data_52892 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52892 _Entry.Title ; Backbone resonance assignments for SEP15 cysteine-rich domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-02-04 _Entry.Accession_date 2025-02-04 _Entry.Last_release_date 2025-02-04 _Entry.Original_release_date 2025-02-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Backbone resonances assignments and amide RDCs are provided for the cysteine-rich domain of human SEP15' _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.ORCID _Entry_author.Entry_ID 1 Robert Williams . V. . 0000-0003-1839-6122 52892 2 Lila Gierasch . M. . . 52892 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 52892 assigned_chemical_shifts 1 52892 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 146 52892 '15N chemical shifts' 47 52892 '1H chemical shifts' 92 52892 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-08-27 . original BMRB . 52892 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52892 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40832263 _Citation.DOI 10.1101/2025.08.11.669745 _Citation.Full_citation . _Citation.Title ; The cysteine-rich domain of SEP15, a selenoprotein co-chaperone of the ER chaperone, UDP-glucose:glycoprotein glucosyltransferase, adopts a novel fold ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details 'bioRxiv: doi: 10.1101/2025.08.11.669745' 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Robert Williams . V. . . 52892 1 2 Kevin Guay . P. . . 52892 1 3 Owen 'Hurlbut Lesk' . . . . 52892 1 4 Daniel Hebert . N. . . 52892 1 5 Lila Gierasch . M. . . 52892 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52892 _Assembly.ID 1 _Assembly.Name 'SEP15 CRD' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 CRD 1 $entity_1 . . yes native no no . . . 52892 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . . . 52892 1 2 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 52892 1 3 disulfide single . 1 . 1 CYS 24 24 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 52892 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52892 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; FGAEFSSEACRELGFSSNLL CSSCDLLGQFNLLQLDPDCR GCCQEEAQFETK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; This construct represents the mature form of SEP15 CRD following ER signal sequence cleavage. It comprises residues 32 to 81 from Uniprot entry O60613. ; _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 52 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes Uniprot O60613 . SEP15 . . . . . . . . . . . . . . 52892 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Oxidoreductase 52892 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 . PHE . 52892 1 2 . GLY . 52892 1 3 . ALA . 52892 1 4 . GLU . 52892 1 5 . PHE . 52892 1 6 . SER . 52892 1 7 . SER . 52892 1 8 . GLU . 52892 1 9 . ALA . 52892 1 10 . CYS . 52892 1 11 . ARG . 52892 1 12 . GLU . 52892 1 13 . LEU . 52892 1 14 . GLY . 52892 1 15 . PHE . 52892 1 16 . SER . 52892 1 17 . SER . 52892 1 18 . ASN . 52892 1 19 . LEU . 52892 1 20 . LEU . 52892 1 21 . CYS . 52892 1 22 . SER . 52892 1 23 . SER . 52892 1 24 . CYS . 52892 1 25 . ASP . 52892 1 26 . LEU . 52892 1 27 . LEU . 52892 1 28 . GLY . 52892 1 29 . GLN . 52892 1 30 . PHE . 52892 1 31 . ASN . 52892 1 32 . LEU . 52892 1 33 . LEU . 52892 1 34 . GLN . 52892 1 35 . LEU . 52892 1 36 . ASP . 52892 1 37 . PRO . 52892 1 38 . ASP . 52892 1 39 . CYS . 52892 1 40 . ARG . 52892 1 41 . GLY . 52892 1 42 . CYS . 52892 1 43 . CYS . 52892 1 44 . GLN . 52892 1 45 . GLU . 52892 1 46 . GLU . 52892 1 47 . ALA . 52892 1 48 . GLN . 52892 1 49 . PHE . 52892 1 50 . GLU . 52892 1 51 . THR . 52892 1 52 . LYS . 52892 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 . PHE 1 1 52892 1 . GLY 2 2 52892 1 . ALA 3 3 52892 1 . GLU 4 4 52892 1 . PHE 5 5 52892 1 . SER 6 6 52892 1 . SER 7 7 52892 1 . GLU 8 8 52892 1 . ALA 9 9 52892 1 . CYS 10 10 52892 1 . ARG 11 11 52892 1 . GLU 12 12 52892 1 . LEU 13 13 52892 1 . GLY 14 14 52892 1 . PHE 15 15 52892 1 . SER 16 16 52892 1 . SER 17 17 52892 1 . ASN 18 18 52892 1 . LEU 19 19 52892 1 . LEU 20 20 52892 1 . CYS 21 21 52892 1 . SER 22 22 52892 1 . SER 23 23 52892 1 . CYS 24 24 52892 1 . ASP 25 25 52892 1 . LEU 26 26 52892 1 . LEU 27 27 52892 1 . GLY 28 28 52892 1 . GLN 29 29 52892 1 . PHE 30 30 52892 1 . ASN 31 31 52892 1 . LEU 32 32 52892 1 . LEU 33 33 52892 1 . GLN 34 34 52892 1 . LEU 35 35 52892 1 . ASP 36 36 52892 1 . PRO 37 37 52892 1 . ASP 38 38 52892 1 . CYS 39 39 52892 1 . ARG 40 40 52892 1 . GLY 41 41 52892 1 . CYS 42 42 52892 1 . CYS 43 43 52892 1 . GLN 44 44 52892 1 . GLU 45 45 52892 1 . GLU 46 46 52892 1 . ALA 47 47 52892 1 . GLN 48 48 52892 1 . PHE 49 49 52892 1 . GLU 50 50 52892 1 . THR 51 51 52892 1 . LYS 52 52 52892 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52892 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 52892 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52892 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli SHuffle . . plasmid . . pET29 . . . 52892 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52892 _Sample.ID 1 _Sample.Name 15N-CRD _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SEP15 CRD' [U-15N] . . 1 $entity_1 . . 300 . . uM . . . . 52892 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52892 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52892 1 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 52892 1 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 52892 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52892 _Sample.ID 2 _Sample.Name '15N Pf1-aligned CRD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SEP15 CRD' [U-15N] . . 1 $entity_1 . . 300 . . uM . . . . 52892 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52892 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52892 2 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 52892 2 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 52892 2 6 'Pf1 phage' 'natural abundance' . . . . . . 15 . . mg/mL . . . . 52892 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 52892 _Sample.ID 3 _Sample.Name '15N, 13C CRD' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'SEP15 CRD' '[U-13C; U-15N]' . . 1 $entity_1 . . 300 . . uM . . . . 52892 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52892 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 52892 3 4 DSS 'natural abundance' . . . . . . 10 . . uM . . . . 52892 3 5 'sodium azide' 'natural abundance' . . . . . . 0.02 . . w/v . . . . 52892 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52892 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Condition 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' 200 . mM 52892 1 pH 7.4 . pH 52892 1 pressure 1 . atm 52892 1 temperature 298 . K 52892 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52892 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52892 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52892 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52892 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52892 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52892 3 'data analysis' . 52892 3 'peak picking' . 52892 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52892 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52892 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 2 '3D 1H-15N TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 3 '3D HNCA' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 4 '3D HNCO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 5 '3D CBCA(CO)NH' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 6 '3D HNCACB' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 7 '3D HN(CA)CO' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 8 '3D HN(CO)CA' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52892 1 9 IPAP-HSQC no no yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Interleaved IPAP-HSQC experiment for measuring NH RDCs in the indirect dimension.' 52892 1 10 IPAP-HSQC no no yes . . . . . . . . . . 3 $sample_3 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Interleaved IPAP-HSQC experiment for measuring NH RDCs in the indirect dimension.' 52892 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52892 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'DSS referencing' _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52892 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52892 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52892 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_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52892 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CRD Assignments' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52892 1 3 '3D HNCA' . . . 52892 1 4 '3D HNCO' . . . 52892 1 5 '3D CBCA(CO)NH' . . . 52892 1 6 '3D HNCACB' . . . 52892 1 7 '3D HN(CA)CO' . . . 52892 1 8 '3D HN(CO)CA' . . . 52892 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 1 $software_1 . . 52892 1 2 $software_2 . . 52892 1 3 $software_3 . . 52892 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 GLY C C 13 173.682 0 . 1 . . . . . 2 GLY C . 52892 1 2 . 1 . 1 2 2 GLY CA C 13 45.088 0 . 1 . . . . . 2 GLY CA . 52892 1 3 . 1 . 1 3 3 ALA H H 1 8.356 0 . 1 . . . . . 3 ALA H . 52892 1 4 . 1 . 1 3 3 ALA C C 13 177.89 0 . 1 . . . . . 3 ALA C . 52892 1 5 . 1 . 1 3 3 ALA CA C 13 53.204 0 . 1 . . . . . 3 ALA CA . 52892 1 6 . 1 . 1 3 3 ALA CB C 13 19.058 0 . 1 . . . . . 3 ALA CB . 52892 1 7 . 1 . 1 3 3 ALA N N 15 124.164 0 . 1 . . . . . 3 ALA N . 52892 1 8 . 1 . 1 4 4 GLU H H 1 8.514 0 . 1 . . . . . 4 GLU H . 52892 1 9 . 1 . 1 4 4 GLU HA H 1 4.187 0 . 1 . . . . . 4 GLU HA . 52892 1 10 . 1 . 1 4 4 GLU C C 13 176.112 0 . 1 . . . . . 4 GLU C . 52892 1 11 . 1 . 1 4 4 GLU CA C 13 56.845 0 . 1 . . . . . 4 GLU CA . 52892 1 12 . 1 . 1 4 4 GLU CB C 13 29.69 0 . 1 . . . . . 4 GLU CB . 52892 1 13 . 1 . 1 4 4 GLU N N 15 118.524 0 . 1 . . . . . 4 GLU N . 52892 1 14 . 1 . 1 5 5 PHE H H 1 8.193 0 . 1 . . . . . 5 PHE H . 52892 1 15 . 1 . 1 5 5 PHE HA H 1 4.626 0 . 1 . . . . . 5 PHE HA . 52892 1 16 . 1 . 1 5 5 PHE C C 13 175.046 0 . 1 . . . . . 5 PHE C . 52892 1 17 . 1 . 1 5 5 PHE CA C 13 57.41 0 . 1 . . . . . 5 PHE CA . 52892 1 18 . 1 . 1 5 5 PHE CB C 13 40.13 0 . 1 . . . . . 5 PHE CB . 52892 1 19 . 1 . 1 5 5 PHE N N 15 120.208 0 . 1 . . . . . 5 PHE N . 52892 1 20 . 1 . 1 6 6 SER H H 1 7.862 0 . 1 . . . . . 6 SER H . 52892 1 21 . 1 . 1 6 6 SER HA H 1 4.367 0 . 1 . . . . . 6 SER HA . 52892 1 22 . 1 . 1 6 6 SER C C 13 174.423 0 . 1 . . . . . 6 SER C . 52892 1 23 . 1 . 1 6 6 SER CA C 13 57.379 0 . 1 . . . . . 6 SER CA . 52892 1 24 . 1 . 1 6 6 SER CB C 13 64.733 0 . 1 . . . . . 6 SER CB . 52892 1 25 . 1 . 1 6 6 SER N N 15 115.589 0 . 1 . . . . . 6 SER N . 52892 1 26 . 1 . 1 7 7 SER C C 13 176.853 0 . 1 . . . . . 7 SER C . 52892 1 27 . 1 . 1 7 7 SER CA C 13 60.865 0 . 1 . . . . . 7 SER CA . 52892 1 28 . 1 . 1 7 7 SER CB C 13 63.042 0 . 1 . . . . . 7 SER CB . 52892 1 29 . 1 . 1 8 8 GLU H H 1 8.7 0 . 1 . . . . . 8 GLU H . 52892 1 30 . 1 . 1 8 8 GLU HA H 1 4.041 0 . 1 . . . . . 8 GLU HA . 52892 1 31 . 1 . 1 8 8 GLU C C 13 178.387 0 . 1 . . . . . 8 GLU C . 52892 1 32 . 1 . 1 8 8 GLU CA C 13 59.618 0 . 1 . . . . . 8 GLU CA . 52892 1 33 . 1 . 1 8 8 GLU CB C 13 29.214 0 . 1 . . . . . 8 GLU CB . 52892 1 34 . 1 . 1 8 8 GLU N N 15 121.806 0 . 1 . . . . . 8 GLU N . 52892 1 35 . 1 . 1 9 9 ALA H H 1 7.991 0 . 1 . . . . . 9 ALA H . 52892 1 36 . 1 . 1 9 9 ALA HA H 1 4.158 0 . 1 . . . . . 9 ALA HA . 52892 1 37 . 1 . 1 9 9 ALA C C 13 180.881 0 . 1 . . . . . 9 ALA C . 52892 1 38 . 1 . 1 9 9 ALA CA C 13 55.062 0 . 1 . . . . . 9 ALA CA . 52892 1 39 . 1 . 1 9 9 ALA CB C 13 18.254 0 . 1 . . . . . 9 ALA CB . 52892 1 40 . 1 . 1 9 9 ALA N N 15 123.144 0 . 1 . . . . . 9 ALA N . 52892 1 41 . 1 . 1 10 10 CYS H H 1 8.27 0 . 1 . . . . . 10 CYS H . 52892 1 42 . 1 . 1 10 10 CYS HA H 1 4.517 0 . 1 . . . . . 10 CYS HA . 52892 1 43 . 1 . 1 10 10 CYS C C 13 176.502 0 . 1 . . . . . 10 CYS C . 52892 1 44 . 1 . 1 10 10 CYS CA C 13 59.502 0 . 1 . . . . . 10 CYS CA . 52892 1 45 . 1 . 1 10 10 CYS CB C 13 40.009 0 . 1 . . . . . 10 CYS CB . 52892 1 46 . 1 . 1 10 10 CYS N N 15 116.169 0 . 1 . . . . . 10 CYS N . 52892 1 47 . 1 . 1 11 11 ARG H H 1 8.07 0 . 1 . . . . . 11 ARG H . 52892 1 48 . 1 . 1 11 11 ARG HA H 1 4.297 0 . 1 . . . . . 11 ARG HA . 52892 1 49 . 1 . 1 11 11 ARG C C 13 180.978 0 . 1 . . . . . 11 ARG C . 52892 1 50 . 1 . 1 11 11 ARG CA C 13 59.008 0 . 1 . . . . . 11 ARG CA . 52892 1 51 . 1 . 1 11 11 ARG CB C 13 29.802 0 . 1 . . . . . 11 ARG CB . 52892 1 52 . 1 . 1 11 11 ARG N N 15 121.034 0 . 1 . . . . . 11 ARG N . 52892 1 53 . 1 . 1 12 12 GLU H H 1 8.048 0 . 1 . . . . . 12 GLU H . 52892 1 54 . 1 . 1 12 12 GLU HA H 1 4.043 0 . 1 . . . . . 12 GLU HA . 52892 1 55 . 1 . 1 12 12 GLU C C 13 178.385 0 . 1 . . . . . 12 GLU C . 52892 1 56 . 1 . 1 12 12 GLU CA C 13 58.984 0 . 1 . . . . . 12 GLU CA . 52892 1 57 . 1 . 1 12 12 GLU CB C 13 29.329 0 . 1 . . . . . 12 GLU CB . 52892 1 58 . 1 . 1 12 12 GLU N N 15 121.128 0 . 1 . . . . . 12 GLU N . 52892 1 59 . 1 . 1 13 13 LEU H H 1 7.475 0 . 1 . . . . . 13 LEU H . 52892 1 60 . 1 . 1 13 13 LEU HA H 1 4.123 0 . 1 . . . . . 13 LEU HA . 52892 1 61 . 1 . 1 13 13 LEU C C 13 176.759 0 . 1 . . . . . 13 LEU C . 52892 1 62 . 1 . 1 13 13 LEU CA C 13 55.729 0 . 1 . . . . . 13 LEU CA . 52892 1 63 . 1 . 1 13 13 LEU CB C 13 42.896 0 . 1 . . . . . 13 LEU CB . 52892 1 64 . 1 . 1 13 13 LEU N N 15 118.245 0 . 1 . . . . . 13 LEU N . 52892 1 65 . 1 . 1 14 14 GLY H H 1 7.583 0 . 1 . . . . . 14 GLY H . 52892 1 66 . 1 . 1 14 14 GLY HA2 H 1 4.089 0 . 2 . . . . . 14 GLY HA2 . 52892 1 67 . 1 . 1 14 14 GLY HA3 H 1 3.579 0 . 2 . . . . . 14 GLY HA3 . 52892 1 68 . 1 . 1 14 14 GLY C C 13 173.687 0 . 1 . . . . . 14 GLY C . 52892 1 69 . 1 . 1 14 14 GLY CA C 13 44.915 0 . 1 . . . . . 14 GLY CA . 52892 1 70 . 1 . 1 14 14 GLY N N 15 104.838 0 . 1 . . . . . 14 GLY N . 52892 1 71 . 1 . 1 15 15 PHE H H 1 7.419 0 . 1 . . . . . 15 PHE H . 52892 1 72 . 1 . 1 15 15 PHE HA H 1 5.127 0 . 1 . . . . . 15 PHE HA . 52892 1 73 . 1 . 1 15 15 PHE C C 13 176.551 0 . 1 . . . . . 15 PHE C . 52892 1 74 . 1 . 1 15 15 PHE CA C 13 55.921 0 . 1 . . . . . 15 PHE CA . 52892 1 75 . 1 . 1 15 15 PHE CB C 13 39.838 0 . 1 . . . . . 15 PHE CB . 52892 1 76 . 1 . 1 15 15 PHE N N 15 117.509 0 . 1 . . . . . 15 PHE N . 52892 1 77 . 1 . 1 16 16 SER H H 1 8.188 0 . 1 . . . . . 16 SER H . 52892 1 78 . 1 . 1 16 16 SER CA C 13 57.642 0 . 1 . . . . . 16 SER CA . 52892 1 79 . 1 . 1 16 16 SER CB C 13 64.576 0 . 1 . . . . . 16 SER CB . 52892 1 80 . 1 . 1 16 16 SER N N 15 116.905 0 . 1 . . . . . 16 SER N . 52892 1 81 . 1 . 1 17 17 SER C C 13 174.32 0 . 1 . . . . . 17 SER C . 52892 1 82 . 1 . 1 17 17 SER CA C 13 60.579 0 . 1 . . . . . 17 SER CA . 52892 1 83 . 1 . 1 17 17 SER CB C 13 62.869 0 . 1 . . . . . 17 SER CB . 52892 1 84 . 1 . 1 18 18 ASN H H 1 8.103 0 . 1 . . . . . 18 ASN H . 52892 1 85 . 1 . 1 18 18 ASN C C 13 174.03 0 . 1 . . . . . 18 ASN C . 52892 1 86 . 1 . 1 18 18 ASN CA C 13 52.011 0 . 1 . . . . . 18 ASN CA . 52892 1 87 . 1 . 1 18 18 ASN CB C 13 37.938 0 . 1 . . . . . 18 ASN CB . 52892 1 88 . 1 . 1 18 18 ASN N N 15 118.557 0 . 1 . . . . . 18 ASN N . 52892 1 89 . 1 . 1 19 19 LEU H H 1 6.917 0 . 1 . . . . . 19 LEU H . 52892 1 90 . 1 . 1 19 19 LEU HA H 1 4.015 0 . 1 . . . . . 19 LEU HA . 52892 1 91 . 1 . 1 19 19 LEU C C 13 175.522 0 . 1 . . . . . 19 LEU C . 52892 1 92 . 1 . 1 19 19 LEU CA C 13 55.808 0 . 1 . . . . . 19 LEU CA . 52892 1 93 . 1 . 1 19 19 LEU CB C 13 43.082 0 . 1 . . . . . 19 LEU CB . 52892 1 94 . 1 . 1 19 19 LEU N N 15 120.71 0 . 1 . . . . . 19 LEU N . 52892 1 95 . 1 . 1 20 20 LEU H H 1 8.333 0 . 1 . . . . . 20 LEU H . 52892 1 96 . 1 . 1 20 20 LEU C C 13 179.494 0 . 1 . . . . . 20 LEU C . 52892 1 97 . 1 . 1 20 20 LEU CA C 13 52.982 0 . 1 . . . . . 20 LEU CA . 52892 1 98 . 1 . 1 20 20 LEU CB C 13 43.371 0 . 1 . . . . . 20 LEU CB . 52892 1 99 . 1 . 1 20 20 LEU N N 15 131.017 0 . 1 . . . . . 20 LEU N . 52892 1 100 . 1 . 1 21 21 CYS H H 1 8.77 0 . 1 . . . . . 21 CYS H . 52892 1 101 . 1 . 1 21 21 CYS HA H 1 4.486 0 . 1 . . . . . 21 CYS HA . 52892 1 102 . 1 . 1 21 21 CYS C C 13 177.574 0 . 1 . . . . . 21 CYS C . 52892 1 103 . 1 . 1 21 21 CYS CA C 13 57.38 0 . 1 . . . . . 21 CYS CA . 52892 1 104 . 1 . 1 21 21 CYS CB C 13 39.443 0 . 1 . . . . . 21 CYS CB . 52892 1 105 . 1 . 1 21 21 CYS N N 15 122.497 0 . 1 . . . . . 21 CYS N . 52892 1 106 . 1 . 1 22 22 SER H H 1 8.61 0 . 1 . . . . . 22 SER H . 52892 1 107 . 1 . 1 22 22 SER HA H 1 4.217 0 . 1 . . . . . 22 SER HA . 52892 1 108 . 1 . 1 22 22 SER C C 13 177.714 0 . 1 . . . . . 22 SER C . 52892 1 109 . 1 . 1 22 22 SER CA C 13 60.196 0 . 1 . . . . . 22 SER CA . 52892 1 110 . 1 . 1 22 22 SER CB C 13 61.721 0 . 1 . . . . . 22 SER CB . 52892 1 111 . 1 . 1 22 22 SER N N 15 115.512 0 . 1 . . . . . 22 SER N . 52892 1 112 . 1 . 1 23 23 SER H H 1 7.95 0 . 1 . . . . . 23 SER H . 52892 1 113 . 1 . 1 23 23 SER HA H 1 4.429 0 . 1 . . . . . 23 SER HA . 52892 1 114 . 1 . 1 23 23 SER C C 13 176.527 0 . 1 . . . . . 23 SER C . 52892 1 115 . 1 . 1 23 23 SER CA C 13 60.699 0 . 1 . . . . . 23 SER CA . 52892 1 116 . 1 . 1 23 23 SER CB C 13 61.623 0 . 1 . . . . . 23 SER CB . 52892 1 117 . 1 . 1 23 23 SER N N 15 119.09 0 . 1 . . . . . 23 SER N . 52892 1 118 . 1 . 1 24 24 CYS H H 1 7.786 0 . 1 . . . . . 24 CYS H . 52892 1 119 . 1 . 1 24 24 CYS HA H 1 4.552 0 . 1 . . . . . 24 CYS HA . 52892 1 120 . 1 . 1 24 24 CYS C C 13 176.977 0 . 1 . . . . . 24 CYS C . 52892 1 121 . 1 . 1 24 24 CYS CA C 13 55.463 0 . 1 . . . . . 24 CYS CA . 52892 1 122 . 1 . 1 24 24 CYS CB C 13 35.803 0 . 1 . . . . . 24 CYS CB . 52892 1 123 . 1 . 1 24 24 CYS N N 15 117.603 0 . 1 . . . . . 24 CYS N . 52892 1 124 . 1 . 1 25 25 ASP H H 1 7.365 0 . 1 . . . . . 25 ASP H . 52892 1 125 . 1 . 1 25 25 ASP HA H 1 4.499 0 . 1 . . . . . 25 ASP HA . 52892 1 126 . 1 . 1 25 25 ASP C C 13 176.809 0 . 1 . . . . . 25 ASP C . 52892 1 127 . 1 . 1 25 25 ASP CA C 13 56.661 0 . 1 . . . . . 25 ASP CA . 52892 1 128 . 1 . 1 25 25 ASP CB C 13 40.159 0 . 1 . . . . . 25 ASP CB . 52892 1 129 . 1 . 1 25 25 ASP N N 15 117.235 0 . 1 . . . . . 25 ASP N . 52892 1 130 . 1 . 1 26 26 LEU H H 1 7.69 0 . 1 . . . . . 26 LEU H . 52892 1 131 . 1 . 1 26 26 LEU HA H 1 4.436 0 . 1 . . . . . 26 LEU HA . 52892 1 132 . 1 . 1 26 26 LEU C C 13 177.651 0 . 1 . . . . . 26 LEU C . 52892 1 133 . 1 . 1 26 26 LEU CA C 13 54.855 0 . 1 . . . . . 26 LEU CA . 52892 1 134 . 1 . 1 26 26 LEU CB C 13 41.896 0 . 1 . . . . . 26 LEU CB . 52892 1 135 . 1 . 1 26 26 LEU N N 15 119.308 0 . 1 . . . . . 26 LEU N . 52892 1 136 . 1 . 1 27 27 LEU H H 1 7.247 0 . 1 . . . . . 27 LEU H . 52892 1 137 . 1 . 1 27 27 LEU C C 13 179.93 0 . 1 . . . . . 27 LEU C . 52892 1 138 . 1 . 1 27 27 LEU CA C 13 58.619 0 . 1 . . . . . 27 LEU CA . 52892 1 139 . 1 . 1 27 27 LEU CB C 13 41.269 0 . 1 . . . . . 27 LEU CB . 52892 1 140 . 1 . 1 27 27 LEU N N 15 118.052 0 . 1 . . . . . 27 LEU N . 52892 1 141 . 1 . 1 28 28 GLY H H 1 8.988 0 . 1 . . . . . 28 GLY H . 52892 1 142 . 1 . 1 28 28 GLY HA2 H 1 4.002 0 . 2 . . . . . 28 GLY HA2 . 52892 1 143 . 1 . 1 28 28 GLY HA3 H 1 3.776 0 . 2 . . . . . 28 GLY HA3 . 52892 1 144 . 1 . 1 28 28 GLY C C 13 176.88 0 . 1 . . . . . 28 GLY C . 52892 1 145 . 1 . 1 28 28 GLY CA C 13 46.937 0 . 1 . . . . . 28 GLY CA . 52892 1 146 . 1 . 1 28 28 GLY N N 15 106.955 0 . 1 . . . . . 28 GLY N . 52892 1 147 . 1 . 1 29 29 GLN H H 1 7.897 0 . 1 . . . . . 29 GLN H . 52892 1 148 . 1 . 1 29 29 GLN HA H 1 4.116 0 . 1 . . . . . 29 GLN HA . 52892 1 149 . 1 . 1 29 29 GLN C C 13 175.445 0 . 1 . . . . . 29 GLN C . 52892 1 150 . 1 . 1 29 29 GLN CA C 13 58.307 0 . 1 . . . . . 29 GLN CA . 52892 1 151 . 1 . 1 29 29 GLN CB C 13 28.108 0 . 1 . . . . . 29 GLN CB . 52892 1 152 . 1 . 1 29 29 GLN N N 15 120.847 0 . 1 . . . . . 29 GLN N . 52892 1 153 . 1 . 1 30 30 PHE H H 1 6.879 0 . 1 . . . . . 30 PHE H . 52892 1 154 . 1 . 1 30 30 PHE HA H 1 4.912 0 . 1 . . . . . 30 PHE HA . 52892 1 155 . 1 . 1 30 30 PHE C C 13 174.489 0 . 1 . . . . . 30 PHE C . 52892 1 156 . 1 . 1 30 30 PHE CA C 13 54.93 0 . 1 . . . . . 30 PHE CA . 52892 1 157 . 1 . 1 30 30 PHE CB C 13 40.193 0 . 1 . . . . . 30 PHE CB . 52892 1 158 . 1 . 1 30 30 PHE N N 15 114.315 0 . 1 . . . . . 30 PHE N . 52892 1 159 . 1 . 1 31 31 ASN H H 1 7.745 0 . 1 . . . . . 31 ASN H . 52892 1 160 . 1 . 1 31 31 ASN HA H 1 4.497 0 . 1 . . . . . 31 ASN HA . 52892 1 161 . 1 . 1 31 31 ASN C C 13 175.213 0 . 1 . . . . . 31 ASN C . 52892 1 162 . 1 . 1 31 31 ASN CA C 13 54.658 0 . 1 . . . . . 31 ASN CA . 52892 1 163 . 1 . 1 31 31 ASN CB C 13 37.165 0 . 1 . . . . . 31 ASN CB . 52892 1 164 . 1 . 1 31 31 ASN N N 15 113.646 0 . 1 . . . . . 31 ASN N . 52892 1 165 . 1 . 1 32 32 LEU H H 1 7.555 0 . 1 . . . . . 32 LEU H . 52892 1 166 . 1 . 1 32 32 LEU HA H 1 4.941 0 . 1 . . . . . 32 LEU HA . 52892 1 167 . 1 . 1 32 32 LEU C C 13 178.054 0 . 1 . . . . . 32 LEU C . 52892 1 168 . 1 . 1 32 32 LEU CA C 13 53.303 0 . 1 . . . . . 32 LEU CA . 52892 1 169 . 1 . 1 32 32 LEU CB C 13 43.294 0 . 1 . . . . . 32 LEU CB . 52892 1 170 . 1 . 1 32 32 LEU N N 15 116.825 0 . 1 . . . . . 32 LEU N . 52892 1 171 . 1 . 1 33 33 LEU H H 1 8.163 0 . 1 . . . . . 33 LEU H . 52892 1 172 . 1 . 1 33 33 LEU C C 13 179.827 0 . 1 . . . . . 33 LEU C . 52892 1 173 . 1 . 1 33 33 LEU CA C 13 58.398 0 . 1 . . . . . 33 LEU CA . 52892 1 174 . 1 . 1 33 33 LEU CB C 13 41.386 0 . 1 . . . . . 33 LEU CB . 52892 1 175 . 1 . 1 33 33 LEU N N 15 120.185 0 . 1 . . . . . 33 LEU N . 52892 1 176 . 1 . 1 34 34 GLN H H 1 9.406 0 . 1 . . . . . 34 GLN H . 52892 1 177 . 1 . 1 34 34 GLN HA H 1 4.252 0 . 1 . . . . . 34 GLN HA . 52892 1 178 . 1 . 1 34 34 GLN C C 13 176.972 0 . 1 . . . . . 34 GLN C . 52892 1 179 . 1 . 1 34 34 GLN CA C 13 58.085 0 . 1 . . . . . 34 GLN CA . 52892 1 180 . 1 . 1 34 34 GLN CB C 13 26.916 0 . 1 . . . . . 34 GLN CB . 52892 1 181 . 1 . 1 34 34 GLN N N 15 119.505 0 . 1 . . . . . 34 GLN N . 52892 1 182 . 1 . 1 35 35 LEU H H 1 8.002 0 . 1 . . . . . 35 LEU H . 52892 1 183 . 1 . 1 35 35 LEU HA H 1 4.703 0 . 1 . . . . . 35 LEU HA . 52892 1 184 . 1 . 1 35 35 LEU C C 13 177.195 0 . 1 . . . . . 35 LEU C . 52892 1 185 . 1 . 1 35 35 LEU CA C 13 54.997 0 . 1 . . . . . 35 LEU CA . 52892 1 186 . 1 . 1 35 35 LEU CB C 13 40.764 0 . 1 . . . . . 35 LEU CB . 52892 1 187 . 1 . 1 35 35 LEU N N 15 118.908 0 . 1 . . . . . 35 LEU N . 52892 1 188 . 1 . 1 36 36 ASP H H 1 7.854 0 . 1 . . . . . 36 ASP H . 52892 1 189 . 1 . 1 36 36 ASP CA C 13 60.452 0 . 1 . . . . . 36 ASP CA . 52892 1 190 . 1 . 1 36 36 ASP N N 15 120.578 0 . 1 . . . . . 36 ASP N . 52892 1 191 . 1 . 1 37 37 PRO C C 13 180.142 0 . 1 . . . . . 37 PRO C . 52892 1 192 . 1 . 1 37 37 PRO CA C 13 66.742 0 . 1 . . . . . 37 PRO CA . 52892 1 193 . 1 . 1 37 37 PRO CB C 13 30.636 0 . 1 . . . . . 37 PRO CB . 52892 1 194 . 1 . 1 38 38 ASP H H 1 7.712 0 . 1 . . . . . 38 ASP H . 52892 1 195 . 1 . 1 38 38 ASP HA H 1 4.497 0 . 1 . . . . . 38 ASP HA . 52892 1 196 . 1 . 1 38 38 ASP C C 13 177.233 0 . 1 . . . . . 38 ASP C . 52892 1 197 . 1 . 1 38 38 ASP CA C 13 57.008 0 . 1 . . . . . 38 ASP CA . 52892 1 198 . 1 . 1 38 38 ASP CB C 13 41.321 0 . 1 . . . . . 38 ASP CB . 52892 1 199 . 1 . 1 38 38 ASP N N 15 117.453 0 . 1 . . . . . 38 ASP N . 52892 1 200 . 1 . 1 39 39 CYS H H 1 8.74 0 . 1 . . . . . 39 CYS H . 52892 1 201 . 1 . 1 39 39 CYS HA H 1 3.139 0 . 1 . . . . . 39 CYS HA . 52892 1 202 . 1 . 1 39 39 CYS C C 13 176.877 0 . 1 . . . . . 39 CYS C . 52892 1 203 . 1 . 1 39 39 CYS CA C 13 61.198 0 . 1 . . . . . 39 CYS CA . 52892 1 204 . 1 . 1 39 39 CYS CB C 13 39.551 0 . 1 . . . . . 39 CYS CB . 52892 1 205 . 1 . 1 39 39 CYS N N 15 120.796 0 . 1 . . . . . 39 CYS N . 52892 1 206 . 1 . 1 40 40 ARG H H 1 8.39 0 . 1 . . . . . 40 ARG H . 52892 1 207 . 1 . 1 40 40 ARG HA H 1 4.263 0 . 1 . . . . . 40 ARG HA . 52892 1 208 . 1 . 1 40 40 ARG C C 13 178.618 0 . 1 . . . . . 40 ARG C . 52892 1 209 . 1 . 1 40 40 ARG CA C 13 57.423 0 . 1 . . . . . 40 ARG CA . 52892 1 210 . 1 . 1 40 40 ARG CB C 13 28.409 0 . 1 . . . . . 40 ARG CB . 52892 1 211 . 1 . 1 40 40 ARG N N 15 116.12 0 . 1 . . . . . 40 ARG N . 52892 1 212 . 1 . 1 41 41 GLY H H 1 7.443 0 . 1 . . . . . 41 GLY H . 52892 1 213 . 1 . 1 41 41 GLY HA2 H 1 2.799 0 . 2 . . . . . 41 GLY HA2 . 52892 1 214 . 1 . 1 41 41 GLY HA3 H 1 3.854 0 . 2 . . . . . 41 GLY HA3 . 52892 1 215 . 1 . 1 41 41 GLY C C 13 174.754 0 . 1 . . . . . 41 GLY C . 52892 1 216 . 1 . 1 41 41 GLY CA C 13 45.151 0 . 1 . . . . . 41 GLY CA . 52892 1 217 . 1 . 1 41 41 GLY N N 15 105.542 0 . 1 . . . . . 41 GLY N . 52892 1 218 . 1 . 1 42 42 CYS H H 1 7.231 0 . 1 . . . . . 42 CYS H . 52892 1 219 . 1 . 1 42 42 CYS HA H 1 4.813 0 . 1 . . . . . 42 CYS HA . 52892 1 220 . 1 . 1 42 42 CYS C C 13 174.278 0 . 1 . . . . . 42 CYS C . 52892 1 221 . 1 . 1 42 42 CYS CA C 13 56.106 0 . 1 . . . . . 42 CYS CA . 52892 1 222 . 1 . 1 42 42 CYS CB C 13 42.898 0 . 1 . . . . . 42 CYS CB . 52892 1 223 . 1 . 1 42 42 CYS N N 15 115.932 0 . 1 . . . . . 42 CYS N . 52892 1 224 . 1 . 1 43 43 CYS H H 1 7.496 0 . 1 . . . . . 43 CYS H . 52892 1 225 . 1 . 1 43 43 CYS HA H 1 4.411 0 . 1 . . . . . 43 CYS HA . 52892 1 226 . 1 . 1 43 43 CYS C C 13 172.308 0 . 1 . . . . . 43 CYS C . 52892 1 227 . 1 . 1 43 43 CYS CA C 13 55.087 0 . 1 . . . . . 43 CYS CA . 52892 1 228 . 1 . 1 43 43 CYS CB C 13 43.092 0 . 1 . . . . . 43 CYS CB . 52892 1 229 . 1 . 1 43 43 CYS N N 15 118.029 0 . 1 . . . . . 43 CYS N . 52892 1 230 . 1 . 1 44 44 GLN H H 1 8.795 0 . 1 . . . . . 44 GLN H . 52892 1 231 . 1 . 1 44 44 GLN HA H 1 4.635 0 . 1 . . . . . 44 GLN HA . 52892 1 232 . 1 . 1 44 44 GLN C C 13 175.486 0 . 1 . . . . . 44 GLN C . 52892 1 233 . 1 . 1 44 44 GLN CA C 13 54.238 0 . 1 . . . . . 44 GLN CA . 52892 1 234 . 1 . 1 44 44 GLN CB C 13 31.463 0 . 1 . . . . . 44 GLN CB . 52892 1 235 . 1 . 1 44 44 GLN CG C 13 33.685 0 . 1 . . . . . 44 GLN CG . 52892 1 236 . 1 . 1 44 44 GLN N N 15 119.988 0 . 1 . . . . . 44 GLN N . 52892 1 237 . 1 . 1 45 45 GLU H H 1 8.732 0 . 1 . . . . . 45 GLU H . 52892 1 238 . 1 . 1 45 45 GLU HA H 1 4.264 0 . 1 . . . . . 45 GLU HA . 52892 1 239 . 1 . 1 45 45 GLU C C 13 176.737 0 . 1 . . . . . 45 GLU C . 52892 1 240 . 1 . 1 45 45 GLU CA C 13 56.808 0 . 1 . . . . . 45 GLU CA . 52892 1 241 . 1 . 1 45 45 GLU CB C 13 30.293 0 . 1 . . . . . 45 GLU CB . 52892 1 242 . 1 . 1 45 45 GLU N N 15 124.769 0 . 1 . . . . . 45 GLU N . 52892 1 243 . 1 . 1 46 46 GLU H H 1 8.507 0 . 1 . . . . . 46 GLU H . 52892 1 244 . 1 . 1 46 46 GLU HA H 1 4.242 0 . 1 . . . . . 46 GLU HA . 52892 1 245 . 1 . 1 46 46 GLU C C 13 175.924 0 . 1 . . . . . 46 GLU C . 52892 1 246 . 1 . 1 46 46 GLU CA C 13 56.551 0 . 1 . . . . . 46 GLU CA . 52892 1 247 . 1 . 1 46 46 GLU CB C 13 31.202 0 . 1 . . . . . 46 GLU CB . 52892 1 248 . 1 . 1 46 46 GLU N N 15 121.164 0 . 1 . . . . . 46 GLU N . 52892 1 249 . 1 . 1 47 47 ALA H H 1 8.446 0 . 1 . . . . . 47 ALA H . 52892 1 250 . 1 . 1 47 47 ALA HA H 1 4.237 0 . 1 . . . . . 47 ALA HA . 52892 1 251 . 1 . 1 47 47 ALA HB1 H 1 1.308 0 . 1 . . . . . 47 ALA HB . 52892 1 252 . 1 . 1 47 47 ALA HB2 H 1 1.308 0 . 1 . . . . . 47 ALA HB . 52892 1 253 . 1 . 1 47 47 ALA HB3 H 1 1.308 0 . 1 . . . . . 47 ALA HB . 52892 1 254 . 1 . 1 47 47 ALA C C 13 177.434 0 . 1 . . . . . 47 ALA C . 52892 1 255 . 1 . 1 47 47 ALA CA C 13 52.513 0 . 1 . . . . . 47 ALA CA . 52892 1 256 . 1 . 1 47 47 ALA CB C 13 19.177 0 . 1 . . . . . 47 ALA CB . 52892 1 257 . 1 . 1 47 47 ALA N N 15 124.993 0 . 1 . . . . . 47 ALA N . 52892 1 258 . 1 . 1 48 48 GLN H H 1 8.213 0 . 1 . . . . . 48 GLN H . 52892 1 259 . 1 . 1 48 48 GLN HA H 1 4.258 0 . 1 . . . . . 48 GLN HA . 52892 1 260 . 1 . 1 48 48 GLN C C 13 175.602 0 . 1 . . . . . 48 GLN C . 52892 1 261 . 1 . 1 48 48 GLN CA C 13 55.643 0 . 1 . . . . . 48 GLN CA . 52892 1 262 . 1 . 1 48 48 GLN CB C 13 29.569 0 . 1 . . . . . 48 GLN CB . 52892 1 263 . 1 . 1 48 48 GLN N N 15 119.293 0 . 1 . . . . . 48 GLN N . 52892 1 264 . 1 . 1 49 49 PHE H H 1 8.154 0 . 1 . . . . . 49 PHE H . 52892 1 265 . 1 . 1 49 49 PHE C C 13 175.478 0 . 1 . . . . . 49 PHE C . 52892 1 266 . 1 . 1 49 49 PHE CA C 13 57.502 0 . 1 . . . . . 49 PHE CA . 52892 1 267 . 1 . 1 49 49 PHE CB C 13 39.675 0 . 1 . . . . . 49 PHE CB . 52892 1 268 . 1 . 1 49 49 PHE N N 15 120.951 0 . 1 . . . . . 49 PHE N . 52892 1 269 . 1 . 1 50 50 GLU H H 1 8.325 0 . 1 . . . . . 50 GLU H . 52892 1 270 . 1 . 1 50 50 GLU HA H 1 4.357 0 . 1 . . . . . 50 GLU HA . 52892 1 271 . 1 . 1 50 50 GLU C C 13 176.2 0 . 1 . . . . . 50 GLU C . 52892 1 272 . 1 . 1 50 50 GLU CA C 13 56.359 0 . 1 . . . . . 50 GLU CA . 52892 1 273 . 1 . 1 50 50 GLU CB C 13 30.736 0 . 1 . . . . . 50 GLU CB . 52892 1 274 . 1 . 1 50 50 GLU N N 15 122.443 0 . 1 . . . . . 50 GLU N . 52892 1 275 . 1 . 1 51 51 THR H H 1 8.251 0 . 1 . . . . . 51 THR H . 52892 1 276 . 1 . 1 51 51 THR HA H 1 4.313 0 . 1 . . . . . 51 THR HA . 52892 1 277 . 1 . 1 51 51 THR C C 13 173.599 0 . 1 . . . . . 51 THR C . 52892 1 278 . 1 . 1 51 51 THR CA C 13 61.907 0 . 1 . . . . . 51 THR CA . 52892 1 279 . 1 . 1 51 51 THR CB C 13 69.8 0 . 1 . . . . . 51 THR CB . 52892 1 280 . 1 . 1 51 51 THR N N 15 116.749 0 . 1 . . . . . 51 THR N . 52892 1 281 . 1 . 1 52 52 LYS H H 1 8.01 0 . 1 . . . . . 52 LYS H . 52892 1 282 . 1 . 1 52 52 LYS HA H 1 4.189 0 . 1 . . . . . 52 LYS HA . 52892 1 283 . 1 . 1 52 52 LYS C C 13 181.218 0 . 1 . . . . . 52 LYS C . 52892 1 284 . 1 . 1 52 52 LYS CA C 13 57.691 0 . 1 . . . . . 52 LYS CA . 52892 1 285 . 1 . 1 52 52 LYS N N 15 129.473 0 . 1 . . . . . 52 LYS N . 52892 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_RDCs_1 _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode RDCs_1 _RDC_list.Entry_ID 52892 _RDC_list.ID 1 _RDC_list.Name 'Pf1 NH RDCs' _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $sample_conditions_1 _RDC_list.Spectrometer_frequency_1H 600.2599716 _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 9 IPAP-HSQC . . . 52892 1 10 IPAP-HSQC . . . 52892 1 stop_ loop_ _RDC_software.Software_ID _RDC_software.Software_label _RDC_software.Method_ID _RDC_software.Method_label _RDC_software.Entry_ID _RDC_software.RDC_list_ID 1 $software_1 . . 52892 1 2 $software_2 . . 52892 1 3 $software_3 . . 52892 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 1DHN . 1 1 3 3 ALA H H 1 . . 1 1 3 3 ALA N N 15 . -2.79 . . . . . . . . . . . . . . 52892 1 2 1DHN . 1 1 4 4 GLU H H 1 . . 1 1 4 4 GLU N N 15 . -2.71 . . . . . . . . . . . . . . 52892 1 3 1DHN . 1 1 5 5 PHE H H 1 . . 1 1 5 5 PHE N N 15 . -7.07 . . . . . . . . . . . . . . 52892 1 4 1DHN . 1 1 6 6 SER H H 1 . . 1 1 6 6 SER N N 15 . -2.95 . . . . . . . . . . . . . . 52892 1 5 1DHN . 1 1 8 8 GLU H H 1 . . 1 1 8 8 GLU N N 15 . -12.76 . . . . . . . . . . . . . . 52892 1 6 1DHN . 1 1 9 9 ALA H H 1 . . 1 1 9 9 ALA N N 15 . -7.52 . . . . . . . . . . . . . . 52892 1 7 1DHN . 1 1 10 10 CYS H H 1 . . 1 1 10 10 CYS N N 15 . -10.06 . . . . . . . . . . . . . . 52892 1 8 1DHN . 1 1 11 11 ARG H H 1 . . 1 1 11 11 ARG N N 15 . -11.42 . . . . . . . . . . . . . . 52892 1 9 1DHN . 1 1 12 12 GLU H H 1 . . 1 1 12 12 GLU N N 15 . -9.45 . . . . . . . . . . . . . . 52892 1 10 1DHN . 1 1 13 13 LEU H H 1 . . 1 1 13 13 LEU N N 15 . -8.39 . . . . . . . . . . . . . . 52892 1 11 1DHN . 1 1 14 14 GLY H H 1 . . 1 1 14 14 GLY N N 15 . -5.79 . . . . . . . . . . . . . . 52892 1 12 1DHN . 1 1 15 15 PHE H H 1 . . 1 1 15 15 PHE N N 15 . -7.54 . . . . . . . . . . . . . . 52892 1 13 1DHN . 1 1 18 18 ASN H H 1 . . 1 1 18 18 ASN N N 15 . -2.84 . . . . . . . . . . . . . . 52892 1 14 1DHN . 1 1 19 19 LEU H H 1 . . 1 1 19 19 LEU N N 15 . -8.15 . . . . . . . . . . . . . . 52892 1 15 1DHN . 1 1 20 20 LEU H H 1 . . 1 1 20 20 LEU N N 15 . -8.06 . . . . . . . . . . . . . . 52892 1 16 1DHN . 1 1 21 21 CYS H H 1 . . 1 1 21 21 CYS N N 15 . -8.64 . . . . . . . . . . . . . . 52892 1 17 1DHN . 1 1 22 22 SER H H 1 . . 1 1 22 22 SER N N 15 . 2.27 . . . . . . . . . . . . . . 52892 1 18 1DHN . 1 1 23 23 SER H H 1 . . 1 1 23 23 SER N N 15 . -5.18 . . . . . . . . . . . . . . 52892 1 19 1DHN . 1 1 24 24 CYS H H 1 . . 1 1 24 24 CYS N N 15 . -8.25 . . . . . . . . . . . . . . 52892 1 20 1DHN . 1 1 25 25 ASP H H 1 . . 1 1 25 25 ASP N N 15 . -0.43 . . . . . . . . . . . . . . 52892 1 21 1DHN . 1 1 26 26 LEU H H 1 . . 1 1 26 26 LEU N N 15 . -1.43 . . . . . . . . . . . . . . 52892 1 22 1DHN . 1 1 27 27 LEU H H 1 . . 1 1 27 27 LEU N N 15 . -10.57 . . . . . . . . . . . . . . 52892 1 23 1DHN . 1 1 28 28 GLY H H 1 . . 1 1 28 28 GLY N N 15 . -7.27 . . . . . . . . . . . . . . 52892 1 24 1DHN . 1 1 29 29 GLN H H 1 . . 1 1 29 29 GLN N N 15 . -3.06 . . . . . . . . . . . . . . 52892 1 25 1DHN . 1 1 30 30 PHE H H 1 . . 1 1 30 30 PHE N N 15 . -9.62 . . . . . . . . . . . . . . 52892 1 26 1DHN . 1 1 31 31 ASN H H 1 . . 1 1 31 31 ASN N N 15 . -1.77 . . . . . . . . . . . . . . 52892 1 27 1DHN . 1 1 32 32 LEU H H 1 . . 1 1 32 32 LEU N N 15 . -2.46 . . . . . . . . . . . . . . 52892 1 28 1DHN . 1 1 33 33 LEU H H 1 . . 1 1 33 33 LEU N N 15 . -9.49 . . . . . . . . . . . . . . 52892 1 29 1DHN . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN N N 15 . -8.86 . . . . . . . . . . . . . . 52892 1 30 1DHN . 1 1 35 35 LEU H H 1 . . 1 1 35 35 LEU N N 15 . -10.45 . . . . . . . . . . . . . . 52892 1 31 1DHN . 1 1 36 36 ASP H H 1 . . 1 1 36 36 ASP N N 15 . -14.91 . . . . . . . . . . . . . . 52892 1 32 1DHN . 1 1 38 38 ASP H H 1 . . 1 1 38 38 ASP N N 15 . -10.66 . . . . . . . . . . . . . . 52892 1 33 1DHN . 1 1 39 39 CYS H H 1 . . 1 1 39 39 CYS N N 15 . 1.64 . . . . . . . . . . . . . . 52892 1 34 1DHN . 1 1 40 40 ARG H H 1 . . 1 1 40 40 ARG N N 15 . 5.75 . . . . . . . . . . . . . . 52892 1 35 1DHN . 1 1 41 41 GLY H H 1 . . 1 1 41 41 GLY N N 15 . -9.97 . . . . . . . . . . . . . . 52892 1 36 1DHN . 1 1 42 42 CYS H H 1 . . 1 1 42 42 CYS N N 15 . -6.88 . . . . . . . . . . . . . . 52892 1 37 1DHN . 1 1 43 43 CYS H H 1 . . 1 1 43 43 CYS N N 15 . 16.74 . . . . . . . . . . . . . . 52892 1 38 1DHN . 1 1 44 44 GLN H H 1 . . 1 1 44 44 GLN N N 15 . -6.59 . . . . . . . . . . . . . . 52892 1 39 1DHN . 1 1 45 45 GLU H H 1 . . 1 1 45 45 GLU N N 15 . -11.51 . . . . . . . . . . . . . . 52892 1 40 1DHN . 1 1 46 46 GLU H H 1 . . 1 1 46 46 GLU N N 15 . 0.27 . . . . . . . . . . . . . . 52892 1 41 1DHN . 1 1 47 47 ALA H H 1 . . 1 1 47 47 ALA N N 15 . 1.57 . . . . . . . . . . . . . . 52892 1 42 1DHN . 1 1 48 48 GLN H H 1 . . 1 1 48 48 GLN N N 15 . -0.55 . . . . . . . . . . . . . . 52892 1 43 1DHN . 1 1 49 49 PHE H H 1 . . 1 1 49 49 PHE N N 15 . -0.56 . . . . . . . . . . . . . . 52892 1 44 1DHN . 1 1 50 50 GLU H H 1 . . 1 1 50 50 GLU N N 15 . 3.06 . . . . . . . . . . . . . . 52892 1 45 1DHN . 1 1 51 51 THR H H 1 . . 1 1 51 51 THR N N 15 . -0.86 . . . . . . . . . . . . . . 52892 1 46 1DHN . 1 1 52 52 LYS H H 1 . . 1 1 52 52 LYS N N 15 . 0.35 . . . . . . . . . . . . . . 52892 1 stop_ save_