data_18217 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18217 _Entry.Title ; Backbone structure of human membrane protein HIGD1A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-26 _Entry.Accession_date 2012-01-26 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Katherine Blain . . . 18217 2 Christian Klammt . . . 18217 3 Innokentiy Maslennikov . . . 18217 4 Witek Kwiatkowski . . . 18217 5 Senyon Choe . . . 18217 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' . 18217 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Backbone . 18217 'Helical bundle' . 18217 'Homo sapiens' . 18217 'Membrane protein' . 18217 'Paramagnetic relaxation enhancement' . 18217 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18217 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 204 18217 '15N chemical shifts' 71 18217 '1H chemical shifts' 237 18217 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2013-07-15 2012-01-26 update BMRB 'update entry citation' 18217 1 . . 2012-05-22 2012-01-26 original author 'original release' 18217 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18218 HIGD1B 18217 BMRB 18219 TMEM14A(NOE) 18217 BMRB 18220 TMEM14A(PRE) 18217 BMRB 18221 FAM14B 18217 BMRB 18222 TMEM141 18217 BMRB 18223 TMEM14C 18217 PDB 2LOM 'BMRB Entry Tracking System' 18217 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18217 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22609626 _Citation.Full_citation . _Citation.Title 'Facile backbone structure determination of human membrane proteins by NMR spectroscopy.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Methods' _Citation.Journal_name_full 'Nature methods' _Citation.Journal_volume 9 _Citation.Journal_issue 8 _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 834 _Citation.Page_last 839 _Citation.Year 2012 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christian Klammt . . . 18217 1 2 Innokentiy Maslennikov . . . 18217 1 3 Monika Bayrhuber . . . 18217 1 4 Cedric Eichmann . . . 18217 1 5 Navratna Vajpai . . . 18217 1 6 'Ellis Jeremy Chua' Chiu . . . 18217 1 7 Katherine Blain . Y. . 18217 1 8 Luis Esquivies . . . 18217 1 9 'June Hyun Jung' Kwon . . . 18217 1 10 Bartosz Balana . . . 18217 1 11 Ursula Pieper . . . 18217 1 12 Andrej Sali . . . 18217 1 13 Paul Slesinger . A. . 18217 1 14 Witek Kwiatkowski . . . 18217 1 15 Roland Riek . . . 18217 1 16 Senyon Choe . . . 18217 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18217 _Assembly.ID 1 _Assembly.Name HIGD1A _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 HIGD1A 1 $HIGD1A A . yes native no no . . . 18217 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIGD1A _Entity.Sf_category entity _Entity.Sf_framecode HIGD1A _Entity.Entry_ID 18217 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MSTDTGVSLPSYEEDQGSKL IRKAKEAPFVPVGIAGFAAI VAYGLYKLKSRGNTKMSIHL IHMRVAAQGFVVGAMTVGMG YSMYREFWAKPKP ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation 'Single-cystein mutants were made for spin-labeling: A24C, A38C, S50C, S57C, V71C, S82C' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10156.994 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LOM . "Backbone Structure Of Human Membrane Protein Higd1a" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 2 no DBJ BAG34758 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 93 98.92 100.00 9.28e-60 . . . . 18217 1 3 no DBJ BAI46453 . "HIG1 hypoxia inducible domain family, member 1A [synthetic construct]" . . . . . 100.00 93 98.92 100.00 9.28e-60 . . . . 18217 1 4 no EMBL CAB53686 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 93 98.92 100.00 9.28e-60 . . . . 18217 1 5 no EMBL CAG33666 . "HIG1 [Homo sapiens]" . . . . . 100.00 93 98.92 100.00 9.28e-60 . . . . 18217 1 6 no EMBL CAI29612 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 7 no EMBL CAL38705 . "hypothetical protein [synthetic construct]" . . . . . 100.00 93 98.92 100.00 9.28e-60 . . . . 18217 1 8 no GB AAD27767 . "HSPC010 [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 9 no GB AAD33954 . "hypoxia-inducbile gene 1 [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 10 no GB AAH00601 . "HIG1 domain family, member 1A [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 11 no GB AAH09583 . "HIG1 domain family, member 1A [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 12 no GB AAH09594 . "HIG1 domain family, member 1A [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 13 no REF NP_001093138 . "HIG1 domain family member 1A, mitochondrial isoform a [Homo sapiens]" . . . . . 100.00 107 100.00 100.00 1.01e-60 . . . . 18217 1 14 no REF NP_001093139 . "HIG1 domain family member 1A, mitochondrial isoform b [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 15 no REF NP_001127074 . "HIG1 domain family member 1A, mitochondrial [Pongo abelii]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 16 no REF NP_054775 . "HIG1 domain family member 1A, mitochondrial isoform b [Homo sapiens]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 17 no REF XP_003256965 . "PREDICTED: HIG1 domain family member 1A, mitochondrial [Nomascus leucogenys]" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 18 no SP Q5NVQ1 . "RecName: Full=HIG1 domain family member 1A, mitochondrial" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 1 19 no SP Q9Y241 . "RecName: Full=HIG1 domain family member 1A, mitochondrial; AltName: Full=Hypoxia-inducible gene 1 protein; AltName: Full=RCF1 h" . . . . . 100.00 93 100.00 100.00 2.30e-60 . . . . 18217 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 . MET . 18217 1 2 . SER . 18217 1 3 . THR . 18217 1 4 . ASP . 18217 1 5 . THR . 18217 1 6 . GLY . 18217 1 7 . VAL . 18217 1 8 . SER . 18217 1 9 . LEU . 18217 1 10 . PRO . 18217 1 11 . SER . 18217 1 12 . TYR . 18217 1 13 . GLU . 18217 1 14 . GLU . 18217 1 15 . ASP . 18217 1 16 . GLN . 18217 1 17 . GLY . 18217 1 18 . SER . 18217 1 19 . LYS . 18217 1 20 . LEU . 18217 1 21 . ILE . 18217 1 22 . ARG . 18217 1 23 . LYS . 18217 1 24 . ALA . 18217 1 25 . LYS . 18217 1 26 . GLU . 18217 1 27 . ALA . 18217 1 28 . PRO . 18217 1 29 . PHE . 18217 1 30 . VAL . 18217 1 31 . PRO . 18217 1 32 . VAL . 18217 1 33 . GLY . 18217 1 34 . ILE . 18217 1 35 . ALA . 18217 1 36 . GLY . 18217 1 37 . PHE . 18217 1 38 . ALA . 18217 1 39 . ALA . 18217 1 40 . ILE . 18217 1 41 . VAL . 18217 1 42 . ALA . 18217 1 43 . TYR . 18217 1 44 . GLY . 18217 1 45 . LEU . 18217 1 46 . TYR . 18217 1 47 . LYS . 18217 1 48 . LEU . 18217 1 49 . LYS . 18217 1 50 . SER . 18217 1 51 . ARG . 18217 1 52 . GLY . 18217 1 53 . ASN . 18217 1 54 . THR . 18217 1 55 . LYS . 18217 1 56 . MET . 18217 1 57 . SER . 18217 1 58 . ILE . 18217 1 59 . HIS . 18217 1 60 . LEU . 18217 1 61 . ILE . 18217 1 62 . HIS . 18217 1 63 . MET . 18217 1 64 . ARG . 18217 1 65 . VAL . 18217 1 66 . ALA . 18217 1 67 . ALA . 18217 1 68 . GLN . 18217 1 69 . GLY . 18217 1 70 . PHE . 18217 1 71 . VAL . 18217 1 72 . VAL . 18217 1 73 . GLY . 18217 1 74 . ALA . 18217 1 75 . MET . 18217 1 76 . THR . 18217 1 77 . VAL . 18217 1 78 . GLY . 18217 1 79 . MET . 18217 1 80 . GLY . 18217 1 81 . TYR . 18217 1 82 . SER . 18217 1 83 . MET . 18217 1 84 . TYR . 18217 1 85 . ARG . 18217 1 86 . GLU . 18217 1 87 . PHE . 18217 1 88 . TRP . 18217 1 89 . ALA . 18217 1 90 . LYS . 18217 1 91 . PRO . 18217 1 92 . LYS . 18217 1 93 . PRO . 18217 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 . MET 1 1 18217 1 . SER 2 2 18217 1 . THR 3 3 18217 1 . ASP 4 4 18217 1 . THR 5 5 18217 1 . GLY 6 6 18217 1 . VAL 7 7 18217 1 . SER 8 8 18217 1 . LEU 9 9 18217 1 . PRO 10 10 18217 1 . SER 11 11 18217 1 . TYR 12 12 18217 1 . GLU 13 13 18217 1 . GLU 14 14 18217 1 . ASP 15 15 18217 1 . GLN 16 16 18217 1 . GLY 17 17 18217 1 . SER 18 18 18217 1 . LYS 19 19 18217 1 . LEU 20 20 18217 1 . ILE 21 21 18217 1 . ARG 22 22 18217 1 . LYS 23 23 18217 1 . ALA 24 24 18217 1 . LYS 25 25 18217 1 . GLU 26 26 18217 1 . ALA 27 27 18217 1 . PRO 28 28 18217 1 . PHE 29 29 18217 1 . VAL 30 30 18217 1 . PRO 31 31 18217 1 . VAL 32 32 18217 1 . GLY 33 33 18217 1 . ILE 34 34 18217 1 . ALA 35 35 18217 1 . GLY 36 36 18217 1 . PHE 37 37 18217 1 . ALA 38 38 18217 1 . ALA 39 39 18217 1 . ILE 40 40 18217 1 . VAL 41 41 18217 1 . ALA 42 42 18217 1 . TYR 43 43 18217 1 . GLY 44 44 18217 1 . LEU 45 45 18217 1 . TYR 46 46 18217 1 . LYS 47 47 18217 1 . LEU 48 48 18217 1 . LYS 49 49 18217 1 . SER 50 50 18217 1 . ARG 51 51 18217 1 . GLY 52 52 18217 1 . ASN 53 53 18217 1 . THR 54 54 18217 1 . LYS 55 55 18217 1 . MET 56 56 18217 1 . SER 57 57 18217 1 . ILE 58 58 18217 1 . HIS 59 59 18217 1 . LEU 60 60 18217 1 . ILE 61 61 18217 1 . HIS 62 62 18217 1 . MET 63 63 18217 1 . ARG 64 64 18217 1 . VAL 65 65 18217 1 . ALA 66 66 18217 1 . ALA 67 67 18217 1 . GLN 68 68 18217 1 . GLY 69 69 18217 1 . PHE 70 70 18217 1 . VAL 71 71 18217 1 . VAL 72 72 18217 1 . GLY 73 73 18217 1 . ALA 74 74 18217 1 . MET 75 75 18217 1 . THR 76 76 18217 1 . VAL 77 77 18217 1 . GLY 78 78 18217 1 . MET 79 79 18217 1 . GLY 80 80 18217 1 . TYR 81 81 18217 1 . SER 82 82 18217 1 . MET 83 83 18217 1 . TYR 84 84 18217 1 . ARG 85 85 18217 1 . GLU 86 86 18217 1 . PHE 87 87 18217 1 . TRP 88 88 18217 1 . ALA 89 89 18217 1 . LYS 90 90 18217 1 . PRO 91 91 18217 1 . LYS 92 92 18217 1 . PRO 93 93 18217 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 18217 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $HIGD1A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18217 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 18217 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $HIGD1A . 'cell free synthesis' 'E. coli - cell free' . . . . . . . . . . . . . . . . . . . . . p23-GWN . . . 'p23-GWN was made from pIVEX2.3d (Roche Applied Science).' . . 18217 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18217 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details U-15N-labeled _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIGD1A [U-15N] . . 1 $HIGD1A . . 0.2 . . mM . . . . 18217 1 2 MES-Bis-TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18217 1 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18217 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18217 1 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18217 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 18217 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details U-15N,13C-labeled _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIGD1A '[U-15N; U-13C]' . . 1 $HIGD1A . . 0.2 . . mM . . . . 18217 2 2 MES-Bis-TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18217 2 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18217 2 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18217 2 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18217 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 18217 _Sample.ID 3 _Sample.Type micelle _Sample.Sub_type . _Sample.Details U-15N,13C,2H-labeled _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIGD1A '[U-15N; U-13C; U-2H]' . . 1 $HIGD1A . . 0.2 . . mM . . . . 18217 3 2 MES-Bis-TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18217 3 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18217 3 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18217 3 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18217 3 stop_ save_ save_samples_CDL _Sample.Sf_category sample _Sample.Sf_framecode samples_CDL _Sample.Entry_ID 18217 _Sample.ID 4 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Combinatorial residue-selective 15N,13C1-labeled' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIGD1A '[U-15N; U-13C1]' . . 1 $HIGD1A . . 0.2 . . mM . . . . 18217 4 2 MES-Bis-TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18217 4 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18217 4 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18217 4 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18217 4 stop_ save_ save_samples_SL _Sample.Sf_category sample _Sample.Sf_framecode samples_SL _Sample.Entry_ID 18217 _Sample.ID 5 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-labeled single-cysteine mutants with paramagnetic MTSL label' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIGD1A [U-15N] . . 1 $HIGD1A . . 0.2 . . mM . . . . 18217 5 2 MES-Bis-TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18217 5 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18217 5 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18217 5 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18217 5 stop_ save_ save_samples_DL _Sample.Sf_category sample _Sample.Sf_framecode samples_DL _Sample.Entry_ID 18217 _Sample.ID 6 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'U-15N-labeled single-cysteine mutants with diamagnetic label (MTSL analog)' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 HIGD1A [U-15N] . . 1 $HIGD1A . . 0.2 . . mM . . . . 18217 6 2 MES-Bis-TRIS 'natural abundance' . . . . . . 20 . . mM . . . . 18217 6 3 LMPG 'natural abundance' . . . . . . 2 . . % . . . . 18217 6 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18217 6 5 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18217 6 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 18217 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 40 20 mM 18217 1 pH 6.0 . pH 18217 1 pressure 1 . atm 18217 1 temperature 310 . K 18217 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18217 _Software.ID 1 _Software.Name CYANA _Software.Version 1.04 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18217 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18217 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18217 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18217 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18217 2 stop_ save_ save_MCCL _Software.Sf_category software _Software.Sf_framecode MCCL _Software.Entry_ID 18217 _Software.ID 3 _Software.Name MCCL _Software.Version 1.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(MCCL) Kwiatkowski, Maslennikov' . . 18217 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'combinatorial chemical shift assignment' 18217 3 'data analysis' 18217 3 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 18217 _Software.ID 4 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 18217 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18217 4 'data analysis' 18217 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18217 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 18217 _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 DRX . 700 . . . 18217 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 18217 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $samples_CDL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 2 '2D HNCO' no . . . . . . . . . . 4 $samples_CDL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 3 '3D HNCO' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 4 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 5 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 7 '3D 13C-15N HSQC-NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 5 $samples_SL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 6 $samples_DL isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18217 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 18217 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details '13C chemical shifts should be adjusted by adding 2.8ppm.' 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 water protons . . . . ppm 4.703 internal indirect 0.25144953 . . . . . . . . . 18217 1 H 1 water protons . . . . ppm 4.703 internal direct 1.0 . . . . . . . . . 18217 1 N 15 water protons . . . . ppm 4.703 internal indirect 0.101329118 . . . . . . . . . 18217 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 18217 _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 '13C chemical shifts should be adjusted by adding 2.8ppm.' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18217 1 2 '2D HNCO' . . . 18217 1 3 '3D HNCO' . . . 18217 1 4 '3D HNCA' . . . 18217 1 5 '3D HNCACB' . . . 18217 1 6 '3D 1H-15N NOESY' . . . 18217 1 7 '3D 13C-15N HSQC-NOESY-HSQC' . . . 18217 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 THR H H 1 7.939 0.01 . 1 . . . A 3 THR H . 18217 1 2 . 1 1 3 3 THR C C 13 171.57 0.1 . 1 . . . A 3 THR C . 18217 1 3 . 1 1 3 3 THR CA C 13 59.163 0.1 . 1 . . . A 3 THR CA . 18217 1 4 . 1 1 3 3 THR CB C 13 66.955 0.1 . 1 . . . A 3 THR CB . 18217 1 5 . 1 1 3 3 THR N N 15 113.537 0.1 . 1 . . . A 3 THR N . 18217 1 6 . 1 1 4 4 ASP H H 1 8.398 0.01 . 1 . . . A 4 ASP H . 18217 1 7 . 1 1 4 4 ASP HA H 1 4.638 0.01 . 1 . . . A 4 ASP HA . 18217 1 8 . 1 1 4 4 ASP C C 13 173.571 0.1 . 1 . . . A 4 ASP C . 18217 1 9 . 1 1 4 4 ASP CA C 13 51.553 0.1 . 1 . . . A 4 ASP CA . 18217 1 10 . 1 1 4 4 ASP CB C 13 38.343 0.1 . 1 . . . A 4 ASP CB . 18217 1 11 . 1 1 4 4 ASP N N 15 123.654 0.1 . 1 . . . A 4 ASP N . 18217 1 12 . 1 1 5 5 THR H H 1 7.989 0.01 . 1 . . . A 5 THR H . 18217 1 13 . 1 1 5 5 THR HA H 1 4.287 0.01 . 1 . . . A 5 THR HA . 18217 1 14 . 1 1 5 5 THR C C 13 172.51 0.1 . 1 . . . A 5 THR C . 18217 1 15 . 1 1 5 5 THR CA C 13 58.981 0.1 . 1 . . . A 5 THR CA . 18217 1 16 . 1 1 5 5 THR CB C 13 66.609 0.1 . 1 . . . A 5 THR CB . 18217 1 17 . 1 1 5 5 THR CG2 C 13 18.905 0.1 . 1 . . . A 5 THR CG2 . 18217 1 18 . 1 1 5 5 THR N N 15 113.744 0.1 . 1 . . . A 5 THR N . 18217 1 19 . 1 1 6 6 GLY H H 1 8.257 0.01 . 1 . . . A 6 GLY H . 18217 1 20 . 1 1 6 6 GLY HA2 H 1 3.93 0.01 . 2 . . . A 6 GLY HA2 . 18217 1 21 . 1 1 6 6 GLY HA3 H 1 3.93 0.01 . 2 . . . A 6 GLY HA3 . 18217 1 22 . 1 1 6 6 GLY C C 13 171.199 0.1 . 1 . . . A 6 GLY C . 18217 1 23 . 1 1 6 6 GLY CA C 13 42.276 0.1 . 1 . . . A 6 GLY CA . 18217 1 24 . 1 1 6 6 GLY N N 15 111.57 0.1 . 1 . . . A 6 GLY N . 18217 1 25 . 1 1 7 7 VAL H H 1 7.812 0.01 . 1 . . . A 7 VAL H . 18217 1 26 . 1 1 7 7 VAL HA H 1 3.95 0.01 . 1 . . . A 7 VAL HA . 18217 1 27 . 1 1 7 7 VAL HB H 1 2.008 0.01 . 1 . . . A 7 VAL HB . 18217 1 28 . 1 1 7 7 VAL HG11 H 1 0.868 0.01 . 2 . . . A 7 VAL HG11 . 18217 1 29 . 1 1 7 7 VAL HG12 H 1 0.868 0.01 . 2 . . . A 7 VAL HG12 . 18217 1 30 . 1 1 7 7 VAL HG13 H 1 0.868 0.01 . 2 . . . A 7 VAL HG13 . 18217 1 31 . 1 1 7 7 VAL HG21 H 1 0.868 0.01 . 2 . . . A 7 VAL HG21 . 18217 1 32 . 1 1 7 7 VAL HG22 H 1 0.868 0.01 . 2 . . . A 7 VAL HG22 . 18217 1 33 . 1 1 7 7 VAL HG23 H 1 0.868 0.01 . 2 . . . A 7 VAL HG23 . 18217 1 34 . 1 1 7 7 VAL C C 13 172.797 0.1 . 1 . . . A 7 VAL C . 18217 1 35 . 1 1 7 7 VAL CA C 13 59.257 0.1 . 1 . . . A 7 VAL CA . 18217 1 36 . 1 1 7 7 VAL CB C 13 30.196 0.1 . 1 . . . A 7 VAL CB . 18217 1 37 . 1 1 7 7 VAL CG1 C 13 17.558 0.1 . 2 . . . A 7 VAL CG1 . 18217 1 38 . 1 1 7 7 VAL CG2 C 13 15.634 0.1 . 2 . . . A 7 VAL CG2 . 18217 1 39 . 1 1 7 7 VAL N N 15 119.651 0.1 . 1 . . . A 7 VAL N . 18217 1 40 . 1 1 8 8 SER H H 1 8.267 0.01 . 1 . . . A 8 SER H . 18217 1 41 . 1 1 8 8 SER HA H 1 4.151 0.01 . 1 . . . A 8 SER HA . 18217 1 42 . 1 1 8 8 SER C C 13 171.074 0.1 . 1 . . . A 8 SER C . 18217 1 43 . 1 1 8 8 SER CA C 13 55.087 0.1 . 1 . . . A 8 SER CA . 18217 1 44 . 1 1 8 8 SER CB C 13 60.773 0.1 . 1 . . . A 8 SER CB . 18217 1 45 . 1 1 8 8 SER N N 15 120.56 0.1 . 1 . . . A 8 SER N . 18217 1 46 . 1 1 9 9 LEU H H 1 8.369 0.01 . 1 . . . A 9 LEU H . 18217 1 47 . 1 1 9 9 LEU HA H 1 4.497 0.01 . 1 . . . A 9 LEU HA . 18217 1 48 . 1 1 9 9 LEU HB2 H 1 1.571 0.01 . 2 . . . A 9 LEU HB2 . 18217 1 49 . 1 1 9 9 LEU HB3 H 1 1.571 0.01 . 2 . . . A 9 LEU HB3 . 18217 1 50 . 1 1 9 9 LEU C C 13 178.103 0.1 . 1 . . . A 9 LEU C . 18217 1 51 . 1 1 9 9 LEU CA C 13 51.037 0.1 . 1 . . . A 9 LEU CA . 18217 1 52 . 1 1 9 9 LEU N N 15 125.203 0.1 . 1 . . . A 9 LEU N . 18217 1 53 . 1 1 11 11 SER H H 1 8.137 0.01 . 1 . . . A 11 SER H . 18217 1 54 . 1 1 11 11 SER HA H 1 4.368 0.01 . 1 . . . A 11 SER HA . 18217 1 55 . 1 1 11 11 SER C C 13 171.547 0.1 . 1 . . . A 11 SER C . 18217 1 56 . 1 1 11 11 SER CA C 13 56.798 0.1 . 1 . . . A 11 SER CA . 18217 1 57 . 1 1 11 11 SER CB C 13 61.173 0.1 . 1 . . . A 11 SER CB . 18217 1 58 . 1 1 11 11 SER N N 15 116.191 0.1 . 1 . . . A 11 SER N . 18217 1 59 . 1 1 13 13 GLU H H 1 8.175 0.01 . 1 . . . A 13 GLU H . 18217 1 60 . 1 1 13 13 GLU C C 13 175.685 0.1 . 1 . . . A 13 GLU C . 18217 1 61 . 1 1 13 13 GLU CA C 13 54.767 0.1 . 1 . . . A 13 GLU CA . 18217 1 62 . 1 1 13 13 GLU CB C 13 24.848 0.1 . 1 . . . A 13 GLU CB . 18217 1 63 . 1 1 13 13 GLU N N 15 119.076 0.1 . 1 . . . A 13 GLU N . 18217 1 64 . 1 1 17 17 GLY H H 1 8.465 0.01 . 1 . . . A 17 GLY H . 18217 1 65 . 1 1 17 17 GLY HA2 H 1 3.875 0.01 . 2 . . . A 17 GLY HA2 . 18217 1 66 . 1 1 17 17 GLY HA3 H 1 3.875 0.01 . 2 . . . A 17 GLY HA3 . 18217 1 67 . 1 1 17 17 GLY C C 13 172.237 0.1 . 1 . . . A 17 GLY C . 18217 1 68 . 1 1 17 17 GLY CA C 13 44.087 0.1 . 1 . . . A 17 GLY CA . 18217 1 69 . 1 1 17 17 GLY N N 15 107.976 0.1 . 1 . . . A 17 GLY N . 18217 1 70 . 1 1 18 18 SER H H 1 8.171 0.01 . 1 . . . A 18 SER H . 18217 1 71 . 1 1 18 18 SER HA H 1 4.196 0.01 . 1 . . . A 18 SER HA . 18217 1 72 . 1 1 18 18 SER C C 13 170.614 0.1 . 1 . . . A 18 SER C . 18217 1 73 . 1 1 18 18 SER CA C 13 58.101 0.1 . 1 . . . A 18 SER CA . 18217 1 74 . 1 1 18 18 SER CB C 13 60.283 0.1 . 1 . . . A 18 SER CB . 18217 1 75 . 1 1 18 18 SER N N 15 116.743 0.1 . 1 . . . A 18 SER N . 18217 1 76 . 1 1 20 20 LEU H H 1 7.875 0.01 . 1 . . . A 20 LEU H . 18217 1 77 . 1 1 20 20 LEU C C 13 175.66 0.1 . 1 . . . A 20 LEU C . 18217 1 78 . 1 1 20 20 LEU CA C 13 54.767 0.1 . 1 . . . A 20 LEU CA . 18217 1 79 . 1 1 20 20 LEU CB C 13 39.241 0.1 . 1 . . . A 20 LEU CB . 18217 1 80 . 1 1 20 20 LEU N N 15 120.65 0.1 . 1 . . . A 20 LEU N . 18217 1 81 . 1 1 21 21 ILE H H 1 7.918 0.01 . 1 . . . A 21 ILE H . 18217 1 82 . 1 1 21 21 ILE C C 13 174.739 0.1 . 1 . . . A 21 ILE C . 18217 1 83 . 1 1 21 21 ILE CA C 13 61.345 0.1 . 1 . . . A 21 ILE CA . 18217 1 84 . 1 1 21 21 ILE CB C 13 34.751 0.1 . 1 . . . A 21 ILE CB . 18217 1 85 . 1 1 21 21 ILE N N 15 118.719 0.1 . 1 . . . A 21 ILE N . 18217 1 86 . 1 1 22 22 ARG H H 1 7.718 0.01 . 1 . . . A 22 ARG H . 18217 1 87 . 1 1 22 22 ARG HA H 1 3.952 0.01 . 1 . . . A 22 ARG HA . 18217 1 88 . 1 1 22 22 ARG HB2 H 1 1.872 0.01 . 2 . . . A 22 ARG HB2 . 18217 1 89 . 1 1 22 22 ARG HB3 H 1 1.872 0.01 . 2 . . . A 22 ARG HB3 . 18217 1 90 . 1 1 22 22 ARG C C 13 176.041 0.1 . 1 . . . A 22 ARG C . 18217 1 91 . 1 1 22 22 ARG CA C 13 56.525 0.1 . 1 . . . A 22 ARG CA . 18217 1 92 . 1 1 22 22 ARG CB C 13 26.136 0.1 . 1 . . . A 22 ARG CB . 18217 1 93 . 1 1 22 22 ARG N N 15 119.064 0.1 . 1 . . . A 22 ARG N . 18217 1 94 . 1 1 24 24 ALA H H 1 7.485 0.01 . 1 . . . A 24 ALA H . 18217 1 95 . 1 1 24 24 ALA HB1 H 1 1.228 0.01 . 1 . . . A 24 ALA HB1 . 18217 1 96 . 1 1 24 24 ALA HB2 H 1 1.228 0.01 . 1 . . . A 24 ALA HB2 . 18217 1 97 . 1 1 24 24 ALA HB3 H 1 1.228 0.01 . 1 . . . A 24 ALA HB3 . 18217 1 98 . 1 1 24 24 ALA C C 13 173.303 0.1 . 1 . . . A 24 ALA C . 18217 1 99 . 1 1 24 24 ALA CA C 13 47.884 0.1 . 1 . . . A 24 ALA CA . 18217 1 100 . 1 1 24 24 ALA CB C 13 15.313 0.1 . 1 . . . A 24 ALA CB . 18217 1 101 . 1 1 24 24 ALA N N 15 124.725 0.1 . 1 . . . A 24 ALA N . 18217 1 102 . 1 1 29 29 PHE H H 1 8.155 0.01 . 1 . . . A 29 PHE H . 18217 1 103 . 1 1 29 29 PHE HA H 1 4.316 0.01 . 1 . . . A 29 PHE HA . 18217 1 104 . 1 1 29 29 PHE HB2 H 1 2.987 0.01 . 2 . . . A 29 PHE HB2 . 18217 1 105 . 1 1 29 29 PHE HB3 H 1 2.987 0.01 . 2 . . . A 29 PHE HB3 . 18217 1 106 . 1 1 29 29 PHE C C 13 173.309 0.1 . 1 . . . A 29 PHE C . 18217 1 107 . 1 1 29 29 PHE CA C 13 56.646 0.1 . 1 . . . A 29 PHE CA . 18217 1 108 . 1 1 29 29 PHE CB C 13 35.97 0.1 . 1 . . . A 29 PHE CB . 18217 1 109 . 1 1 29 29 PHE N N 15 122.535 0.1 . 1 . . . A 29 PHE N . 18217 1 110 . 1 1 30 30 VAL H H 1 7.676 0.01 . 1 . . . A 30 VAL H . 18217 1 111 . 1 1 30 30 VAL C C 13 172.935 0.1 . 1 . . . A 30 VAL C . 18217 1 112 . 1 1 30 30 VAL CB C 13 26.97 0.1 . 1 . . . A 30 VAL CB . 18217 1 113 . 1 1 30 30 VAL N N 15 118.906 0.1 . 1 . . . A 30 VAL N . 18217 1 114 . 1 1 32 32 VAL H H 1 7.651 0.01 . 1 . . . A 32 VAL H . 18217 1 115 . 1 1 32 32 VAL C C 13 174.458 0.1 . 1 . . . A 32 VAL C . 18217 1 116 . 1 1 32 32 VAL CA C 13 60.527 0.1 . 1 . . . A 32 VAL CA . 18217 1 117 . 1 1 32 32 VAL CB C 13 29.298 0.1 . 1 . . . A 32 VAL CB . 18217 1 118 . 1 1 32 32 VAL CG1 C 13 18.713 0.1 . 2 . . . A 32 VAL CG1 . 18217 1 119 . 1 1 32 32 VAL CG2 C 13 17.943 0.1 . 2 . . . A 32 VAL CG2 . 18217 1 120 . 1 1 32 32 VAL N N 15 118.717 0.1 . 1 . . . A 32 VAL N . 18217 1 121 . 1 1 33 33 GLY H H 1 8.28 0.01 . 1 . . . A 33 GLY H . 18217 1 122 . 1 1 33 33 GLY C C 13 172.161 0.1 . 1 . . . A 33 GLY C . 18217 1 123 . 1 1 33 33 GLY CA C 13 42.882 0.1 . 1 . . . A 33 GLY CA . 18217 1 124 . 1 1 33 33 GLY N N 15 110.345 0.1 . 1 . . . A 33 GLY N . 18217 1 125 . 1 1 34 34 ILE H H 1 8.186 0.01 . 1 . . . A 34 ILE H . 18217 1 126 . 1 1 34 34 ILE C C 13 172.023 0.1 . 1 . . . A 34 ILE C . 18217 1 127 . 1 1 34 34 ILE CB C 13 35.007 0.1 . 1 . . . A 34 ILE CB . 18217 1 128 . 1 1 34 34 ILE N N 15 120.401 0.1 . 1 . . . A 34 ILE N . 18217 1 129 . 1 1 35 35 ALA H H 1 8.303 0.01 . 1 . . . A 35 ALA H . 18217 1 130 . 1 1 35 35 ALA HA H 1 3.791 0.01 . 1 . . . A 35 ALA HA . 18217 1 131 . 1 1 35 35 ALA HB1 H 1 1.346 0.01 . 1 . . . A 35 ALA HB1 . 18217 1 132 . 1 1 35 35 ALA HB2 H 1 1.346 0.01 . 1 . . . A 35 ALA HB2 . 18217 1 133 . 1 1 35 35 ALA HB3 H 1 1.346 0.01 . 1 . . . A 35 ALA HB3 . 18217 1 134 . 1 1 35 35 ALA C C 13 177.792 0.1 . 1 . . . A 35 ALA C . 18217 1 135 . 1 1 35 35 ALA CA C 13 51.553 0.1 . 1 . . . A 35 ALA CA . 18217 1 136 . 1 1 35 35 ALA CB C 13 15.441 0.1 . 1 . . . A 35 ALA CB . 18217 1 137 . 1 1 35 35 ALA N N 15 124.525 0.1 . 1 . . . A 35 ALA N . 18217 1 138 . 1 1 36 36 GLY H H 1 8.216 0.01 . 1 . . . A 36 GLY H . 18217 1 139 . 1 1 36 36 GLY C C 13 173.045 0.1 . 1 . . . A 36 GLY C . 18217 1 140 . 1 1 36 36 GLY CA C 13 43.657 0.1 . 1 . . . A 36 GLY CA . 18217 1 141 . 1 1 36 36 GLY N N 15 107.031 0.1 . 1 . . . A 36 GLY N . 18217 1 142 . 1 1 37 37 PHE H H 1 8.136 0.01 . 1 . . . A 37 PHE H . 18217 1 143 . 1 1 37 37 PHE HB2 H 1 3.169 0.01 . 2 . . . A 37 PHE HB2 . 18217 1 144 . 1 1 37 37 PHE HB3 H 1 3.169 0.01 . 2 . . . A 37 PHE HB3 . 18217 1 145 . 1 1 37 37 PHE C C 13 174.383 0.1 . 1 . . . A 37 PHE C . 18217 1 146 . 1 1 37 37 PHE CA C 13 58.192 0.1 . 1 . . . A 37 PHE CA . 18217 1 147 . 1 1 37 37 PHE CB C 13 36.162 0.1 . 1 . . . A 37 PHE CB . 18217 1 148 . 1 1 37 37 PHE N N 15 122.323 0.1 . 1 . . . A 37 PHE N . 18217 1 149 . 1 1 38 38 ALA H H 1 8.548 0.01 . 1 . . . A 38 ALA H . 18217 1 150 . 1 1 38 38 ALA HA H 1 3.855 0.01 . 1 . . . A 38 ALA HA . 18217 1 151 . 1 1 38 38 ALA HB1 H 1 1.507 0.01 . 1 . . . A 38 ALA HB1 . 18217 1 152 . 1 1 38 38 ALA HB2 H 1 1.507 0.01 . 1 . . . A 38 ALA HB2 . 18217 1 153 . 1 1 38 38 ALA HB3 H 1 1.507 0.01 . 1 . . . A 38 ALA HB3 . 18217 1 154 . 1 1 38 38 ALA C C 13 176.706 0.1 . 1 . . . A 38 ALA C . 18217 1 155 . 1 1 38 38 ALA CA C 13 52.614 0.1 . 1 . . . A 38 ALA CA . 18217 1 156 . 1 1 38 38 ALA CB C 13 15.249 0.1 . 1 . . . A 38 ALA CB . 18217 1 157 . 1 1 38 38 ALA N N 15 121.349 0.1 . 1 . . . A 38 ALA N . 18217 1 158 . 1 1 39 39 ALA H H 1 7.817 0.01 . 1 . . . A 39 ALA H . 18217 1 159 . 1 1 39 39 ALA HA H 1 4.123 0.01 . 1 . . . A 39 ALA HA . 18217 1 160 . 1 1 39 39 ALA HB1 H 1 1.507 0.01 . 1 . . . A 39 ALA HB1 . 18217 1 161 . 1 1 39 39 ALA HB2 H 1 1.507 0.01 . 1 . . . A 39 ALA HB2 . 18217 1 162 . 1 1 39 39 ALA HB3 H 1 1.507 0.01 . 1 . . . A 39 ALA HB3 . 18217 1 163 . 1 1 39 39 ALA CA C 13 51.826 0.1 . 1 . . . A 39 ALA CA . 18217 1 164 . 1 1 39 39 ALA CB C 13 14.864 0.1 . 1 . . . A 39 ALA CB . 18217 1 165 . 1 1 39 39 ALA N N 15 119.651 0.1 . 1 . . . A 39 ALA N . 18217 1 166 . 1 1 40 40 ILE H H 1 7.678 0.01 . 1 . . . A 40 ILE H . 18217 1 167 . 1 1 40 40 ILE C C 13 175.282 0.1 . 1 . . . A 40 ILE C . 18217 1 168 . 1 1 40 40 ILE CA C 13 61.558 0.1 . 1 . . . A 40 ILE CA . 18217 1 169 . 1 1 40 40 ILE CB C 13 35.264 0.1 . 1 . . . A 40 ILE CB . 18217 1 170 . 1 1 40 40 ILE CG2 C 13 15.056 0.1 . 1 . . . A 40 ILE CG2 . 18217 1 171 . 1 1 40 40 ILE CD1 C 13 10.566 0.1 . 1 . . . A 40 ILE CD1 . 18217 1 172 . 1 1 40 40 ILE N N 15 120.01 0.1 . 1 . . . A 40 ILE N . 18217 1 173 . 1 1 41 41 VAL H H 1 7.93 0.01 . 1 . . . A 41 VAL H . 18217 1 174 . 1 1 41 41 VAL HA H 1 3.469 0.01 . 1 . . . A 41 VAL HA . 18217 1 175 . 1 1 41 41 VAL HB H 1 2.022 0.01 . 1 . . . A 41 VAL HB . 18217 1 176 . 1 1 41 41 VAL HG11 H 1 0.703 0.01 . 2 . . . A 41 VAL HG11 . 18217 1 177 . 1 1 41 41 VAL HG12 H 1 0.703 0.01 . 2 . . . A 41 VAL HG12 . 18217 1 178 . 1 1 41 41 VAL HG13 H 1 0.703 0.01 . 2 . . . A 41 VAL HG13 . 18217 1 179 . 1 1 41 41 VAL HG21 H 1 0.81 0.01 . 2 . . . A 41 VAL HG21 . 18217 1 180 . 1 1 41 41 VAL HG22 H 1 0.81 0.01 . 2 . . . A 41 VAL HG22 . 18217 1 181 . 1 1 41 41 VAL HG23 H 1 0.81 0.01 . 2 . . . A 41 VAL HG23 . 18217 1 182 . 1 1 41 41 VAL C C 13 174.825 0.1 . 1 . . . A 41 VAL C . 18217 1 183 . 1 1 41 41 VAL CA C 13 63.741 0.1 . 1 . . . A 41 VAL CA . 18217 1 184 . 1 1 41 41 VAL CB C 13 29.49 0.1 . 1 . . . A 41 VAL CB . 18217 1 185 . 1 1 41 41 VAL CG2 C 13 19.226 0.1 . 2 . . . A 41 VAL CG2 . 18217 1 186 . 1 1 41 41 VAL N N 15 121.134 0.1 . 1 . . . A 41 VAL N . 18217 1 187 . 1 1 42 42 ALA H H 1 8.255 0.01 . 1 . . . A 42 ALA H . 18217 1 188 . 1 1 42 42 ALA HA H 1 3.949 0.01 . 1 . . . A 42 ALA HA . 18217 1 189 . 1 1 42 42 ALA HB1 H 1 1.493 0.01 . 1 . . . A 42 ALA HB1 . 18217 1 190 . 1 1 42 42 ALA HB2 H 1 1.493 0.01 . 1 . . . A 42 ALA HB2 . 18217 1 191 . 1 1 42 42 ALA HB3 H 1 1.493 0.01 . 1 . . . A 42 ALA HB3 . 18217 1 192 . 1 1 42 42 ALA C C 13 177.342 0.1 . 1 . . . A 42 ALA C . 18217 1 193 . 1 1 42 42 ALA CA C 13 52.371 0.1 . 1 . . . A 42 ALA CA . 18217 1 194 . 1 1 42 42 ALA CB C 13 15.185 0.1 . 1 . . . A 42 ALA CB . 18217 1 195 . 1 1 42 42 ALA N N 15 121.239 0.1 . 1 . . . A 42 ALA N . 18217 1 196 . 1 1 43 43 TYR H H 1 8.054 0.01 . 1 . . . A 43 TYR H . 18217 1 197 . 1 1 43 43 TYR HA H 1 4.303 0.01 . 1 . . . A 43 TYR HA . 18217 1 198 . 1 1 43 43 TYR HB2 H 1 3.177 0.01 . 2 . . . A 43 TYR HB2 . 18217 1 199 . 1 1 43 43 TYR HB3 H 1 3.177 0.01 . 2 . . . A 43 TYR HB3 . 18217 1 200 . 1 1 43 43 TYR CA C 13 58.253 0.1 . 1 . . . A 43 TYR CA . 18217 1 201 . 1 1 43 43 TYR N N 15 119.612 0.1 . 1 . . . A 43 TYR N . 18217 1 202 . 1 1 44 44 GLY H H 1 8.58 0.01 . 1 . . . A 44 GLY H . 18217 1 203 . 1 1 44 44 GLY HA2 H 1 3.604 0.01 . 2 . . . A 44 GLY HA2 . 18217 1 204 . 1 1 44 44 GLY HA3 H 1 3.604 0.01 . 2 . . . A 44 GLY HA3 . 18217 1 205 . 1 1 44 44 GLY C C 13 172.495 0.1 . 1 . . . A 44 GLY C . 18217 1 206 . 1 1 44 44 GLY CA C 13 44.669 0.1 . 1 . . . A 44 GLY CA . 18217 1 207 . 1 1 44 44 GLY N N 15 107.49 0.1 . 1 . . . A 44 GLY N . 18217 1 208 . 1 1 45 45 LEU H H 1 8.597 0.01 . 1 . . . A 45 LEU H . 18217 1 209 . 1 1 45 45 LEU HA H 1 3.995 0.01 . 1 . . . A 45 LEU HA . 18217 1 210 . 1 1 45 45 LEU HB2 H 1 1.818 0.01 . 2 . . . A 45 LEU HB2 . 18217 1 211 . 1 1 45 45 LEU HB3 H 1 1.818 0.01 . 2 . . . A 45 LEU HB3 . 18217 1 212 . 1 1 45 45 LEU HD11 H 1 0.842 0.01 . 2 . . . A 45 LEU HD11 . 18217 1 213 . 1 1 45 45 LEU HD12 H 1 0.842 0.01 . 2 . . . A 45 LEU HD12 . 18217 1 214 . 1 1 45 45 LEU HD13 H 1 0.842 0.01 . 2 . . . A 45 LEU HD13 . 18217 1 215 . 1 1 45 45 LEU HD21 H 1 0.842 0.01 . 2 . . . A 45 LEU HD21 . 18217 1 216 . 1 1 45 45 LEU HD22 H 1 0.842 0.01 . 2 . . . A 45 LEU HD22 . 18217 1 217 . 1 1 45 45 LEU HD23 H 1 0.842 0.01 . 2 . . . A 45 LEU HD23 . 18217 1 218 . 1 1 45 45 LEU C C 13 176.065 0.1 . 1 . . . A 45 LEU C . 18217 1 219 . 1 1 45 45 LEU CA C 13 54.948 0.1 . 1 . . . A 45 LEU CA . 18217 1 220 . 1 1 45 45 LEU CB C 13 39.306 0.1 . 1 . . . A 45 LEU CB . 18217 1 221 . 1 1 45 45 LEU N N 15 121.71 0.1 . 1 . . . A 45 LEU N . 18217 1 222 . 1 1 46 46 TYR H H 1 8.083 0.01 . 1 . . . A 46 TYR H . 18217 1 223 . 1 1 46 46 TYR HB2 H 1 3.158 0.01 . 2 . . . A 46 TYR HB2 . 18217 1 224 . 1 1 46 46 TYR HB3 H 1 3.158 0.01 . 2 . . . A 46 TYR HB3 . 18217 1 225 . 1 1 46 46 TYR CA C 13 57.91 0.1 . 1 . . . A 46 TYR CA . 18217 1 226 . 1 1 46 46 TYR CB C 13 35.136 0.1 . 1 . . . A 46 TYR CB . 18217 1 227 . 1 1 46 46 TYR N N 15 120.296 0.1 . 1 . . . A 46 TYR N . 18217 1 228 . 1 1 47 47 LYS H H 1 8.118 0.01 . 1 . . . A 47 LYS H . 18217 1 229 . 1 1 47 47 LYS C C 13 176.556 0.1 . 1 . . . A 47 LYS C . 18217 1 230 . 1 1 47 47 LYS CA C 13 54.554 0.1 . 1 . . . A 47 LYS CA . 18217 1 231 . 1 1 47 47 LYS CB C 13 29.362 0.1 . 1 . . . A 47 LYS CB . 18217 1 232 . 1 1 47 47 LYS N N 15 120.538 0.1 . 1 . . . A 47 LYS N . 18217 1 233 . 1 1 48 48 LEU H H 1 8.09 0.01 . 1 . . . A 48 LEU H . 18217 1 234 . 1 1 48 48 LEU C C 13 176.151 0.1 . 1 . . . A 48 LEU C . 18217 1 235 . 1 1 48 48 LEU CA C 13 55.279 0.1 . 1 . . . A 48 LEU CA . 18217 1 236 . 1 1 48 48 LEU CB C 13 39.241 0.1 . 1 . . . A 48 LEU CB . 18217 1 237 . 1 1 48 48 LEU N N 15 120.392 0.1 . 1 . . . A 48 LEU N . 18217 1 238 . 1 1 49 49 LYS H H 1 8.016 0.01 . 1 . . . A 49 LYS H . 18217 1 239 . 1 1 49 49 LYS HA H 1 3.995 0.01 . 1 . . . A 49 LYS HA . 18217 1 240 . 1 1 49 49 LYS HB2 H 1 1.829 0.01 . 2 . . . A 49 LYS HB2 . 18217 1 241 . 1 1 49 49 LYS HB3 H 1 1.829 0.01 . 2 . . . A 49 LYS HB3 . 18217 1 242 . 1 1 49 49 LYS C C 13 175.464 0.1 . 1 . . . A 49 LYS C . 18217 1 243 . 1 1 49 49 LYS CA C 13 55.434 0.1 . 1 . . . A 49 LYS CA . 18217 1 244 . 1 1 49 49 LYS CB C 13 29.49 0.1 . 1 . . . A 49 LYS CB . 18217 1 245 . 1 1 49 49 LYS N N 15 118.795 0.1 . 1 . . . A 49 LYS N . 18217 1 246 . 1 1 50 50 SER H H 1 7.709 0.01 . 1 . . . A 50 SER H . 18217 1 247 . 1 1 50 50 SER HA H 1 4.262 0.01 . 1 . . . A 50 SER HA . 18217 1 248 . 1 1 50 50 SER HB2 H 1 3.719 0.01 . 2 . . . A 50 SER HB2 . 18217 1 249 . 1 1 50 50 SER HB3 H 1 3.793 0.01 . 2 . . . A 50 SER HB3 . 18217 1 250 . 1 1 50 50 SER C C 13 172.273 0.1 . 1 . . . A 50 SER C . 18217 1 251 . 1 1 50 50 SER CA C 13 56.555 0.1 . 1 . . . A 50 SER CA . 18217 1 252 . 1 1 50 50 SER CB C 13 60.54 0.1 . 1 . . . A 50 SER CB . 18217 1 253 . 1 1 50 50 SER N N 15 114.169 0.1 . 1 . . . A 50 SER N . 18217 1 254 . 1 1 51 51 ARG H H 1 7.574 0.01 . 1 . . . A 51 ARG H . 18217 1 255 . 1 1 51 51 ARG HA H 1 4.27 0.01 . 1 . . . A 51 ARG HA . 18217 1 256 . 1 1 51 51 ARG C C 13 174.261 0.1 . 1 . . . A 51 ARG C . 18217 1 257 . 1 1 51 51 ARG CA C 13 53.493 0.1 . 1 . . . A 51 ARG CA . 18217 1 258 . 1 1 51 51 ARG CB C 13 27.566 0.1 . 1 . . . A 51 ARG CB . 18217 1 259 . 1 1 51 51 ARG N N 15 121.428 0.1 . 1 . . . A 51 ARG N . 18217 1 260 . 1 1 52 52 GLY H H 1 8.082 0.01 . 1 . . . A 52 GLY H . 18217 1 261 . 1 1 52 52 GLY HA2 H 1 3.916 0.01 . 2 . . . A 52 GLY HA2 . 18217 1 262 . 1 1 52 52 GLY HA3 H 1 3.916 0.01 . 2 . . . A 52 GLY HA3 . 18217 1 263 . 1 1 52 52 GLY C C 13 171.069 0.1 . 1 . . . A 52 GLY C . 18217 1 264 . 1 1 52 52 GLY CA C 13 42.594 0.1 . 1 . . . A 52 GLY CA . 18217 1 265 . 1 1 52 52 GLY N N 15 108.289 0.1 . 1 . . . A 52 GLY N . 18217 1 266 . 1 1 53 53 ASN H H 1 8.219 0.01 . 1 . . . A 53 ASN H . 18217 1 267 . 1 1 53 53 ASN HA H 1 4.738 0.01 . 1 . . . A 53 ASN HA . 18217 1 268 . 1 1 53 53 ASN HB2 H 1 2.791 0.01 . 2 . . . A 53 ASN HB2 . 18217 1 269 . 1 1 53 53 ASN HB3 H 1 2.791 0.01 . 2 . . . A 53 ASN HB3 . 18217 1 270 . 1 1 53 53 ASN C C 13 172.785 0.1 . 1 . . . A 53 ASN C . 18217 1 271 . 1 1 53 53 ASN CA C 13 50.401 0.1 . 1 . . . A 53 ASN CA . 18217 1 272 . 1 1 53 53 ASN CB C 13 36.162 0.1 . 1 . . . A 53 ASN CB . 18217 1 273 . 1 1 53 53 ASN N N 15 118.991 0.1 . 1 . . . A 53 ASN N . 18217 1 274 . 1 1 54 54 THR H H 1 8.059 0.01 . 1 . . . A 54 THR H . 18217 1 275 . 1 1 54 54 THR HA H 1 4.196 0.01 . 1 . . . A 54 THR HA . 18217 1 276 . 1 1 54 54 THR HG21 H 1 1.164 0.01 . 1 . . . A 54 THR HG21 . 18217 1 277 . 1 1 54 54 THR HG22 H 1 1.164 0.01 . 1 . . . A 54 THR HG22 . 18217 1 278 . 1 1 54 54 THR HG23 H 1 1.164 0.01 . 1 . . . A 54 THR HG23 . 18217 1 279 . 1 1 54 54 THR C C 13 171.744 0.1 . 1 . . . A 54 THR C . 18217 1 280 . 1 1 54 54 THR CA C 13 59.678 0.1 . 1 . . . A 54 THR CA . 18217 1 281 . 1 1 54 54 THR CB C 13 66.891 0.1 . 1 . . . A 54 THR CB . 18217 1 282 . 1 1 54 54 THR CG2 C 13 19.034 0.1 . 1 . . . A 54 THR CG2 . 18217 1 283 . 1 1 54 54 THR N N 15 115.734 0.1 . 1 . . . A 54 THR N . 18217 1 284 . 1 1 55 55 LYS H H 1 8.303 0.01 . 1 . . . A 55 LYS H . 18217 1 285 . 1 1 55 55 LYS HA H 1 4.22 0.01 . 1 . . . A 55 LYS HA . 18217 1 286 . 1 1 55 55 LYS HB2 H 1 1.786 0.01 . 2 . . . A 55 LYS HB2 . 18217 1 287 . 1 1 55 55 LYS HB3 H 1 1.786 0.01 . 2 . . . A 55 LYS HB3 . 18217 1 288 . 1 1 55 55 LYS C C 13 173.959 0.1 . 1 . . . A 55 LYS C . 18217 1 289 . 1 1 55 55 LYS CA C 13 54.253 0.1 . 1 . . . A 55 LYS CA . 18217 1 290 . 1 1 55 55 LYS CB C 13 29.875 0.1 . 1 . . . A 55 LYS CB . 18217 1 291 . 1 1 55 55 LYS N N 15 123.495 0.1 . 1 . . . A 55 LYS N . 18217 1 292 . 1 1 56 56 MET H H 1 8.209 0.01 . 1 . . . A 56 MET H . 18217 1 293 . 1 1 56 56 MET C C 13 173.045 0.1 . 1 . . . A 56 MET C . 18217 1 294 . 1 1 56 56 MET CA C 13 53.129 0.1 . 1 . . . A 56 MET CA . 18217 1 295 . 1 1 56 56 MET CB C 13 30.153 0.1 . 1 . . . A 56 MET CB . 18217 1 296 . 1 1 56 56 MET N N 15 121.473 0.1 . 1 . . . A 56 MET N . 18217 1 297 . 1 1 57 57 SER H H 1 7.974 0.01 . 1 . . . A 57 SER H . 18217 1 298 . 1 1 57 57 SER HA H 1 4.413 0.01 . 1 . . . A 57 SER HA . 18217 1 299 . 1 1 57 57 SER HB2 H 1 3.78 0.01 . 2 . . . A 57 SER HB2 . 18217 1 300 . 1 1 57 57 SER HB3 H 1 3.877 0.01 . 2 . . . A 57 SER HB3 . 18217 1 301 . 1 1 57 57 SER CA C 13 55.464 0.1 . 1 . . . A 57 SER CA . 18217 1 302 . 1 1 57 57 SER CB C 13 60.698 0.1 . 1 . . . A 57 SER CB . 18217 1 303 . 1 1 57 57 SER N N 15 116.897 0.1 . 1 . . . A 57 SER N . 18217 1 304 . 1 1 58 58 ILE H H 1 8.055 0.01 . 1 . . . A 58 ILE H . 18217 1 305 . 1 1 58 58 ILE C C 13 176.409 0.1 . 1 . . . A 58 ILE C . 18217 1 306 . 1 1 58 58 ILE CA C 13 61.181 0.1 . 1 . . . A 58 ILE CA . 18217 1 307 . 1 1 58 58 ILE CB C 13 35.97 0.1 . 1 . . . A 58 ILE CB . 18217 1 308 . 1 1 58 58 ILE N N 15 122.373 0.1 . 1 . . . A 58 ILE N . 18217 1 309 . 1 1 60 60 LEU H H 1 8.104 0.01 . 1 . . . A 60 LEU H . 18217 1 310 . 1 1 60 60 LEU C C 13 176.151 0.1 . 1 . . . A 60 LEU C . 18217 1 311 . 1 1 60 60 LEU CA C 13 55.646 0.1 . 1 . . . A 60 LEU CA . 18217 1 312 . 1 1 60 60 LEU CB C 13 39.37 0.1 . 1 . . . A 60 LEU CB . 18217 1 313 . 1 1 60 60 LEU N N 15 121.281 0.1 . 1 . . . A 60 LEU N . 18217 1 314 . 1 1 64 64 ARG H H 1 8.194 0.01 . 1 . . . A 64 ARG H . 18217 1 315 . 1 1 64 64 ARG HA H 1 4.241 0.01 . 1 . . . A 64 ARG HA . 18217 1 316 . 1 1 64 64 ARG HB2 H 1 1.99 0.01 . 2 . . . A 64 ARG HB2 . 18217 1 317 . 1 1 64 64 ARG HB3 H 1 1.99 0.01 . 2 . . . A 64 ARG HB3 . 18217 1 318 . 1 1 64 64 ARG CA C 13 53.227 0.1 . 1 . . . A 64 ARG CA . 18217 1 319 . 1 1 64 64 ARG CB C 13 29.555 0.1 . 1 . . . A 64 ARG CB . 18217 1 320 . 1 1 64 64 ARG N N 15 121.168 0.1 . 1 . . . A 64 ARG N . 18217 1 321 . 1 1 65 65 VAL H H 1 7.979 0.01 . 1 . . . A 65 VAL H . 18217 1 322 . 1 1 65 65 VAL HA H 1 3.877 0.01 . 1 . . . A 65 VAL HA . 18217 1 323 . 1 1 65 65 VAL HB H 1 2.086 0.01 . 1 . . . A 65 VAL HB . 18217 1 324 . 1 1 65 65 VAL HG11 H 1 0.928 0.01 . 2 . . . A 65 VAL HG11 . 18217 1 325 . 1 1 65 65 VAL HG12 H 1 0.928 0.01 . 2 . . . A 65 VAL HG12 . 18217 1 326 . 1 1 65 65 VAL HG13 H 1 0.928 0.01 . 2 . . . A 65 VAL HG13 . 18217 1 327 . 1 1 65 65 VAL HG21 H 1 0.982 0.01 . 2 . . . A 65 VAL HG21 . 18217 1 328 . 1 1 65 65 VAL HG22 H 1 0.982 0.01 . 2 . . . A 65 VAL HG22 . 18217 1 329 . 1 1 65 65 VAL HG23 H 1 0.982 0.01 . 2 . . . A 65 VAL HG23 . 18217 1 330 . 1 1 65 65 VAL C C 13 174.347 0.1 . 1 . . . A 65 VAL C . 18217 1 331 . 1 1 65 65 VAL CA C 13 62.015 0.1 . 1 . . . A 65 VAL CA . 18217 1 332 . 1 1 65 65 VAL CB C 13 29.362 0.1 . 1 . . . A 65 VAL CB . 18217 1 333 . 1 1 65 65 VAL CG1 C 13 19.419 0.1 . 2 . . . A 65 VAL CG1 . 18217 1 334 . 1 1 65 65 VAL CG2 C 13 18.585 0.1 . 2 . . . A 65 VAL CG2 . 18217 1 335 . 1 1 65 65 VAL N N 15 119.295 0.1 . 1 . . . A 65 VAL N . 18217 1 336 . 1 1 66 66 ALA H H 1 8.008 0.01 . 1 . . . A 66 ALA H . 18217 1 337 . 1 1 66 66 ALA HA H 1 4.22 0.01 . 1 . . . A 66 ALA HA . 18217 1 338 . 1 1 66 66 ALA HB1 H 1 1.421 0.01 . 1 . . . A 66 ALA HB1 . 18217 1 339 . 1 1 66 66 ALA HB2 H 1 1.421 0.01 . 1 . . . A 66 ALA HB2 . 18217 1 340 . 1 1 66 66 ALA HB3 H 1 1.421 0.01 . 1 . . . A 66 ALA HB3 . 18217 1 341 . 1 1 66 66 ALA C C 13 177.256 0.1 . 1 . . . A 66 ALA C . 18217 1 342 . 1 1 66 66 ALA CA C 13 50.825 0.1 . 1 . . . A 66 ALA CA . 18217 1 343 . 1 1 66 66 ALA CB C 13 15.762 0.1 . 1 . . . A 66 ALA CB . 18217 1 344 . 1 1 66 66 ALA N N 15 124.247 0.1 . 1 . . . A 66 ALA N . 18217 1 345 . 1 1 68 68 GLN H H 1 8.135 0.01 . 1 . . . A 68 GLN H . 18217 1 346 . 1 1 68 68 GLN HA H 1 4.123 0.01 . 1 . . . A 68 GLN HA . 18217 1 347 . 1 1 68 68 GLN HB2 H 1 2.118 0.01 . 2 . . . A 68 GLN HB2 . 18217 1 348 . 1 1 68 68 GLN HB3 H 1 2.118 0.01 . 2 . . . A 68 GLN HB3 . 18217 1 349 . 1 1 68 68 GLN CA C 13 54.888 0.1 . 1 . . . A 68 GLN CA . 18217 1 350 . 1 1 68 68 GLN CB C 13 29.811 0.1 . 1 . . . A 68 GLN CB . 18217 1 351 . 1 1 68 68 GLN N N 15 117.231 0.1 . 1 . . . A 68 GLN N . 18217 1 352 . 1 1 69 69 GLY H H 1 8.173 0.01 . 1 . . . A 69 GLY H . 18217 1 353 . 1 1 69 69 GLY HA2 H 1 3.826 0.01 . 2 . . . A 69 GLY HA2 . 18217 1 354 . 1 1 69 69 GLY HA3 H 1 3.826 0.01 . 2 . . . A 69 GLY HA3 . 18217 1 355 . 1 1 69 69 GLY C C 13 172.71 0.1 . 1 . . . A 69 GLY C . 18217 1 356 . 1 1 69 69 GLY CA C 13 43.454 0.1 . 1 . . . A 69 GLY CA . 18217 1 357 . 1 1 69 69 GLY N N 15 107.387 0.1 . 1 . . . A 69 GLY N . 18217 1 358 . 1 1 70 70 PHE H H 1 7.987 0.01 . 1 . . . A 70 PHE H . 18217 1 359 . 1 1 70 70 PHE HA H 1 3.834 0.01 . 1 . . . A 70 PHE HA . 18217 1 360 . 1 1 70 70 PHE HB2 H 1 3.137 0.01 . 2 . . . A 70 PHE HB2 . 18217 1 361 . 1 1 70 70 PHE HB3 H 1 3.137 0.01 . 2 . . . A 70 PHE HB3 . 18217 1 362 . 1 1 70 70 PHE C C 13 173.909 0.1 . 1 . . . A 70 PHE C . 18217 1 363 . 1 1 70 70 PHE CA C 13 57.222 0.1 . 1 . . . A 70 PHE CA . 18217 1 364 . 1 1 70 70 PHE CB C 13 36.483 0.1 . 1 . . . A 70 PHE CB . 18217 1 365 . 1 1 70 70 PHE N N 15 121.437 0.1 . 1 . . . A 70 PHE N . 18217 1 366 . 1 1 71 71 VAL H H 1 7.871 0.01 . 1 . . . A 71 VAL H . 18217 1 367 . 1 1 71 71 VAL HA H 1 3.748 0.01 . 1 . . . A 71 VAL HA . 18217 1 368 . 1 1 71 71 VAL HB H 1 2.172 0.01 . 1 . . . A 71 VAL HB . 18217 1 369 . 1 1 71 71 VAL C C 13 173.909 0.1 . 1 . . . A 71 VAL C . 18217 1 370 . 1 1 71 71 VAL CA C 13 62.225 0.1 . 1 . . . A 71 VAL CA . 18217 1 371 . 1 1 71 71 VAL CB C 13 29.298 0.1 . 1 . . . A 71 VAL CB . 18217 1 372 . 1 1 71 71 VAL N N 15 120.458 0.1 . 1 . . . A 71 VAL N . 18217 1 373 . 1 1 72 72 VAL H H 1 8.081 0.01 . 1 . . . A 72 VAL H . 18217 1 374 . 1 1 72 72 VAL HA H 1 3.941 0.01 . 1 . . . A 72 VAL HA . 18217 1 375 . 1 1 72 72 VAL HB H 1 2.172 0.01 . 1 . . . A 72 VAL HB . 18217 1 376 . 1 1 72 72 VAL C C 13 175.295 0.1 . 1 . . . A 72 VAL C . 18217 1 377 . 1 1 72 72 VAL CA C 13 62.507 0.1 . 1 . . . A 72 VAL CA . 18217 1 378 . 1 1 72 72 VAL CB C 13 29.49 0.1 . 1 . . . A 72 VAL CB . 18217 1 379 . 1 1 72 72 VAL CG1 C 13 19.675 0.1 . 2 . . . A 72 VAL CG1 . 18217 1 380 . 1 1 72 72 VAL CG2 C 13 18.905 0.1 . 2 . . . A 72 VAL CG2 . 18217 1 381 . 1 1 72 72 VAL N N 15 121.16 0.1 . 1 . . . A 72 VAL N . 18217 1 382 . 1 1 73 73 GLY H H 1 8.283 0.01 . 1 . . . A 73 GLY H . 18217 1 383 . 1 1 73 73 GLY C C 13 173.512 0.1 . 1 . . . A 73 GLY C . 18217 1 384 . 1 1 73 73 GLY CA C 13 44.374 0.1 . 1 . . . A 73 GLY CA . 18217 1 385 . 1 1 73 73 GLY N N 15 108.146 0.1 . 1 . . . A 73 GLY N . 18217 1 386 . 1 1 74 74 ALA H H 1 8.117 0.01 . 1 . . . A 74 ALA H . 18217 1 387 . 1 1 74 74 ALA HB1 H 1 1.345 0.01 . 1 . . . A 74 ALA HB1 . 18217 1 388 . 1 1 74 74 ALA HB2 H 1 1.345 0.01 . 1 . . . A 74 ALA HB2 . 18217 1 389 . 1 1 74 74 ALA HB3 H 1 1.345 0.01 . 1 . . . A 74 ALA HB3 . 18217 1 390 . 1 1 74 74 ALA C C 13 176.781 0.1 . 1 . . . A 74 ALA C . 18217 1 391 . 1 1 74 74 ALA CA C 13 55.282 0.1 . 1 . . . A 74 ALA CA . 18217 1 392 . 1 1 74 74 ALA CB C 13 14.919 0.1 . 1 . . . A 74 ALA CB . 18217 1 393 . 1 1 74 74 ALA N N 15 121.955 0.1 . 1 . . . A 74 ALA N . 18217 1 394 . 1 1 75 75 MET H H 1 8.167 0.01 . 1 . . . A 75 MET H . 18217 1 395 . 1 1 75 75 MET HA H 1 4.27 0.01 . 1 . . . A 75 MET HA . 18217 1 396 . 1 1 75 75 MET HE1 H 1 2.15 0.01 . 1 . . . A 75 MET HE1 . 18217 1 397 . 1 1 75 75 MET HE2 H 1 2.15 0.01 . 1 . . . A 75 MET HE2 . 18217 1 398 . 1 1 75 75 MET HE3 H 1 2.15 0.01 . 1 . . . A 75 MET HE3 . 18217 1 399 . 1 1 75 75 MET CA C 13 54.979 0.1 . 1 . . . A 75 MET CA . 18217 1 400 . 1 1 75 75 MET CB C 13 25.641 0.1 . 1 . . . A 75 MET CB . 18217 1 401 . 1 1 75 75 MET N N 15 117.534 0.1 . 1 . . . A 75 MET N . 18217 1 402 . 1 1 76 76 THR H H 1 7.87 0.01 . 1 . . . A 76 THR H . 18217 1 403 . 1 1 76 76 THR C C 13 173.959 0.1 . 1 . . . A 76 THR C . 18217 1 404 . 1 1 76 76 THR CA C 13 62.073 0.1 . 1 . . . A 76 THR CA . 18217 1 405 . 1 1 76 76 THR CB C 13 66.155 0.1 . 1 . . . A 76 THR CB . 18217 1 406 . 1 1 76 76 THR N N 15 115.495 0.1 . 1 . . . A 76 THR N . 18217 1 407 . 1 1 77 77 VAL H H 1 8.03 0.01 . 1 . . . A 77 VAL H . 18217 1 408 . 1 1 77 77 VAL HA H 1 3.752 0.01 . 1 . . . A 77 VAL HA . 18217 1 409 . 1 1 77 77 VAL HB H 1 2.109 0.01 . 1 . . . A 77 VAL HB . 18217 1 410 . 1 1 77 77 VAL HG11 H 1 0.926 0.01 . 2 . . . A 77 VAL HG11 . 18217 1 411 . 1 1 77 77 VAL HG12 H 1 0.926 0.01 . 2 . . . A 77 VAL HG12 . 18217 1 412 . 1 1 77 77 VAL HG13 H 1 0.926 0.01 . 2 . . . A 77 VAL HG13 . 18217 1 413 . 1 1 77 77 VAL HG21 H 1 1.024 0.01 . 2 . . . A 77 VAL HG21 . 18217 1 414 . 1 1 77 77 VAL HG22 H 1 1.024 0.01 . 2 . . . A 77 VAL HG22 . 18217 1 415 . 1 1 77 77 VAL HG23 H 1 1.024 0.01 . 2 . . . A 77 VAL HG23 . 18217 1 416 . 1 1 77 77 VAL C C 13 175.956 0.1 . 1 . . . A 77 VAL C . 18217 1 417 . 1 1 77 77 VAL CA C 13 61.921 0.1 . 1 . . . A 77 VAL CA . 18217 1 418 . 1 1 77 77 VAL CB C 13 29.234 0.1 . 1 . . . A 77 VAL CB . 18217 1 419 . 1 1 77 77 VAL CG1 C 13 19.739 0.1 . 2 . . . A 77 VAL CG1 . 18217 1 420 . 1 1 77 77 VAL CG2 C 13 18.713 0.1 . 2 . . . A 77 VAL CG2 . 18217 1 421 . 1 1 77 77 VAL N N 15 120.223 0.1 . 1 . . . A 77 VAL N . 18217 1 422 . 1 1 78 78 GLY H H 1 8.236 0.01 . 1 . . . A 78 GLY H . 18217 1 423 . 1 1 78 78 GLY HA2 H 1 3.81 0.01 . 2 . . . A 78 GLY HA2 . 18217 1 424 . 1 1 78 78 GLY HA3 H 1 3.81 0.01 . 2 . . . A 78 GLY HA3 . 18217 1 425 . 1 1 78 78 GLY C C 13 172.247 0.1 . 1 . . . A 78 GLY C . 18217 1 426 . 1 1 78 78 GLY CA C 13 44.117 0.1 . 1 . . . A 78 GLY CA . 18217 1 427 . 1 1 78 78 GLY N N 15 110.572 0.1 . 1 . . . A 78 GLY N . 18217 1 428 . 1 1 80 80 GLY H H 1 8.333 0.01 . 1 . . . A 80 GLY H . 18217 1 429 . 1 1 80 80 GLY HA2 H 1 3.9 0.01 . 2 . . . A 80 GLY HA2 . 18217 1 430 . 1 1 80 80 GLY HA3 H 1 3.9 0.01 . 2 . . . A 80 GLY HA3 . 18217 1 431 . 1 1 80 80 GLY C C 13 172.088 0.1 . 1 . . . A 80 GLY C . 18217 1 432 . 1 1 80 80 GLY CA C 13 44.152 0.1 . 1 . . . A 80 GLY CA . 18217 1 433 . 1 1 80 80 GLY N N 15 108.176 0.1 . 1 . . . A 80 GLY N . 18217 1 434 . 1 1 81 81 TYR H H 1 8.43 0.01 . 1 . . . A 81 TYR H . 18217 1 435 . 1 1 81 81 TYR HA H 1 4.368 0.01 . 1 . . . A 81 TYR HA . 18217 1 436 . 1 1 81 81 TYR HB2 H 1 3.078 0.01 . 2 . . . A 81 TYR HB2 . 18217 1 437 . 1 1 81 81 TYR HB3 H 1 3.185 0.01 . 2 . . . A 81 TYR HB3 . 18217 1 438 . 1 1 81 81 TYR C C 13 174.645 0.1 . 1 . . . A 81 TYR C . 18217 1 439 . 1 1 81 81 TYR CA C 13 57.92 0.1 . 1 . . . A 81 TYR CA . 18217 1 440 . 1 1 81 81 TYR CB C 13 35.521 0.1 . 1 . . . A 81 TYR CB . 18217 1 441 . 1 1 81 81 TYR N N 15 121.82 0.1 . 1 . . . A 81 TYR N . 18217 1 442 . 1 1 82 82 SER H H 1 8.238 0.01 . 1 . . . A 82 SER H . 18217 1 443 . 1 1 82 82 SER HA H 1 4.048 0.01 . 1 . . . A 82 SER HA . 18217 1 444 . 1 1 82 82 SER CA C 13 58.647 0.1 . 1 . . . A 82 SER CA . 18217 1 445 . 1 1 82 82 SER CB C 13 59.258 0.1 . 1 . . . A 82 SER CB . 18217 1 446 . 1 1 82 82 SER N N 15 115.592 0.1 . 1 . . . A 82 SER N . 18217 1 447 . 1 1 83 83 MET H H 1 8.165 0.01 . 1 . . . A 83 MET H . 18217 1 448 . 1 1 83 83 MET HE1 H 1 2.193 0.01 . 1 . . . A 83 MET HE1 . 18217 1 449 . 1 1 83 83 MET HE2 H 1 2.193 0.01 . 1 . . . A 83 MET HE2 . 18217 1 450 . 1 1 83 83 MET HE3 H 1 2.193 0.01 . 1 . . . A 83 MET HE3 . 18217 1 451 . 1 1 83 83 MET C C 13 174.629 0.1 . 1 . . . A 83 MET C . 18217 1 452 . 1 1 83 83 MET CA C 13 53.069 0.1 . 1 . . . A 83 MET CA . 18217 1 453 . 1 1 83 83 MET CB C 13 29.747 0.1 . 1 . . . A 83 MET CB . 18217 1 454 . 1 1 83 83 MET N N 15 120.864 0.1 . 1 . . . A 83 MET N . 18217 1 455 . 1 1 84 84 TYR H H 1 8.073 0.01 . 1 . . . A 84 TYR H . 18217 1 456 . 1 1 84 84 TYR CA C 13 57.837 0.1 . 1 . . . A 84 TYR CA . 18217 1 457 . 1 1 84 84 TYR CB C 13 35.777 0.1 . 1 . . . A 84 TYR CB . 18217 1 458 . 1 1 84 84 TYR N N 15 120.529 0.1 . 1 . . . A 84 TYR N . 18217 1 459 . 1 1 85 85 ARG H H 1 8.04 0.01 . 1 . . . A 85 ARG H . 18217 1 460 . 1 1 85 85 ARG C C 13 175.108 0.1 . 1 . . . A 85 ARG C . 18217 1 461 . 1 1 85 85 ARG CA C 13 55.13 0.1 . 1 . . . A 85 ARG CA . 18217 1 462 . 1 1 85 85 ARG CB C 13 27.373 0.1 . 1 . . . A 85 ARG CB . 18217 1 463 . 1 1 85 85 ARG N N 15 118.716 0.1 . 1 . . . A 85 ARG N . 18217 1 464 . 1 1 86 86 GLU H H 1 7.879 0.01 . 1 . . . A 86 GLU H . 18217 1 465 . 1 1 86 86 GLU HA H 1 3.909 0.01 . 1 . . . A 86 GLU HA . 18217 1 466 . 1 1 86 86 GLU HB2 H 1 1.722 0.01 . 2 . . . A 86 GLU HB2 . 18217 1 467 . 1 1 86 86 GLU HB3 H 1 1.722 0.01 . 2 . . . A 86 GLU HB3 . 18217 1 468 . 1 1 86 86 GLU C C 13 174.727 0.1 . 1 . . . A 86 GLU C . 18217 1 469 . 1 1 86 86 GLU CA C 13 54.585 0.1 . 1 . . . A 86 GLU CA . 18217 1 470 . 1 1 86 86 GLU CB C 13 26.283 0.1 . 1 . . . A 86 GLU CB . 18217 1 471 . 1 1 86 86 GLU N N 15 117.656 0.1 . 1 . . . A 86 GLU N . 18217 1 472 . 1 1 87 87 PHE H H 1 7.783 0.01 . 1 . . . A 87 PHE H . 18217 1 473 . 1 1 87 87 PHE HA H 1 4.391 0.01 . 1 . . . A 87 PHE HA . 18217 1 474 . 1 1 87 87 PHE HB2 H 1 2.858 0.01 . 2 . . . A 87 PHE HB2 . 18217 1 475 . 1 1 87 87 PHE HB3 H 1 2.858 0.01 . 2 . . . A 87 PHE HB3 . 18217 1 476 . 1 1 87 87 PHE HD1 H 1 7.061 0.01 . 3 . . . A 87 PHE HD1 . 18217 1 477 . 1 1 87 87 PHE HD2 H 1 7.061 0.01 . 3 . . . A 87 PHE HD2 . 18217 1 478 . 1 1 87 87 PHE C C 13 173.328 0.1 . 1 . . . A 87 PHE C . 18217 1 479 . 1 1 87 87 PHE CA C 13 56.677 0.1 . 1 . . . A 87 PHE CA . 18217 1 480 . 1 1 87 87 PHE CB C 13 36.74 0.1 . 1 . . . A 87 PHE CB . 18217 1 481 . 1 1 87 87 PHE N N 15 116.747 0.1 . 1 . . . A 87 PHE N . 18217 1 482 . 1 1 88 88 TRP H H 1 7.658 0.01 . 1 . . . A 88 TRP H . 18217 1 483 . 1 1 88 88 TRP HB2 H 1 2.997 0.01 . 2 . . . A 88 TRP HB2 . 18217 1 484 . 1 1 88 88 TRP HB3 H 1 3.158 0.01 . 2 . . . A 88 TRP HB3 . 18217 1 485 . 1 1 88 88 TRP CA C 13 55.279 0.1 . 1 . . . A 88 TRP CA . 18217 1 486 . 1 1 88 88 TRP CB C 13 27.215 0.1 . 1 . . . A 88 TRP CB . 18217 1 487 . 1 1 88 88 TRP N N 15 118.843 0.1 . 1 . . . A 88 TRP N . 18217 1 488 . 1 1 89 89 ALA H H 1 7.504 0.01 . 1 . . . A 89 ALA H . 18217 1 489 . 1 1 89 89 ALA HA H 1 4.22 0.01 . 1 . . . A 89 ALA HA . 18217 1 490 . 1 1 89 89 ALA HB1 H 1 1.175 0.01 . 1 . . . A 89 ALA HB1 . 18217 1 491 . 1 1 89 89 ALA HB2 H 1 1.175 0.01 . 1 . . . A 89 ALA HB2 . 18217 1 492 . 1 1 89 89 ALA HB3 H 1 1.175 0.01 . 1 . . . A 89 ALA HB3 . 18217 1 493 . 1 1 89 89 ALA C C 13 174.175 0.1 . 1 . . . A 89 ALA C . 18217 1 494 . 1 1 89 89 ALA CA C 13 49.442 0.1 . 1 . . . A 89 ALA CA . 18217 1 495 . 1 1 89 89 ALA CB C 13 16.211 0.1 . 1 . . . A 89 ALA CB . 18217 1 496 . 1 1 89 89 ALA N N 15 123.538 0.1 . 1 . . . A 89 ALA N . 18217 1 497 . 1 1 90 90 LYS H H 1 7.772 0.01 . 1 . . . A 90 LYS H . 18217 1 498 . 1 1 90 90 LYS HA H 1 4.456 0.01 . 1 . . . A 90 LYS HA . 18217 1 499 . 1 1 90 90 LYS HB2 H 1 1.668 0.01 . 2 . . . A 90 LYS HB2 . 18217 1 500 . 1 1 90 90 LYS HB3 H 1 1.668 0.01 . 2 . . . A 90 LYS HB3 . 18217 1 501 . 1 1 90 90 LYS C C 13 171.953 0.1 . 1 . . . A 90 LYS C . 18217 1 502 . 1 1 90 90 LYS CA C 13 51.189 0.1 . 1 . . . A 90 LYS CA . 18217 1 503 . 1 1 90 90 LYS CB C 13 29.426 0.1 . 1 . . . A 90 LYS CB . 18217 1 504 . 1 1 90 90 LYS N N 15 122.026 0.1 . 1 . . . A 90 LYS N . 18217 1 505 . 1 1 92 92 LYS H H 1 8.274 0.01 . 1 . . . A 92 LYS H . 18217 1 506 . 1 1 92 92 LYS HA H 1 4.348 0.01 . 1 . . . A 92 LYS HA . 18217 1 507 . 1 1 92 92 LYS HB2 H 1 1.668 0.01 . 2 . . . A 92 LYS HB2 . 18217 1 508 . 1 1 92 92 LYS HB3 H 1 1.668 0.01 . 2 . . . A 92 LYS HB3 . 18217 1 509 . 1 1 92 92 LYS C C 13 171.437 0.1 . 1 . . . A 92 LYS C . 18217 1 510 . 1 1 92 92 LYS CA C 13 51.11 0.1 . 1 . . . A 92 LYS CA . 18217 1 511 . 1 1 92 92 LYS CB C 13 29.362 0.1 . 1 . . . A 92 LYS CB . 18217 1 512 . 1 1 92 92 LYS N N 15 124.096 0.1 . 1 . . . A 92 LYS N . 18217 1 stop_ save_