data_27045 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27045 _Entry.Title ; Solid-state NMR chemical shifts of amyloid-like fibrils formed by huntingtin exon 1 with a 44-residue polyQ domain. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-03-09 _Entry.Accession_date 2017-03-09 _Entry.Last_release_date 2017-03-09 _Entry.Original_release_date 2017-03-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignments of huntingtin exon1 fibrils' _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 Cody Hoop . L. . . 27045 2 Karunakar Kar . . . . 27045 3 Ronald Wetzel . . . . 27045 4 Patrick 'van der Wel' . C.A. . . 27045 5 Hsiang-Kai Lin . . . . 27045 6 Michelle Poirier . . . . 27045 7 Jennifer Boatz . C. . . 27045 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' . 27045 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'van der Wel group; University of Pittsburgh' . 27045 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27045 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 130 27045 '15N chemical shifts' 8 27045 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 . . 2020-03-04 2017-03-09 update author 'update entry citation' 27045 1 . . 2017-05-19 2017-03-09 original author 'original release' 27045 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25146 'Solid-state NMR chemical shifts of amyloid-like fibrils formed by huntingtin N-terminal fragments (httNTQ30P10K2)' 27045 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 27045 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 28537272 _Citation.DOI 10.1038/NCOMMS15462 _Citation.Full_citation . _Citation.Title ; Fibril polymorphism affects immobilized non-amyloid flanking domains of huntingtin exon1 rather than its polyglutamine core ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 15462 _Citation.Page_last 15462 _Citation.Year 2017 _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 Hsiang-Kai Lin H. K. . . 27045 1 2 Jennifer Boatz J. C. . . 27045 1 3 Inge Krabbendam I. E. . . 27045 1 4 Ravindra Kodali R. . . . 27045 1 5 Zhipeng Hou Z. . . . 27045 1 6 Ronald Wetzel R. . . . 27045 1 7 Amalia Dolga A. M. . . 27045 1 8 Michelle Poirier M. A. . . 27045 1 9 Patrick 'van der Wel' . . . . 27045 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CAG expansion diseases' 27045 1 'amyloid fibrils' 27045 1 'protein aggregation' 27045 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 27045 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 25280367 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Polyglutamine amyloid core boundaries and flanking domain dynamics in huntingtin fragment fibrils determined by solid-state NMR ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 53 _Citation.Journal_issue 42 _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 6653 _Citation.Page_last 6666 _Citation.Year 2014 _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 Cody Hoop . L. . . 27045 2 2 Hsiang-Kai Lin . . . . 27045 2 3 Karunakar Kar . . . . 27045 2 4 Zhipeng Hou . . . . 27045 2 5 Michelle Poirier . A. . . 27045 2 6 Ronald Wetzel . . . . 27045 2 7 Patrick 'van der Wel' . C.A. . . 27045 2 8 Gabor Magyarfalvi . . . . 27045 2 9 Jonathan Lamley . M. . . 27045 2 10 Jennifer Boatz . C. . . 27045 2 11 Abhishek Mandal . . . . 27045 2 12 Jozef Lewandowski . R. . . 27045 2 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CAG expansion diseases' 27045 2 'amyloid fibrils' 27045 2 'protein aggregation' 27045 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27045 _Assembly.ID 1 _Assembly.Name 'HttExon1 fibrils' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'HttExon1, Chain A' 1 $huntingtin_exon1_Q44 A . yes na yes no . . ; Chains A and B represent two conformers that co-assemble in the fibril. Chemical shifts are reported in chemical_shifts_chainA.str. ; 27045 1 2 'HttExon1, Chain B' 1 $huntingtin_exon1_Q44 B . yes na yes no . . ; Chains A and B represent two conformers that co-assemble in the fibril. Chemical shifts are reported in chemical_shifts_chainB.str. ; 27045 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID "Htt exon1 protein aggregates are implicated in Huntington's Disease" 27045 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_huntingtin_exon1_Q44 _Entity.Sf_category entity _Entity.Sf_framecode huntingtin_exon1_Q44 _Entity.Entry_ID 27045 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name huntingtin_exon1_Q44 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MATLEKLMKAFESLKSFQQQ QQQQQQQQQQQQQQQQQQQQ QQQQQQQQQQQQQQQQQQQQ QPPPPPPPPPPPQLPQPPPQ AQPLLPQPQPPPPPPPPPPG PAVAEEPLHRPSGSHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 120 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'exon 1 of mutant huntingtin' _Entity.Mutation '44-residue polyQ domain' _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_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 . 27045 1 2 . ALA . 27045 1 3 . THR . 27045 1 4 . LEU . 27045 1 5 . GLU . 27045 1 6 . LYS . 27045 1 7 . LEU . 27045 1 8 . MET . 27045 1 9 . LYS . 27045 1 10 . ALA . 27045 1 11 . PHE . 27045 1 12 . GLU . 27045 1 13 . SER . 27045 1 14 . LEU . 27045 1 15 . LYS . 27045 1 16 . SER . 27045 1 17 . PHE . 27045 1 18 . GLN . 27045 1 19 . GLN . 27045 1 20 . GLN . 27045 1 21 . GLN . 27045 1 22 . GLN . 27045 1 23 . GLN . 27045 1 24 . GLN . 27045 1 25 . GLN . 27045 1 26 . GLN . 27045 1 27 . GLN . 27045 1 28 . GLN . 27045 1 29 . GLN . 27045 1 30 . GLN . 27045 1 31 . GLN . 27045 1 32 . GLN . 27045 1 33 . GLN . 27045 1 34 . GLN . 27045 1 35 . GLN . 27045 1 36 . GLN . 27045 1 37 . GLN . 27045 1 38 . GLN . 27045 1 39 . GLN . 27045 1 40 . GLN . 27045 1 41 . GLN . 27045 1 42 . GLN . 27045 1 43 . GLN . 27045 1 44 . GLN . 27045 1 45 . GLN . 27045 1 46 . GLN . 27045 1 47 . GLN . 27045 1 48 . GLN . 27045 1 49 . GLN . 27045 1 50 . GLN . 27045 1 51 . GLN . 27045 1 52 . GLN . 27045 1 53 . GLN . 27045 1 54 . GLN . 27045 1 55 . GLN . 27045 1 56 . GLN . 27045 1 57 . GLN . 27045 1 58 . GLN . 27045 1 59 . GLN . 27045 1 60 . GLN . 27045 1 61 . GLN . 27045 1 62 . PRO . 27045 1 63 . PRO . 27045 1 64 . PRO . 27045 1 65 . PRO . 27045 1 66 . PRO . 27045 1 67 . PRO . 27045 1 68 . PRO . 27045 1 69 . PRO . 27045 1 70 . PRO . 27045 1 71 . PRO . 27045 1 72 . PRO . 27045 1 73 . GLN . 27045 1 74 . LEU . 27045 1 75 . PRO . 27045 1 76 . GLN . 27045 1 77 . PRO . 27045 1 78 . PRO . 27045 1 79 . PRO . 27045 1 80 . GLN . 27045 1 81 . ALA . 27045 1 82 . GLN . 27045 1 83 . PRO . 27045 1 84 . LEU . 27045 1 85 . LEU . 27045 1 86 . PRO . 27045 1 87 . GLN . 27045 1 88 . PRO . 27045 1 89 . GLN . 27045 1 90 . PRO . 27045 1 91 . PRO . 27045 1 92 . PRO . 27045 1 93 . PRO . 27045 1 94 . PRO . 27045 1 95 . PRO . 27045 1 96 . PRO . 27045 1 97 . PRO . 27045 1 98 . PRO . 27045 1 99 . PRO . 27045 1 100 . GLY . 27045 1 101 . PRO . 27045 1 102 . ALA . 27045 1 103 . VAL . 27045 1 104 . ALA . 27045 1 105 . GLU . 27045 1 106 . GLU . 27045 1 107 . PRO . 27045 1 108 . LEU . 27045 1 109 . HIS . 27045 1 110 . ARG . 27045 1 111 . PRO . 27045 1 112 . SER . 27045 1 113 . GLY . 27045 1 114 . SER . 27045 1 115 . HIS . 27045 1 116 . HIS . 27045 1 117 . HIS . 27045 1 118 . HIS . 27045 1 119 . HIS . 27045 1 120 . HIS . 27045 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 27045 1 . ALA 2 2 27045 1 . THR 3 3 27045 1 . LEU 4 4 27045 1 . GLU 5 5 27045 1 . LYS 6 6 27045 1 . LEU 7 7 27045 1 . MET 8 8 27045 1 . LYS 9 9 27045 1 . ALA 10 10 27045 1 . PHE 11 11 27045 1 . GLU 12 12 27045 1 . SER 13 13 27045 1 . LEU 14 14 27045 1 . LYS 15 15 27045 1 . SER 16 16 27045 1 . PHE 17 17 27045 1 . GLN 18 18 27045 1 . GLN 19 19 27045 1 . GLN 20 20 27045 1 . GLN 21 21 27045 1 . GLN 22 22 27045 1 . GLN 23 23 27045 1 . GLN 24 24 27045 1 . GLN 25 25 27045 1 . GLN 26 26 27045 1 . GLN 27 27 27045 1 . GLN 28 28 27045 1 . GLN 29 29 27045 1 . GLN 30 30 27045 1 . GLN 31 31 27045 1 . GLN 32 32 27045 1 . GLN 33 33 27045 1 . GLN 34 34 27045 1 . GLN 35 35 27045 1 . GLN 36 36 27045 1 . GLN 37 37 27045 1 . GLN 38 38 27045 1 . GLN 39 39 27045 1 . GLN 40 40 27045 1 . GLN 41 41 27045 1 . GLN 42 42 27045 1 . GLN 43 43 27045 1 . GLN 44 44 27045 1 . GLN 45 45 27045 1 . GLN 46 46 27045 1 . GLN 47 47 27045 1 . GLN 48 48 27045 1 . GLN 49 49 27045 1 . GLN 50 50 27045 1 . GLN 51 51 27045 1 . GLN 52 52 27045 1 . GLN 53 53 27045 1 . GLN 54 54 27045 1 . GLN 55 55 27045 1 . GLN 56 56 27045 1 . GLN 57 57 27045 1 . GLN 58 58 27045 1 . GLN 59 59 27045 1 . GLN 60 60 27045 1 . GLN 61 61 27045 1 . PRO 62 62 27045 1 . PRO 63 63 27045 1 . PRO 64 64 27045 1 . PRO 65 65 27045 1 . PRO 66 66 27045 1 . PRO 67 67 27045 1 . PRO 68 68 27045 1 . PRO 69 69 27045 1 . PRO 70 70 27045 1 . PRO 71 71 27045 1 . PRO 72 72 27045 1 . GLN 73 73 27045 1 . LEU 74 74 27045 1 . PRO 75 75 27045 1 . GLN 76 76 27045 1 . PRO 77 77 27045 1 . PRO 78 78 27045 1 . PRO 79 79 27045 1 . GLN 80 80 27045 1 . ALA 81 81 27045 1 . GLN 82 82 27045 1 . PRO 83 83 27045 1 . LEU 84 84 27045 1 . LEU 85 85 27045 1 . PRO 86 86 27045 1 . GLN 87 87 27045 1 . PRO 88 88 27045 1 . GLN 89 89 27045 1 . PRO 90 90 27045 1 . PRO 91 91 27045 1 . PRO 92 92 27045 1 . PRO 93 93 27045 1 . PRO 94 94 27045 1 . PRO 95 95 27045 1 . PRO 96 96 27045 1 . PRO 97 97 27045 1 . PRO 98 98 27045 1 . PRO 99 99 27045 1 . GLY 100 100 27045 1 . PRO 101 101 27045 1 . ALA 102 102 27045 1 . VAL 103 103 27045 1 . ALA 104 104 27045 1 . GLU 105 105 27045 1 . GLU 106 106 27045 1 . PRO 107 107 27045 1 . LEU 108 108 27045 1 . HIS 109 109 27045 1 . ARG 110 110 27045 1 . PRO 111 111 27045 1 . SER 112 112 27045 1 . GLY 113 113 27045 1 . SER 114 114 27045 1 . HIS 115 115 27045 1 . HIS 116 116 27045 1 . HIS 117 117 27045 1 . HIS 118 118 27045 1 . HIS 119 119 27045 1 . HIS 120 120 27045 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 27045 _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 $huntingtin_exon1_Q44 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . 'exon1 fragment of mutant huntingtin protein' 27045 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 27045 _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 $huntingtin_exon1_Q44 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pMal_c2x . . . 27045 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27045 _Sample.ID 1 _Sample.Name . _Sample.Type fiber _Sample.Sub_type . _Sample.Details 'Uniformly 13C,15N labeled' _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 huntingtin_exon1_Q44 '[U-99% 13C; U-99% 15N]' . . 1 $huntingtin_exon1_Q44 . . 5 . . mg . . . . 27045 1 stop_ save_ ####################### # Sample conditions # ####################### save_275_K _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode 275_K _Sample_condition_list.Entry_ID 27045 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 temperature 275 . K 27045 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27045 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27045 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27045 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27045 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27045 2 CCPN . . 27045 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27045 2 . collection 27045 2 stop_ save_ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 27045 _Software.ID 3 _Software.Type . _Software.Name CcpNMR_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27045 3 CCPN . . 27045 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27045 3 . collection 27045 3 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 27045 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27045 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27045 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 . 600 . . . 27045 1 2 spectrometer_2 Bruker Avance . 750 . . . 27045 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 27045 _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 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $275_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27045 1 2 '2D 13C-13C DARR' no . . . . . . . . . . 1 $sample_1 solid . . 1 $275_K . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27045 1 3 '2D 13C-13C INEPT/TOBSY' no . . . . . . . . . . 1 $sample_1 solid . . 1 $275_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27045 1 4 '2D 13C-13C PDSD' no . . . . . . . . . . 1 $sample_1 solid . . 1 $275_K . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27045 1 5 '1H-13C DIPSHIFT' no . . . . . . . . . . 1 $sample_1 solid . . 1 $275_K . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27045 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 27045 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27045 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27045 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_chainA _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_chainA _Assigned_chem_shift_list.Entry_ID 27045 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $275_K _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 13C-13C DARR' . . . 27045 1 3 '2D 13C-13C INEPT/TOBSY' . . . 27045 1 4 '2D 13C-13C PDSD' . . . 27045 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CcpNMR_Analysis . . 27045 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET CB C 13 34.5 0.3 . 1 . . . . . 1 MET CB . 27045 1 2 . 1 . 1 1 1 MET CG C 13 25.3 0.3 . 1 . . . . . 1 MET CG . 27045 1 3 . 1 . 1 1 1 MET CE C 13 17.0 0.3 . 1 . . . . . 1 MET CE . 27045 1 4 . 1 . 1 2 2 ALA C C 13 177.5 0.3 . 1 . . . . . 2 ALA CO . 27045 1 5 . 1 . 1 2 2 ALA CA C 13 52.6 0.3 . 1 . . . . . 2 ALA CA . 27045 1 6 . 1 . 1 2 2 ALA CB C 13 19.4 0.3 . 1 . . . . . 2 ALA CB . 27045 1 7 . 1 . 1 3 3 THR CA C 13 70.0 0.5 . 1 . . . . . 3 THR CA . 27045 1 8 . 1 . 1 3 3 THR CB C 13 69.0 0.5 . 1 . . . . . 3 THR CB . 27045 1 9 . 1 . 1 3 3 THR CG2 C 13 21.5 0.3 . 1 . . . . . 3 THR CG . 27045 1 10 . 1 . 1 4 4 LEU CA C 13 57.5 0.3 . 1 . . . . . 4 LEU CA . 27045 1 11 . 1 . 1 4 4 LEU CB C 13 40.9 0.3 . 1 . . . . . 4 LEU CB . 27045 1 12 . 1 . 1 4 4 LEU CG C 13 26.3 0.3 . 1 . . . . . 4 LEU CG . 27045 1 13 . 1 . 1 4 4 LEU CD1 C 13 23.7 0.3 . 2 . . . . . 4 LEU CD1 . 27045 1 14 . 1 . 1 5 5 GLU CD C 13 183.5 0.3 . 1 . . . . . 5 GLU CO . 27045 1 15 . 1 . 1 5 5 GLU CA C 13 58.9 0.3 . 1 . . . . . 5 GLU CA . 27045 1 16 . 1 . 1 5 5 GLU CB C 13 29.0 0.3 . 1 . . . . . 5 GLU CB . 27045 1 17 . 1 . 1 5 5 GLU CG C 13 36.4 0.3 . 1 . . . . . 5 GLU CG . 27045 1 18 . 1 . 1 6 6 LYS C C 13 179.6 0.3 . 1 . . . . . 6 LYS CO . 27045 1 19 . 1 . 1 6 6 LYS CA C 13 59.5 0.3 . 1 . . . . . 6 LYS CA . 27045 1 20 . 1 . 1 6 6 LYS CB C 13 32.6 0.3 . 1 . . . . . 6 LYS CB . 27045 1 21 . 1 . 1 6 6 LYS CG C 13 25.8 0.3 . 1 . . . . . 6 LYS CG . 27045 1 22 . 1 . 1 6 6 LYS CD C 13 29.3 0.3 . 1 . . . . . 6 LYS CD . 27045 1 23 . 1 . 1 6 6 LYS CE C 13 42.3 0.3 . 1 . . . . . 6 LYS CE . 27045 1 24 . 1 . 1 7 7 LEU CA C 13 57.9 0.3 . 1 . . . . . 7 LEU CA . 27045 1 25 . 1 . 1 7 7 LEU CB C 13 41.7 0.3 . 1 . . . . . 7 LEU CB . 27045 1 26 . 1 . 1 7 7 LEU CG C 13 26.9 0.3 . 1 . . . . . 7 LEU CG . 27045 1 27 . 1 . 1 7 7 LEU CD1 C 13 23.7 0.3 . 2 . . . . . 7 LEU CD . 27045 1 28 . 1 . 1 7 7 LEU CD2 C 13 23.7 0.3 . 2 . . . . . 7 LEU CD . 27045 1 29 . 1 . 1 10 10 ALA CA C 13 55.0 0.3 . 1 . . . . . 10 ALA CA . 27045 1 30 . 1 . 1 10 10 ALA CB C 13 18.2 0.3 . 1 . . . . . 10 ALA CB . 27045 1 31 . 1 . 1 19 19 GLN C C 13 175.9 0.3 . 1 . . . . . 19 GLN CO . 27045 1 32 . 1 . 1 19 19 GLN CA C 13 56.1 0.3 . 1 . . . . . 19 GLN CA . 27045 1 33 . 1 . 1 19 19 GLN CB C 13 34.2 0.3 . 1 . . . . . 19 GLN CB . 27045 1 34 . 1 . 1 19 19 GLN CG C 13 34.2 0.3 . 1 . . . . . 19 GLN CG . 27045 1 35 . 1 . 1 19 19 GLN CD C 13 178.6 0.3 . 1 . . . . . 19 GLN CD . 27045 1 36 . 1 . 1 19 19 GLN N N 15 119.4 0.3 . 1 . . . . . 19 GLN N . 27045 1 37 . 1 . 1 19 19 GLN NE2 N 15 108.3 0.3 . 1 . . . . . 19 GLN NE2 . 27045 1 38 . 1 . 1 40 40 GLN CG C 13 33.9 0.3 . 1 . . . . . 40 GLN CG . 27045 1 39 . 1 . 1 40 40 GLN CD C 13 180.3 0.3 . 1 . . . . . 40 GLN CD . 27045 1 40 . 1 . 1 43 43 GLN C C 13 174.1 0.3 . 1 . . . . . 43 GLN CO . 27045 1 41 . 1 . 1 43 43 GLN CA C 13 53.9 0.3 . 1 . . . . . 43 GLN CA . 27045 1 42 . 1 . 1 43 43 GLN CB C 13 31.7 0.3 . 1 . . . . . 43 GLN CB . 27045 1 43 . 1 . 1 43 43 GLN CG C 13 30.2 0.3 . 1 . . . . . 43 GLN CG . 27045 1 44 . 1 . 1 43 43 GLN CD C 13 177.6 0.3 . 1 . . . . . 43 GLN CD . 27045 1 45 . 1 . 1 43 43 GLN N N 15 116.9 0.3 . 1 . . . . . 43 GLN N . 27045 1 46 . 1 . 1 43 43 GLN NE2 N 15 105.7 0.3 . 1 . . . . . 43 GLN NE2 . 27045 1 47 . 1 . 1 63 63 PRO CA C 13 61.2 0.3 . 1 . . . . . 63 PRO CA . 27045 1 48 . 1 . 1 63 63 PRO CB C 13 30.7 0.3 . 1 . . . . . 63 PRO CB . 27045 1 49 . 1 . 1 63 63 PRO CG C 13 27.4 0.3 . 1 . . . . . 63 PRO CG . 27045 1 50 . 1 . 1 63 63 PRO CD C 13 50.2 0.3 . 1 . . . . . 63 PRO CD . 27045 1 51 . 1 . 1 75 75 PRO C C 13 177.0 0.3 . 1 . . . . . 75 PRO CO . 27045 1 52 . 1 . 1 75 75 PRO CA C 13 63.0 0.3 . 1 . . . . . 75 PRO CA . 27045 1 53 . 1 . 1 75 75 PRO CB C 13 32.1 0.3 . 1 . . . . . 75 PRO CB . 27045 1 54 . 1 . 1 75 75 PRO CG C 13 27.5 0.3 . 1 . . . . . 75 PRO CG . 27045 1 55 . 1 . 1 75 75 PRO CD C 13 50.3 0.3 . 1 . . . . . 75 PRO CD . 27045 1 56 . 1 . 1 103 103 VAL CA C 13 61.8 0.3 . 1 . . . . . 103 VAL CA . 27045 1 57 . 1 . 1 103 103 VAL CB C 13 33.0 0.3 . 1 . . . . . 103 VAL CB . 27045 1 58 . 1 . 1 105 105 GLU C C 13 175.1 0.3 . 1 . . . . . 105 GLU CO . 27045 1 59 . 1 . 1 105 105 GLU CA C 13 56.2 0.3 . 1 . . . . . 105 GLU CA . 27045 1 60 . 1 . 1 105 105 GLU CB C 13 30.6 0.3 . 1 . . . . . 105 GLU CB . 27045 1 61 . 1 . 1 105 105 GLU CG C 13 36.4 0.3 . 1 . . . . . 105 GLU CG . 27045 1 62 . 1 . 1 105 105 GLU CD C 13 184.1 0.3 . 1 . . . . . 105 GLU CD . 27045 1 63 . 1 . 1 106 106 GLU CA C 13 56.0 0.3 . 1 . . . . . 106 GLU CA . 27045 1 64 . 1 . 1 106 106 GLU CB C 13 29.8 0.3 . 1 . . . . . 106 GLU CB . 27045 1 65 . 1 . 1 106 106 GLU CG C 13 36.1 0.3 . 1 . . . . . 106 GLU CG . 27045 1 66 . 1 . 1 106 106 GLU CD C 13 184.1 0.3 . 1 . . . . . 106 GLU CD . 27045 1 67 . 1 . 1 110 110 ARG CB C 13 30.3 0.3 . 1 . . . . . 110 ARG CB . 27045 1 68 . 1 . 1 110 110 ARG CG C 13 27.0 0.3 . 1 . . . . . 110 ARG CG . 27045 1 69 . 1 . 1 110 110 ARG CD C 13 43.0 0.3 . 1 . . . . . 110 ARG CD . 27045 1 stop_ save_ save_assigned_chem_shift_list_chainB _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_chainB _Assigned_chem_shift_list.Entry_ID 27045 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $275_K _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 13C-13C DARR' . . . 27045 2 3 '2D 13C-13C INEPT/TOBSY' . . . 27045 2 4 '2D 13C-13C PDSD' . . . 27045 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $CcpNMR_Analysis . . 27045 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 1 1 1 MET CB C 13 34.5 0.3 . 1 . . . . . 1 MET CB . 27045 2 2 . 2 . 1 1 1 MET CG C 13 25.3 0.3 . 1 . . . . . 1 MET CG . 27045 2 3 . 2 . 1 1 1 MET CE C 13 17.0 0.3 . 1 . . . . . 1 MET CE . 27045 2 4 . 2 . 1 2 2 ALA C C 13 177.5 0.3 . 1 . . . . . 2 ALA CO . 27045 2 5 . 2 . 1 2 2 ALA CA C 13 52.6 0.3 . 1 . . . . . 2 ALA CA . 27045 2 6 . 2 . 1 2 2 ALA CB C 13 19.4 0.3 . 1 . . . . . 2 ALA CB . 27045 2 7 . 2 . 1 3 3 THR CA C 13 70.0 0.5 . 1 . . . . . 3 THR CA . 27045 2 8 . 2 . 1 3 3 THR CB C 13 69.0 0.5 . 1 . . . . . 3 THR CB . 27045 2 9 . 2 . 1 3 3 THR CG2 C 13 21.5 0.3 . 1 . . . . . 3 THR CG . 27045 2 10 . 2 . 1 4 4 LEU CA C 13 57.5 0.3 . 1 . . . . . 4 LEU CA . 27045 2 11 . 2 . 1 4 4 LEU CB C 13 40.9 0.3 . 1 . . . . . 4 LEU CB . 27045 2 12 . 2 . 1 4 4 LEU CG C 13 26.3 0.3 . 1 . . . . . 4 LEU CG . 27045 2 13 . 2 . 1 4 4 LEU CD1 C 13 23.7 0.3 . 2 . . . . . 4 LEU CD1 . 27045 2 14 . 2 . 1 5 5 GLU CD C 13 183.5 0.3 . 1 . . . . . 5 GLU CO . 27045 2 15 . 2 . 1 5 5 GLU CA C 13 58.9 0.3 . 1 . . . . . 5 GLU CA . 27045 2 16 . 2 . 1 5 5 GLU CB C 13 29.0 0.3 . 1 . . . . . 5 GLU CB . 27045 2 17 . 2 . 1 5 5 GLU CG C 13 36.4 0.3 . 1 . . . . . 5 GLU CG . 27045 2 18 . 2 . 1 6 6 LYS C C 13 179.6 0.3 . 1 . . . . . 6 LYS CO . 27045 2 19 . 2 . 1 6 6 LYS CA C 13 59.5 0.3 . 1 . . . . . 6 LYS CA . 27045 2 20 . 2 . 1 6 6 LYS CB C 13 32.6 0.3 . 1 . . . . . 6 LYS CB . 27045 2 21 . 2 . 1 6 6 LYS CG C 13 25.8 0.3 . 1 . . . . . 6 LYS CG . 27045 2 22 . 2 . 1 6 6 LYS CD C 13 29.3 0.3 . 1 . . . . . 6 LYS CD . 27045 2 23 . 2 . 1 6 6 LYS CE C 13 42.3 0.3 . 1 . . . . . 6 LYS CE . 27045 2 24 . 2 . 1 7 7 LEU CA C 13 57.9 0.3 . 1 . . . . . 7 LEU CA . 27045 2 25 . 2 . 1 7 7 LEU CB C 13 41.7 0.3 . 1 . . . . . 7 LEU CB . 27045 2 26 . 2 . 1 7 7 LEU CG C 13 26.9 0.3 . 1 . . . . . 7 LEU CG . 27045 2 27 . 2 . 1 7 7 LEU CD1 C 13 23.7 0.3 . 2 . . . . . 7 LEU CD . 27045 2 28 . 2 . 1 7 7 LEU CD2 C 13 23.7 0.3 . 2 . . . . . 7 LEU CD . 27045 2 29 . 2 . 1 10 10 ALA CA C 13 55.0 0.3 . 1 . . . . . 10 ALA CA . 27045 2 30 . 2 . 1 10 10 ALA CB C 13 18.2 0.3 . 1 . . . . . 10 ALA CB . 27045 2 31 . 2 . 1 19 19 GLN C C 13 174.1 0.3 . 1 . . . . . 19 GLN CO . 27045 2 32 . 2 . 1 19 19 GLN CA C 13 53.9 0.3 . 1 . . . . . 19 GLN CA . 27045 2 33 . 2 . 1 19 19 GLN CB C 13 31.7 0.3 . 1 . . . . . 19 GLN CB . 27045 2 34 . 2 . 1 19 19 GLN CG C 13 30.2 0.3 . 1 . . . . . 19 GLN CG . 27045 2 35 . 2 . 1 19 19 GLN CD C 13 177.6 0.3 . 1 . . . . . 19 GLN CD . 27045 2 36 . 2 . 1 19 19 GLN N N 15 116.9 0.3 . 1 . . . . . 19 GLN N . 27045 2 37 . 2 . 1 19 19 GLN NE2 N 15 105.7 0.3 . 1 . . . . . 19 GLN NE2 . 27045 2 38 . 2 . 1 40 40 GLN CG C 13 33.9 0.3 . 1 . . . . . 40 GLN CG . 27045 2 39 . 2 . 1 40 40 GLN CD C 13 180.3 0.3 . 1 . . . . . 40 GLN CD . 27045 2 40 . 2 . 1 43 43 GLN C C 13 175.9 0.3 . 1 . . . . . 43 GLN CO . 27045 2 41 . 2 . 1 43 43 GLN CA C 13 56.1 0.3 . 1 . . . . . 43 GLN CA . 27045 2 42 . 2 . 1 43 43 GLN CB C 13 34.2 0.3 . 1 . . . . . 43 GLN CB . 27045 2 43 . 2 . 1 43 43 GLN CG C 13 34.2 0.3 . 1 . . . . . 43 GLN CG . 27045 2 44 . 2 . 1 43 43 GLN CD C 13 178.6 0.3 . 1 . . . . . 43 GLN CD . 27045 2 45 . 2 . 1 43 43 GLN N N 15 119.4 0.3 . 1 . . . . . 43 GLN N . 27045 2 46 . 2 . 1 43 43 GLN NE2 N 15 108.3 0.3 . 1 . . . . . 43 GLN NE2 . 27045 2 47 . 2 . 1 63 63 PRO CA C 13 61.2 0.3 . 1 . . . . . 63 PRO CA . 27045 2 48 . 2 . 1 63 63 PRO CB C 13 30.7 0.3 . 1 . . . . . 63 PRO CB . 27045 2 49 . 2 . 1 63 63 PRO CG C 13 27.4 0.3 . 1 . . . . . 63 PRO CG . 27045 2 50 . 2 . 1 63 63 PRO CD C 13 50.2 0.3 . 1 . . . . . 63 PRO CD . 27045 2 51 . 2 . 1 75 75 PRO C C 13 177.0 0.3 . 1 . . . . . 75 PRO CO . 27045 2 52 . 2 . 1 75 75 PRO CA C 13 63.0 0.3 . 1 . . . . . 75 PRO CA . 27045 2 53 . 2 . 1 75 75 PRO CB C 13 32.1 0.3 . 1 . . . . . 75 PRO CB . 27045 2 54 . 2 . 1 75 75 PRO CG C 13 27.5 0.3 . 1 . . . . . 75 PRO CG . 27045 2 55 . 2 . 1 75 75 PRO CD C 13 50.3 0.3 . 1 . . . . . 75 PRO CD . 27045 2 56 . 2 . 1 103 103 VAL CA C 13 61.8 0.3 . 1 . . . . . 103 VAL CA . 27045 2 57 . 2 . 1 103 103 VAL CB C 13 33.0 0.3 . 1 . . . . . 103 VAL CB . 27045 2 58 . 2 . 1 105 105 GLU C C 13 175.1 0.3 . 1 . . . . . 105 GLU CO . 27045 2 59 . 2 . 1 105 105 GLU CA C 13 56.2 0.3 . 1 . . . . . 105 GLU CA . 27045 2 60 . 2 . 1 105 105 GLU CB C 13 30.6 0.3 . 1 . . . . . 105 GLU CB . 27045 2 61 . 2 . 1 105 105 GLU CG C 13 36.4 0.3 . 1 . . . . . 105 GLU CG . 27045 2 62 . 2 . 1 105 105 GLU CD C 13 184.1 0.3 . 1 . . . . . 105 GLU CD . 27045 2 63 . 2 . 1 106 106 GLU CA C 13 56.0 0.3 . 1 . . . . . 106 GLU CA . 27045 2 64 . 2 . 1 106 106 GLU CB C 13 29.8 0.3 . 1 . . . . . 106 GLU CB . 27045 2 65 . 2 . 1 106 106 GLU CG C 13 36.1 0.3 . 1 . . . . . 106 GLU CG . 27045 2 66 . 2 . 1 106 106 GLU CD C 13 184.1 0.3 . 1 . . . . . 106 GLU CD . 27045 2 67 . 2 . 1 110 110 ARG CB C 13 30.3 0.3 . 1 . . . . . 110 ARG CB . 27045 2 68 . 2 . 1 110 110 ARG CG C 13 27.0 0.3 . 1 . . . . . 110 ARG CG . 27045 2 69 . 2 . 1 110 110 ARG CD C 13 43.0 0.3 . 1 . . . . . 110 ARG CD . 27045 2 stop_ save_