data_15439 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15439 _Entry.Title ; URN1 FF domain yeast ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-21 _Entry.Accession_date 2007-08-21 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'URN1 FF domain yeast' _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 Roman Bonet . . . 15439 2 Ximena Ramirez-Espain . . . 15439 3 Maria Macias . J. . 15439 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' . 15439 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID FF . 15439 'helical bundle' . 15439 NMR . 15439 solution . 15439 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15439 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 397 15439 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 3 . . 2009-02-05 2007-08-21 update BMRB 'update residue sequence in entity' 15439 2 . . 2008-11-21 2007-08-21 update BMRB 'update entry citation' 15439 1 . . 2008-06-26 2007-08-21 original author 'original release' 15439 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2JUC 'BMRB Entry Tracking System' 15439 stop_ save_ ############### # Citations # ############### save_BMC _Citation.Sf_category citations _Citation.Sf_framecode BMC _Citation.Entry_ID 15439 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18536009 _Citation.Full_citation . _Citation.Title ; Solution structure of the yeast URN1 splicing factor FF domain: Comparative analysis of charge distributions in FF domain structures-FFs and SURPs, two domains with a similar fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 73 _Citation.Journal_issue 4 _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 1001 _Citation.Page_last 1009 _Citation.Year 2008 _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 Roman Bonet . . . 15439 1 2 Ximena Ramirez-Espain . . . 15439 1 3 Maria Macias . J. . 15439 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15439 _Assembly.ID 1 _Assembly.Name FF _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 entity 1 $FF A . yes native no no . . . 15439 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FF _Entity.Sf_category entity _Entity.Sf_framecode FF _Entity.Entry_ID 15439 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name FF _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 ; AMGDIDERNIFFELFDRYKL DKFSTWSLQSKKIENDPDFY KIRDDTVRESLFEEWCGE ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6868.629 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2JUC . "Urn1 Ff Domain Yeast" . . . . . 100.00 59 100.00 100.00 8.72e-33 . . . . 15439 1 2 no DBJ GAA27107 . "K7_Urn1p [Saccharomyces cerevisiae Kyokai no. 7]" . . . . . 94.83 461 98.18 100.00 4.38e-28 . . . . 15439 1 3 no EMBL CAY87107 . "EC1118_1P2_4885p [Saccharomyces cerevisiae EC1118]" . . . . . 94.83 461 100.00 100.00 1.62e-28 . . . . 15439 1 4 no GB AAB68289 . "Ypr152cp [Saccharomyces cerevisiae]" . . . . . 94.83 465 100.00 100.00 1.59e-28 . . . . 15439 1 5 no GB AAT92759 . "YPR152C [Saccharomyces cerevisiae]" . . . . . 94.83 465 100.00 100.00 1.59e-28 . . . . 15439 1 6 no GB AFO64407 . "URN1 [Saccharomyces cerevisiae]" . . . . . 94.83 461 100.00 100.00 1.73e-28 . . . . 15439 1 7 no GB AFO64408 . "URN1 [Saccharomyces cerevisiae]" . . . . . 94.83 461 100.00 100.00 1.63e-28 . . . . 15439 1 8 no GB AFO64409 . "URN1 [Saccharomyces cerevisiae]" . . . . . 94.83 461 100.00 100.00 1.80e-28 . . . . 15439 1 9 no REF NP_015478 . "Urn1p [Saccharomyces cerevisiae S288c]" . . . . . 94.83 465 100.00 100.00 1.59e-28 . . . . 15439 1 10 no SP Q06525 . "RecName: Full=Pre-mRNA-splicing factor URN1; AltName: Full=U2-U5-U6 snRNP, RES complex and NTC-interacting pre-mRNA-splicing fa" . . . . . 94.83 465 100.00 100.00 1.59e-28 . . . . 15439 1 11 no TPG DAA11564 . "TPA: Urn1p [Saccharomyces cerevisiae S288c]" . . . . . 94.83 465 100.00 100.00 1.59e-28 . . . . 15439 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 2 ALA . 15439 1 2 3 MET . 15439 1 3 4 GLY . 15439 1 4 5 ASP . 15439 1 5 6 ILE . 15439 1 6 7 ASP . 15439 1 7 8 GLU . 15439 1 8 9 ARG . 15439 1 9 10 ASN . 15439 1 10 11 ILE . 15439 1 11 12 PHE . 15439 1 12 13 PHE . 15439 1 13 14 GLU . 15439 1 14 15 LEU . 15439 1 15 16 PHE . 15439 1 16 17 ASP . 15439 1 17 18 ARG . 15439 1 18 19 TYR . 15439 1 19 20 LYS . 15439 1 20 21 LEU . 15439 1 21 22 ASP . 15439 1 22 23 LYS . 15439 1 23 24 PHE . 15439 1 24 25 SER . 15439 1 25 26 THR . 15439 1 26 27 TRP . 15439 1 27 28 SER . 15439 1 28 29 LEU . 15439 1 29 30 GLN . 15439 1 30 31 SER . 15439 1 31 32 LYS . 15439 1 32 33 LYS . 15439 1 33 34 ILE . 15439 1 34 35 GLU . 15439 1 35 36 ASN . 15439 1 36 37 ASP . 15439 1 37 38 PRO . 15439 1 38 39 ASP . 15439 1 39 40 PHE . 15439 1 40 41 TYR . 15439 1 41 42 LYS . 15439 1 42 43 ILE . 15439 1 43 44 ARG . 15439 1 44 45 ASP . 15439 1 45 46 ASP . 15439 1 46 47 THR . 15439 1 47 48 VAL . 15439 1 48 49 ARG . 15439 1 49 50 GLU . 15439 1 50 51 SER . 15439 1 51 52 LEU . 15439 1 52 53 PHE . 15439 1 53 54 GLU . 15439 1 54 55 GLU . 15439 1 55 56 TRP . 15439 1 56 57 CYS . 15439 1 57 58 GLY . 15439 1 58 59 GLU . 15439 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 . ALA 1 1 15439 1 . MET 2 2 15439 1 . GLY 3 3 15439 1 . ASP 4 4 15439 1 . ILE 5 5 15439 1 . ASP 6 6 15439 1 . GLU 7 7 15439 1 . ARG 8 8 15439 1 . ASN 9 9 15439 1 . ILE 10 10 15439 1 . PHE 11 11 15439 1 . PHE 12 12 15439 1 . GLU 13 13 15439 1 . LEU 14 14 15439 1 . PHE 15 15 15439 1 . ASP 16 16 15439 1 . ARG 17 17 15439 1 . TYR 18 18 15439 1 . LYS 19 19 15439 1 . LEU 20 20 15439 1 . ASP 21 21 15439 1 . LYS 22 22 15439 1 . PHE 23 23 15439 1 . SER 24 24 15439 1 . THR 25 25 15439 1 . TRP 26 26 15439 1 . SER 27 27 15439 1 . LEU 28 28 15439 1 . GLN 29 29 15439 1 . SER 30 30 15439 1 . LYS 31 31 15439 1 . LYS 32 32 15439 1 . ILE 33 33 15439 1 . GLU 34 34 15439 1 . ASN 35 35 15439 1 . ASP 36 36 15439 1 . PRO 37 37 15439 1 . ASP 38 38 15439 1 . PHE 39 39 15439 1 . TYR 40 40 15439 1 . LYS 41 41 15439 1 . ILE 42 42 15439 1 . ARG 43 43 15439 1 . ASP 44 44 15439 1 . ASP 45 45 15439 1 . THR 46 46 15439 1 . VAL 47 47 15439 1 . ARG 48 48 15439 1 . GLU 49 49 15439 1 . SER 50 50 15439 1 . LEU 51 51 15439 1 . PHE 52 52 15439 1 . GLU 53 53 15439 1 . GLU 54 54 15439 1 . TRP 55 55 15439 1 . CYS 56 56 15439 1 . GLY 57 57 15439 1 . GLU 58 58 15439 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 15439 _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 $FF . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . . . . 15439 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 15439 _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 $FF . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . petm30 . . . . . . 15439 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15439 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details unlabeled _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 FF 'natural abundance' . . 1 $FF . . 0.5 . . mM . . . . 15439 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15439 1 3 'sodium chloride' 'natural abundance' . . . . . . 130 . . mM . . . . 15439 1 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 15439 1 5 D2O . . . . . . . 10 . . % . . . . 15439 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15439 1 stop_ save_ save_sample2 _Sample.Sf_category sample _Sample.Sf_framecode sample2 _Sample.Entry_ID 15439 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details Nlabeled _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 FF '[U-100% 15N]' . . 1 $FF . . 0.5 . . mM . . . . 15439 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15439 2 3 'sodium chloride' 'natural abundance' . . . . . . 130 . . mM . . . . 15439 2 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 15439 2 5 D2O . . . . . . . 10 . . % . . . . 15439 2 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15439 2 stop_ save_ save_sample3 _Sample.Sf_category sample _Sample.Sf_framecode sample3 _Sample.Entry_ID 15439 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details Clabeled _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 FF '[U-100% 13C; U-100% 15N]' . . 1 $FF . . 0.5 . . mM . . . . 15439 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15439 3 3 'sodium chloride' 'natural abundance' . . . . . . 130 . . mM . . . . 15439 3 4 'sodium azide' 'natural abundance' . . . . . . 0.03 . . % . . . . 15439 3 5 D2O . . . . . . . 10 . . % . . . . 15439 3 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 15439 3 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 15439 _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 5.8 0.2 pH 15439 1 pressure 1 . atm 15439 1 temperature 285 1 K 15439 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15439 _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' . . 15439 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15439 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15439 _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' . . 15439 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15439 2 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15439 _Software.ID 3 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 15439 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15439 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 15439 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 15439 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15439 _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 DRX . 600 . . . 15439 1 2 spectrometer_2 Bruker DRX . 800 . . . 15439 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 15439 _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 . . . . . . . . . . 2 $sample2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15439 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15439 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15439 1 4 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $sample3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15439 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 15439 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . 1 $BMC . . 1 $BMC 15439 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $BMC . . 1 $BMC 15439 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 1 $BMC . . 1 $BMC 15439 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 15439 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 2 '2D 1H-1H NOESY' . . . 15439 1 3 '3D 1H-15N NOESY' . . . 15439 1 4 '3D 1H-13C NOESY' . . . 15439 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CARA . . 15439 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 ALA H H 1 8.595 0.02 . . . . . . 2 ALA HN . 15439 1 2 . 1 1 1 1 ALA HA H 1 4.115 0.02 . . . . . . 2 ALA HA . 15439 1 3 . 1 1 1 1 ALA HB1 H 1 1.242 0.005 . . . . . . 2 ALA QB . 15439 1 4 . 1 1 1 1 ALA HB2 H 1 1.242 0.005 . . . . . . 2 ALA QB . 15439 1 5 . 1 1 1 1 ALA HB3 H 1 1.242 0.005 . . . . . . 2 ALA QB . 15439 1 6 . 1 1 2 2 MET H H 1 8.439 0.009 . . . . . . 3 MET HN . 15439 1 7 . 1 1 2 2 MET HA H 1 4.325 0.02 . . . . . . 3 MET HA . 15439 1 8 . 1 1 2 2 MET HB2 H 1 1.932 0.003 . . . . . . 3 MET HB2 . 15439 1 9 . 1 1 2 2 MET HB3 H 1 1.858 0.005 . . . . . . 3 MET HB3 . 15439 1 10 . 1 1 2 2 MET HG2 H 1 2.431 0.001 . . . . . . 3 MET HG2 . 15439 1 11 . 1 1 2 2 MET HG3 H 1 2.359 0.002 . . . . . . 3 MET HG3 . 15439 1 12 . 1 1 3 3 GLY H H 1 8.086 0.016 . . . . . . 4 GLY HN . 15439 1 13 . 1 1 4 4 ASP H H 1 8.069 0.001 . . . . . . 5 ASP HN . 15439 1 14 . 1 1 4 4 ASP HA H 1 4.428 0.02 . . . . . . 5 ASP HA . 15439 1 15 . 1 1 4 4 ASP HB2 H 1 2.544 0.002 . . . . . . 5 ASP HB2 . 15439 1 16 . 1 1 4 4 ASP HB3 H 1 2.495 0.002 . . . . . . 5 ASP HB3 . 15439 1 17 . 1 1 5 5 ILE H H 1 7.884 0.02 . . . . . . 6 ILE HN . 15439 1 18 . 1 1 5 5 ILE HA H 1 3.906 0.02 . . . . . . 6 ILE HA . 15439 1 19 . 1 1 5 5 ILE HB H 1 1.726 0.02 . . . . . . 6 ILE HB . 15439 1 20 . 1 1 5 5 ILE HD11 H 1 0.677 0.004 . . . . . . 6 ILE QD1 . 15439 1 21 . 1 1 5 5 ILE HD12 H 1 0.677 0.004 . . . . . . 6 ILE QD1 . 15439 1 22 . 1 1 5 5 ILE HD13 H 1 0.677 0.004 . . . . . . 6 ILE QD1 . 15439 1 23 . 1 1 5 5 ILE HG12 H 1 1.286 0.003 . . . . . . 6 ILE HG12 . 15439 1 24 . 1 1 5 5 ILE HG13 H 1 1.098 0.102 . . . . . . 6 ILE HG13 . 15439 1 25 . 1 1 5 5 ILE HG21 H 1 0.732 0.001 . . . . . . 6 ILE QG2 . 15439 1 26 . 1 1 5 5 ILE HG22 H 1 0.732 0.001 . . . . . . 6 ILE QG2 . 15439 1 27 . 1 1 5 5 ILE HG23 H 1 0.732 0.001 . . . . . . 6 ILE QG2 . 15439 1 28 . 1 1 6 6 ASP H H 1 8.259 0.001 . . . . . . 7 ASP HN . 15439 1 29 . 1 1 6 6 ASP HA H 1 4.350 0.003 . . . . . . 7 ASP HA . 15439 1 30 . 1 1 6 6 ASP HB2 H 1 2.588 0.002 . . . . . . 7 ASP HB2 . 15439 1 31 . 1 1 6 6 ASP HB3 H 1 2.486 0.004 . . . . . . 7 ASP HB3 . 15439 1 32 . 1 1 7 7 GLU H H 1 8.434 0.002 . . . . . . 8 GLU HN . 15439 1 33 . 1 1 7 7 GLU HA H 1 3.782 0.02 . . . . . . 8 GLU HA . 15439 1 34 . 1 1 7 7 GLU HB2 H 1 1.775 0.001 . . . . . . 8 GLU HB2 . 15439 1 35 . 1 1 7 7 GLU HG2 H 1 2.099 0.02 . . . . . . 8 GLU HG2 . 15439 1 36 . 1 1 8 8 ARG H H 1 7.674 0.02 . . . . . . 9 ARG HN . 15439 1 37 . 1 1 8 8 ARG HA H 1 3.482 0.02 . . . . . . 9 ARG HA . 15439 1 38 . 1 1 8 8 ARG HB2 H 1 1.470 0.002 . . . . . . 9 ARG HB2 . 15439 1 39 . 1 1 8 8 ARG HB3 H 1 1.442 0.005 . . . . . . 9 ARG HB3 . 15439 1 40 . 1 1 8 8 ARG HD2 H 1 2.868 0.006 . . . . . . 9 ARG HD2 . 15439 1 41 . 1 1 8 8 ARG HD3 H 1 2.772 0.003 . . . . . . 9 ARG HD3 . 15439 1 42 . 1 1 8 8 ARG HE H 1 7.240 0.02 . . . . . . 9 ARG HE . 15439 1 43 . 1 1 8 8 ARG HG2 H 1 0.883 0.02 . . . . . . 9 ARG HG2 . 15439 1 44 . 1 1 8 8 ARG HG3 H 1 0.701 0.005 . . . . . . 9 ARG HG3 . 15439 1 45 . 1 1 9 9 ASN H H 1 7.776 0.001 . . . . . . 10 ASN HN . 15439 1 46 . 1 1 9 9 ASN HA H 1 4.185 0.001 . . . . . . 10 ASN HA . 15439 1 47 . 1 1 9 9 ASN HB2 H 1 2.656 0.001 . . . . . . 10 ASN HB2 . 15439 1 48 . 1 1 9 9 ASN HD21 H 1 7.721 0.001 . . . . . . 10 ASN HD21 . 15439 1 49 . 1 1 9 9 ASN HD22 H 1 6.756 0.02 . . . . . . 10 ASN HD22 . 15439 1 50 . 1 1 10 10 ILE H H 1 7.747 0.02 . . . . . . 11 ILE HN . 15439 1 51 . 1 1 10 10 ILE HA H 1 3.555 0.02 . . . . . . 11 ILE HA . 15439 1 52 . 1 1 10 10 ILE HB H 1 1.780 0.02 . . . . . . 11 ILE HB . 15439 1 53 . 1 1 10 10 ILE HD11 H 1 0.653 0.02 . . . . . . 11 ILE QD1 . 15439 1 54 . 1 1 10 10 ILE HD12 H 1 0.653 0.02 . . . . . . 11 ILE QD1 . 15439 1 55 . 1 1 10 10 ILE HD13 H 1 0.653 0.02 . . . . . . 11 ILE QD1 . 15439 1 56 . 1 1 10 10 ILE HG12 H 1 1.526 0.003 . . . . . . 11 ILE HG12 . 15439 1 57 . 1 1 10 10 ILE HG13 H 1 1.012 0.004 . . . . . . 11 ILE HG13 . 15439 1 58 . 1 1 10 10 ILE HG21 H 1 0.531 0.02 . . . . . . 11 ILE QG2 . 15439 1 59 . 1 1 10 10 ILE HG22 H 1 0.531 0.02 . . . . . . 11 ILE QG2 . 15439 1 60 . 1 1 10 10 ILE HG23 H 1 0.531 0.02 . . . . . . 11 ILE QG2 . 15439 1 61 . 1 1 11 11 PHE H H 1 7.895 0.02 . . . . . . 12 PHE HN . 15439 1 62 . 1 1 11 11 PHE HA H 1 3.356 0.02 . . . . . . 12 PHE HA . 15439 1 63 . 1 1 11 11 PHE HB2 H 1 2.795 0.004 . . . . . . 12 PHE HB2 . 15439 1 64 . 1 1 11 11 PHE HB3 H 1 2.054 0.001 . . . . . . 12 PHE HB3 . 15439 1 65 . 1 1 11 11 PHE HD1 H 1 6.995 0.02 . . . . . . 12 PHE QD . 15439 1 66 . 1 1 11 11 PHE HD2 H 1 6.995 0.02 . . . . . . 12 PHE QD . 15439 1 67 . 1 1 11 11 PHE HE1 H 1 6.899 0.02 . . . . . . 12 PHE QE . 15439 1 68 . 1 1 11 11 PHE HE2 H 1 6.899 0.02 . . . . . . 12 PHE QE . 15439 1 69 . 1 1 11 11 PHE HZ H 1 7.171 0.002 . . . . . . 12 PHE HZ . 15439 1 70 . 1 1 12 12 PHE H H 1 8.563 0.003 . . . . . . 13 PHE HN . 15439 1 71 . 1 1 12 12 PHE HA H 1 3.868 0.02 . . . . . . 13 PHE HA . 15439 1 72 . 1 1 12 12 PHE HB2 H 1 3.354 0.001 . . . . . . 13 PHE HB2 . 15439 1 73 . 1 1 12 12 PHE HB3 H 1 3.260 0.005 . . . . . . 13 PHE HB3 . 15439 1 74 . 1 1 12 12 PHE HD1 H 1 7.210 0.02 . . . . . . 13 PHE QD . 15439 1 75 . 1 1 12 12 PHE HD2 H 1 7.210 0.02 . . . . . . 13 PHE QD . 15439 1 76 . 1 1 12 12 PHE HE1 H 1 7.464 0.02 . . . . . . 13 PHE QE . 15439 1 77 . 1 1 12 12 PHE HE2 H 1 7.464 0.02 . . . . . . 13 PHE QE . 15439 1 78 . 1 1 12 12 PHE HZ H 1 7.037 0.02 . . . . . . 13 PHE HZ . 15439 1 79 . 1 1 13 13 GLU H H 1 7.665 0.02 . . . . . . 14 GLU HN . 15439 1 80 . 1 1 13 13 GLU HA H 1 4.014 0.001 . . . . . . 14 GLU HA . 15439 1 81 . 1 1 13 13 GLU HB2 H 1 1.898 0.001 . . . . . . 14 GLU HB2 . 15439 1 82 . 1 1 13 13 GLU HG2 H 1 2.405 0.001 . . . . . . 14 GLU HG2 . 15439 1 83 . 1 1 13 13 GLU HG3 H 1 2.211 0.006 . . . . . . 14 GLU HG3 . 15439 1 84 . 1 1 14 14 LEU H H 1 7.348 0.02 . . . . . . 15 LEU HN . 15439 1 85 . 1 1 14 14 LEU HA H 1 3.876 0.001 . . . . . . 15 LEU HA . 15439 1 86 . 1 1 14 14 LEU HB2 H 1 1.626 0.001 . . . . . . 15 LEU HB2 . 15439 1 87 . 1 1 14 14 LEU HB3 H 1 1.160 0.02 . . . . . . 15 LEU HB3 . 15439 1 88 . 1 1 14 14 LEU HD11 H 1 0.669 0.02 . . . . . . 15 LEU QD1 . 15439 1 89 . 1 1 14 14 LEU HD12 H 1 0.669 0.02 . . . . . . 15 LEU QD1 . 15439 1 90 . 1 1 14 14 LEU HD13 H 1 0.669 0.02 . . . . . . 15 LEU QD1 . 15439 1 91 . 1 1 14 14 LEU HD21 H 1 0.288 0.02 . . . . . . 15 LEU QD2 . 15439 1 92 . 1 1 14 14 LEU HD22 H 1 0.288 0.02 . . . . . . 15 LEU QD2 . 15439 1 93 . 1 1 14 14 LEU HD23 H 1 0.288 0.02 . . . . . . 15 LEU QD2 . 15439 1 94 . 1 1 14 14 LEU HG H 1 1.256 0.02 . . . . . . 15 LEU HG . 15439 1 95 . 1 1 15 15 PHE H H 1 7.938 0.02 . . . . . . 16 PHE HN . 15439 1 96 . 1 1 15 15 PHE HA H 1 3.969 0.001 . . . . . . 16 PHE HA . 15439 1 97 . 1 1 15 15 PHE HB2 H 1 1.516 0.02 . . . . . . 16 PHE HB2 . 15439 1 98 . 1 1 15 15 PHE HB3 H 1 0.823 0.004 . . . . . . 16 PHE HB3 . 15439 1 99 . 1 1 15 15 PHE HD1 H 1 6.358 0.02 . . . . . . 16 PHE QD . 15439 1 100 . 1 1 15 15 PHE HD2 H 1 6.358 0.02 . . . . . . 16 PHE QD . 15439 1 101 . 1 1 15 15 PHE HE1 H 1 7.018 0.002 . . . . . . 16 PHE QE . 15439 1 102 . 1 1 15 15 PHE HE2 H 1 7.018 0.002 . . . . . . 16 PHE QE . 15439 1 103 . 1 1 15 15 PHE HZ H 1 7.142 0.002 . . . . . . 16 PHE HZ . 15439 1 104 . 1 1 16 16 ASP H H 1 7.865 0.02 . . . . . . 17 ASP HN . 15439 1 105 . 1 1 16 16 ASP HA H 1 4.679 0.004 . . . . . . 17 ASP HA . 15439 1 106 . 1 1 16 16 ASP HB2 H 1 2.892 0.002 . . . . . . 17 ASP HB2 . 15439 1 107 . 1 1 16 16 ASP HB3 H 1 2.673 0.02 . . . . . . 17 ASP HB3 . 15439 1 108 . 1 1 17 17 ARG H H 1 8.784 0.02 . . . . . . 18 ARG HN . 15439 1 109 . 1 1 17 17 ARG HA H 1 3.953 0.02 . . . . . . 18 ARG HA . 15439 1 110 . 1 1 17 17 ARG HB2 H 1 1.919 0.002 . . . . . . 18 ARG HB2 . 15439 1 111 . 1 1 17 17 ARG HB3 H 1 1.818 0.001 . . . . . . 18 ARG HB3 . 15439 1 112 . 1 1 17 17 ARG HD2 H 1 3.077 0.004 . . . . . . 18 ARG HD2 . 15439 1 113 . 1 1 17 17 ARG HD3 H 1 2.972 0.006 . . . . . . 18 ARG HD3 . 15439 1 114 . 1 1 17 17 ARG HE H 1 7.284 0.002 . . . . . . 18 ARG HE . 15439 1 115 . 1 1 17 17 ARG HG2 H 1 1.389 0.02 . . . . . . 18 ARG HG2 . 15439 1 116 . 1 1 17 17 ARG HG3 H 1 1.265 0.005 . . . . . . 18 ARG HG3 . 15439 1 117 . 1 1 17 17 ARG HH21 H 1 6.789 0.001 . . . . . . 18 ARG HH21 . 15439 1 118 . 1 1 18 18 TYR H H 1 7.408 0.035 . . . . . . 19 TYR HN . 15439 1 119 . 1 1 18 18 TYR HA H 1 4.190 0.02 . . . . . . 19 TYR HA . 15439 1 120 . 1 1 18 18 TYR HB2 H 1 2.935 0.001 . . . . . . 19 TYR HB2 . 15439 1 121 . 1 1 18 18 TYR HB3 H 1 2.326 0.02 . . . . . . 19 TYR HB3 . 15439 1 122 . 1 1 18 18 TYR HD1 H 1 7.264 0.02 . . . . . . 19 TYR QD . 15439 1 123 . 1 1 18 18 TYR HD2 H 1 7.264 0.02 . . . . . . 19 TYR QD . 15439 1 124 . 1 1 18 18 TYR HE1 H 1 6.700 0.02 . . . . . . 19 TYR QE . 15439 1 125 . 1 1 18 18 TYR HE2 H 1 6.700 0.02 . . . . . . 19 TYR QE . 15439 1 126 . 1 1 19 19 LYS H H 1 7.959 0.001 . . . . . . 20 LYS HN . 15439 1 127 . 1 1 19 19 LYS HA H 1 4.069 0.001 . . . . . . 20 LYS HA . 15439 1 128 . 1 1 19 19 LYS HB2 H 1 1.880 0.02 . . . . . . 20 LYS HB2 . 15439 1 129 . 1 1 19 19 LYS HB3 H 1 1.781 0.003 . . . . . . 20 LYS HB3 . 15439 1 130 . 1 1 19 19 LYS HD2 H 1 1.583 0.002 . . . . . . 20 LYS HD2 . 15439 1 131 . 1 1 19 19 LYS HE2 H 1 2.882 0.02 . . . . . . 20 LYS HE2 . 15439 1 132 . 1 1 19 19 LYS HG2 H 1 1.318 0.02 . . . . . . 20 LYS HG2 . 15439 1 133 . 1 1 20 20 LEU H H 1 7.477 0.02 . . . . . . 21 LEU HN . 15439 1 134 . 1 1 20 20 LEU HA H 1 4.023 0.001 . . . . . . 21 LEU HA . 15439 1 135 . 1 1 20 20 LEU HB2 H 1 1.863 0.02 . . . . . . 21 LEU HB2 . 15439 1 136 . 1 1 20 20 LEU HB3 H 1 1.446 0.02 . . . . . . 21 LEU HB3 . 15439 1 137 . 1 1 20 20 LEU HD11 H 1 0.725 0.001 . . . . . . 21 LEU QD1 . 15439 1 138 . 1 1 20 20 LEU HD12 H 1 0.725 0.001 . . . . . . 21 LEU QD1 . 15439 1 139 . 1 1 20 20 LEU HD13 H 1 0.725 0.001 . . . . . . 21 LEU QD1 . 15439 1 140 . 1 1 20 20 LEU HD21 H 1 0.627 0.001 . . . . . . 21 LEU QD2 . 15439 1 141 . 1 1 20 20 LEU HD22 H 1 0.627 0.001 . . . . . . 21 LEU QD2 . 15439 1 142 . 1 1 20 20 LEU HD23 H 1 0.627 0.001 . . . . . . 21 LEU QD2 . 15439 1 143 . 1 1 20 20 LEU HG H 1 1.977 0.003 . . . . . . 21 LEU HG . 15439 1 144 . 1 1 21 21 ASP H H 1 7.408 0.02 . . . . . . 22 ASP HN . 15439 1 145 . 1 1 21 21 ASP HA H 1 4.496 0.02 . . . . . . 22 ASP HA . 15439 1 146 . 1 1 21 21 ASP HB2 H 1 2.555 0.001 . . . . . . 22 ASP HB2 . 15439 1 147 . 1 1 22 22 LYS H H 1 8.279 0.002 . . . . . . 23 LYS HN . 15439 1 148 . 1 1 22 22 LYS HA H 1 4.205 0.004 . . . . . . 23 LYS HA . 15439 1 149 . 1 1 22 22 LYS HB2 H 1 1.201 0.010 . . . . . . 23 LYS HB2 . 15439 1 150 . 1 1 22 22 LYS HB3 H 1 0.947 0.02 . . . . . . 23 LYS HB3 . 15439 1 151 . 1 1 22 22 LYS HD2 H 1 0.934 0.02 . . . . . . 23 LYS HD2 . 15439 1 152 . 1 1 22 22 LYS HD3 H 1 0.862 0.007 . . . . . . 23 LYS HD3 . 15439 1 153 . 1 1 22 22 LYS HE2 H 1 1.729 0.002 . . . . . . 23 LYS HE2 . 15439 1 154 . 1 1 22 22 LYS HE3 H 1 1.239 0.02 . . . . . . 23 LYS HE3 . 15439 1 155 . 1 1 22 22 LYS HG2 H 1 0.731 0.003 . . . . . . 23 LYS HG2 . 15439 1 156 . 1 1 22 22 LYS HG3 H 1 0.479 0.003 . . . . . . 23 LYS HG3 . 15439 1 157 . 1 1 22 22 LYS HZ1 H 1 6.961 0.001 . . . . . . 23 LYS HZ1 . 15439 1 158 . 1 1 22 22 LYS HZ2 H 1 6.961 0.001 . . . . . . 23 LYS HZ1 . 15439 1 159 . 1 1 22 22 LYS HZ3 H 1 6.961 0.001 . . . . . . 23 LYS HZ1 . 15439 1 160 . 1 1 23 23 PHE H H 1 8.420 0.02 . . . . . . 24 PHE HN . 15439 1 161 . 1 1 23 23 PHE HA H 1 4.595 0.005 . . . . . . 24 PHE HA . 15439 1 162 . 1 1 23 23 PHE HB2 H 1 3.263 0.002 . . . . . . 24 PHE HB2 . 15439 1 163 . 1 1 23 23 PHE HB3 H 1 2.854 0.02 . . . . . . 24 PHE HB3 . 15439 1 164 . 1 1 23 23 PHE HD1 H 1 7.165 0.02 . . . . . . 24 PHE QD . 15439 1 165 . 1 1 23 23 PHE HD2 H 1 7.165 0.02 . . . . . . 24 PHE QD . 15439 1 166 . 1 1 24 24 SER H H 1 7.309 0.002 . . . . . . 25 SER HN . 15439 1 167 . 1 1 24 24 SER HA H 1 4.714 0.001 . . . . . . 25 SER HA . 15439 1 168 . 1 1 24 24 SER HB2 H 1 3.740 0.001 . . . . . . 25 SER HB2 . 15439 1 169 . 1 1 24 24 SER HB3 H 1 3.712 0.003 . . . . . . 25 SER HB3 . 15439 1 170 . 1 1 25 25 THR H H 1 8.644 0.02 . . . . . . 26 THR HN . 15439 1 171 . 1 1 25 25 THR HA H 1 4.886 0.001 . . . . . . 26 THR HA . 15439 1 172 . 1 1 25 25 THR HB H 1 4.501 0.003 . . . . . . 26 THR HB . 15439 1 173 . 1 1 25 25 THR HG21 H 1 1.194 0.02 . . . . . . 26 THR QG2 . 15439 1 174 . 1 1 25 25 THR HG22 H 1 1.194 0.02 . . . . . . 26 THR QG2 . 15439 1 175 . 1 1 25 25 THR HG23 H 1 1.194 0.02 . . . . . . 26 THR QG2 . 15439 1 176 . 1 1 26 26 TRP H H 1 9.578 0.02 . . . . . . 27 TRP HN . 15439 1 177 . 1 1 26 26 TRP HA H 1 3.704 0.001 . . . . . . 27 TRP HA . 15439 1 178 . 1 1 26 26 TRP HB2 H 1 3.314 0.02 . . . . . . 27 TRP HB2 . 15439 1 179 . 1 1 26 26 TRP HB3 H 1 3.054 0.002 . . . . . . 27 TRP HB3 . 15439 1 180 . 1 1 26 26 TRP HD1 H 1 6.914 0.02 . . . . . . 27 TRP HD1 . 15439 1 181 . 1 1 26 26 TRP HE1 H 1 10.970 0.002 . . . . . . 27 TRP HE1 . 15439 1 182 . 1 1 26 26 TRP HE3 H 1 6.200 0.02 . . . . . . 27 TRP HE3 . 15439 1 183 . 1 1 26 26 TRP HH2 H 1 6.923 0.02 . . . . . . 27 TRP HH2 . 15439 1 184 . 1 1 26 26 TRP HZ2 H 1 7.574 0.002 . . . . . . 27 TRP HZ2 . 15439 1 185 . 1 1 26 26 TRP HZ3 H 1 6.338 0.02 . . . . . . 27 TRP HZ3 . 15439 1 186 . 1 1 27 27 SER H H 1 8.693 0.02 . . . . . . 28 SER HN . 15439 1 187 . 1 1 27 27 SER HA H 1 3.684 0.002 . . . . . . 28 SER HA . 15439 1 188 . 1 1 27 27 SER HB2 H 1 3.654 0.002 . . . . . . 28 SER HB2 . 15439 1 189 . 1 1 27 27 SER HB3 H 1 3.527 0.002 . . . . . . 28 SER HB3 . 15439 1 190 . 1 1 28 28 LEU H H 1 6.969 0.001 . . . . . . 29 LEU HN . 15439 1 191 . 1 1 28 28 LEU HA H 1 4.057 0.02 . . . . . . 29 LEU HA . 15439 1 192 . 1 1 28 28 LEU HB2 H 1 1.705 0.02 . . . . . . 29 LEU HB2 . 15439 1 193 . 1 1 28 28 LEU HB3 H 1 1.238 0.02 . . . . . . 29 LEU HB3 . 15439 1 194 . 1 1 28 28 LEU HD11 H 1 0.780 0.001 . . . . . . 29 LEU QD1 . 15439 1 195 . 1 1 28 28 LEU HD12 H 1 0.780 0.001 . . . . . . 29 LEU QD1 . 15439 1 196 . 1 1 28 28 LEU HD13 H 1 0.780 0.001 . . . . . . 29 LEU QD1 . 15439 1 197 . 1 1 28 28 LEU HD21 H 1 0.676 0.02 . . . . . . 29 LEU QD2 . 15439 1 198 . 1 1 28 28 LEU HD22 H 1 0.676 0.02 . . . . . . 29 LEU QD2 . 15439 1 199 . 1 1 28 28 LEU HD23 H 1 0.676 0.02 . . . . . . 29 LEU QD2 . 15439 1 200 . 1 1 28 28 LEU HG H 1 1.342 0.02 . . . . . . 29 LEU HG . 15439 1 201 . 1 1 29 29 GLN H H 1 8.368 0.02 . . . . . . 30 GLN HN . 15439 1 202 . 1 1 29 29 GLN HA H 1 3.657 0.001 . . . . . . 30 GLN HA . 15439 1 203 . 1 1 29 29 GLN HB2 H 1 1.993 0.001 . . . . . . 30 GLN HB2 . 15439 1 204 . 1 1 29 29 GLN HB3 H 1 1.102 0.003 . . . . . . 30 GLN HB3 . 15439 1 205 . 1 1 29 29 GLN HE21 H 1 7.612 0.02 . . . . . . 30 GLN HE21 . 15439 1 206 . 1 1 29 29 GLN HE22 H 1 7.235 0.02 . . . . . . 30 GLN HE22 . 15439 1 207 . 1 1 29 29 GLN HG2 H 1 2.607 0.02 . . . . . . 30 GLN HG2 . 15439 1 208 . 1 1 29 29 GLN HG3 H 1 2.556 0.004 . . . . . . 30 GLN HG3 . 15439 1 209 . 1 1 30 30 SER H H 1 8.140 0.02 . . . . . . 31 SER HN . 15439 1 210 . 1 1 30 30 SER HA H 1 2.749 0.02 . . . . . . 31 SER HA . 15439 1 211 . 1 1 30 30 SER HB2 H 1 2.384 0.02 . . . . . . 31 SER HB2 . 15439 1 212 . 1 1 30 30 SER HB3 H 1 1.190 0.02 . . . . . . 31 SER HB3 . 15439 1 213 . 1 1 31 31 LYS H H 1 6.297 0.001 . . . . . . 32 LYS HN . 15439 1 214 . 1 1 31 31 LYS HA H 1 3.516 0.02 . . . . . . 32 LYS HA . 15439 1 215 . 1 1 31 31 LYS HB2 H 1 1.574 0.02 . . . . . . 32 LYS HB2 . 15439 1 216 . 1 1 31 31 LYS HB3 H 1 1.469 0.02 . . . . . . 32 LYS HB3 . 15439 1 217 . 1 1 31 31 LYS HD2 H 1 1.389 0.005 . . . . . . 32 LYS HD2 . 15439 1 218 . 1 1 31 31 LYS HG2 H 1 1.290 0.008 . . . . . . 32 LYS HG2 . 15439 1 219 . 1 1 31 31 LYS HG3 H 1 1.238 0.02 . . . . . . 32 LYS HG3 . 15439 1 220 . 1 1 32 32 LYS H H 1 7.150 0.02 . . . . . . 33 LYS HN . 15439 1 221 . 1 1 32 32 LYS HA H 1 3.823 0.001 . . . . . . 33 LYS HA . 15439 1 222 . 1 1 32 32 LYS HB2 H 1 1.705 0.002 . . . . . . 33 LYS HB2 . 15439 1 223 . 1 1 32 32 LYS HB3 H 1 1.641 0.033 . . . . . . 33 LYS HB3 . 15439 1 224 . 1 1 32 32 LYS HD2 H 1 1.574 0.02 . . . . . . 33 LYS HD2 . 15439 1 225 . 1 1 32 32 LYS HE2 H 1 2.903 0.004 . . . . . . 33 LYS HE2 . 15439 1 226 . 1 1 32 32 LYS HG2 H 1 1.322 0.001 . . . . . . 33 LYS HG2 . 15439 1 227 . 1 1 33 33 ILE H H 1 6.526 0.02 . . . . . . 34 ILE HN . 15439 1 228 . 1 1 33 33 ILE HA H 1 3.555 0.02 . . . . . . 34 ILE HA . 15439 1 229 . 1 1 33 33 ILE HB H 1 1.664 0.002 . . . . . . 34 ILE HB . 15439 1 230 . 1 1 33 33 ILE HD11 H 1 1.090 0.001 . . . . . . 34 ILE QD1 . 15439 1 231 . 1 1 33 33 ILE HD12 H 1 1.090 0.001 . . . . . . 34 ILE QD1 . 15439 1 232 . 1 1 33 33 ILE HD13 H 1 1.090 0.001 . . . . . . 34 ILE QD1 . 15439 1 233 . 1 1 33 33 ILE HG12 H 1 1.195 0.02 . . . . . . 34 ILE HG12 . 15439 1 234 . 1 1 33 33 ILE HG13 H 1 0.712 0.002 . . . . . . 34 ILE HG13 . 15439 1 235 . 1 1 33 33 ILE HG21 H 1 0.128 0.02 . . . . . . 34 ILE QG2 . 15439 1 236 . 1 1 33 33 ILE HG22 H 1 0.128 0.02 . . . . . . 34 ILE QG2 . 15439 1 237 . 1 1 33 33 ILE HG23 H 1 0.128 0.02 . . . . . . 34 ILE QG2 . 15439 1 238 . 1 1 34 34 GLU H H 1 6.325 0.002 . . . . . . 35 GLU HN . 15439 1 239 . 1 1 34 34 GLU HB2 H 1 1.495 0.02 . . . . . . 35 GLU HB2 . 15439 1 240 . 1 1 34 34 GLU HB3 H 1 1.236 0.001 . . . . . . 35 GLU HB3 . 15439 1 241 . 1 1 34 34 GLU HG2 H 1 1.945 0.02 . . . . . . 35 GLU HG2 . 15439 1 242 . 1 1 34 34 GLU HG3 H 1 1.780 0.003 . . . . . . 35 GLU HG3 . 15439 1 243 . 1 1 35 35 ASN H H 1 7.661 0.002 . . . . . . 36 ASN HN . 15439 1 244 . 1 1 35 35 ASN HA H 1 4.839 0.001 . . . . . . 36 ASN HA . 15439 1 245 . 1 1 35 35 ASN HB2 H 1 2.727 0.02 . . . . . . 36 ASN HB2 . 15439 1 246 . 1 1 35 35 ASN HB3 H 1 2.304 0.02 . . . . . . 36 ASN HB3 . 15439 1 247 . 1 1 35 35 ASN HD21 H 1 7.446 0.001 . . . . . . 36 ASN HD21 . 15439 1 248 . 1 1 35 35 ASN HD22 H 1 6.892 0.02 . . . . . . 36 ASN HD22 . 15439 1 249 . 1 1 36 36 ASP H H 1 7.678 0.003 . . . . . . 37 ASP HN . 15439 1 250 . 1 1 36 36 ASP HA H 1 4.711 0.003 . . . . . . 37 ASP HA . 15439 1 251 . 1 1 36 36 ASP HB2 H 1 2.649 0.02 . . . . . . 37 ASP HB2 . 15439 1 252 . 1 1 36 36 ASP HB3 H 1 2.205 0.02 . . . . . . 37 ASP HB3 . 15439 1 253 . 1 1 37 37 PRO HA H 1 4.302 0.002 . . . . . . 38 PRO HA . 15439 1 254 . 1 1 37 37 PRO HB2 H 1 2.284 0.003 . . . . . . 38 PRO HB2 . 15439 1 255 . 1 1 37 37 PRO HB3 H 1 1.861 0.001 . . . . . . 38 PRO HB3 . 15439 1 256 . 1 1 37 37 PRO HD2 H 1 3.820 0.002 . . . . . . 38 PRO HD2 . 15439 1 257 . 1 1 37 37 PRO HD3 H 1 3.523 0.02 . . . . . . 38 PRO HD3 . 15439 1 258 . 1 1 37 37 PRO HG2 H 1 1.977 0.003 . . . . . . 38 PRO HG2 . 15439 1 259 . 1 1 37 37 PRO HG3 H 1 1.919 0.004 . . . . . . 38 PRO HG3 . 15439 1 260 . 1 1 38 38 ASP H H 1 9.282 0.02 . . . . . . 39 ASP HN . 15439 1 261 . 1 1 38 38 ASP HA H 1 4.237 0.02 . . . . . . 39 ASP HA . 15439 1 262 . 1 1 38 38 ASP HB2 H 1 2.367 0.002 . . . . . . 39 ASP HB2 . 15439 1 263 . 1 1 38 38 ASP HB3 H 1 2.054 0.002 . . . . . . 39 ASP HB3 . 15439 1 264 . 1 1 39 39 PHE H H 1 8.113 0.02 . . . . . . 40 PHE HN . 15439 1 265 . 1 1 39 39 PHE HA H 1 3.731 0.02 . . . . . . 40 PHE HA . 15439 1 266 . 1 1 39 39 PHE HB2 H 1 2.985 0.001 . . . . . . 40 PHE HB2 . 15439 1 267 . 1 1 39 39 PHE HB3 H 1 2.660 0.001 . . . . . . 40 PHE HB3 . 15439 1 268 . 1 1 39 39 PHE HD1 H 1 6.211 0.001 . . . . . . 40 PHE QD . 15439 1 269 . 1 1 39 39 PHE HD2 H 1 6.211 0.001 . . . . . . 40 PHE QD . 15439 1 270 . 1 1 39 39 PHE HE1 H 1 7.072 0.02 . . . . . . 40 PHE QE . 15439 1 271 . 1 1 39 39 PHE HE2 H 1 7.072 0.02 . . . . . . 40 PHE QE . 15439 1 272 . 1 1 39 39 PHE HZ H 1 7.218 0.02 . . . . . . 40 PHE HZ . 15439 1 273 . 1 1 40 40 TYR H H 1 6.892 0.02 . . . . . . 41 TYR HN . 15439 1 274 . 1 1 40 40 TYR HA H 1 4.157 0.003 . . . . . . 41 TYR HA . 15439 1 275 . 1 1 40 40 TYR HB2 H 1 3.309 0.006 . . . . . . 41 TYR HB2 . 15439 1 276 . 1 1 40 40 TYR HB3 H 1 2.642 0.001 . . . . . . 41 TYR HB3 . 15439 1 277 . 1 1 40 40 TYR HD1 H 1 7.120 0.001 . . . . . . 41 TYR QD . 15439 1 278 . 1 1 40 40 TYR HD2 H 1 7.120 0.001 . . . . . . 41 TYR QD . 15439 1 279 . 1 1 40 40 TYR HE1 H 1 6.839 0.002 . . . . . . 41 TYR QE . 15439 1 280 . 1 1 40 40 TYR HE2 H 1 6.839 0.002 . . . . . . 41 TYR QE . 15439 1 281 . 1 1 41 41 LYS H H 1 7.741 0.02 . . . . . . 42 LYS HN . 15439 1 282 . 1 1 41 41 LYS HA H 1 3.957 0.02 . . . . . . 42 LYS HA . 15439 1 283 . 1 1 41 41 LYS HB2 H 1 1.934 0.02 . . . . . . 42 LYS HB2 . 15439 1 284 . 1 1 41 41 LYS HB3 H 1 1.786 0.002 . . . . . . 42 LYS HB3 . 15439 1 285 . 1 1 41 41 LYS HD2 H 1 1.413 0.02 . . . . . . 42 LYS HD2 . 15439 1 286 . 1 1 41 41 LYS HE2 H 1 2.846 0.003 . . . . . . 42 LYS HE2 . 15439 1 287 . 1 1 41 41 LYS HG2 H 1 1.534 0.02 . . . . . . 42 LYS HG2 . 15439 1 288 . 1 1 41 41 LYS HG3 H 1 1.382 0.001 . . . . . . 42 LYS HG3 . 15439 1 289 . 1 1 42 42 ILE H H 1 6.697 0.02 . . . . . . 43 ILE HN . 15439 1 290 . 1 1 42 42 ILE HA H 1 3.906 0.02 . . . . . . 43 ILE HA . 15439 1 291 . 1 1 42 42 ILE HB H 1 0.913 0.02 . . . . . . 43 ILE HB . 15439 1 292 . 1 1 42 42 ILE HD11 H 1 -0.174 0.02 . . . . . . 43 ILE QD1 . 15439 1 293 . 1 1 42 42 ILE HD12 H 1 -0.174 0.02 . . . . . . 43 ILE QD1 . 15439 1 294 . 1 1 42 42 ILE HD13 H 1 -0.174 0.02 . . . . . . 43 ILE QD1 . 15439 1 295 . 1 1 42 42 ILE HG12 H 1 0.853 0.02 . . . . . . 43 ILE HG12 . 15439 1 296 . 1 1 42 42 ILE HG13 H 1 0.619 0.02 . . . . . . 43 ILE HG13 . 15439 1 297 . 1 1 42 42 ILE HG21 H 1 0.459 0.02 . . . . . . 43 ILE QG2 . 15439 1 298 . 1 1 42 42 ILE HG22 H 1 0.459 0.02 . . . . . . 43 ILE QG2 . 15439 1 299 . 1 1 42 42 ILE HG23 H 1 0.459 0.02 . . . . . . 43 ILE QG2 . 15439 1 300 . 1 1 43 43 ARG H H 1 8.301 0.02 . . . . . . 44 ARG HN . 15439 1 301 . 1 1 43 43 ARG HA H 1 4.112 0.02 . . . . . . 44 ARG HA . 15439 1 302 . 1 1 43 43 ARG HB2 H 1 1.801 0.02 . . . . . . 44 ARG HB2 . 15439 1 303 . 1 1 43 43 ARG HD2 H 1 3.096 0.005 . . . . . . 44 ARG HD2 . 15439 1 304 . 1 1 43 43 ARG HE H 1 7.183 0.02 . . . . . . 44 ARG HE . 15439 1 305 . 1 1 43 43 ARG HG2 H 1 1.554 0.002 . . . . . . 44 ARG HG2 . 15439 1 306 . 1 1 43 43 ARG HG3 H 1 1.497 0.003 . . . . . . 44 ARG HG3 . 15439 1 307 . 1 1 44 44 ASP H H 1 7.018 0.02 . . . . . . 45 ASP HN . 15439 1 308 . 1 1 44 44 ASP HA H 1 4.568 0.02 . . . . . . 45 ASP HA . 15439 1 309 . 1 1 44 44 ASP HB2 H 1 2.597 0.02 . . . . . . 45 ASP HB2 . 15439 1 310 . 1 1 44 44 ASP HB3 H 1 2.356 0.02 . . . . . . 45 ASP HB3 . 15439 1 311 . 1 1 45 45 ASP H H 1 9.217 0.001 . . . . . . 46 ASP HN . 15439 1 312 . 1 1 45 45 ASP HA H 1 4.074 0.02 . . . . . . 46 ASP HA . 15439 1 313 . 1 1 45 45 ASP HB2 H 1 2.665 0.02 . . . . . . 46 ASP HB2 . 15439 1 314 . 1 1 45 45 ASP HB3 H 1 2.475 0.001 . . . . . . 46 ASP HB3 . 15439 1 315 . 1 1 46 46 THR H H 1 8.342 0.02 . . . . . . 47 THR HN . 15439 1 316 . 1 1 46 46 THR HA H 1 4.026 0.02 . . . . . . 47 THR HA . 15439 1 317 . 1 1 46 46 THR HB H 1 3.970 0.02 . . . . . . 47 THR HB . 15439 1 318 . 1 1 46 46 THR HG21 H 1 1.154 0.001 . . . . . . 47 THR QG2 . 15439 1 319 . 1 1 46 46 THR HG22 H 1 1.154 0.001 . . . . . . 47 THR QG2 . 15439 1 320 . 1 1 46 46 THR HG23 H 1 1.154 0.001 . . . . . . 47 THR QG2 . 15439 1 321 . 1 1 47 47 VAL H H 1 6.921 0.02 . . . . . . 48 VAL HN . 15439 1 322 . 1 1 47 47 VAL HA H 1 3.468 0.002 . . . . . . 48 VAL HA . 15439 1 323 . 1 1 47 47 VAL HB H 1 1.831 0.001 . . . . . . 48 VAL HB . 15439 1 324 . 1 1 47 47 VAL HG11 H 1 0.728 0.02 . . . . . . 48 VAL QG1 . 15439 1 325 . 1 1 47 47 VAL HG12 H 1 0.728 0.02 . . . . . . 48 VAL QG1 . 15439 1 326 . 1 1 47 47 VAL HG13 H 1 0.728 0.02 . . . . . . 48 VAL QG1 . 15439 1 327 . 1 1 47 47 VAL HG21 H 1 0.600 0.001 . . . . . . 48 VAL QG2 . 15439 1 328 . 1 1 47 47 VAL HG22 H 1 0.600 0.001 . . . . . . 48 VAL QG2 . 15439 1 329 . 1 1 47 47 VAL HG23 H 1 0.600 0.001 . . . . . . 48 VAL QG2 . 15439 1 330 . 1 1 48 48 ARG H H 1 6.878 0.02 . . . . . . 49 ARG HN . 15439 1 331 . 1 1 48 48 ARG HA H 1 2.975 0.005 . . . . . . 49 ARG HA . 15439 1 332 . 1 1 48 48 ARG HB2 H 1 1.741 0.02 . . . . . . 49 ARG HB2 . 15439 1 333 . 1 1 48 48 ARG HB3 H 1 1.346 0.004 . . . . . . 49 ARG HB3 . 15439 1 334 . 1 1 48 48 ARG HD2 H 1 2.790 0.02 . . . . . . 49 ARG HD2 . 15439 1 335 . 1 1 48 48 ARG HD3 H 1 2.597 0.02 . . . . . . 49 ARG HD3 . 15439 1 336 . 1 1 48 48 ARG HE H 1 6.226 0.001 . . . . . . 49 ARG HE . 15439 1 337 . 1 1 48 48 ARG HG2 H 1 1.168 0.002 . . . . . . 49 ARG HG2 . 15439 1 338 . 1 1 48 48 ARG HG3 H 1 0.607 0.02 . . . . . . 49 ARG HG3 . 15439 1 339 . 1 1 49 49 GLU H H 1 7.701 0.02 . . . . . . 50 GLU HN . 15439 1 340 . 1 1 49 49 GLU HA H 1 3.971 0.02 . . . . . . 50 GLU HA . 15439 1 341 . 1 1 49 49 GLU HB2 H 1 1.530 0.02 . . . . . . 50 GLU HB2 . 15439 1 342 . 1 1 49 49 GLU HB3 H 1 0.983 0.001 . . . . . . 50 GLU HB3 . 15439 1 343 . 1 1 49 49 GLU HG2 H 1 2.094 0.02 . . . . . . 50 GLU HG2 . 15439 1 344 . 1 1 49 49 GLU HG3 H 1 1.780 0.02 . . . . . . 50 GLU HG3 . 15439 1 345 . 1 1 50 50 SER H H 1 7.394 0.02 . . . . . . 51 SER HN . 15439 1 346 . 1 1 50 50 SER HA H 1 4.057 0.02 . . . . . . 51 SER HA . 15439 1 347 . 1 1 50 50 SER HB2 H 1 3.807 0.02 . . . . . . 51 SER HB2 . 15439 1 348 . 1 1 51 51 LEU H H 1 7.920 0.02 . . . . . . 52 LEU HN . 15439 1 349 . 1 1 51 51 LEU HA H 1 4.237 0.002 . . . . . . 52 LEU HA . 15439 1 350 . 1 1 51 51 LEU HB2 H 1 2.080 0.005 . . . . . . 52 LEU HB2 . 15439 1 351 . 1 1 51 51 LEU HB3 H 1 1.313 0.02 . . . . . . 52 LEU HB3 . 15439 1 352 . 1 1 51 51 LEU HD11 H 1 0.706 0.02 . . . . . . 52 LEU QD1 . 15439 1 353 . 1 1 51 51 LEU HD12 H 1 0.706 0.02 . . . . . . 52 LEU QD1 . 15439 1 354 . 1 1 51 51 LEU HD13 H 1 0.706 0.02 . . . . . . 52 LEU QD1 . 15439 1 355 . 1 1 51 51 LEU HD21 H 1 0.269 0.02 . . . . . . 52 LEU QD2 . 15439 1 356 . 1 1 51 51 LEU HD22 H 1 0.269 0.02 . . . . . . 52 LEU QD2 . 15439 1 357 . 1 1 51 51 LEU HD23 H 1 0.269 0.02 . . . . . . 52 LEU QD2 . 15439 1 358 . 1 1 51 51 LEU HG H 1 1.591 0.02 . . . . . . 52 LEU HG . 15439 1 359 . 1 1 52 52 PHE H H 1 8.079 0.02 . . . . . . 53 PHE HN . 15439 1 360 . 1 1 52 52 PHE HA H 1 3.897 0.02 . . . . . . 53 PHE HA . 15439 1 361 . 1 1 52 52 PHE HB2 H 1 2.772 0.02 . . . . . . 53 PHE HB2 . 15439 1 362 . 1 1 52 52 PHE HB3 H 1 2.539 0.02 . . . . . . 53 PHE HB3 . 15439 1 363 . 1 1 52 52 PHE HD1 H 1 7.016 0.02 . . . . . . 53 PHE QD . 15439 1 364 . 1 1 52 52 PHE HD2 H 1 7.016 0.02 . . . . . . 53 PHE QD . 15439 1 365 . 1 1 53 53 GLU H H 1 8.466 0.02 . . . . . . 54 GLU HN . 15439 1 366 . 1 1 53 53 GLU HA H 1 3.695 0.02 . . . . . . 54 GLU HA . 15439 1 367 . 1 1 53 53 GLU HB2 H 1 2.243 0.002 . . . . . . 54 GLU HB2 . 15439 1 368 . 1 1 53 53 GLU HB3 H 1 1.940 0.02 . . . . . . 54 GLU HB3 . 15439 1 369 . 1 1 53 53 GLU HG2 H 1 2.500 0.001 . . . . . . 54 GLU HG2 . 15439 1 370 . 1 1 53 53 GLU HG3 H 1 2.097 0.001 . . . . . . 54 GLU HG3 . 15439 1 371 . 1 1 54 54 GLU H H 1 7.923 0.02 . . . . . . 55 GLU HN . 15439 1 372 . 1 1 54 54 GLU HA H 1 3.882 0.02 . . . . . . 55 GLU HA . 15439 1 373 . 1 1 54 54 GLU HB2 H 1 2.292 0.003 . . . . . . 55 GLU HB2 . 15439 1 374 . 1 1 54 54 GLU HG2 H 1 2.460 0.001 . . . . . . 55 GLU HG2 . 15439 1 375 . 1 1 54 54 GLU HG3 H 1 2.167 0.005 . . . . . . 55 GLU HG3 . 15439 1 376 . 1 1 55 55 TRP H H 1 8.690 0.02 . . . . . . 56 TRP HN . 15439 1 377 . 1 1 55 55 TRP HA H 1 3.422 0.02 . . . . . . 56 TRP HA . 15439 1 378 . 1 1 55 55 TRP HB2 H 1 3.198 0.02 . . . . . . 56 TRP HB2 . 15439 1 379 . 1 1 55 55 TRP HB3 H 1 2.728 0.001 . . . . . . 56 TRP HB3 . 15439 1 380 . 1 1 55 55 TRP HD1 H 1 6.311 0.02 . . . . . . 56 TRP HD1 . 15439 1 381 . 1 1 55 55 TRP HE1 H 1 10.041 0.02 . . . . . . 56 TRP HE1 . 15439 1 382 . 1 1 55 55 TRP HE3 H 1 6.856 0.02 . . . . . . 56 TRP HE3 . 15439 1 383 . 1 1 55 55 TRP HH2 H 1 7.098 0.003 . . . . . . 56 TRP HH2 . 15439 1 384 . 1 1 55 55 TRP HZ2 H 1 7.413 0.02 . . . . . . 56 TRP HZ2 . 15439 1 385 . 1 1 55 55 TRP HZ3 H 1 6.360 0.002 . . . . . . 56 TRP HZ3 . 15439 1 386 . 1 1 56 56 CYS H H 1 7.992 0.02 . . . . . . 57 CYS HN . 15439 1 387 . 1 1 56 56 CYS HA H 1 3.128 0.001 . . . . . . 57 CYS HA . 15439 1 388 . 1 1 56 56 CYS HB2 H 1 2.655 0.001 . . . . . . 57 CYS HB2 . 15439 1 389 . 1 1 56 56 CYS HB3 H 1 2.362 0.004 . . . . . . 57 CYS HB3 . 15439 1 390 . 1 1 57 57 GLY H H 1 7.189 0.02 . . . . . . 58 GLY HN . 15439 1 391 . 1 1 57 57 GLY HA2 H 1 3.851 0.02 . . . . . . 58 GLY HA1 . 15439 1 392 . 1 1 57 57 GLY HA3 H 1 3.540 0.02 . . . . . . 58 GLY HA2 . 15439 1 393 . 1 1 58 58 GLU H H 1 7.127 0.02 . . . . . . 59 GLU HN . 15439 1 394 . 1 1 58 58 GLU HA H 1 3.909 0.02 . . . . . . 59 GLU HA . 15439 1 395 . 1 1 58 58 GLU HB2 H 1 1.818 0.004 . . . . . . 59 GLU HB2 . 15439 1 396 . 1 1 58 58 GLU HB3 H 1 1.622 0.02 . . . . . . 59 GLU HB3 . 15439 1 397 . 1 1 58 58 GLU HG2 H 1 2.077 0.02 . . . . . . 59 GLU HG2 . 15439 1 stop_ save_