data_15691 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15691 _Entry.Title ; Structure of the DBD domain of E. coli antitoxin RelB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-03-23 _Entry.Accession_date 2008-03-23 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Guang-Yao Li . . . 15691 2 Yonglong Zhang . . . 15691 3 Masayori Inouye . . . 15691 4 Mitsuhiko Ikura . . . 15691 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ikura group; OCI' . 15691 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15691 RDCs 1 15691 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 52 15691 '1H chemical shifts' 362 15691 'residual dipolar couplings' 42 15691 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 . . 2010-06-02 2008-03-23 update BMRB 'edit assembly name' 15691 1 . . 2008-06-27 2008-03-23 original author 'original release' 15691 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K29 'BMRB Entry Tracking System' 15691 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 15691 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18501926 _Citation.Full_citation . _Citation.Title 'Structural mechanism of transcriptional autorepression of the Escherichia coli RelB/RelE antitoxin/toxin module' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 380 _Citation.Journal_issue 1 _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 107 _Citation.Page_last 119 _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 Guang-Yao Li . . . 15691 1 2 Yonglong Zhang . . . 15691 1 3 Masayori Inouye . . . 15691 1 4 Mitsuhiko Ikura . . . 15691 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antitoxin 15691 1 'cooperative binding' 15691 1 RelB 15691 1 RHH 15691 1 'transcriptional repressor' 15691 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15691 _Assembly.ID 1 _Assembly.Name RelB _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $RelB A . yes native no no . . . 15691 1 2 entity_2 1 $RelB B . yes native no no . . . 15691 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RelB _Entity.Sf_category entity _Entity.Sf_framecode RelB _Entity.Entry_ID 15691 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RelB _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 ; GSHMGSINLRIDDELKARSY AALEKMGVTPSEALRLMLEY IADNERLPFKQTL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-3 represent a non-native affinity tag. This is a DNA binding domain of a antitoxin protein. ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'DNA binding domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5993.9 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'It is the N-terminal 1-50 residues from a 79 residues full-length protein.' _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 2K29 . "Structure Of The Dbd Domain Of E. Coli Antitoxin Relb" . . . . . 100.00 53 100.00 100.00 2.50e-29 . . . . 15691 1 2 no PDB 4FXE . "Crystal Structure Of The Intact E. Coli Relbe Toxin-Antitoxin Complex" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 3 no DBJ BAA15263 . "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor [Escherichia coli str. K12 substr." . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 4 no DBJ BAI25453 . "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system/transcriptional repressor [Escherichia coli O26:H11 str. 11368]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 5 no DBJ BAJ43364 . "bifunctional antitoxin/transcriptional repressorRelB [Escherichia coli DH1]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 6 no DBJ BAN94923 . "antitoxin/transcriptional repressor [Plautia stali symbiont]" . . . . . 94.34 79 98.00 100.00 1.25e-25 . . . . 15691 1 7 no EMBL CAA26250 . "unnamed protein product [Escherichia coli]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 8 no EMBL CAQ98463 . "bifunctional antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor; Qin prophage [Escherichia coli IA" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 9 no EMBL CBG34538 . "antitoxin of the RelE-RelB toxin-antitoxin system and transcriptional repressor of relBEF [Escherichia coli 042]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 10 no EMBL CBK86917 . "addiction module antitoxin, RelB/DinJ family [Enterobacter cloacae subsp. cloacae NCTC 9394]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 11 no EMBL CCF87937 . "Negative regulator of translation [Salmonella enterica subsp. enterica serovar Senftenberg str. SS209]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 12 no GB AAC74637 . "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 13 no GB AAN43138 . "negative regulator of translation [Shigella flexneri 2a str. 301]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 14 no GB AAP17029 . "negative regulator of translation [Shigella flexneri 2a str. 2457T]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 15 no GB AAS76441 . "translation negative regulator [Salmonella enterica subsp. enterica serovar Choleraesuis str. SC-B67]" . . . . . 94.34 79 100.00 100.00 2.19e-26 . . . . 15691 1 16 no GB ABF03723 . "negative regulator of translation [Shigella flexneri 5 str. 8401]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 17 no REF NP_416082 . "antitoxin of the RelE-RelB toxin-antitoxin syste; transcriptional repressor [Escherichia coli str. K-12 substr. MG1655]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 18 no REF NP_707431 . "bifunctional antitoxin/transcriptional repressor RelB [Shigella flexneri 2a str. 301]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 19 no REF WP_000534857 . "MULTISPECIES: transcriptional regulator [Enterobacteriaceae]" . . . . . 94.34 79 100.00 100.00 2.19e-26 . . . . 15691 1 20 no REF WP_000534858 . "MULTISPECIES: antitoxin RelB [Proteobacteria]" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 21 no REF WP_001408098 . "antitoxin RelB [Escherichia coli]" . . . . . 94.34 79 98.00 98.00 1.86e-25 . . . . 15691 1 22 no SP P0C079 . "RecName: Full=Antitoxin RelB" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 23 no SP P0C080 . "RecName: Full=Antitoxin RelB" . . . . . 94.34 79 100.00 100.00 2.41e-26 . . . . 15691 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Antitoxin 15691 1 'Stress response' 15691 1 'Transcriptional repressor' 15691 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -2 GLY . 15691 1 2 -1 SER . 15691 1 3 0 HIS . 15691 1 4 1 MET . 15691 1 5 2 GLY . 15691 1 6 3 SER . 15691 1 7 4 ILE . 15691 1 8 5 ASN . 15691 1 9 6 LEU . 15691 1 10 7 ARG . 15691 1 11 8 ILE . 15691 1 12 9 ASP . 15691 1 13 10 ASP . 15691 1 14 11 GLU . 15691 1 15 12 LEU . 15691 1 16 13 LYS . 15691 1 17 14 ALA . 15691 1 18 15 ARG . 15691 1 19 16 SER . 15691 1 20 17 TYR . 15691 1 21 18 ALA . 15691 1 22 19 ALA . 15691 1 23 20 LEU . 15691 1 24 21 GLU . 15691 1 25 22 LYS . 15691 1 26 23 MET . 15691 1 27 24 GLY . 15691 1 28 25 VAL . 15691 1 29 26 THR . 15691 1 30 27 PRO . 15691 1 31 28 SER . 15691 1 32 29 GLU . 15691 1 33 30 ALA . 15691 1 34 31 LEU . 15691 1 35 32 ARG . 15691 1 36 33 LEU . 15691 1 37 34 MET . 15691 1 38 35 LEU . 15691 1 39 36 GLU . 15691 1 40 37 TYR . 15691 1 41 38 ILE . 15691 1 42 39 ALA . 15691 1 43 40 ASP . 15691 1 44 41 ASN . 15691 1 45 42 GLU . 15691 1 46 43 ARG . 15691 1 47 44 LEU . 15691 1 48 45 PRO . 15691 1 49 46 PHE . 15691 1 50 47 LYS . 15691 1 51 48 GLN . 15691 1 52 49 THR . 15691 1 53 50 LEU . 15691 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 15691 1 . SER 2 2 15691 1 . HIS 3 3 15691 1 . MET 4 4 15691 1 . GLY 5 5 15691 1 . SER 6 6 15691 1 . ILE 7 7 15691 1 . ASN 8 8 15691 1 . LEU 9 9 15691 1 . ARG 10 10 15691 1 . ILE 11 11 15691 1 . ASP 12 12 15691 1 . ASP 13 13 15691 1 . GLU 14 14 15691 1 . LEU 15 15 15691 1 . LYS 16 16 15691 1 . ALA 17 17 15691 1 . ARG 18 18 15691 1 . SER 19 19 15691 1 . TYR 20 20 15691 1 . ALA 21 21 15691 1 . ALA 22 22 15691 1 . LEU 23 23 15691 1 . GLU 24 24 15691 1 . LYS 25 25 15691 1 . MET 26 26 15691 1 . GLY 27 27 15691 1 . VAL 28 28 15691 1 . THR 29 29 15691 1 . PRO 30 30 15691 1 . SER 31 31 15691 1 . GLU 32 32 15691 1 . ALA 33 33 15691 1 . LEU 34 34 15691 1 . ARG 35 35 15691 1 . LEU 36 36 15691 1 . MET 37 37 15691 1 . LEU 38 38 15691 1 . GLU 39 39 15691 1 . TYR 40 40 15691 1 . ILE 41 41 15691 1 . ALA 42 42 15691 1 . ASP 43 43 15691 1 . ASN 44 44 15691 1 . GLU 45 45 15691 1 . ARG 46 46 15691 1 . LEU 47 47 15691 1 . PRO 48 48 15691 1 . PHE 49 49 15691 1 . LYS 50 50 15691 1 . GLN 51 51 15691 1 . THR 52 52 15691 1 . LEU 53 53 15691 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 15691 _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 $RelB . 562 organism . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 15691 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 15691 _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 $RelB . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET28a . . . . . . 15691 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15691 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 RelBN '[U-100% 13C; U-100% 15N]' . . 1 $RelB . . 0.5-1.0 . . mM . . . . 15691 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15691 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15691 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 15691 1 5 'sodium azide' 'natural abundance' . . . . . . 1 . . uM . . . . 15691 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15691 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 3 _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 RelBN '[U-100% 13C; U-100% 15N]' . . 1 $RelB . . 0.5-1.0 . . mM . . . . 15691 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 15691 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 15691 2 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 15691 2 5 'sodium azide' 'natural abundance' . . . . . . 1 . . uM . . . . 15691 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 15691 _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 'ionic strength' 0.12 . M 15691 1 pH 7.0 . pH 15691 1 pressure 1 . atm 15691 1 temperature 303 . K 15691 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15691 _Software.ID 1 _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' . . 15691 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15691 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15691 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 15691 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15691 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 15691 _Software.ID 3 _Software.Name VNMR _Software.Version 6.1C _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 15691 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15691 3 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 15691 _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 15691 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15691 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15691 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15691 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 15691 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 15691 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using a combination of NOE and residual dipolar coupling data.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 5 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 7 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15691 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 15691 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.251449530 . . . . . . . . . 15691 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15691 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 15691 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15691 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 9 '3D 1H-15N NOESY' . . . 15691 1 10 '3D 1H-13C NOESY' . . . 15691 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 4 $XEASY . . 15691 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 3 3 HIS H H 1 8.758 0.001 . 1 . . . . 0 HIS H . 15691 1 2 . 1 1 3 3 HIS HA H 1 4.741 0.000 . 1 . . . . 0 HIS HA . 15691 1 3 . 1 1 3 3 HIS N N 15 121.934 0.000 . 1 . . . . 0 HIS N . 15691 1 4 . 1 1 4 4 MET H H 1 8.397 0.003 . 1 . . . . 1 MET H . 15691 1 5 . 1 1 4 4 MET HA H 1 4.696 0.000 . 1 . . . . 1 MET HA . 15691 1 6 . 1 1 4 4 MET HB2 H 1 1.883 0.000 . 2 . . . . 1 MET HB2 . 15691 1 7 . 1 1 4 4 MET HB3 H 1 1.969 0.000 . 2 . . . . 1 MET HB3 . 15691 1 8 . 1 1 4 4 MET HE1 H 1 1.963 0.000 . 1 . . . . 1 MET QE . 15691 1 9 . 1 1 4 4 MET HE2 H 1 1.963 0.000 . 1 . . . . 1 MET QE . 15691 1 10 . 1 1 4 4 MET HE3 H 1 1.963 0.000 . 1 . . . . 1 MET QE . 15691 1 11 . 1 1 4 4 MET HG2 H 1 2.470 0.000 . 2 . . . . 1 MET HG2 . 15691 1 12 . 1 1 4 4 MET HG3 H 1 2.540 0.000 . 2 . . . . 1 MET HG3 . 15691 1 13 . 1 1 4 4 MET N N 15 122.770 0.000 . 1 . . . . 1 MET N . 15691 1 14 . 1 1 5 5 GLY H H 1 8.358 0.002 . 1 . . . . 2 GLY H . 15691 1 15 . 1 1 5 5 GLY HA2 H 1 3.924 0.000 . 2 . . . . 2 GLY HA2 . 15691 1 16 . 1 1 5 5 GLY HA3 H 1 4.382 0.000 . 2 . . . . 2 GLY HA3 . 15691 1 17 . 1 1 5 5 GLY N N 15 112.737 0.000 . 1 . . . . 2 GLY N . 15691 1 18 . 1 1 6 6 SER H H 1 8.406 0.004 . 1 . . . . 3 SER H . 15691 1 19 . 1 1 6 6 SER HA H 1 5.319 0.010 . 1 . . . . 3 SER HA . 15691 1 20 . 1 1 6 6 SER HB2 H 1 3.714 0.001 . 2 . . . . 3 SER HB2 . 15691 1 21 . 1 1 6 6 SER HB3 H 1 3.652 0.000 . 2 . . . . 3 SER HB3 . 15691 1 22 . 1 1 6 6 SER N N 15 114.285 0.000 . 1 . . . . 3 SER N . 15691 1 23 . 1 1 7 7 ILE H H 1 8.900 0.004 . 1 . . . . 4 ILE H . 15691 1 24 . 1 1 7 7 ILE HA H 1 4.453 0.000 . 1 . . . . 4 ILE HA . 15691 1 25 . 1 1 7 7 ILE HB H 1 1.732 0.008 . 1 . . . . 4 ILE HB . 15691 1 26 . 1 1 7 7 ILE HD11 H 1 0.848 0.000 . 1 . . . . 4 ILE QD1 . 15691 1 27 . 1 1 7 7 ILE HD12 H 1 0.848 0.000 . 1 . . . . 4 ILE QD1 . 15691 1 28 . 1 1 7 7 ILE HD13 H 1 0.848 0.000 . 1 . . . . 4 ILE QD1 . 15691 1 29 . 1 1 7 7 ILE HG12 H 1 1.063 0.003 . 2 . . . . 4 ILE HG12 . 15691 1 30 . 1 1 7 7 ILE HG13 H 1 1.467 0.007 . 2 . . . . 4 ILE HG13 . 15691 1 31 . 1 1 7 7 ILE HG21 H 1 0.880 0.008 . 1 . . . . 4 ILE QG2 . 15691 1 32 . 1 1 7 7 ILE HG22 H 1 0.880 0.008 . 1 . . . . 4 ILE QG2 . 15691 1 33 . 1 1 7 7 ILE HG23 H 1 0.880 0.008 . 1 . . . . 4 ILE QG2 . 15691 1 34 . 1 1 7 7 ILE N N 15 121.176 0.000 . 1 . . . . 4 ILE N . 15691 1 35 . 1 1 8 8 ASN H H 1 8.463 0.004 . 1 . . . . 5 ASN H . 15691 1 36 . 1 1 8 8 ASN HA H 1 5.644 0.003 . 1 . . . . 5 ASN HA . 15691 1 37 . 1 1 8 8 ASN HB2 H 1 2.613 0.004 . 2 . . . . 5 ASN QB . 15691 1 38 . 1 1 8 8 ASN HB3 H 1 2.613 0.004 . 2 . . . . 5 ASN QB . 15691 1 39 . 1 1 8 8 ASN HD21 H 1 7.542 0.003 . 2 . . . . 5 ASN HD21 . 15691 1 40 . 1 1 8 8 ASN HD22 H 1 6.819 0.003 . 2 . . . . 5 ASN HD22 . 15691 1 41 . 1 1 8 8 ASN N N 15 123.286 0.000 . 1 . . . . 5 ASN N . 15691 1 42 . 1 1 8 8 ASN ND2 N 15 112.831 0.000 . 1 . . . . 5 ASN ND2 . 15691 1 43 . 1 1 9 9 LEU H H 1 8.702 0.005 . 1 . . . . 6 LEU H . 15691 1 44 . 1 1 9 9 LEU HA H 1 4.724 0.008 . 1 . . . . 6 LEU HA . 15691 1 45 . 1 1 9 9 LEU HB2 H 1 1.499 0.000 . 2 . . . . 6 LEU HB2 . 15691 1 46 . 1 1 9 9 LEU HB3 H 1 1.419 0.000 . 2 . . . . 6 LEU HB3 . 15691 1 47 . 1 1 9 9 LEU HD11 H 1 0.878 0.005 . 2 . . . . 6 LEU QD1 . 15691 1 48 . 1 1 9 9 LEU HD12 H 1 0.878 0.005 . 2 . . . . 6 LEU QD1 . 15691 1 49 . 1 1 9 9 LEU HD13 H 1 0.878 0.005 . 2 . . . . 6 LEU QD1 . 15691 1 50 . 1 1 9 9 LEU HD21 H 1 0.854 0.000 . 2 . . . . 6 LEU QD2 . 15691 1 51 . 1 1 9 9 LEU HD22 H 1 0.854 0.000 . 2 . . . . 6 LEU QD2 . 15691 1 52 . 1 1 9 9 LEU HD23 H 1 0.854 0.000 . 2 . . . . 6 LEU QD2 . 15691 1 53 . 1 1 9 9 LEU HG H 1 1.575 0.000 . 1 . . . . 6 LEU HG . 15691 1 54 . 1 1 9 9 LEU N N 15 124.526 0.000 . 1 . . . . 6 LEU N . 15691 1 55 . 1 1 10 10 ARG H H 1 8.392 0.001 . 1 . . . . 7 ARG H . 15691 1 56 . 1 1 10 10 ARG HA H 1 4.959 0.003 . 1 . . . . 7 ARG HA . 15691 1 57 . 1 1 10 10 ARG HB2 H 1 1.685 0.000 . 2 . . . . 7 ARG QB . 15691 1 58 . 1 1 10 10 ARG HB3 H 1 1.685 0.000 . 2 . . . . 7 ARG QB . 15691 1 59 . 1 1 10 10 ARG HD2 H 1 3.155 0.000 . 2 . . . . 7 ARG QD . 15691 1 60 . 1 1 10 10 ARG HD3 H 1 3.155 0.000 . 2 . . . . 7 ARG QD . 15691 1 61 . 1 1 10 10 ARG HG2 H 1 1.505 0.000 . 2 . . . . 7 ARG QG . 15691 1 62 . 1 1 10 10 ARG HG3 H 1 1.505 0.000 . 2 . . . . 7 ARG QG . 15691 1 63 . 1 1 10 10 ARG N N 15 122.536 0.000 . 1 . . . . 7 ARG N . 15691 1 64 . 1 1 11 11 ILE H H 1 8.185 0.004 . 1 . . . . 8 ILE H . 15691 1 65 . 1 1 11 11 ILE HA H 1 4.451 0.001 . 1 . . . . 8 ILE HA . 15691 1 66 . 1 1 11 11 ILE HB H 1 1.664 0.000 . 1 . . . . 8 ILE HB . 15691 1 67 . 1 1 11 11 ILE HD11 H 1 0.739 0.000 . 1 . . . . 8 ILE QD1 . 15691 1 68 . 1 1 11 11 ILE HD12 H 1 0.739 0.000 . 1 . . . . 8 ILE QD1 . 15691 1 69 . 1 1 11 11 ILE HD13 H 1 0.739 0.000 . 1 . . . . 8 ILE QD1 . 15691 1 70 . 1 1 11 11 ILE HG12 H 1 1.141 0.004 . 2 . . . . 8 ILE HG12 . 15691 1 71 . 1 1 11 11 ILE HG13 H 1 1.465 0.000 . 2 . . . . 8 ILE HG13 . 15691 1 72 . 1 1 11 11 ILE HG21 H 1 0.760 0.000 . 1 . . . . 8 ILE QG2 . 15691 1 73 . 1 1 11 11 ILE HG22 H 1 0.760 0.000 . 1 . . . . 8 ILE QG2 . 15691 1 74 . 1 1 11 11 ILE HG23 H 1 0.760 0.000 . 1 . . . . 8 ILE QG2 . 15691 1 75 . 1 1 11 11 ILE N N 15 120.379 0.000 . 1 . . . . 8 ILE N . 15691 1 76 . 1 1 12 12 ASP H H 1 8.770 0.001 . 1 . . . . 9 ASP H . 15691 1 77 . 1 1 12 12 ASP HA H 1 4.665 0.011 . 1 . . . . 9 ASP HA . 15691 1 78 . 1 1 12 12 ASP HB2 H 1 2.726 0.000 . 2 . . . . 9 ASP HB2 . 15691 1 79 . 1 1 12 12 ASP HB3 H 1 2.641 0.000 . 2 . . . . 9 ASP HB3 . 15691 1 80 . 1 1 12 12 ASP N N 15 127.483 0.000 . 1 . . . . 9 ASP N . 15691 1 81 . 1 1 13 13 ASP H H 1 8.900 0.003 . 1 . . . . 10 ASP H . 15691 1 82 . 1 1 13 13 ASP HA H 1 4.327 0.001 . 1 . . . . 10 ASP HA . 15691 1 83 . 1 1 13 13 ASP HB2 H 1 2.670 0.000 . 2 . . . . 10 ASP HB2 . 15691 1 84 . 1 1 13 13 ASP HB3 H 1 2.629 0.000 . 2 . . . . 10 ASP HB3 . 15691 1 85 . 1 1 13 13 ASP N N 15 125.578 0.000 . 1 . . . . 10 ASP N . 15691 1 86 . 1 1 14 14 GLU H H 1 8.683 0.002 . 1 . . . . 11 GLU H . 15691 1 87 . 1 1 14 14 GLU HA H 1 4.163 0.000 . 1 . . . . 11 GLU HA . 15691 1 88 . 1 1 14 14 GLU HB2 H 1 2.105 0.002 . 2 . . . . 11 GLU QB . 15691 1 89 . 1 1 14 14 GLU HB3 H 1 2.105 0.002 . 2 . . . . 11 GLU QB . 15691 1 90 . 1 1 14 14 GLU HG2 H 1 2.311 0.000 . 2 . . . . 11 GLU HG2 . 15691 1 91 . 1 1 14 14 GLU HG3 H 1 2.406 0.000 . 2 . . . . 11 GLU HG3 . 15691 1 92 . 1 1 14 14 GLU N N 15 121.786 0.000 . 1 . . . . 11 GLU N . 15691 1 93 . 1 1 15 15 LEU H H 1 7.804 0.003 . 1 . . . . 12 LEU H . 15691 1 94 . 1 1 15 15 LEU HA H 1 4.198 0.000 . 1 . . . . 12 LEU HA . 15691 1 95 . 1 1 15 15 LEU HB2 H 1 1.720 0.002 . 2 . . . . 12 LEU HB2 . 15691 1 96 . 1 1 15 15 LEU HB3 H 1 1.900 0.004 . 2 . . . . 12 LEU HB3 . 15691 1 97 . 1 1 15 15 LEU HD11 H 1 0.873 0.003 . 2 . . . . 12 LEU QD1 . 15691 1 98 . 1 1 15 15 LEU HD12 H 1 0.873 0.003 . 2 . . . . 12 LEU QD1 . 15691 1 99 . 1 1 15 15 LEU HD13 H 1 0.873 0.003 . 2 . . . . 12 LEU QD1 . 15691 1 100 . 1 1 15 15 LEU HD21 H 1 1.146 0.000 . 2 . . . . 12 LEU QD2 . 15691 1 101 . 1 1 15 15 LEU HD22 H 1 1.146 0.000 . 2 . . . . 12 LEU QD2 . 15691 1 102 . 1 1 15 15 LEU HD23 H 1 1.146 0.000 . 2 . . . . 12 LEU QD2 . 15691 1 103 . 1 1 15 15 LEU HG H 1 1.374 0.000 . 1 . . . . 12 LEU HG . 15691 1 104 . 1 1 15 15 LEU N N 15 121.926 0.000 . 1 . . . . 12 LEU N . 15691 1 105 . 1 1 16 16 LYS H H 1 8.543 0.005 . 1 . . . . 13 LYS H . 15691 1 106 . 1 1 16 16 LYS HA H 1 3.417 0.001 . 1 . . . . 13 LYS HA . 15691 1 107 . 1 1 16 16 LYS HB2 H 1 1.539 0.000 . 2 . . . . 13 LYS HB2 . 15691 1 108 . 1 1 16 16 LYS HB3 H 1 1.786 0.002 . 2 . . . . 13 LYS HB3 . 15691 1 109 . 1 1 16 16 LYS HD2 H 1 1.344 0.000 . 2 . . . . 13 LYS QD . 15691 1 110 . 1 1 16 16 LYS HD3 H 1 1.344 0.000 . 2 . . . . 13 LYS QD . 15691 1 111 . 1 1 16 16 LYS HE2 H 1 2.641 0.000 . 2 . . . . 13 LYS HE2 . 15691 1 112 . 1 1 16 16 LYS HG2 H 1 0.505 0.000 . 2 . . . . 13 LYS QG . 15691 1 113 . 1 1 16 16 LYS HG3 H 1 0.505 0.000 . 2 . . . . 13 LYS QG . 15691 1 114 . 1 1 16 16 LYS N N 15 122.348 0.000 . 1 . . . . 13 LYS N . 15691 1 115 . 1 1 17 17 ALA H H 1 7.880 0.004 . 1 . . . . 14 ALA H . 15691 1 116 . 1 1 17 17 ALA HA H 1 4.008 0.001 . 1 . . . . 14 ALA HA . 15691 1 117 . 1 1 17 17 ALA HB1 H 1 1.508 0.000 . 1 . . . . 14 ALA QB . 15691 1 118 . 1 1 17 17 ALA HB2 H 1 1.508 0.000 . 1 . . . . 14 ALA QB . 15691 1 119 . 1 1 17 17 ALA HB3 H 1 1.508 0.000 . 1 . . . . 14 ALA QB . 15691 1 120 . 1 1 17 17 ALA N N 15 118.879 0.000 . 1 . . . . 14 ALA N . 15691 1 121 . 1 1 18 18 ARG H H 1 8.171 0.005 . 1 . . . . 15 ARG H . 15691 1 122 . 1 1 18 18 ARG HA H 1 4.222 0.000 . 1 . . . . 15 ARG HA . 15691 1 123 . 1 1 18 18 ARG HB2 H 1 1.883 0.002 . 2 . . . . 15 ARG QB . 15691 1 124 . 1 1 18 18 ARG HB3 H 1 1.883 0.002 . 2 . . . . 15 ARG QB . 15691 1 125 . 1 1 18 18 ARG HD2 H 1 3.183 0.000 . 2 . . . . 15 ARG HD2 . 15691 1 126 . 1 1 18 18 ARG HD3 H 1 3.345 0.000 . 2 . . . . 15 ARG HD3 . 15691 1 127 . 1 1 18 18 ARG HG2 H 1 1.718 0.002 . 2 . . . . 15 ARG HG2 . 15691 1 128 . 1 1 18 18 ARG N N 15 116.863 0.000 . 1 . . . . 15 ARG N . 15691 1 129 . 1 1 19 19 SER H H 1 8.979 0.003 . 1 . . . . 16 SER H . 15691 1 130 . 1 1 19 19 SER HA H 1 4.024 0.000 . 1 . . . . 16 SER HA . 15691 1 131 . 1 1 19 19 SER HB2 H 1 4.017 0.004 . 2 . . . . 16 SER HB2 . 15691 1 132 . 1 1 19 19 SER HB3 H 1 3.813 0.005 . 2 . . . . 16 SER HB3 . 15691 1 133 . 1 1 19 19 SER N N 15 116.816 0.000 . 1 . . . . 16 SER N . 15691 1 134 . 1 1 20 20 TYR H H 1 9.355 0.005 . 1 . . . . 17 TYR H . 15691 1 135 . 1 1 20 20 TYR HA H 1 4.373 0.003 . 1 . . . . 17 TYR HA . 15691 1 136 . 1 1 20 20 TYR HB2 H 1 2.966 0.000 . 2 . . . . 17 TYR HB2 . 15691 1 137 . 1 1 20 20 TYR HB3 H 1 3.547 0.001 . 2 . . . . 17 TYR HB3 . 15691 1 138 . 1 1 20 20 TYR HD1 H 1 7.239 0.002 . 3 . . . . 17 TYR QD . 15691 1 139 . 1 1 20 20 TYR HD2 H 1 7.239 0.002 . 3 . . . . 17 TYR QD . 15691 1 140 . 1 1 20 20 TYR HE1 H 1 6.637 0.000 . 3 . . . . 17 TYR QE . 15691 1 141 . 1 1 20 20 TYR HE2 H 1 6.637 0.000 . 3 . . . . 17 TYR QE . 15691 1 142 . 1 1 20 20 TYR N N 15 125.948 0.000 . 1 . . . . 17 TYR N . 15691 1 143 . 1 1 21 21 ALA H H 1 7.764 0.004 . 1 . . . . 18 ALA H . 15691 1 144 . 1 1 21 21 ALA HA H 1 4.339 0.009 . 1 . . . . 18 ALA HA . 15691 1 145 . 1 1 21 21 ALA HB1 H 1 1.567 0.001 . 1 . . . . 18 ALA QB . 15691 1 146 . 1 1 21 21 ALA HB2 H 1 1.567 0.001 . 1 . . . . 18 ALA QB . 15691 1 147 . 1 1 21 21 ALA HB3 H 1 1.567 0.001 . 1 . . . . 18 ALA QB . 15691 1 148 . 1 1 21 21 ALA N N 15 122.114 0.000 . 1 . . . . 18 ALA N . 15691 1 149 . 1 1 22 22 ALA H H 1 7.374 0.004 . 1 . . . . 19 ALA H . 15691 1 150 . 1 1 22 22 ALA HA H 1 4.171 0.000 . 1 . . . . 19 ALA HA . 15691 1 151 . 1 1 22 22 ALA HB1 H 1 1.541 0.003 . 1 . . . . 19 ALA QB . 15691 1 152 . 1 1 22 22 ALA HB2 H 1 1.541 0.003 . 1 . . . . 19 ALA QB . 15691 1 153 . 1 1 22 22 ALA HB3 H 1 1.541 0.003 . 1 . . . . 19 ALA QB . 15691 1 154 . 1 1 22 22 ALA N N 15 121.786 0.000 . 1 . . . . 19 ALA N . 15691 1 155 . 1 1 23 23 LEU H H 1 8.452 0.006 . 1 . . . . 20 LEU H . 15691 1 156 . 1 1 23 23 LEU HA H 1 4.085 0.000 . 1 . . . . 20 LEU HA . 15691 1 157 . 1 1 23 23 LEU HB2 H 1 2.105 0.000 . 2 . . . . 20 LEU HB2 . 15691 1 158 . 1 1 23 23 LEU HB3 H 1 1.800 0.000 . 2 . . . . 20 LEU HB3 . 15691 1 159 . 1 1 23 23 LEU HD11 H 1 0.764 0.000 . 2 . . . . 20 LEU QD1 . 15691 1 160 . 1 1 23 23 LEU HD12 H 1 0.764 0.000 . 2 . . . . 20 LEU QD1 . 15691 1 161 . 1 1 23 23 LEU HD13 H 1 0.764 0.000 . 2 . . . . 20 LEU QD1 . 15691 1 162 . 1 1 23 23 LEU HD21 H 1 0.554 0.000 . 2 . . . . 20 LEU QD2 . 15691 1 163 . 1 1 23 23 LEU HD22 H 1 0.554 0.000 . 2 . . . . 20 LEU QD2 . 15691 1 164 . 1 1 23 23 LEU HD23 H 1 0.554 0.000 . 2 . . . . 20 LEU QD2 . 15691 1 165 . 1 1 23 23 LEU HG H 1 1.827 0.000 . 1 . . . . 20 LEU HG . 15691 1 166 . 1 1 23 23 LEU N N 15 119.676 0.000 . 1 . . . . 20 LEU N . 15691 1 167 . 1 1 24 24 GLU H H 1 8.072 0.001 . 1 . . . . 21 GLU H . 15691 1 168 . 1 1 24 24 GLU HA H 1 4.073 0.000 . 1 . . . . 21 GLU HA . 15691 1 169 . 1 1 24 24 GLU HB2 H 1 2.204 0.000 . 2 . . . . 21 GLU HB2 . 15691 1 170 . 1 1 24 24 GLU HB3 H 1 2.116 0.002 . 2 . . . . 21 GLU HB3 . 15691 1 171 . 1 1 24 24 GLU HG2 H 1 2.415 0.000 . 2 . . . . 21 GLU HG2 . 15691 1 172 . 1 1 24 24 GLU HG3 H 1 2.225 0.000 . 2 . . . . 21 GLU HG3 . 15691 1 173 . 1 1 24 24 GLU N N 15 119.073 0.000 . 1 . . . . 21 GLU N . 15691 1 174 . 1 1 25 25 LYS H H 1 7.545 0.003 . 1 . . . . 22 LYS H . 15691 1 175 . 1 1 25 25 LYS HA H 1 4.080 0.000 . 1 . . . . 22 LYS HA . 15691 1 176 . 1 1 25 25 LYS HB2 H 1 2.009 0.000 . 2 . . . . 22 LYS QB . 15691 1 177 . 1 1 25 25 LYS HB3 H 1 2.009 0.000 . 2 . . . . 22 LYS QB . 15691 1 178 . 1 1 25 25 LYS HD2 H 1 1.696 0.000 . 2 . . . . 22 LYS QD . 15691 1 179 . 1 1 25 25 LYS HD3 H 1 1.696 0.000 . 2 . . . . 22 LYS QD . 15691 1 180 . 1 1 25 25 LYS HE2 H 1 2.985 0.000 . 2 . . . . 22 LYS QE . 15691 1 181 . 1 1 25 25 LYS HE3 H 1 2.985 0.000 . 2 . . . . 22 LYS QE . 15691 1 182 . 1 1 25 25 LYS HG2 H 1 1.492 0.000 . 2 . . . . 22 LYS HG2 . 15691 1 183 . 1 1 25 25 LYS HG3 H 1 1.661 0.000 . 2 . . . . 22 LYS HG3 . 15691 1 184 . 1 1 25 25 LYS N N 15 120.004 0.000 . 1 . . . . 22 LYS N . 15691 1 185 . 1 1 26 26 MET H H 1 7.948 0.001 . 1 . . . . 23 MET H . 15691 1 186 . 1 1 26 26 MET HA H 1 4.239 0.003 . 1 . . . . 23 MET HA . 15691 1 187 . 1 1 26 26 MET HB2 H 1 2.202 0.001 . 2 . . . . 23 MET HB2 . 15691 1 188 . 1 1 26 26 MET HB3 H 1 2.301 0.000 . 2 . . . . 23 MET HB3 . 15691 1 189 . 1 1 26 26 MET HE1 H 1 1.799 0.000 . 1 . . . . 23 MET QE . 15691 1 190 . 1 1 26 26 MET HE2 H 1 1.799 0.000 . 1 . . . . 23 MET QE . 15691 1 191 . 1 1 26 26 MET HE3 H 1 1.799 0.000 . 1 . . . . 23 MET QE . 15691 1 192 . 1 1 26 26 MET HG2 H 1 2.712 0.000 . 2 . . . . 23 MET HG2 . 15691 1 193 . 1 1 26 26 MET HG3 H 1 2.517 0.000 . 2 . . . . 23 MET HG3 . 15691 1 194 . 1 1 26 26 MET N N 15 116.254 0.000 . 1 . . . . 23 MET N . 15691 1 195 . 1 1 27 27 GLY H H 1 7.994 0.005 . 1 . . . . 24 GLY H . 15691 1 196 . 1 1 27 27 GLY HA2 H 1 3.876 0.001 . 2 . . . . 24 GLY HA2 . 15691 1 197 . 1 1 27 27 GLY HA3 H 1 4.068 0.000 . 2 . . . . 24 GLY HA3 . 15691 1 198 . 1 1 27 27 GLY N N 15 108.595 0.000 . 1 . . . . 24 GLY N . 15691 1 199 . 1 1 28 28 VAL H H 1 7.572 0.005 . 1 . . . . 25 VAL H . 15691 1 200 . 1 1 28 28 VAL HA H 1 4.412 0.000 . 1 . . . . 25 VAL HA . 15691 1 201 . 1 1 28 28 VAL HB H 1 1.740 0.000 . 1 . . . . 25 VAL HB . 15691 1 202 . 1 1 28 28 VAL HG11 H 1 0.873 0.002 . 2 . . . . 25 VAL QG1 . 15691 1 203 . 1 1 28 28 VAL HG12 H 1 0.873 0.002 . 2 . . . . 25 VAL QG1 . 15691 1 204 . 1 1 28 28 VAL HG13 H 1 0.873 0.002 . 2 . . . . 25 VAL QG1 . 15691 1 205 . 1 1 28 28 VAL HG21 H 1 0.995 0.005 . 2 . . . . 25 VAL QG2 . 15691 1 206 . 1 1 28 28 VAL HG22 H 1 0.995 0.005 . 2 . . . . 25 VAL QG2 . 15691 1 207 . 1 1 28 28 VAL HG23 H 1 0.995 0.005 . 2 . . . . 25 VAL QG2 . 15691 1 208 . 1 1 28 28 VAL N N 15 120.661 0.000 . 1 . . . . 25 VAL N . 15691 1 209 . 1 1 29 29 THR H H 1 8.515 0.003 . 1 . . . . 26 THR H . 15691 1 210 . 1 1 29 29 THR HA H 1 4.688 0.002 . 1 . . . . 26 THR HA . 15691 1 211 . 1 1 29 29 THR HB H 1 4.641 0.003 . 1 . . . . 26 THR HB . 15691 1 212 . 1 1 29 29 THR HG21 H 1 1.337 0.001 . 1 . . . . 26 THR QG2 . 15691 1 213 . 1 1 29 29 THR HG22 H 1 1.337 0.001 . 1 . . . . 26 THR QG2 . 15691 1 214 . 1 1 29 29 THR HG23 H 1 1.337 0.001 . 1 . . . . 26 THR QG2 . 15691 1 215 . 1 1 29 29 THR N N 15 117.426 0.000 . 1 . . . . 26 THR N . 15691 1 216 . 1 1 30 30 PRO HB2 H 1 1.892 0.000 . 2 . . . . 27 PRO QB . 15691 1 217 . 1 1 30 30 PRO HB3 H 1 1.892 0.000 . 2 . . . . 27 PRO QB . 15691 1 218 . 1 1 30 30 PRO HD2 H 1 3.795 0.002 . 2 . . . . 27 PRO HD2 . 15691 1 219 . 1 1 30 30 PRO HD3 H 1 3.706 0.001 . 2 . . . . 27 PRO HD3 . 15691 1 220 . 1 1 30 30 PRO HG2 H 1 1.678 0.000 . 2 . . . . 27 PRO HG2 . 15691 1 221 . 1 1 31 31 SER H H 1 8.103 0.005 . 1 . . . . 28 SER H . 15691 1 222 . 1 1 31 31 SER HA H 1 4.067 0.000 . 1 . . . . 28 SER HA . 15691 1 223 . 1 1 31 31 SER HB2 H 1 3.977 0.000 . 2 . . . . 28 SER QB . 15691 1 224 . 1 1 31 31 SER HB3 H 1 3.977 0.000 . 2 . . . . 28 SER QB . 15691 1 225 . 1 1 31 31 SER N N 15 109.799 0.000 . 1 . . . . 28 SER N . 15691 1 226 . 1 1 32 32 GLU H H 1 7.855 0.003 . 1 . . . . 29 GLU H . 15691 1 227 . 1 1 32 32 GLU HA H 1 4.277 0.000 . 1 . . . . 29 GLU HA . 15691 1 228 . 1 1 32 32 GLU HB2 H 1 1.989 0.001 . 2 . . . . 29 GLU HB2 . 15691 1 229 . 1 1 32 32 GLU HB3 H 1 2.187 0.002 . 2 . . . . 29 GLU HB3 . 15691 1 230 . 1 1 32 32 GLU HG2 H 1 2.222 0.000 . 2 . . . . 29 GLU HG2 . 15691 1 231 . 1 1 32 32 GLU HG3 H 1 2.313 0.000 . 2 . . . . 29 GLU HG3 . 15691 1 232 . 1 1 32 32 GLU N N 15 124.646 0.000 . 1 . . . . 29 GLU N . 15691 1 233 . 1 1 33 33 ALA H H 1 8.251 0.006 . 1 . . . . 30 ALA H . 15691 1 234 . 1 1 33 33 ALA HA H 1 3.940 0.001 . 1 . . . . 30 ALA HA . 15691 1 235 . 1 1 33 33 ALA HB1 H 1 1.368 0.002 . 1 . . . . 30 ALA QB . 15691 1 236 . 1 1 33 33 ALA HB2 H 1 1.368 0.002 . 1 . . . . 30 ALA QB . 15691 1 237 . 1 1 33 33 ALA HB3 H 1 1.368 0.002 . 1 . . . . 30 ALA QB . 15691 1 238 . 1 1 33 33 ALA N N 15 120.942 0.000 . 1 . . . . 30 ALA N . 15691 1 239 . 1 1 34 34 LEU H H 1 8.194 0.001 . 1 . . . . 31 LEU H . 15691 1 240 . 1 1 34 34 LEU HA H 1 4.062 0.001 . 1 . . . . 31 LEU HA . 15691 1 241 . 1 1 34 34 LEU HB2 H 1 1.565 0.000 . 2 . . . . 31 LEU HB2 . 15691 1 242 . 1 1 34 34 LEU HB3 H 1 1.912 0.000 . 2 . . . . 31 LEU HB3 . 15691 1 243 . 1 1 34 34 LEU HG H 1 1.716 0.002 . 1 . . . . 31 LEU HG . 15691 1 244 . 1 1 34 34 LEU N N 15 115.738 0.000 . 1 . . . . 31 LEU N . 15691 1 245 . 1 1 35 35 ARG H H 1 8.239 0.007 . 1 . . . . 32 ARG H . 15691 1 246 . 1 1 35 35 ARG HA H 1 3.748 0.004 . 1 . . . . 32 ARG HA . 15691 1 247 . 1 1 35 35 ARG HB2 H 1 1.956 0.001 . 2 . . . . 32 ARG HB2 . 15691 1 248 . 1 1 35 35 ARG HB3 H 1 2.030 0.001 . 2 . . . . 32 ARG HB3 . 15691 1 249 . 1 1 35 35 ARG HD2 H 1 3.069 0.000 . 2 . . . . 32 ARG HD2 . 15691 1 250 . 1 1 35 35 ARG HD3 H 1 3.318 0.000 . 2 . . . . 32 ARG HD3 . 15691 1 251 . 1 1 35 35 ARG HG2 H 1 1.442 0.000 . 2 . . . . 32 ARG HG2 . 15691 1 252 . 1 1 35 35 ARG HG3 H 1 1.566 0.000 . 2 . . . . 32 ARG HG3 . 15691 1 253 . 1 1 35 35 ARG N N 15 120.661 0.000 . 1 . . . . 32 ARG N . 15691 1 254 . 1 1 36 36 LEU H H 1 8.311 0.007 . 1 . . . . 33 LEU H . 15691 1 255 . 1 1 36 36 LEU HA H 1 3.885 0.000 . 1 . . . . 33 LEU HA . 15691 1 256 . 1 1 36 36 LEU HB2 H 1 1.038 0.003 . 2 . . . . 33 LEU HB2 . 15691 1 257 . 1 1 36 36 LEU HB3 H 1 1.928 0.000 . 2 . . . . 33 LEU HB3 . 15691 1 258 . 1 1 36 36 LEU HD11 H 1 0.876 0.000 . 2 . . . . 33 LEU QD1 . 15691 1 259 . 1 1 36 36 LEU HD12 H 1 0.876 0.000 . 2 . . . . 33 LEU QD1 . 15691 1 260 . 1 1 36 36 LEU HD13 H 1 0.876 0.000 . 2 . . . . 33 LEU QD1 . 15691 1 261 . 1 1 36 36 LEU HD21 H 1 0.802 0.000 . 2 . . . . 33 LEU QD2 . 15691 1 262 . 1 1 36 36 LEU HD22 H 1 0.802 0.000 . 2 . . . . 33 LEU QD2 . 15691 1 263 . 1 1 36 36 LEU HD23 H 1 0.802 0.000 . 2 . . . . 33 LEU QD2 . 15691 1 264 . 1 1 36 36 LEU HG H 1 1.818 0.009 . 1 . . . . 33 LEU HG . 15691 1 265 . 1 1 36 36 LEU N N 15 117.238 0.000 . 1 . . . . 33 LEU N . 15691 1 266 . 1 1 37 37 MET H H 1 8.066 0.005 . 1 . . . . 34 MET H . 15691 1 267 . 1 1 37 37 MET HA H 1 4.000 0.000 . 1 . . . . 34 MET HA . 15691 1 268 . 1 1 37 37 MET HB2 H 1 2.441 0.000 . 2 . . . . 34 MET HB2 . 15691 1 269 . 1 1 37 37 MET HB3 H 1 2.531 0.002 . 2 . . . . 34 MET HB3 . 15691 1 270 . 1 1 37 37 MET HE1 H 1 2.033 0.000 . 1 . . . . 34 MET QE . 15691 1 271 . 1 1 37 37 MET HE2 H 1 2.033 0.000 . 1 . . . . 34 MET QE . 15691 1 272 . 1 1 37 37 MET HE3 H 1 2.033 0.000 . 1 . . . . 34 MET QE . 15691 1 273 . 1 1 37 37 MET HG2 H 1 2.579 0.000 . 2 . . . . 34 MET HG2 . 15691 1 274 . 1 1 37 37 MET HG3 H 1 2.503 0.000 . 2 . . . . 34 MET HG3 . 15691 1 275 . 1 1 37 37 MET N N 15 119.159 0.000 . 1 . . . . 34 MET N . 15691 1 276 . 1 1 38 38 LEU H H 1 8.805 0.003 . 1 . . . . 35 LEU H . 15691 1 277 . 1 1 38 38 LEU HA H 1 4.064 0.005 . 1 . . . . 35 LEU HA . 15691 1 278 . 1 1 38 38 LEU HB2 H 1 1.989 0.000 . 2 . . . . 35 LEU HB2 . 15691 1 279 . 1 1 38 38 LEU HB3 H 1 1.560 0.001 . 2 . . . . 35 LEU HB3 . 15691 1 280 . 1 1 38 38 LEU HD11 H 1 0.882 0.013 . 2 . . . . 35 LEU QD1 . 15691 1 281 . 1 1 38 38 LEU HD12 H 1 0.882 0.013 . 2 . . . . 35 LEU QD1 . 15691 1 282 . 1 1 38 38 LEU HD13 H 1 0.882 0.013 . 2 . . . . 35 LEU QD1 . 15691 1 283 . 1 1 38 38 LEU HD21 H 1 0.891 0.009 . 2 . . . . 35 LEU QD2 . 15691 1 284 . 1 1 38 38 LEU HD22 H 1 0.891 0.009 . 2 . . . . 35 LEU QD2 . 15691 1 285 . 1 1 38 38 LEU HD23 H 1 0.891 0.009 . 2 . . . . 35 LEU QD2 . 15691 1 286 . 1 1 38 38 LEU HG H 1 2.031 0.000 . 1 . . . . 35 LEU HG . 15691 1 287 . 1 1 38 38 LEU N N 15 118.872 0.000 . 1 . . . . 35 LEU N . 15691 1 288 . 1 1 39 39 GLU H H 1 8.873 0.007 . 1 . . . . 36 GLU H . 15691 1 289 . 1 1 39 39 GLU HA H 1 3.864 0.000 . 1 . . . . 36 GLU HA . 15691 1 290 . 1 1 39 39 GLU HB2 H 1 2.011 0.001 . 2 . . . . 36 GLU QB . 15691 1 291 . 1 1 39 39 GLU HB3 H 1 2.011 0.001 . 2 . . . . 36 GLU QB . 15691 1 292 . 1 1 39 39 GLU HG2 H 1 2.214 0.000 . 2 . . . . 36 GLU HG2 . 15691 1 293 . 1 1 39 39 GLU HG3 H 1 2.436 0.002 . 2 . . . . 36 GLU HG3 . 15691 1 294 . 1 1 39 39 GLU N N 15 120.379 0.000 . 1 . . . . 36 GLU N . 15691 1 295 . 1 1 40 40 TYR H H 1 7.809 0.005 . 1 . . . . 37 TYR H . 15691 1 296 . 1 1 40 40 TYR HA H 1 3.891 0.007 . 1 . . . . 37 TYR HA . 15691 1 297 . 1 1 40 40 TYR HB2 H 1 3.257 0.002 . 2 . . . . 37 TYR HB2 . 15691 1 298 . 1 1 40 40 TYR HB3 H 1 2.857 0.003 . 2 . . . . 37 TYR HB3 . 15691 1 299 . 1 1 40 40 TYR HD1 H 1 6.996 0.013 . 3 . . . . 37 TYR QD . 15691 1 300 . 1 1 40 40 TYR HD2 H 1 6.996 0.013 . 3 . . . . 37 TYR QD . 15691 1 301 . 1 1 40 40 TYR HE1 H 1 6.595 0.004 . 3 . . . . 37 TYR QE . 15691 1 302 . 1 1 40 40 TYR HE2 H 1 6.595 0.004 . 3 . . . . 37 TYR QE . 15691 1 303 . 1 1 40 40 TYR N N 15 119.363 0.000 . 1 . . . . 37 TYR N . 15691 1 304 . 1 1 41 41 ILE H H 1 8.605 0.000 . 1 . . . . 38 ILE H . 15691 1 305 . 1 1 41 41 ILE HA H 1 3.843 0.000 . 1 . . . . 38 ILE HA . 15691 1 306 . 1 1 41 41 ILE HB H 1 1.896 0.000 . 1 . . . . 38 ILE HB . 15691 1 307 . 1 1 41 41 ILE HD11 H 1 0.862 0.007 . 1 . . . . 38 ILE QD1 . 15691 1 308 . 1 1 41 41 ILE HD12 H 1 0.862 0.007 . 1 . . . . 38 ILE QD1 . 15691 1 309 . 1 1 41 41 ILE HD13 H 1 0.862 0.007 . 1 . . . . 38 ILE QD1 . 15691 1 310 . 1 1 41 41 ILE HG12 H 1 2.160 0.000 . 2 . . . . 38 ILE HG12 . 15691 1 311 . 1 1 41 41 ILE HG13 H 1 1.123 0.016 . 2 . . . . 38 ILE HG13 . 15691 1 312 . 1 1 41 41 ILE HG21 H 1 0.901 0.000 . 1 . . . . 38 ILE QG2 . 15691 1 313 . 1 1 41 41 ILE HG22 H 1 0.901 0.000 . 1 . . . . 38 ILE QG2 . 15691 1 314 . 1 1 41 41 ILE HG23 H 1 0.901 0.000 . 1 . . . . 38 ILE QG2 . 15691 1 315 . 1 1 41 41 ILE N N 15 121.009 0.000 . 1 . . . . 38 ILE N . 15691 1 316 . 1 1 42 42 ALA H H 1 8.609 0.001 . 1 . . . . 39 ALA H . 15691 1 317 . 1 1 42 42 ALA HA H 1 3.820 0.000 . 1 . . . . 39 ALA HA . 15691 1 318 . 1 1 42 42 ALA HB1 H 1 1.305 0.001 . 1 . . . . 39 ALA QB . 15691 1 319 . 1 1 42 42 ALA HB2 H 1 1.305 0.001 . 1 . . . . 39 ALA QB . 15691 1 320 . 1 1 42 42 ALA HB3 H 1 1.305 0.001 . 1 . . . . 39 ALA QB . 15691 1 321 . 1 1 42 42 ALA N N 15 121.026 0.000 . 1 . . . . 39 ALA N . 15691 1 322 . 1 1 43 43 ASP H H 1 8.060 0.005 . 1 . . . . 40 ASP H . 15691 1 323 . 1 1 43 43 ASP HA H 1 4.423 0.001 . 1 . . . . 40 ASP HA . 15691 1 324 . 1 1 43 43 ASP HB2 H 1 2.401 0.000 . 2 . . . . 40 ASP HB2 . 15691 1 325 . 1 1 43 43 ASP HB3 H 1 2.489 0.000 . 2 . . . . 40 ASP HB3 . 15691 1 326 . 1 1 43 43 ASP N N 15 114.238 0.000 . 1 . . . . 40 ASP N . 15691 1 327 . 1 1 44 44 ASN H H 1 8.020 0.004 . 1 . . . . 41 ASN H . 15691 1 328 . 1 1 44 44 ASN HA H 1 4.649 0.005 . 1 . . . . 41 ASN HA . 15691 1 329 . 1 1 44 44 ASN HB2 H 1 2.032 0.006 . 2 . . . . 41 ASN HB2 . 15691 1 330 . 1 1 44 44 ASN HB3 H 1 2.216 0.002 . 2 . . . . 41 ASN HB3 . 15691 1 331 . 1 1 44 44 ASN HD21 H 1 5.738 0.002 . 2 . . . . 41 ASN HD21 . 15691 1 332 . 1 1 44 44 ASN HD22 H 1 6.971 0.004 . 2 . . . . 41 ASN HD22 . 15691 1 333 . 1 1 44 44 ASN N N 15 113.441 0.000 . 1 . . . . 41 ASN N . 15691 1 334 . 1 1 44 44 ASN ND2 N 15 116.722 0.000 . 1 . . . . 41 ASN ND2 . 15691 1 335 . 1 1 45 45 GLU H H 1 8.878 0.005 . 1 . . . . 42 GLU H . 15691 1 336 . 1 1 45 45 GLU HA H 1 3.831 0.003 . 1 . . . . 42 GLU HA . 15691 1 337 . 1 1 45 45 GLU HB2 H 1 2.091 0.000 . 2 . . . . 42 GLU QB . 15691 1 338 . 1 1 45 45 GLU HB3 H 1 2.091 0.000 . 2 . . . . 42 GLU QB . 15691 1 339 . 1 1 45 45 GLU HG2 H 1 2.131 0.002 . 2 . . . . 42 GLU QG . 15691 1 340 . 1 1 45 45 GLU HG3 H 1 2.131 0.002 . 2 . . . . 42 GLU QG . 15691 1 341 . 1 1 45 45 GLU N N 15 117.987 0.000 . 1 . . . . 42 GLU N . 15691 1 342 . 1 1 46 46 ARG H H 1 7.046 0.003 . 1 . . . . 43 ARG H . 15691 1 343 . 1 1 46 46 ARG HA H 1 4.628 0.001 . 1 . . . . 43 ARG HA . 15691 1 344 . 1 1 46 46 ARG HB2 H 1 1.749 0.000 . 2 . . . . 43 ARG HB2 . 15691 1 345 . 1 1 46 46 ARG HB3 H 1 1.992 0.000 . 2 . . . . 43 ARG HB3 . 15691 1 346 . 1 1 46 46 ARG HD2 H 1 3.193 0.000 . 2 . . . . 43 ARG HD2 . 15691 1 347 . 1 1 46 46 ARG HD3 H 1 3.232 0.000 . 2 . . . . 43 ARG HD3 . 15691 1 348 . 1 1 46 46 ARG HG2 H 1 1.504 0.002 . 2 . . . . 43 ARG QG . 15691 1 349 . 1 1 46 46 ARG HG3 H 1 1.504 0.002 . 2 . . . . 43 ARG QG . 15691 1 350 . 1 1 46 46 ARG N N 15 110.852 0.000 . 1 . . . . 43 ARG N . 15691 1 351 . 1 1 47 47 LEU H H 1 8.646 0.004 . 1 . . . . 44 LEU H . 15691 1 352 . 1 1 47 47 LEU HA H 1 4.497 0.000 . 1 . . . . 44 LEU HA . 15691 1 353 . 1 1 47 47 LEU HB2 H 1 1.054 0.000 . 2 . . . . 44 LEU HB2 . 15691 1 354 . 1 1 47 47 LEU HB3 H 1 1.947 0.000 . 2 . . . . 44 LEU HB3 . 15691 1 355 . 1 1 47 47 LEU HD11 H 1 1.032 0.001 . 2 . . . . 44 LEU QD1 . 15691 1 356 . 1 1 47 47 LEU HD12 H 1 1.032 0.001 . 2 . . . . 44 LEU QD1 . 15691 1 357 . 1 1 47 47 LEU HD13 H 1 1.032 0.001 . 2 . . . . 44 LEU QD1 . 15691 1 358 . 1 1 47 47 LEU HD21 H 1 0.848 0.002 . 2 . . . . 44 LEU QD2 . 15691 1 359 . 1 1 47 47 LEU HD22 H 1 0.848 0.002 . 2 . . . . 44 LEU QD2 . 15691 1 360 . 1 1 47 47 LEU HD23 H 1 0.848 0.002 . 2 . . . . 44 LEU QD2 . 15691 1 361 . 1 1 47 47 LEU HG H 1 1.775 0.000 . 1 . . . . 44 LEU HG . 15691 1 362 . 1 1 47 47 LEU N N 15 117.098 0.000 . 1 . . . . 44 LEU N . 15691 1 363 . 1 1 48 48 PRO HA H 1 4.153 0.000 . 1 . . . . 45 PRO HA . 15691 1 364 . 1 1 48 48 PRO HB2 H 1 1.390 0.000 . 2 . . . . 45 PRO HB2 . 15691 1 365 . 1 1 48 48 PRO HB3 H 1 0.544 0.000 . 2 . . . . 45 PRO HB3 . 15691 1 366 . 1 1 48 48 PRO HD2 H 1 3.253 0.003 . 2 . . . . 45 PRO HD2 . 15691 1 367 . 1 1 48 48 PRO HD3 H 1 2.777 0.000 . 2 . . . . 45 PRO HD3 . 15691 1 368 . 1 1 48 48 PRO HG2 H 1 0.636 0.000 . 2 . . . . 45 PRO HG2 . 15691 1 369 . 1 1 48 48 PRO HG3 H 1 1.209 0.000 . 2 . . . . 45 PRO HG3 . 15691 1 370 . 1 1 49 49 PHE H H 1 6.228 0.004 . 1 . . . . 46 PHE H . 15691 1 371 . 1 1 49 49 PHE HA H 1 4.535 0.000 . 1 . . . . 46 PHE HA . 15691 1 372 . 1 1 49 49 PHE HB2 H 1 2.941 0.000 . 2 . . . . 46 PHE HB2 . 15691 1 373 . 1 1 49 49 PHE HB3 H 1 3.131 0.000 . 2 . . . . 46 PHE HB3 . 15691 1 374 . 1 1 49 49 PHE HD1 H 1 6.885 0.002 . 3 . . . . 46 PHE QD . 15691 1 375 . 1 1 49 49 PHE HD2 H 1 6.885 0.002 . 3 . . . . 46 PHE QD . 15691 1 376 . 1 1 49 49 PHE HE1 H 1 7.041 0.000 . 3 . . . . 46 PHE QE . 15691 1 377 . 1 1 49 49 PHE HE2 H 1 7.041 0.000 . 3 . . . . 46 PHE QE . 15691 1 378 . 1 1 49 49 PHE N N 15 115.175 0.000 . 1 . . . . 46 PHE N . 15691 1 379 . 1 1 50 50 LYS H H 1 8.549 0.000 . 1 . . . . 47 LYS H . 15691 1 380 . 1 1 50 50 LYS HA H 1 4.359 0.000 . 1 . . . . 47 LYS HA . 15691 1 381 . 1 1 50 50 LYS HB2 H 1 1.797 0.000 . 2 . . . . 47 LYS HB2 . 15691 1 382 . 1 1 50 50 LYS HB3 H 1 1.882 0.000 . 2 . . . . 47 LYS HB3 . 15691 1 383 . 1 1 50 50 LYS HD2 H 1 1.737 0.000 . 2 . . . . 47 LYS QD . 15691 1 384 . 1 1 50 50 LYS HD3 H 1 1.737 0.000 . 2 . . . . 47 LYS QD . 15691 1 385 . 1 1 50 50 LYS HE2 H 1 3.017 0.000 . 2 . . . . 47 LYS QE . 15691 1 386 . 1 1 50 50 LYS HE3 H 1 3.017 0.000 . 2 . . . . 47 LYS QE . 15691 1 387 . 1 1 50 50 LYS HG2 H 1 1.456 0.000 . 2 . . . . 47 LYS QG . 15691 1 388 . 1 1 50 50 LYS HG3 H 1 1.456 0.000 . 2 . . . . 47 LYS QG . 15691 1 389 . 1 1 50 50 LYS N N 15 120.968 0.000 . 1 . . . . 47 LYS N . 15691 1 390 . 1 1 51 51 GLN H H 1 8.593 0.002 . 1 . . . . 48 GLN H . 15691 1 391 . 1 1 51 51 GLN HA H 1 4.356 0.000 . 1 . . . . 48 GLN HA . 15691 1 392 . 1 1 51 51 GLN HB2 H 1 1.998 0.000 . 2 . . . . 48 GLN HB2 . 15691 1 393 . 1 1 51 51 GLN HB3 H 1 2.155 0.000 . 2 . . . . 48 GLN HB3 . 15691 1 394 . 1 1 51 51 GLN HE21 H 1 7.632 0.003 . 2 . . . . 48 GLN HE21 . 15691 1 395 . 1 1 51 51 GLN HE22 H 1 6.858 0.003 . 2 . . . . 48 GLN HE22 . 15691 1 396 . 1 1 51 51 GLN HG2 H 1 2.358 0.000 . 2 . . . . 48 GLN QG . 15691 1 397 . 1 1 51 51 GLN HG3 H 1 2.358 0.000 . 2 . . . . 48 GLN QG . 15691 1 398 . 1 1 51 51 GLN N N 15 122.165 0.000 . 1 . . . . 48 GLN N . 15691 1 399 . 1 1 51 51 GLN NE2 N 15 112.242 0.000 . 1 . . . . 48 GLN NE2 . 15691 1 400 . 1 1 52 52 THR H H 1 8.229 0.003 . 1 . . . . 49 THR H . 15691 1 401 . 1 1 52 52 THR HA H 1 4.441 0.000 . 1 . . . . 49 THR HA . 15691 1 402 . 1 1 52 52 THR HB H 1 4.250 0.000 . 1 . . . . 49 THR HB . 15691 1 403 . 1 1 52 52 THR HG21 H 1 1.202 0.000 . 1 . . . . 49 THR QG2 . 15691 1 404 . 1 1 52 52 THR HG22 H 1 1.202 0.000 . 1 . . . . 49 THR QG2 . 15691 1 405 . 1 1 52 52 THR HG23 H 1 1.202 0.000 . 1 . . . . 49 THR QG2 . 15691 1 406 . 1 1 52 52 THR N N 15 116.609 0.000 . 1 . . . . 49 THR N . 15691 1 407 . 1 1 53 53 LEU H H 1 7.995 0.003 . 1 . . . . 50 LEU H . 15691 1 408 . 1 1 53 53 LEU HA H 1 4.193 0.000 . 1 . . . . 50 LEU HA . 15691 1 409 . 1 1 53 53 LEU HB2 H 1 1.595 0.000 . 2 . . . . 50 LEU QB . 15691 1 410 . 1 1 53 53 LEU HB3 H 1 1.595 0.000 . 2 . . . . 50 LEU QB . 15691 1 411 . 1 1 53 53 LEU HD11 H 1 0.871 0.000 . 2 . . . . 50 LEU QD1 . 15691 1 412 . 1 1 53 53 LEU HD12 H 1 0.871 0.000 . 2 . . . . 50 LEU QD1 . 15691 1 413 . 1 1 53 53 LEU HD13 H 1 0.871 0.000 . 2 . . . . 50 LEU QD1 . 15691 1 414 . 1 1 53 53 LEU N N 15 130.257 0.000 . 1 . . . . 50 LEU N . 15691 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDC_list_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDC_list_1 _RDC_list.Entry_ID 15691 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600.1716 _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID 1 '2D 1H-15N HSQC' . . . 15691 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 DNH . 1 1 8 8 ASN N N 15 . . 1 1 8 8 ASN HN H 1 . 8.4550 . . 1.0000 . . . . 5 ASN N . 5 ASN HN 15691 1 2 DNH . 1 1 9 9 LEU N N 15 . . 1 1 9 9 LEU HN H 1 . 1.5850 . . 1.0000 . . . . 6 LEU N . 6 LEU HN 15691 1 3 DNH . 1 1 10 10 ARG N N 15 . . 1 1 10 10 ARG HN H 1 . 0.0140 . . 1.0000 . . . . 7 ARG N . 7 ARG HN 15691 1 4 DNH . 1 1 11 11 ILE N N 15 . . 1 1 11 11 ILE HN H 1 . -7.2260 . . 1.0000 . . . . 8 ILE N . 8 ILE HN 15691 1 5 DNH . 1 1 12 12 ASP N N 15 . . 1 1 12 12 ASP HN H 1 . 2.7570 . . 1.0000 . . . . 9 ASP N . 9 ASP HN 15691 1 6 DNH . 1 1 13 13 ASP N N 15 . . 1 1 13 13 ASP HN H 1 . 7.0680 . . 1.0000 . . . . 10 ASP N . 10 ASP HN 15691 1 7 DNH . 1 1 14 14 GLU N N 15 . . 1 1 14 14 GLU HN H 1 . 7.7850 . . 1.0000 . . . . 11 GLU N . 11 GLU HN 15691 1 8 DNH . 1 1 15 15 LEU N N 15 . . 1 1 15 15 LEU HN H 1 . 6.3320 . . 1.0000 . . . . 12 LEU N . 12 LEU HN 15691 1 9 DNH . 1 1 16 16 LYS N N 15 . . 1 1 16 16 LYS HN H 1 . 12.0030 . . 1.0000 . . . . 13 LYS N . 13 LYS HN 15691 1 10 DNH . 1 1 17 17 ALA N N 15 . . 1 1 17 17 ALA HN H 1 . 11.4400 . . 1.0000 . . . . 14 ALA N . 14 ALA HN 15691 1 11 DNH . 1 1 18 18 ARG N N 15 . . 1 1 18 18 ARG HN H 1 . 4.0550 . . 1.0000 . . . . 15 ARG N . 15 ARG HN 15691 1 12 DNH . 1 1 19 19 SER N N 15 . . 1 1 19 19 SER HN H 1 . 13.6370 . . 1.0000 . . . . 16 SER N . 16 SER HN 15691 1 13 DNH . 1 1 20 20 TYR N N 15 . . 1 1 20 20 TYR HN H 1 . 10.2620 . . 1.0000 . . . . 17 TYR N . 17 TYR HN 15691 1 14 DNH . 1 1 21 21 ALA N N 15 . . 1 1 21 21 ALA HN H 1 . 12.7540 . . 1.0000 . . . . 18 ALA N . 18 ALA HN 15691 1 15 DNH . 1 1 22 22 ALA N N 15 . . 1 1 22 22 ALA HN H 1 . 12.5960 . . 1.0000 . . . . 19 ALA N . 19 ALA HN 15691 1 16 DNH . 1 1 23 23 LEU N N 15 . . 1 1 23 23 LEU HN H 1 . 9.7320 . . 1.0000 . . . . 20 LEU N . 20 LEU HN 15691 1 17 DNH . 1 1 24 24 GLU N N 15 . . 1 1 24 24 GLU HN H 1 . 12.6750 . . 1.0000 . . . . 21 GLU N . 21 GLU HN 15691 1 18 DNH . 1 1 25 25 LYS N N 15 . . 1 1 25 25 LYS HN H 1 . 12.5190 . . 1.0000 . . . . 22 LYS N . 22 LYS HN 15691 1 19 DNH . 1 1 26 26 MET N N 15 . . 1 1 26 26 MET HN H 1 . 12.0540 . . 1.0000 . . . . 23 MET N . 23 MET HN 15691 1 20 DNH . 1 1 27 27 GLY N N 15 . . 1 1 27 27 GLY HN H 1 . 5.8970 . . 1.0000 . . . . 24 GLY N . 24 GLY HN 15691 1 21 DNH . 1 1 28 28 VAL N N 15 . . 1 1 28 28 VAL HN H 1 . 11.3340 . . 1.0000 . . . . 25 VAL N . 25 VAL HN 15691 1 22 DNH . 1 1 29 29 THR N N 15 . . 1 1 29 29 THR HN H 1 . 13.1430 . . 1.0000 . . . . 26 THR N . 26 THR HN 15691 1 23 DNH . 1 1 30 30 PRO N N 15 . . 1 1 30 30 PRO HN H 1 . -5.0140 . . 1.0000 . . . . 27 PRO N . 27 PRO HN 15691 1 24 DNH . 1 1 31 31 SER N N 15 . . 1 1 31 31 SER HN H 1 . -11.2700 . . 1.0000 . . . . 28 SER N . 28 SER HN 15691 1 25 DNH . 1 1 32 32 GLU N N 15 . . 1 1 32 32 GLU HN H 1 . -10.2260 . . 1.0000 . . . . 29 GLU N . 29 GLU HN 15691 1 26 DNH . 1 1 34 34 LEU N N 15 . . 1 1 34 34 LEU HN H 1 . 1.0040 . . 1.0000 . . . . 31 LEU N . 31 LEU HN 15691 1 27 DNH . 1 1 35 35 ARG N N 15 . . 1 1 35 35 ARG HN H 1 . -16.8420 . . 1.0000 . . . . 32 ARG N . 32 ARG HN 15691 1 28 DNH . 1 1 36 36 LEU N N 15 . . 1 1 36 36 LEU HN H 1 . -10.1670 . . 1.0000 . . . . 33 LEU N . 33 LEU HN 15691 1 29 DNH . 1 1 37 37 MET N N 15 . . 1 1 37 37 MET HN H 1 . 1.9250 . . 1.0000 . . . . 34 MET N . 34 MET HN 15691 1 30 DNH . 1 1 38 38 LEU N N 15 . . 1 1 38 38 LEU HN H 1 . -4.0690 . . 1.0000 . . . . 35 LEU N . 35 LEU HN 15691 1 31 DNH . 1 1 39 39 GLU N N 15 . . 1 1 39 39 GLU HN H 1 . -15.1270 . . 1.0000 . . . . 36 GLU N . 36 GLU HN 15691 1 32 DNH . 1 1 40 40 TYR N N 15 . . 1 1 40 40 TYR HN H 1 . -4.7410 . . 1.0000 . . . . 37 TYR N . 37 TYR HN 15691 1 33 DNH . 1 1 41 41 ILE N N 15 . . 1 1 41 41 ILE HN H 1 . 1.7380 . . 1.0000 . . . . 38 ILE N . 38 ILE HN 15691 1 34 DNH . 1 1 42 42 ALA N N 15 . . 1 1 42 42 ALA HN H 1 . -10.3440 . . 1.0000 . . . . 39 ALA N . 39 ALA HN 15691 1 35 DNH . 1 1 43 43 ASP N N 15 . . 1 1 43 43 ASP HN H 1 . -14.8310 . . 1.0000 . . . . 40 ASP N . 40 ASP HN 15691 1 36 DNH . 1 1 44 44 ASN N N 15 . . 1 1 44 44 ASN HN H 1 . -1.1810 . . 1.0000 . . . . 41 ASN N . 41 ASN HN 15691 1 37 DNH . 1 1 45 45 GLU N N 15 . . 1 1 45 45 GLU HN H 1 . -1.7960 . . 1.0000 . . . . 42 GLU N . 42 GLU HN 15691 1 38 DNH . 1 1 46 46 ARG N N 15 . . 1 1 46 46 ARG HN H 1 . -15.3590 . . 1.0000 . . . . 43 ARG N . 43 ARG HN 15691 1 39 DNH . 1 1 47 47 LEU N N 15 . . 1 1 47 47 LEU HN H 1 . -7.5720 . . 1.0000 . . . . 44 LEU N . 44 LEU HN 15691 1 40 DNH . 1 1 48 48 PRO N N 15 . . 1 1 48 48 PRO HN H 1 . 11.3830 . . 1.0000 . . . . 45 PRO N . 45 PRO HN 15691 1 41 DNH . 1 1 49 49 PHE N N 15 . . 1 1 49 49 PHE HN H 1 . 13.1440 . . 1.0000 . . . . 46 PHE N . 46 PHE HN 15691 1 42 DNH . 1 1 50 50 LYS N N 15 . . 1 1 50 50 LYS HN H 1 . 11.9840 . . 1.0000 . . . . 47 LYS N . 47 LYS HN 15691 1 stop_ save_