data_15728 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15728 _Entry.Title ; NMR structures of dimeric transmembrane domain of the receptor tyrosine kinase EphA1 in lipid bicelles at pH 4.3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-04-15 _Entry.Accession_date 2008-04-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maxim Mayzel . L. . 15728 2 Eduard Bocharov . V. . 15728 3 Alexander Arseniev . S. . 15728 4 Marina Goncharuk . V. . 15728 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 . 'not applicable' 'not applicable' . 15728 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'dimeric transmembrane domen' . 15728 EphA1 . 15728 'receptor tyrosine kinase' . 15728 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15728 coupling_constants 2 15728 heteronucl_NOEs 1 15728 heteronucl_T1_relaxation 1 15728 heteronucl_T2_relaxation 1 15728 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 152 15728 '15N chemical shifts' 35 15728 '1H chemical shifts' 276 15728 'coupling constants' 56 15728 'heteronuclear NOE values' 30 15728 'T1 relaxation values' 35 15728 'T2 relaxation values' 34 15728 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2008-12-16 2008-04-15 update BMRB 'complete entry citation' 15728 1 . . 2008-09-02 2008-04-15 original author 'original release' 15728 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K1K 'BMRB Entry Tracking System' 15728 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15728 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18728013 _Citation.Full_citation . _Citation.Title 'Spatial structure and pH-dependent conformational diversity of dimeric transmembrane domain of the receptor tyrosine kinase EphA1' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 43 _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 29385 _Citation.Page_last 29395 _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 Eduard Bocharov . V. . 15728 1 2 Maxim Mayzel . L. . 15728 1 3 Pavel Volynsky . E. . 15728 1 4 Marina Goncharuk . V. . 15728 1 5 Yaroslav Ermolyuk . S. . 15728 1 6 Alexey Schulga . A. . 15728 1 7 Elena Artemenko . O. . 15728 1 8 Roman Efremov . G. . 15728 1 9 Alexander Arseniev . S. . 15728 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15728 _Assembly.ID 1 _Assembly.Name 'EphA1 TM dimer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 3890.7 _Assembly.Enzyme_commission_number . _Assembly.Details 'Dimer of EphA1 TM segments incorporated into lipid bicelles.' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'protein-protein complex' 15728 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 'EphA1 TM chain A' 1 $EphA1_TM A . yes native no no . . . 15728 1 2 'EphA1 TM chain B' 1 $EphA1_TM A . yes native no no . . . 15728 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EphA1_TM _Entity.Sf_category entity _Entity.Sf_framecode EphA1_TM _Entity.Entry_ID 15728 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name EphA1_TM _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SPPVSRGLTGGEIVAVIFGL LLGAALLLGILVFRSRRA ; _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3890.7 _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 2K1K . "Nmr Structures Of Dimeric Transmembrane Domain Of The Receptor Tyrosine Kinase Epha1 In Lipid Bicelles At Ph 4.3" . . . . . 100.00 38 100.00 100.00 3.85e-14 . . . . 15728 1 2 no PDB 2K1L . "Nmr Structures Of Dimeric Transmembrane Domain Of The Receptor Tyrosine Kinase Epha1 In Lipid Bicelles At Ph 6.3" . . . . . 100.00 38 100.00 100.00 3.85e-14 . . . . 15728 1 3 no DBJ BAF83040 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 976 100.00 100.00 3.90e-14 . . . . 15728 1 4 no EMBL CAA81796 . "receptor tyrosine kinase eph [Homo sapiens]" . . . . . 100.00 691 100.00 100.00 1.77e-14 . . . . 15728 1 5 no GB AAA36747 . "tyrosine kinase receptor precursor (put.); putative [Homo sapiens]" . . . . . 100.00 984 100.00 100.00 4.15e-14 . . . . 15728 1 6 no GB AAD43440 . "receptor tyrosine kinase [Homo sapiens]" . . . . . 100.00 976 100.00 100.00 3.75e-14 . . . . 15728 1 7 no GB AAI30292 . "EPH receptor A1 [Homo sapiens]" . . . . . 100.00 976 100.00 100.00 3.97e-14 . . . . 15728 1 8 no GB AAS07458 . "unknown [Homo sapiens]" . . . . . 100.00 976 100.00 100.00 3.90e-14 . . . . 15728 1 9 no GB AIC54347 . "EPHA1, partial [synthetic construct]" . . . . . 100.00 976 100.00 100.00 3.97e-14 . . . . 15728 1 10 no REF NP_005223 . "ephrin type-A receptor 1 precursor [Homo sapiens]" . . . . . 100.00 976 100.00 100.00 3.90e-14 . . . . 15728 1 11 no REF XP_002751927 . "PREDICTED: ephrin type-A receptor 1 [Callithrix jacchus]" . . . . . 100.00 976 97.37 100.00 2.89e-14 . . . . 15728 1 12 no REF XP_003270912 . "PREDICTED: LOW QUALITY PROTEIN: ephrin type-A receptor 1 [Nomascus leucogenys]" . . . . . 100.00 976 97.37 100.00 4.38e-14 . . . . 15728 1 13 no REF XP_003791590 . "PREDICTED: ephrin type-A receptor 1 [Otolemur garnettii]" . . . . . 100.00 974 97.37 100.00 5.96e-14 . . . . 15728 1 14 no REF XP_003820582 . "PREDICTED: ephrin type-A receptor 1 isoform X1 [Pan paniscus]" . . . . . 100.00 946 100.00 100.00 2.21e-14 . . . . 15728 1 15 no SP P21709 . "RecName: Full=Ephrin type-A receptor 1; Short=hEpha1; AltName: Full=EPH tyrosine kinase; AltName: Full=EPH tyrosine kinase 1; A" . . . . . 100.00 976 100.00 100.00 3.90e-14 . . . . 15728 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 1 536 SER . 15728 1 2 537 PRO . 15728 1 3 538 PRO . 15728 1 4 539 VAL . 15728 1 5 540 SER . 15728 1 6 541 ARG . 15728 1 7 542 GLY . 15728 1 8 543 LEU . 15728 1 9 544 THR . 15728 1 10 545 GLY . 15728 1 11 546 GLY . 15728 1 12 547 GLU . 15728 1 13 548 ILE . 15728 1 14 549 VAL . 15728 1 15 550 ALA . 15728 1 16 551 VAL . 15728 1 17 552 ILE . 15728 1 18 553 PHE . 15728 1 19 554 GLY . 15728 1 20 555 LEU . 15728 1 21 556 LEU . 15728 1 22 557 LEU . 15728 1 23 558 GLY . 15728 1 24 559 ALA . 15728 1 25 560 ALA . 15728 1 26 561 LEU . 15728 1 27 562 LEU . 15728 1 28 563 LEU . 15728 1 29 564 GLY . 15728 1 30 565 ILE . 15728 1 31 566 LEU . 15728 1 32 567 VAL . 15728 1 33 568 PHE . 15728 1 34 569 ARG . 15728 1 35 570 SER . 15728 1 36 571 ARG . 15728 1 37 572 ARG . 15728 1 38 573 ALA . 15728 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 . SER 1 1 15728 1 . PRO 2 2 15728 1 . PRO 3 3 15728 1 . VAL 4 4 15728 1 . SER 5 5 15728 1 . ARG 6 6 15728 1 . GLY 7 7 15728 1 . LEU 8 8 15728 1 . THR 9 9 15728 1 . GLY 10 10 15728 1 . GLY 11 11 15728 1 . GLU 12 12 15728 1 . ILE 13 13 15728 1 . VAL 14 14 15728 1 . ALA 15 15 15728 1 . VAL 16 16 15728 1 . ILE 17 17 15728 1 . PHE 18 18 15728 1 . GLY 19 19 15728 1 . LEU 20 20 15728 1 . LEU 21 21 15728 1 . LEU 22 22 15728 1 . GLY 23 23 15728 1 . ALA 24 24 15728 1 . ALA 25 25 15728 1 . LEU 26 26 15728 1 . LEU 27 27 15728 1 . LEU 28 28 15728 1 . GLY 29 29 15728 1 . ILE 30 30 15728 1 . LEU 31 31 15728 1 . VAL 32 32 15728 1 . PHE 33 33 15728 1 . ARG 34 34 15728 1 . SER 35 35 15728 1 . ARG 36 36 15728 1 . ARG 37 37 15728 1 . ALA 38 38 15728 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 15728 _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 $EphA1_TM . 9606 organism no 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 15728 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 15728 _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 $EphA1_TM . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . PGEMEX1 . . . . . . 15728 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_EphA1_TM_15N_13C_homodimer _Sample.Sf_category sample _Sample.Sf_framecode EphA1_TM_15N_13C_homodimer _Sample.Entry_ID 15728 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'peptide in DHPC/DMPC bicelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'EphA1_TM 15N,13C' '[U-15N; U-13C]' . . 1 $EphA1_TM . protein 3 . . mM . . . . 15728 1 2 DHPC 2H . . . . . lipid 96 . . mM . . . . 15728 1 3 DMPC 2H . . . . . lipid 24 . . mM . . . . 15728 1 4 NaN3 'natural abundance' . . . . . . 1.5 . . mkM . . . . 15728 1 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 15728 1 6 'phosphate buffer' 'natural abundance' . . . . . buffer 10 . . mM . . . . 15728 1 7 D2O . . . . . . . 100 . . % . . . . 15728 1 stop_ save_ save_EphA1_TM_15N_homodimer _Sample.Sf_category sample _Sample.Sf_framecode EphA1_TM_15N_homodimer _Sample.Entry_ID 15728 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'peptide in DHPC/DMPC bicelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'EphA1_TM 15N' '[U-15N; U-13C]' . . 1 $EphA1_TM . protein 3 . . mM . . . . 15728 2 2 DHPC 2H . . . . . lipid 96 . . mM . . . . 15728 2 3 DMPC 2H . . . . . lipid 24 . . mM . . . . 15728 2 4 NaN3 'natural abundance' . . . . . . 1.5 . . mkM . . . . 15728 2 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 15728 2 6 'phosphate buffer' 'natural abundance' . . . . . buffer 10 . . mM . . . . 15728 2 7 D2O . . . . . . . 5 . . % . . . . 15728 2 8 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15728 2 stop_ save_ save_EphA1_TM_15N_13C_heterodimer _Sample.Sf_category sample _Sample.Sf_framecode EphA1_TM_15N_13C_heterodimer _Sample.Entry_ID 15728 _Sample.ID 3 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details 'peptide in DHPC/DMPC bicelles' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'EphA1_TM 15N,13C' '[U-15N; U-13C]' . . 1 $EphA1_TM . protein 1.5 . . mM . . . . 15728 3 2 DHPC 2H . . . . . lipid 96 . . mM . . . . 15728 3 3 DMPC 2H . . . . . lipid 24 . . mM . . . . 15728 3 4 NaN3 'natural abundance' . . . . . . 1.5 . . mkM . . . . 15728 3 5 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 15728 3 6 'phosphate buffer' 'natural abundance' . . . . . buffer 10 . . mM . . . . 15728 3 7 EphA1_TM 'natural abundance' . . 1 $EphA1_TM . protein 1.5 . . mM . . . . 15728 3 8 D2O . . . . . . . 100 . . % . . . . 15728 3 stop_ save_ ####################### # Sample conditions # ####################### save_pH_4.3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_4.3 _Sample_condition_list.Entry_ID 15728 _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 4.3 0.1 pH 15728 1 temperature 313 0.1 K 15728 1 stop_ save_ save_pH_6.3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_6.3 _Sample_condition_list.Entry_ID 15728 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.3 0.1 pH 15728 2 temperature 313 0.1 K 15728 2 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15728 _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' . . 15728 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15728 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 15728 _Software.ID 2 _Software.Name CARA _Software.Version '1.5.5, 1.8' _Software.Details 'downloaded for free from www.nmr.ch' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 15728 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15728 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15728 _Software.ID 3 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15728 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15728 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Unity_600_Varian _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Unity_600_Varian _NMR_spectrometer.Entry_ID 15728 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity 600' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600 MHz' 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 15728 _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 Unity_600_Varian Varian Unity . 600 . . . 15728 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 15728 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 2 '2D 1H-13C HSQC' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 1 $EphA1_TM_15N_13C_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 3 '3D HNCO' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 1 $EphA1_TM_15N_13C_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 4 '3D HNCA' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 1 $EphA1_TM_15N_13C_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 5 '3D HN(CO)CA' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 1 $EphA1_TM_15N_13C_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 6 '3D HCCH-TOCSY' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 1 $EphA1_TM_15N_13C_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 7 '3D HNHA' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 8 '3D HNHB' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 9 '3D 1H-15N NOESY' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 10 '3D 1H-15N TOCSY' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 11 '3D 1H-13C NOESY' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 1 $EphA1_TM_15N_13C_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 12 '13C F1-filtered/F3-edited-NOESY' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 3 $EphA1_TM_15N_13C_heterodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 13 15N-T1 no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 14 15N-T2 no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 15 15N-NOE no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 1 $pH_4.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 16 '2D 1H-15N HSQC' no 1 $13C_F1-filtered_F3-edited-NOESY . . . . . . . . 2 $EphA1_TM_15N_homodimer isotropic . . 2 $pH_6.3 . . . 1 $Unity_600_Varian . . . . . . . . . . . . . . . . 15728 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 15728 _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 na indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 15728 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 15728 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 15728 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_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 15728 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_4.3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err 0.05 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 15728 1 2 '2D 1H-13C HSQC' . . . 15728 1 3 '3D HNCO' . . . 15728 1 4 '3D HNCA' . . . 15728 1 6 '3D HCCH-TOCSY' . . . 15728 1 7 '3D HNHA' . . . 15728 1 10 '3D 1H-15N TOCSY' . . . 15728 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 2 $CARA . . 15728 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 SER HA H 1 4.412 0.020 . 1 . . . . 536 SER HA . 15728 1 2 . 1 1 1 1 SER HB2 H 1 4.028 0.020 . 1 . . . . 536 SER HB2 . 15728 1 3 . 1 1 1 1 SER HB3 H 1 3.894 0.020 . 1 . . . . 536 SER HB3 . 15728 1 4 . 1 1 1 1 SER CA C 13 54.780 0.300 . 1 . . . . 536 SER CA . 15728 1 5 . 1 1 1 1 SER CB C 13 59.600 0.300 . 1 . . . . 536 SER CB . 15728 1 6 . 1 1 2 2 PRO HA H 1 4.785 0.020 . 1 . . . . 537 PRO HA . 15728 1 7 . 1 1 2 2 PRO HB2 H 1 2.396 0.020 . 2 . . . . 537 PRO HB2 . 15728 1 8 . 1 1 2 2 PRO HB3 H 1 1.879 0.020 . 2 . . . . 537 PRO HB3 . 15728 1 9 . 1 1 2 2 PRO HD2 H 1 3.620 0.020 . 2 . . . . 537 PRO HD2 . 15728 1 10 . 1 1 2 2 PRO HD3 H 1 3.766 0.020 . 2 . . . . 537 PRO HD3 . 15728 1 11 . 1 1 2 2 PRO HG2 H 1 2.036 0.020 . 2 . . . . 537 PRO HG2 . 15728 1 12 . 1 1 2 2 PRO HG3 H 1 2.036 0.020 . 2 . . . . 537 PRO HG3 . 15728 1 13 . 1 1 2 2 PRO CA C 13 59.931 0.300 . 1 . . . . 537 PRO CA . 15728 1 14 . 1 1 2 2 PRO CB C 13 28.816 0.300 . 1 . . . . 537 PRO CB . 15728 1 15 . 1 1 2 2 PRO CD C 13 48.730 0.300 . 1 . . . . 537 PRO CD . 15728 1 16 . 1 1 2 2 PRO CG C 13 25.333 0.300 . 1 . . . . 537 PRO CG . 15728 1 17 . 1 1 3 3 PRO HA H 1 4.468 0.020 . 1 . . . . 538 PRO HA . 15728 1 18 . 1 1 3 3 PRO HB2 H 1 2.277 0.020 . 2 . . . . 538 PRO HB2 . 15728 1 19 . 1 1 3 3 PRO HB3 H 1 1.906 0.020 . 2 . . . . 538 PRO HB3 . 15728 1 20 . 1 1 3 3 PRO HD2 H 1 3.804 0.020 . 2 . . . . 538 PRO HD2 . 15728 1 21 . 1 1 3 3 PRO HD3 H 1 3.642 0.020 . 2 . . . . 538 PRO HD3 . 15728 1 22 . 1 1 3 3 PRO HG2 H 1 2.024 0.020 . 2 . . . . 538 PRO HG2 . 15728 1 23 . 1 1 3 3 PRO HG3 H 1 2.024 0.020 . 2 . . . . 538 PRO HG3 . 15728 1 24 . 1 1 3 3 PRO C C 13 176.680 0.300 . 1 . . . . 538 PRO C . 15728 1 25 . 1 1 3 3 PRO CA C 13 61.060 0.300 . 1 . . . . 538 PRO CA . 15728 1 26 . 1 1 3 3 PRO CB C 13 29.941 0.300 . 1 . . . . 538 PRO CB . 15728 1 27 . 1 1 3 3 PRO CD C 13 48.515 0.300 . 1 . . . . 538 PRO CD . 15728 1 28 . 1 1 3 3 PRO CG C 13 25.314 0.300 . 1 . . . . 538 PRO CG . 15728 1 29 . 1 1 4 4 VAL H H 1 8.109 0.020 . 1 . . . . 539 VAL H . 15728 1 30 . 1 1 4 4 VAL HA H 1 4.109 0.020 . 1 . . . . 539 VAL HA . 15728 1 31 . 1 1 4 4 VAL HB H 1 2.055 0.020 . 1 . . . . 539 VAL HB . 15728 1 32 . 1 1 4 4 VAL HG11 H 1 0.924 0.020 . 2 . . . . 539 VAL HG1 . 15728 1 33 . 1 1 4 4 VAL HG12 H 1 0.924 0.020 . 2 . . . . 539 VAL HG1 . 15728 1 34 . 1 1 4 4 VAL HG13 H 1 0.924 0.020 . 2 . . . . 539 VAL HG1 . 15728 1 35 . 1 1 4 4 VAL HG21 H 1 0.925 0.020 . 2 . . . . 539 VAL HG2 . 15728 1 36 . 1 1 4 4 VAL HG22 H 1 0.925 0.020 . 2 . . . . 539 VAL HG2 . 15728 1 37 . 1 1 4 4 VAL HG23 H 1 0.925 0.020 . 2 . . . . 539 VAL HG2 . 15728 1 38 . 1 1 4 4 VAL C C 13 175.981 0.300 . 1 . . . . 539 VAL C . 15728 1 39 . 1 1 4 4 VAL CA C 13 60.125 0.300 . 1 . . . . 539 VAL CA . 15728 1 40 . 1 1 4 4 VAL CB C 13 30.990 0.300 . 1 . . . . 539 VAL CB . 15728 1 41 . 1 1 4 4 VAL CG1 C 13 18.619 0.300 . 1 . . . . 539 VAL CG1 . 15728 1 42 . 1 1 4 4 VAL CG2 C 13 19.313 0.300 . 1 . . . . 539 VAL CG2 . 15728 1 43 . 1 1 4 4 VAL N N 15 119.196 0.300 . 1 . . . . 539 VAL N . 15728 1 44 . 1 1 5 5 SER H H 1 8.248 0.020 . 1 . . . . 540 SER H . 15728 1 45 . 1 1 5 5 SER HA H 1 4.445 0.020 . 1 . . . . 540 SER HA . 15728 1 46 . 1 1 5 5 SER HB2 H 1 3.831 0.020 . 2 . . . . 540 SER HB2 . 15728 1 47 . 1 1 5 5 SER HB3 H 1 3.800 0.020 . 2 . . . . 540 SER HB3 . 15728 1 48 . 1 1 5 5 SER C C 13 174.163 0.300 . 1 . . . . 540 SER C . 15728 1 49 . 1 1 5 5 SER CA C 13 56.131 0.300 . 1 . . . . 540 SER CA . 15728 1 50 . 1 1 5 5 SER CB C 13 61.943 0.300 . 1 . . . . 540 SER CB . 15728 1 51 . 1 1 5 5 SER N N 15 118.519 0.300 . 1 . . . . 540 SER N . 15728 1 52 . 1 1 6 6 ARG H H 1 8.285 0.020 . 1 . . . . 541 ARG H . 15728 1 53 . 1 1 6 6 ARG HA H 1 4.377 0.020 . 1 . . . . 541 ARG HA . 15728 1 54 . 1 1 6 6 ARG HB2 H 1 1.901 0.020 . 1 . . . . 541 ARG HB2 . 15728 1 55 . 1 1 6 6 ARG HB3 H 1 1.770 0.020 . 1 . . . . 541 ARG HB3 . 15728 1 56 . 1 1 6 6 ARG HD2 H 1 3.141 0.040 . 5 . . . . 541 ARG HD2 . 15728 1 57 . 1 1 6 6 ARG HD3 H 1 3.141 0.040 . 2 . . . . 541 ARG HD3 . 15728 1 58 . 1 1 6 6 ARG HG2 H 1 1.619 0.040 . 5 . . . . 541 ARG HG2 . 15728 1 59 . 1 1 6 6 ARG HG3 H 1 1.619 0.040 . 5 . . . . 541 ARG HG3 . 15728 1 60 . 1 1 6 6 ARG C C 13 175.911 0.300 . 1 . . . . 541 ARG C . 15728 1 61 . 1 1 6 6 ARG CA C 13 54.036 0.300 . 1 . . . . 541 ARG CA . 15728 1 62 . 1 1 6 6 ARG CB C 13 28.889 0.300 . 1 . . . . 541 ARG CB . 15728 1 63 . 1 1 6 6 ARG CD C 13 41.322 0.600 . 5 . . . . 541 ARG CD . 15728 1 64 . 1 1 6 6 ARG CG C 13 25.006 0.600 . 5 . . . . 541 ARG CG . 15728 1 65 . 1 1 6 6 ARG N N 15 122.258 0.300 . 1 . . . . 541 ARG N . 15728 1 66 . 1 1 7 7 GLY H H 1 8.224 0.020 . 1 . . . . 542 GLY H . 15728 1 67 . 1 1 7 7 GLY HA2 H 1 4.014 0.020 . 1 . . . . 542 GLY HA2 . 15728 1 68 . 1 1 7 7 GLY HA3 H 1 3.918 0.020 . 1 . . . . 542 GLY HA3 . 15728 1 69 . 1 1 7 7 GLY C C 13 173.444 0.300 . 1 . . . . 542 GLY C . 15728 1 70 . 1 1 7 7 GLY CA C 13 42.782 0.300 . 1 . . . . 542 GLY CA . 15728 1 71 . 1 1 7 7 GLY N N 15 107.819 0.300 . 1 . . . . 542 GLY N . 15728 1 72 . 1 1 8 8 LEU H H 1 8.062 0.020 . 1 . . . . 543 LEU H . 15728 1 73 . 1 1 8 8 LEU HA H 1 4.616 0.020 . 1 . . . . 543 LEU HA . 15728 1 74 . 1 1 8 8 LEU HB2 H 1 1.674 0.020 . 2 . . . . 543 LEU HB2 . 15728 1 75 . 1 1 8 8 LEU HB3 H 1 1.579 0.020 . 2 . . . . 543 LEU HB3 . 15728 1 76 . 1 1 8 8 LEU HD11 H 1 0.835 0.020 . 2 . . . . 543 LEU HD1 . 15728 1 77 . 1 1 8 8 LEU HD12 H 1 0.835 0.020 . 2 . . . . 543 LEU HD1 . 15728 1 78 . 1 1 8 8 LEU HD13 H 1 0.835 0.020 . 2 . . . . 543 LEU HD1 . 15728 1 79 . 1 1 8 8 LEU HD21 H 1 0.833 0.020 . 2 . . . . 543 LEU HD2 . 15728 1 80 . 1 1 8 8 LEU HD22 H 1 0.833 0.020 . 2 . . . . 543 LEU HD2 . 15728 1 81 . 1 1 8 8 LEU HD23 H 1 0.833 0.020 . 2 . . . . 543 LEU HD2 . 15728 1 82 . 1 1 8 8 LEU HG H 1 1.523 0.050 . 5 . . . . 543 LEU HG . 15728 1 83 . 1 1 8 8 LEU C C 13 177.499 0.300 . 1 . . . . 543 LEU C . 15728 1 84 . 1 1 8 8 LEU CA C 13 52.803 0.300 . 1 . . . . 543 LEU CA . 15728 1 85 . 1 1 8 8 LEU CB C 13 41.347 0.300 . 1 . . . . 543 LEU CB . 15728 1 86 . 1 1 8 8 LEU CD1 C 13 23.587 0.300 . 1 . . . . 543 LEU CD1 . 15728 1 87 . 1 1 8 8 LEU CD2 C 13 21.280 0.300 . 1 . . . . 543 LEU CD2 . 15728 1 88 . 1 1 8 8 LEU CG C 13 24.908 0.600 . 5 . . . . 543 LEU CG . 15728 1 89 . 1 1 8 8 LEU N N 15 120.635 0.300 . 1 . . . . 543 LEU N . 15728 1 90 . 1 1 9 9 THR H H 1 8.370 0.020 . 1 . . . . 544 THR H . 15728 1 91 . 1 1 9 9 THR HA H 1 4.488 0.020 . 1 . . . . 544 THR HA . 15728 1 92 . 1 1 9 9 THR HB H 1 4.616 0.020 . 1 . . . . 544 THR HB . 15728 1 93 . 1 1 9 9 THR HG21 H 1 1.244 0.020 . 1 . . . . 544 THR HG2 . 15728 1 94 . 1 1 9 9 THR HG22 H 1 1.244 0.020 . 1 . . . . 544 THR HG2 . 15728 1 95 . 1 1 9 9 THR HG23 H 1 1.244 0.020 . 1 . . . . 544 THR HG2 . 15728 1 96 . 1 1 9 9 THR C C 13 175.711 0.300 . 1 . . . . 544 THR C . 15728 1 97 . 1 1 9 9 THR CA C 13 58.430 0.300 . 1 . . . . 544 THR CA . 15728 1 98 . 1 1 9 9 THR CB C 13 68.763 0.300 . 1 . . . . 544 THR CB . 15728 1 99 . 1 1 9 9 THR CG2 C 13 19.936 0.300 . 1 . . . . 544 THR CG2 . 15728 1 100 . 1 1 9 9 THR N N 15 112.319 0.300 . 1 . . . . 544 THR N . 15728 1 101 . 1 1 10 10 GLY H H 1 9.037 0.020 . 1 . . . . 545 GLY H . 15728 1 102 . 1 1 10 10 GLY HA2 H 1 3.741 0.020 . 1 . . . . 545 GLY HA2 . 15728 1 103 . 1 1 10 10 GLY HA3 H 1 3.968 0.020 . 1 . . . . 545 GLY HA3 . 15728 1 104 . 1 1 10 10 GLY C C 13 175.911 0.300 . 1 . . . . 545 GLY C . 15728 1 105 . 1 1 10 10 GLY CA C 13 45.811 0.300 . 1 . . . . 545 GLY CA . 15728 1 106 . 1 1 10 10 GLY N N 15 108.046 0.300 . 1 . . . . 545 GLY N . 15728 1 107 . 1 1 11 11 GLY H H 1 8.631 0.020 . 1 . . . . 546 GLY H . 15728 1 108 . 1 1 11 11 GLY HA2 H 1 3.687 0.020 . 1 . . . . 546 GLY HA2 . 15728 1 109 . 1 1 11 11 GLY HA3 H 1 3.957 0.020 . 1 . . . . 546 GLY HA3 . 15728 1 110 . 1 1 11 11 GLY C C 13 175.991 0.300 . 1 . . . . 546 GLY C . 15728 1 111 . 1 1 11 11 GLY CA C 13 44.914 0.300 . 1 . . . . 546 GLY CA . 15728 1 112 . 1 1 11 11 GLY N N 15 107.437 0.300 . 1 . . . . 546 GLY N . 15728 1 113 . 1 1 12 12 GLU H H 1 7.831 0.020 . 1 . . . . 547 GLU H . 15728 1 114 . 1 1 12 12 GLU HA H 1 3.857 0.020 . 1 . . . . 547 GLU HA . 15728 1 115 . 1 1 12 12 GLU HB2 H 1 2.447 0.020 . 2 . . . . 547 GLU HB2 . 15728 1 116 . 1 1 12 12 GLU HB3 H 1 2.275 0.020 . 2 . . . . 547 GLU HB3 . 15728 1 117 . 1 1 12 12 GLU HG2 H 1 1.656 0.020 . 2 . . . . 547 GLU HG2 . 15728 1 118 . 1 1 12 12 GLU HG3 H 1 1.770 0.020 . 2 . . . . 547 GLU HG3 . 15728 1 119 . 1 1 12 12 GLU C C 13 177.938 0.300 . 1 . . . . 547 GLU C . 15728 1 120 . 1 1 12 12 GLU CA C 13 57.490 0.300 . 1 . . . . 547 GLU CA . 15728 1 121 . 1 1 12 12 GLU CB C 13 27.221 0.300 . 1 . . . . 547 GLU CB . 15728 1 122 . 1 1 12 12 GLU CG C 13 27.074 0.300 . 1 . . . . 547 GLU CG . 15728 1 123 . 1 1 12 12 GLU N N 15 120.024 0.300 . 1 . . . . 547 GLU N . 15728 1 124 . 1 1 13 13 ILE H H 1 8.100 0.020 . 1 . . . . 548 ILE H . 15728 1 125 . 1 1 13 13 ILE HA H 1 3.585 0.020 . 1 . . . . 548 ILE HA . 15728 1 126 . 1 1 13 13 ILE HB H 1 2.114 0.020 . 1 . . . . 548 ILE HB . 15728 1 127 . 1 1 13 13 ILE HD11 H 1 0.830 0.020 . 1 . . . . 548 ILE HD1 . 15728 1 128 . 1 1 13 13 ILE HD12 H 1 0.830 0.020 . 1 . . . . 548 ILE HD1 . 15728 1 129 . 1 1 13 13 ILE HD13 H 1 0.830 0.020 . 1 . . . . 548 ILE HD1 . 15728 1 130 . 1 1 13 13 ILE HG12 H 1 1.049 0.020 . 2 . . . . 548 ILE HG12 . 15728 1 131 . 1 1 13 13 ILE HG13 H 1 1.049 0.020 . 2 . . . . 548 ILE HG13 . 15728 1 132 . 1 1 13 13 ILE HG21 H 1 0.883 0.020 . 1 . . . . 548 ILE HG2 . 15728 1 133 . 1 1 13 13 ILE HG22 H 1 0.883 0.020 . 1 . . . . 548 ILE HG2 . 15728 1 134 . 1 1 13 13 ILE HG23 H 1 0.883 0.020 . 1 . . . . 548 ILE HG2 . 15728 1 135 . 1 1 13 13 ILE C C 13 177.648 0.300 . 1 . . . . 548 ILE C . 15728 1 136 . 1 1 13 13 ILE CA C 13 63.546 0.300 . 1 . . . . 548 ILE CA . 15728 1 137 . 1 1 13 13 ILE CB C 13 35.429 0.300 . 1 . . . . 548 ILE CB . 15728 1 138 . 1 1 13 13 ILE CD1 C 13 11.138 0.300 . 1 . . . . 548 ILE CD1 . 15728 1 139 . 1 1 13 13 ILE CG1 C 13 27.358 0.300 . 1 . . . . 548 ILE CG1 . 15728 1 140 . 1 1 13 13 ILE CG2 C 13 15.722 0.300 . 1 . . . . 548 ILE CG2 . 15728 1 141 . 1 1 13 13 ILE N N 15 118.800 0.300 . 1 . . . . 548 ILE N . 15728 1 142 . 1 1 14 14 VAL H H 1 8.096 0.020 . 1 . . . . 549 VAL H . 15728 1 143 . 1 1 14 14 VAL HA H 1 3.443 0.020 . 1 . . . . 549 VAL HA . 15728 1 144 . 1 1 14 14 VAL HB H 1 2.222 0.020 . 1 . . . . 549 VAL HB . 15728 1 145 . 1 1 14 14 VAL HG11 H 1 1.053 0.020 . 1 . . . . 549 VAL HG1 . 15728 1 146 . 1 1 14 14 VAL HG12 H 1 1.053 0.020 . 1 . . . . 549 VAL HG1 . 15728 1 147 . 1 1 14 14 VAL HG13 H 1 1.053 0.020 . 1 . . . . 549 VAL HG1 . 15728 1 148 . 1 1 14 14 VAL HG21 H 1 0.863 0.020 . 1 . . . . 549 VAL HG2 . 15728 1 149 . 1 1 14 14 VAL HG22 H 1 0.863 0.020 . 1 . . . . 549 VAL HG2 . 15728 1 150 . 1 1 14 14 VAL HG23 H 1 0.863 0.020 . 1 . . . . 549 VAL HG2 . 15728 1 151 . 1 1 14 14 VAL C C 13 176.989 0.300 . 1 . . . . 549 VAL C . 15728 1 152 . 1 1 14 14 VAL CA C 13 65.305 0.300 . 1 . . . . 549 VAL CA . 15728 1 153 . 1 1 14 14 VAL CB C 13 29.177 0.300 . 1 . . . . 549 VAL CB . 15728 1 154 . 1 1 14 14 VAL CG1 C 13 21.713 0.300 . 1 . . . . 549 VAL CG1 . 15728 1 155 . 1 1 14 14 VAL CG2 C 13 20.128 0.300 . 1 . . . . 549 VAL CG2 . 15728 1 156 . 1 1 14 14 VAL N N 15 118.225 0.300 . 1 . . . . 549 VAL N . 15728 1 157 . 1 1 15 15 ALA H H 1 8.157 0.020 . 1 . . . . 550 ALA H . 15728 1 158 . 1 1 15 15 ALA HA H 1 3.997 0.020 . 1 . . . . 550 ALA HA . 15728 1 159 . 1 1 15 15 ALA HB1 H 1 1.636 0.020 . 1 . . . . 550 ALA HB . 15728 1 160 . 1 1 15 15 ALA HB2 H 1 1.636 0.020 . 1 . . . . 550 ALA HB . 15728 1 161 . 1 1 15 15 ALA HB3 H 1 1.636 0.020 . 1 . . . . 550 ALA HB . 15728 1 162 . 1 1 15 15 ALA C C 13 179.176 0.300 . 1 . . . . 550 ALA C . 15728 1 163 . 1 1 15 15 ALA CA C 13 53.948 0.300 . 1 . . . . 550 ALA CA . 15728 1 164 . 1 1 15 15 ALA CB C 13 17.249 0.300 . 1 . . . . 550 ALA CB . 15728 1 165 . 1 1 15 15 ALA N N 15 121.108 0.300 . 1 . . . . 550 ALA N . 15728 1 166 . 1 1 16 16 VAL H H 1 8.226 0.020 . 1 . . . . 551 VAL H . 15728 1 167 . 1 1 16 16 VAL HA H 1 3.811 0.020 . 1 . . . . 551 VAL HA . 15728 1 168 . 1 1 16 16 VAL HB H 1 2.320 0.020 . 1 . . . . 551 VAL HB . 15728 1 169 . 1 1 16 16 VAL HG11 H 1 1.200 0.020 . 2 . . . . 551 VAL HG1 . 15728 1 170 . 1 1 16 16 VAL HG12 H 1 1.200 0.020 . 2 . . . . 551 VAL HG1 . 15728 1 171 . 1 1 16 16 VAL HG13 H 1 1.200 0.020 . 2 . . . . 551 VAL HG1 . 15728 1 172 . 1 1 16 16 VAL HG21 H 1 0.934 0.020 . 2 . . . . 551 VAL HG2 . 15728 1 173 . 1 1 16 16 VAL HG22 H 1 0.934 0.020 . 2 . . . . 551 VAL HG2 . 15728 1 174 . 1 1 16 16 VAL HG23 H 1 0.934 0.020 . 2 . . . . 551 VAL HG2 . 15728 1 175 . 1 1 16 16 VAL CA C 13 64.507 0.300 . 1 . . . . 551 VAL CA . 15728 1 176 . 1 1 16 16 VAL CB C 13 29.539 0.300 . 1 . . . . 551 VAL CB . 15728 1 177 . 1 1 16 16 VAL CG1 C 13 21.384 0.300 . 1 . . . . 551 VAL CG1 . 15728 1 178 . 1 1 16 16 VAL CG2 C 13 19.710 0.300 . 1 . . . . 551 VAL CG2 . 15728 1 179 . 1 1 16 16 VAL N N 15 117.300 0.300 . 1 . . . . 551 VAL N . 15728 1 180 . 1 1 17 17 ILE H H 1 7.969 0.020 . 1 . . . . 552 ILE H . 15728 1 181 . 1 1 17 17 ILE HA H 1 3.592 0.020 . 1 . . . . 552 ILE HA . 15728 1 182 . 1 1 17 17 ILE HB H 1 2.044 0.020 . 1 . . . . 552 ILE HB . 15728 1 183 . 1 1 17 17 ILE HD11 H 1 0.784 0.020 . 1 . . . . 552 ILE HD1 . 15728 1 184 . 1 1 17 17 ILE HD12 H 1 0.784 0.020 . 1 . . . . 552 ILE HD1 . 15728 1 185 . 1 1 17 17 ILE HD13 H 1 0.784 0.020 . 1 . . . . 552 ILE HD1 . 15728 1 186 . 1 1 17 17 ILE HG12 H 1 1.881 0.020 . 2 . . . . 552 ILE HG12 . 15728 1 187 . 1 1 17 17 ILE HG13 H 1 1.881 0.020 . 2 . . . . 552 ILE HG13 . 15728 1 188 . 1 1 17 17 ILE HG21 H 1 0.827 0.020 . 1 . . . . 552 ILE HG2 . 15728 1 189 . 1 1 17 17 ILE HG22 H 1 0.827 0.020 . 1 . . . . 552 ILE HG2 . 15728 1 190 . 1 1 17 17 ILE HG23 H 1 0.827 0.020 . 1 . . . . 552 ILE HG2 . 15728 1 191 . 1 1 17 17 ILE C C 13 177.269 0.300 . 1 . . . . 552 ILE C . 15728 1 192 . 1 1 17 17 ILE CA C 13 63.879 0.300 . 1 . . . . 552 ILE CA . 15728 1 193 . 1 1 17 17 ILE CB C 13 35.472 0.300 . 1 . . . . 552 ILE CB . 15728 1 194 . 1 1 17 17 ILE CD1 C 13 11.258 0.300 . 1 . . . . 552 ILE CD1 . 15728 1 195 . 1 1 17 17 ILE CG1 C 13 27.578 0.300 . 1 . . . . 552 ILE CG1 . 15728 1 196 . 1 1 17 17 ILE CG2 C 13 15.473 0.300 . 1 . . . . 552 ILE CG2 . 15728 1 197 . 1 1 17 17 ILE N N 15 119.250 0.300 . 1 . . . . 552 ILE N . 15728 1 198 . 1 1 18 18 PHE H H 1 8.905 0.020 . 1 . . . . 553 PHE H . 15728 1 199 . 1 1 18 18 PHE HA H 1 4.164 0.020 . 1 . . . . 553 PHE HA . 15728 1 200 . 1 1 18 18 PHE HB2 H 1 3.145 0.020 . 1 . . . . 553 PHE HB2 . 15728 1 201 . 1 1 18 18 PHE HB3 H 1 3.256 0.020 . 1 . . . . 553 PHE HB3 . 15728 1 202 . 1 1 18 18 PHE HD1 H 1 7.114 0.020 . 1 . . . . 553 PHE HD1 . 15728 1 203 . 1 1 18 18 PHE HD2 H 1 7.114 0.020 . 1 . . . . 553 PHE HD2 . 15728 1 204 . 1 1 18 18 PHE HE1 H 1 7.050 0.020 . 1 . . . . 553 PHE HE1 . 15728 1 205 . 1 1 18 18 PHE HE2 H 1 7.050 0.020 . 1 . . . . 553 PHE HE2 . 15728 1 206 . 1 1 18 18 PHE HZ H 1 6.985 0.020 . 1 . . . . 553 PHE HZ . 15728 1 207 . 1 1 18 18 PHE C C 13 177.219 0.300 . 1 . . . . 553 PHE C . 15728 1 208 . 1 1 18 18 PHE CA C 13 59.566 0.300 . 1 . . . . 553 PHE CA . 15728 1 209 . 1 1 18 18 PHE CB C 13 37.239 0.300 . 1 . . . . 553 PHE CB . 15728 1 210 . 1 1 18 18 PHE CZ C 13 131.513 0.300 . 1 . . . . 553 PHE CZ . 15728 1 211 . 1 1 18 18 PHE N N 15 118.584 0.300 . 1 . . . . 553 PHE N . 15728 1 212 . 1 1 19 19 GLY H H 1 8.786 0.020 . 1 . . . . 554 GLY H . 15728 1 213 . 1 1 19 19 GLY HA2 H 1 3.573 0.040 . 2 . . . . 554 GLY HA2 . 15728 1 214 . 1 1 19 19 GLY HA3 H 1 3.603 0.040 . 2 . . . . 554 GLY HA3 . 15728 1 215 . 1 1 19 19 GLY CA C 13 45.982 0.300 . 1 . . . . 554 GLY CA . 15728 1 216 . 1 1 19 19 GLY N N 15 105.717 0.300 . 1 . . . . 554 GLY N . 15728 1 217 . 1 1 20 20 LEU H H 1 8.539 0.020 . 1 . . . . 555 LEU H . 15728 1 218 . 1 1 20 20 LEU HA H 1 4.002 0.040 . 5 . . . . 555 LEU HA . 15728 1 219 . 1 1 20 20 LEU HB2 H 1 1.553 0.020 . 1 . . . . 555 LEU HB2 . 15728 1 220 . 1 1 20 20 LEU HB3 H 1 1.947 0.020 . 1 . . . . 555 LEU HB3 . 15728 1 221 . 1 1 20 20 LEU HD11 H 1 0.747 0.020 . 2 . . . . 555 LEU HD1 . 15728 1 222 . 1 1 20 20 LEU HD12 H 1 0.747 0.020 . 2 . . . . 555 LEU HD1 . 15728 1 223 . 1 1 20 20 LEU HD13 H 1 0.747 0.020 . 2 . . . . 555 LEU HD1 . 15728 1 224 . 1 1 20 20 LEU HD21 H 1 0.799 0.020 . 2 . . . . 555 LEU HD2 . 15728 1 225 . 1 1 20 20 LEU HD22 H 1 0.799 0.020 . 2 . . . . 555 LEU HD2 . 15728 1 226 . 1 1 20 20 LEU HD23 H 1 0.799 0.020 . 2 . . . . 555 LEU HD2 . 15728 1 227 . 1 1 20 20 LEU HG H 1 1.801 0.040 . 5 . . . . 555 LEU HG . 15728 1 228 . 1 1 20 20 LEU CA C 13 56.322 0.600 . 5 . . . . 555 LEU CA . 15728 1 229 . 1 1 20 20 LEU CB C 13 40.789 0.300 . 1 . . . . 555 LEU CB . 15728 1 230 . 1 1 20 20 LEU CD1 C 13 24.183 0.300 . 1 . . . . 555 LEU CD1 . 15728 1 231 . 1 1 20 20 LEU CD2 C 13 22.340 0.300 . 1 . . . . 555 LEU CD2 . 15728 1 232 . 1 1 20 20 LEU CG C 13 25.216 0.600 . 5 . . . . 555 LEU CG . 15728 1 233 . 1 1 20 20 LEU N N 15 122.573 0.300 . 1 . . . . 555 LEU N . 15728 1 234 . 1 1 21 21 LEU H H 1 7.905 0.020 . 1 . . . . 556 LEU H . 15728 1 235 . 1 1 21 21 LEU HA H 1 3.872 0.040 . 5 . . . . 556 LEU HA . 15728 1 236 . 1 1 21 21 LEU HB2 H 1 1.477 0.020 . 1 . . . . 556 LEU HB2 . 15728 1 237 . 1 1 21 21 LEU HB3 H 1 1.834 0.020 . 1 . . . . 556 LEU HB3 . 15728 1 238 . 1 1 21 21 LEU HD11 H 1 0.781 0.020 . 2 . . . . 556 LEU HD1 . 15728 1 239 . 1 1 21 21 LEU HD12 H 1 0.781 0.020 . 2 . . . . 556 LEU HD1 . 15728 1 240 . 1 1 21 21 LEU HD13 H 1 0.781 0.020 . 2 . . . . 556 LEU HD1 . 15728 1 241 . 1 1 21 21 LEU HD21 H 1 0.672 0.020 . 2 . . . . 556 LEU HD2 . 15728 1 242 . 1 1 21 21 LEU HD22 H 1 0.672 0.020 . 2 . . . . 556 LEU HD2 . 15728 1 243 . 1 1 21 21 LEU HD23 H 1 0.672 0.020 . 2 . . . . 556 LEU HD2 . 15728 1 244 . 1 1 21 21 LEU C C 13 178.956 0.300 . 1 . . . . 556 LEU C . 15728 1 245 . 1 1 21 21 LEU CA C 13 55.848 0.600 . 5 . . . . 556 LEU CA . 15728 1 246 . 1 1 21 21 LEU CB C 13 40.005 0.300 . 1 . . . . 556 LEU CB . 15728 1 247 . 1 1 21 21 LEU CD1 C 13 21.304 0.300 . 1 . . . . 556 LEU CD1 . 15728 1 248 . 1 1 21 21 LEU CD2 C 13 22.371 0.300 . 1 . . . . 556 LEU CD2 . 15728 1 249 . 1 1 21 21 LEU N N 15 117.245 0.300 . 1 . . . . 556 LEU N . 15728 1 250 . 1 1 22 22 LEU H H 1 8.291 0.020 . 1 . . . . 557 LEU H . 15728 1 251 . 1 1 22 22 LEU HA H 1 3.869 0.040 . 5 . . . . 557 LEU HA . 15728 1 252 . 1 1 22 22 LEU HB2 H 1 1.620 0.020 . 2 . . . . 557 LEU HB2 . 15728 1 253 . 1 1 22 22 LEU HB3 H 1 1.458 0.020 . 2 . . . . 557 LEU HB3 . 15728 1 254 . 1 1 22 22 LEU HD11 H 1 0.679 0.020 . 2 . . . . 557 LEU HD1 . 15728 1 255 . 1 1 22 22 LEU HD12 H 1 0.679 0.020 . 2 . . . . 557 LEU HD1 . 15728 1 256 . 1 1 22 22 LEU HD13 H 1 0.679 0.020 . 2 . . . . 557 LEU HD1 . 15728 1 257 . 1 1 22 22 LEU HD21 H 1 0.670 0.020 . 2 . . . . 557 LEU HD2 . 15728 1 258 . 1 1 22 22 LEU HD22 H 1 0.670 0.020 . 2 . . . . 557 LEU HD2 . 15728 1 259 . 1 1 22 22 LEU HD23 H 1 0.670 0.020 . 2 . . . . 557 LEU HD2 . 15728 1 260 . 1 1 22 22 LEU HG H 1 1.356 0.040 . 5 . . . . 557 LEU HG . 15728 1 261 . 1 1 22 22 LEU CA C 13 55.962 0.600 . 5 . . . . 557 LEU CA . 15728 1 262 . 1 1 22 22 LEU CB C 13 39.817 0.300 . 1 . . . . 557 LEU CB . 15728 1 263 . 1 1 22 22 LEU CD1 C 13 22.595 0.300 . 1 . . . . 557 LEU CD1 . 15728 1 264 . 1 1 22 22 LEU CD2 C 13 22.138 0.300 . 1 . . . . 557 LEU CD2 . 15728 1 265 . 1 1 22 22 LEU N N 15 118.184 0.300 . 1 . . . . 557 LEU N . 15728 1 266 . 1 1 23 23 GLY H H 1 9.021 0.020 . 1 . . . . 558 GLY H . 15728 1 267 . 1 1 23 23 GLY HA2 H 1 3.577 0.050 . 2 . . . . 558 GLY HA2 . 15728 1 268 . 1 1 23 23 GLY HA3 H 1 3.577 0.050 . 2 . . . . 558 GLY HA3 . 15728 1 269 . 1 1 23 23 GLY CA C 13 45.811 0.600 . 1 . . . . 558 GLY CA . 15728 1 270 . 1 1 23 23 GLY N N 15 106.576 0.300 . 1 . . . . 558 GLY N . 15728 1 271 . 1 1 24 24 ALA H H 1 8.011 0.020 . 1 . . . . 559 ALA H . 15728 1 272 . 1 1 24 24 ALA HA H 1 3.868 0.020 . 1 . . . . 559 ALA HA . 15728 1 273 . 1 1 24 24 ALA HB1 H 1 1.385 0.020 . 1 . . . . 559 ALA HB . 15728 1 274 . 1 1 24 24 ALA HB2 H 1 1.385 0.020 . 1 . . . . 559 ALA HB . 15728 1 275 . 1 1 24 24 ALA HB3 H 1 1.385 0.020 . 1 . . . . 559 ALA HB . 15728 1 276 . 1 1 24 24 ALA C C 13 178.567 0.300 . 1 . . . . 559 ALA C . 15728 1 277 . 1 1 24 24 ALA CA C 13 53.552 0.300 . 1 . . . . 559 ALA CA . 15728 1 278 . 1 1 24 24 ALA CB C 13 16.206 0.300 . 1 . . . . 559 ALA CB . 15728 1 279 . 1 1 24 24 ALA N N 15 121.592 0.300 . 1 . . . . 559 ALA N . 15728 1 280 . 1 1 25 25 ALA H H 1 8.264 0.020 . 1 . . . . 560 ALA H . 15728 1 281 . 1 1 25 25 ALA HA H 1 3.943 0.020 . 1 . . . . 560 ALA HA . 15728 1 282 . 1 1 25 25 ALA HB1 H 1 1.364 0.020 . 1 . . . . 560 ALA HB . 15728 1 283 . 1 1 25 25 ALA HB2 H 1 1.364 0.020 . 1 . . . . 560 ALA HB . 15728 1 284 . 1 1 25 25 ALA HB3 H 1 1.364 0.020 . 1 . . . . 560 ALA HB . 15728 1 285 . 1 1 25 25 ALA C C 13 179.116 0.300 . 1 . . . . 560 ALA C . 15728 1 286 . 1 1 25 25 ALA CA C 13 53.351 0.300 . 1 . . . . 560 ALA CA . 15728 1 287 . 1 1 25 25 ALA CB C 13 17.241 0.300 . 1 . . . . 560 ALA CB . 15728 1 288 . 1 1 25 25 ALA N N 15 118.624 0.300 . 1 . . . . 560 ALA N . 15728 1 289 . 1 1 26 26 LEU H H 1 8.560 0.020 . 1 . . . . 561 LEU H . 15728 1 290 . 1 1 26 26 LEU HA H 1 3.951 0.040 . 5 . . . . 561 LEU HA . 15728 1 291 . 1 1 26 26 LEU HB2 H 1 1.796 0.020 . 2 . . . . 561 LEU HB2 . 15728 1 292 . 1 1 26 26 LEU HB3 H 1 1.569 0.020 . 2 . . . . 561 LEU HB3 . 15728 1 293 . 1 1 26 26 LEU HD11 H 1 0.890 0.020 . 2 . . . . 561 LEU HD1 . 15728 1 294 . 1 1 26 26 LEU HD12 H 1 0.890 0.020 . 2 . . . . 561 LEU HD1 . 15728 1 295 . 1 1 26 26 LEU HD13 H 1 0.890 0.020 . 2 . . . . 561 LEU HD1 . 15728 1 296 . 1 1 26 26 LEU HD21 H 1 0.890 0.020 . 2 . . . . 561 LEU HD2 . 15728 1 297 . 1 1 26 26 LEU HD22 H 1 0.890 0.020 . 2 . . . . 561 LEU HD2 . 15728 1 298 . 1 1 26 26 LEU HD23 H 1 0.890 0.020 . 2 . . . . 561 LEU HD2 . 15728 1 299 . 1 1 26 26 LEU HG H 1 1.637 0.040 . 5 . . . . 561 LEU HG . 15728 1 300 . 1 1 26 26 LEU C C 13 178.188 0.300 . 1 . . . . 561 LEU C . 15728 1 301 . 1 1 26 26 LEU CA C 13 56.219 0.600 . 5 . . . . 561 LEU CA . 15728 1 302 . 1 1 26 26 LEU CB C 13 39.958 0.300 . 1 . . . . 561 LEU CB . 15728 1 303 . 1 1 26 26 LEU CD1 C 13 22.343 0.300 . 1 . . . . 561 LEU CD1 . 15728 1 304 . 1 1 26 26 LEU CD2 C 13 22.622 0.300 . 1 . . . . 561 LEU CD2 . 15728 1 305 . 1 1 26 26 LEU CG C 13 24.935 0.600 . 5 . . . . 561 LEU CG . 15728 1 306 . 1 1 26 26 LEU N N 15 116.632 0.300 . 1 . . . . 561 LEU N . 15728 1 307 . 1 1 27 27 LEU H H 1 7.889 0.020 . 1 . . . . 562 LEU H . 15728 1 308 . 1 1 27 27 LEU HA H 1 4.017 0.040 . 5 . . . . 562 LEU HA . 15728 1 309 . 1 1 27 27 LEU HB2 H 1 1.791 0.020 . 1 . . . . 562 LEU HB2 . 15728 1 310 . 1 1 27 27 LEU HB3 H 1 2.011 0.020 . 1 . . . . 562 LEU HB3 . 15728 1 311 . 1 1 27 27 LEU HD11 H 1 0.901 0.020 . 2 . . . . 562 LEU HD1 . 15728 1 312 . 1 1 27 27 LEU HD12 H 1 0.901 0.020 . 2 . . . . 562 LEU HD1 . 15728 1 313 . 1 1 27 27 LEU HD13 H 1 0.901 0.020 . 2 . . . . 562 LEU HD1 . 15728 1 314 . 1 1 27 27 LEU HD21 H 1 0.808 0.020 . 2 . . . . 562 LEU HD2 . 15728 1 315 . 1 1 27 27 LEU HD22 H 1 0.808 0.020 . 2 . . . . 562 LEU HD2 . 15728 1 316 . 1 1 27 27 LEU HD23 H 1 0.808 0.020 . 2 . . . . 562 LEU HD2 . 15728 1 317 . 1 1 27 27 LEU HG H 1 1.522 0.040 . 5 . . . . 562 LEU HG . 15728 1 318 . 1 1 27 27 LEU C C 13 178.477 0.300 . 1 . . . . 562 LEU C . 15728 1 319 . 1 1 27 27 LEU CA C 13 56.287 0.600 . 5 . . . . 562 LEU CA . 15728 1 320 . 1 1 27 27 LEU CB C 13 39.709 0.300 . 1 . . . . 562 LEU CB . 15728 1 321 . 1 1 27 27 LEU CD1 C 13 23.196 0.300 . 1 . . . . 562 LEU CD1 . 15728 1 322 . 1 1 27 27 LEU CD2 C 13 22.588 0.300 . 1 . . . . 562 LEU CD2 . 15728 1 323 . 1 1 27 27 LEU N N 15 117.828 0.300 . 1 . . . . 562 LEU N . 15728 1 324 . 1 1 28 28 LEU H H 1 8.307 0.020 . 1 . . . . 563 LEU H . 15728 1 325 . 1 1 28 28 LEU HA H 1 3.960 0.040 . 5 . . . . 563 LEU HA . 15728 1 326 . 1 1 28 28 LEU HB2 H 1 1.545 0.020 . 2 . . . . 563 LEU HB2 . 15728 1 327 . 1 1 28 28 LEU HB3 H 1 1.929 0.020 . 2 . . . . 563 LEU HB3 . 15728 1 328 . 1 1 28 28 LEU HD11 H 1 0.744 0.020 . 2 . . . . 563 LEU HD1 . 15728 1 329 . 1 1 28 28 LEU HD12 H 1 0.744 0.020 . 2 . . . . 563 LEU HD1 . 15728 1 330 . 1 1 28 28 LEU HD13 H 1 0.744 0.020 . 2 . . . . 563 LEU HD1 . 15728 1 331 . 1 1 28 28 LEU HD21 H 1 0.773 0.020 . 2 . . . . 563 LEU HD2 . 15728 1 332 . 1 1 28 28 LEU HD22 H 1 0.773 0.020 . 2 . . . . 563 LEU HD2 . 15728 1 333 . 1 1 28 28 LEU HD23 H 1 0.773 0.020 . 2 . . . . 563 LEU HD2 . 15728 1 334 . 1 1 28 28 LEU HG H 1 1.391 0.040 . 5 . . . . 563 LEU HG . 15728 1 335 . 1 1 28 28 LEU C C 13 178.457 0.300 . 1 . . . . 563 LEU C . 15728 1 336 . 1 1 28 28 LEU CA C 13 56.283 0.600 . 5 . . . . 563 LEU CA . 15728 1 337 . 1 1 28 28 LEU CB C 13 39.654 0.300 . 1 . . . . 563 LEU CB . 15728 1 338 . 1 1 28 28 LEU CD1 C 13 21.177 0.300 . 1 . . . . 563 LEU CD1 . 15728 1 339 . 1 1 28 28 LEU CD2 C 13 23.751 0.300 . 1 . . . . 563 LEU CD2 . 15728 1 340 . 1 1 28 28 LEU N N 15 117.768 0.300 . 1 . . . . 563 LEU N . 15728 1 341 . 1 1 29 29 GLY H H 1 8.650 0.020 . 1 . . . . 564 GLY H . 15728 1 342 . 1 1 29 29 GLY HA2 H 1 3.609 0.020 . 2 . . . . 564 GLY HA2 . 15728 1 343 . 1 1 29 29 GLY HA3 H 1 3.953 0.020 . 2 . . . . 564 GLY HA3 . 15728 1 344 . 1 1 29 29 GLY C C 13 174.822 0.300 . 1 . . . . 564 GLY C . 15728 1 345 . 1 1 29 29 GLY CA C 13 45.740 0.300 . 1 . . . . 564 GLY CA . 15728 1 346 . 1 1 29 29 GLY N N 15 105.295 0.300 . 1 . . . . 564 GLY N . 15728 1 347 . 1 1 30 30 ILE H H 1 8.330 0.020 . 1 . . . . 565 ILE H . 15728 1 348 . 1 1 30 30 ILE HA H 1 3.758 0.020 . 1 . . . . 565 ILE HA . 15728 1 349 . 1 1 30 30 ILE HB H 1 2.105 0.020 . 1 . . . . 565 ILE HB . 15728 1 350 . 1 1 30 30 ILE HD11 H 1 0.809 0.020 . 1 . . . . 565 ILE HD1 . 15728 1 351 . 1 1 30 30 ILE HD12 H 1 0.809 0.020 . 1 . . . . 565 ILE HD1 . 15728 1 352 . 1 1 30 30 ILE HD13 H 1 0.809 0.020 . 1 . . . . 565 ILE HD1 . 15728 1 353 . 1 1 30 30 ILE HG12 H 1 1.942 0.020 . 2 . . . . 565 ILE HG12 . 15728 1 354 . 1 1 30 30 ILE HG13 H 1 1.942 0.020 . 2 . . . . 565 ILE HG13 . 15728 1 355 . 1 1 30 30 ILE HG21 H 1 0.929 0.020 . 1 . . . . 565 ILE HG2 . 15728 1 356 . 1 1 30 30 ILE HG22 H 1 0.929 0.020 . 1 . . . . 565 ILE HG2 . 15728 1 357 . 1 1 30 30 ILE HG23 H 1 0.929 0.020 . 1 . . . . 565 ILE HG2 . 15728 1 358 . 1 1 30 30 ILE C C 13 177.349 0.300 . 1 . . . . 565 ILE C . 15728 1 359 . 1 1 30 30 ILE CA C 13 63.616 0.300 . 1 . . . . 565 ILE CA . 15728 1 360 . 1 1 30 30 ILE CB C 13 35.830 0.300 . 1 . . . . 565 ILE CB . 15728 1 361 . 1 1 30 30 ILE CD1 C 13 11.859 0.300 . 1 . . . . 565 ILE CD1 . 15728 1 362 . 1 1 30 30 ILE CG1 C 13 27.481 0.300 . 1 . . . . 565 ILE CG1 . 15728 1 363 . 1 1 30 30 ILE CG2 C 13 15.465 0.300 . 1 . . . . 565 ILE CG2 . 15728 1 364 . 1 1 30 30 ILE N N 15 120.987 0.300 . 1 . . . . 565 ILE N . 15728 1 365 . 1 1 31 31 LEU H H 1 8.130 0.020 . 1 . . . . 566 LEU H . 15728 1 366 . 1 1 31 31 LEU HA H 1 3.967 0.040 . 5 . . . . 566 LEU HA . 15728 1 367 . 1 1 31 31 LEU HB2 H 1 1.567 0.020 . 2 . . . . 566 LEU HB2 . 15728 1 368 . 1 1 31 31 LEU HB3 H 1 1.768 0.020 . 2 . . . . 566 LEU HB3 . 15728 1 369 . 1 1 31 31 LEU HD11 H 1 0.769 0.020 . 2 . . . . 566 LEU HD1 . 15728 1 370 . 1 1 31 31 LEU HD12 H 1 0.769 0.020 . 2 . . . . 566 LEU HD1 . 15728 1 371 . 1 1 31 31 LEU HD13 H 1 0.769 0.020 . 2 . . . . 566 LEU HD1 . 15728 1 372 . 1 1 31 31 LEU HD21 H 1 0.789 0.020 . 2 . . . . 566 LEU HD2 . 15728 1 373 . 1 1 31 31 LEU HD22 H 1 0.789 0.020 . 2 . . . . 566 LEU HD2 . 15728 1 374 . 1 1 31 31 LEU HD23 H 1 0.789 0.020 . 2 . . . . 566 LEU HD2 . 15728 1 375 . 1 1 31 31 LEU C C 13 179.606 0.300 . 1 . . . . 566 LEU C . 15728 1 376 . 1 1 31 31 LEU CA C 13 56.269 0.600 . 5 . . . . 566 LEU CA . 15728 1 377 . 1 1 31 31 LEU CB C 13 40.269 0.300 . 1 . . . . 566 LEU CB . 15728 1 378 . 1 1 31 31 LEU CD1 C 13 23.525 0.300 . 1 . . . . 566 LEU CD1 . 15728 1 379 . 1 1 31 31 LEU CD2 C 13 21.197 0.300 . 1 . . . . 566 LEU CD2 . 15728 1 380 . 1 1 31 31 LEU N N 15 118.687 0.300 . 1 . . . . 566 LEU N . 15728 1 381 . 1 1 32 32 VAL H H 1 8.496 0.020 . 1 . . . . 567 VAL H . 15728 1 382 . 1 1 32 32 VAL HA H 1 3.649 0.020 . 1 . . . . 567 VAL HA . 15728 1 383 . 1 1 32 32 VAL HB H 1 2.126 0.020 . 1 . . . . 567 VAL HB . 15728 1 384 . 1 1 32 32 VAL HG11 H 1 0.766 0.020 . 2 . . . . 567 VAL HG1 . 15728 1 385 . 1 1 32 32 VAL HG12 H 1 0.766 0.020 . 2 . . . . 567 VAL HG1 . 15728 1 386 . 1 1 32 32 VAL HG13 H 1 0.766 0.020 . 2 . . . . 567 VAL HG1 . 15728 1 387 . 1 1 32 32 VAL HG21 H 1 0.993 0.020 . 2 . . . . 567 VAL HG2 . 15728 1 388 . 1 1 32 32 VAL HG22 H 1 0.993 0.020 . 2 . . . . 567 VAL HG2 . 15728 1 389 . 1 1 32 32 VAL HG23 H 1 0.993 0.020 . 2 . . . . 567 VAL HG2 . 15728 1 390 . 1 1 32 32 VAL C C 13 44.775 0.300 . 1 . . . . 567 VAL C . 15728 1 391 . 1 1 32 32 VAL CA C 13 64.248 0.300 . 1 . . . . 567 VAL CA . 15728 1 392 . 1 1 32 32 VAL CB C 13 29.843 0.300 . 1 . . . . 567 VAL CB . 15728 1 393 . 1 1 32 32 VAL CG1 C 13 19.451 0.300 . 1 . . . . 567 VAL CG1 . 15728 1 394 . 1 1 32 32 VAL CG2 C 13 20.885 0.300 . 1 . . . . 567 VAL CG2 . 15728 1 395 . 1 1 32 32 VAL N N 15 118.274 0.300 . 1 . . . . 567 VAL N . 15728 1 396 . 1 1 33 33 PHE H H 1 8.391 0.020 . 1 . . . . 568 PHE H . 15728 1 397 . 1 1 33 33 PHE HA H 1 4.261 0.020 . 1 . . . . 568 PHE HA . 15728 1 398 . 1 1 33 33 PHE HB2 H 1 3.259 0.020 . 1 . . . . 568 PHE HB2 . 15728 1 399 . 1 1 33 33 PHE HB3 H 1 3.150 0.020 . 1 . . . . 568 PHE HB3 . 15728 1 400 . 1 1 33 33 PHE HD1 H 1 7.255 0.020 . 1 . . . . 568 PHE HD1 . 15728 1 401 . 1 1 33 33 PHE HD2 H 1 7.255 0.020 . 1 . . . . 568 PHE HD2 . 15728 1 402 . 1 1 33 33 PHE HE1 H 1 7.230 0.020 . 1 . . . . 568 PHE HE1 . 15728 1 403 . 1 1 33 33 PHE HE2 H 1 7.230 0.020 . 1 . . . . 568 PHE HE2 . 15728 1 404 . 1 1 33 33 PHE HZ H 1 7.299 0.020 . 1 . . . . 568 PHE HZ . 15728 1 405 . 1 1 33 33 PHE C C 13 177.519 0.300 . 1 . . . . 568 PHE C . 15728 1 406 . 1 1 33 33 PHE CA C 13 59.255 0.300 . 1 . . . . 568 PHE CA . 15728 1 407 . 1 1 33 33 PHE CB C 13 37.293 0.300 . 1 . . . . 568 PHE CB . 15728 1 408 . 1 1 33 33 PHE CZ C 13 134.622 0.300 . 1 . . . . 568 PHE CZ . 15728 1 409 . 1 1 33 33 PHE N N 15 119.422 0.300 . 1 . . . . 568 PHE N . 15728 1 410 . 1 1 34 34 ARG H H 1 8.346 0.020 . 1 . . . . 569 ARG H . 15728 1 411 . 1 1 34 34 ARG HA H 1 4.129 0.020 . 1 . . . . 569 ARG HA . 15728 1 412 . 1 1 34 34 ARG HB2 H 1 1.945 0.020 . 2 . . . . 569 ARG HB2 . 15728 1 413 . 1 1 34 34 ARG HB3 H 1 2.043 0.020 . 2 . . . . 569 ARG HB3 . 15728 1 414 . 1 1 34 34 ARG HD2 H 1 3.148 0.040 . 5 . . . . 569 ARG HD2 . 15728 1 415 . 1 1 34 34 ARG HD3 H 1 3.254 0.040 . 5 . . . . 569 ARG HD3 . 15728 1 416 . 1 1 34 34 ARG HG2 H 1 1.826 0.040 . 5 . . . . 569 ARG HG2 . 15728 1 417 . 1 1 34 34 ARG HG3 H 1 1.826 0.040 . 5 . . . . 569 ARG HG3 . 15728 1 418 . 1 1 34 34 ARG C C 13 177.209 0.300 . 1 . . . . 569 ARG C . 15728 1 419 . 1 1 34 34 ARG CA C 13 55.596 0.300 . 1 . . . . 569 ARG CA . 15728 1 420 . 1 1 34 34 ARG CB C 13 28.150 0.300 . 1 . . . . 569 ARG CB . 15728 1 421 . 1 1 34 34 ARG CD C 13 41.323 0.600 . 5 . . . . 569 ARG CD . 15728 1 422 . 1 1 34 34 ARG CG C 13 25.531 0.600 . 5 . . . . 569 ARG CG . 15728 1 423 . 1 1 34 34 ARG N N 15 116.966 0.300 . 1 . . . . 569 ARG N . 15728 1 424 . 1 1 35 35 SER H H 1 7.834 0.020 . 1 . . . . 570 SER H . 15728 1 425 . 1 1 35 35 SER HA H 1 4.368 0.020 . 1 . . . . 570 SER HA . 15728 1 426 . 1 1 35 35 SER HB2 H 1 3.946 0.020 . 2 . . . . 570 SER HB2 . 15728 1 427 . 1 1 35 35 SER HB3 H 1 3.946 0.020 . 2 . . . . 570 SER HB3 . 15728 1 428 . 1 1 35 35 SER C C 13 174.473 0.300 . 1 . . . . 570 SER C . 15728 1 429 . 1 1 35 35 SER CA C 13 57.937 0.300 . 1 . . . . 570 SER CA . 15728 1 430 . 1 1 35 35 SER CB C 13 61.812 0.300 . 1 . . . . 570 SER CB . 15728 1 431 . 1 1 35 35 SER N N 15 114.052 0.300 . 1 . . . . 570 SER N . 15728 1 432 . 1 1 36 36 ARG H H 1 7.630 0.020 . 1 . . . . 571 ARG H . 15728 1 433 . 1 1 36 36 ARG HA H 1 4.316 0.020 . 1 . . . . 571 ARG HA . 15728 1 434 . 1 1 36 36 ARG HB2 H 1 1.904 0.020 . 1 . . . . 571 ARG HB2 . 15728 1 435 . 1 1 36 36 ARG HD2 H 1 3.121 0.040 . 5 . . . . 571 ARG HD2 . 15728 1 436 . 1 1 36 36 ARG HG2 H 1 1.675 0.040 . 5 . . . . 571 ARG HG2 . 15728 1 437 . 1 1 36 36 ARG HG3 H 1 1.607 0.040 . 5 . . . . 571 ARG HG3 . 15728 1 438 . 1 1 36 36 ARG C C 13 175.901 0.300 . 1 . . . . 571 ARG C . 15728 1 439 . 1 1 36 36 ARG CA C 13 54.064 0.300 . 1 . . . . 571 ARG CA . 15728 1 440 . 1 1 36 36 ARG CB C 13 28.753 0.300 . 1 . . . . 571 ARG CB . 15728 1 441 . 1 1 36 36 ARG CD C 13 41.340 0.600 . 5 . . . . 571 ARG CD . 15728 1 442 . 1 1 36 36 ARG CG C 13 25.127 0.600 . 5 . . . . 571 ARG CG . 15728 1 443 . 1 1 36 36 ARG N N 15 120.458 0.300 . 1 . . . . 571 ARG N . 15728 1 444 . 1 1 37 37 ARG H H 1 7.935 0.020 . 1 . . . . 572 ARG H . 15728 1 445 . 1 1 37 37 ARG HA H 1 4.312 0.020 . 1 . . . . 572 ARG HA . 15728 1 446 . 1 1 37 37 ARG HB2 H 1 1.777 0.020 . 1 . . . . 572 ARG HB2 . 15728 1 447 . 1 1 37 37 ARG HB3 H 1 1.865 0.020 . 1 . . . . 572 ARG HB3 . 15728 1 448 . 1 1 37 37 ARG HD2 H 1 3.130 0.040 . 5 . . . . 572 ARG HD2 . 15728 1 449 . 1 1 37 37 ARG HG2 H 1 1.620 0.040 . 5 . . . . 572 ARG HG2 . 15728 1 450 . 1 1 37 37 ARG C C 13 174.752 0.300 . 1 . . . . 572 ARG C . 15728 1 451 . 1 1 37 37 ARG CA C 13 54.001 0.300 . 1 . . . . 572 ARG CA . 15728 1 452 . 1 1 37 37 ARG CB C 13 28.692 0.300 . 1 . . . . 572 ARG CB . 15728 1 453 . 1 1 37 37 ARG CD C 13 41.269 0.600 . 5 . . . . 572 ARG CD . 15728 1 454 . 1 1 37 37 ARG CG C 13 25.042 0.600 . 5 . . . . 572 ARG CG . 15728 1 455 . 1 1 37 37 ARG N N 15 121.135 0.300 . 1 . . . . 572 ARG N . 15728 1 456 . 1 1 38 38 ALA H H 1 7.790 0.020 . 1 . . . . 573 ALA H . 15728 1 457 . 1 1 38 38 ALA HA H 1 4.108 0.020 . 1 . . . . 573 ALA HA . 15728 1 458 . 1 1 38 38 ALA HB1 H 1 1.315 0.020 . 1 . . . . 573 ALA HB . 15728 1 459 . 1 1 38 38 ALA HB2 H 1 1.315 0.020 . 1 . . . . 573 ALA HB . 15728 1 460 . 1 1 38 38 ALA HB3 H 1 1.315 0.020 . 1 . . . . 573 ALA HB . 15728 1 461 . 1 1 38 38 ALA CA C 13 51.720 0.300 . 1 . . . . 573 ALA CA . 15728 1 462 . 1 1 38 38 ALA CB C 13 18.293 0.300 . 1 . . . . 573 ALA CB . 15728 1 463 . 1 1 38 38 ALA N N 15 110.202 0.300 . 1 . . . . 573 ALA N . 15728 1 stop_ save_ ######################## # Coupling constants # ######################## save_hnha _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode hnha _Coupling_constant_list.Entry_ID 15728 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $pH_4.3 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 7 '3D HNHA' . . . 15728 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 VAL H H 1 . . 1 1 4 4 VAL HA H 1 . 8.40 . . 0.00 . . . 4 VAL H . 4 VAL HA . 15728 1 2 3JHNHA . 1 1 5 5 SER H H 1 . . 1 1 5 5 SER HA H 1 . 8.89 . . 0.00 . . . 5 SER H . 5 SER HA . 15728 1 3 3JHNHA . 1 1 6 6 ARG H H 1 . . 1 1 6 6 ARG HA H 1 . 7.76 . . 0.01 . . . 6 ARG H . 6 ARG HA . 15728 1 4 3JHNHA . 1 1 7 7 GLY H H 1 . . 1 1 7 7 GLY HA2 H 1 . 5.46 . . 0.03 . . . 7 GLY H . 7 GLY HA2 . 15728 1 5 3JHNHA . 1 1 7 7 GLY H H 1 . . 1 1 7 7 GLY HA3 H 1 . 5.55 . . 0.03 . . . 7 GLY H . 7 GLY HA3 . 15728 1 6 3JHNHA . 1 1 8 8 LEU H H 1 . . 1 1 8 8 LEU HA H 1 . 5.83 . . 0.07 . . . 8 LEU H . 8 LEU HA . 15728 1 7 3JHNHA . 1 1 10 10 GLY H H 1 . . 1 1 10 10 GLY HA2 H 1 . 4.10 . . 0.90 . . . 10 GLY H . 10 GLY HA2 . 15728 1 8 3JHNHA . 1 1 10 10 GLY H H 1 . . 1 1 10 10 GLY HA3 H 1 . 5.18 . . 0.65 . . . 10 GLY H . 10 GLY HA3 . 15728 1 9 3JHNHA . 1 1 11 11 GLY H H 1 . . 1 1 11 11 GLY HA2 H 1 . 4.71 . . 0.94 . . . 11 GLY H . 11 GLY HA2 . 15728 1 10 3JHNHA . 1 1 11 11 GLY H H 1 . . 1 1 11 11 GLY HA3 H 1 . 5.19 . . 0.81 . . . 11 GLY H . 11 GLY HA3 . 15728 1 11 3JHNHA . 1 1 12 12 GLU H H 1 . . 1 1 12 12 GLU HA H 1 . 3.26 . . 1.64 . . . 12 GLU H . 12 GLU HA . 15728 1 12 3JHNHA . 1 1 14 14 VAL H H 1 . . 1 1 14 14 VAL HA H 1 . 4.38 . . 0.48 . . . 14 VAL H . 14 VAL HA . 15728 1 13 3JHNHA . 1 1 15 15 ALA H H 1 . . 1 1 15 15 ALA HA H 1 . 3.80 . . 0.52 . . . 15 ALA H . 15 ALA HA . 15728 1 14 3JHNHA . 1 1 16 16 VAL H H 1 . . 1 1 16 16 VAL HA H 1 . 3.33 . . 0.73 . . . 16 VAL H . 16 VAL HA . 15728 1 15 3JHNHA . 1 1 17 17 ILE H H 1 . . 1 1 17 17 ILE HA H 1 . 5.57 . . 1.58 . . . 17 ILE H . 17 ILE HA . 15728 1 16 3JHNHA . 1 1 18 18 PHE H H 1 . . 1 1 18 18 PHE HA H 1 . 2.35 . . 1.96 . . . 18 PHE H . 18 PHE HA . 15728 1 17 3JHNHA . 1 1 19 19 GLY H H 1 . . 1 1 19 19 GLY HA2 H 1 . 2.94 . . 1.13 . . . 19 GLY H . 19 GLY HA2 . 15728 1 18 3JHNHA . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU HA H 1 . 2.95 . . 2.40 . . . 20 LEU H . 20 LEU HA . 15728 1 19 3JHNHA . 1 1 21 21 LEU H H 1 . . 1 1 21 21 LEU HA H 1 . 6.15 . . 2.67 . . . 21 LEU H . 21 LEU HA . 15728 1 20 3JHNHA . 1 1 22 22 LEU H H 1 . . 1 1 22 22 LEU HA H 1 . 5.18 . . 1.91 . . . 22 LEU H . 22 LEU HA . 15728 1 21 3JHNHA . 1 1 25 25 ALA H H 1 . . 1 1 25 25 ALA HA H 1 . 1.09 . . 0.08 . . . 25 ALA H . 25 ALA HA . 15728 1 22 3JHNHA . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU HA H 1 . 3.92 . . 1.00 . . . 27 LEU H . 27 LEU HA . 15728 1 23 3JHNHA . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU HA H 1 . 3.16 . . 1.18 . . . 28 LEU H . 28 LEU HA . 15728 1 24 3JHNHA . 1 1 29 29 GLY H H 1 . . 1 1 29 29 GLY HA2 H 1 . 5.54 . . 0.35 . . . 29 GLY H . 29 GLY HA2 . 15728 1 25 3JHNHA . 1 1 30 30 ILE H H 1 . . 1 1 30 30 ILE HA H 1 . 5.69 . . 0.26 . . . 30 ILE H . 30 ILE HA . 15728 1 26 3JHNHA . 1 1 31 31 LEU H H 1 . . 1 1 31 31 LEU HA H 1 . 5.30 . . 0.57 . . . 31 LEU H . 31 LEU HA . 15728 1 27 3JHNHA . 1 1 32 32 VAL H H 1 . . 1 1 32 32 VAL HA H 1 . 4.64 . . 0.32 . . . 32 VAL H . 32 VAL HA . 15728 1 28 3JHNHA . 1 1 33 33 PHE H H 1 . . 1 1 33 33 PHE HA H 1 . 4.38 . . 0.15 . . . 33 PHE H . 33 PHE HA . 15728 1 29 3JHNHA . 1 1 34 34 ARG H H 1 . . 1 1 34 34 ARG HA H 1 . 5.43 . . 0.13 . . . 34 ARG H . 34 ARG HA . 15728 1 30 3JHNHA . 1 1 35 35 SER H H 1 . . 1 1 35 35 SER HA H 1 . 6.82 . . 0.01 . . . 35 SER H . 35 SER HA . 15728 1 31 3JHNHA . 1 1 36 36 ARG H H 1 . . 1 1 36 36 ARG HA H 1 . 6.50 . . 0.02 . . . 36 ARG H . 36 ARG HA . 15728 1 32 3JHNHA . 1 1 37 37 ARG H H 1 . . 1 1 37 37 ARG HA H 1 . 7.89 . . 0.00 . . . 37 ARG H . 37 ARG HA . 15728 1 33 3JHNHA . 1 1 38 38 ALA H H 1 . . 1 1 38 38 ALA HA H 1 . 6.81 . . 0.00 . . . 38 ALA H . 38 ALA HA . 15728 1 stop_ save_ save_hnhb _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode hnhb _Coupling_constant_list.Entry_ID 15728 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $pH_4.3 _Coupling_constant_list.Spectrometer_frequency_1H 600 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID 8 '3D HNHB' . . . 15728 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHB . 1 1 14 14 VAL N N 15 . . 1 1 14 14 VAL HB H 1 . 5 . . 0.5 . . . 14 VAL N . 14 VAL HB . 15728 2 2 3JHNHB . 1 1 16 16 VAL N N 15 . . 1 1 16 16 VAL HB H 1 . 1 . . 0.5 . . . 16 VAL N . 16 VAL HB . 15728 2 3 3JHNHB . 1 1 17 17 ILE N N 15 . . 1 1 17 17 ILE HB H 1 . 1 . . 0.5 . . . 17 ILE N . 17 ILE HB . 15728 2 4 3JHNHB . 1 1 18 18 PHE N N 15 . . 1 1 18 18 PHE HB2 H 1 . 1 . . 0.5 . . . 18 PHE N . 18 PHE HB2 . 15728 2 5 3JHNHB . 1 1 18 18 PHE N N 15 . . 1 1 18 18 PHE HB3 H 1 . 1 . . 0.5 . . . 18 PHE N . 18 PHE HB3 . 15728 2 6 3JHNHB . 1 1 20 20 LEU N N 15 . . 1 1 20 20 LEU HB2 H 1 . 1 . . 0.5 . . . 20 LEU N . 20 LEU HB2 . 15728 2 7 3JHNHB . 1 1 20 20 LEU N N 15 . . 1 1 20 20 LEU HB3 H 1 . 1 . . 0.5 . . . 20 LEU N . 20 LEU HB3 . 15728 2 8 3JHNHB . 1 1 21 21 LEU N N 15 . . 1 1 21 21 LEU HB2 H 1 . 5 . . 0.5 . . . 21 LEU N . 21 LEU HB2 . 15728 2 9 3JHNHB . 1 1 21 21 LEU N N 15 . . 1 1 21 21 LEU HB3 H 1 . 1 . . 0.5 . . . 21 LEU N . 21 LEU HB3 . 15728 2 10 3JHNHB . 1 1 22 22 LEU N N 15 . . 1 1 22 22 LEU HB2 H 1 . 5 . . 0.5 . . . 22 LEU N . 22 LEU HB2 . 15728 2 11 3JHNHB . 1 1 22 22 LEU N N 15 . . 1 1 22 22 LEU HB3 H 1 . 1 . . 0.5 . . . 22 LEU N . 22 LEU HB3 . 15728 2 12 3JHNHB . 1 1 26 26 LEU N N 15 . . 1 1 26 26 LEU HB2 H 1 . 1 . . 0.5 . . . 26 LEU N . 26 LEU HB2 . 15728 2 13 3JHNHB . 1 1 26 26 LEU N N 15 . . 1 1 26 26 LEU HB3 H 1 . 1 . . 0.5 . . . 26 LEU N . 26 LEU HB3 . 15728 2 14 3JHNHB . 1 1 27 27 LEU N N 15 . . 1 1 27 27 LEU HB2 H 1 . 1 . . 0.5 . . . 27 LEU N . 27 LEU HB2 . 15728 2 15 3JHNHB . 1 1 27 27 LEU N N 15 . . 1 1 27 27 LEU HB3 H 1 . 1 . . 0.5 . . . 27 LEU N . 27 LEU HB3 . 15728 2 16 3JHNHB . 1 1 28 28 LEU N N 15 . . 1 1 28 28 LEU HB2 H 1 . 1 . . 0.5 . . . 28 LEU N . 28 LEU HB2 . 15728 2 17 3JHNHB . 1 1 28 28 LEU N N 15 . . 1 1 28 28 LEU HB3 H 1 . 1 . . 0.5 . . . 28 LEU N . 28 LEU HB3 . 15728 2 18 3JHNHB . 1 1 30 30 ILE N N 15 . . 1 1 30 30 ILE HB H 1 . 1 . . 0.5 . . . 30 ILE N . 30 ILE HB . 15728 2 19 3JHNHB . 1 1 31 31 LEU N N 15 . . 1 1 31 31 LEU HB2 H 1 . 5 . . 0.5 . . . 31 LEU N . 31 LEU HB2 . 15728 2 20 3JHNHB . 1 1 31 31 LEU N N 15 . . 1 1 31 31 LEU HB3 H 1 . 1 . . 0.5 . . . 31 LEU N . 31 LEU HB3 . 15728 2 21 3JHNHB . 1 1 32 32 VAL N N 15 . . 1 1 32 32 VAL HB H 1 . 1 . . 0.5 . . . 32 VAL N . 32 VAL HB . 15728 2 22 3JHNHB . 1 1 33 33 PHE N N 15 . . 1 1 33 33 PHE HB2 H 1 . 5 . . 0.5 . . . 33 PHE N . 33 PHE HB2 . 15728 2 23 3JHNHB . 1 1 33 33 PHE N N 15 . . 1 1 33 33 PHE HB3 H 1 . 1 . . 0.5 . . . 33 PHE N . 33 PHE HB3 . 15728 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE _Heteronucl_NOE_list.Entry_ID 15728 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $pH_4.3 _Heteronucl_NOE_list.Spectrometer_frequency_1H 600 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type N15 _Heteronucl_NOE_list.NOE_ref_val 1 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 15 15N-NOE . . . 15728 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 8 8 LEU N N 15 . 1 1 8 8 LEU H H 1 3.47912e-01 1.10931e-02 . . . . . . . . . . 15728 1 2 . 1 1 9 9 THR N N 15 . 1 1 9 9 THR H H 1 5.25544e-01 5.68391e-02 . . . . . . . . . . 15728 1 3 . 1 1 10 10 GLY N N 15 . 1 1 10 10 GLY H H 1 6.32701e-01 2.11385e-02 . . . . . . . . . . 15728 1 4 . 1 1 11 11 GLY N N 15 . 1 1 11 11 GLY H H 1 6.36944e-01 2.27953e-02 . . . . . . . . . . 15728 1 5 . 1 1 12 12 GLU N N 15 . 1 1 12 12 GLU H H 1 6.56452e-01 3.04661e-02 . . . . . . . . . . 15728 1 6 . 1 1 13 13 ILE N N 15 . 1 1 13 13 ILE H H 1 7.32662e-01 2.33691e-02 . . . . . . . . . . 15728 1 7 . 1 1 14 14 VAL N N 15 . 1 1 14 14 VAL H H 1 6.96317e-01 2.19944e-02 . . . . . . . . . . 15728 1 8 . 1 1 15 15 ALA N N 15 . 1 1 15 15 ALA H H 1 7.79082e-01 2.52271e-02 . . . . . . . . . . 15728 1 9 . 1 1 16 16 VAL N N 15 . 1 1 16 16 VAL H H 1 6.89441e-01 3.12464e-02 . . . . . . . . . . 15728 1 10 . 1 1 17 17 ILE N N 15 . 1 1 17 17 ILE H H 1 8.19114e-01 1.02395e-01 . . . . . . . . . . 15728 1 11 . 1 1 18 18 PHE N N 15 . 1 1 18 18 PHE H H 1 6.97914e-01 4.43061e-02 . . . . . . . . . . 15728 1 12 . 1 1 19 19 GLY N N 15 . 1 1 19 19 GLY H H 1 6.95214e-01 3.63499e-02 . . . . . . . . . . 15728 1 13 . 1 1 20 20 LEU N N 15 . 1 1 20 20 LEU H H 1 8.75491e-01 7.88064e-02 . . . . . . . . . . 15728 1 14 . 1 1 21 21 LEU N N 15 . 1 1 21 21 LEU H H 1 8.08992e-01 1.36592e-01 . . . . . . . . . . 15728 1 15 . 1 1 22 22 LEU N N 15 . 1 1 22 22 LEU H H 1 6.88513e-01 2.69831e-02 . . . . . . . . . . 15728 1 16 . 1 1 23 23 GLY N N 15 . 1 1 23 23 GLY H H 1 7.13877e-01 1.39530e-01 . . . . . . . . . . 15728 1 17 . 1 1 24 24 ALA N N 15 . 1 1 24 24 ALA H H 1 8.92299e-01 1.65483e-01 . . . . . . . . . . 15728 1 18 . 1 1 25 25 ALA N N 15 . 1 1 25 25 ALA H H 1 8.12299e-01 1.65483e-01 . . . . . . . . . . 15728 1 19 . 1 1 26 26 LEU N N 15 . 1 1 26 26 LEU H H 1 6.44900e-01 6.85284e-02 . . . . . . . . . . 15728 1 20 . 1 1 27 27 LEU N N 15 . 1 1 27 27 LEU H H 1 6.11716e-01 4.51070e-02 . . . . . . . . . . 15728 1 21 . 1 1 28 28 LEU N N 15 . 1 1 28 28 LEU H H 1 6.58767e-01 3.01689e-02 . . . . . . . . . . 15728 1 22 . 1 1 29 29 GLY N N 15 . 1 1 29 29 GLY H H 1 7.61721e-01 2.75121e-02 . . . . . . . . . . 15728 1 23 . 1 1 30 30 ILE N N 15 . 1 1 30 30 ILE H H 1 7.56383e-01 2.90003e-02 . . . . . . . . . . 15728 1 24 . 1 1 31 31 LEU N N 15 . 1 1 31 31 LEU H H 1 5.91351e-01 2.34102e-02 . . . . . . . . . . 15728 1 25 . 1 1 32 32 VAL N N 15 . 1 1 32 32 VAL H H 1 6.42305e-01 5.27473e-02 . . . . . . . . . . 15728 1 26 . 1 1 33 33 PHE N N 15 . 1 1 33 33 PHE H H 1 7.25317e-01 2.67364e-02 . . . . . . . . . . 15728 1 27 . 1 1 34 34 ARG N N 15 . 1 1 34 34 ARG H H 1 6.53911e-01 2.22313e-02 . . . . . . . . . . 15728 1 28 . 1 1 35 35 SER N N 15 . 1 1 35 35 SER H H 1 4.74033e-01 9.02698e-03 . . . . . . . . . . 15728 1 29 . 1 1 36 36 ARG N N 15 . 1 1 36 36 ARG H H 1 4.06532e-01 9.81500e-03 . . . . . . . . . . 15728 1 30 . 1 1 37 37 ARG N N 15 . 1 1 37 37 ARG H H 1 1.64722e-01 6.22373e-03 . . . . . . . . . . 15728 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_relax _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_relax _Heteronucl_T1_list.Entry_ID 15728 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $pH_4.3 _Heteronucl_T1_list.Spectrometer_frequency_1H 600 _Heteronucl_T1_list.T1_coherence_type N15 _Heteronucl_T1_list.T1_val_units s _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 13 15N-T1 . . . 15728 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 4 4 VAL N N 15 9.56900e-01 6.56000e-03 . . . . . 15728 1 2 . 1 1 5 5 SER N N 15 8.12600e-01 1.22500e-02 . . . . . 15728 1 3 . 1 1 6 6 ARG N N 15 7.56700e-01 1.01600e-02 . . . . . 15728 1 4 . 1 1 7 7 GLY N N 15 7.49500e-01 7.73400e-03 . . . . . 15728 1 5 . 1 1 8 8 LEU N N 15 8.58700e-01 1.72500e-02 . . . . . 15728 1 6 . 1 1 9 9 THR N N 15 1.03500e+00 6.37400e-02 . . . . . 15728 1 7 . 1 1 10 10 GLY N N 15 1.09400e+00 3.98300e-02 . . . . . 15728 1 8 . 1 1 11 11 GLY N N 15 1.14500e+00 3.62400e-02 . . . . . 15728 1 9 . 1 1 12 12 GLU N N 15 1.14700e+00 4.76000e-02 . . . . . 15728 1 10 . 1 1 13 13 ILE N N 15 1.17500e+00 3.71100e-02 . . . . . 15728 1 11 . 1 1 14 14 VAL N N 15 1.29400e+00 3.86200e-02 . . . . . 15728 1 12 . 1 1 15 15 ALA N N 15 1.27900e+00 4.57500e-02 . . . . . 15728 1 13 . 1 1 16 16 VAL N N 15 1.28900e+00 4.00100e-02 . . . . . 15728 1 14 . 1 1 17 17 ILE N N 15 1.25000e+00 1.18000e-01 . . . . . 15728 1 15 . 1 1 18 18 PHE N N 15 1.25400e+00 6.91600e-02 . . . . . 15728 1 16 . 1 1 19 19 GLY N N 15 1.24600e+00 4.06500e-02 . . . . . 15728 1 17 . 1 1 20 20 LEU N N 15 1.22700e+00 1.38600e-01 . . . . . 15728 1 18 . 1 1 21 21 LEU N N 15 1.41000e+00 8.95000e-02 . . . . . 15728 1 19 . 1 1 22 22 LEU N N 15 1.36100e+00 5.01700e-02 . . . . . 15728 1 20 . 1 1 23 23 GLY N N 15 1.26100e+00 2.01700e-01 . . . . . 15728 1 21 . 1 1 24 24 ALA N N 15 1.40100e+00 2.01700e-01 . . . . . 15728 1 22 . 1 1 25 25 ALA N N 15 1.30100e+00 2.01700e-01 . . . . . 15728 1 23 . 1 1 26 26 LEU N N 15 1.20900e+00 7.42500e-02 . . . . . 15728 1 24 . 1 1 27 27 LEU N N 15 1.30100e+00 8.98200e-02 . . . . . 15728 1 25 . 1 1 28 28 LEU N N 15 1.24900e+00 4.98200e-02 . . . . . 15728 1 26 . 1 1 29 29 GLY N N 15 1.27300e+00 4.27800e-02 . . . . . 15728 1 27 . 1 1 30 30 ILE N N 15 1.19900e+00 3.07700e-02 . . . . . 15728 1 28 . 1 1 31 31 LEU N N 15 1.10200e+00 3.63600e-02 . . . . . 15728 1 29 . 1 1 32 32 VAL N N 15 1.15700e+00 5.46400e-02 . . . . . 15728 1 30 . 1 1 33 33 PHE N N 15 1.13100e+00 4.13800e-02 . . . . . 15728 1 31 . 1 1 34 34 ARG N N 15 1.00900e+00 2.38900e-02 . . . . . 15728 1 32 . 1 1 35 35 SER N N 15 9.02600e-01 1.29200e-02 . . . . . 15728 1 33 . 1 1 36 36 ARG N N 15 8.12700e-01 1.43300e-02 . . . . . 15728 1 34 . 1 1 37 37 ARG N N 15 7.05900e-01 5.54600e-03 . . . . . 15728 1 35 . 1 1 38 38 ALA N N 15 9.53600e-01 4.38400e-03 . . . . . 15728 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_relax _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_relax _Heteronucl_T2_list.Entry_ID 15728 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $pH_4.3 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 600 _Heteronucl_T2_list.T2_coherence_type cpmg _Heteronucl_T2_list.T2_val_units s _Heteronucl_T2_list.Rex_units 1/s _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 14 15N-T2 . . . 15728 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 4 4 VAL N N 15 4.30300e-01 3.30400e-03 . . . . . . . 15728 1 2 . 1 1 5 5 SER N N 15 3.21800e-01 1.52800e-03 . . . . . . . 15728 1 3 . 1 1 6 6 ARG N N 15 2.28400e-01 1.85600e-03 . . . . . . . 15728 1 4 . 1 1 7 7 GLY N N 15 1.62400e-01 8.38600e-04 . . . . . . . 15728 1 5 . 1 1 8 8 LEU N N 15 9.35800e-02 9.21600e-04 . . . . . . . 15728 1 6 . 1 1 9 9 THR N N 15 6.46500e-02 3.93200e-03 . . . . . . . 15728 1 7 . 1 1 10 10 GLY N N 15 5.22300e-02 9.80100e-04 . . . . . . . 15728 1 8 . 1 1 11 11 GLY N N 15 4.86400e-02 9.77200e-04 . . . . . . . 15728 1 9 . 1 1 12 12 GLU N N 15 5.12000e-02 1.23200e-03 . . . . . . . 15728 1 10 . 1 1 13 13 ILE N N 15 4.99100e-02 1.59000e-03 . . . . . . . 15728 1 11 . 1 1 14 14 VAL N N 15 5.33100e-02 3.64400e-03 . . . . . . . 15728 1 12 . 1 1 15 15 ALA N N 15 4.58900e-02 2.06300e-03 . . . . . . . 15728 1 13 . 1 1 16 16 VAL N N 15 4.71600e-02 3.00300e-03 . . . . . . . 15728 1 14 . 1 1 18 18 PHE N N 15 4.52400e-02 4.26500e-03 . . . . . . . 15728 1 15 . 1 1 19 19 GLY N N 15 4.38600e-02 2.43200e-03 . . . . . . . 15728 1 16 . 1 1 20 20 LEU N N 15 3.52500e-02 1.75800e-02 . . . . . . . 15728 1 17 . 1 1 21 21 LEU N N 15 7.00600e-02 1.07400e-02 . . . . . . . 15728 1 18 . 1 1 22 22 LEU N N 15 4.35900e-02 2.77300e-03 . . . . . . . 15728 1 19 . 1 1 23 23 GLY N N 15 6.39800e-02 5.33800e-02 . . . . . . . 15728 1 20 . 1 1 24 24 ALA N N 15 4.39800e-02 5.33800e-02 . . . . . . . 15728 1 21 . 1 1 25 25 ALA N N 15 3.39800e-02 5.33800e-02 . . . . . . . 15728 1 22 . 1 1 26 26 LEU N N 15 6.21400e-02 1.17400e-02 . . . . . . . 15728 1 23 . 1 1 27 27 LEU N N 15 7.05700e-02 8.98800e-03 . . . . . . . 15728 1 24 . 1 1 28 28 LEU N N 15 4.72200e-02 1.82800e-03 . . . . . . . 15728 1 25 . 1 1 29 29 GLY N N 15 4.87300e-02 1.45000e-03 . . . . . . . 15728 1 26 . 1 1 30 30 ILE N N 15 4.65800e-02 2.12300e-03 . . . . . . . 15728 1 27 . 1 1 31 31 LEU N N 15 7.38700e-02 6.31100e-03 . . . . . . . 15728 1 28 . 1 1 32 32 VAL N N 15 5.36000e-02 5.82000e-03 . . . . . . . 15728 1 29 . 1 1 33 33 PHE N N 15 4.59200e-02 2.22300e-03 . . . . . . . 15728 1 30 . 1 1 34 34 ARG N N 15 5.49300e-02 8.96800e-04 . . . . . . . 15728 1 31 . 1 1 35 35 SER N N 15 6.75900e-02 4.07800e-04 . . . . . . . 15728 1 32 . 1 1 36 36 ARG N N 15 8.73300e-02 6.67600e-04 . . . . . . . 15728 1 33 . 1 1 37 37 ARG N N 15 1.72800e-01 1.80400e-03 . . . . . . . 15728 1 34 . 1 1 38 38 ALA N N 15 4.33100e-01 2.44900e-03 . . . . . . . 15728 1 stop_ save_ ####################### # pH titration data # ####################### save_pH_titration_list_1 _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pH_titration_list_1 _PH_titration_list.Entry_ID 15728 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $pH_4.3 _PH_titration_list.Expt_observed_param 'chemical shift' _PH_titration_list.Details ; pKa hill coef 544 THR 5.14 1.55 547 GLU 5.20 1.55 ; _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 '2D 1H-15N HSQC' . . . 15728 1 16 '2D 1H-15N HSQC' . . . 15728 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 . 1 1 . 9 THR . . . . . . . . 1 1 . 9 THR . . . . . . . 1.55 . . . . . 5.14 . . . 15728 1 2 . 1 1 . 12 THR . . . . . . . . 1 1 . 12 THR . . . . . . . 1.55 . . . . . 5.20 . . . 15728 1 stop_ save_ save_pH_parameter_list_1 _PH_param_list.Sf_category pH_param_list _PH_param_list.Sf_framecode pH_parameter_list_1 _PH_param_list.Entry_ID 15728 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pH_titration_list_1 _PH_param_list.Observed_NMR_param 'chemical shift' _PH_param_list.Details ; 1H pH 547 GLU 7.988245 6.3 7.972079 5.9 7.962130 5.7 7.949694 5.55 7.923578 5.4 7.906168 5.25 7.883783 5.1 7.865129 4.95 7.840257 4.7 7.809166 4.5 7.809166 4.2 544 THR 8.902080 6.3 8.857987 5.9 8.829954 5.7 8.750954 5.55 8.677050 5.4 8.619621 5.25 8.532793 5.1 8.448277 4.95 8.344866 4.7 8.198627 4.5 8.196538 4.2 ; _PH_param_list.Text_data_format . _PH_param_list.Text_data . loop_ _PH_param.ID _PH_param.PH_titr_result_ID _PH_param.PH_val _PH_param.PH_val_err _PH_param.Observed_NMR_param_val _PH_param.Observed_NMR_param_val_err _PH_param.Entry_ID _PH_param.PH_param_list_ID 2 . 7.809166 4.2 . . 15728 1 2 . 7.840257 4.7 . . 15728 1 2 . 7.809166 4.5 . . 15728 1 2 . 7.883783 5.1 . . 15728 1 2 . 7.865129 4.95 . . 15728 1 2 . 7.923578 5.4 . . 15728 1 2 . 7.906168 5.25 . . 15728 1 2 . 7.962130 5.7 . . 15728 1 2 . 7.949694 5.55 . . 15728 1 2 . 7.988245 6.3 . . 15728 1 2 . 7.972079 5.9 . . 15728 1 3 . 8.198627 4.5 . . 15728 1 3 . 8.196538 4.2 . . 15728 1 3 . 8.448277 4.95 . . 15728 1 3 . 8.344866 4.7 . . 15728 1 3 . 8.619621 5.25 . . 15728 1 3 . 8.532793 5.1 . . 15728 1 3 . 8.750954 5.55 . . 15728 1 3 . 8.677050 5.4 . . 15728 1 3 . 8.857987 5.9 . . 15728 1 3 . 8.829954 5.7 . . 15728 1 3 . 8.902080 6.3 . . 15728 1 stop_ save_