data_51410 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51410 _Entry.Title ; Bicelle-bound conformation of HIV-1 gp41 ectodomain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-04-23 _Entry.Accession_date 2022-04-23 _Entry.Last_release_date 2022-04-25 _Entry.Original_release_date 2022-04-25 _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 . _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 'Sai Chaitanya' Chiliveri . . . 0000-0002-2113-1021 51410 2 Ad Bax . . . 0000-0002-9809-5700 51410 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51410 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 135 51410 '15N chemical shifts' 68 51410 '1H chemical shifts' 68 51410 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 . . 2022-07-03 . original BMRB . 51410 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19750 'gp41 ectodomain monomer on a DPC micelle' 51410 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51410 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35700771 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Real-time Exchange of the Lipid-bound Intermediate and Post-fusion States of the HIV-1 gp41 Ectodomain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 434 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1089-8638 _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 167683 _Citation.Page_last 167683 _Citation.Year 2022 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'Sai Chaitanya' Chiliveri S. C. . . 51410 1 2 John Louis J. M. . . 51410 1 3 Robert Best R. B. . . 51410 1 4 Ad Bax A. . . . 51410 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'class I fusion protein' 51410 1 'fusion intermediate' 51410 1 'gp41 folding' 51410 1 'membrane fusion' 51410 1 'slow-exchange kinetics' 51410 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51410 _Assembly.ID 1 _Assembly.Name 'HIV-1 gp41' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _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 8242 _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 'HIV-1 gp41' 1 $entity_1 . . yes native no no . . . 51410 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes BMRB 19750 . . . . . . 51410 1 yes PDB 1DF4 . . . . . . 51410 1 yes PDB 1DF5 . . . . . . 51410 1 yes PDB 1DLB . . . . . . 51410 1 yes PDB 1I5X . . . . . . 51410 1 yes PDB 1I5Y . . . . . . 51410 1 yes PDB 1K33 . . . . . . 51410 1 yes PDB 1K34 . . . . . . 51410 1 yes PDB 1QR8 . . . . . . 51410 1 yes PDB 2MK3 . . . . . . 51410 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'HIV-1 viral entry into host cells.' 51410 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51410 _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 ; GSHMSGIVQQQNNLLRAIEA QQHLAQLTVWGIKQLQARSG GRGGWMEWDREINNYTSLIH SLIEESQNQQEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; -3,G. -2,S. -1,H. 0,M. 1,S. 2,G. 3,I. 4,V. 5,Q. 6,Q. 7,Q. 8,N. 9,N. 10,L. 11,L. 12,R. 13,A. 14,I. 15,E. 16,A. 17,Q. 18,Q. 19,H. 20,L. 21,A. 22,Q. 23,L. 24,T. 25,V. 26,W. 27,G. 28,I. 29,K. 30,Q. 31,L. 32,Q. 33,A. 34,R. 35,S. 36,G. 37,G. 38,R. 39,G. 40,G. 41,W. 42,M. 43,E. 44,W. 45,D. 46,R. 47,E. 48,I. 49,N. 50,N. 51,Y. 52,T. 53,S. 54,L. 55,I. 56,H. 57,S. 58,L. 59,I. 60,E. 61,E. 62,S. 63,Q. 64,N. 65,Q. 66,Q. 67,E. 68,K. ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation 'Amino acid at 21st position (leucine) is mutated to Alanine. (as per author sequence numbering).' _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 BMRB 19750 . 'HIV-1 gp41 ectodomain' . . . . . . . . . . . . . . 51410 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'HIV-1 entry into host cells.' 51410 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -3 GLY . 51410 1 2 -2 SER . 51410 1 3 -1 HIS . 51410 1 4 0 MET . 51410 1 5 1 SER . 51410 1 6 2 GLY . 51410 1 7 3 ILE . 51410 1 8 4 VAL . 51410 1 9 5 GLN . 51410 1 10 6 GLN . 51410 1 11 7 GLN . 51410 1 12 8 ASN . 51410 1 13 9 ASN . 51410 1 14 10 LEU . 51410 1 15 11 LEU . 51410 1 16 12 ARG . 51410 1 17 13 ALA . 51410 1 18 14 ILE . 51410 1 19 15 GLU . 51410 1 20 16 ALA . 51410 1 21 17 GLN . 51410 1 22 18 GLN . 51410 1 23 19 HIS . 51410 1 24 20 LEU . 51410 1 25 21 ALA . 51410 1 26 22 GLN . 51410 1 27 23 LEU . 51410 1 28 24 THR . 51410 1 29 25 VAL . 51410 1 30 26 TRP . 51410 1 31 27 GLY . 51410 1 32 28 ILE . 51410 1 33 29 LYS . 51410 1 34 30 GLN . 51410 1 35 31 LEU . 51410 1 36 32 GLN . 51410 1 37 33 ALA . 51410 1 38 34 ARG . 51410 1 39 35 SER . 51410 1 40 36 GLY . 51410 1 41 37 GLY . 51410 1 42 38 ARG . 51410 1 43 39 GLY . 51410 1 44 40 GLY . 51410 1 45 41 TRP . 51410 1 46 42 MET . 51410 1 47 43 GLU . 51410 1 48 44 TRP . 51410 1 49 45 ASP . 51410 1 50 46 ARG . 51410 1 51 47 GLU . 51410 1 52 48 ILE . 51410 1 53 49 ASN . 51410 1 54 50 ASN . 51410 1 55 51 TYR . 51410 1 56 52 THR . 51410 1 57 53 SER . 51410 1 58 54 LEU . 51410 1 59 55 ILE . 51410 1 60 56 HIS . 51410 1 61 57 SER . 51410 1 62 58 LEU . 51410 1 63 59 ILE . 51410 1 64 60 GLU . 51410 1 65 61 GLU . 51410 1 66 62 SER . 51410 1 67 63 GLN . 51410 1 68 64 ASN . 51410 1 69 65 GLN . 51410 1 70 66 GLN . 51410 1 71 67 GLU . 51410 1 72 68 LYS . 51410 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 51410 1 . SER 2 2 51410 1 . HIS 3 3 51410 1 . MET 4 4 51410 1 . SER 5 5 51410 1 . GLY 6 6 51410 1 . ILE 7 7 51410 1 . VAL 8 8 51410 1 . GLN 9 9 51410 1 . GLN 10 10 51410 1 . GLN 11 11 51410 1 . ASN 12 12 51410 1 . ASN 13 13 51410 1 . LEU 14 14 51410 1 . LEU 15 15 51410 1 . ARG 16 16 51410 1 . ALA 17 17 51410 1 . ILE 18 18 51410 1 . GLU 19 19 51410 1 . ALA 20 20 51410 1 . GLN 21 21 51410 1 . GLN 22 22 51410 1 . HIS 23 23 51410 1 . LEU 24 24 51410 1 . ALA 25 25 51410 1 . GLN 26 26 51410 1 . LEU 27 27 51410 1 . THR 28 28 51410 1 . VAL 29 29 51410 1 . TRP 30 30 51410 1 . GLY 31 31 51410 1 . ILE 32 32 51410 1 . LYS 33 33 51410 1 . GLN 34 34 51410 1 . LEU 35 35 51410 1 . GLN 36 36 51410 1 . ALA 37 37 51410 1 . ARG 38 38 51410 1 . SER 39 39 51410 1 . GLY 40 40 51410 1 . GLY 41 41 51410 1 . ARG 42 42 51410 1 . GLY 43 43 51410 1 . GLY 44 44 51410 1 . TRP 45 45 51410 1 . MET 46 46 51410 1 . GLU 47 47 51410 1 . TRP 48 48 51410 1 . ASP 49 49 51410 1 . ARG 50 50 51410 1 . GLU 51 51 51410 1 . ILE 52 52 51410 1 . ASN 53 53 51410 1 . ASN 54 54 51410 1 . TYR 55 55 51410 1 . THR 56 56 51410 1 . SER 57 57 51410 1 . LEU 58 58 51410 1 . ILE 59 59 51410 1 . HIS 60 60 51410 1 . SER 61 61 51410 1 . LEU 62 62 51410 1 . ILE 63 63 51410 1 . GLU 64 64 51410 1 . GLU 65 65 51410 1 . SER 66 66 51410 1 . GLN 67 67 51410 1 . ASN 68 68 51410 1 . GLN 69 69 51410 1 . GLN 70 70 51410 1 . GLU 71 71 51410 1 . LYS 72 72 51410 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 51410 _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 . 11676 organism . 'Human immunodeficiency virus' HIV-1 . . Viruses . Lentivirus HIV-1 . . . . . . . . . . . . . 51410 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 51410 _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 . . . plasmid . . pJ414 . . . 51410 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51410 _Sample.ID 1 _Sample.Name Sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Core L21A buffer solution containing 200 mM DMPC/DHPC' _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 'HIV-1 gp41 ectodomain' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 200 . . uM . . . . 51410 1 2 DMPC/DHPC 'natural abundance' . . . . . . 200 . . mM . . . . 51410 1 3 'sodium phosphate buffer (pH 6)' 'natural abundance' . . . . . . 20 . . mM . . . . 51410 1 4 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 51410 1 5 imidazole 'natural abundance' . . . . . . 1 . . mM . . . . 51410 1 6 'ethylenediaminetetraacetic acid' 'natural abundance' . . . . . . 0.5 . . mM . . . . 51410 1 7 'sodium trimethylsilylpropanesulfonate' 'natural abundance' . . . . . . 100 . . uM . . . . 51410 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51410 _Sample.ID 2 _Sample.Name Sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Core L21A buffer solution containing 200 mM DMPC/DHPC' _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 'HIV-1 gp41 ectodomain' '[U-100% 15N; U-99% 2H]' . . 1 $entity_1 . . 200 . . uM . . . . 51410 2 2 DMPC/DHPC 'natural abundance' . . . . . . 200 . . mM . . . . 51410 2 3 'sodium phosphate buffer (pH 6)' 'natural abundance' . . . . . . 20 . . mM . . . . 51410 2 4 'sodium chloride' 'natural abundance' . . . . . . 30 . . mM . . . . 51410 2 5 imidazole 'natural abundance' . . . . . . 1 . . mM . . . . 51410 2 6 'ethylenediaminetetraacetic acid' 'natural abundance' . . . . . . 0.5 . . mM . . . . 51410 2 7 'sodium trimethylsilylpropanesulfonate' 'natural abundance' . . . . . . 100 . . uM . . . . 51410 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 51410 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_conditions_1 _Sample_condition_list.Details ; 20 mM sodium phosphate buffer (pH 6), 30mM sodium chloride, 1mM imidazole, 0.5mM ethylenediaminetetraacetic acid, 100 uM sodium trimethylsilylpropanesulfonate and 200 mM DMPC/DHPC (q~0.5). ; 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' 50 . mM 51410 1 pH 6 . pH 51410 1 pressure 1 . atm 51410 1 temperature 313 . K 51410 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51410 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51410 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51410 _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 . 51410 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51410 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51410 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 51410 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer_1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 51410 _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 TROSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51410 1 2 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51410 1 3 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51410 1 4 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51410 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 51410 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Assigned chemical shifts' _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 . . . . . 51410 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51410 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51410 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 51410 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Shifts_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 $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 ; Chemical shifts were assigned at pH 6 with an exception for four nuclei. Q18 CO, H19 HN, H19 N, and H19 CA chemical shifts were reported for pH 5.4. 18 18 Q C 178.000 19 19 H CA 58.10 19 19 H HN 8.307 19 19 H N 117.964 ; _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 TROSY' . . . 51410 1 2 '3D HNCO' . . . 51410 1 3 '3D HNCA' . . . 51410 1 4 '3D 15N-separated NOESY' . . . 51410 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 . . 51410 1 2 $software_2 . . 51410 1 3 $software_3 . . 51410 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 5 5 SER H H 1 8.213 . . . . . . . . 1 S HN . 51410 1 2 . 1 . 1 5 5 SER C C 13 175.080 . . . . . . . . 1 S C . 51410 1 3 . 1 . 1 5 5 SER CA C 13 58.91 . . . . . . . . 1 S CA . 51410 1 4 . 1 . 1 5 5 SER N N 15 117.409 . . . . . . . . 1 S N . 51410 1 5 . 1 . 1 6 6 GLY H H 1 8.315 . . . . . . . . 2 G HN . 51410 1 6 . 1 . 1 6 6 GLY C C 13 174.390 . . . . . . . . 2 G C . 51410 1 7 . 1 . 1 6 6 GLY CA C 13 45.71 . . . . . . . . 2 G CA . 51410 1 8 . 1 . 1 6 6 GLY N N 15 111.157 . . . . . . . . 2 G N . 51410 1 9 . 1 . 1 7 7 ILE H H 1 7.843 . . . . . . . . 3 I HN . 51410 1 10 . 1 . 1 7 7 ILE C C 13 176.530 . . . . . . . . 3 I C . 51410 1 11 . 1 . 1 7 7 ILE CA C 13 61.86 . . . . . . . . 3 I CA . 51410 1 12 . 1 . 1 7 7 ILE N N 15 120.530 . . . . . . . . 3 I N . 51410 1 13 . 1 . 1 8 8 VAL H H 1 7.954 . . . . . . . . 4 V HN . 51410 1 14 . 1 . 1 8 8 VAL C C 13 176.470 . . . . . . . . 4 V C . 51410 1 15 . 1 . 1 8 8 VAL CA C 13 63.28 . . . . . . . . 4 V CA . 51410 1 16 . 1 . 1 8 8 VAL N N 15 123.485 . . . . . . . . 4 V N . 51410 1 17 . 1 . 1 9 9 GLN H H 1 8.196 . . . . . . . . 5 Q HN . 51410 1 18 . 1 . 1 9 9 GLN C C 13 176.420 . . . . . . . . 5 Q C . 51410 1 19 . 1 . 1 9 9 GLN CA C 13 56.66 . . . . . . . . 5 Q CA . 51410 1 20 . 1 . 1 9 9 GLN N N 15 123.460 . . . . . . . . 5 Q N . 51410 1 21 . 1 . 1 10 10 GLN H H 1 8.182 . . . . . . . . 6 Q HN . 51410 1 22 . 1 . 1 10 10 GLN C C 13 176.460 . . . . . . . . 6 Q C . 51410 1 23 . 1 . 1 10 10 GLN CA C 13 56.60 . . . . . . . . 6 Q CA . 51410 1 24 . 1 . 1 10 10 GLN N N 15 121.163 . . . . . . . . 6 Q N . 51410 1 25 . 1 . 1 11 11 GLN H H 1 8.296 . . . . . . . . 7 Q HN . 51410 1 26 . 1 . 1 11 11 GLN C C 13 176.060 . . . . . . . . 7 Q C . 51410 1 27 . 1 . 1 11 11 GLN CA C 13 56.75 . . . . . . . . 7 Q CA . 51410 1 28 . 1 . 1 11 11 GLN N N 15 121.325 . . . . . . . . 7 Q N . 51410 1 29 . 1 . 1 12 12 ASN H H 1 8.306 . . . . . . . . 8 N HN . 51410 1 30 . 1 . 1 12 12 ASN C C 13 175.800 . . . . . . . . 8 N C . 51410 1 31 . 1 . 1 12 12 ASN CA C 13 54.25 . . . . . . . . 8 N CA . 51410 1 32 . 1 . 1 12 12 ASN N N 15 119.910 . . . . . . . . 8 N N . 51410 1 33 . 1 . 1 13 13 ASN H H 1 8.374 . . . . . . . . 9 N HN . 51410 1 34 . 1 . 1 13 13 ASN C C 13 176.590 . . . . . . . . 9 N C . 51410 1 35 . 1 . 1 13 13 ASN CA C 13 54.90 . . . . . . . . 9 N CA . 51410 1 36 . 1 . 1 13 13 ASN N N 15 120.198 . . . . . . . . 9 N N . 51410 1 37 . 1 . 1 14 14 LEU H H 1 8.151 . . . . . . . . 10 L HN . 51410 1 38 . 1 . 1 14 14 LEU C C 13 177.840 . . . . . . . . 10 L C . 51410 1 39 . 1 . 1 14 14 LEU CA C 13 57.57 . . . . . . . . 10 L CA . 51410 1 40 . 1 . 1 14 14 LEU N N 15 122.693 . . . . . . . . 10 L N . 51410 1 41 . 1 . 1 15 15 LEU H H 1 7.887 . . . . . . . . 11 L HN . 51410 1 42 . 1 . 1 15 15 LEU C C 13 178.650 . . . . . . . . 11 L C . 51410 1 43 . 1 . 1 15 15 LEU CA C 13 57.33 . . . . . . . . 11 L CA . 51410 1 44 . 1 . 1 15 15 LEU N N 15 119.055 . . . . . . . . 11 L N . 51410 1 45 . 1 . 1 16 16 ARG H H 1 7.878 . . . . . . . . 12 R HN . 51410 1 46 . 1 . 1 16 16 ARG C C 13 178.130 . . . . . . . . 12 R C . 51410 1 47 . 1 . 1 16 16 ARG CA C 13 58.18 . . . . . . . . 12 R CA . 51410 1 48 . 1 . 1 16 16 ARG N N 15 118.833 . . . . . . . . 12 R N . 51410 1 49 . 1 . 1 17 17 ALA H H 1 7.878 . . . . . . . . 13 A HN . 51410 1 50 . 1 . 1 17 17 ALA C C 13 179.150 . . . . . . . . 13 A C . 51410 1 51 . 1 . 1 17 17 ALA CA C 13 54.61 . . . . . . . . 13 A CA . 51410 1 52 . 1 . 1 17 17 ALA N N 15 122.956 . . . . . . . . 13 A N . 51410 1 53 . 1 . 1 18 18 ILE H H 1 7.873 . . . . . . . . 14 I HN . 51410 1 54 . 1 . 1 18 18 ILE C C 13 177.440 . . . . . . . . 14 I C . 51410 1 55 . 1 . 1 18 18 ILE CA C 13 63.83 . . . . . . . . 14 I CA . 51410 1 56 . 1 . 1 18 18 ILE N N 15 117.919 . . . . . . . . 14 I N . 51410 1 57 . 1 . 1 19 19 GLU H H 1 8.091 . . . . . . . . 15 E HN . 51410 1 58 . 1 . 1 19 19 GLU C C 13 178.000 . . . . . . . . 15 E C . 51410 1 59 . 1 . 1 19 19 GLU CA C 13 58.68 . . . . . . . . 15 E CA . 51410 1 60 . 1 . 1 19 19 GLU N N 15 120.833 . . . . . . . . 15 E N . 51410 1 61 . 1 . 1 20 20 ALA H H 1 7.877 . . . . . . . . 16 A HN . 51410 1 62 . 1 . 1 20 20 ALA C C 13 178.810 . . . . . . . . 16 A C . 51410 1 63 . 1 . 1 20 20 ALA CA C 13 54.41 . . . . . . . . 16 A CA . 51410 1 64 . 1 . 1 20 20 ALA N N 15 121.420 . . . . . . . . 16 A N . 51410 1 65 . 1 . 1 21 21 GLN H H 1 8.014 . . . . . . . . 17 Q HN . 51410 1 66 . 1 . 1 21 21 GLN C C 13 177.240 . . . . . . . . 17 Q C . 51410 1 67 . 1 . 1 21 21 GLN CA C 13 57.79 . . . . . . . . 17 Q CA . 51410 1 68 . 1 . 1 21 21 GLN N N 15 118.091 . . . . . . . . 17 Q N . 51410 1 69 . 1 . 1 22 22 GLN H H 1 8.157 . . . . . . . . 18 Q HN . 51410 1 70 . 1 . 1 22 22 GLN C C 13 178.000 . . . . . . . . 18 Q C . 51410 1 71 . 1 . 1 22 22 GLN CA C 13 58.68 . . . . . . . . 18 Q CA . 51410 1 72 . 1 . 1 22 22 GLN N N 15 120.153 . . . . . . . . 18 Q N . 51410 1 73 . 1 . 1 23 23 HIS H H 1 8.307 . . . . . . . . 19 H HN . 51410 1 74 . 1 . 1 23 23 HIS C C 13 177.250 . . . . . . . . 19 H C . 51410 1 75 . 1 . 1 23 23 HIS CA C 13 58.10 . . . . . . . . 19 H CA . 51410 1 76 . 1 . 1 23 23 HIS N N 15 117.964 . . . . . . . . 19 H N . 51410 1 77 . 1 . 1 24 24 LEU H H 1 8.217 . . . . . . . . 20 L HN . 51410 1 78 . 1 . 1 24 24 LEU C C 13 179.410 . . . . . . . . 20 L C . 51410 1 79 . 1 . 1 24 24 LEU CA C 13 57.85 . . . . . . . . 20 L CA . 51410 1 80 . 1 . 1 24 24 LEU N N 15 120.466 . . . . . . . . 20 L N . 51410 1 81 . 1 . 1 25 25 ALA H H 1 8.459 . . . . . . . . 21 A HN . 51410 1 82 . 1 . 1 25 25 ALA C C 13 179.240 . . . . . . . . 21 A C . 51410 1 83 . 1 . 1 25 25 ALA CA C 13 55.80 . . . . . . . . 21 A CA . 51410 1 84 . 1 . 1 25 25 ALA N N 15 124.281 . . . . . . . . 21 A N . 51410 1 85 . 1 . 1 26 26 GLN H H 1 8.029 . . . . . . . . 22 Q HN . 51410 1 86 . 1 . 1 26 26 GLN C C 13 179.000 . . . . . . . . 22 Q C . 51410 1 87 . 1 . 1 26 26 GLN CA C 13 59.02 . . . . . . . . 22 Q CA . 51410 1 88 . 1 . 1 26 26 GLN N N 15 117.538 . . . . . . . . 22 Q N . 51410 1 89 . 1 . 1 27 27 LEU H H 1 8.145 . . . . . . . . 23 L HN . 51410 1 90 . 1 . 1 27 27 LEU C C 13 178.370 . . . . . . . . 23 L C . 51410 1 91 . 1 . 1 27 27 LEU CA C 13 58.01 . . . . . . . . 23 L CA . 51410 1 92 . 1 . 1 27 27 LEU N N 15 121.081 . . . . . . . . 23 L N . 51410 1 93 . 1 . 1 28 28 THR H H 1 8.026 . . . . . . . . 24 T HN . 51410 1 94 . 1 . 1 28 28 THR C C 13 175.930 . . . . . . . . 24 T C . 51410 1 95 . 1 . 1 28 28 THR CA C 13 67.66 . . . . . . . . 24 T CA . 51410 1 96 . 1 . 1 28 28 THR N N 15 116.090 . . . . . . . . 24 T N . 51410 1 97 . 1 . 1 29 29 VAL H H 1 7.932 . . . . . . . . 25 V HN . 51410 1 98 . 1 . 1 29 29 VAL C C 13 177.550 . . . . . . . . 25 V C . 51410 1 99 . 1 . 1 29 29 VAL CA C 13 67.09 . . . . . . . . 25 V CA . 51410 1 100 . 1 . 1 29 29 VAL N N 15 121.173 . . . . . . . . 25 V N . 51410 1 101 . 1 . 1 30 30 TRP H H 1 8.105 . . . . . . . . 26 W HN . 51410 1 102 . 1 . 1 30 30 TRP C C 13 178.500 . . . . . . . . 26 W C . 51410 1 103 . 1 . 1 30 30 TRP CA C 13 61.74 . . . . . . . . 26 W CA . 51410 1 104 . 1 . 1 30 30 TRP N N 15 121.051 . . . . . . . . 26 W N . 51410 1 105 . 1 . 1 31 31 GLY H H 1 8.774 . . . . . . . . 27 G HN . 51410 1 106 . 1 . 1 31 31 GLY C C 13 174.950 . . . . . . . . 27 G C . 51410 1 107 . 1 . 1 31 31 GLY CA C 13 47.64 . . . . . . . . 27 G CA . 51410 1 108 . 1 . 1 31 31 GLY N N 15 107.507 . . . . . . . . 27 G N . 51410 1 109 . 1 . 1 32 32 ILE H H 1 8.326 . . . . . . . . 28 I HN . 51410 1 110 . 1 . 1 32 32 ILE C C 13 177.940 . . . . . . . . 28 I C . 51410 1 111 . 1 . 1 32 32 ILE CA C 13 65.30 . . . . . . . . 28 I CA . 51410 1 112 . 1 . 1 32 32 ILE N N 15 121.933 . . . . . . . . 28 I N . 51410 1 113 . 1 . 1 33 33 LYS H H 1 8.034 . . . . . . . . 29 K HN . 51410 1 114 . 1 . 1 33 33 LYS C C 13 179.800 . . . . . . . . 29 K C . 51410 1 115 . 1 . 1 33 33 LYS CA C 13 59.63 . . . . . . . . 29 K CA . 51410 1 116 . 1 . 1 33 33 LYS N N 15 120.395 . . . . . . . . 29 K N . 51410 1 117 . 1 . 1 34 34 GLN H H 1 7.843 . . . . . . . . 30 Q HN . 51410 1 118 . 1 . 1 34 34 GLN C C 13 178.410 . . . . . . . . 30 Q C . 51410 1 119 . 1 . 1 34 34 GLN CA C 13 57.66 . . . . . . . . 30 Q CA . 51410 1 120 . 1 . 1 34 34 GLN N N 15 118.648 . . . . . . . . 30 Q N . 51410 1 121 . 1 . 1 35 35 LEU H H 1 7.793 . . . . . . . . 31 L HN . 51410 1 122 . 1 . 1 35 35 LEU C C 13 179.000 . . . . . . . . 31 L C . 51410 1 123 . 1 . 1 35 35 LEU CA C 13 57.49 . . . . . . . . 31 L CA . 51410 1 124 . 1 . 1 35 35 LEU N N 15 119.995 . . . . . . . . 31 L N . 51410 1 125 . 1 . 1 36 36 GLN H H 1 8.143 . . . . . . . . 32 Q HN . 51410 1 126 . 1 . 1 36 36 GLN C C 13 177.730 . . . . . . . . 32 Q C . 51410 1 127 . 1 . 1 36 36 GLN CA C 13 58.28 . . . . . . . . 32 Q CA . 51410 1 128 . 1 . 1 36 36 GLN N N 15 118.968 . . . . . . . . 32 Q N . 51410 1 129 . 1 . 1 37 37 ALA H H 1 7.753 . . . . . . . . 33 A HN . 51410 1 130 . 1 . 1 37 37 ALA C C 13 178.900 . . . . . . . . 33 A C . 51410 1 131 . 1 . 1 37 37 ALA CA C 13 53.89 . . . . . . . . 33 A CA . 51410 1 132 . 1 . 1 37 37 ALA N N 15 122.058 . . . . . . . . 33 A N . 51410 1 133 . 1 . 1 38 38 ARG H H 1 7.693 . . . . . . . . 34 R HN . 51410 1 134 . 1 . 1 38 38 ARG C C 13 176.720 . . . . . . . . 34 R C . 51410 1 135 . 1 . 1 38 38 ARG CA C 13 56.60 . . . . . . . . 34 R CA . 51410 1 136 . 1 . 1 38 38 ARG N N 15 117.765 . . . . . . . . 34 R N . 51410 1 137 . 1 . 1 39 39 SER H H 1 7.840 . . . . . . . . 35 S HN . 51410 1 138 . 1 . 1 39 39 SER C C 13 175.210 . . . . . . . . 35 S C . 51410 1 139 . 1 . 1 39 39 SER CA C 13 59.20 . . . . . . . . 35 S CA . 51410 1 140 . 1 . 1 39 39 SER N N 15 115.185 . . . . . . . . 35 S N . 51410 1 141 . 1 . 1 40 40 GLY H H 1 8.150 . . . . . . . . 36 G HN . 51410 1 142 . 1 . 1 40 40 GLY C C 13 174.820 . . . . . . . . 36 G C . 51410 1 143 . 1 . 1 40 40 GLY CA C 13 45.77 . . . . . . . . 36 G CA . 51410 1 144 . 1 . 1 40 40 GLY N N 15 110.540 . . . . . . . . 36 G N . 51410 1 145 . 1 . 1 41 41 GLY H H 1 8.160 . . . . . . . . 37 G HN . 51410 1 146 . 1 . 1 41 41 GLY C C 13 174.330 . . . . . . . . 37 G C . 51410 1 147 . 1 . 1 41 41 GLY CA C 13 45.53 . . . . . . . . 37 G CA . 51410 1 148 . 1 . 1 41 41 GLY N N 15 108.863 . . . . . . . . 37 G N . 51410 1 149 . 1 . 1 42 42 ARG H H 1 8.086 . . . . . . . . 38 R HN . 51410 1 150 . 1 . 1 42 42 ARG C C 13 176.830 . . . . . . . . 38 R C . 51410 1 151 . 1 . 1 42 42 ARG CA C 13 56.33 . . . . . . . . 38 R CA . 51410 1 152 . 1 . 1 42 42 ARG N N 15 120.699 . . . . . . . . 38 R N . 51410 1 153 . 1 . 1 43 43 GLY H H 1 8.374 . . . . . . . . 39 G HN . 51410 1 154 . 1 . 1 43 43 GLY C C 13 174.560 . . . . . . . . 39 G C . 51410 1 155 . 1 . 1 43 43 GLY CA C 13 45.52 . . . . . . . . 39 G CA . 51410 1 156 . 1 . 1 43 43 GLY N N 15 109.842 . . . . . . . . 39 G N . 51410 1 157 . 1 . 1 44 44 GLY H H 1 8.134 . . . . . . . . 40 G HN . 51410 1 158 . 1 . 1 44 44 GLY C C 13 174.440 . . . . . . . . 40 G C . 51410 1 159 . 1 . 1 44 44 GLY CA C 13 45.55 . . . . . . . . 40 G CA . 51410 1 160 . 1 . 1 44 44 GLY N N 15 109.071 . . . . . . . . 40 G N . 51410 1 161 . 1 . 1 45 45 TRP H H 1 8.110 . . . . . . . . 41 W HN . 51410 1 162 . 1 . 1 45 45 TRP C C 13 176.540 . . . . . . . . 41 W C . 51410 1 163 . 1 . 1 45 45 TRP CA C 13 58.19 . . . . . . . . 41 W CA . 51410 1 164 . 1 . 1 45 45 TRP N N 15 121.207 . . . . . . . . 41 W N . 51410 1 165 . 1 . 1 46 46 MET H H 1 7.985 . . . . . . . . 42 M HN . 51410 1 166 . 1 . 1 46 46 MET C C 13 176.570 . . . . . . . . 42 M C . 51410 1 167 . 1 . 1 46 46 MET CA C 13 56.74 . . . . . . . . 42 M CA . 51410 1 168 . 1 . 1 46 46 MET N N 15 119.285 . . . . . . . . 42 M N . 51410 1 169 . 1 . 1 47 47 GLU H H 1 7.993 . . . . . . . . 43 E HN . 51410 1 170 . 1 . 1 47 47 GLU C C 13 177.070 . . . . . . . . 43 E C . 51410 1 171 . 1 . 1 47 47 GLU CA C 13 57.05 . . . . . . . . 43 E CA . 51410 1 172 . 1 . 1 47 47 GLU N N 15 120.127 . . . . . . . . 43 E N . 51410 1 173 . 1 . 1 48 48 TRP H H 1 7.839 . . . . . . . . 44 W HN . 51410 1 174 . 1 . 1 48 48 TRP C C 13 176.450 . . . . . . . . 44 W C . 51410 1 175 . 1 . 1 48 48 TRP CA C 13 58.60 . . . . . . . . 44 W CA . 51410 1 176 . 1 . 1 48 48 TRP N N 15 121.747 . . . . . . . . 44 W N . 51410 1 177 . 1 . 1 49 49 ASP H H 1 8.196 . . . . . . . . 45 D HN . 51410 1 178 . 1 . 1 49 49 ASP C C 13 177.260 . . . . . . . . 45 D C . 51410 1 179 . 1 . 1 49 49 ASP CA C 13 56.22 . . . . . . . . 45 D CA . 51410 1 180 . 1 . 1 49 49 ASP N N 15 120.019 . . . . . . . . 45 D N . 51410 1 181 . 1 . 1 50 50 ARG H H 1 7.807 . . . . . . . . 46 R HN . 51410 1 182 . 1 . 1 50 50 ARG C C 13 177.780 . . . . . . . . 46 R C . 51410 1 183 . 1 . 1 50 50 ARG CA C 13 58.18 . . . . . . . . 46 R CA . 51410 1 184 . 1 . 1 50 50 ARG N N 15 120.147 . . . . . . . . 46 R N . 51410 1 185 . 1 . 1 51 51 GLU H H 1 8.082 . . . . . . . . 47 E HN . 51410 1 186 . 1 . 1 51 51 GLU C C 13 178.140 . . . . . . . . 47 E C . 51410 1 187 . 1 . 1 51 51 GLU CA C 13 58.12 . . . . . . . . 47 E CA . 51410 1 188 . 1 . 1 51 51 GLU N N 15 119.687 . . . . . . . . 47 E N . 51410 1 189 . 1 . 1 52 52 ILE H H 1 8.180 . . . . . . . . 48 I HN . 51410 1 190 . 1 . 1 52 52 ILE C C 13 177.560 . . . . . . . . 48 I C . 51410 1 191 . 1 . 1 52 52 ILE CA C 13 63.67 . . . . . . . . 48 I CA . 51410 1 192 . 1 . 1 52 52 ILE N N 15 119.858 . . . . . . . . 48 I N . 51410 1 193 . 1 . 1 53 53 ASN H H 1 8.130 . . . . . . . . 49 N HN . 51410 1 194 . 1 . 1 53 53 ASN C C 13 176.700 . . . . . . . . 49 N C . 51410 1 195 . 1 . 1 53 53 ASN CA C 13 55.48 . . . . . . . . 49 N CA . 51410 1 196 . 1 . 1 53 53 ASN N N 15 120.600 . . . . . . . . 49 N N . 51410 1 197 . 1 . 1 54 54 ASN H H 1 8.062 . . . . . . . . 50 N HN . 51410 1 198 . 1 . 1 54 54 ASN C C 13 177.010 . . . . . . . . 50 N C . 51410 1 199 . 1 . 1 54 54 ASN CA C 13 55.22 . . . . . . . . 50 N CA . 51410 1 200 . 1 . 1 54 54 ASN N N 15 119.123 . . . . . . . . 50 N N . 51410 1 201 . 1 . 1 55 55 TYR H H 1 8.214 . . . . . . . . 51 Y HN . 51410 1 202 . 1 . 1 55 55 TYR C C 13 177.450 . . . . . . . . 51 Y C . 51410 1 203 . 1 . 1 55 55 TYR CA C 13 60.90 . . . . . . . . 51 Y CA . 51410 1 204 . 1 . 1 55 55 TYR N N 15 119.580 . . . . . . . . 51 Y N . 51410 1 205 . 1 . 1 56 56 THR H H 1 8.274 . . . . . . . . 52 T HN . 51410 1 206 . 1 . 1 56 56 THR C C 13 176.690 . . . . . . . . 52 T C . 51410 1 207 . 1 . 1 56 56 THR CA C 13 66.42 . . . . . . . . 52 T CA . 51410 1 208 . 1 . 1 56 56 THR N N 15 114.529 . . . . . . . . 52 T N . 51410 1 209 . 1 . 1 57 57 SER H H 1 8.043 . . . . . . . . 53 S HN . 51410 1 210 . 1 . 1 57 57 SER C C 13 176.750 . . . . . . . . 53 S C . 51410 1 211 . 1 . 1 57 57 SER CA C 13 61.57 . . . . . . . . 53 S CA . 51410 1 212 . 1 . 1 57 57 SER N N 15 118.212 . . . . . . . . 53 S N . 51410 1 213 . 1 . 1 58 58 LEU H H 1 7.725 . . . . . . . . 54 L HN . 51410 1 214 . 1 . 1 58 58 LEU C C 13 178.930 . . . . . . . . 54 L C . 51410 1 215 . 1 . 1 58 58 LEU CA C 13 58.08 . . . . . . . . 54 L CA . 51410 1 216 . 1 . 1 58 58 LEU N N 15 123.838 . . . . . . . . 54 L N . 51410 1 217 . 1 . 1 59 59 ILE H H 1 7.984 . . . . . . . . 55 I HN . 51410 1 218 . 1 . 1 59 59 ILE C C 13 177.380 . . . . . . . . 55 I C . 51410 1 219 . 1 . 1 59 59 ILE CA C 13 64.52 . . . . . . . . 55 I CA . 51410 1 220 . 1 . 1 59 59 ILE N N 15 118.466 . . . . . . . . 55 I N . 51410 1 221 . 1 . 1 60 60 HIS H H 1 8.219 . . . . . . . . 56 H HN . 51410 1 222 . 1 . 1 60 60 HIS C C 13 176.820 . . . . . . . . 56 H C . 51410 1 223 . 1 . 1 60 60 HIS CA C 13 59.44 . . . . . . . . 56 H CA . 51410 1 224 . 1 . 1 60 60 HIS N N 15 118.378 . . . . . . . . 56 H N . 51410 1 225 . 1 . 1 61 61 SER H H 1 8.100 . . . . . . . . 57 S HN . 51410 1 226 . 1 . 1 61 61 SER C C 13 175.660 . . . . . . . . 57 S C . 51410 1 227 . 1 . 1 61 61 SER CA C 13 61.64 . . . . . . . . 57 S CA . 51410 1 228 . 1 . 1 61 61 SER N N 15 115.215 . . . . . . . . 57 S N . 51410 1 229 . 1 . 1 62 62 LEU H H 1 7.835 . . . . . . . . 58 L HN . 51410 1 230 . 1 . 1 62 62 LEU C C 13 178.520 . . . . . . . . 58 L C . 51410 1 231 . 1 . 1 62 62 LEU CA C 13 57.32 . . . . . . . . 58 L CA . 51410 1 232 . 1 . 1 62 62 LEU N N 15 122.028 . . . . . . . . 58 L N . 51410 1 233 . 1 . 1 63 63 ILE H H 1 7.746 . . . . . . . . 59 I HN . 51410 1 234 . 1 . 1 63 63 ILE C C 13 177.390 . . . . . . . . 59 I C . 51410 1 235 . 1 . 1 63 63 ILE CA C 13 63.33 . . . . . . . . 59 I CA . 51410 1 236 . 1 . 1 63 63 ILE N N 15 117.425 . . . . . . . . 59 I N . 51410 1 237 . 1 . 1 64 64 GLU H H 1 7.980 . . . . . . . . 60 E HN . 51410 1 238 . 1 . 1 64 64 GLU C C 13 177.740 . . . . . . . . 60 E C . 51410 1 239 . 1 . 1 64 64 GLU CA C 13 58.19 . . . . . . . . 60 E CA . 51410 1 240 . 1 . 1 64 64 GLU N N 15 121.803 . . . . . . . . 60 E N . 51410 1 241 . 1 . 1 65 65 GLU H H 1 8.194 . . . . . . . . 61 E HN . 51410 1 242 . 1 . 1 65 65 GLU C C 13 177.580 . . . . . . . . 61 E C . 51410 1 243 . 1 . 1 65 65 GLU CA C 13 57.69 . . . . . . . . 61 E CA . 51410 1 244 . 1 . 1 65 65 GLU N N 15 120.467 . . . . . . . . 61 E N . 51410 1 245 . 1 . 1 66 66 SER H H 1 7.980 . . . . . . . . 62 S HN . 51410 1 246 . 1 . 1 66 66 SER C C 13 175.080 . . . . . . . . 62 S C . 51410 1 247 . 1 . 1 66 66 SER CA C 13 59.78 . . . . . . . . 62 S CA . 51410 1 248 . 1 . 1 66 66 SER N N 15 115.943 . . . . . . . . 62 S N . 51410 1 249 . 1 . 1 67 67 GLN H H 1 7.978 . . . . . . . . 63 Q HN . 51410 1 250 . 1 . 1 67 67 GLN C C 13 176.090 . . . . . . . . 63 Q C . 51410 1 251 . 1 . 1 67 67 GLN CA C 13 56.28 . . . . . . . . 63 Q CA . 51410 1 252 . 1 . 1 67 67 GLN N N 15 121.123 . . . . . . . . 63 Q N . 51410 1 253 . 1 . 1 68 68 ASN H H 1 8.102 . . . . . . . . 64 N HN . 51410 1 254 . 1 . 1 68 68 ASN C C 13 175.330 . . . . . . . . 64 N C . 51410 1 255 . 1 . 1 68 68 ASN CA C 13 53.61 . . . . . . . . 64 N CA . 51410 1 256 . 1 . 1 68 68 ASN N N 15 119.606 . . . . . . . . 64 N N . 51410 1 257 . 1 . 1 69 69 GLN H H 1 8.165 . . . . . . . . 65 Q HN . 51410 1 258 . 1 . 1 69 69 GLN C C 13 175.880 . . . . . . . . 65 Q C . 51410 1 259 . 1 . 1 69 69 GLN CA C 13 56.12 . . . . . . . . 65 Q CA . 51410 1 260 . 1 . 1 69 69 GLN N N 15 121.054 . . . . . . . . 65 Q N . 51410 1 261 . 1 . 1 70 70 GLN H H 1 8.194 . . . . . . . . 66 Q HN . 51410 1 262 . 1 . 1 70 70 GLN C C 13 175.860 . . . . . . . . 66 Q C . 51410 1 263 . 1 . 1 70 70 GLN CA C 13 56.05 . . . . . . . . 66 Q CA . 51410 1 264 . 1 . 1 70 70 GLN N N 15 121.410 . . . . . . . . 66 Q N . 51410 1 265 . 1 . 1 71 71 GLU H H 1 8.288 . . . . . . . . 67 E HN . 51410 1 266 . 1 . 1 71 71 GLU C C 13 175.400 . . . . . . . . 67 E C . 51410 1 267 . 1 . 1 71 71 GLU CA C 13 56.80 . . . . . . . . 67 E CA . 51410 1 268 . 1 . 1 71 71 GLU N N 15 123.119 . . . . . . . . 67 E N . 51410 1 269 . 1 . 1 72 72 LYS H H 1 7.792 . . . . . . . . 68 K HN . 51410 1 270 . 1 . 1 72 72 LYS CA C 13 57.66 . . . . . . . . 68 K CA . 51410 1 271 . 1 . 1 72 72 LYS N N 15 127.894 . . . . . . . . 68 K N . 51410 1 stop_ save_