . . . 4637 1 256 . 1 1 31 31 ASN N N 15 124.57 . . 1 . . . . . . . . 4637 1 257 . 1 1 32 32 SER H H 1 8.46 . . 1 . . . . . . . . 4637 1 258 . 1 1 32 32 SER HA H 1 3.93 . . 1 . . . . . . . . 4637 1 259 . 1 1 32 32 SER HB2 H 1 3.22 . . 2 . . . . . . . . 4637 1 260 . 1 1 32 32 SER HB3 H 1 3.48 . . 2 . . . . . . . . 4637 1 261 . 1 1 32 32 SER CA C 13 59.6 . . 1 . . . . . . . . 4637 1 262 . 1 1 32 32 SER CB C 13 61.8 . . 1 . . . . . . . . 4637 1 263 . 1 1 32 32 SER N N 15 115.76 . . 1 . . . . . . . . 4637 1 264 . 1 1 33 33 LYS H H 1 7.90 . . 1 . . . . . . . . 4637 1 265 . 1 1 33 33 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 4637 1 266 . 1 1 33 33 LYS HB3 H 1 1.83 . . 2 . . . . . . . . 4637 1 267 . 1 1 33 33 LYS HG2 H 1 1.38 . . 2 . . . . . . . . 4637 1 268 . 1 1 33 33 LYS HG3 H 1 1.44 . . 2 . . . . . . . . 4637 1 269 . 1 1 33 33 LYS HD2 H 1 1.62 . . 2 . . . . . . . . 4637 1 270 . 1 1 33 33 LYS HE2 H 1 3.26 . . 2 . . . . . . . . 4637 1 271 . 1 1 33 33 LYS HE3 H 1 3.49 . . 2 . . . . . . . . 4637 1 272 . 1 1 33 33 LYS CA C 13 55.4 . . 1 . . . . . . . . 4637 1 273 . 1 1 33 33 LYS CB C 13 29.0 . . 1 . . . . . . . . 4637 1 274 . 1 1 33 33 LYS N N 15 125.93 . . 1 . . . . . . . . 4637 1 275 . 1 1 34 34 GLU H H 1 8.60 . . 1 . . . . . . . . 4637 1 276 . 1 1 34 34 GLU HA H 1 4.01 . . 1 . . . . . . . . 4637 1 277 . 1 1 34 34 GLU HB2 H 1 2.14 . . 2 . . . . . . . . 4637 1 278 . 1 1 34 34 GLU HB3 H 1 2.17 . . 2 . . . . . . . . 4637 1 279 . 1 1 34 34 GLU HG2 H 1 2.47 . . 2 . . . . . . . . 4637 1 280 . 1 1 34 34 GLU HG3 H 1 2.51 . . 2 . . . . . . . . 4637 1 281 . 1 1 34 34 GLU CA C 13 55.4 . . 1 . . . . . . . . 4637 1 282 . 1 1 34 34 GLU CB C 13 27.6 . . 1 . . . . . . . . 4637 1 283 . 1 1 34 34 GLU N N 15 122.87 . . 1 . . . . . . . . 4637 1 284 . 1 1 35 35 LYS H H 1 8.55 . . 1 . . . . . . . . 4637 1 285 . 1 1 35 35 LYS HA H 1 3.72 . . 1 . . . . . . . . 4637 1 286 . 1 1 35 35 LYS HB2 H 1 1.90 . . 2 . . . . . . . . 4637 1 287 . 1 1 35 35 LYS HG2 H 1 1.02 . . 2 . . . . . . . . 4637 1 288 . 1 1 35 35 LYS HG3 H 1 1.38 . . 2 . . . . . . . . 4637 1 289 . 1 1 35 35 LYS HD2 H 1 1.62 . . 2 . . . . . . . . 4637 1 290 . 1 1 35 35 LYS HD3 H 1 1.65 . . 2 . . . . . . . . 4637 1 291 . 1 1 35 35 LYS HE2 H 1 2.89 . . 2 . . . . . . . . 4637 1 292 . 1 1 35 35 LYS CA C 13 57.5 . . 1 . . . . . . . . 4637 1 293 . 1 1 35 35 LYS CB C 13 29.6 . . 1 . . . . . . . . 4637 1 294 . 1 1 35 35 LYS N N 15 120.84 . . 1 . . . . . . . . 4637 1 295 . 1 1 36 36 GLU H H 1 7.55 . . 1 . . . . . . . . 4637 1 296 . 1 1 36 36 GLU HA H 1 3.89 . . 1 . . . . . . . . 4637 1 297 . 1 1 36 36 GLU HB2 H 1 2.14 . . 2 . . . . . . . . 4637 1 298 . 1 1 36 36 GLU HB3 H 1 2.22 . . 2 . . . . . . . . 4637 1 299 . 1 1 36 36 GLU HG2 H 1 2.46 . . 2 . . . . . . . . 4637 1 300 . 1 1 36 36 GLU CA C 13 56.5 . . 1 . . . . . . . . 4637 1 301 . 1 1 36 36 GLU CB C 13 25.7 . . 1 . . . . . . . . 4637 1 302 . 1 1 36 36 GLU N N 15 119.82 . . 1 . . . . . . . . 4637 1 303 . 1 1 37 37 GLU H H 1 8.05 . . 1 . . . . . . . . 4637 1 304 . 1 1 37 37 GLU HA H 1 4.03 . . 1 . . . . . . . . 4637 1 305 . 1 1 37 37 GLU HB2 H 1 2.09 . . 2 . . . . . . . . 4637 1 306 . 1 1 37 37 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 4637 1 307 . 1 1 37 37 GLU HG2 H 1 2.28 . . 2 . . . . . . . . 4637 1 308 . 1 1 37 37 GLU HG3 H 1 2.44 . . 2 . . . . . . . . 4637 1 309 . 1 1 37 37 GLU CA C 13 55.8 . . 1 . . . . . . . . 4637 1 310 . 1 1 37 37 GLU CB C 13 26.5 . . 1 . . . . . . . . 4637 1 311 . 1 1 37 37 GLU N N 15 122.81 . . 1 . . . . . . . . 4637 1 312 . 1 1 38 38 VAL H H 1 8.59 . . 1 . . . . . . . . 4637 1 313 . 1 1 38 38 VAL HA H 1 3.62 . . 1 . . . . . . . . 4637 1 314 . 1 1 38 38 VAL HB H 1 2.11 . . 1 . . . . . . . . 4637 1 315 . 1 1 38 38 VAL HG11 H 1 0.99 . . 2 . . . . . . . . 4637 1 316 . 1 1 38 38 VAL HG12 H 1 0.99 . . 2 . . . . . . . . 4637 1 317 . 1 1 38 38 VAL HG13 H 1 0.99 . . 2 . . . . . . . . 4637 1 318 . 1 1 38 38 VAL HG21 H 1 1.15 . . 2 . . . . . . . . 4637 1 319 . 1 1 38 38 VAL HG22 H 1 1.15 . . 2 . . . . . . . . 4637 1 320 . 1 1 38 38 VAL HG23 H 1 1.15 . . 2 . . . . . . . . 4637 1 321 . 1 1 38 38 VAL CA C 13 63.7 . . 1 . . . . . . . . 4637 1 322 . 1 1 38 38 VAL CB C 13 28.5 . . 1 . . . . . . . . 4637 1 323 . 1 1 38 38 VAL N N 15 123.55 . . 1 . . . . . . . . 4637 1 324 . 1 1 39 39 ALA H H 1 8.16 . . 1 . . . . . . . . 4637 1 325 . 1 1 39 39 ALA HA H 1 3.51 . . 1 . . . . . . . . 4637 1 326 . 1 1 39 39 ALA HB1 H 1 1.39 . . 1 . . . . . . . . 4637 1 327 . 1 1 39 39 ALA HB2 H 1 1.39 . . 1 . . . . . . . . 4637 1 328 . 1 1 39 39 ALA HB3 H 1 1.39 . . 1 . . . . . . . . 4637 1 329 . 1 1 39 39 ALA CA C 13 52.4 . . 1 . . . . . . . . 4637 1 330 . 1 1 39 39 ALA CB C 13 14.5 . . 1 . . . . . . . . 4637 1 331 . 1 1 39 39 ALA N N 15 124.57 . . 1 . . . . . . . . 4637 1 332 . 1 1 40 40 LYS H H 1 7.70 . . 1 . . . . . . . . 4637 1 333 . 1 1 40 40 LYS HA H 1 4.03 . . 1 . . . . . . . . 4637 1 334 . 1 1 40 40 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 4637 1 335 . 1 1 40 40 LYS HB3 H 1 1.90 . . 2 . . . . . . . . 4637 1 336 . 1 1 40 40 LYS HG2 H 1 1.37 . . 4 . . . . . . . . 4637 1 337 . 1 1 40 40 LYS HG3 H 1 1.53 . . 4 . . . . . . . . 4637 1 338 . 1 1 40 40 LYS CA C 13 55.4 . . 1 . . . . . . . . 4637 1 339 . 1 1 40 40 LYS CB C 13 29.6 . . 1 . . . . . . . . 4637 1 340 . 1 1 40 40 LYS N N 15 118.8 . . 1 . . . . . . . . 4637 1 341 . 1 1 41 41 LYS H H 1 7.77 . . 1 . . . . . . . . 4637 1 342 . 1 1 41 41 LYS HA H 1 3.92 . . 1 . . . . . . . . 4637 1 343 . 1 1 41 41 LYS HB2 H 1 1.66 . . 4 . . . . . . . . 4637 1 344 . 1 1 41 41 LYS HB3 H 1 1.70 . . 4 . . . . . . . . 4637 1 345 . 1 1 41 41 LYS HG2 H 1 1.27 . . 4 . . . . . . . . 4637 1 346 . 1 1 41 41 LYS CA C 13 55.3 . . 1 . . . . . . . . 4637 1 347 . 1 1 41 41 LYS CB C 13 29.5 . . 1 . . . . . . . . 4637 1 348 . 1 1 41 41 LYS N N 15 121.5 . . 1 . . . . . . . . 4637 1 349 . 1 1 42 42 CYS H H 1 7.69 . . 1 . . . . . . . . 4637 1 350 . 1 1 42 42 CYS HA H 1 4.26 . . 1 . . . . . . . . 4637 1 351 . 1 1 42 42 CYS HB2 H 1 2.56 . . 2 . . . . . . . . 4637 1 352 . 1 1 42 42 CYS HB3 H 1 2.75 . . 2 . . . . . . . . 4637 1 353 . 1 1 42 42 CYS CA C 13 56.5 . . 1 . . . . . . . . 4637 1 354 . 1 1 42 42 CYS CB C 13 26.5 . . 1 . . . . . . . . 4637 1 355 . 1 1 42 42 CYS N N 15 114.4 . . 1 . . . . . . . . 4637 1 356 . 1 1 43 43 GLY H H 1 7.85 . . 1 . . . . . . . . 4637 1 357 . 1 1 43 43 GLY HA2 H 1 3.92 . . 2 . . . . . . . . 4637 1 358 . 1 1 43 43 GLY CA C 13 44.1 . . 1 . . . . . . . . 4637 1 359 . 1 1 43 43 GLY N N 15 112.7 . . 1 . . . . . . . . 4637 1 360 . 1 1 44 44 ILE H H 1 7.74 . . 1 . . . . . . . . 4637 1 361 . 1 1 44 44 ILE HA H 1 4.92 . . 1 . . . . . . . . 4637 1 362 . 1 1 44 44 ILE HB H 1 2.21 . . 1 . . . . . . . . 4637 1 363 . 1 1 44 44 ILE HG12 H 1 0.75 . . 2 . . . . . . . . 4637 1 364 . 1 1 44 44 ILE HG13 H 1 0.89 . . 2 . . . . . . . . 4637 1 365 . 1 1 44 44 ILE HG21 H 1 1.31 . . 1 . . . . . . . . 4637 1 366 . 1 1 44 44 ILE HG22 H 1 1.31 . . 1 . . . . . . . . 4637 1 367 . 1 1 44 44 ILE HG23 H 1 1.31 . . 1 . . . . . . . . 4637 1 368 . 1 1 44 44 ILE HD11 H 1 0.59 . . 1 . . . . . . . . 4637 1 369 . 1 1 44 44 ILE HD12 H 1 0.59 . . 1 . . . . . . . . 4637 1 370 . 1 1 44 44 ILE HD13 H 1 0.59 . . 1 . . . . . . . . 4637 1 371 . 1 1 44 44 ILE CA C 13 55.4 . . 1 . . . . . . . . 4637 1 372 . 1 1 44 44 ILE CB C 13 36.7 . . 1 . . . . . . . . 4637 1 373 . 1 1 44 44 ILE N N 15 115.41 . . 1 . . . . . . . . 4637 1 374 . 1 1 45 45 THR H H 1 8.43 . . 1 . . . . . . . . 4637 1 375 . 1 1 45 45 THR HA H 1 4.84 . . 1 . . . . . . . . 4637 1 376 . 1 1 45 45 THR HB H 1 2.47 . . 1 . . . . . . . . 4637 1 377 . 1 1 45 45 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4637 1 378 . 1 1 45 45 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4637 1 379 . 1 1 45 45 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4637 1 380 . 1 1 45 45 THR CA C 13 56.5 . . 1 . . . . . . . . 4637 1 381 . 1 1 45 45 THR CB C 13 65.6 . . 1 . . . . . . . . 4637 1 382 . 1 1 45 45 THR N N 15 112.02 . . 1 . . . . . . . . 4637 1 383 . 1 1 46 46 PRO HB2 H 1 2.18 . . 2 . . . . . . . . 4637 1 384 . 1 1 46 46 PRO HB3 H 1 2.28 . . 2 . . . . . . . . 4637 1 385 . 1 1 46 46 PRO HG2 H 1 1.83 . . 2 . . . . . . . . 4637 1 386 . 1 1 46 46 PRO HG3 H 1 1.98 . . 2 . . . . . . . . 4637 1 387 . 1 1 46 46 PRO HD2 H 1 3.82 . . 2 . . . . . . . . 4637 1 388 . 1 1 46 46 PRO CA C 13 62.6 . . 1 . . . . . . . . 4637 1 389 . 1 1 46 46 PRO CB C 13 29.4 . . 1 . . . . . . . . 4637 1 390 . 1 1 47 47 LEU H H 1 7.75 . . 1 . . . . . . . . 4637 1 391 . 1 1 47 47 LEU HA H 1 4.18 . . 1 . . . . . . . . 4637 1 392 . 1 1 47 47 LEU HB2 H 1 1.61 . . 2 . . . . . . . . 4637 1 393 . 1 1 47 47 LEU HB3 H 1 1.64 . . 2 . . . . . . . . 4637 1 394 . 1 1 47 47 LEU HG H 1 1.31 . . 1 . . . . . . . . 4637 1 395 . 1 1 47 47 LEU HD11 H 1 0.86 . . 2 . . . . . . . . 4637 1 396 . 1 1 47 47 LEU HD12 H 1 0.86 . . 2 . . . . . . . . 4637 1 397 . 1 1 47 47 LEU HD13 H 1 0.86 . . 2 . . . . . . . . 4637 1 398 . 1 1 47 47 LEU HD21 H 1 0.91 . . 2 . . . . . . . . 4637 1 399 . 1 1 47 47 LEU HD22 H 1 0.91 . . 2 . . . . . . . . 4637 1 400 . 1 1 47 47 LEU HD23 H 1 0.91 . . 2 . . . . . . . . 4637 1 401 . 1 1 47 47 LEU CA C 13 55.3 . . 1 . . . . . . . . 4637 1 402 . 1 1 47 47 LEU CB C 13 38.9 . . 1 . . . . . . . . 4637 1 403 . 1 1 47 47 LEU N N 15 120.84 . . 1 . . . . . . . . 4637 1 404 . 1 1 48 48 GLN H H 1 7.83 . . 1 . . . . . . . . 4637 1 405 . 1 1 48 48 GLN HA H 1 3.99 . . 1 . . . . . . . . 4637 1 406 . 1 1 48 48 GLN HB2 H 1 1.86 . . 2 . . . . . . . . 4637 1 407 . 1 1 48 48 GLN HG2 H 1 2.39 . . 2 . . . . . . . . 4637 1 408 . 1 1 48 48 GLN HG3 H 1 2.45 . . 2 . . . . . . . . 4637 1 409 . 1 1 48 48 GLN HE21 H 1 6.80 . . 2 . . . . . . . . 4637 1 410 . 1 1 48 48 GLN HE22 H 1 7.39 . . 2 . . . . . . . . 4637 1 411 . 1 1 48 48 GLN CA C 13 55.4 . . 1 . . . . . . . . 4637 1 412 . 1 1 48 48 GLN CB C 13 26.5 . . 1 . . . . . . . . 4637 1 413 . 1 1 48 48 GLN N N 15 120.16 . . 1 . . . . . . . . 4637 1 414 . 1 1 49 49 VAL H H 1 7.84 . . 1 . . . . . . . . 4637 1 415 . 1 1 49 49 VAL HA H 1 3.59 . . 1 . . . . . . . . 4637 1 416 . 1 1 49 49 VAL HB H 1 2.37 . . 1 . . . . . . . . 4637 1 417 . 1 1 49 49 VAL HG11 H 1 0.94 . . 2 . . . . . . . . 4637 1 418 . 1 1 49 49 VAL HG12 H 1 0.94 . . 2 . . . . . . . . 4637 1 419 . 1 1 49 49 VAL HG13 H 1 0.94 . . 2 . . . . . . . . 4637 1 420 . 1 1 49 49 VAL HG21 H 1 0.99 . . 2 . . . . . . . . 4637 1 421 . 1 1 49 49 VAL HG22 H 1 0.99 . . 2 . . . . . . . . 4637 1 422 . 1 1 49 49 VAL HG23 H 1 0.99 . . 2 . . . . . . . . 4637 1 423 . 1 1 49 49 VAL CA C 13 63.7 . . 1 . . . . . . . . 4637 1 424 . 1 1 49 49 VAL CB C 13 28.5 . . 1 . . . . . . . . 4637 1 425 . 1 1 49 49 VAL N N 15 122.20 . . 1 . . . . . . . . 4637 1 426 . 1 1 50 50 ARG H H 1 8.26 . . 1 . . . . . . . . 4637 1 427 . 1 1 50 50 ARG HA H 1 4.07 . . 1 . . . . . . . . 4637 1 428 . 1 1 50 50 ARG HB2 H 1 2.20 . . 2 . . . . . . . . 4637 1 429 . 1 1 50 50 ARG HB3 H 1 2.39 . . 2 . . . . . . . . 4637 1 430 . 1 1 50 50 ARG HG2 H 1 1.54 . . 4 . . . . . . . . 4637 1 431 . 1 1 50 50 ARG HG3 H 1 1.88 . . 4 . . . . . . . . 4637 1 432 . 1 1 50 50 ARG HD2 H 1 3.23 . . 2 . . . . . . . . 4637 1 433 . 1 1 50 50 ARG CA C 13 56.8 . . 1 . . . . . . . . 4637 1 434 . 1 1 50 50 ARG CB C 13 27.6 . . 1 . . . . . . . . 4637 1 435 . 1 1 50 50 ARG N N 15 122.53 . . 1 . . . . . . . . 4637 1 436 . 1 1 51 51 VAL H H 1 8.57 . . 1 . . . . . . . . 4637 1 437 . 1 1 51 51 VAL HA H 1 3.59 . . 1 . . . . . . . . 4637 1 438 . 1 1 51 51 VAL HB H 1 2.07 . . 1 . . . . . . . . 4637 1 439 . 1 1 51 51 VAL HG11 H 1 0.92 . . 2 . . . . . . . . 4637 1 440 . 1 1 51 51 VAL HG12 H 1 0.92 . . 2 . . . . . . . . 4637 1 441 . 1 1 51 51 VAL HG13 H 1 0.92 . . 2 . . . . . . . . 4637 1 442 . 1 1 51 51 VAL HG21 H 1 1.12 . . 2 . . . . . . . . 4637 1 443 . 1 1 51 51 VAL HG22 H 1 1.12 . . 2 . . . . . . . . 4637 1 444 . 1 1 51 51 VAL HG23 H 1 1.12 . . 2 . . . . . . . . 4637 1 445 . 1 1 51 51 VAL CA C 13 62.6 . . 1 . . . . . . . . 4637 1 446 . 1 1 51 51 VAL CB C 13 29.6 . . 1 . . . . . . . . 4637 1 447 . 1 1 51 51 VAL N N 15 121.18 . . 1 . . . . . . . . 4637 1 448 . 1 1 52 52 TRP H H 1 8.24 . . 1 . . . . . . . . 4637 1 449 . 1 1 52 52 TRP HA H 1 4.03 . . 1 . . . . . . . . 4637 1 450 . 1 1 52 52 TRP HB2 H 1 3.22 . . 2 . . . . . . . . 4637 1 451 . 1 1 52 52 TRP HB3 H 1 3.50 . . 2 . . . . . . . . 4637 1 452 . 1 1 52 52 TRP HD1 H 1 7.17 . . 1 . . . . . . . . 4637 1 453 . 1 1 52 52 TRP HE1 H 1 9.81 . . 1 . . . . . . . . 4637 1 454 . 1 1 52 52 TRP HE3 H 1 6.94 . . 1 . . . . . . . . 4637 1 455 . 1 1 52 52 TRP HZ2 H 1 7.22 . . 1 . . . . . . . . 4637 1 456 . 1 1 52 52 TRP HZ3 H 1 5.87 . . 1 . . . . . . . . 4637 1 457 . 1 1 52 52 TRP HH2 H 1 6.39 . . 1 . . . . . . . . 4637 1 458 . 1 1 52 52 TRP CA C 13 59.6 . . 1 . . . . . . . . 4637 1 459 . 1 1 52 52 TRP CB C 13 29.4 . . 1 . . . . . . . . 4637 1 460 . 1 1 52 52 TRP N N 15 124.23 . . 1 . . . . . . . . 4637 1 461 . 1 1 53 53 PHE H H 1 8.76 . . 1 . . . . . . . . 4637 1 462 . 1 1 53 53 PHE HA H 1 3.60 . . 1 . . . . . . . . 4637 1 463 . 1 1 53 53 PHE HB2 H 1 3.24 . . 2 . . . . . . . . 4637 1 464 . 1 1 53 53 PHE HD1 H 1 7.30 . . 3 . . . . . . . . 4637 1 465 . 1 1 53 53 PHE HE1 H 1 7.86 . . 3 . . . . . . . . 4637 1 466 . 1 1 53 53 PHE HZ H 1 6.83 . . 1 . . . . . . . . 4637 1 467 . 1 1 53 53 PHE CA C 13 59.6 . . 1 . . . . . . . . 4637 1 468 . 1 1 53 53 PHE CB C 13 36.8 . . 1 . . . . . . . . 4637 1 469 . 1 1 53 53 PHE N N 15 121.18 . . 1 . . . . . . . . 4637 1 470 . 1 1 54 54 ILE H H 1 8.22 . . 1 . . . . . . . . 4637 1 471 . 1 1 54 54 ILE HA H 1 3.64 . . 1 . . . . . . . . 4637 1 472 . 1 1 54 54 ILE HB H 1 1.88 . . 1 . . . . . . . . 4637 1 473 . 1 1 54 54 ILE HG12 H 1 0.88 . . 2 . . . . . . . . 4637 1 474 . 1 1 54 54 ILE HG13 H 1 1.10 . . 2 . . . . . . . . 4637 1 475 . 1 1 54 54 ILE CA C 13 62.4 . . 1 . . . . . . . . 4637 1 476 . 1 1 54 54 ILE CB C 13 35.8 . . 1 . . . . . . . . 4637 1 477 . 1 1 54 54 ILE N N 15 122.53 . . 1 . . . . . . . . 4637 1 478 . 1 1 55 55 ASN H H 1 7.98 . . 1 . . . . . . . . 4637 1 479 . 1 1 55 55 ASN HA H 1 4.27 . . 1 . . . . . . . . 4637 1 480 . 1 1 55 55 ASN HB2 H 1 2.42 . . 2 . . . . . . . . 4637 1 481 . 1 1 55 55 ASN HB3 H 1 2.60 . . 2 . . . . . . . . 4637 1 482 . 1 1 55 55 ASN HD21 H 1 6.85 . . 2 . . . . . . . . 4637 1 483 . 1 1 55 55 ASN HD22 H 1 7.49 . . 2 . . . . . . . . 4637 1 484 . 1 1 55 55 ASN CA C 13 52.3 . . 1 . . . . . . . . 4637 1 485 . 1 1 55 55 ASN CB C 13 34.7 . . 1 . . . . . . . . 4637 1 486 . 1 1 55 55 ASN N N 15 120.50 . . 1 . . . . . . . . 4637 1 487 . 1 1 56 56 LYS H H 1 7.87 . . 1 . . . . . . . . 4637 1 488 . 1 1 56 56 LYS HA H 1 3.38 . . 1 . . . . . . . . 4637 1 489 . 1 1 56 56 LYS HB2 H 1 0.71 . . 4 . . . . . . . . 4637 1 490 . 1 1 56 56 LYS HG2 H 1 -0.06 . . 4 . . . . . . . . 4637 1 491 . 1 1 56 56 LYS HE2 H 1 2.20 . . 4 . . . . . . . . 4637 1 492 . 1 1 56 56 LYS CA C 13 53.4 . . 1 . . . . . . . . 4637 1 493 . 1 1 56 56 LYS CB C 13 28.1 . . 1 . . . . . . . . 4637 1 494 . 1 1 56 56 LYS N N 15 124.22 . . 1 . . . . . . . . 4637 1 495 . 1 1 57 57 ARG H H 1 7.94 . . 1 . . . . . . . . 4637 1 496 . 1 1 57 57 ARG HA H 1 4.12 . . 1 . . . . . . . . 4637 1 497 . 1 1 57 57 ARG HB2 H 1 1.99 . . 2 . . . . . . . . 4637 1 498 . 1 1 57 57 ARG HG2 H 1 1.61 . . 4 . . . . . . . . 4637 1 499 . 1 1 57 57 ARG HG3 H 1 1.74 . . 4 . . . . . . . . 4637 1 500 . 1 1 57 57 ARG CA C 13 55.3 . . 1 . . . . . . . . 4637 1 501 . 1 1 57 57 ARG CB C 13 28.4 . . 1 . . . . . . . . 4637 1 502 . 1 1 57 57 ARG N N 15 120.50 . . 1 . . . . . . . . 4637 1 503 . 1 1 58 58 MET H H 1 7.65 . . 1 . . . . . . . . 4637 1 504 . 1 1 58 58 MET HA H 1 4.27 . . 1 . . . . . . . . 4637 1 505 . 1 1 58 58 MET HB2 H 1 2.07 . . 2 . . . . . . . . 4637 1 506 . 1 1 58 58 MET HG2 H 1 2.56 . . 1 . . . . . . . . 4637 1 507 . 1 1 58 58 MET HG3 H 1 2.65 . . 1 . . . . . . . . 4637 1 508 . 1 1 58 58 MET CA C 13 53.4 . . 1 . . . . . . . . 4637 1 509 . 1 1 58 58 MET CB C 13 29.6 . . 1 . . . . . . . . 4637 1 510 . 1 1 58 58 MET N N 15 120.16 . . 1 . . . . . . . . 4637 1 511 . 1 1 59 59 ARG H H 1 7.67 . . 1 . . . . . . . . 4637 1 512 . 1 1 59 59 ARG HA H 1 4.28 . . 1 . . . . . . . . 4637 1 513 . 1 1 59 59 ARG HB2 H 1 1.70 . . 1 . . . . . . . . 4637 1 514 . 1 1 59 59 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4637 1 515 . 1 1 59 59 ARG HG2 H 1 1.59 . . 4 . . . . . . . . 4637 1 516 . 1 1 59 59 ARG HD2 H 1 3.06 . . 2 . . . . . . . . 4637 1 517 . 1 1 59 59 ARG CA C 13 53.4 . . 1 . . . . . . . . 4637 1 518 . 1 1 59 59 ARG CB C 13 27.6 . . 1 . . . . . . . . 4637 1 519 . 1 1 59 59 ARG N N 15 121.18 . . 1 . . . . . . . . 4637 1 520 . 1 1 60 60 SER H H 1 7.86 . . 1 . . . . . . . . 4637 1 521 . 1 1 60 60 SER HA H 1 4.40 . . 1 . . . . . . . . 4637 1 522 . 1 1 60 60 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4637 1 523 . 1 1 60 60 SER CA C 13 55.4 . . 1 . . . . . . . . 4637 1 524 . 1 1 60 60 SER CB C 13 60.6 . . 1 . . . . . . . . 4637 1 525 . 1 1 60 60 SER N N 15 119.14 . . 1 . . . . . . . . 4637 1 526 . 1 1 61 61 LYS H H 1 7.78 . . 1 . . . . . . . . 4637 1 527 . 1 1 61 61 LYS HA H 1 4.11 . . 1 . . . . . . . . 4637 1 528 . 1 1 61 61 LYS CA C 13 54.3 . . 1 . . . . . . . . 4637 1 529 . 1 1 61 61 LYS CB C 13 30.5 . . 1 . . . . . . . . 4637 1 530 . 1 1 61 61 LYS N N 15 130.00 . . 1 . . . . . . . . 4637 1 stop_ save_