data_25788 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25788 _Entry.Title ; Two-fold symmetric structure of the 18-60 construct of S31N M2 from Influenza A in lipid bilayers ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-09-01 _Entry.Accession_date 2015-09-14 _Entry.Last_release_date 2016-02-24 _Entry.Original_release_date 2016-02-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Loren Andreas . B. . . 25788 2 Marcel Reese . . . . 25788 3 Matthew Eddy . T. . . 25788 4 Vladimir Gelev . . . . 25788 5 'Qing Zhe' Ni . . . . 25788 6 Eric Miller . A. . . 25788 7 Lyndon Emsley . . . . 25788 8 Guido Pintacuda . . . . 25788 9 James Chou . J. . . 25788 10 Robert Griffin . G. . . 25788 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25788 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Influenza . 25788 M2 . 25788 S31N . 25788 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25788 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 250 25788 '15N chemical shifts' 59 25788 '1H chemical shifts' 90 25788 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 . . 2016-02-24 . original BMRB . 25788 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N70 'BMRB Entry Tracking System' 25788 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25788 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure and Mechanism of the Influenza A M218-60 Dimer of Dimers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume 137 _Citation.Journal_issue 47 _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 14877 _Citation.Page_last 14886 _Citation.Year 2015 _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 Loren Andreas . B. . . 25788 1 2 Marcel Reese . . . . 25788 1 3 Matthew Eddy . T. . . 25788 1 4 Vladimir Gelev . . . . 25788 1 5 'Qing Zhe' Ni . . . . 25788 1 6 Eric Miller . A. . . 25788 1 7 Lyndon Emsley . . . . 25788 1 8 Guido Pintacuda . . . . 25788 1 9 James Chou . J. . . 25788 1 10 Robert Griffin . G. . . 25788 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25788 _Assembly.ID 1 _Assembly.Name 'Influenza-A M2' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $matrix_protein_2 A . yes native no no . . . 25788 1 2 entity_2 1 $matrix_protein_2 B . yes native no no . . . 25788 1 3 entity_3 1 $matrix_protein_2 C . no native no no . . . 25788 1 4 entity_4 1 $matrix_protein_2 D . no native no no . . . 25788 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_matrix_protein_2 _Entity.Sf_category entity _Entity.Sf_framecode matrix_protein_2 _Entity.Entry_ID 25788 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name matrix_protein_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; RSNDSSDPLVVAANIIGILH LILWILDRLFFKSIYRFFEH GLK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation S31N,C19S,C50S _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 . yes PDB 2KIH . 'matrix protein 2' . . . . . . . . . . . . . . 25788 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 . ARG . 25788 1 2 . SER . 25788 1 3 . ASN . 25788 1 4 . ASP . 25788 1 5 . SER . 25788 1 6 . SER . 25788 1 7 . ASP . 25788 1 8 125 PRO . 25788 1 9 126 LEU . 25788 1 10 127 VAL . 25788 1 11 128 VAL . 25788 1 12 129 ALA . 25788 1 13 130 ALA . 25788 1 14 131 ASN . 25788 1 15 132 ILE . 25788 1 16 133 ILE . 25788 1 17 134 GLY . 25788 1 18 135 ILE . 25788 1 19 136 LEU . 25788 1 20 137 HIS . 25788 1 21 138 LEU . 25788 1 22 139 ILE . 25788 1 23 140 LEU . 25788 1 24 141 TRP . 25788 1 25 142 ILE . 25788 1 26 143 LEU . 25788 1 27 144 ASP . 25788 1 28 145 ARG . 25788 1 29 146 LEU . 25788 1 30 147 PHE . 25788 1 31 148 PHE . 25788 1 32 149 LYS . 25788 1 33 150 SER . 25788 1 34 151 ILE . 25788 1 35 152 TYR . 25788 1 36 . ARG . 25788 1 37 . PHE . 25788 1 38 . PHE . 25788 1 39 . GLU . 25788 1 40 . HIS . 25788 1 41 . GLY . 25788 1 42 . LEU . 25788 1 43 . LYS . 25788 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 . ARG 1 1 25788 1 . SER 2 2 25788 1 . ASN 3 3 25788 1 . ASP 4 4 25788 1 . SER 5 5 25788 1 . SER 6 6 25788 1 . ASP 7 7 25788 1 . PRO 8 8 25788 1 . LEU 9 9 25788 1 . VAL 10 10 25788 1 . VAL 11 11 25788 1 . ALA 12 12 25788 1 . ALA 13 13 25788 1 . ASN 14 14 25788 1 . ILE 15 15 25788 1 . ILE 16 16 25788 1 . GLY 17 17 25788 1 . ILE 18 18 25788 1 . LEU 19 19 25788 1 . HIS 20 20 25788 1 . LEU 21 21 25788 1 . ILE 22 22 25788 1 . LEU 23 23 25788 1 . TRP 24 24 25788 1 . ILE 25 25 25788 1 . LEU 26 26 25788 1 . ASP 27 27 25788 1 . ARG 28 28 25788 1 . LEU 29 29 25788 1 . PHE 30 30 25788 1 . PHE 31 31 25788 1 . LYS 32 32 25788 1 . SER 33 33 25788 1 . ILE 34 34 25788 1 . TYR 35 35 25788 1 . ARG 36 36 25788 1 . PHE 37 37 25788 1 . PHE 38 38 25788 1 . GLU 39 39 25788 1 . HIS 40 40 25788 1 . GLY 41 41 25788 1 . LEU 42 42 25788 1 . LYS 43 43 25788 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25788 _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 $matrix_protein_2 . 385599 organism . 'Influenza A virus' 'Influenza A virus' . . Viruses . 'Influenzavirus A' 'Influenza A virus' A/Udorn/307/1972(H3N2)) . . . . . . . . . . . . 25788 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25788 _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 $matrix_protein_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . PET . . . 25788 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_U-13C-15N_S31N_M2 _Sample.Sf_category sample _Sample.Sf_framecode U-13C-15N_S31N_M2 _Sample.Entry_ID 25788 _Sample.ID 1 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; Per liter, 3 g 13C glucose and 1 g 15N ammonium chloride (CIL), with another 0.5 to 1 g 13C glucose added at induction (150 M IPTG, 18 C) at an OD600 of 0.7 to 0.9. The final OD600 reached 3.5 to 4, after 18 hours of expression at 18 C, 15mg of pure protein. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 1 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 1 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 1 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 50 . . '% w/w' . . . . 25788 1 5 'matrix protein 2' [U-13C,15N] . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 1 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 1 stop_ save_ save_U-13C-15N-12C-14N-ILFY-M2 _Sample.Sf_category sample _Sample.Sf_framecode U-13C-15N-12C-14N-ILFY-M2 _Sample.Entry_ID 25788 _Sample.ID 2 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; Per liter, 3 g 13C glucose and 1 g 15N ammonium chloride (CIL), with another 0.5 to 1 g 13C glucose added at induction. Cells were grown in 700 mL of media, with 300 mL of media used to dissolve the amino acids. When the OD600 reached 0.7, the reserved 300 mL of media was added, along with amino acids at natural isotopic abundance:23,24 150 mg isoleucine, 150 mg leucine, 50 mg phenylalanine, and 100 mg tyrosine (Sigma-Aldrich). Expression of protein was induced with 150 M IPTG at 18 C as before. The final OD600 reached 3.5 to 4.6, after 18 hours of expression at 18 C, and yielded up to 15 mg of pure protein. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 2 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 2 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 2 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 50 . . '% w/w' . . . . 25788 2 5 'matrix protein 2' U-13C,15N-[12C,14N-ILFY] . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 2 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 2 stop_ save_ save_1-13C-Glucose-M2 _Sample.Sf_category sample _Sample.Sf_framecode 1-13C-Glucose-M2 _Sample.Entry_ID 25788 _Sample.ID 3 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; Preparation was identical to U-13C-15N M2 except that specifically isotopically labeled glucose was used. The labeling pattern resulting from [1,6-13C]-glucose is the same as from [1-13C]-glucose25 (Omicron Biochemicals) except that the [1,6-13C]-glucose results in double the labeling level per site. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 3 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 3 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 3 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 50 . . '% w/w' . . . . 25788 3 5 'matrix protein 2' [1-13C]-Glucose . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 3 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 3 stop_ save_ save_1-6-13C2-Glucose-M2 _Sample.Sf_category sample _Sample.Sf_framecode 1-6-13C2-Glucose-M2 _Sample.Entry_ID 25788 _Sample.ID 4 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; Preparation was identical to U-13C-15N M2 except that specifically isotopically labeled glucose was used. The labeling pattern resulting from [1,6-13C]-glucose is the same as from [1-13C]-glucose25 (Omicron Biochemicals) except that the [1,6-13C]-glucose results in double the labeling level per site. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 4 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 4 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 4 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'natural abundance' . . . . . . 50 . . '% w/w' . . . . 25788 4 5 'matrix protein 2' [1,6-13C2]-Glucose . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 4 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 4 stop_ save_ save_U-13C-15N-2H-12C-13C2H21H_1-Ile_12C-13Ca-13C-13C2H21H_2-Leu_12C-13C2H21H_2-Val_M2 _Sample.Sf_category sample _Sample.Sf_framecode U-13C-15N-2H-12C-13C2H21H_1-Ile_12C-13Ca-13C-13C2H21H_2-Leu_12C-13C2H21H_2-Val_M2 _Sample.Entry_ID 25788 _Sample.ID 5 _Sample.Type membrane _Sample.Sub_type . _Sample.Details ; An overnight culture in 50 mL of 90 % 2H M9, 10 % SOC media was grown from a fresh transformation in BL21-DE3 until an OD600 of 2 to 3. Cells were then pelleted by centrifugation and transferred to 1L of 2H M9 media containing 3 g 2H-13C glucose, 1 g 15N ammonium chloride, salts, and Centrum in 1 L of 99.8 % 2H D2O. The doubling time was 2 hours. At an OD600 of 0.65 to 0.75, ILV precursors were added: 75 mg alpha-keto-butyric acid,26 sodium salt 4-13C 99 %, 3,3,4,4-2H4, 98 % (CIL), and 350 mg of 2-(13C,2H2)methyl-4-(2H3)-acetolactate prepared as described previously. Cells were harvested after 24 to 36 hours, and yielded up to 5 mg of pure protein. This labeling pattern re-sults in methyl groups with isolated 13C1H spin pairs in an otherwise 2H, 12C background at nearby sites. The protein was purified and refolded in 1H buffers, resulting in complete exchange to 1H at exchangeable sites such as the backbone amides. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 5 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 5 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 5 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'aliphatic chain [U-2H]' . . . . . . 50 . . '% w/w' . . . . 25788 5 5 'matrix protein 2' "U-13C,15N,2H-[12C,13C2H21H 1-Ile, 12C,13Ca,13C',13C2H21H 2-Leu, 12C,13C2H21H 2-Val]" . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 5 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 5 stop_ save_ save_U-13C-15N-2H-13CH3_1-Ile_M2 _Sample.Sf_category sample _Sample.Sf_framecode U-13C-15N-2H-13CH3_1-Ile_M2 _Sample.Entry_ID 25788 _Sample.ID 6 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'Precursor was 75 mg of 13C4, 98 %, 3,3-2H2, 98 % alpha-ketobutryic acid, sodium salt.' _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 6 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 6 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 6 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'aliphatic chain [U-2H]' . . . . . . 50 . . '% w/w' . . . . 25788 6 5 'matrix protein 2' 'U-13C,15N,2H-[13CH3 1-Ile]' . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 6 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 6 stop_ save_ save_U-13C-15N-2H-13C2H21H_2-Leu_13C2H21H_2-Val-M2 _Sample.Sf_category sample _Sample.Sf_framecode U-13C-15N-2H-13C2H21H_2-Leu_13C2H21H_2-Val-M2 _Sample.Entry_ID 25788 _Sample.ID 7 _Sample.Type membrane _Sample.Sub_type . _Sample.Details 'Precursor was 350 mg of U-13C,2-(2H2)methyl-4-(2H3)-acetolactate' _Sample.Aggregate_sample_number . _Sample.Solvent_system H2O _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 'sodium phosphate' 'natural abundance' . . . . . buffer 40 . . mM 1 . . . 25788 7 2 'glutamic acid' 'natural abundance' . . . . . . 30 . . mM 1 . . . 25788 7 3 'sodium azide' 'natural abundance' . . . . . . 3 . . mM 1 . . . 25788 7 4 1,2-diphytanoyl-sn-glycero-3-phosphocholine 'aliphatic chain [U-2H]' . . . . . . 50 . . '% w/w' . . . . 25788 7 5 'matrix protein 2' 'U-13C,15N,2H-[13C2H21H 2-Leu, 13C2H21H 2-Val]' . . 1 $matrix_protein_2 . protein 50 . . '% w/w' . . . . 25788 7 6 H2O 'natural abundance' . . . . . solvent 100 . . % . . . . 25788 7 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 25788 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.8 . pH 25788 1 temperature 298 5 K 25788 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS+ _Software.Sf_category software _Software.Sf_framecode TALOS+ _Software.Entry_ID 25788 _Software.ID 1 _Software.Name TALOS+ _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25788 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25788 1 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25788 _Software.ID 2 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25788 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25788 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25788 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25788 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 25788 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 1000 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 25788 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer FBML _NMR_spectrometer.Model 'Cambridge Instruments' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25788 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 25788 1 2 spectrometer_2 Bruker Avance . 900 . . . 25788 1 3 spectrometer_3 Bruker Avance . 1000 . . . 25788 1 4 spectrometer_4 FBML 'Cambridge Instruments' . 750 . . . 25788 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25788 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D ZF-TEDOR' no . . . . . . . . . . 1 $U-13C-15N_S31N_M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 2 '3D ZF-TEDOR-RFDR' no . . . . . . . . . . 1 $U-13C-15N_S31N_M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 3 '2D HN' no . . . . . . . . . . 1 $U-13C-15N_S31N_M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 4 '3D (H) CaNH' no . . . . . . . . . . 2 $U-13C-15N-12C-14N-ILFY-M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 5 '2D PAR' no . . . . . . . . . . 1 $U-13C-15N_S31N_M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 6 '2D PDSD' no . . . . . . . . . . 1 $U-13C-15N_S31N_M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 7 '2D ZF-TEDOR' no . . . . . . . . . . 4 $1-6-13C2-Glucose-M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 8 '2D RFDR' no . . . . . . . . . . 4 $1-6-13C2-Glucose-M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 9 '3D 1H-1H RFDR' no . . . . . . . . . . 2 $U-13C-15N-12C-14N-ILFY-M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 10 '4D HCHHCH' no . . . . . . . . . . 2 $U-13C-15N-12C-14N-ILFY-M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 11 '2D C-H' no . . . . . . . . . . 5 $U-13C-15N-2H-12C-13C2H21H_1-Ile_12C-13Ca-13C-13C2H21H_2-Leu_12C-13C2H21H_2-Val_M2 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25788 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25788 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS scale using adamantane as a secondary reference.' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25788 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25788 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25788 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25788 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D ZF-TEDOR' 1 $U-13C-15N_S31N_M2 anisotropic 25788 1 2 '3D ZF-TEDOR-RFDR' 1 $U-13C-15N_S31N_M2 anisotropic 25788 1 3 '2D HN' 1 $U-13C-15N_S31N_M2 anisotropic 25788 1 4 '3D (H) CaNH' 2 $U-13C-15N-12C-14N-ILFY-M2 anisotropic 25788 1 7 '2D ZF-TEDOR' 4 $1-6-13C2-Glucose-M2 anisotropic 25788 1 8 '2D RFDR' 4 $1-6-13C2-Glucose-M2 anisotropic 25788 1 11 '2D C-H' 5 $U-13C-15N-2H-12C-13C2H21H_1-Ile_12C-13Ca-13C-13C2H21H_2-Leu_12C-13C2H21H_2-Val_M2 anisotropic 25788 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 8 8 PRO C C 13 177.886 . . . . . . A 125 PRO C . 25788 1 2 . 1 1 8 8 PRO CA C 13 65.367 . . . . . . A 125 PRO CA . 25788 1 3 . 1 1 8 8 PRO CB C 13 32.689 . . . . . . A 125 PRO CB . 25788 1 4 . 1 1 8 8 PRO CG C 13 27.468 . . . . . . A 125 PRO CG . 25788 1 5 . 1 1 8 8 PRO CD C 13 50.728 . . . . . . A 125 PRO CD . 25788 1 6 . 1 1 8 8 PRO N N 15 135.180 . . . . . . A 125 PRO N . 25788 1 7 . 1 1 9 9 LEU H H 1 8.691 . . . . . . A 126 LEU H . 25788 1 8 . 1 1 9 9 LEU C C 13 178.187 . . . . . . A 126 LEU C . 25788 1 9 . 1 1 9 9 LEU CA C 13 58.123 . . . . . . A 126 LEU CA . 25788 1 10 . 1 1 9 9 LEU CB C 13 40.799 . . . . . . A 126 LEU CB . 25788 1 11 . 1 1 9 9 LEU CG C 13 28.138 . . . . . . A 126 LEU CG . 25788 1 12 . 1 1 9 9 LEU CD1 C 13 25.860 . . . . . . A 126 LEU CD1 . 25788 1 13 . 1 1 9 9 LEU CD2 C 13 23.301 . . . . . . A 126 LEU CD2 . 25788 1 14 . 1 1 9 9 LEU N N 15 115.733 . . . . . . A 126 LEU N . 25788 1 15 . 1 1 10 10 VAL H H 1 7.510 . . . . . . A 127 VAL H . 25788 1 16 . 1 1 10 10 VAL HG21 H 1 1.161 . . . . . . A 127 VAL HG21 . 25788 1 17 . 1 1 10 10 VAL HG22 H 1 1.161 . . . . . . A 127 VAL HG22 . 25788 1 18 . 1 1 10 10 VAL HG23 H 1 1.161 . . . . . . A 127 VAL HG23 . 25788 1 19 . 1 1 10 10 VAL C C 13 178.610 . . . . . . A 127 VAL C . 25788 1 20 . 1 1 10 10 VAL CA C 13 66.092 . . . . . . A 127 VAL CA . 25788 1 21 . 1 1 10 10 VAL CB C 13 31.866 . . . . . . A 127 VAL CB . 25788 1 22 . 1 1 10 10 VAL CG1 C 13 21.637 . . . . . . A 127 VAL CG1 . 25788 1 23 . 1 1 10 10 VAL CG2 C 13 23.136 . . . . . . A 127 VAL CG2 . 25788 1 24 . 1 1 10 10 VAL N N 15 119.338 . . . . . . A 127 VAL N . 25788 1 25 . 1 1 11 11 VAL H H 1 8.189 . . . . . . A 128 VAL H . 25788 1 26 . 1 1 11 11 VAL HG21 H 1 1.120 . . . . . . A 128 VAL HG21 . 25788 1 27 . 1 1 11 11 VAL HG22 H 1 1.120 . . . . . . A 128 VAL HG22 . 25788 1 28 . 1 1 11 11 VAL HG23 H 1 1.120 . . . . . . A 128 VAL HG23 . 25788 1 29 . 1 1 11 11 VAL C C 13 178.273 . . . . . . A 128 VAL C . 25788 1 30 . 1 1 11 11 VAL CA C 13 66.650 . . . . . . A 128 VAL CA . 25788 1 31 . 1 1 11 11 VAL CB C 13 31.325 . . . . . . A 128 VAL CB . 25788 1 32 . 1 1 11 11 VAL CG1 C 13 21.898 . . . . . . A 128 VAL CG1 . 25788 1 33 . 1 1 11 11 VAL CG2 C 13 22.483 . . . . . . A 128 VAL CG2 . 25788 1 34 . 1 1 11 11 VAL N N 15 120.038 . . . . . . A 128 VAL N . 25788 1 35 . 1 1 12 12 ALA H H 1 8.439 . . . . . . A 129 ALA H . 25788 1 36 . 1 1 12 12 ALA C C 13 179.401 . . . . . . A 129 ALA C . 25788 1 37 . 1 1 12 12 ALA CA C 13 55.148 . . . . . . A 129 ALA CA . 25788 1 38 . 1 1 12 12 ALA CB C 13 18.492 . . . . . . A 129 ALA CB . 25788 1 39 . 1 1 12 12 ALA N N 15 118.367 . . . . . . A 129 ALA N . 25788 1 40 . 1 1 13 13 ALA H H 1 8.428 . . . . . . A 130 ALA H . 25788 1 41 . 1 1 13 13 ALA C C 13 176.912 . . . . . . A 130 ALA C . 25788 1 42 . 1 1 13 13 ALA CA C 13 55.001 . . . . . . A 130 ALA CA . 25788 1 43 . 1 1 13 13 ALA CB C 13 18.605 . . . . . . A 130 ALA CB . 25788 1 44 . 1 1 13 13 ALA N N 15 118.963 . . . . . . A 130 ALA N . 25788 1 45 . 1 1 14 14 ASN H H 1 7.686 . . . . . . A 131 ASN H . 25788 1 46 . 1 1 14 14 ASN C C 13 175.078 . . . . . . A 131 ASN C . 25788 1 47 . 1 1 14 14 ASN CA C 13 54.740 . . . . . . A 131 ASN CA . 25788 1 48 . 1 1 14 14 ASN CB C 13 40.594 . . . . . . A 131 ASN CB . 25788 1 49 . 1 1 14 14 ASN CG C 13 177.469 . . . . . . A 131 ASN CG . 25788 1 50 . 1 1 14 14 ASN N N 15 110.836 . . . . . . A 131 ASN N . 25788 1 51 . 1 1 14 14 ASN ND2 N 15 112.920 . . . . . . A 131 ASN ND2 . 25788 1 52 . 1 1 15 15 ILE H H 1 7.712 . . . . . . A 132 ILE H . 25788 1 53 . 1 1 15 15 ILE HG12 H 1 0.854 . . . . . . A 132 ILE HG12 . 25788 1 54 . 1 1 15 15 ILE HG13 H 1 0.854 . . . . . . A 132 ILE HG13 . 25788 1 55 . 1 1 15 15 ILE C C 13 177.746 . . . . . . A 132 ILE C . 25788 1 56 . 1 1 15 15 ILE CA C 13 61.350 . . . . . . A 132 ILE CA . 25788 1 57 . 1 1 15 15 ILE CB C 13 41.265 . . . . . . A 132 ILE CB . 25788 1 58 . 1 1 15 15 ILE CG1 C 13 26.260 . . . . . . A 132 ILE CG1 . 25788 1 59 . 1 1 15 15 ILE CG2 C 13 17.200 . . . . . . A 132 ILE CG2 . 25788 1 60 . 1 1 15 15 ILE CD1 C 13 14.284 . . . . . . A 132 ILE CD1 . 25788 1 61 . 1 1 15 15 ILE N N 15 110.420 . . . . . . A 132 ILE N . 25788 1 62 . 1 1 16 16 ILE H H 1 7.621 . . . . . . A 133 ILE H . 25788 1 63 . 1 1 16 16 ILE HG12 H 1 1.006 . . . . . . A 133 ILE HG12 . 25788 1 64 . 1 1 16 16 ILE HG13 H 1 1.006 . . . . . . A 133 ILE HG13 . 25788 1 65 . 1 1 16 16 ILE C C 13 175.337 . . . . . . A 133 ILE C . 25788 1 66 . 1 1 16 16 ILE CA C 13 64.273 . . . . . . A 133 ILE CA . 25788 1 67 . 1 1 16 16 ILE CB C 13 37.633 . . . . . . A 133 ILE CB . 25788 1 68 . 1 1 16 16 ILE CG1 C 13 28.877 . . . . . . A 133 ILE CG1 . 25788 1 69 . 1 1 16 16 ILE CG2 C 13 17.187 . . . . . . A 133 ILE CG2 . 25788 1 70 . 1 1 16 16 ILE CD1 C 13 14.621 . . . . . . A 133 ILE CD1 . 25788 1 71 . 1 1 16 16 ILE N N 15 121.299 . . . . . . A 133 ILE N . 25788 1 72 . 1 1 17 17 GLY H H 1 9.154 . . . . . . A 134 GLY H . 25788 1 73 . 1 1 17 17 GLY C C 13 175.979 . . . . . . A 134 GLY C . 25788 1 74 . 1 1 17 17 GLY CA C 13 47.617 . . . . . . A 134 GLY CA . 25788 1 75 . 1 1 17 17 GLY N N 15 109.835 . . . . . . A 134 GLY N . 25788 1 76 . 1 1 18 18 ILE H H 1 8.265 . . . . . . A 135 ILE H . 25788 1 77 . 1 1 18 18 ILE HG12 H 1 1.108 . . . . . . A 135 ILE HG12 . 25788 1 78 . 1 1 18 18 ILE HG13 H 1 1.108 . . . . . . A 135 ILE HG13 . 25788 1 79 . 1 1 18 18 ILE C C 13 176.873 . . . . . . A 135 ILE C . 25788 1 80 . 1 1 18 18 ILE CA C 13 64.134 . . . . . . A 135 ILE CA . 25788 1 81 . 1 1 18 18 ILE CB C 13 37.126 . . . . . . A 135 ILE CB . 25788 1 82 . 1 1 18 18 ILE CG1 C 13 28.797 . . . . . . A 135 ILE CG1 . 25788 1 83 . 1 1 18 18 ILE CG2 C 13 17.725 . . . . . . A 135 ILE CG2 . 25788 1 84 . 1 1 18 18 ILE CD1 C 13 12.693 . . . . . . A 135 ILE CD1 . 25788 1 85 . 1 1 18 18 ILE N N 15 121.438 . . . . . . A 135 ILE N . 25788 1 86 . 1 1 19 19 LEU H H 1 8.464 . . . . . . A 136 LEU H . 25788 1 87 . 1 1 19 19 LEU C C 13 177.412 . . . . . . A 136 LEU C . 25788 1 88 . 1 1 19 19 LEU CA C 13 57.605 . . . . . . A 136 LEU CA . 25788 1 89 . 1 1 19 19 LEU CB C 13 41.688 . . . . . . A 136 LEU CB . 25788 1 90 . 1 1 19 19 LEU CG C 13 26.801 . . . . . . A 136 LEU CG . 25788 1 91 . 1 1 19 19 LEU CD1 C 13 26.074 . . . . . . A 136 LEU CD1 . 25788 1 92 . 1 1 19 19 LEU CD2 C 13 24.674 . . . . . . A 136 LEU CD2 . 25788 1 93 . 1 1 19 19 LEU N N 15 118.641 . . . . . . A 136 LEU N . 25788 1 94 . 1 1 20 20 HIS H H 1 8.599 . . . . . . A 137 HIS H . 25788 1 95 . 1 1 20 20 HIS HE2 H 1 14.889 . . . . . . A 137 HIS HE2 . 25788 1 96 . 1 1 20 20 HIS C C 13 175.564 . . . . . . A 137 HIS C . 25788 1 97 . 1 1 20 20 HIS CA C 13 59.266 . . . . . . A 137 HIS CA . 25788 1 98 . 1 1 20 20 HIS CB C 13 30.327 . . . . . . A 137 HIS CB . 25788 1 99 . 1 1 20 20 HIS CG C 13 136.279 . . . . . . A 137 HIS CG . 25788 1 100 . 1 1 20 20 HIS CD2 C 13 119.147 . . . . . . A 137 HIS CD2 . 25788 1 101 . 1 1 20 20 HIS CE1 C 13 136.880 . . . . . . A 137 HIS CE1 . 25788 1 102 . 1 1 20 20 HIS N N 15 116.550 . . . . . . A 137 HIS N . 25788 1 103 . 1 1 20 20 HIS ND1 N 15 251.069 . . . . . . A 137 HIS ND1 . 25788 1 104 . 1 1 20 20 HIS NE2 N 15 173.470 . . . . . . A 137 HIS NE2 . 25788 1 105 . 1 1 21 21 LEU H H 1 7.981 . . . . . . A 138 LEU H . 25788 1 106 . 1 1 21 21 LEU HG H 1 1.057 . . . . . . A 138 LEU HG . 25788 1 107 . 1 1 21 21 LEU C C 13 178.731 . . . . . . A 138 LEU C . 25788 1 108 . 1 1 21 21 LEU CA C 13 58.418 . . . . . . A 138 LEU CA . 25788 1 109 . 1 1 21 21 LEU CB C 13 42.313 . . . . . . A 138 LEU CB . 25788 1 110 . 1 1 21 21 LEU CG C 13 26.415 . . . . . . A 138 LEU CG . 25788 1 111 . 1 1 21 21 LEU CD1 C 13 26.498 . . . . . . A 138 LEU CD1 . 25788 1 112 . 1 1 21 21 LEU CD2 C 13 22.509 . . . . . . A 138 LEU CD2 . 25788 1 113 . 1 1 21 21 LEU N N 15 116.334 . . . . . . A 138 LEU N . 25788 1 114 . 1 1 22 22 ILE H H 1 8.289 . . . . . . A 139 ILE H . 25788 1 115 . 1 1 22 22 ILE HG12 H 1 1.047 . . . . . . A 139 ILE HG12 . 25788 1 116 . 1 1 22 22 ILE HG13 H 1 1.047 . . . . . . A 139 ILE HG13 . 25788 1 117 . 1 1 22 22 ILE C C 13 175.907 . . . . . . A 139 ILE C . 25788 1 118 . 1 1 22 22 ILE CA C 13 60.425 . . . . . . A 139 ILE CA . 25788 1 119 . 1 1 22 22 ILE CB C 13 37.178 . . . . . . A 139 ILE CB . 25788 1 120 . 1 1 22 22 ILE CG1 C 13 30.230 . . . . . . A 139 ILE CG1 . 25788 1 121 . 1 1 22 22 ILE CG2 C 13 19.651 . . . . . . A 139 ILE CG2 . 25788 1 122 . 1 1 22 22 ILE CD1 C 13 13.536 . . . . . . A 139 ILE CD1 . 25788 1 123 . 1 1 22 22 ILE N N 15 114.269 . . . . . . A 139 ILE N . 25788 1 124 . 1 1 23 23 LEU H H 1 8.518 . . . . . . A 140 LEU H . 25788 1 125 . 1 1 23 23 LEU HG H 1 1.091 . . . . . . A 140 LEU HG . 25788 1 126 . 1 1 23 23 LEU C C 13 178.534 . . . . . . A 140 LEU C . 25788 1 127 . 1 1 23 23 LEU CA C 13 58.505 . . . . . . A 140 LEU CA . 25788 1 128 . 1 1 23 23 LEU CB C 13 41.306 . . . . . . A 140 LEU CB . 25788 1 129 . 1 1 23 23 LEU CG C 13 26.929 . . . . . . A 140 LEU CG . 25788 1 130 . 1 1 23 23 LEU CD1 C 13 25.008 . . . . . . A 140 LEU CD1 . 25788 1 131 . 1 1 23 23 LEU CD2 C 13 24.440 . . . . . . A 140 LEU CD2 . 25788 1 132 . 1 1 23 23 LEU N N 15 126.307 . . . . . . A 140 LEU N . 25788 1 133 . 1 1 24 24 TRP H H 1 9.799 . . . . . . A 141 TRP H . 25788 1 134 . 1 1 24 24 TRP HE1 H 1 10.826 . . . . . . A 141 TRP HE1 . 25788 1 135 . 1 1 24 24 TRP C C 13 178.577 . . . . . . A 141 TRP C . 25788 1 136 . 1 1 24 24 TRP CA C 13 60.713 . . . . . . A 141 TRP CA . 25788 1 137 . 1 1 24 24 TRP CB C 13 28.216 . . . . . . A 141 TRP CB . 25788 1 138 . 1 1 24 24 TRP CG C 13 111.799 . . . . . . A 141 TRP CG . 25788 1 139 . 1 1 24 24 TRP CD1 C 13 125.059 . . . . . . A 141 TRP CD1 . 25788 1 140 . 1 1 24 24 TRP CD2 C 13 129.327 . . . . . . A 141 TRP CD2 . 25788 1 141 . 1 1 24 24 TRP CE2 C 13 138.728 . . . . . . A 141 TRP CE2 . 25788 1 142 . 1 1 24 24 TRP CE3 C 13 119.699 . . . . . . A 141 TRP CE3 . 25788 1 143 . 1 1 24 24 TRP CZ2 C 13 114.040 . . . . . . A 141 TRP CZ2 . 25788 1 144 . 1 1 24 24 TRP CZ3 C 13 121.655 . . . . . . A 141 TRP CZ3 . 25788 1 145 . 1 1 24 24 TRP CH2 C 13 124.358 . . . . . . A 141 TRP CH2 . 25788 1 146 . 1 1 24 24 TRP N N 15 121.039 . . . . . . A 141 TRP N . 25788 1 147 . 1 1 24 24 TRP NE1 N 15 128.847 . . . . . . A 141 TRP NE1 . 25788 1 148 . 1 1 25 25 ILE H H 1 8.380 . . . . . . A 142 ILE H . 25788 1 149 . 1 1 25 25 ILE HG12 H 1 1.015 . . . . . . A 142 ILE HG12 . 25788 1 150 . 1 1 25 25 ILE HG13 H 1 1.015 . . . . . . A 142 ILE HG13 . 25788 1 151 . 1 1 25 25 ILE C C 13 178.361 . . . . . . A 142 ILE C . 25788 1 152 . 1 1 25 25 ILE CA C 13 64.227 . . . . . . A 142 ILE CA . 25788 1 153 . 1 1 25 25 ILE CB C 13 37.941 . . . . . . A 142 ILE CB . 25788 1 154 . 1 1 25 25 ILE CG1 C 13 28.792 . . . . . . A 142 ILE CG1 . 25788 1 155 . 1 1 25 25 ILE CG2 C 13 18.555 . . . . . . A 142 ILE CG2 . 25788 1 156 . 1 1 25 25 ILE CD1 C 13 14.180 . . . . . . A 142 ILE CD1 . 25788 1 157 . 1 1 25 25 ILE N N 15 116.764 . . . . . . A 142 ILE N . 25788 1 158 . 1 1 26 26 LEU H H 1 8.858 . . . . . . A 143 LEU H . 25788 1 159 . 1 1 26 26 LEU C C 13 179.930 . . . . . . A 143 LEU C . 25788 1 160 . 1 1 26 26 LEU CA C 13 57.709 . . . . . . A 143 LEU CA . 25788 1 161 . 1 1 26 26 LEU CB C 13 41.673 . . . . . . A 143 LEU CB . 25788 1 162 . 1 1 26 26 LEU CG C 13 26.471 . . . . . . A 143 LEU CG . 25788 1 163 . 1 1 26 26 LEU CD1 C 13 23.212 . . . . . . A 143 LEU CD1 . 25788 1 164 . 1 1 26 26 LEU CD2 C 13 22.593 . . . . . . A 143 LEU CD2 . 25788 1 165 . 1 1 26 26 LEU N N 15 119.319 . . . . . . A 143 LEU N . 25788 1 166 . 1 1 27 27 ASP H H 1 9.446 . . . . . . A 144 ASP H . 25788 1 167 . 1 1 27 27 ASP C C 13 178.506 . . . . . . A 144 ASP C . 25788 1 168 . 1 1 27 27 ASP CA C 13 57.865 . . . . . . A 144 ASP CA . 25788 1 169 . 1 1 27 27 ASP CB C 13 42.759 . . . . . . A 144 ASP CB . 25788 1 170 . 1 1 27 27 ASP CG C 13 180.189 . . . . . . A 144 ASP CG . 25788 1 171 . 1 1 27 27 ASP N N 15 120.965 . . . . . . A 144 ASP N . 25788 1 172 . 1 1 28 28 ARG H H 1 8.569 . . . . . . A 145 ARG H . 25788 1 173 . 1 1 28 28 ARG C C 13 178.483 . . . . . . A 145 ARG C . 25788 1 174 . 1 1 28 28 ARG CA C 13 57.778 . . . . . . A 145 ARG CA . 25788 1 175 . 1 1 28 28 ARG CB C 13 29.567 . . . . . . A 145 ARG CB . 25788 1 176 . 1 1 28 28 ARG CG C 13 25.899 . . . . . . A 145 ARG CG . 25788 1 177 . 1 1 28 28 ARG CD C 13 42.762 . . . . . . A 145 ARG CD . 25788 1 178 . 1 1 28 28 ARG CZ C 13 159.631 . . . . . . A 145 ARG CZ . 25788 1 179 . 1 1 28 28 ARG N N 15 116.733 . . . . . . A 145 ARG N . 25788 1 180 . 1 1 28 28 ARG NE N 15 84.466 . . . . . . A 145 ARG NE . 25788 1 181 . 1 1 29 29 LEU H H 1 8.133 . . . . . . A 146 LEU H . 25788 1 182 . 1 1 29 29 LEU C C 13 177.521 . . . . . . A 146 LEU C . 25788 1 183 . 1 1 29 29 LEU CA C 13 56.325 . . . . . . A 146 LEU CA . 25788 1 184 . 1 1 29 29 LEU CB C 13 43.000 . . . . . . A 146 LEU CB . 25788 1 185 . 1 1 29 29 LEU CG C 13 26.670 . . . . . . A 146 LEU CG . 25788 1 186 . 1 1 29 29 LEU CD1 C 13 25.481 . . . . . . A 146 LEU CD1 . 25788 1 187 . 1 1 29 29 LEU CD2 C 13 22.935 . . . . . . A 146 LEU CD2 . 25788 1 188 . 1 1 29 29 LEU N N 15 114.549 . . . . . . A 146 LEU N . 25788 1 189 . 1 1 30 30 PHE H H 1 7.946 . . . . . . A 147 PHE H . 25788 1 190 . 1 1 30 30 PHE C C 13 175.633 . . . . . . A 147 PHE C . 25788 1 191 . 1 1 30 30 PHE CA C 13 58.408 . . . . . . A 147 PHE CA . 25788 1 192 . 1 1 30 30 PHE CB C 13 41.525 . . . . . . A 147 PHE CB . 25788 1 193 . 1 1 30 30 PHE CD1 C 13 131.845 . . . . . . A 147 PHE CD1 . 25788 1 194 . 1 1 30 30 PHE CD2 C 13 131.845 . . . . . . A 147 PHE CD2 . 25788 1 195 . 1 1 30 30 PHE N N 15 112.643 . . . . . . A 147 PHE N . 25788 1 196 . 1 1 31 31 PHE H H 1 7.763 . . . . . . A 148 PHE H . 25788 1 197 . 1 1 31 31 PHE C C 13 175.834 . . . . . . A 148 PHE C . 25788 1 198 . 1 1 31 31 PHE CA C 13 60.950 . . . . . . A 148 PHE CA . 25788 1 199 . 1 1 31 31 PHE CB C 13 39.071 . . . . . . A 148 PHE CB . 25788 1 200 . 1 1 31 31 PHE CD1 C 13 131.807 . . . . . . A 148 PHE CD1 . 25788 1 201 . 1 1 31 31 PHE CD2 C 13 131.807 . . . . . . A 148 PHE CD2 . 25788 1 202 . 1 1 31 31 PHE N N 15 116.558 . . . . . . A 148 PHE N . 25788 1 203 . 1 1 32 32 LYS H H 1 10.295 . . . . . . A 149 LYS H . 25788 1 204 . 1 1 32 32 LYS C C 13 175.590 . . . . . . A 149 LYS C . 25788 1 205 . 1 1 32 32 LYS CA C 13 56.723 . . . . . . A 149 LYS CA . 25788 1 206 . 1 1 32 32 LYS CB C 13 30.395 . . . . . . A 149 LYS CB . 25788 1 207 . 1 1 32 32 LYS CG C 13 25.198 . . . . . . A 149 LYS CG . 25788 1 208 . 1 1 32 32 LYS CD C 13 29.343 . . . . . . A 149 LYS CD . 25788 1 209 . 1 1 32 32 LYS CE C 13 42.456 . . . . . . A 149 LYS CE . 25788 1 210 . 1 1 32 32 LYS N N 15 120.261 . . . . . . A 149 LYS N . 25788 1 211 . 1 1 32 32 LYS NZ N 15 32.214 . . . . . . A 149 LYS NZ . 25788 1 212 . 1 1 33 33 SER H H 1 9.688 . . . . . . A 150 SER H . 25788 1 213 . 1 1 33 33 SER C C 13 174.425 . . . . . . A 150 SER C . 25788 1 214 . 1 1 33 33 SER CA C 13 60.620 . . . . . . A 150 SER CA . 25788 1 215 . 1 1 33 33 SER CB C 13 66.910 . . . . . . A 150 SER CB . 25788 1 216 . 1 1 33 33 SER N N 15 110.950 . . . . . . A 150 SER N . 25788 1 217 . 1 1 34 34 ILE H H 1 10.356 . . . . . . A 151 ILE H . 25788 1 218 . 1 1 34 34 ILE HG12 H 1 0.922 . . . . . . A 151 ILE HG12 . 25788 1 219 . 1 1 34 34 ILE HG13 H 1 0.922 . . . . . . A 151 ILE HG13 . 25788 1 220 . 1 1 34 34 ILE C C 13 175.964 . . . . . . A 151 ILE C . 25788 1 221 . 1 1 34 34 ILE CA C 13 65.844 . . . . . . A 151 ILE CA . 25788 1 222 . 1 1 34 34 ILE CB C 13 38.232 . . . . . . A 151 ILE CB . 25788 1 223 . 1 1 34 34 ILE CG1 C 13 28.515 . . . . . . A 151 ILE CG1 . 25788 1 224 . 1 1 34 34 ILE CG2 C 13 17.221 . . . . . . A 151 ILE CG2 . 25788 1 225 . 1 1 34 34 ILE CD1 C 13 13.782 . . . . . . A 151 ILE CD1 . 25788 1 226 . 1 1 34 34 ILE N N 15 126.206 . . . . . . A 151 ILE N . 25788 1 227 . 1 1 35 35 TYR N N 15 118.049 . . . . . . A 152 TYR N . 25788 1 228 . 2 1 7 7 ASP H H 1 8.474 . . . . . . . 224 ASP H . 25788 1 229 . 2 1 7 7 ASP C C 13 175.000 . . . . . . . 224 ASP C . 25788 1 230 . 2 1 7 7 ASP CA C 13 51.985 . . . . . . . 224 ASP CA . 25788 1 231 . 2 1 7 7 ASP CB C 13 41.865 . . . . . . . 224 ASP CB . 25788 1 232 . 2 1 7 7 ASP CG C 13 179.075 . . . . . . . 224 ASP CG . 25788 1 233 . 2 1 7 7 ASP N N 15 124.149 . . . . . . . 224 ASP N . 25788 1 234 . 2 1 8 8 PRO C C 13 177.512 . . . . . . . 225 PRO C . 25788 1 235 . 2 1 8 8 PRO CA C 13 65.323 . . . . . . . 225 PRO CA . 25788 1 236 . 2 1 8 8 PRO CB C 13 32.625 . . . . . . . 225 PRO CB . 25788 1 237 . 2 1 8 8 PRO CG C 13 27.416 . . . . . . . 225 PRO CG . 25788 1 238 . 2 1 8 8 PRO CD C 13 50.667 . . . . . . . 225 PRO CD . 25788 1 239 . 2 1 8 8 PRO N N 15 136.194 . . . . . . . 225 PRO N . 25788 1 240 . 2 1 9 9 LEU H H 1 8.638 . . . . . . . 226 LEU H . 25788 1 241 . 2 1 9 9 LEU C C 13 178.309 . . . . . . . 226 LEU C . 25788 1 242 . 2 1 9 9 LEU CA C 13 57.858 . . . . . . . 226 LEU CA . 25788 1 243 . 2 1 9 9 LEU CB C 13 41.287 . . . . . . . 226 LEU CB . 25788 1 244 . 2 1 9 9 LEU CG C 13 26.501 . . . . . . . 226 LEU CG . 25788 1 245 . 2 1 9 9 LEU CD1 C 13 25.285 . . . . . . . 226 LEU CD1 . 25788 1 246 . 2 1 9 9 LEU CD2 C 13 22.575 . . . . . . . 226 LEU CD2 . 25788 1 247 . 2 1 9 9 LEU N N 15 116.185 . . . . . . . 226 LEU N . 25788 1 248 . 2 1 10 10 VAL H H 1 7.429 . . . . . . . 227 VAL H . 25788 1 249 . 2 1 10 10 VAL HG21 H 1 1.114 . . . . . . . 227 VAL HG2 . 25788 1 250 . 2 1 10 10 VAL HG22 H 1 1.114 . . . . . . . 227 VAL HG2 . 25788 1 251 . 2 1 10 10 VAL HG23 H 1 1.114 . . . . . . . 227 VAL HG2 . 25788 1 252 . 2 1 10 10 VAL C C 13 177.680 . . . . . . . 227 VAL C . 25788 1 253 . 2 1 10 10 VAL CA C 13 66.618 . . . . . . . 227 VAL CA . 25788 1 254 . 2 1 10 10 VAL CB C 13 31.523 . . . . . . . 227 VAL CB . 25788 1 255 . 2 1 10 10 VAL CG1 C 13 22.444 . . . . . . . 227 VAL CG1 . 25788 1 256 . 2 1 10 10 VAL CG2 C 13 21.605 . . . . . . . 227 VAL CG2 . 25788 1 257 . 2 1 10 10 VAL N N 15 119.065 . . . . . . . 227 VAL N . 25788 1 258 . 2 1 11 11 VAL H H 1 7.984 . . . . . . . 228 VAL H . 25788 1 259 . 2 1 11 11 VAL HG21 H 1 1.239 . . . . . . . 228 VAL HG2 . 25788 1 260 . 2 1 11 11 VAL HG22 H 1 1.239 . . . . . . . 228 VAL HG2 . 25788 1 261 . 2 1 11 11 VAL HG23 H 1 1.239 . . . . . . . 228 VAL HG2 . 25788 1 262 . 2 1 11 11 VAL C C 13 178.699 . . . . . . . 228 VAL C . 25788 1 263 . 2 1 11 11 VAL CA C 13 65.627 . . . . . . . 228 VAL CA . 25788 1 264 . 2 1 11 11 VAL CB C 13 31.658 . . . . . . . 228 VAL CB . 25788 1 265 . 2 1 11 11 VAL CG1 C 13 21.540 . . . . . . . 228 VAL CG1 . 25788 1 266 . 2 1 11 11 VAL CG2 C 13 22.663 . . . . . . . 228 VAL CG2 . 25788 1 267 . 2 1 11 11 VAL N N 15 118.746 . . . . . . . 228 VAL N . 25788 1 268 . 2 1 12 12 ALA H H 1 8.525 . . . . . . . 229 ALA H . 25788 1 269 . 2 1 12 12 ALA C C 13 178.638 . . . . . . . 229 ALA C . 25788 1 270 . 2 1 12 12 ALA CA C 13 55.372 . . . . . . . 229 ALA CA . 25788 1 271 . 2 1 12 12 ALA CB C 13 18.438 . . . . . . . 229 ALA CB . 25788 1 272 . 2 1 12 12 ALA N N 15 119.881 . . . . . . . 229 ALA N . 25788 1 273 . 2 1 13 13 ALA H H 1 8.364 . . . . . . . 230 ALA H . 25788 1 274 . 2 1 13 13 ALA C C 13 178.264 . . . . . . . 230 ALA C . 25788 1 275 . 2 1 13 13 ALA CA C 13 55.377 . . . . . . . 230 ALA CA . 25788 1 276 . 2 1 13 13 ALA CB C 13 18.704 . . . . . . . 230 ALA CB . 25788 1 277 . 2 1 13 13 ALA N N 15 117.892 . . . . . . . 230 ALA N . 25788 1 278 . 2 1 14 14 ASN H H 1 8.725 . . . . . . . 231 ASN H . 25788 1 279 . 2 1 14 14 ASN C C 13 177.489 . . . . . . . 231 ASN C . 25788 1 280 . 2 1 14 14 ASN CA C 13 58.010 . . . . . . . 231 ASN CA . 25788 1 281 . 2 1 14 14 ASN CB C 13 39.892 . . . . . . . 231 ASN CB . 25788 1 282 . 2 1 14 14 ASN CG C 13 174.810 . . . . . . . 231 ASN CG . 25788 1 283 . 2 1 14 14 ASN N N 15 115.603 . . . . . . . 231 ASN N . 25788 1 284 . 2 1 14 14 ASN ND2 N 15 115.328 . . . . . . . 231 ASN ND2 . 25788 1 285 . 2 1 15 15 ILE H H 1 8.688 . . . . . . . 232 ILE H . 25788 1 286 . 2 1 15 15 ILE HG12 H 1 0.954 . . . . . . . 232 ILE HG1 . 25788 1 287 . 2 1 15 15 ILE HG13 H 1 0.954 . . . . . . . 232 ILE HG1 . 25788 1 288 . 2 1 15 15 ILE C C 13 177.215 . . . . . . . 232 ILE C . 25788 1 289 . 2 1 15 15 ILE CA C 13 65.574 . . . . . . . 232 ILE CA . 25788 1 290 . 2 1 15 15 ILE CB C 13 37.178 . . . . . . . 232 ILE CB . 25788 1 291 . 2 1 15 15 ILE CG1 C 13 29.611 . . . . . . . 232 ILE CG1 . 25788 1 292 . 2 1 15 15 ILE CG2 C 13 17.644 . . . . . . . 232 ILE CG2 . 25788 1 293 . 2 1 15 15 ILE CD1 C 13 14.116 . . . . . . . 232 ILE CD1 . 25788 1 294 . 2 1 15 15 ILE N N 15 118.775 . . . . . . . 232 ILE N . 25788 1 295 . 2 1 16 16 ILE H H 1 8.472 . . . . . . . 233 ILE H . 25788 1 296 . 2 1 16 16 ILE HG12 H 1 0.856 . . . . . . . 233 ILE HG1 . 25788 1 297 . 2 1 16 16 ILE HG13 H 1 0.856 . . . . . . . 233 ILE HG1 . 25788 1 298 . 2 1 16 16 ILE C C 13 177.650 . . . . . . . 233 ILE C . 25788 1 299 . 2 1 16 16 ILE CA C 13 66.000 . . . . . . . 233 ILE CA . 25788 1 300 . 2 1 16 16 ILE CB C 13 37.145 . . . . . . . 233 ILE CB . 25788 1 301 . 2 1 16 16 ILE CG1 C 13 30.240 . . . . . . . 233 ILE CG1 . 25788 1 302 . 2 1 16 16 ILE CG2 C 13 19.624 . . . . . . . 233 ILE CG2 . 25788 1 303 . 2 1 16 16 ILE CD1 C 13 13.610 . . . . . . . 233 ILE CD1 . 25788 1 304 . 2 1 16 16 ILE N N 15 120.164 . . . . . . . 233 ILE N . 25788 1 305 . 2 1 17 17 GLY H H 1 8.718 . . . . . . . 234 GLY H . 25788 1 306 . 2 1 17 17 GLY C C 13 175.208 . . . . . . . 234 GLY C . 25788 1 307 . 2 1 17 17 GLY CA C 13 47.952 . . . . . . . 234 GLY CA . 25788 1 308 . 2 1 17 17 GLY N N 15 106.809 . . . . . . . 234 GLY N . 25788 1 309 . 2 1 18 18 ILE H H 1 8.621 . . . . . . . 235 ILE H . 25788 1 310 . 2 1 18 18 ILE HG12 H 1 0.991 . . . . . . . 235 ILE HG1 . 25788 1 311 . 2 1 18 18 ILE HG13 H 1 0.991 . . . . . . . 235 ILE HG1 . 25788 1 312 . 2 1 18 18 ILE C C 13 177.200 . . . . . . . 235 ILE C . 25788 1 313 . 2 1 18 18 ILE CA C 13 66.085 . . . . . . . 235 ILE CA . 25788 1 314 . 2 1 18 18 ILE CB C 13 37.595 . . . . . . . 235 ILE CB . 25788 1 315 . 2 1 18 18 ILE CG1 C 13 30.693 . . . . . . . 235 ILE CG1 . 25788 1 316 . 2 1 18 18 ILE CG2 C 13 17.960 . . . . . . . 235 ILE CG2 . 25788 1 317 . 2 1 18 18 ILE CD1 C 13 14.213 . . . . . . . 235 ILE CD1 . 25788 1 318 . 2 1 18 18 ILE N N 15 121.901 . . . . . . . 235 ILE N . 25788 1 319 . 2 1 19 19 LEU H H 1 8.797 . . . . . . . 236 LEU H . 25788 1 320 . 2 1 19 19 LEU HG H 1 1.085 . . . . . . . 236 LEU HG . 25788 1 321 . 2 1 19 19 LEU C C 13 177.284 . . . . . . . 236 LEU C . 25788 1 322 . 2 1 19 19 LEU CA C 13 58.132 . . . . . . . 236 LEU CA . 25788 1 323 . 2 1 19 19 LEU CB C 13 41.264 . . . . . . . 236 LEU CB . 25788 1 324 . 2 1 19 19 LEU CG C 13 26.467 . . . . . . . 236 LEU CG . 25788 1 325 . 2 1 19 19 LEU CD1 C 13 24.726 . . . . . . . 236 LEU CD1 . 25788 1 326 . 2 1 19 19 LEU CD2 C 13 24.437 . . . . . . . 236 LEU CD2 . 25788 1 327 . 2 1 19 19 LEU N N 15 119.929 . . . . . . . 236 LEU N . 25788 1 328 . 2 1 20 20 HIS H H 1 8.721 . . . . . . . 237 HIS H . 25788 1 329 . 2 1 20 20 HIS HE2 H 1 12.151 . . . . . . . 237 HIS HE2 . 25788 1 330 . 2 1 20 20 HIS C C 13 177.331 . . . . . . . 237 HIS C . 25788 1 331 . 2 1 20 20 HIS CA C 13 62.320 . . . . . . . 237 HIS CA . 25788 1 332 . 2 1 20 20 HIS CB C 13 31.270 . . . . . . . 237 HIS CB . 25788 1 333 . 2 1 20 20 HIS CG C 13 135.819 . . . . . . . 237 HIS CG . 25788 1 334 . 2 1 20 20 HIS CD2 C 13 117.215 . . . . . . . 237 HIS CD2 . 25788 1 335 . 2 1 20 20 HIS CE1 C 13 135.748 . . . . . . . 237 HIS CE1 . 25788 1 336 . 2 1 20 20 HIS N N 15 118.864 . . . . . . . 237 HIS N . 25788 1 337 . 2 1 20 20 HIS ND1 N 15 251.566 . . . . . . . 237 HIS ND1 . 25788 1 338 . 2 1 20 20 HIS NE2 N 15 166.796 . . . . . . . 237 HIS NE2 . 25788 1 339 . 2 1 21 21 LEU H H 1 8.275 . . . . . . . 238 LEU H . 25788 1 340 . 2 1 21 21 LEU HG H 1 0.855 . . . . . . . 238 LEU HG . 25788 1 341 . 2 1 21 21 LEU C C 13 178.271 . . . . . . . 238 LEU C . 25788 1 342 . 2 1 21 21 LEU CA C 13 58.255 . . . . . . . 238 LEU CA . 25788 1 343 . 2 1 21 21 LEU CB C 13 40.425 . . . . . . . 238 LEU CB . 25788 1 344 . 2 1 21 21 LEU CG C 13 26.509 . . . . . . . 238 LEU CG . 25788 1 345 . 2 1 21 21 LEU CD1 C 13 21.965 . . . . . . . 238 LEU CD1 . 25788 1 346 . 2 1 21 21 LEU CD2 C 13 26.042 . . . . . . . 238 LEU CD2 . 25788 1 347 . 2 1 21 21 LEU N N 15 120.531 . . . . . . . 238 LEU N . 25788 1 348 . 2 1 22 22 ILE H H 1 8.983 . . . . . . . 239 ILE H . 25788 1 349 . 2 1 22 22 ILE HG12 H 1 0.930 . . . . . . . 239 ILE HG1 . 25788 1 350 . 2 1 22 22 ILE HG13 H 1 0.930 . . . . . . . 239 ILE HG1 . 25788 1 351 . 2 1 22 22 ILE C C 13 177.405 . . . . . . . 239 ILE C . 25788 1 352 . 2 1 22 22 ILE CA C 13 65.543 . . . . . . . 239 ILE CA . 25788 1 353 . 2 1 22 22 ILE CB C 13 37.249 . . . . . . . 239 ILE CB . 25788 1 354 . 2 1 22 22 ILE CG1 C 13 29.603 . . . . . . . 239 ILE CG1 . 25788 1 355 . 2 1 22 22 ILE CG2 C 13 17.207 . . . . . . . 239 ILE CG2 . 25788 1 356 . 2 1 22 22 ILE CD1 C 13 13.869 . . . . . . . 239 ILE CD1 . 25788 1 357 . 2 1 22 22 ILE N N 15 118.698 . . . . . . . 239 ILE N . 25788 1 358 . 2 1 23 23 LEU H H 1 8.702 . . . . . . . 240 LEU H . 25788 1 359 . 2 1 23 23 LEU C C 13 179.334 . . . . . . . 240 LEU C . 25788 1 360 . 2 1 23 23 LEU CA C 13 58.130 . . . . . . . 240 LEU CA . 25788 1 361 . 2 1 23 23 LEU CB C 13 40.791 . . . . . . . 240 LEU CB . 25788 1 362 . 2 1 23 23 LEU CG C 13 26.996 . . . . . . . 240 LEU CG . 25788 1 363 . 2 1 23 23 LEU CD1 C 13 26.207 . . . . . . . 240 LEU CD1 . 25788 1 364 . 2 1 23 23 LEU CD2 C 13 23.212 . . . . . . . 240 LEU CD2 . 25788 1 365 . 2 1 23 23 LEU N N 15 118.843 . . . . . . . 240 LEU N . 25788 1 366 . 2 1 24 24 TRP H H 1 8.402 . . . . . . . 241 TRP H . 25788 1 367 . 2 1 24 24 TRP HE1 H 1 11.128 . . . . . . . 241 TRP HE1 . 25788 1 368 . 2 1 24 24 TRP C C 13 177.814 . . . . . . . 241 TRP C . 25788 1 369 . 2 1 24 24 TRP CA C 13 62.610 . . . . . . . 241 TRP CA . 25788 1 370 . 2 1 24 24 TRP CB C 13 27.421 . . . . . . . 241 TRP CB . 25788 1 371 . 2 1 24 24 TRP CG C 13 111.077 . . . . . . . 241 TRP CG . 25788 1 372 . 2 1 24 24 TRP CD1 C 13 127.471 . . . . . . . 241 TRP CD1 . 25788 1 373 . 2 1 24 24 TRP CD2 C 13 130.876 . . . . . . . 241 TRP CD2 . 25788 1 374 . 2 1 24 24 TRP CE2 C 13 138.835 . . . . . . . 241 TRP CE2 . 25788 1 375 . 2 1 24 24 TRP CE3 C 13 120.962 . . . . . . . 241 TRP CE3 . 25788 1 376 . 2 1 24 24 TRP CZ2 C 13 114.895 . . . . . . . 241 TRP CZ2 . 25788 1 377 . 2 1 24 24 TRP CZ3 C 13 120.905 . . . . . . . 241 TRP CZ3 . 25788 1 378 . 2 1 24 24 TRP CH2 C 13 123.768 . . . . . . . 241 TRP CH2 . 25788 1 379 . 2 1 24 24 TRP N N 15 122.683 . . . . . . . 241 TRP N . 25788 1 380 . 2 1 24 24 TRP NE1 N 15 130.688 . . . . . . . 241 TRP NE1 . 25788 1 381 . 2 1 25 25 ILE H H 1 9.044 . . . . . . . 242 ILE H . 25788 1 382 . 2 1 25 25 ILE HG12 H 1 1.000 . . . . . . . 242 ILE HG1 . 25788 1 383 . 2 1 25 25 ILE HG13 H 1 1.000 . . . . . . . 242 ILE HG1 . 25788 1 384 . 2 1 25 25 ILE HG21 H 1 0.941 . . . . . . . 242 ILE HG2 . 25788 1 385 . 2 1 25 25 ILE HG22 H 1 0.941 . . . . . . . 242 ILE HG2 . 25788 1 386 . 2 1 25 25 ILE HG23 H 1 0.941 . . . . . . . 242 ILE HG2 . 25788 1 387 . 2 1 25 25 ILE C C 13 178.059 . . . . . . . 242 ILE C . 25788 1 388 . 2 1 25 25 ILE CA C 13 65.807 . . . . . . . 242 ILE CA . 25788 1 389 . 2 1 25 25 ILE CB C 13 37.802 . . . . . . . 242 ILE CB . 25788 1 390 . 2 1 25 25 ILE CG1 C 13 29.431 . . . . . . . 242 ILE CG1 . 25788 1 391 . 2 1 25 25 ILE CG2 C 13 17.115 . . . . . . . 242 ILE CG2 . 25788 1 392 . 2 1 25 25 ILE CD1 C 13 14.391 . . . . . . . 242 ILE CD1 . 25788 1 393 . 2 1 25 25 ILE N N 15 119.630 . . . . . . . 242 ILE N . 25788 1 394 . 2 1 26 26 LEU H H 1 8.912 . . . . . . . 243 LEU H . 25788 1 395 . 2 1 26 26 LEU C C 13 177.586 . . . . . . . 243 LEU C . 25788 1 396 . 2 1 26 26 LEU CA C 13 58.062 . . . . . . . 243 LEU CA . 25788 1 397 . 2 1 26 26 LEU CB C 13 41.336 . . . . . . . 243 LEU CB . 25788 1 398 . 2 1 26 26 LEU N N 15 117.887 . . . . . . . 243 LEU N . 25788 1 399 . 2 1 27 27 ASP N N 15 117.765 . . . . . . . 244 ASP N . 25788 1 stop_ save_