data_54026 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 54026 _Entry.Title ; Backbone and side chain chemical shift assignments of Bacillus subtilis NusB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2026-09-18 _Entry.Accession_date 2026-09-18 _Entry.Last_release_date 2026-09-18 _Entry.Original_release_date 2026-09-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Reid Peterson . E. . 0009-0000-7107-7097 54026 2 Thao Tran . N.P. . . 54026 3 Swathi Sevugan . A. . . 54026 4 Wade Winkler . C. . . 54026 5 David Fushman . . . 0000-0002-6634-8056 54026 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of Chemistry and Biochemistry' . 54026 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 54026 spectral_peak_list 4 54026 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 256 54026 '15N chemical shifts' 82 54026 '1H chemical shifts' 419 54026 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-10-17 . original BMRB . 54026 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 54027 'Backbone and side chain chemical shift assignments of C-terminal domain of Bacillus subtilis NusG' 54026 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 54026 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The core interaction network of transcription elongation factors is broadly maintained across diverse bacteria ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev mBio _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . 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 Thao Tran . N.P. . . 54026 1 2 Reid Peterson . E. . . 54026 1 3 Xiaofang Jiang . . . . 54026 1 4 Swathi Sevugan . A. . . 54026 1 5 Sandeepani Ranaweera . A. . . 54026 1 6 Paul Babitzke . A. . . 54026 1 7 David Fushman . . . . 54026 1 8 Wade Winkler . C. . . 54026 1 stop_ save_ save_citations_2 _Citation.Sf_category citations _Citation.Sf_framecode citations_2 _Citation.Entry_ID 54026 _Citation.ID 2 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone resonance assignment of Bacillus subtilis transcription elongation factor NusB ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Biomolecular NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . 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 Reid Peterson . E. . . 54026 2 2 Thao Tran . N.P. . . 54026 2 3 Swathi Sevugan . A. . . 54026 2 4 Wade Winkler . C. . . 54026 2 5 David Fushman . . . . 54026 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 54026 _Assembly.ID 1 _Assembly.Name 'Bacillus subtilis NusB monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 14951.94 _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 'Bacillus subtilis NusB' 1 $entity_1 . . yes native no no . . . 54026 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes UNP P54520 . . . . . . 54026 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 54026 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKRRTAREKALQALFQIDVS DIAVNEAIEHALDEEKTDPF FEQLVHGVLEHQDQLDEMIS KHLVNWKLDRIANVDRAILR LAAYEMAYAEDIPVNVSMNE AIELAKRFGDDKATKFVNGV LSNIKSDIEQS ; _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 131 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . 54026 1 2 . LYS . 54026 1 3 . ARG . 54026 1 4 . ARG . 54026 1 5 . THR . 54026 1 6 . ALA . 54026 1 7 . ARG . 54026 1 8 . GLU . 54026 1 9 . LYS . 54026 1 10 . ALA . 54026 1 11 . LEU . 54026 1 12 . GLN . 54026 1 13 . ALA . 54026 1 14 . LEU . 54026 1 15 . PHE . 54026 1 16 . GLN . 54026 1 17 . ILE . 54026 1 18 . ASP . 54026 1 19 . VAL . 54026 1 20 . SER . 54026 1 21 . ASP . 54026 1 22 . ILE . 54026 1 23 . ALA . 54026 1 24 . VAL . 54026 1 25 . ASN . 54026 1 26 . GLU . 54026 1 27 . ALA . 54026 1 28 . ILE . 54026 1 29 . GLU . 54026 1 30 . HIS . 54026 1 31 . ALA . 54026 1 32 . LEU . 54026 1 33 . ASP . 54026 1 34 . GLU . 54026 1 35 . GLU . 54026 1 36 . LYS . 54026 1 37 . THR . 54026 1 38 . ASP . 54026 1 39 . PRO . 54026 1 40 . PHE . 54026 1 41 . PHE . 54026 1 42 . GLU . 54026 1 43 . GLN . 54026 1 44 . LEU . 54026 1 45 . VAL . 54026 1 46 . HIS . 54026 1 47 . GLY . 54026 1 48 . VAL . 54026 1 49 . LEU . 54026 1 50 . GLU . 54026 1 51 . HIS . 54026 1 52 . GLN . 54026 1 53 . ASP . 54026 1 54 . GLN . 54026 1 55 . LEU . 54026 1 56 . ASP . 54026 1 57 . GLU . 54026 1 58 . MET . 54026 1 59 . ILE . 54026 1 60 . SER . 54026 1 61 . LYS . 54026 1 62 . HIS . 54026 1 63 . LEU . 54026 1 64 . VAL . 54026 1 65 . ASN . 54026 1 66 . TRP . 54026 1 67 . LYS . 54026 1 68 . LEU . 54026 1 69 . ASP . 54026 1 70 . ARG . 54026 1 71 . ILE . 54026 1 72 . ALA . 54026 1 73 . ASN . 54026 1 74 . VAL . 54026 1 75 . ASP . 54026 1 76 . ARG . 54026 1 77 . ALA . 54026 1 78 . ILE . 54026 1 79 . LEU . 54026 1 80 . ARG . 54026 1 81 . LEU . 54026 1 82 . ALA . 54026 1 83 . ALA . 54026 1 84 . TYR . 54026 1 85 . GLU . 54026 1 86 . MET . 54026 1 87 . ALA . 54026 1 88 . TYR . 54026 1 89 . ALA . 54026 1 90 . GLU . 54026 1 91 . ASP . 54026 1 92 . ILE . 54026 1 93 . PRO . 54026 1 94 . VAL . 54026 1 95 . ASN . 54026 1 96 . VAL . 54026 1 97 . SER . 54026 1 98 . MET . 54026 1 99 . ASN . 54026 1 100 . GLU . 54026 1 101 . ALA . 54026 1 102 . ILE . 54026 1 103 . GLU . 54026 1 104 . LEU . 54026 1 105 . ALA . 54026 1 106 . LYS . 54026 1 107 . ARG . 54026 1 108 . PHE . 54026 1 109 . GLY . 54026 1 110 . ASP . 54026 1 111 . ASP . 54026 1 112 . LYS . 54026 1 113 . ALA . 54026 1 114 . THR . 54026 1 115 . LYS . 54026 1 116 . PHE . 54026 1 117 . VAL . 54026 1 118 . ASN . 54026 1 119 . GLY . 54026 1 120 . VAL . 54026 1 121 . LEU . 54026 1 122 . SER . 54026 1 123 . ASN . 54026 1 124 . ILE . 54026 1 125 . LYS . 54026 1 126 . SER . 54026 1 127 . ASP . 54026 1 128 . ILE . 54026 1 129 . GLU . 54026 1 130 . GLN . 54026 1 131 . SER . 54026 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 54026 1 . LYS 2 2 54026 1 . ARG 3 3 54026 1 . ARG 4 4 54026 1 . THR 5 5 54026 1 . ALA 6 6 54026 1 . ARG 7 7 54026 1 . GLU 8 8 54026 1 . LYS 9 9 54026 1 . ALA 10 10 54026 1 . LEU 11 11 54026 1 . GLN 12 12 54026 1 . ALA 13 13 54026 1 . LEU 14 14 54026 1 . PHE 15 15 54026 1 . GLN 16 16 54026 1 . ILE 17 17 54026 1 . ASP 18 18 54026 1 . VAL 19 19 54026 1 . SER 20 20 54026 1 . ASP 21 21 54026 1 . ILE 22 22 54026 1 . ALA 23 23 54026 1 . VAL 24 24 54026 1 . ASN 25 25 54026 1 . GLU 26 26 54026 1 . ALA 27 27 54026 1 . ILE 28 28 54026 1 . GLU 29 29 54026 1 . HIS 30 30 54026 1 . ALA 31 31 54026 1 . LEU 32 32 54026 1 . ASP 33 33 54026 1 . GLU 34 34 54026 1 . GLU 35 35 54026 1 . LYS 36 36 54026 1 . THR 37 37 54026 1 . ASP 38 38 54026 1 . PRO 39 39 54026 1 . PHE 40 40 54026 1 . PHE 41 41 54026 1 . GLU 42 42 54026 1 . GLN 43 43 54026 1 . LEU 44 44 54026 1 . VAL 45 45 54026 1 . HIS 46 46 54026 1 . GLY 47 47 54026 1 . VAL 48 48 54026 1 . LEU 49 49 54026 1 . GLU 50 50 54026 1 . HIS 51 51 54026 1 . GLN 52 52 54026 1 . ASP 53 53 54026 1 . GLN 54 54 54026 1 . LEU 55 55 54026 1 . ASP 56 56 54026 1 . GLU 57 57 54026 1 . MET 58 58 54026 1 . ILE 59 59 54026 1 . SER 60 60 54026 1 . LYS 61 61 54026 1 . HIS 62 62 54026 1 . LEU 63 63 54026 1 . VAL 64 64 54026 1 . ASN 65 65 54026 1 . TRP 66 66 54026 1 . LYS 67 67 54026 1 . LEU 68 68 54026 1 . ASP 69 69 54026 1 . ARG 70 70 54026 1 . ILE 71 71 54026 1 . ALA 72 72 54026 1 . ASN 73 73 54026 1 . VAL 74 74 54026 1 . ASP 75 75 54026 1 . ARG 76 76 54026 1 . ALA 77 77 54026 1 . ILE 78 78 54026 1 . LEU 79 79 54026 1 . ARG 80 80 54026 1 . LEU 81 81 54026 1 . ALA 82 82 54026 1 . ALA 83 83 54026 1 . TYR 84 84 54026 1 . GLU 85 85 54026 1 . MET 86 86 54026 1 . ALA 87 87 54026 1 . TYR 88 88 54026 1 . ALA 89 89 54026 1 . GLU 90 90 54026 1 . ASP 91 91 54026 1 . ILE 92 92 54026 1 . PRO 93 93 54026 1 . VAL 94 94 54026 1 . ASN 95 95 54026 1 . VAL 96 96 54026 1 . SER 97 97 54026 1 . MET 98 98 54026 1 . ASN 99 99 54026 1 . GLU 100 100 54026 1 . ALA 101 101 54026 1 . ILE 102 102 54026 1 . GLU 103 103 54026 1 . LEU 104 104 54026 1 . ALA 105 105 54026 1 . LYS 106 106 54026 1 . ARG 107 107 54026 1 . PHE 108 108 54026 1 . GLY 109 109 54026 1 . ASP 110 110 54026 1 . ASP 111 111 54026 1 . LYS 112 112 54026 1 . ALA 113 113 54026 1 . THR 114 114 54026 1 . LYS 115 115 54026 1 . PHE 116 116 54026 1 . VAL 117 117 54026 1 . ASN 118 118 54026 1 . GLY 119 119 54026 1 . VAL 120 120 54026 1 . LEU 121 121 54026 1 . SER 122 122 54026 1 . ASN 123 123 54026 1 . ILE 124 124 54026 1 . LYS 125 125 54026 1 . SER 126 126 54026 1 . ASP 127 127 54026 1 . ILE 128 128 54026 1 . GLU 129 129 54026 1 . GLN 130 130 54026 1 . SER 131 131 54026 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 54026 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . 54026 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 54026 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . 'T7 express' . . . 54026 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 54026 _Sample.ID 1 _Sample.Name '15N Bacillus subtilis NusB' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92.5% H2O/7.5% 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 'Bacillus subtilis NusB' '[U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 54026 1 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 54026 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 54026 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 54026 1 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 54026 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 54026 _Sample.ID 2 _Sample.Name '15N 13C Bacillus subtilis NusB' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92.5% H2O/7.5% 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 'Bacillus subtilis NusB' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 250 . . uM . . . . 54026 2 2 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 54026 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 54026 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 54026 2 5 DSS 'natural abundance' . . . . . . 100 . . uM . . . . 54026 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 54026 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Tris buffer pH8 at 296K' _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' 0.1 . M 54026 1 pH 8 . pH 54026 1 pressure 1 . atm 54026 1 temperature 296 . K 54026 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 54026 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 54026 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 54026 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 54026 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 54026 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 54026 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 54026 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details 'Equipped with cryoprobes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 54026 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HMQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54026 1 2 '3D HNCACB' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54026 1 3 '3D H(CCO)NH' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54026 1 4 '3D C(CO)NH' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 54026 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 54026 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Backbone and side chain chemical shifts of Bacillus subtilis NusB' _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 water protons . . . . ppm 4.7 internal indirect 0.251449530 . . . 'Bruker Correction' 2.64 54026 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 54026 1 N 15 water protons . . . . ppm 4.7 internal indirect 0.1013291 . . . . . 54026 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 54026 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'BsNusB Assigned Chemical Shifts' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HMQC' . . . 54026 1 2 '3D HNCACB' . . . 54026 1 3 '3D H(CCO)NH' . . . 54026 1 4 '3D C(CO)NH' . . . 54026 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54026 1 2 $software_2 . . 54026 1 3 $software_3 . . 54026 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 11 11 LEU HA H 1 3.675 1 . 1 . . . . . 11 LEU HA . 54026 1 2 . 1 . 1 11 11 LEU HB2 H 1 1.695 1 . 1 . . . . . 11 LEU HB2 . 54026 1 3 . 1 . 1 11 11 LEU HB3 H 1 1.461 1 . 1 . . . . . 11 LEU HB3 . 54026 1 4 . 1 . 1 11 11 LEU HG H 1 1.278 1 . 1 . . . . . 11 LEU HG . 54026 1 5 . 1 . 1 11 11 LEU HD11 H 1 0.503 1 . 1 . . . . . 11 LEU QD1 . 54026 1 6 . 1 . 1 11 11 LEU HD12 H 1 0.503 1 . 1 . . . . . 11 LEU QD1 . 54026 1 7 . 1 . 1 11 11 LEU HD13 H 1 0.503 1 . 1 . . . . . 11 LEU QD1 . 54026 1 8 . 1 . 1 11 11 LEU CA C 13 58.475 1 . 1 . . . . . 11 LEU CA . 54026 1 9 . 1 . 1 11 11 LEU CB C 13 41.123 1 . 1 . . . . . 11 LEU CB . 54026 1 10 . 1 . 1 11 11 LEU CG C 13 25.682 1 . 1 . . . . . 11 LEU CG . 54026 1 11 . 1 . 1 12 12 GLN H H 1 7.376 1 . 1 . . . . . 12 GLN HN . 54026 1 12 . 1 . 1 12 12 GLN HA H 1 3.767 1 . 1 . . . . . 12 GLN HA . 54026 1 13 . 1 . 1 12 12 GLN HB2 H 1 2.085 1 . 1 . . . . . 12 GLN HB2 . 54026 1 14 . 1 . 1 12 12 GLN HG2 H 1 2.299 1 . 1 . . . . . 12 GLN HG2 . 54026 1 15 . 1 . 1 12 12 GLN CA C 13 59.018 1 . 1 . . . . . 12 GLN CA . 54026 1 16 . 1 . 1 12 12 GLN CB C 13 28.128 1 . 1 . . . . . 12 GLN CB . 54026 1 17 . 1 . 1 12 12 GLN CG C 13 33.803 1 . 1 . . . . . 12 GLN CG . 54026 1 18 . 1 . 1 12 12 GLN N N 15 116.002 1 . 1 . . . . . 12 GLN N . 54026 1 19 . 1 . 1 13 13 ALA H H 1 8.083 1 . 1 . . . . . 13 ALA HN . 54026 1 20 . 1 . 1 13 13 ALA HA H 1 4.08 1 . 1 . . . . . 13 ALA HA . 54026 1 21 . 1 . 1 13 13 ALA HB1 H 1 1.295 1 . 1 . . . . . 13 ALA HB# . 54026 1 22 . 1 . 1 13 13 ALA HB2 H 1 1.295 1 . 1 . . . . . 13 ALA HB# . 54026 1 23 . 1 . 1 13 13 ALA HB3 H 1 1.295 1 . 1 . . . . . 13 ALA HB# . 54026 1 24 . 1 . 1 13 13 ALA CA C 13 55.352 1 . 1 . . . . . 13 ALA CA . 54026 1 25 . 1 . 1 13 13 ALA CB C 13 17.861 1 . 1 . . . . . 13 ALA CB . 54026 1 26 . 1 . 1 13 13 ALA N N 15 121.225 1 . 1 . . . . . 13 ALA N . 54026 1 27 . 1 . 1 14 14 LEU H H 1 8.531 1 . 1 . . . . . 14 LEU HN . 54026 1 28 . 1 . 1 14 14 LEU HA H 1 3.796 1 . 1 . . . . . 14 LEU HA . 54026 1 29 . 1 . 1 14 14 LEU HB2 H 1 1.771 1 . 1 . . . . . 14 LEU HB2 . 54026 1 30 . 1 . 1 14 14 LEU HG H 1 1.198 1 . 1 . . . . . 14 LEU HG . 54026 1 31 . 1 . 1 14 14 LEU HD11 H 1 0.655 1 . 1 . . . . . 14 LEU QD1 . 54026 1 32 . 1 . 1 14 14 LEU HD12 H 1 0.655 1 . 1 . . . . . 14 LEU QD1 . 54026 1 33 . 1 . 1 14 14 LEU HD13 H 1 0.655 1 . 1 . . . . . 14 LEU QD1 . 54026 1 34 . 1 . 1 14 14 LEU CA C 13 57.892 1 . 1 . . . . . 14 LEU CA . 54026 1 35 . 1 . 1 14 14 LEU CB C 13 41.45 1 . 1 . . . . . 14 LEU CB . 54026 1 36 . 1 . 1 14 14 LEU CG C 13 27.443 1 . 1 . . . . . 14 LEU CG . 54026 1 37 . 1 . 1 14 14 LEU CD1 C 13 26.346 1 . 1 . . . . . 14 LEU CD1 . 54026 1 38 . 1 . 1 14 14 LEU CD2 C 13 22.932 1 . 1 . . . . . 14 LEU CD2 . 54026 1 39 . 1 . 1 14 14 LEU N N 15 117.007 1 . 1 . . . . . 14 LEU N . 54026 1 40 . 1 . 1 15 15 PHE H H 1 8.195 1 . 1 . . . . . 15 PHE HN . 54026 1 41 . 1 . 1 15 15 PHE CA C 13 62.673 1 . 1 . . . . . 15 PHE CA . 54026 1 42 . 1 . 1 15 15 PHE CB C 13 40.997 1 . 1 . . . . . 15 PHE CB . 54026 1 43 . 1 . 1 15 15 PHE N N 15 114.288 1 . 1 . . . . . 15 PHE N . 54026 1 44 . 1 . 1 18 18 ASP HA H 1 3.667 1 . 1 . . . . . 18 ASP HA . 54026 1 45 . 1 . 1 18 18 ASP HB2 H 1 2.899 1 . 1 . . . . . 18 ASP HB2 . 54026 1 46 . 1 . 1 18 18 ASP HB3 H 1 2.758 1 . 1 . . . . . 18 ASP HB3 . 54026 1 47 . 1 . 1 19 19 VAL H H 1 8.053 1 . 1 . . . . . 19 VAL HN . 54026 1 48 . 1 . 1 19 19 VAL HA H 1 3.898 1 . 1 . . . . . 19 VAL HA . 54026 1 49 . 1 . 1 19 19 VAL HB H 1 1.845 1 . 1 . . . . . 19 VAL HB . 54026 1 50 . 1 . 1 19 19 VAL HG11 H 1 0.54 1 . 1 . . . . . 19 VAL QG1 . 54026 1 51 . 1 . 1 19 19 VAL HG12 H 1 0.54 1 . 1 . . . . . 19 VAL QG1 . 54026 1 52 . 1 . 1 19 19 VAL HG13 H 1 0.54 1 . 1 . . . . . 19 VAL QG1 . 54026 1 53 . 1 . 1 19 19 VAL HG21 H 1 0.438 1 . 1 . . . . . 19 VAL QG2 . 54026 1 54 . 1 . 1 19 19 VAL HG22 H 1 0.438 1 . 1 . . . . . 19 VAL QG2 . 54026 1 55 . 1 . 1 19 19 VAL HG23 H 1 0.438 1 . 1 . . . . . 19 VAL QG2 . 54026 1 56 . 1 . 1 19 19 VAL CA C 13 63.778 1 . 1 . . . . . 19 VAL CA . 54026 1 57 . 1 . 1 19 19 VAL CB C 13 32.61 1 . 1 . . . . . 19 VAL CB . 54026 1 58 . 1 . 1 19 19 VAL CG1 C 13 20.81 1 . 1 . . . . . 19 VAL CG1 . 54026 1 59 . 1 . 1 19 19 VAL CG2 C 13 20.275 1 . 1 . . . . . 19 VAL CG2 . 54026 1 60 . 1 . 1 19 19 VAL N N 15 118.473 1 . 1 . . . . . 19 VAL N . 54026 1 61 . 1 . 1 20 20 SER H H 1 7.728 1 . 1 . . . . . 20 SER HN . 54026 1 62 . 1 . 1 20 20 SER CA C 13 57.924 1 . 1 . . . . . 20 SER CA . 54026 1 63 . 1 . 1 20 20 SER CB C 13 65.657 1 . 1 . . . . . 20 SER CB . 54026 1 64 . 1 . 1 20 20 SER N N 15 115.356 1 . 1 . . . . . 20 SER N . 54026 1 65 . 1 . 1 21 21 ASP HB2 H 1 2.81 1 . 1 . . . . . 21 ASP HB2 . 54026 1 66 . 1 . 1 21 21 ASP HB3 H 1 2.475 1 . 1 . . . . . 21 ASP HB3 . 54026 1 67 . 1 . 1 21 21 ASP CA C 13 54.619 1 . 1 . . . . . 21 ASP CA . 54026 1 68 . 1 . 1 21 21 ASP CB C 13 39.883 1 . 1 . . . . . 21 ASP CB . 54026 1 69 . 1 . 1 22 22 ILE H H 1 6.971 1 . 1 . . . . . 22 ILE HN . 54026 1 70 . 1 . 1 22 22 ILE HA H 1 4.058 1 . 1 . . . . . 22 ILE HA . 54026 1 71 . 1 . 1 22 22 ILE HB H 1 1.632 1 . 1 . . . . . 22 ILE HB . 54026 1 72 . 1 . 1 22 22 ILE HG12 H 1 1.316 1 . 1 . . . . . 22 ILE HG12 . 54026 1 73 . 1 . 1 22 22 ILE HG13 H 1 1.062 1 . 1 . . . . . 22 ILE HG13 . 54026 1 74 . 1 . 1 22 22 ILE HD11 H 1 0.729 1 . 1 . . . . . 22 ILE QD1 . 54026 1 75 . 1 . 1 22 22 ILE HD12 H 1 0.729 1 . 1 . . . . . 22 ILE QD1 . 54026 1 76 . 1 . 1 22 22 ILE HD13 H 1 0.729 1 . 1 . . . . . 22 ILE QD1 . 54026 1 77 . 1 . 1 22 22 ILE CA C 13 60.47 1 . 1 . . . . . 22 ILE CA . 54026 1 78 . 1 . 1 22 22 ILE CB C 13 39.184 1 . 1 . . . . . 22 ILE CB . 54026 1 79 . 1 . 1 22 22 ILE CG1 C 13 27.346 1 . 1 . . . . . 22 ILE CG1 . 54026 1 80 . 1 . 1 22 22 ILE CG2 C 13 17.432 1 . 1 . . . . . 22 ILE CG2 . 54026 1 81 . 1 . 1 22 22 ILE CD1 C 13 12.974 1 . 1 . . . . . 22 ILE CD1 . 54026 1 82 . 1 . 1 22 22 ILE N N 15 117.382 1 . 1 . . . . . 22 ILE N . 54026 1 83 . 1 . 1 23 23 ALA H H 1 8.24 1 . 1 . . . . . 23 ALA HN . 54026 1 84 . 1 . 1 23 23 ALA HA H 1 4.237 1 . 1 . . . . . 23 ALA HA . 54026 1 85 . 1 . 1 23 23 ALA HB1 H 1 1.426 1 . 1 . . . . . 23 ALA HB# . 54026 1 86 . 1 . 1 23 23 ALA HB2 H 1 1.426 1 . 1 . . . . . 23 ALA HB# . 54026 1 87 . 1 . 1 23 23 ALA HB3 H 1 1.426 1 . 1 . . . . . 23 ALA HB# . 54026 1 88 . 1 . 1 23 23 ALA CA C 13 52.127 1 . 1 . . . . . 23 ALA CA . 54026 1 89 . 1 . 1 23 23 ALA CB C 13 19.38 1 . 1 . . . . . 23 ALA CB . 54026 1 90 . 1 . 1 23 23 ALA N N 15 126.45 1 . 1 . . . . . 23 ALA N . 54026 1 91 . 1 . 1 24 24 VAL H H 1 8.43 1 . 1 . . . . . 24 VAL HN . 54026 1 92 . 1 . 1 24 24 VAL HA H 1 3.402 1 . 1 . . . . . 24 VAL HA . 54026 1 93 . 1 . 1 24 24 VAL HB H 1 1.855 1 . 1 . . . . . 24 VAL HB . 54026 1 94 . 1 . 1 24 24 VAL HG11 H 1 0.847 1 . 1 . . . . . 24 VAL QG1 . 54026 1 95 . 1 . 1 24 24 VAL HG12 H 1 0.847 1 . 1 . . . . . 24 VAL QG1 . 54026 1 96 . 1 . 1 24 24 VAL HG13 H 1 0.847 1 . 1 . . . . . 24 VAL QG1 . 54026 1 97 . 1 . 1 24 24 VAL CA C 13 66.538 1 . 1 . . . . . 24 VAL CA . 54026 1 98 . 1 . 1 24 24 VAL CB C 13 31.406 1 . 1 . . . . . 24 VAL CB . 54026 1 99 . 1 . 1 24 24 VAL N N 15 121.826 1 . 1 . . . . . 24 VAL N . 54026 1 100 . 1 . 1 25 25 ASN H H 1 8.481 1 . 1 . . . . . 25 ASN HN . 54026 1 101 . 1 . 1 25 25 ASN HA H 1 4.313 1 . 1 . . . . . 25 ASN HA . 54026 1 102 . 1 . 1 25 25 ASN HB2 H 1 2.696 1 . 1 . . . . . 25 ASN HB2 . 54026 1 103 . 1 . 1 25 25 ASN CA C 13 56.514 1 . 1 . . . . . 25 ASN CA . 54026 1 104 . 1 . 1 25 25 ASN CB C 13 37.13 1 . 1 . . . . . 25 ASN CB . 54026 1 105 . 1 . 1 25 25 ASN N N 15 115.02 1 . 1 . . . . . 25 ASN N . 54026 1 106 . 1 . 1 26 26 GLU H H 1 7.029 1 . 1 . . . . . 26 GLU HN . 54026 1 107 . 1 . 1 26 26 GLU HA H 1 4.014 1 . 1 . . . . . 26 GLU HA . 54026 1 108 . 1 . 1 26 26 GLU HB2 H 1 1.918 1 . 1 . . . . . 26 GLU HB2 . 54026 1 109 . 1 . 1 26 26 GLU HG2 H 1 2.151 1 . 1 . . . . . 26 GLU HG2 . 54026 1 110 . 1 . 1 26 26 GLU CA C 13 58.6 1 . 1 . . . . . 26 GLU CA . 54026 1 111 . 1 . 1 26 26 GLU CB C 13 29.415 1 . 1 . . . . . 26 GLU CB . 54026 1 112 . 1 . 1 26 26 GLU CG C 13 36.813 1 . 1 . . . . . 26 GLU CG . 54026 1 113 . 1 . 1 26 26 GLU N N 15 120.249 1 . 1 . . . . . 26 GLU N . 54026 1 114 . 1 . 1 27 27 ALA H H 1 8.142 1 . 1 . . . . . 27 ALA HN . 54026 1 115 . 1 . 1 27 27 ALA CA C 13 55.071 1 . 1 . . . . . 27 ALA CA . 54026 1 116 . 1 . 1 27 27 ALA CB C 13 18.492 1 . 1 . . . . . 27 ALA CB . 54026 1 117 . 1 . 1 27 27 ALA N N 15 123.402 1 . 1 . . . . . 27 ALA N . 54026 1 118 . 1 . 1 42 42 GLU HA H 1 4.035 1 . 1 . . . . . 42 GLU HA . 54026 1 119 . 1 . 1 42 42 GLU HB2 H 1 2.139 1 . 1 . . . . . 42 GLU HB2 . 54026 1 120 . 1 . 1 42 42 GLU HB3 H 1 1.934 1 . 1 . . . . . 42 GLU HB3 . 54026 1 121 . 1 . 1 42 42 GLU HG3 H 1 2.453 1 . 1 . . . . . 42 GLU HG3 . 54026 1 122 . 1 . 1 42 42 GLU CA C 13 60.326 1 . 1 . . . . . 42 GLU CA . 54026 1 123 . 1 . 1 42 42 GLU CB C 13 29.73 1 . 1 . . . . . 42 GLU CB . 54026 1 124 . 1 . 1 42 42 GLU CG C 13 37.602 1 . 1 . . . . . 42 GLU CG . 54026 1 125 . 1 . 1 43 43 GLN H H 1 7.921 1 . 1 . . . . . 43 GLN HN . 54026 1 126 . 1 . 1 43 43 GLN HA H 1 3.833 1 . 1 . . . . . 43 GLN HA . 54026 1 127 . 1 . 1 43 43 GLN HB2 H 1 2.336 1 . 1 . . . . . 43 GLN HB2 . 54026 1 128 . 1 . 1 43 43 GLN HG2 H 1 2.546 1 . 1 . . . . . 43 GLN HG2 . 54026 1 129 . 1 . 1 43 43 GLN CA C 13 58.583 1 . 1 . . . . . 43 GLN CA . 54026 1 130 . 1 . 1 43 43 GLN CB C 13 27.874 1 . 1 . . . . . 43 GLN CB . 54026 1 131 . 1 . 1 43 43 GLN N N 15 118.116 1 . 1 . . . . . 43 GLN N . 54026 1 132 . 1 . 1 44 44 LEU H H 1 7.582 1 . 1 . . . . . 44 LEU HN . 54026 1 133 . 1 . 1 44 44 LEU HA H 1 3.531 1 . 1 . . . . . 44 LEU HA . 54026 1 134 . 1 . 1 44 44 LEU HB2 H 1 1.548 1 . 1 . . . . . 44 LEU HB2 . 54026 1 135 . 1 . 1 44 44 LEU HD11 H 1 0.829 1 . 1 . . . . . 44 LEU QD1 . 54026 1 136 . 1 . 1 44 44 LEU HD12 H 1 0.829 1 . 1 . . . . . 44 LEU QD1 . 54026 1 137 . 1 . 1 44 44 LEU HD13 H 1 0.829 1 . 1 . . . . . 44 LEU QD1 . 54026 1 138 . 1 . 1 44 44 LEU HD21 H 1 0.648 1 . 1 . . . . . 44 LEU QD2 . 54026 1 139 . 1 . 1 44 44 LEU HD22 H 1 0.648 1 . 1 . . . . . 44 LEU QD2 . 54026 1 140 . 1 . 1 44 44 LEU HD23 H 1 0.648 1 . 1 . . . . . 44 LEU QD2 . 54026 1 141 . 1 . 1 44 44 LEU CA C 13 57.676 1 . 1 . . . . . 44 LEU CA . 54026 1 142 . 1 . 1 44 44 LEU CB C 13 42.465 1 . 1 . . . . . 44 LEU CB . 54026 1 143 . 1 . 1 44 44 LEU CG C 13 26.378 1 . 1 . . . . . 44 LEU CG . 54026 1 144 . 1 . 1 44 44 LEU CD1 C 13 25.669 1 . 1 . . . . . 44 LEU CD1 . 54026 1 145 . 1 . 1 44 44 LEU N N 15 118.316 1 . 1 . . . . . 44 LEU N . 54026 1 146 . 1 . 1 45 45 VAL H H 1 7.089 1 . 1 . . . . . 45 VAL HN . 54026 1 147 . 1 . 1 45 45 VAL HA H 1 3.042 1 . 1 . . . . . 45 VAL HA . 54026 1 148 . 1 . 1 45 45 VAL HB H 1 1.091 1 . 1 . . . . . 45 VAL HB . 54026 1 149 . 1 . 1 45 45 VAL HG11 H 1 0.412 1 . 1 . . . . . 45 VAL QG1 . 54026 1 150 . 1 . 1 45 45 VAL HG12 H 1 0.412 1 . 1 . . . . . 45 VAL QG1 . 54026 1 151 . 1 . 1 45 45 VAL HG13 H 1 0.412 1 . 1 . . . . . 45 VAL QG1 . 54026 1 152 . 1 . 1 45 45 VAL HG21 H 1 0.233 1 . 1 . . . . . 45 VAL QG2 . 54026 1 153 . 1 . 1 45 45 VAL HG22 H 1 0.233 1 . 1 . . . . . 45 VAL QG2 . 54026 1 154 . 1 . 1 45 45 VAL HG23 H 1 0.233 1 . 1 . . . . . 45 VAL QG2 . 54026 1 155 . 1 . 1 45 45 VAL CA C 13 66.944 1 . 1 . . . . . 45 VAL CA . 54026 1 156 . 1 . 1 45 45 VAL CB C 13 31.779 1 . 1 . . . . . 45 VAL CB . 54026 1 157 . 1 . 1 45 45 VAL CG1 C 13 23.667 1 . 1 . . . . . 45 VAL CG1 . 54026 1 158 . 1 . 1 45 45 VAL CG2 C 13 20.542 1 . 1 . . . . . 45 VAL CG2 . 54026 1 159 . 1 . 1 45 45 VAL N N 15 115.248 1 . 1 . . . . . 45 VAL N . 54026 1 160 . 1 . 1 46 46 HIS H H 1 7.798 1 . 1 . . . . . 46 HIS HN . 54026 1 161 . 1 . 1 46 46 HIS HA H 1 4 1 . 1 . . . . . 46 HIS HA . 54026 1 162 . 1 . 1 46 46 HIS HB2 H 1 2.806 1 . 1 . . . . . 46 HIS HB2 . 54026 1 163 . 1 . 1 46 46 HIS CA C 13 59.432 1 . 1 . . . . . 46 HIS CA . 54026 1 164 . 1 . 1 46 46 HIS CB C 13 29.814 1 . 1 . . . . . 46 HIS CB . 54026 1 165 . 1 . 1 46 46 HIS N N 15 113.639 1 . 1 . . . . . 46 HIS N . 54026 1 166 . 1 . 1 47 47 GLY H H 1 7.96 1 . 1 . . . . . 47 GLY HN . 54026 1 167 . 1 . 1 47 47 GLY HA2 H 1 3.582 1 . 1 . . . . . 47 GLY HA1 . 54026 1 168 . 1 . 1 47 47 GLY HA3 H 1 3.075 1 . 1 . . . . . 47 GLY HA2 . 54026 1 169 . 1 . 1 47 47 GLY CA C 13 47.062 1 . 1 . . . . . 47 GLY CA . 54026 1 170 . 1 . 1 47 47 GLY N N 15 109.981 1 . 1 . . . . . 47 GLY N . 54026 1 171 . 1 . 1 48 48 VAL H H 1 7.351 1 . 1 . . . . . 48 VAL HN . 54026 1 172 . 1 . 1 48 48 VAL HA H 1 3.204 1 . 1 . . . . . 48 VAL HA . 54026 1 173 . 1 . 1 48 48 VAL HB H 1 1.835 1 . 1 . . . . . 48 VAL HB . 54026 1 174 . 1 . 1 48 48 VAL HG11 H 1 0.697 1 . 1 . . . . . 48 VAL QG1 . 54026 1 175 . 1 . 1 48 48 VAL HG12 H 1 0.697 1 . 1 . . . . . 48 VAL QG1 . 54026 1 176 . 1 . 1 48 48 VAL HG13 H 1 0.697 1 . 1 . . . . . 48 VAL QG1 . 54026 1 177 . 1 . 1 48 48 VAL CA C 13 66.467 1 . 1 . . . . . 48 VAL CA . 54026 1 178 . 1 . 1 48 48 VAL CB C 13 30.7 1 . 1 . . . . . 48 VAL CB . 54026 1 179 . 1 . 1 48 48 VAL CG1 C 13 23.426 1 . 1 . . . . . 48 VAL CG1 . 54026 1 180 . 1 . 1 48 48 VAL CG2 C 13 22.371 1 . 1 . . . . . 48 VAL CG2 . 54026 1 181 . 1 . 1 48 48 VAL N N 15 121.793 1 . 1 . . . . . 48 VAL N . 54026 1 182 . 1 . 1 49 49 LEU H H 1 7.214 1 . 1 . . . . . 49 LEU HN . 54026 1 183 . 1 . 1 49 49 LEU CA C 13 57.836 1 . 1 . . . . . 49 LEU CA . 54026 1 184 . 1 . 1 49 49 LEU CB C 13 41.126 1 . 1 . . . . . 49 LEU CB . 54026 1 185 . 1 . 1 49 49 LEU N N 15 114.679 1 . 1 . . . . . 49 LEU N . 54026 1 186 . 1 . 1 50 50 GLU HA H 1 3.809 1 . 1 . . . . . 50 GLU HA . 54026 1 187 . 1 . 1 50 50 GLU HB2 H 1 1.47 1 . 1 . . . . . 50 GLU HB2 . 54026 1 188 . 1 . 1 50 50 GLU HG2 H 1 1.84 1 . 1 . . . . . 50 GLU HG2 . 54026 1 189 . 1 . 1 50 50 GLU CA C 13 58.737 1 . 1 . . . . . 50 GLU CA . 54026 1 190 . 1 . 1 50 50 GLU CB C 13 29.856 1 . 1 . . . . . 50 GLU CB . 54026 1 191 . 1 . 1 50 50 GLU CG C 13 35.305 1 . 1 . . . . . 50 GLU CG . 54026 1 192 . 1 . 1 51 51 HIS H H 1 7.348 1 . 1 . . . . . 51 HIS HN . 54026 1 193 . 1 . 1 51 51 HIS HA H 1 4.909 1 . 1 . . . . . 51 HIS HA . 54026 1 194 . 1 . 1 51 51 HIS HB2 H 1 3.451 1 . 1 . . . . . 51 HIS HB2 . 54026 1 195 . 1 . 1 51 51 HIS HB3 H 1 2.577 1 . 1 . . . . . 51 HIS HB3 . 54026 1 196 . 1 . 1 51 51 HIS CA C 13 55.808 1 . 1 . . . . . 51 HIS CA . 54026 1 197 . 1 . 1 51 51 HIS CB C 13 29.295 1 . 1 . . . . . 51 HIS CB . 54026 1 198 . 1 . 1 51 51 HIS N N 15 114.194 1 . 1 . . . . . 51 HIS N . 54026 1 199 . 1 . 1 52 52 GLN H H 1 7.222 1 . 1 . . . . . 52 GLN HN . 54026 1 200 . 1 . 1 52 52 GLN HA H 1 3.616 1 . 1 . . . . . 52 GLN HA . 54026 1 201 . 1 . 1 52 52 GLN HB2 H 1 1.843 1 . 1 . . . . . 52 GLN HB2 . 54026 1 202 . 1 . 1 52 52 GLN HG2 H 1 2.494 1 . 1 . . . . . 52 GLN HG2 . 54026 1 203 . 1 . 1 52 52 GLN HG3 H 1 2.39 1 . 1 . . . . . 52 GLN HG3 . 54026 1 204 . 1 . 1 52 52 GLN CA C 13 62.066 1 . 1 . . . . . 52 GLN CA . 54026 1 205 . 1 . 1 52 52 GLN CB C 13 30.444 1 . 1 . . . . . 52 GLN CB . 54026 1 206 . 1 . 1 52 52 GLN CG C 13 34.743 1 . 1 . . . . . 52 GLN CG . 54026 1 207 . 1 . 1 52 52 GLN N N 15 122.906 1 . 1 . . . . . 52 GLN N . 54026 1 208 . 1 . 1 53 53 ASP H H 1 8.574 1 . 1 . . . . . 53 ASP HN . 54026 1 209 . 1 . 1 53 53 ASP HA H 1 4.31 1 . 1 . . . . . 53 ASP HA . 54026 1 210 . 1 . 1 53 53 ASP HB2 H 1 2.659 1 . 1 . . . . . 53 ASP HB2 . 54026 1 211 . 1 . 1 53 53 ASP HB3 H 1 2.549 1 . 1 . . . . . 53 ASP HB3 . 54026 1 212 . 1 . 1 53 53 ASP CA C 13 58.042 1 . 1 . . . . . 53 ASP CA . 54026 1 213 . 1 . 1 53 53 ASP CB C 13 39.639 1 . 1 . . . . . 53 ASP CB . 54026 1 214 . 1 . 1 53 53 ASP N N 15 116.195 1 . 1 . . . . . 53 ASP N . 54026 1 215 . 1 . 1 54 54 GLN H H 1 7.939 1 . 1 . . . . . 54 GLN HN . 54026 1 216 . 1 . 1 54 54 GLN HA H 1 4.149 1 . 1 . . . . . 54 GLN HA . 54026 1 217 . 1 . 1 54 54 GLN HB2 H 1 2.328 1 . 1 . . . . . 54 GLN HB2 . 54026 1 218 . 1 . 1 54 54 GLN HG2 H 1 2.492 1 . 1 . . . . . 54 GLN HG2 . 54026 1 219 . 1 . 1 54 54 GLN CA C 13 59.32 1 . 1 . . . . . 54 GLN CA . 54026 1 220 . 1 . 1 54 54 GLN CB C 13 28.584 1 . 1 . . . . . 54 GLN CB . 54026 1 221 . 1 . 1 54 54 GLN CG C 13 34.701 1 . 1 . . . . . 54 GLN CG . 54026 1 222 . 1 . 1 54 54 GLN N N 15 120.669 1 . 1 . . . . . 54 GLN N . 54026 1 223 . 1 . 1 55 55 LEU H H 1 8.601 1 . 1 . . . . . 55 LEU HN . 54026 1 224 . 1 . 1 55 55 LEU HA H 1 4.151 1 . 1 . . . . . 55 LEU HA . 54026 1 225 . 1 . 1 55 55 LEU HB2 H 1 2.057 1 . 1 . . . . . 55 LEU HB2 . 54026 1 226 . 1 . 1 55 55 LEU HG H 1 1.329 1 . 1 . . . . . 55 LEU HG . 54026 1 227 . 1 . 1 55 55 LEU HD11 H 1 1.178 1 . 1 . . . . . 55 LEU QD1 . 54026 1 228 . 1 . 1 55 55 LEU HD12 H 1 1.178 1 . 1 . . . . . 55 LEU QD1 . 54026 1 229 . 1 . 1 55 55 LEU HD13 H 1 1.178 1 . 1 . . . . . 55 LEU QD1 . 54026 1 230 . 1 . 1 55 55 LEU HD21 H 1 0.971 1 . 1 . . . . . 55 LEU QD2 . 54026 1 231 . 1 . 1 55 55 LEU HD22 H 1 0.971 1 . 1 . . . . . 55 LEU QD2 . 54026 1 232 . 1 . 1 55 55 LEU HD23 H 1 0.971 1 . 1 . . . . . 55 LEU QD2 . 54026 1 233 . 1 . 1 55 55 LEU CA C 13 57.814 1 . 1 . . . . . 55 LEU CA . 54026 1 234 . 1 . 1 55 55 LEU CB C 13 41.047 1 . 1 . . . . . 55 LEU CB . 54026 1 235 . 1 . 1 55 55 LEU CG C 13 28.077 1 . 1 . . . . . 55 LEU CG . 54026 1 236 . 1 . 1 55 55 LEU CD1 C 13 26.04 1 . 1 . . . . . 55 LEU CD1 . 54026 1 237 . 1 . 1 55 55 LEU CD2 C 13 21.567 1 . 1 . . . . . 55 LEU CD2 . 54026 1 238 . 1 . 1 55 55 LEU N N 15 121.24 1 . 1 . . . . . 55 LEU N . 54026 1 239 . 1 . 1 56 56 ASP H H 1 8.912 1 . 1 . . . . . 56 ASP HN . 54026 1 240 . 1 . 1 56 56 ASP HA H 1 4.327 1 . 1 . . . . . 56 ASP HA . 54026 1 241 . 1 . 1 56 56 ASP HB2 H 1 2.744 1 . 1 . . . . . 56 ASP HB2 . 54026 1 242 . 1 . 1 56 56 ASP HB3 H 1 2.485 1 . 1 . . . . . 56 ASP HB3 . 54026 1 243 . 1 . 1 56 56 ASP CA C 13 57.723 1 . 1 . . . . . 56 ASP CA . 54026 1 244 . 1 . 1 56 56 ASP CB C 13 39.352 1 . 1 . . . . . 56 ASP CB . 54026 1 245 . 1 . 1 56 56 ASP N N 15 120.268 1 . 1 . . . . . 56 ASP N . 54026 1 246 . 1 . 1 57 57 GLU H H 1 7.665 1 . 1 . . . . . 57 GLU HN . 54026 1 247 . 1 . 1 57 57 GLU HA H 1 4.014 1 . 1 . . . . . 57 GLU HA . 54026 1 248 . 1 . 1 57 57 GLU HB2 H 1 2.156 1 . 1 . . . . . 57 GLU HB2 . 54026 1 249 . 1 . 1 57 57 GLU HG2 H 1 2.348 1 . 1 . . . . . 57 GLU HG2 . 54026 1 250 . 1 . 1 57 57 GLU CA C 13 59.774 1 . 1 . . . . . 57 GLU CA . 54026 1 251 . 1 . 1 57 57 GLU CB C 13 29.53 1 . 1 . . . . . 57 GLU CB . 54026 1 252 . 1 . 1 57 57 GLU CG C 13 36.245 1 . 1 . . . . . 57 GLU CG . 54026 1 253 . 1 . 1 57 57 GLU N N 15 122.131 1 . 1 . . . . . 57 GLU N . 54026 1 254 . 1 . 1 58 58 MET H H 1 7.737 1 . 1 . . . . . 58 MET HN . 54026 1 255 . 1 . 1 58 58 MET HA H 1 4.028 1 . 1 . . . . . 58 MET HA . 54026 1 256 . 1 . 1 58 58 MET HB2 H 1 2.394 1 . 1 . . . . . 58 MET HB2 . 54026 1 257 . 1 . 1 58 58 MET HB3 H 1 2.204 1 . 1 . . . . . 58 MET HB3 . 54026 1 258 . 1 . 1 58 58 MET HG2 H 1 2.742 1 . 1 . . . . . 58 MET HG2 . 54026 1 259 . 1 . 1 58 58 MET HG3 H 1 2.556 1 . 1 . . . . . 58 MET HG3 . 54026 1 260 . 1 . 1 58 58 MET CA C 13 59.407 1 . 1 . . . . . 58 MET CA . 54026 1 261 . 1 . 1 58 58 MET CB C 13 33.586 1 . 1 . . . . . 58 MET CB . 54026 1 262 . 1 . 1 58 58 MET CG C 13 31.565 1 . 1 . . . . . 58 MET CG . 54026 1 263 . 1 . 1 58 58 MET N N 15 119.721 1 . 1 . . . . . 58 MET N . 54026 1 264 . 1 . 1 59 59 ILE H H 1 8.362 1 . 1 . . . . . 59 ILE HN . 54026 1 265 . 1 . 1 59 59 ILE CA C 13 65.549 1 . 1 . . . . . 59 ILE CA . 54026 1 266 . 1 . 1 59 59 ILE CB C 13 39.266 1 . 1 . . . . . 59 ILE CB . 54026 1 267 . 1 . 1 59 59 ILE N N 15 116.94 1 . 1 . . . . . 59 ILE N . 54026 1 268 . 1 . 1 60 60 SER HA H 1 4.042 1 . 1 . . . . . 60 SER HA . 54026 1 269 . 1 . 1 60 60 SER HB2 H 1 3.864 1 . 1 . . . . . 60 SER HB2 . 54026 1 270 . 1 . 1 61 61 LYS H H 1 7.227 1 . 1 . . . . . 61 LYS HN . 54026 1 271 . 1 . 1 61 61 LYS HA H 1 3.859 1 . 1 . . . . . 61 LYS HA . 54026 1 272 . 1 . 1 61 61 LYS HB2 H 1 1.58 1 . 1 . . . . . 61 LYS HB2 . 54026 1 273 . 1 . 1 61 61 LYS HB3 H 1 1.428 1 . 1 . . . . . 61 LYS HB3 . 54026 1 274 . 1 . 1 61 61 LYS HG2 H 1 0.986 1 . 1 . . . . . 61 LYS HG2 . 54026 1 275 . 1 . 1 61 61 LYS HG3 H 1 0.801 1 . 1 . . . . . 61 LYS HG3 . 54026 1 276 . 1 . 1 61 61 LYS CA C 13 58.695 1 . 1 . . . . . 61 LYS CA . 54026 1 277 . 1 . 1 61 61 LYS CB C 13 32.231 1 . 1 . . . . . 61 LYS CB . 54026 1 278 . 1 . 1 61 61 LYS CG C 13 24.214 1 . 1 . . . . . 61 LYS CG . 54026 1 279 . 1 . 1 61 61 LYS CD C 13 29.494 1 . 1 . . . . . 61 LYS CD . 54026 1 280 . 1 . 1 61 61 LYS N N 15 119.891 1 . 1 . . . . . 61 LYS N . 54026 1 281 . 1 . 1 62 62 HIS H H 1 7.331 1 . 1 . . . . . 62 HIS HN . 54026 1 282 . 1 . 1 62 62 HIS HA H 1 4.784 1 . 1 . . . . . 62 HIS HA . 54026 1 283 . 1 . 1 62 62 HIS HB2 H 1 3.408 1 . 1 . . . . . 62 HIS HB2 . 54026 1 284 . 1 . 1 62 62 HIS HB3 H 1 2.687 1 . 1 . . . . . 62 HIS HB3 . 54026 1 285 . 1 . 1 62 62 HIS CA C 13 56.278 1 . 1 . . . . . 62 HIS CA . 54026 1 286 . 1 . 1 62 62 HIS CB C 13 32.496 1 . 1 . . . . . 62 HIS CB . 54026 1 287 . 1 . 1 62 62 HIS N N 15 115.403 1 . 1 . . . . . 62 HIS N . 54026 1 288 . 1 . 1 63 63 LEU H H 1 7.402 1 . 1 . . . . . 63 LEU HN . 54026 1 289 . 1 . 1 63 63 LEU CA C 13 55.021 1 . 1 . . . . . 63 LEU CA . 54026 1 290 . 1 . 1 63 63 LEU CB C 13 42.355 1 . 1 . . . . . 63 LEU CB . 54026 1 291 . 1 . 1 63 63 LEU N N 15 120.958 1 . 1 . . . . . 63 LEU N . 54026 1 292 . 1 . 1 71 71 ILE HA H 1 4.079 1 . 1 . . . . . 71 ILE HA . 54026 1 293 . 1 . 1 71 71 ILE HB H 1 1.959 1 . 1 . . . . . 71 ILE HB . 54026 1 294 . 1 . 1 71 71 ILE HG12 H 1 1.38 1 . 1 . . . . . 71 ILE HG12 . 54026 1 295 . 1 . 1 71 71 ILE HG21 H 1 0.81 1 . 1 . . . . . 71 ILE QG2 . 54026 1 296 . 1 . 1 71 71 ILE HG22 H 1 0.81 1 . 1 . . . . . 71 ILE QG2 . 54026 1 297 . 1 . 1 71 71 ILE HG23 H 1 0.81 1 . 1 . . . . . 71 ILE QG2 . 54026 1 298 . 1 . 1 71 71 ILE CA C 13 60.833 1 . 1 . . . . . 71 ILE CA . 54026 1 299 . 1 . 1 71 71 ILE CB C 13 38.399 1 . 1 . . . . . 71 ILE CB . 54026 1 300 . 1 . 1 71 71 ILE CG2 C 13 17.864 1 . 1 . . . . . 71 ILE CG2 . 54026 1 301 . 1 . 1 72 72 ALA H H 1 8.721 1 . 1 . . . . . 72 ALA HN . 54026 1 302 . 1 . 1 72 72 ALA CA C 13 52.542 1 . 1 . . . . . 72 ALA CA . 54026 1 303 . 1 . 1 72 72 ALA CB C 13 18.589 1 . 1 . . . . . 72 ALA CB . 54026 1 304 . 1 . 1 72 72 ALA N N 15 125.389 1 . 1 . . . . . 72 ALA N . 54026 1 305 . 1 . 1 73 73 ASN HA H 1 4.246 1 . 1 . . . . . 73 ASN HA . 54026 1 306 . 1 . 1 73 73 ASN HB2 H 1 2.659 1 . 1 . . . . . 73 ASN HB2 . 54026 1 307 . 1 . 1 73 73 ASN HB3 H 1 2.534 1 . 1 . . . . . 73 ASN HB3 . 54026 1 308 . 1 . 1 73 73 ASN CA C 13 57.242 1 . 1 . . . . . 73 ASN CA . 54026 1 309 . 1 . 1 73 73 ASN CB C 13 38.658 1 . 1 . . . . . 73 ASN CB . 54026 1 310 . 1 . 1 74 74 VAL H H 1 8.982 1 . 1 . . . . . 74 VAL HN . 54026 1 311 . 1 . 1 74 74 VAL HA H 1 3.696 1 . 1 . . . . . 74 VAL HA . 54026 1 312 . 1 . 1 74 74 VAL HB H 1 1.878 1 . 1 . . . . . 74 VAL HB . 54026 1 313 . 1 . 1 74 74 VAL HG11 H 1 0.801 1 . 1 . . . . . 74 VAL QG1 . 54026 1 314 . 1 . 1 74 74 VAL HG12 H 1 0.801 1 . 1 . . . . . 74 VAL QG1 . 54026 1 315 . 1 . 1 74 74 VAL HG13 H 1 0.801 1 . 1 . . . . . 74 VAL QG1 . 54026 1 316 . 1 . 1 74 74 VAL CA C 13 66.635 1 . 1 . . . . . 74 VAL CA . 54026 1 317 . 1 . 1 74 74 VAL CB C 13 31.729 1 . 1 . . . . . 74 VAL CB . 54026 1 318 . 1 . 1 74 74 VAL CG1 C 13 22.871 1 . 1 . . . . . 74 VAL CG1 . 54026 1 319 . 1 . 1 74 74 VAL CG2 C 13 20.665 1 . 1 . . . . . 74 VAL CG2 . 54026 1 320 . 1 . 1 74 74 VAL N N 15 120.229 1 . 1 . . . . . 74 VAL N . 54026 1 321 . 1 . 1 75 75 ASP H H 1 6.737 1 . 1 . . . . . 75 ASP HN . 54026 1 322 . 1 . 1 75 75 ASP HA H 1 4 1 . 1 . . . . . 75 ASP HA . 54026 1 323 . 1 . 1 75 75 ASP HB2 H 1 2.63 1 . 1 . . . . . 75 ASP HB2 . 54026 1 324 . 1 . 1 75 75 ASP HB3 H 1 2.442 1 . 1 . . . . . 75 ASP HB3 . 54026 1 325 . 1 . 1 75 75 ASP CA C 13 57.835 1 . 1 . . . . . 75 ASP CA . 54026 1 326 . 1 . 1 75 75 ASP CB C 13 39.716 1 . 1 . . . . . 75 ASP CB . 54026 1 327 . 1 . 1 75 75 ASP N N 15 121.39 1 . 1 . . . . . 75 ASP N . 54026 1 328 . 1 . 1 76 76 ARG H H 1 8.142 1 . 1 . . . . . 76 ARG HN . 54026 1 329 . 1 . 1 76 76 ARG HA H 1 3.703 1 . 1 . . . . . 76 ARG HA . 54026 1 330 . 1 . 1 76 76 ARG HB2 H 1 1.948 1 . 1 . . . . . 76 ARG HB2 . 54026 1 331 . 1 . 1 76 76 ARG HG2 H 1 1.639 1 . 1 . . . . . 76 ARG HG2 . 54026 1 332 . 1 . 1 76 76 ARG HG3 H 1 1.384 1 . 1 . . . . . 76 ARG HG3 . 54026 1 333 . 1 . 1 76 76 ARG CA C 13 60.461 1 . 1 . . . . . 76 ARG CA . 54026 1 334 . 1 . 1 76 76 ARG CB C 13 30.269 1 . 1 . . . . . 76 ARG CB . 54026 1 335 . 1 . 1 76 76 ARG CG C 13 28.151 1 . 1 . . . . . 76 ARG CG . 54026 1 336 . 1 . 1 76 76 ARG N N 15 118.053 1 . 1 . . . . . 76 ARG N . 54026 1 337 . 1 . 1 77 77 ALA H H 1 7.434 1 . 1 . . . . . 77 ALA HN . 54026 1 338 . 1 . 1 77 77 ALA HA H 1 4.141 1 . 1 . . . . . 77 ALA HA . 54026 1 339 . 1 . 1 77 77 ALA HB1 H 1 1.463 1 . 1 . . . . . 77 ALA HB# . 54026 1 340 . 1 . 1 77 77 ALA HB2 H 1 1.463 1 . 1 . . . . . 77 ALA HB# . 54026 1 341 . 1 . 1 77 77 ALA HB3 H 1 1.463 1 . 1 . . . . . 77 ALA HB# . 54026 1 342 . 1 . 1 77 77 ALA CA C 13 55.413 1 . 1 . . . . . 77 ALA CA . 54026 1 343 . 1 . 1 77 77 ALA CB C 13 18.133 1 . 1 . . . . . 77 ALA CB . 54026 1 344 . 1 . 1 77 77 ALA N N 15 120.742 1 . 1 . . . . . 77 ALA N . 54026 1 345 . 1 . 1 78 78 ILE H H 1 8.14 1 . 1 . . . . . 78 ILE HN . 54026 1 346 . 1 . 1 78 78 ILE HA H 1 3.423 1 . 1 . . . . . 78 ILE HA . 54026 1 347 . 1 . 1 78 78 ILE HB H 1 2.058 1 . 1 . . . . . 78 ILE HB . 54026 1 348 . 1 . 1 78 78 ILE HG12 H 1 1.875 1 . 1 . . . . . 78 ILE HG12 . 54026 1 349 . 1 . 1 78 78 ILE HD11 H 1 0.904 1 . 1 . . . . . 78 ILE QD1 . 54026 1 350 . 1 . 1 78 78 ILE HD12 H 1 0.904 1 . 1 . . . . . 78 ILE QD1 . 54026 1 351 . 1 . 1 78 78 ILE HD13 H 1 0.904 1 . 1 . . . . . 78 ILE QD1 . 54026 1 352 . 1 . 1 78 78 ILE CA C 13 66.333 1 . 1 . . . . . 78 ILE CA . 54026 1 353 . 1 . 1 78 78 ILE CB C 13 38.406 1 . 1 . . . . . 78 ILE CB . 54026 1 354 . 1 . 1 78 78 ILE CG1 C 13 30.43 1 . 1 . . . . . 78 ILE CG1 . 54026 1 355 . 1 . 1 78 78 ILE CG2 C 13 17.906 1 . 1 . . . . . 78 ILE CG2 . 54026 1 356 . 1 . 1 78 78 ILE CD1 C 13 13.427 1 . 1 . . . . . 78 ILE CD1 . 54026 1 357 . 1 . 1 78 78 ILE N N 15 117.165 1 . 1 . . . . . 78 ILE N . 54026 1 358 . 1 . 1 79 79 LEU H H 1 8.289 1 . 1 . . . . . 79 LEU HN . 54026 1 359 . 1 . 1 79 79 LEU HA H 1 3.852 1 . 1 . . . . . 79 LEU HA . 54026 1 360 . 1 . 1 79 79 LEU HB2 H 1 2.033 1 . 1 . . . . . 79 LEU HB2 . 54026 1 361 . 1 . 1 79 79 LEU HG H 1 1.089 1 . 1 . . . . . 79 LEU HG . 54026 1 362 . 1 . 1 79 79 LEU HD11 H 1 0.679 1 . 1 . . . . . 79 LEU QD1 . 54026 1 363 . 1 . 1 79 79 LEU HD12 H 1 0.679 1 . 1 . . . . . 79 LEU QD1 . 54026 1 364 . 1 . 1 79 79 LEU HD13 H 1 0.679 1 . 1 . . . . . 79 LEU QD1 . 54026 1 365 . 1 . 1 79 79 LEU CA C 13 58.332 1 . 1 . . . . . 79 LEU CA . 54026 1 366 . 1 . 1 79 79 LEU CB C 13 42.282 1 . 1 . . . . . 79 LEU CB . 54026 1 367 . 1 . 1 79 79 LEU CG C 13 26.062 1 . 1 . . . . . 79 LEU CG . 54026 1 368 . 1 . 1 79 79 LEU CD1 C 13 22.833 1 . 1 . . . . . 79 LEU CD1 . 54026 1 369 . 1 . 1 79 79 LEU N N 15 117.313 1 . 1 . . . . . 79 LEU N . 54026 1 370 . 1 . 1 80 80 ARG H H 1 8.253 1 . 1 . . . . . 80 ARG HN . 54026 1 371 . 1 . 1 80 80 ARG HA H 1 3.745 1 . 1 . . . . . 80 ARG HA . 54026 1 372 . 1 . 1 80 80 ARG HB2 H 1 1.843 1 . 1 . . . . . 80 ARG HB2 . 54026 1 373 . 1 . 1 80 80 ARG HG2 H 1 1.679 1 . 1 . . . . . 80 ARG HG2 . 54026 1 374 . 1 . 1 80 80 ARG HD2 H 1 3.086 1 . 1 . . . . . 80 ARG HD2 . 54026 1 375 . 1 . 1 80 80 ARG CA C 13 61.092 1 . 1 . . . . . 80 ARG CA . 54026 1 376 . 1 . 1 80 80 ARG CB C 13 31.077 1 . 1 . . . . . 80 ARG CB . 54026 1 377 . 1 . 1 80 80 ARG CG C 13 28.674 1 . 1 . . . . . 80 ARG CG . 54026 1 378 . 1 . 1 80 80 ARG CD C 13 42.481 1 . 1 . . . . . 80 ARG CD . 54026 1 379 . 1 . 1 80 80 ARG N N 15 117.741 1 . 1 . . . . . 80 ARG N . 54026 1 380 . 1 . 1 81 81 LEU H H 1 8.186 1 . 1 . . . . . 81 LEU HN . 54026 1 381 . 1 . 1 81 81 LEU HA H 1 3.795 1 . 1 . . . . . 81 LEU HA . 54026 1 382 . 1 . 1 81 81 LEU HB2 H 1 1.787 1 . 1 . . . . . 81 LEU HB2 . 54026 1 383 . 1 . 1 81 81 LEU HB3 H 1 1.58 1 . 1 . . . . . 81 LEU HB3 . 54026 1 384 . 1 . 1 81 81 LEU HD11 H 1 0.735 1 . 1 . . . . . 81 LEU QD1 . 54026 1 385 . 1 . 1 81 81 LEU HD12 H 1 0.735 1 . 1 . . . . . 81 LEU QD1 . 54026 1 386 . 1 . 1 81 81 LEU HD13 H 1 0.735 1 . 1 . . . . . 81 LEU QD1 . 54026 1 387 . 1 . 1 81 81 LEU CA C 13 58.857 1 . 1 . . . . . 81 LEU CA . 54026 1 388 . 1 . 1 81 81 LEU CB C 13 42.613 1 . 1 . . . . . 81 LEU CB . 54026 1 389 . 1 . 1 81 81 LEU CG C 13 26.168 1 . 1 . . . . . 81 LEU CG . 54026 1 390 . 1 . 1 81 81 LEU CD1 C 13 22.636 1 . 1 . . . . . 81 LEU CD1 . 54026 1 391 . 1 . 1 81 81 LEU N N 15 119.337 1 . 1 . . . . . 81 LEU N . 54026 1 392 . 1 . 1 82 82 ALA H H 1 8.446 1 . 1 . . . . . 82 ALA HN . 54026 1 393 . 1 . 1 82 82 ALA HA H 1 4.072 1 . 1 . . . . . 82 ALA HA . 54026 1 394 . 1 . 1 82 82 ALA HB1 H 1 1.32 1 . 1 . . . . . 82 ALA HB# . 54026 1 395 . 1 . 1 82 82 ALA HB2 H 1 1.32 1 . 1 . . . . . 82 ALA HB# . 54026 1 396 . 1 . 1 82 82 ALA HB3 H 1 1.32 1 . 1 . . . . . 82 ALA HB# . 54026 1 397 . 1 . 1 82 82 ALA CA C 13 55.004 1 . 1 . . . . . 82 ALA CA . 54026 1 398 . 1 . 1 82 82 ALA CB C 13 20.484 1 . 1 . . . . . 82 ALA CB . 54026 1 399 . 1 . 1 82 82 ALA N N 15 119.425 1 . 1 . . . . . 82 ALA N . 54026 1 400 . 1 . 1 83 83 ALA H H 1 8.734 1 . 1 . . . . . 83 ALA HN . 54026 1 401 . 1 . 1 83 83 ALA HA H 1 3.844 1 . 1 . . . . . 83 ALA HA . 54026 1 402 . 1 . 1 83 83 ALA HB1 H 1 1.44 1 . 1 . . . . . 83 ALA HB# . 54026 1 403 . 1 . 1 83 83 ALA HB2 H 1 1.44 1 . 1 . . . . . 83 ALA HB# . 54026 1 404 . 1 . 1 83 83 ALA HB3 H 1 1.44 1 . 1 . . . . . 83 ALA HB# . 54026 1 405 . 1 . 1 83 83 ALA CA C 13 55.658 1 . 1 . . . . . 83 ALA CA . 54026 1 406 . 1 . 1 83 83 ALA CB C 13 17.69 1 . 1 . . . . . 83 ALA CB . 54026 1 407 . 1 . 1 83 83 ALA N N 15 119.384 1 . 1 . . . . . 83 ALA N . 54026 1 408 . 1 . 1 84 84 TYR H H 1 8.441 1 . 1 . . . . . 84 TYR HN . 54026 1 409 . 1 . 1 84 84 TYR HA H 1 3.991 1 . 1 . . . . . 84 TYR HA . 54026 1 410 . 1 . 1 84 84 TYR HB2 H 1 3.316 1 . 1 . . . . . 84 TYR HB2 . 54026 1 411 . 1 . 1 84 84 TYR HB3 H 1 3.131 1 . 1 . . . . . 84 TYR HB3 . 54026 1 412 . 1 . 1 84 84 TYR CA C 13 62.187 1 . 1 . . . . . 84 TYR CA . 54026 1 413 . 1 . 1 84 84 TYR CB C 13 38.177 1 . 1 . . . . . 84 TYR CB . 54026 1 414 . 1 . 1 84 84 TYR N N 15 118.024 1 . 1 . . . . . 84 TYR N . 54026 1 415 . 1 . 1 85 85 GLU H H 1 8.389 1 . 1 . . . . . 85 GLU HN . 54026 1 416 . 1 . 1 85 85 GLU HA H 1 3.454 1 . 1 . . . . . 85 GLU HA . 54026 1 417 . 1 . 1 85 85 GLU HB2 H 1 1.997 1 . 1 . . . . . 85 GLU HB2 . 54026 1 418 . 1 . 1 85 85 GLU HG2 H 1 2.155 1 . 1 . . . . . 85 GLU HG2 . 54026 1 419 . 1 . 1 85 85 GLU CA C 13 60.227 1 . 1 . . . . . 85 GLU CA . 54026 1 420 . 1 . 1 85 85 GLU CB C 13 30.604 1 . 1 . . . . . 85 GLU CB . 54026 1 421 . 1 . 1 85 85 GLU CG C 13 37.261 1 . 1 . . . . . 85 GLU CG . 54026 1 422 . 1 . 1 85 85 GLU N N 15 119.97 1 . 1 . . . . . 85 GLU N . 54026 1 423 . 1 . 1 86 86 MET H H 1 8.633 1 . 1 . . . . . 86 MET HN . 54026 1 424 . 1 . 1 86 86 MET HA H 1 4.038 1 . 1 . . . . . 86 MET HA . 54026 1 425 . 1 . 1 86 86 MET HB2 H 1 1.817 1 . 1 . . . . . 86 MET HB2 . 54026 1 426 . 1 . 1 86 86 MET HG2 H 1 2.864 1 . 1 . . . . . 86 MET HG2 . 54026 1 427 . 1 . 1 86 86 MET CA C 13 59.082 1 . 1 . . . . . 86 MET CA . 54026 1 428 . 1 . 1 86 86 MET CB C 13 34.15 1 . 1 . . . . . 86 MET CB . 54026 1 429 . 1 . 1 86 86 MET CG C 13 32.933 1 . 1 . . . . . 86 MET CG . 54026 1 430 . 1 . 1 86 86 MET N N 15 116.231 1 . 1 . . . . . 86 MET N . 54026 1 431 . 1 . 1 87 87 ALA H H 1 8.055 1 . 1 . . . . . 87 ALA HN . 54026 1 432 . 1 . 1 87 87 ALA HA H 1 3.979 1 . 1 . . . . . 87 ALA HA . 54026 1 433 . 1 . 1 87 87 ALA HB1 H 1 0.81 1 . 1 . . . . . 87 ALA HB# . 54026 1 434 . 1 . 1 87 87 ALA HB2 H 1 0.81 1 . 1 . . . . . 87 ALA HB# . 54026 1 435 . 1 . 1 87 87 ALA HB3 H 1 0.81 1 . 1 . . . . . 87 ALA HB# . 54026 1 436 . 1 . 1 87 87 ALA CA C 13 53.477 1 . 1 . . . . . 87 ALA CA . 54026 1 437 . 1 . 1 87 87 ALA CB C 13 19.566 1 . 1 . . . . . 87 ALA CB . 54026 1 438 . 1 . 1 87 87 ALA N N 15 118.086 1 . 1 . . . . . 87 ALA N . 54026 1 439 . 1 . 1 88 88 TYR H H 1 8.189 1 . 1 . . . . . 88 TYR HN . 54026 1 440 . 1 . 1 88 88 TYR HA H 1 4.381 1 . 1 . . . . . 88 TYR HA . 54026 1 441 . 1 . 1 88 88 TYR HB2 H 1 2.62 1 . 1 . . . . . 88 TYR HB2 . 54026 1 442 . 1 . 1 88 88 TYR HB3 H 1 1.917 1 . 1 . . . . . 88 TYR HB3 . 54026 1 443 . 1 . 1 88 88 TYR CA C 13 59.208 1 . 1 . . . . . 88 TYR CA . 54026 1 444 . 1 . 1 88 88 TYR CB C 13 39.809 1 . 1 . . . . . 88 TYR CB . 54026 1 445 . 1 . 1 88 88 TYR N N 15 112.949 1 . 1 . . . . . 88 TYR N . 54026 1 446 . 1 . 1 89 89 ALA H H 1 7.338 1 . 1 . . . . . 89 ALA HN . 54026 1 447 . 1 . 1 89 89 ALA HA H 1 4.724 1 . 1 . . . . . 89 ALA HA . 54026 1 448 . 1 . 1 89 89 ALA HB1 H 1 1.366 1 . 1 . . . . . 89 ALA HB# . 54026 1 449 . 1 . 1 89 89 ALA HB2 H 1 1.366 1 . 1 . . . . . 89 ALA HB# . 54026 1 450 . 1 . 1 89 89 ALA HB3 H 1 1.366 1 . 1 . . . . . 89 ALA HB# . 54026 1 451 . 1 . 1 89 89 ALA CA C 13 51.17 1 . 1 . . . . . 89 ALA CA . 54026 1 452 . 1 . 1 89 89 ALA CB C 13 18.095 1 . 1 . . . . . 89 ALA CB . 54026 1 453 . 1 . 1 89 89 ALA N N 15 123.504 1 . 1 . . . . . 89 ALA N . 54026 1 454 . 1 . 1 90 90 GLU H H 1 8.502 1 . 1 . . . . . 90 GLU HN . 54026 1 455 . 1 . 1 90 90 GLU HA H 1 3.984 1 . 1 . . . . . 90 GLU HA . 54026 1 456 . 1 . 1 90 90 GLU HB2 H 1 1.925 1 . 1 . . . . . 90 GLU HB2 . 54026 1 457 . 1 . 1 90 90 GLU HG2 H 1 2.157 1 . 1 . . . . . 90 GLU HG2 . 54026 1 458 . 1 . 1 90 90 GLU CA C 13 58.519 1 . 1 . . . . . 90 GLU CA . 54026 1 459 . 1 . 1 90 90 GLU CB C 13 29.688 1 . 1 . . . . . 90 GLU CB . 54026 1 460 . 1 . 1 90 90 GLU CG C 13 36.074 1 . 1 . . . . . 90 GLU CG . 54026 1 461 . 1 . 1 90 90 GLU N N 15 124.668 1 . 1 . . . . . 90 GLU N . 54026 1 462 . 1 . 1 91 91 ASP H H 1 8.836 1 . 1 . . . . . 91 ASP HN . 54026 1 463 . 1 . 1 91 91 ASP HA H 1 4.366 1 . 1 . . . . . 91 ASP HA . 54026 1 464 . 1 . 1 91 91 ASP HB2 H 1 2.608 1 . 1 . . . . . 91 ASP HB2 . 54026 1 465 . 1 . 1 91 91 ASP CA C 13 54.248 1 . 1 . . . . . 91 ASP CA . 54026 1 466 . 1 . 1 91 91 ASP CB C 13 39.926 1 . 1 . . . . . 91 ASP CB . 54026 1 467 . 1 . 1 91 91 ASP N N 15 115.458 1 . 1 . . . . . 91 ASP N . 54026 1 468 . 1 . 1 92 92 ILE H H 1 7.315 1 . 1 . . . . . 92 ILE HN . 54026 1 469 . 1 . 1 92 92 ILE CA C 13 58.111 1 . 1 . . . . . 92 ILE CA . 54026 1 470 . 1 . 1 92 92 ILE CB C 13 40.191 1 . 1 . . . . . 92 ILE CB . 54026 1 471 . 1 . 1 92 92 ILE N N 15 121.137 1 . 1 . . . . . 92 ILE N . 54026 1 472 . 1 . 1 94 94 VAL HA H 1 3.96 1 . 1 . . . . . 94 VAL HA . 54026 1 473 . 1 . 1 94 94 VAL HB H 1 1.999 1 . 1 . . . . . 94 VAL HB . 54026 1 474 . 1 . 1 94 94 VAL HG11 H 1 0.977 1 . 1 . . . . . 94 VAL QG1 . 54026 1 475 . 1 . 1 94 94 VAL HG12 H 1 0.977 1 . 1 . . . . . 94 VAL QG1 . 54026 1 476 . 1 . 1 94 94 VAL HG13 H 1 0.977 1 . 1 . . . . . 94 VAL QG1 . 54026 1 477 . 1 . 1 94 94 VAL CA C 13 66.163 1 . 1 . . . . . 94 VAL CA . 54026 1 478 . 1 . 1 94 94 VAL CB C 13 31.794 1 . 1 . . . . . 94 VAL CB . 54026 1 479 . 1 . 1 94 94 VAL CG1 C 13 22.577 1 . 1 . . . . . 94 VAL CG1 . 54026 1 480 . 1 . 1 94 94 VAL CG2 C 13 21.875 1 . 1 . . . . . 94 VAL CG2 . 54026 1 481 . 1 . 1 95 95 ASN H H 1 8.677 1 . 1 . . . . . 95 ASN HN . 54026 1 482 . 1 . 1 95 95 ASN HA H 1 4.252 1 . 1 . . . . . 95 ASN HA . 54026 1 483 . 1 . 1 95 95 ASN HB2 H 1 2.678 1 . 1 . . . . . 95 ASN HB2 . 54026 1 484 . 1 . 1 95 95 ASN CA C 13 56.369 1 . 1 . . . . . 95 ASN CA . 54026 1 485 . 1 . 1 95 95 ASN CB C 13 37.43 1 . 1 . . . . . 95 ASN CB . 54026 1 486 . 1 . 1 95 95 ASN N N 15 115.252 1 . 1 . . . . . 95 ASN N . 54026 1 487 . 1 . 1 96 96 VAL H H 1 7.048 1 . 1 . . . . . 96 VAL HN . 54026 1 488 . 1 . 1 96 96 VAL HA H 1 3.749 1 . 1 . . . . . 96 VAL HA . 54026 1 489 . 1 . 1 96 96 VAL HB H 1 2.169 1 . 1 . . . . . 96 VAL HB . 54026 1 490 . 1 . 1 96 96 VAL HG11 H 1 0.942 1 . 1 . . . . . 96 VAL QG1 . 54026 1 491 . 1 . 1 96 96 VAL HG12 H 1 0.942 1 . 1 . . . . . 96 VAL QG1 . 54026 1 492 . 1 . 1 96 96 VAL HG13 H 1 0.942 1 . 1 . . . . . 96 VAL QG1 . 54026 1 493 . 1 . 1 96 96 VAL CA C 13 66.166 1 . 1 . . . . . 96 VAL CA . 54026 1 494 . 1 . 1 96 96 VAL CB C 13 31.413 1 . 1 . . . . . 96 VAL CB . 54026 1 495 . 1 . 1 96 96 VAL CG1 C 13 22.38 1 . 1 . . . . . 96 VAL CG1 . 54026 1 496 . 1 . 1 96 96 VAL CG2 C 13 20.898 1 . 1 . . . . . 96 VAL CG2 . 54026 1 497 . 1 . 1 96 96 VAL N N 15 120.939 1 . 1 . . . . . 96 VAL N . 54026 1 498 . 1 . 1 97 97 SER H H 1 7.529 1 . 1 . . . . . 97 SER HN . 54026 1 499 . 1 . 1 97 97 SER CA C 13 63.303 1 . 1 . . . . . 97 SER CA . 54026 1 500 . 1 . 1 97 97 SER CB C 13 62.143 1 . 1 . . . . . 97 SER CB . 54026 1 501 . 1 . 1 97 97 SER N N 15 115.914 1 . 1 . . . . . 97 SER N . 54026 1 502 . 1 . 1 98 98 MET HA H 1 3.832 1 . 1 . . . . . 98 MET HA . 54026 1 503 . 1 . 1 98 98 MET HB2 H 1 2.306 1 . 1 . . . . . 98 MET HB2 . 54026 1 504 . 1 . 1 98 98 MET HG2 H 1 2.473 1 . 1 . . . . . 98 MET HG2 . 54026 1 505 . 1 . 1 98 98 MET CA C 13 59.374 1 . 1 . . . . . 98 MET CA . 54026 1 506 . 1 . 1 98 98 MET CB C 13 32.454 1 . 1 . . . . . 98 MET CB . 54026 1 507 . 1 . 1 99 99 ASN H H 1 7.831 1 . 1 . . . . . 99 ASN HN . 54026 1 508 . 1 . 1 99 99 ASN HA H 1 4.321 1 . 1 . . . . . 99 ASN HA . 54026 1 509 . 1 . 1 99 99 ASN HB2 H 1 2.908 1 . 1 . . . . . 99 ASN HB2 . 54026 1 510 . 1 . 1 99 99 ASN HB3 H 1 2.801 1 . 1 . . . . . 99 ASN HB3 . 54026 1 511 . 1 . 1 99 99 ASN CA C 13 56.721 1 . 1 . . . . . 99 ASN CA . 54026 1 512 . 1 . 1 99 99 ASN CB C 13 38.315 1 . 1 . . . . . 99 ASN CB . 54026 1 513 . 1 . 1 99 99 ASN N N 15 117.717 1 . 1 . . . . . 99 ASN N . 54026 1 514 . 1 . 1 100 100 GLU H H 1 8.725 1 . 1 . . . . . 100 GLU HN . 54026 1 515 . 1 . 1 100 100 GLU HA H 1 3.973 1 . 1 . . . . . 100 GLU HA . 54026 1 516 . 1 . 1 100 100 GLU HB2 H 1 1.942 1 . 1 . . . . . 100 GLU HB2 . 54026 1 517 . 1 . 1 100 100 GLU HG2 H 1 2.054 1 . 1 . . . . . 100 GLU HG2 . 54026 1 518 . 1 . 1 100 100 GLU CA C 13 58.869 1 . 1 . . . . . 100 GLU CA . 54026 1 519 . 1 . 1 100 100 GLU CB C 13 28.674 1 . 1 . . . . . 100 GLU CB . 54026 1 520 . 1 . 1 100 100 GLU CG C 13 36.201 1 . 1 . . . . . 100 GLU CG . 54026 1 521 . 1 . 1 100 100 GLU N N 15 118.711 1 . 1 . . . . . 100 GLU N . 54026 1 522 . 1 . 1 101 101 ALA H H 1 7.879 1 . 1 . . . . . 101 ALA HN . 54026 1 523 . 1 . 1 101 101 ALA HA H 1 4.102 1 . 1 . . . . . 101 ALA HA . 54026 1 524 . 1 . 1 101 101 ALA HB1 H 1 1.341 1 . 1 . . . . . 101 ALA HB# . 54026 1 525 . 1 . 1 101 101 ALA HB2 H 1 1.341 1 . 1 . . . . . 101 ALA HB# . 54026 1 526 . 1 . 1 101 101 ALA HB3 H 1 1.341 1 . 1 . . . . . 101 ALA HB# . 54026 1 527 . 1 . 1 101 101 ALA CA C 13 55.25 1 . 1 . . . . . 101 ALA CA . 54026 1 528 . 1 . 1 101 101 ALA CB C 13 19.389 1 . 1 . . . . . 101 ALA CB . 54026 1 529 . 1 . 1 101 101 ALA N N 15 123.244 1 . 1 . . . . . 101 ALA N . 54026 1 530 . 1 . 1 102 102 ILE H H 1 7.723 1 . 1 . . . . . 102 ILE HN . 54026 1 531 . 1 . 1 102 102 ILE HA H 1 3.535 1 . 1 . . . . . 102 ILE HA . 54026 1 532 . 1 . 1 102 102 ILE HB H 1 2.015 1 . 1 . . . . . 102 ILE HB . 54026 1 533 . 1 . 1 102 102 ILE HG21 H 1 0.843 1 . 1 . . . . . 102 ILE QG2 . 54026 1 534 . 1 . 1 102 102 ILE HG22 H 1 0.843 1 . 1 . . . . . 102 ILE QG2 . 54026 1 535 . 1 . 1 102 102 ILE HG23 H 1 0.843 1 . 1 . . . . . 102 ILE QG2 . 54026 1 536 . 1 . 1 102 102 ILE CA C 13 64.694 1 . 1 . . . . . 102 ILE CA . 54026 1 537 . 1 . 1 102 102 ILE CB C 13 37.132 1 . 1 . . . . . 102 ILE CB . 54026 1 538 . 1 . 1 102 102 ILE CG1 C 13 29.558 1 . 1 . . . . . 102 ILE CG1 . 54026 1 539 . 1 . 1 102 102 ILE CG2 C 13 17.894 1 . 1 . . . . . 102 ILE CG2 . 54026 1 540 . 1 . 1 102 102 ILE CD1 C 13 13.208 1 . 1 . . . . . 102 ILE CD1 . 54026 1 541 . 1 . 1 102 102 ILE N N 15 118 1 . 1 . . . . . 102 ILE N . 54026 1 542 . 1 . 1 103 103 GLU H H 1 7.667 1 . 1 . . . . . 103 GLU HN . 54026 1 543 . 1 . 1 103 103 GLU HA H 1 3.965 1 . 1 . . . . . 103 GLU HA . 54026 1 544 . 1 . 1 103 103 GLU HB2 H 1 2.069 1 . 1 . . . . . 103 GLU HB2 . 54026 1 545 . 1 . 1 103 103 GLU HG2 H 1 2.261 1 . 1 . . . . . 103 GLU HG2 . 54026 1 546 . 1 . 1 103 103 GLU CA C 13 59.375 1 . 1 . . . . . 103 GLU CA . 54026 1 547 . 1 . 1 103 103 GLU CB C 13 28.587 1 . 1 . . . . . 103 GLU CB . 54026 1 548 . 1 . 1 103 103 GLU CG C 13 35.753 1 . 1 . . . . . 103 GLU CG . 54026 1 549 . 1 . 1 103 103 GLU N N 15 119.272 1 . 1 . . . . . 103 GLU N . 54026 1 550 . 1 . 1 104 104 LEU H H 1 8.085 1 . 1 . . . . . 104 LEU HN . 54026 1 551 . 1 . 1 104 104 LEU HA H 1 4.154 1 . 1 . . . . . 104 LEU HA . 54026 1 552 . 1 . 1 104 104 LEU HB2 H 1 2.211 1 . 1 . . . . . 104 LEU HB2 . 54026 1 553 . 1 . 1 104 104 LEU HG H 1 1.333 1 . 1 . . . . . 104 LEU HG . 54026 1 554 . 1 . 1 104 104 LEU HD11 H 1 0.9 1 . 1 . . . . . 104 LEU QD1 . 54026 1 555 . 1 . 1 104 104 LEU HD12 H 1 0.9 1 . 1 . . . . . 104 LEU QD1 . 54026 1 556 . 1 . 1 104 104 LEU HD13 H 1 0.9 1 . 1 . . . . . 104 LEU QD1 . 54026 1 557 . 1 . 1 104 104 LEU CA C 13 58.156 1 . 1 . . . . . 104 LEU CA . 54026 1 558 . 1 . 1 104 104 LEU CB C 13 42.014 1 . 1 . . . . . 104 LEU CB . 54026 1 559 . 1 . 1 104 104 LEU CG C 13 26.264 1 . 1 . . . . . 104 LEU CG . 54026 1 560 . 1 . 1 104 104 LEU CD1 C 13 23.587 1 . 1 . . . . . 104 LEU CD1 . 54026 1 561 . 1 . 1 104 104 LEU N N 15 119.725 1 . 1 . . . . . 104 LEU N . 54026 1 562 . 1 . 1 105 105 ALA H H 1 8.457 1 . 1 . . . . . 105 ALA HN . 54026 1 563 . 1 . 1 105 105 ALA HA H 1 3.844 1 . 1 . . . . . 105 ALA HA . 54026 1 564 . 1 . 1 105 105 ALA HB1 H 1 1.349 1 . 1 . . . . . 105 ALA HB# . 54026 1 565 . 1 . 1 105 105 ALA HB2 H 1 1.349 1 . 1 . . . . . 105 ALA HB# . 54026 1 566 . 1 . 1 105 105 ALA HB3 H 1 1.349 1 . 1 . . . . . 105 ALA HB# . 54026 1 567 . 1 . 1 105 105 ALA CA C 13 55.297 1 . 1 . . . . . 105 ALA CA . 54026 1 568 . 1 . 1 105 105 ALA CB C 13 17.518 1 . 1 . . . . . 105 ALA CB . 54026 1 569 . 1 . 1 105 105 ALA N N 15 123.012 1 . 1 . . . . . 105 ALA N . 54026 1 570 . 1 . 1 106 106 LYS H H 1 8.237 1 . 1 . . . . . 106 LYS HN . 54026 1 571 . 1 . 1 106 106 LYS HA H 1 3.791 1 . 1 . . . . . 106 LYS HA . 54026 1 572 . 1 . 1 106 106 LYS HB2 H 1 1.806 1 . 1 . . . . . 106 LYS HB2 . 54026 1 573 . 1 . 1 106 106 LYS HG2 H 1 1.34 1 . 1 . . . . . 106 LYS HG2 . 54026 1 574 . 1 . 1 106 106 LYS HD2 H 1 1.535 1 . 1 . . . . . 106 LYS HD2 . 54026 1 575 . 1 . 1 106 106 LYS CA C 13 59.073 1 . 1 . . . . . 106 LYS CA . 54026 1 576 . 1 . 1 106 106 LYS CB C 13 32.851 1 . 1 . . . . . 106 LYS CB . 54026 1 577 . 1 . 1 106 106 LYS CG C 13 25.449 1 . 1 . . . . . 106 LYS CG . 54026 1 578 . 1 . 1 106 106 LYS CD C 13 29.667 1 . 1 . . . . . 106 LYS CD . 54026 1 579 . 1 . 1 106 106 LYS N N 15 118.845 1 . 1 . . . . . 106 LYS N . 54026 1 580 . 1 . 1 107 107 ARG H H 1 7.51 1 . 1 . . . . . 107 ARG HN . 54026 1 581 . 1 . 1 107 107 ARG HA H 1 3.881 1 . 1 . . . . . 107 ARG HA . 54026 1 582 . 1 . 1 107 107 ARG HB2 H 1 1.456 1 . 1 . . . . . 107 ARG HB2 . 54026 1 583 . 1 . 1 107 107 ARG HB3 H 1 1.167 1 . 1 . . . . . 107 ARG HB3 . 54026 1 584 . 1 . 1 107 107 ARG HG2 H 1 0.877 1 . 1 . . . . . 107 ARG HG2 . 54026 1 585 . 1 . 1 107 107 ARG HD2 H 1 2.873 1 . 1 . . . . . 107 ARG HD2 . 54026 1 586 . 1 . 1 107 107 ARG CA C 13 58.297 1 . 1 . . . . . 107 ARG CA . 54026 1 587 . 1 . 1 107 107 ARG CB C 13 31.035 1 . 1 . . . . . 107 ARG CB . 54026 1 588 . 1 . 1 107 107 ARG CG C 13 27.168 1 . 1 . . . . . 107 ARG CG . 54026 1 589 . 1 . 1 107 107 ARG CD C 13 43.454 1 . 1 . . . . . 107 ARG CD . 54026 1 590 . 1 . 1 107 107 ARG N N 15 116.874 1 . 1 . . . . . 107 ARG N . 54026 1 591 . 1 . 1 108 108 PHE H H 1 8.348 1 . 1 . . . . . 108 PHE HN . 54026 1 592 . 1 . 1 108 108 PHE HA H 1 4.672 1 . 1 . . . . . 108 PHE HA . 54026 1 593 . 1 . 1 108 108 PHE HB2 H 1 3.175 1 . 1 . . . . . 108 PHE HB2 . 54026 1 594 . 1 . 1 108 108 PHE HB3 H 1 2.52 1 . 1 . . . . . 108 PHE HB3 . 54026 1 595 . 1 . 1 108 108 PHE CA C 13 58.531 1 . 1 . . . . . 108 PHE CA . 54026 1 596 . 1 . 1 108 108 PHE CB C 13 41.125 1 . 1 . . . . . 108 PHE CB . 54026 1 597 . 1 . 1 108 108 PHE N N 15 113.509 1 . 1 . . . . . 108 PHE N . 54026 1 598 . 1 . 1 109 109 GLY H H 1 7.966 1 . 1 . . . . . 109 GLY HN . 54026 1 599 . 1 . 1 109 109 GLY HA2 H 1 4.33 1 . 1 . . . . . 109 GLY HA1 . 54026 1 600 . 1 . 1 109 109 GLY HA3 H 1 3.681 1 . 1 . . . . . 109 GLY HA2 . 54026 1 601 . 1 . 1 109 109 GLY CA C 13 44.208 1 . 1 . . . . . 109 GLY CA . 54026 1 602 . 1 . 1 109 109 GLY N N 15 108.617 1 . 1 . . . . . 109 GLY N . 54026 1 603 . 1 . 1 110 110 ASP H H 1 8.522 1 . 1 . . . . . 110 ASP HN . 54026 1 604 . 1 . 1 110 110 ASP CA C 13 53.211 1 . 1 . . . . . 110 ASP CA . 54026 1 605 . 1 . 1 110 110 ASP CB C 13 41.084 1 . 1 . . . . . 110 ASP CB . 54026 1 606 . 1 . 1 110 110 ASP N N 15 119.402 1 . 1 . . . . . 110 ASP N . 54026 1 607 . 1 . 1 112 112 LYS HA H 1 4.275 1 . 1 . . . . . 112 LYS HA . 54026 1 608 . 1 . 1 112 112 LYS HB2 H 1 1.868 1 . 1 . . . . . 112 LYS HB2 . 54026 1 609 . 1 . 1 112 112 LYS HG2 H 1 1.415 1 . 1 . . . . . 112 LYS HG2 . 54026 1 610 . 1 . 1 112 112 LYS HD2 H 1 1.64 1 . 1 . . . . . 112 LYS HD2 . 54026 1 611 . 1 . 1 112 112 LYS HE2 H 1 2.68 1 . 1 . . . . . 112 LYS HE2 . 54026 1 612 . 1 . 1 112 112 LYS CA C 13 57.192 1 . 1 . . . . . 112 LYS CA . 54026 1 613 . 1 . 1 112 112 LYS CB C 13 32.555 1 . 1 . . . . . 112 LYS CB . 54026 1 614 . 1 . 1 112 112 LYS CG C 13 24.983 1 . 1 . . . . . 112 LYS CG . 54026 1 615 . 1 . 1 112 112 LYS CD C 13 29.074 1 . 1 . . . . . 112 LYS CD . 54026 1 616 . 1 . 1 113 113 ALA H H 1 7.778 1 . 1 . . . . . 113 ALA HN . 54026 1 617 . 1 . 1 113 113 ALA HA H 1 4.337 1 . 1 . . . . . 113 ALA HA . 54026 1 618 . 1 . 1 113 113 ALA HB1 H 1 1.572 1 . 1 . . . . . 113 ALA HB# . 54026 1 619 . 1 . 1 113 113 ALA HB2 H 1 1.572 1 . 1 . . . . . 113 ALA HB# . 54026 1 620 . 1 . 1 113 113 ALA HB3 H 1 1.572 1 . 1 . . . . . 113 ALA HB# . 54026 1 621 . 1 . 1 113 113 ALA CA C 13 55.823 1 . 1 . . . . . 113 ALA CA . 54026 1 622 . 1 . 1 113 113 ALA CB C 13 19.918 1 . 1 . . . . . 113 ALA CB . 54026 1 623 . 1 . 1 113 113 ALA N N 15 123.68 1 . 1 . . . . . 113 ALA N . 54026 1 624 . 1 . 1 114 114 THR H H 1 8.226 1 . 1 . . . . . 114 THR HN . 54026 1 625 . 1 . 1 114 114 THR CA C 13 68.011 1 . 1 . . . . . 114 THR CA . 54026 1 626 . 1 . 1 114 114 THR CB C 13 66.372 1 . 1 . . . . . 114 THR CB . 54026 1 627 . 1 . 1 114 114 THR N N 15 111.198 1 . 1 . . . . . 114 THR N . 54026 1 628 . 1 . 1 115 115 LYS HA H 1 4.012 1 . 1 . . . . . 115 LYS HA . 54026 1 629 . 1 . 1 115 115 LYS HB2 H 1 1.832 1 . 1 . . . . . 115 LYS HB2 . 54026 1 630 . 1 . 1 115 115 LYS HG2 H 1 1.431 1 . 1 . . . . . 115 LYS HG2 . 54026 1 631 . 1 . 1 115 115 LYS HD2 H 1 1.674 1 . 1 . . . . . 115 LYS HD2 . 54026 1 632 . 1 . 1 115 115 LYS HE2 H 1 2.523 1 . 1 . . . . . 115 LYS HE2 . 54026 1 633 . 1 . 1 115 115 LYS CA C 13 59.274 1 . 1 . . . . . 115 LYS CA . 54026 1 634 . 1 . 1 115 115 LYS CB C 13 32.584 1 . 1 . . . . . 115 LYS CB . 54026 1 635 . 1 . 1 115 115 LYS CG C 13 25.474 1 . 1 . . . . . 115 LYS CG . 54026 1 636 . 1 . 1 115 115 LYS CD C 13 29.434 1 . 1 . . . . . 115 LYS CD . 54026 1 637 . 1 . 1 116 116 PHE H H 1 7.959 1 . 1 . . . . . 116 PHE HN . 54026 1 638 . 1 . 1 116 116 PHE HA H 1 4.282 1 . 1 . . . . . 116 PHE HA . 54026 1 639 . 1 . 1 116 116 PHE HB2 H 1 3.224 1 . 1 . . . . . 116 PHE HB2 . 54026 1 640 . 1 . 1 116 116 PHE HB3 H 1 2.936 1 . 1 . . . . . 116 PHE HB3 . 54026 1 641 . 1 . 1 116 116 PHE CA C 13 60.48 1 . 1 . . . . . 116 PHE CA . 54026 1 642 . 1 . 1 116 116 PHE CB C 13 39.528 1 . 1 . . . . . 116 PHE CB . 54026 1 643 . 1 . 1 116 116 PHE N N 15 120.956 1 . 1 . . . . . 116 PHE N . 54026 1 644 . 1 . 1 117 117 VAL H H 1 8.914 1 . 1 . . . . . 117 VAL HN . 54026 1 645 . 1 . 1 117 117 VAL HA H 1 3.165 1 . 1 . . . . . 117 VAL HA . 54026 1 646 . 1 . 1 117 117 VAL HB H 1 1.956 1 . 1 . . . . . 117 VAL HB . 54026 1 647 . 1 . 1 117 117 VAL HG11 H 1 0.933 1 . 1 . . . . . 117 VAL QG1 . 54026 1 648 . 1 . 1 117 117 VAL HG12 H 1 0.933 1 . 1 . . . . . 117 VAL QG1 . 54026 1 649 . 1 . 1 117 117 VAL HG13 H 1 0.933 1 . 1 . . . . . 117 VAL QG1 . 54026 1 650 . 1 . 1 117 117 VAL HG21 H 1 0.752 1 . 1 . . . . . 117 VAL QG2 . 54026 1 651 . 1 . 1 117 117 VAL HG22 H 1 0.752 1 . 1 . . . . . 117 VAL QG2 . 54026 1 652 . 1 . 1 117 117 VAL HG23 H 1 0.752 1 . 1 . . . . . 117 VAL QG2 . 54026 1 653 . 1 . 1 117 117 VAL CA C 13 66.491 1 . 1 . . . . . 117 VAL CA . 54026 1 654 . 1 . 1 117 117 VAL CB C 13 31.428 1 . 1 . . . . . 117 VAL CB . 54026 1 655 . 1 . 1 117 117 VAL CG1 C 13 22.372 1 . 1 . . . . . 117 VAL CG1 . 54026 1 656 . 1 . 1 117 117 VAL CG2 C 13 21.235 1 . 1 . . . . . 117 VAL CG2 . 54026 1 657 . 1 . 1 117 117 VAL N N 15 118.327 1 . 1 . . . . . 117 VAL N . 54026 1 658 . 1 . 1 118 118 ASN H H 1 8.068 1 . 1 . . . . . 118 ASN HN . 54026 1 659 . 1 . 1 118 118 ASN HA H 1 4.069 1 . 1 . . . . . 118 ASN HA . 54026 1 660 . 1 . 1 118 118 ASN HB2 H 1 2.722 1 . 1 . . . . . 118 ASN HB2 . 54026 1 661 . 1 . 1 118 118 ASN HB3 H 1 2.68 1 . 1 . . . . . 118 ASN HB3 . 54026 1 662 . 1 . 1 118 118 ASN CA C 13 57.12 1 . 1 . . . . . 118 ASN CA . 54026 1 663 . 1 . 1 118 118 ASN CB C 13 39.531 1 . 1 . . . . . 118 ASN CB . 54026 1 664 . 1 . 1 118 118 ASN N N 15 116.448 1 . 1 . . . . . 118 ASN N . 54026 1 665 . 1 . 1 119 119 GLY H H 1 7.902 1 . 1 . . . . . 119 GLY HN . 54026 1 666 . 1 . 1 119 119 GLY HA2 H 1 3.919 1 . 1 . . . . . 119 GLY HA1 . 54026 1 667 . 1 . 1 119 119 GLY HA3 H 1 3.707 1 . 1 . . . . . 119 GLY HA2 . 54026 1 668 . 1 . 1 119 119 GLY CA C 13 47.485 1 . 1 . . . . . 119 GLY CA . 54026 1 669 . 1 . 1 119 119 GLY N N 15 106.872 1 . 1 . . . . . 119 GLY N . 54026 1 670 . 1 . 1 120 120 VAL H H 1 7.448 1 . 1 . . . . . 120 VAL HN . 54026 1 671 . 1 . 1 120 120 VAL HA H 1 3.613 1 . 1 . . . . . 120 VAL HA . 54026 1 672 . 1 . 1 120 120 VAL HB H 1 1.578 1 . 1 . . . . . 120 VAL HB . 54026 1 673 . 1 . 1 120 120 VAL HG11 H 1 0.769 1 . 1 . . . . . 120 VAL QG1 . 54026 1 674 . 1 . 1 120 120 VAL HG12 H 1 0.769 1 . 1 . . . . . 120 VAL QG1 . 54026 1 675 . 1 . 1 120 120 VAL HG13 H 1 0.769 1 . 1 . . . . . 120 VAL QG1 . 54026 1 676 . 1 . 1 120 120 VAL HG21 H 1 0.524 1 . 1 . . . . . 120 VAL QG2 . 54026 1 677 . 1 . 1 120 120 VAL HG22 H 1 0.524 1 . 1 . . . . . 120 VAL QG2 . 54026 1 678 . 1 . 1 120 120 VAL HG23 H 1 0.524 1 . 1 . . . . . 120 VAL QG2 . 54026 1 679 . 1 . 1 120 120 VAL CA C 13 66.526 1 . 1 . . . . . 120 VAL CA . 54026 1 680 . 1 . 1 120 120 VAL CB C 13 31.829 1 . 1 . . . . . 120 VAL CB . 54026 1 681 . 1 . 1 120 120 VAL CG1 C 13 22.248 1 . 1 . . . . . 120 VAL CG1 . 54026 1 682 . 1 . 1 120 120 VAL N N 15 120.948 1 . 1 . . . . . 120 VAL N . 54026 1 683 . 1 . 1 121 121 LEU H H 1 8.407 1 . 1 . . . . . 121 LEU HN . 54026 1 684 . 1 . 1 121 121 LEU CA C 13 57.845 1 . 1 . . . . . 121 LEU CA . 54026 1 685 . 1 . 1 121 121 LEU CB C 13 40.952 1 . 1 . . . . . 121 LEU CB . 54026 1 686 . 1 . 1 121 121 LEU N N 15 116.57 1 . 1 . . . . . 121 LEU N . 54026 1 687 . 1 . 1 122 122 SER HB2 H 1 3.906 1 . 1 . . . . . 122 SER HB2 . 54026 1 688 . 1 . 1 122 122 SER HB3 H 1 3.782 1 . 1 . . . . . 122 SER HB3 . 54026 1 689 . 1 . 1 122 122 SER CA C 13 62.64 1 . 1 . . . . . 122 SER CA . 54026 1 690 . 1 . 1 123 123 ASN H H 1 7.105 1 . 1 . . . . . 123 ASN HN . 54026 1 691 . 1 . 1 123 123 ASN HA H 1 4.322 1 . 1 . . . . . 123 ASN HA . 54026 1 692 . 1 . 1 123 123 ASN HB2 H 1 2.551 1 . 1 . . . . . 123 ASN HB2 . 54026 1 693 . 1 . 1 123 123 ASN HB3 H 1 2.096 1 . 1 . . . . . 123 ASN HB3 . 54026 1 694 . 1 . 1 123 123 ASN CA C 13 55.853 1 . 1 . . . . . 123 ASN CA . 54026 1 695 . 1 . 1 123 123 ASN CB C 13 37.081 1 . 1 . . . . . 123 ASN CB . 54026 1 696 . 1 . 1 123 123 ASN N N 15 121.268 1 . 1 . . . . . 123 ASN N . 54026 1 697 . 1 . 1 124 124 ILE H H 1 7.823 1 . 1 . . . . . 124 ILE HN . 54026 1 698 . 1 . 1 124 124 ILE HA H 1 3.364 1 . 1 . . . . . 124 ILE HA . 54026 1 699 . 1 . 1 124 124 ILE HB H 1 1.668 1 . 1 . . . . . 124 ILE HB . 54026 1 700 . 1 . 1 124 124 ILE HG21 H 1 0.816 1 . 1 . . . . . 124 ILE QG2 . 54026 1 701 . 1 . 1 124 124 ILE HG22 H 1 0.816 1 . 1 . . . . . 124 ILE QG2 . 54026 1 702 . 1 . 1 124 124 ILE HG23 H 1 0.816 1 . 1 . . . . . 124 ILE QG2 . 54026 1 703 . 1 . 1 124 124 ILE CA C 13 65.848 1 . 1 . . . . . 124 ILE CA . 54026 1 704 . 1 . 1 124 124 ILE CB C 13 37.967 1 . 1 . . . . . 124 ILE CB . 54026 1 705 . 1 . 1 124 124 ILE CG1 C 13 29.224 1 . 1 . . . . . 124 ILE CG1 . 54026 1 706 . 1 . 1 124 124 ILE CG2 C 13 16.847 1 . 1 . . . . . 124 ILE CG2 . 54026 1 707 . 1 . 1 124 124 ILE N N 15 121.708 1 . 1 . . . . . 124 ILE N . 54026 1 708 . 1 . 1 125 125 LYS H H 1 8.464 1 . 1 . . . . . 125 LYS HN . 54026 1 709 . 1 . 1 125 125 LYS CA C 13 60.374 1 . 1 . . . . . 125 LYS CA . 54026 1 710 . 1 . 1 125 125 LYS CB C 13 32.259 1 . 1 . . . . . 125 LYS CB . 54026 1 711 . 1 . 1 125 125 LYS N N 15 119.837 1 . 1 . . . . . 125 LYS N . 54026 1 712 . 1 . 1 126 126 SER HA H 1 4.21 1 . 1 . . . . . 126 SER HA . 54026 1 713 . 1 . 1 126 126 SER HB2 H 1 3.9 1 . 1 . . . . . 126 SER HB2 . 54026 1 714 . 1 . 1 126 126 SER CA C 13 61.599 1 . 1 . . . . . 126 SER CA . 54026 1 715 . 1 . 1 126 126 SER CB C 13 63.103 1 . 1 . . . . . 126 SER CB . 54026 1 716 . 1 . 1 127 127 ASP H H 1 7.545 1 . 1 . . . . . 127 ASP HN . 54026 1 717 . 1 . 1 127 127 ASP HA H 1 4.421 1 . 1 . . . . . 127 ASP HA . 54026 1 718 . 1 . 1 127 127 ASP HB2 H 1 2.869 1 . 1 . . . . . 127 ASP HB2 . 54026 1 719 . 1 . 1 127 127 ASP HB3 H 1 2.768 1 . 1 . . . . . 127 ASP HB3 . 54026 1 720 . 1 . 1 127 127 ASP CA C 13 56.735 1 . 1 . . . . . 127 ASP CA . 54026 1 721 . 1 . 1 127 127 ASP CB C 13 41.178 1 . 1 . . . . . 127 ASP CB . 54026 1 722 . 1 . 1 127 127 ASP N N 15 121.158 1 . 1 . . . . . 127 ASP N . 54026 1 723 . 1 . 1 128 128 ILE H H 1 8.046 1 . 1 . . . . . 128 ILE HN . 54026 1 724 . 1 . 1 128 128 ILE HA H 1 3.789 1 . 1 . . . . . 128 ILE HA . 54026 1 725 . 1 . 1 128 128 ILE HB H 1 1.85 1 . 1 . . . . . 128 ILE HB . 54026 1 726 . 1 . 1 128 128 ILE HG12 H 1 1.524 1 . 1 . . . . . 128 ILE HG12 . 54026 1 727 . 1 . 1 128 128 ILE HG13 H 1 1.13 1 . 1 . . . . . 128 ILE HG13 . 54026 1 728 . 1 . 1 128 128 ILE HD11 H 1 0.783 1 . 1 . . . . . 128 ILE QD1 . 54026 1 729 . 1 . 1 128 128 ILE HD12 H 1 0.783 1 . 1 . . . . . 128 ILE QD1 . 54026 1 730 . 1 . 1 128 128 ILE HD13 H 1 0.783 1 . 1 . . . . . 128 ILE QD1 . 54026 1 731 . 1 . 1 128 128 ILE CA C 13 63.894 1 . 1 . . . . . 128 ILE CA . 54026 1 732 . 1 . 1 128 128 ILE CB C 13 38.411 1 . 1 . . . . . 128 ILE CB . 54026 1 733 . 1 . 1 128 128 ILE CG1 C 13 28.277 1 . 1 . . . . . 128 ILE CG1 . 54026 1 734 . 1 . 1 128 128 ILE CG2 C 13 17.019 1 . 1 . . . . . 128 ILE CG2 . 54026 1 735 . 1 . 1 128 128 ILE N N 15 118.821 1 . 1 . . . . . 128 ILE N . 54026 1 736 . 1 . 1 129 129 GLU H H 1 8.108 1 . 1 . . . . . 129 GLU HN . 54026 1 737 . 1 . 1 129 129 GLU HA H 1 4.123 1 . 1 . . . . . 129 GLU HA . 54026 1 738 . 1 . 1 129 129 GLU HB2 H 1 2.135 1 . 1 . . . . . 129 GLU HB2 . 54026 1 739 . 1 . 1 129 129 GLU HB3 H 1 1.998 1 . 1 . . . . . 129 GLU HB3 . 54026 1 740 . 1 . 1 129 129 GLU HG2 H 1 2.392 1 . 1 . . . . . 129 GLU HG2 . 54026 1 741 . 1 . 1 129 129 GLU CA C 13 57.72 1 . 1 . . . . . 129 GLU CA . 54026 1 742 . 1 . 1 129 129 GLU CB C 13 30.009 1 . 1 . . . . . 129 GLU CB . 54026 1 743 . 1 . 1 129 129 GLU CG C 13 36.993 1 . 1 . . . . . 129 GLU CG . 54026 1 744 . 1 . 1 129 129 GLU N N 15 119.345 1 . 1 . . . . . 129 GLU N . 54026 1 745 . 1 . 1 130 130 GLN H H 1 7.761 1 . 1 . . . . . 130 GLN HN . 54026 1 746 . 1 . 1 130 130 GLN HA H 1 4.317 1 . 1 . . . . . 130 GLN HA . 54026 1 747 . 1 . 1 130 130 GLN HB2 H 1 2.178 1 . 1 . . . . . 130 GLN HB2 . 54026 1 748 . 1 . 1 130 130 GLN HB3 H 1 2.044 1 . 1 . . . . . 130 GLN HB3 . 54026 1 749 . 1 . 1 130 130 GLN HG2 H 1 2.404 1 . 1 . . . . . 130 GLN HG2 . 54026 1 750 . 1 . 1 130 130 GLN CA C 13 56.13 1 . 1 . . . . . 130 GLN CA . 54026 1 751 . 1 . 1 130 130 GLN CB C 13 29.138 1 . 1 . . . . . 130 GLN CB . 54026 1 752 . 1 . 1 130 130 GLN CG C 13 34.034 1 . 1 . . . . . 130 GLN CG . 54026 1 753 . 1 . 1 130 130 GLN N N 15 119.064 1 . 1 . . . . . 130 GLN N . 54026 1 754 . 1 . 1 131 131 SER H H 1 7.777 1 . 1 . . . . . 131 SER HN . 54026 1 755 . 1 . 1 131 131 SER CA C 13 60.41 1 . 1 . . . . . 131 SER CA . 54026 1 756 . 1 . 1 131 131 SER CB C 13 64.876 1 . 1 . . . . . 131 SER CB . 54026 1 757 . 1 . 1 131 131 SER N N 15 122.34 1 . 1 . . . . . 131 SER N . 54026 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 54026 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name 'BsNusB HMQC Peak List' _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HMQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 A23N-A23HN 126.456 8.242 A72N-A72HN 125.399 8.723 E90N-E90HN 124.644 8.5 A113N-A113HN 123.675 7.777 A89N-A89HN 123.523 7.337 A27N-A27HN 123.399 8.145 A101N-A101HN 123.246 7.879 A105N-A105HN 123.017 8.455 Q52N-Q52HN 122.882 7.224 S131N-S131HN 122.342 7.778 E57N-E57HN 122.144 7.665 V24N-V24HN 121.836 8.431 V48N-V48HN 121.737 7.35 I124N-I124HN 121.711 7.822 D75N-D75HN 121.392 6.735 L55N-L55HN 121.24 8.605 N123N-N123HN 121.253 7.106 A13N-A13HN 121.218 8.085 D127N-D127HN 121.165 7.547 I92N-I92HN 121.126 7.315 F116N-F116HN 120.96 7.957 L63N-L63HN 120.936 7.404 V96N-V96HN 120.927 7.05 V120N-V120HN 120.918 7.445 A77N-A77HN 120.755 7.434 Q54N-Q54HN 120.686 7.946 D56N-D56HN 120.262 8.913 V74N-V74HN 120.209 8.983 E85N-E85HN 119.989 8.391 K61N-K61HN 119.877 7.226 K125N-K125HN 119.84 8.463 L104N-L104HN 119.729 8.086 M58N-M58HN 119.718 7.739 A82N-A82HN 119.399 8.445 A83N-A83HN 119.374 8.735 D110N-D110HN 119.374 8.523 E129N-E129HN 119.334 8.109 L81N-L81HN 119.32 8.188 E103N-E103HN 119.286 7.666 Q130N-Q130HN 119.05 7.762 K106N-K106HN 118.847 8.239 I128N-I128HN 118.815 8.049 E100N-E100HN 118.7 8.727 V19N-V19HN 118.492 8.056 L44N-L44HN 118.312 7.581 V117N-V117HN 118.325 8.914 Q43N-Q43HN 118.101 7.919 A87N-A87HN 118.072 8.057 R76N-R76HN 118.044 8.146 Y84N-Y84HN 118.029 8.441 I102N-I102HN 117.991 7.725 R80N-R80HN 117.727 8.254 N99N-N99HN 117.703 7.831 I22N-I22HN 117.342 6.97 L79N-L79HN 117.317 8.289 I78N-I78HN 117.158 8.141 L14N-L14HN 116.983 8.53 I59N-I59HN 116.945 8.36 R107N-R107HN 116.87 7.511 L121N-L121HN 116.54 8.405 N118N-N118HN 116.449 8.071 M86N-M86HN 116.218 8.634 D53N-D53HN 116.179 8.575 Q12N-Q12HN 116.011 7.376 S97N-S97HN 115.909 7.531 D91N-D91HN 115.462 8.836 H62N-H62HN 115.411 7.329 S20N-S20HN 115.345 7.729 N95N-N95HN 115.25 8.678 V45N-V45HN 115.243 7.089 N25N-N25HN 115.013 8.479 F15N-F15HN 114.288 8.197 F108N-F108HN 113.505 8.348 Y88N-Y88HN 112.956 8.192 H46N-H46HN 113.632 7.797 H51N-H51HN 114.29 7.351 T114N-T114HN 111.179 8.229 G47N-G47HN 110.013 7.959 G109N-G109HN 108.614 7.967 G119N-G119HN 106.852 7.902 E26N-E26HN 120.209 7.032 L49N-L49HN 114.634 7.214 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 1 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54026 1 2 $software_2 . . 54026 1 3 $software_3 . . 54026 1 stop_ save_ save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 54026 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name 'BsNusB HNCACB Peak List' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 S131N-S131HN-S131CA 122.342 7.778 60.41 S131N-S131HN-S131CB 122.341 7.778 64.876 Q130N-Q130HN-Q130CA 119.061 7.761 56.164 Q130N-Q130HN-Q130CB 119.056 7.762 29.106 E129N-E129HN-E129CB 119.332 8.108 29.984 E129N-E129HN-E129CA 119.334 8.108 57.743 I128N-I128HN-I128CB 118.809 8.047 38.352 I128N-I128HN-I128CA 118.805 8.047 63.888 D127N-D127HN-D127CB 121.153 7.547 41.141 D127N-D127HN-D127CA 121.158 7.546 56.641 V48N-V48HN-V48CB 121.749 7.352 30.7 V48N-V48HN-V48CA 121.738 7.351 66.422 G47N-G47HN-G47CA 110.011 7.96 47.076 H46N-H46HN-H46CB 113.661 7.797 29.781 H46N-H46HN-H46CA 113.661 7.798 59.4 V45N-V45HN-V45CA 115.256 7.088 66.943 V45N-V45HN-V45CB 115.292 7.086 31.691 L44N-L44HN-L44CA 118.25 7.588 57.755 L44N-L44HN-L44CB 118.219 7.59 42.403 Q43N-Q43HN-Q43CA 118.107 7.92 58.615 Q43N-Q43HN-Q43CB 118.101 7.92 27.874 V120N-V120HN-V120CB 120.944 7.451 31.893 V120N-V120HN-V120CA 120.958 7.451 66.457 G119N-G119HN-G119CA 106.862 7.904 47.458 N118N-N118HN-N118CB 116.429 8.07 39.516 N118N-N118HN-N118CA 116.436 8.07 57.171 V117N-V117HN-V117CA 118.338 8.919 66.437 V117N-V117HN-V117CB 118.339 8.915 31.364 F116N-F116HN-F116CA 120.938 7.962 60.48 D110N-D110HN-D110CB 119.398 8.524 41.084 D110N-D110HN-D110CA 119.393 8.523 53.211 G109N-G109HN-G109CA 108.625 7.967 44.251 F108N-F108HN-F108CB 113.506 8.35 41.102 F108N-F108HN-F108CA 113.511 8.35 58.516 R107N-R107HN-R107CB 116.88 7.511 30.97 R107N-R107HN-R107CA 116.87 7.511 58.289 K106N-K106HN-K106CB 118.814 8.234 32.805 K106N-K106HN-K106CA 118.839 8.237 59.012 A105N-A105HN-A105CB 123 8.457 17.484 A105N-A105HN-A105CA 123.009 8.458 55.223 L104N-L104HN-L104CB 119.722 8.084 41.961 L104N-L104HN-L104CA 119.684 8.083 58.128 E103N-E103HN-E103CA 119.24 7.666 59.381 E103N-E103HN-E103CB 119.219 7.667 28.593 I102N-I102HN-I102CB 117.99 7.725 37.08 I102N-I102HN-I102CA 117.994 7.724 64.743 A101N-A101HN-A101CA 123.244 7.881 55.211 A101N-A101HN-A101CB 123.237 7.881 19.335 A83N-A83HN-A83CB 119.368 8.735 17.658 A83N-A83HN-A83CA 119.371 8.735 55.597 A82N-A82HN-A82CB 119.4 8.446 20.454 A82N-A82HN-A82CA 119.394 8.446 55.009 L81N-L81HN-L81CA 119.325 8.186 58.937 L81N-L81HN-L81CB 119.318 8.187 42.59 R80N-R80HN-R80CB 117.731 8.254 31.006 R80N-R80HN-R80CA 117.735 8.254 61.052 L79N-L79HN-L79CB 117.308 8.289 42.267 L79N-L79HN-L79CA 117.318 8.288 58.313 I78N-I78HN-I78CA 117.146 8.139 66.294 I78N-I78HN-I78CB 117.152 8.139 38.387 A77N-A77HN-A77CB 120.739 7.434 18.084 A77N-A77HN-A77CA 120.738 7.434 55.408 R76N-R76HN-R76CB 118.046 8.142 30.188 R76N-R76HN-R76CA 118.043 8.142 60.514 D75N-D75HN-D75CB 121.377 6.737 39.668 D75N-D75HN-D75CA 121.389 6.737 57.843 V74N-V74HN-V74CA 120.227 8.984 66.593 V74N-V74HN-V74CB 120.22 8.984 31.634 Y84N-Y84HN-Y84CB 118.016 8.444 38.144 Y84N-Y84HN-Y84CA 118.019 8.442 62.143 E85N-E85HN-E85CA 119.947 8.392 60.299 E85N-E85HN-E85CB 119.942 8.391 30.521 M86N-M86HN-M86CB 116.208 8.632 34.164 M86N-M86HN-M86CA 116.226 8.634 59.094 A87N-A87HN-A87CB 118.094 8.056 19.516 A87N-A87HN-A87CA 118.108 8.056 53.493 Y88N-Y88HN-Y88CB 112.971 8.19 39.773 Y88N-Y88HN-Y88CA 112.96 8.19 59.209 A89N-A89HN-A89CA 123.476 7.338 51.085 E90N-E90HN-E90CB 124.629 8.501 29.67 E90N-E90HN-E90CA 124.642 8.501 58.539 D91N-D91HN-D91CB 115.445 8.833 39.869 D91N-D91HN-D91CA 115.427 8.834 54.163 I92N-I92HN-I92CB 121.129 7.316 40.191 I92N-I92HN-I92CA 121.132 7.316 58.111 T114N-T114HN-T114CB 111.214 8.228 66.372 T114N-T114HN-T114CA 111.141 8.231 68.011 A113N-A113HN-A113CA 123.659 7.783 55.751 A113N-A113HN-A113CB 123.666 7.777 19.839 S97N-S97HN-S97CB 115.932 7.532 62.143 S97N-S97HN-S97CA 115.926 7.532 63.303 V96N-V96HN-V96CA 120.934 7.048 66.18 V96N-V96HN-V96CB 120.933 7.048 31.338 N95N-N95HN-N95CB 115.237 8.677 37.391 N95N-N95HN-N95CA 115.243 8.677 56.366 A13N-A13HN-A13CB 121.218 8.084 17.817 A13N-A13HN-A13CA 121.222 8.083 55.284 Q12N-Q12HN-Q12CB 116.006 7.378 28.082 Q12N-Q12HN-Q12CA 115.999 7.377 58.966 L14N-L14HN-L14CA 117.003 8.532 57.949 L14N-L14HN-L14CB 117.013 8.532 41.443 F15N-F15HN-F15CA 114.295 8.195 62.673 F15N-F15HN-F15CB 114.294 8.197 40.997 A23N-A23HN-A23CB 126.457 8.242 19.353 A23N-A23HN-A23CA 126.458 8.242 52.073 I22N-I22HN-I22CB 117.392 6.964 39.152 I22N-I22HN-I22CA 117.37 6.968 60.527 V24N-V24HN-V24CB 121.831 8.436 31.406 V24N-V24HN-V24CA 121.807 8.434 66.538 A72N-A72HN-A72CB 125.359 8.719 18.589 A72N-A72HN-A72CA 125.381 8.721 52.542 A27N-A27HN-A27CA 123.388 8.143 55.071 A27N-A27HN-A27CB 123.395 8.142 18.492 E26N-E26HN-E26CA 120.209 7.032 58.594 E26N-E26HN-E26CB 120.209 7.032 29.428 N25N-N25HN-N25CB 115.06 8.48 37.13 N25N-N25HN-N25CA 115.034 8.481 56.514 E57N-E57HN-E57CB 122.12 7.673 29.49 E57N-E57HN-E57CA 122.137 7.665 59.753 D56N-D56HN-D56CB 120.265 8.913 39.328 D56N-D56HN-D56CA 120.256 8.913 57.639 L55N-L55HN-L55CA 121.253 8.605 57.811 L55N-L55HN-L55CB 121.25 8.606 40.988 Q54N-Q54HN-Q54CB 120.67 7.946 28.586 Q54N-Q54HN-Q54CA 120.676 7.945 59.291 D53N-D53HN-D53CA 116.195 8.576 58.062 D53N-D53HN-D53CB 116.191 8.576 39.576 Q52N-Q52HN-Q52CA 122.859 7.223 62.053 Q52N-Q52HN-Q52CB 122.866 7.223 30.38 H51N-H51HN-H51CB 114.281 7.352 29.259 H51N-H51HN-H51CA 114.279 7.352 55.791 K125N-K125HN-K125CB 119.826 8.466 32.259 K125N-K125HN-K125CA 119.818 8.466 60.374 I124N-I124HN-I124CB 121.698 7.824 37.832 I124N-I124HN-I124CA 121.709 7.824 65.94 N123N-N123HN-N123CA 121.277 7.105 55.819 N123N-N123HN-N123CB 121.272 7.105 37.038 M58N-M58HN-M58CB 119.716 7.739 33.498 M58N-M58HN-M58CA 119.713 7.739 59.403 I59N-I59HN-I59CB 116.928 8.362 39.266 I59N-I59HN-I59CA 116.907 8.362 65.549 L121N-L121HN-L121CA 116.558 8.407 57.845 L121N-L121HN-L121CB 116.559 8.408 40.952 L63N-L63HN-L63CB 120.943 7.404 42.355 L63N-L63HN-L63CA 120.935 7.404 55.021 H62N-H62HN-H62CA 115.417 7.331 56.348 H62N-H62HN-H62CB 115.42 7.33 32.445 K61N-K61HN-K61CA 119.894 7.227 58.716 K61N-K61HN-K61CB 119.893 7.227 32.192 S20N-S20HN-S20CB 115.372 7.728 65.657 S20N-S20HN-S20CA 115.362 7.729 57.924 V19N-V19HN-V19CB 118.519 8.058 32.606 V19N-V19HN-V19CA 118.492 8.054 63.811 L49N-L49HN-L49CB 114.619 7.214 41.126 L49N-L49HN-L49CA 114.638 7.212 57.836 E100N-E100HN-E100CA 118.709 8.725 58.931 E100N-E100HN-E100CB 118.709 8.725 28.595 N99N-N99HN-N99CA 117.703 7.832 56.63 N99N-N99HN-N99CB 117.706 7.832 38.278 A89N-A89HN-A89CB 123.48 7.337 18.051 F116N-F116HN-F116CB 120.96 7.961 39.532 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 2 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 2 3 . . C 13 C . 'not observed' 65.5003 ppm . . . . . . 54026 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54026 2 2 $software_2 . . 54026 2 3 $software_3 . . 54026 2 stop_ save_ save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 54026 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name 'BsNusB (H)CC(CO)NH Peak List' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '3D H(CCO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 S131N-S131HN-Q130CA 122.334 7.778 56.097 S131N-S131HN-Q130CG 122.335 7.778 34.034 S131N-S131HN-Q130CB 122.332 7.778 29.17 Q130N-Q130HN-E129CA 119.072 7.761 57.698 Q130N-Q130HN-E129CG 119.068 7.762 36.993 Q130N-Q130HN-E129CB 119.06 7.762 30.034 E129N-E129HN-I128CA 119.344 8.107 63.9 E129N-E129HN-I128CB 119.314 8.109 38.47 E129N-E129HN-I128CG1 119.352 8.109 28.277 E129N-E129HN-I128CG2 119.339 8.107 17.019 I128N-I128HN-D127CB 118.825 8.046 41.216 I128N-I128HN-D127CA 118.806 8.049 56.828 D127N-D127HN-S126CB 121.149 7.547 63.103 D127N-D127HN-S126CA 121.175 7.546 61.599 K125N-K125HN-I124CA 119.825 8.465 65.756 K125N-K125HN-I124CB 119.822 8.465 38.102 K125N-K125HN-I124CG1 119.858 8.463 29.224 K125N-K125HN-I124CG2 119.811 8.465 16.847 I124N-I124HN-N123CA 121.731 7.824 55.886 I124N-I124HN-N123CB 121.681 7.824 37.125 N123N-N123HN-S122CA 121.271 7.105 62.64 L121N-L121HN-V120CG1 116.559 8.408 22.248 L121N-L121HN-V120CA 116.56 8.407 66.596 L121N-L121HN-V120CB 116.602 8.413 31.764 V120N-V120HN-G119CA 120.957 7.451 47.511 G119N-G119HN-N118CA 106.888 7.902 57.069 G119N-G119HN-N118CB 106.891 7.903 39.546 N118N-N118HN-V117CA 116.434 8.07 66.545 N118N-N118HN-V117CB 116.482 8.066 31.491 N118N-N118HN-V117CG1 116.397 8.065 22.372 N118N-N118HN-V117CG2 116.461 8.071 21.235 V117N-V117HN-F116CA 118.325 8.91 60.48 V117N-V117HN-F116CB 118.331 8.914 39.523 F116N-F116HN-K115CA 120.969 7.962 59.274 F116N-F116HN-K115CB 120.924 7.96 32.584 F116N-F116HN-K115CD 120.93 7.966 29.434 F116N-F116HN-K115CG 121 7.956 25.474 T114N-T114HN-A113CB 111.187 8.224 19.998 T114N-T114HN-A113CA 111.187 8.22 55.895 A113N-A113HN-K112CG 123.654 7.779 24.983 A113N-A113HN-K112CD 123.694 7.78 29.074 A113N-A113HN-K112CB 123.638 7.78 32.555 A113N-A113HN-K112CA 123.667 7.778 57.192 D110N-D110HN-G109CA 119.394 8.523 44.166 G109N-G109HN-F108CA 108.59 7.966 58.546 G109N-G109HN-F108CB 108.607 7.967 41.149 F108N-F108HN-R107CA 113.51 8.348 58.304 F108N-F108HN-R107CD 113.54 8.346 43.454 F108N-F108HN-R107CB 113.507 8.347 31.1 F108N-F108HN-R107CG 113.495 8.351 27.168 R107N-R107HN-K106CB 116.88 7.511 32.896 R107N-R107HN-K106CD 116.852 7.509 29.667 R107N-R107HN-K106CG 116.876 7.509 25.449 R107N-R107HN-K106CA 116.877 7.511 59.133 K106N-K106HN-A105CA 118.826 8.231 55.372 K106N-K106HN-A105CB 118.833 8.233 17.552 A105N-A105HN-L104CA 123.01 8.459 58.185 A105N-A105HN-L104CB 123.023 8.455 42.068 A105N-A105HN-L104CG 123.001 8.46 26.264 A105N-A105HN-L104CD1 123.003 8.454 23.587 L104N-L104HN-E103CA 119.731 8.085 59.369 L104N-L104HN-E103CG 119.747 8.085 35.753 L104N-L104HN-E103CB 119.723 8.083 28.58 E103N-E103HN-I102CA 119.28 7.666 64.644 E103N-E103HN-I102CG2 119.26 7.666 17.894 E103N-E103HN-I102CD1 119.248 7.669 13.208 E103N-E103HN-I102CG1 119.294 7.671 29.558 I102N-I102HN-A101CB 117.998 7.724 19.444 I102N-I102HN-A101CA 117.991 7.725 55.288 A101N-A101HN-E100CA 123.245 7.881 58.806 A101N-A101HN-E100CG 123.254 7.881 36.201 A101N-A101HN-E100CB 123.242 7.879 28.753 E100N-E100HN-N99CB 118.721 8.724 38.353 E100N-E100HN-N99CA 118.694 8.725 56.812 N99N-N99HN-M98CA 117.718 7.831 59.374 N99N-N99HN-M98CB 117.718 7.832 32.454 S97N-S97HN-V96CA 115.913 7.531 66.152 S97N-S97HN-V96CB 115.91 7.534 31.489 S97N-S97HN-V96CG1 115.901 7.533 22.38 S97N-S97HN-V96CG2 115.916 7.532 20.898 V96N-V96HN-N95CA 120.907 7.049 56.372 V96N-V96HN-N95CB 120.94 7.049 37.468 N95N-N95HN-V94CA 115.222 8.677 66.163 N95N-N95HN-V94CB 115.258 8.683 31.794 N95N-N95HN-V94CG2 115.235 8.676 21.875 N95N-N95HN-V94CG1 115.258 8.674 22.577 I92N-I92HN-D91CB 121.115 7.316 39.982 I92N-I92HN-D91CA 121.132 7.318 54.333 D91N-D91HN-E90CA 115.474 8.836 58.5 D91N-D91HN-E90CG 115.461 8.836 36.074 D91N-D91HN-E90CB 115.462 8.837 29.707 E90N-E90HN-A89CA 124.652 8.503 51.255 E90N-E90HN-A89CB 124.657 8.502 18.14 A89N-A89HN-Y88CA 123.523 7.336 59.206 A89N-A89HN-Y88CB 123.515 7.339 39.844 Y88N-Y88HN-A87CA 112.954 8.189 53.461 Y88N-Y88HN-A87CB 112.975 8.19 19.616 A87N-A87HN-M86CA 118.067 8.055 59.069 A87N-A87HN-M86CB 118.089 8.053 34.136 A87N-A87HN-M86CG 118.079 8.054 32.933 M86N-M86HN-E85CA 116.228 8.633 60.156 M86N-M86HN-E85CG 116.229 8.635 37.261 M86N-M86HN-E85CB 116.276 8.637 30.687 E85N-E85HN-Y84CA 119.954 8.392 62.23 E85N-E85HN-Y84CB 119.973 8.391 38.211 Y84N-Y84HN-A83CA 118.019 8.442 55.72 Y84N-Y84HN-A83CB 118.024 8.442 17.722 A83N-A83HN-A82CB 119.384 8.735 20.514 A83N-A83HN-A82CA 119.389 8.735 55 A82N-A82HN-L81CA 119.442 8.444 58.776 A82N-A82HN-L81CB 119.416 8.447 42.636 A82N-A82HN-L81CG 119.414 8.445 26.168 A82N-A82HN-L81CD1 119.439 8.452 22.636 L81N-L81HN-R80CD 119.367 8.182 42.481 L81N-L81HN-R80CA 119.319 8.187 61.131 L81N-L81HN-R80CB 119.301 8.184 31.148 L81N-L81HN-R80CG 119.315 8.188 28.674 R80N-R80HN-L79CG 117.7 8.254 26.062 R80N-R80HN-L79CB 117.738 8.253 42.298 R80N-R80HN-L79CA 117.736 8.254 58.352 R80N-R80HN-L79CD1 117.852 8.257 22.817 R80N-R80HN-L79CD1 117.734 8.255 22.849 L79N-L79HN-I78CA 117.298 8.288 66.372 L79N-L79HN-I78CB 117.285 8.29 38.425 L79N-L79HN-I78CG1 117.271 8.292 30.43 L79N-L79HN-I78CG2 117.318 8.286 17.906 L79N-L79HN-I78CD1 117.326 8.285 13.427 I78N-I78HN-A77CA 117.158 8.141 55.419 I78N-I78HN-A77CB 117.152 8.138 18.182 A77N-A77HN-R76CA 120.738 7.434 60.408 A77N-A77HN-R76CB 120.734 7.432 30.349 A77N-A77HN-R76CG 120.758 7.433 28.151 E103N-E103HN-I102CB 119.26 7.666 37.184 R76N-R76HN-D75CA 118.058 8.141 57.826 R76N-R76HN-D75CB 118.058 8.142 39.764 D75N-D75HN-V74CA 121.391 6.737 66.677 D75N-D75HN-V74CB 121.362 6.735 31.824 D75N-D75HN-V74CG1 121.379 6.738 22.871 D75N-D75HN-V74CG2 121.431 6.738 20.665 V74N-V74HN-N73CB 120.215 8.982 38.658 V74N-V74HN-N73CA 120.209 8.987 57.242 A72N-A72HN-I71CA 125.421 8.721 60.833 A72N-A72HN-I71CB 125.399 8.723 38.399 A72N-A72HN-I71CG2 125.424 8.725 17.864 L63N-L63HN-H62CA 120.977 7.403 56.208 L63N-L63HN-H62CB 120.96 7.405 32.547 H62N-H62HN-K61CA 115.417 7.33 58.674 H62N-H62HN-K61CB 115.408 7.331 32.27 H62N-H62HN-K61CD 115.426 7.333 29.494 H62N-H62HN-K61CG 115.417 7.329 24.214 I59N-I59HN-M58CA 116.943 8.362 59.41 I59N-I59HN-M58CB 116.957 8.366 33.673 I59N-I59HN-M58CG 116.941 8.361 31.565 M58N-M58HN-E57CA 119.721 7.739 59.796 M58N-M58HN-E57CG 119.719 7.739 36.245 M58N-M58HN-E57CB 119.754 7.738 29.571 E57N-E57HN-D56CB 122.121 7.665 39.376 E57N-E57HN-D56CA 122.144 7.665 57.807 D56N-D56HN-L55CA 120.257 8.917 57.817 D56N-D56HN-L55CB 120.261 8.913 41.106 D56N-D56HN-L55CG 120.266 8.916 28.077 D56N-D56HN-L55CD1 120.274 8.915 26.04 D56N-D56HN-L55CD2 120.208 8.915 21.567 L55N-L55HN-Q54CA 121.245 8.605 59.349 L55N-L55HN-Q54CG 121.248 8.606 34.701 L55N-L55HN-Q54CB 121.251 8.605 28.582 Q54N-Q54HN-D53CA 120.663 7.943 58.021 Q54N-Q54HN-D53CB 120.663 7.944 39.702 D53N-D53HN-Q52CA 116.192 8.575 62.078 D53N-D53HN-Q52CG 116.197 8.574 34.743 D53N-D53HN-Q52CB 116.187 8.575 30.508 Q52N-Q52HN-H51CA 122.884 7.223 55.825 Q52N-Q52HN-H51CB 122.876 7.223 29.332 H51N-H51HN-E50CA 114.275 7.352 58.737 H51N-H51HN-E50CG 114.273 7.351 35.305 H51N-H51HN-E50CB 114.291 7.349 29.856 L49N-L49HN-V48CA 114.643 7.215 66.512 L49N-L49HN-V48CG1 114.67 7.212 23.426 L49N-L49HN-V48CG2 114.66 7.217 22.371 V48N-V48HN-G47CA 121.733 7.351 47.049 G47N-G47HN-H46CA 109.978 7.964 59.464 G47N-G47HN-H46CB 109.984 7.96 29.846 H46N-H46HN-V45CA 113.644 7.798 66.946 H46N-H46HN-V45CG1 113.677 7.8 23.667 H46N-H46HN-V45CG2 113.618 7.795 20.542 H46N-H46HN-V45CB 113.647 7.795 31.866 V45N-V45HN-L44CA 115.26 7.089 57.597 V45N-V45HN-L44CB 115.261 7.091 42.526 V45N-V45HN-L44CG 115.243 7.089 26.378 V45N-V45HN-L44CD1 115.243 7.088 25.669 L44N-L44HN-Q43CA 118.244 7.585 58.551 Q43N-Q43HN-E42CA 118.108 7.92 60.326 Q43N-Q43HN-E42CG 118.109 7.922 37.602 Q43N-Q43HN-E42CB 118.068 7.92 29.73 A27N-A27HN-E26CG 123.38 8.142 36.813 A27N-A27HN-E26CA 123.399 8.145 58.605 A27N-A27HN-E26CB 123.399 8.14 29.402 V24N-V24HN-A23CA 121.773 8.431 52.182 V24N-V24HN-A23CB 121.804 8.432 19.407 A23N-A23HN-I22CA 126.45 8.243 60.413 A23N-A23HN-I22CB 126.44 8.236 39.217 A23N-A23HN-I22CG1 126.444 8.239 27.346 A23N-A23HN-I22CG2 126.419 8.238 17.432 A23N-A23HN-I22CD1 126.478 8.234 12.974 I22N-I22HN-D21CA 117.377 6.973 54.619 I22N-I22HN-D21CB 117.342 6.97 39.883 S20N-S20HN-V19CA 115.345 7.728 63.745 S20N-S20HN-V19CB 115.33 7.728 32.614 S20N-S20HN-V19CG1 115.345 7.734 20.81 S20N-S20HN-V19CG2 115.345 7.732 20.275 F15N-F15HN-L14CA 114.292 8.195 57.834 F15N-F15HN-L14CB 114.288 8.196 41.458 F15N-F15HN-L14CG 114.304 8.197 27.443 F15N-F15HN-L14CD1 114.234 8.194 26.346 F15N-F15HN-L14CD2 114.288 8.199 22.932 L14N-L14HN-A13CA 117.019 8.534 55.419 L14N-L14HN-A13CB 117.001 8.532 17.906 A13N-A13HN-Q12CG 121.217 8.083 33.803 A13N-A13HN-Q12CA 121.219 8.082 59.069 A13N-A13HN-Q12CB 121.218 8.077 28.175 Q12N-Q12HN-L11CB 116 7.377 41.123 Q12N-Q12HN-L11CG 115.976 7.375 25.682 Q12N-Q12HN-L11CA 116.011 7.377 58.475 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 3 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 3 3 . . C 13 C . 'not observed' 60 ppm . . . . . . 54026 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54026 3 2 $software_2 . . 54026 3 3 $software_3 . . 54026 3 stop_ save_ save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 54026 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name 'BsNusB H(CC)(CO)NH Peak List' _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 S131N-S131HN-Q130HA 122.31 7.777 4.317 S131N-S131HN-Q130HG2 122.309 7.777 2.404 S131N-S131HN-Q130HB2 122.308 7.777 2.178 S131N-S131HN-Q130HB3 122.314 7.777 2.044 Q130N-Q130HN-E129HA 119.053 7.762 4.123 Q130N-Q130HN-E129HG2 119.046 7.761 2.392 Q130N-Q130HN-E129HB2 119.031 7.762 2.135 Q130N-Q130HN-E129HB3 119.052 7.762 1.998 E129N-E129HN-I128HA 119.319 8.108 3.789 E129N-E129HN-I128HB 119.323 8.109 1.85 E129N-E129HN-I128HG12 119.308 8.108 1.524 E129N-E129HN-I128HG13 119.345 8.11 1.13 E129N-E129HN-I128QD1 119.325 8.108 0.783 I128N-I128HN-D127HA 118.806 8.043 4.421 I128N-I128HN-D127HB2 118.801 8.046 2.869 I128N-I128HN-D127HB3 118.795 8.046 2.768 D127N-D127HN-S126HA 121.1 7.545 4.21 D127N-D127HN-S126HB2 121.128 7.547 3.9 K125N-K125HN-I124QG2 119.81 8.463 0.816 K125N-K125HN-I124HB 119.806 8.464 1.668 K125N-K125HN-I124HA 119.813 8.465 3.364 I124N-I124HN-N123HA 121.698 7.824 4.322 I124N-I124HN-N123HB2 121.673 7.824 2.551 I124N-I124HN-N123HB3 121.667 7.824 2.096 N123N-N123HN-S122HB2 121.237 7.105 3.906 N123N-N123HN-S122HB3 121.238 7.105 3.782 L121N-L121HN-V120HA 116.536 8.407 3.613 L121N-L121HN-V120HB 116.522 8.405 1.578 L121N-L121HN-V120QG1 116.554 8.404 0.769 L121N-L121HN-V120QG2 116.565 8.409 0.524 V120N-V120HN-G119HA1 120.9 7.447 3.919 V120N-V120HN-G119HA2 120.9 7.447 3.707 G119N-G119HN-N118HA 106.857 7.906 4.069 G119N-G119HN-N118HB2 106.855 7.904 2.722 G119N-G119HN-N118HB3 106.834 7.903 2.68 N118N-N118HN-V117HA 116.419 8.069 3.165 N118N-N118HN-V117HB 116.456 8.066 1.956 N118N-N118HN-V117QG1 116.434 8.066 0.933 N118N-N118HN-V117QG2 116.431 8.068 0.752 V117N-V117HN-F116HA 118.302 8.911 4.282 V117N-V117HN-F116HB2 118.311 8.915 3.224 V117N-V117HN-F116HB3 118.287 8.916 2.936 F116N-F116HN-K115HB2 120.942 7.955 1.832 F116N-F116HN-K115HG2 120.942 7.955 1.431 F116N-F116HN-K115HA 120.896 7.961 4.012 F116N-F116HN-K115HE2 120.942 7.962 2.523 F116N-F116HN-K115HD2 120.942 7.953 1.674 T114N-T114HN-A113HA 111.175 8.229 4.337 T114N-T114HN-A113QB 111.151 8.228 1.572 A113N-A113HN-K112HA 123.676 7.779 4.275 A113N-A113HN-K112HE2 123.679 7.777 2.68 A113N-A113HN-K112HB2 123.678 7.778 1.868 A113N-A113HN-K112HD2 123.709 7.782 1.64 A113N-A113HN-K112HG2 123.676 7.779 1.415 D110N-D110HN-G109HA1 119.401 8.526 4.33 D110N-D110HN-G109HA2 119.353 8.525 3.681 G109N-G109HN-F108HA 108.588 7.969 4.672 G109N-G109HN-F108HB2 108.593 7.966 3.175 G109N-G109HN-F108HB3 108.593 7.968 2.52 F108N-F108HN-R107HA 113.479 8.349 3.881 F108N-F108HN-R107HD2 113.477 8.346 2.873 F108N-F108HN-R107HB2 113.506 8.347 1.456 F108N-F108HN-R107HB3 113.486 8.35 1.167 F108N-F108HN-R107HG2 113.481 8.346 0.877 R107N-R107HN-K106HA 116.842 7.511 3.791 R107N-R107HN-K106HB2 116.846 7.511 1.806 R107N-R107HN-K106HD2 116.854 7.511 1.535 R107N-R107HN-K106HG2 116.846 7.512 1.34 K106N-K106HN-A105HA 118.829 8.245 3.844 K106N-K106HN-A105QB 118.829 8.247 1.349 A105N-A105HN-L104HA 122.989 8.458 4.154 A105N-A105HN-L104HB2 122.978 8.458 2.211 A105N-A105HN-L104HG 122.982 8.457 1.333 A105N-A105HN-L104QD1 122.982 8.458 0.9 L104N-L104HN-E103HA 119.712 8.083 3.965 L104N-L104HN-E103HG2 119.67 8.082 2.261 L104N-L104HN-E103HB2 119.689 8.085 2.069 E103N-E103HN-I102HA 119.236 7.666 3.535 E103N-E103HN-I102HB 119.246 7.668 2.015 E103N-E103HN-I102QG2 119.238 7.666 0.843 I102N-I102HN-A101HA 117.962 7.724 4.102 I102N-I102HN-A101QB 117.962 7.724 1.341 A101N-A101HN-E100HA 123.218 7.882 3.973 A101N-A101HN-E100HG2 123.236 7.88 2.054 A101N-A101HN-E100HB2 123.219 7.88 1.942 E100N-E100HN-N99HA 118.673 8.722 4.321 E100N-E100HN-N99HB2 118.681 8.726 2.908 E100N-E100HN-N99HB3 118.681 8.724 2.801 N99N-N99HN-M98HA 117.68 7.832 3.832 N99N-N99HN-M98HG2 117.697 7.833 2.473 N99N-N99HN-M98HB2 117.684 7.831 2.306 S97N-S97HN-V96HA 115.88 7.531 3.749 S97N-S97HN-V96HB 115.915 7.521 2.169 S97N-S97HN-V96QG1 115.84 7.529 0.942 V96N-V96HN-N95HA 120.897 7.049 4.252 V96N-V96HN-N95HB2 120.915 7.048 2.678 N95N-N95HN-V94HB 115.228 8.677 1.999 N95N-N95HN-V94HA 115.241 8.676 3.96 N95N-N95HN-V94QG1 115.232 8.677 0.977 I92N-I92HN-D91HA 121.069 7.314 4.366 I92N-I92HN-D91HB2 121.102 7.316 2.608 D91N-D91HN-E90HA 115.447 8.835 3.984 D91N-D91HN-E90HG2 115.424 8.834 2.157 D91N-D91HN-E90HB2 115.415 8.834 1.925 E90N-E90HN-A89HA 124.661 8.501 4.724 E90N-E90HN-A89QB 124.645 8.501 1.366 A89N-A89HN-Y88HA 123.469 7.337 4.381 A89N-A89HN-Y88HB2 123.473 7.339 2.62 A89N-A89HN-Y88HB3 123.462 7.338 1.917 Y88N-Y88HN-A87HA 112.943 8.189 3.979 Y88N-Y88HN-A87QB 112.941 8.19 0.81 A87N-A87HN-M86HA 118.06 8.056 4.038 A87N-A87HN-M86HG2 118.014 8.055 2.864 A87N-A87HN-M86HB2 118.051 8.058 1.817 M86N-M86HN-E85HA 116.196 8.635 3.454 M86N-M86HN-E85HG2 116.181 8.641 2.155 M86N-M86HN-E85HB2 116.168 8.635 1.997 E85N-E85HN-Y84HA 119.926 8.393 3.991 E85N-E85HN-Y84HB2 119.937 8.393 3.316 E85N-E85HN-Y84HB3 119.926 8.393 3.131 Y84N-Y84HN-A83HA 117.999 8.442 3.844 Y84N-Y84HN-A83QB 117.996 8.443 1.44 A83N-A83HN-A82HA 119.356 8.734 4.072 A83N-A83HN-A82QB 119.361 8.734 1.32 A82N-A82HN-L81HA 119.417 8.446 3.795 A82N-A82HN-L81HB2 119.413 8.444 1.787 A82N-A82HN-L81HB3 119.394 8.447 1.58 A82N-A82HN-L81QD1 119.409 8.444 0.735 L81N-L81HN-R80HA 119.294 8.186 3.745 L81N-L81HN-R80HD2 119.372 8.18 3.086 L81N-L81HN-R80HB2 119.302 8.185 1.843 L81N-L81HN-R80HG2 119.302 8.188 1.679 R80N-R80HN-L79HB2 117.729 8.253 2.033 R80N-R80HN-L79HG 117.72 8.253 1.089 R80N-R80HN-L79QD1 117.731 8.252 0.679 R80N-R80HN-L79HA 117.709 8.257 3.852 L79N-L79HN-I78HA 117.3 8.288 3.423 L79N-L79HN-I78HB 117.321 8.286 2.058 L79N-L79HN-I78HG12 117.28 8.292 1.875 L79N-L79HN-I78QD1 117.299 8.289 0.904 I78N-I78HN-A77HA 117.136 8.139 4.141 I78N-I78HN-A77QB 117.126 8.139 1.463 A77N-A77HN-R76HA 120.761 7.438 3.703 A77N-A77HN-R76HB2 120.765 7.434 1.948 A77N-A77HN-R76HG2 120.773 7.434 1.639 A77N-A77HN-R76HG3 120.687 7.43 1.384 R76N-R76HN-D75HA 117.998 8.142 4 R76N-R76HN-D75HB2 118.033 8.14 2.63 R76N-R76HN-D75HB3 118.02 8.141 2.442 D75N-D75HN-V74HA 121.367 6.737 3.696 D75N-D75HN-V74HB 121.327 6.737 1.878 D75N-D75HN-V74QG1 121.36 6.738 0.801 V74N-V74HN-N73HA 120.191 8.981 4.246 V74N-V74HN-N73HB2 120.191 8.982 2.659 V74N-V74HN-N73HB3 120.217 8.981 2.534 A72N-A72HN-I71HA 125.401 8.722 4.079 A72N-A72HN-I71HB 125.343 8.721 1.959 A72N-A72HN-I71HG12 125.383 8.722 1.38 A72N-A72HN-I71QG2 125.381 8.723 0.81 L63N-L63HN-H62HA 120.926 7.405 4.784 L63N-L63HN-H62HB2 120.926 7.404 3.408 L63N-L63HN-H62HB3 120.931 7.405 2.687 H62N-H62HN-K61HA 115.386 7.33 3.859 H62N-H62HN-K61HB2 115.379 7.329 1.58 H62N-H62HN-K61HB3 115.374 7.33 1.428 H62N-H62HN-K61HG2 115.392 7.329 0.986 H62N-H62HN-K61HG3 115.381 7.329 0.801 K61N-K61HN-S60HB2 119.859 7.226 3.864 K61N-K61HN-S60HA 119.859 7.226 4.042 I59N-I59HN-M58HA 116.915 8.362 4.028 I59N-I59HN-M58HG2 116.888 8.363 2.742 I59N-I59HN-M58HG3 116.901 8.363 2.556 I59N-I59HN-M58HB2 116.888 8.36 2.394 I59N-I59HN-M58HB3 116.959 8.36 2.204 M58N-M58HN-E57HA 119.694 7.739 4.014 M58N-M58HN-E57HG2 119.703 7.741 2.348 M58N-M58HN-E57HB2 119.71 7.739 2.156 E57N-E57HN-D56HA 122.117 7.663 4.327 E57N-E57HN-D56HB2 122.111 7.664 2.744 E57N-E57HN-D56HB3 122.107 7.664 2.485 D56N-D56HN-L55HA 120.248 8.911 4.151 D56N-D56HN-L55HB2 120.231 8.914 2.057 D56N-D56HN-L55HG 120.244 8.913 1.329 D56N-D56HN-L55QD1 120.245 8.908 1.178 D56N-D56HN-L55QD2 120.227 8.911 0.971 L55N-L55HN-Q54HA 121.223 8.605 4.149 L55N-L55HN-Q54HG2 121.243 8.605 2.492 L55N-L55HN-Q54HB2 121.231 8.605 2.328 Q54N-Q54HN-D53HA 120.663 7.944 4.31 Q54N-Q54HN-D53HB2 120.668 7.945 2.659 Q54N-Q54HN-D53HB3 120.668 7.945 2.549 D53N-D53HN-Q52HA 116.175 8.575 3.616 D53N-D53HN-Q52HG2 116.19 8.574 2.494 D53N-D53HN-Q52HG3 116.167 8.574 2.39 D53N-D53HN-Q52HB2 116.175 8.577 1.843 Q52N-Q52HN-H51HA 122.84 7.224 4.909 Q52N-Q52HN-H51HB2 122.841 7.224 3.451 Q52N-Q52HN-H51HB3 122.843 7.223 2.577 H51N-H51HN-E50HA 114.251 7.352 3.809 H51N-H51HN-E50HG2 114.248 7.351 1.84 H51N-H51HN-E50HB2 114.24 7.349 1.47 L49N-L49HN-V48HA 114.634 7.214 3.204 L49N-L49HN-V48QG1 114.615 7.216 0.697 L49N-L49HN-V48HB 114.617 7.213 1.835 V48N-V48HN-G47HA1 121.737 7.351 3.582 V48N-V48HN-G47HA2 121.753 7.35 3.075 G47N-G47HN-H46HA 110.013 7.959 4 G47N-G47HN-H46HB2 109.969 7.958 2.806 H46N-H46HN-V45HA 113.646 7.797 3.042 H46N-H46HN-V45HB 113.613 7.797 1.091 H46N-H46HN-V45QG1 113.665 7.8 0.412 H46N-H46HN-V45QG2 113.6 7.8 0.233 V45N-V45HN-L44HA 115.211 7.091 3.531 V45N-V45HN-L44HB2 115.231 7.094 1.548 V45N-V45HN-L44QD1 115.243 7.094 0.829 V45N-V45HN-L44QD2 115.243 7.094 0.648 L44N-L44HN-Q43HG2 118.312 7.582 2.546 L44N-L44HN-Q43HB2 118.312 7.581 2.336 L44N-L44HN-Q43HA 118.312 7.583 3.833 Q43N-Q43HN-E42HG3 118.084 7.917 2.453 Q43N-Q43HN-E42HB2 118.056 7.915 2.139 Q43N-Q43HN-E42HB3 118.084 7.919 1.934 Q43N-Q43HN-E42HG2 118.085 7.921 3.043 Q43N-Q43HN-E42HA 118.101 7.925 4.035 A27N-A27HN-E26HA 123.394 8.141 4.014 A27N-A27HN-E26HG2 123.381 8.145 2.151 A27N-A27HN-E26HB2 123.388 8.137 1.918 E26N-E26HN-N25HB2 120.157 7.033 2.696 E26N-E26HN-N25HA 120.265 7.031 4.313 N25N-N25HN-V24HA 114.987 8.481 3.402 N25N-N25HN-V24HB 114.937 8.476 1.855 N25N-N25HN-V24QG1 115.006 8.481 0.847 V24N-V24HN-A23HA 121.776 8.426 4.237 V24N-V24HN-A23QB 121.779 8.432 1.426 A23N-A23HN-I22HA 126.405 8.241 4.058 A23N-A23HN-I22HB 126.403 8.239 1.632 A23N-A23HN-I22HG12 126.428 8.241 1.316 A23N-A23HN-I22HG13 126.387 8.238 1.062 A23N-A23HN-I22QD1 126.417 8.239 0.729 I22N-I22HN-D21HB2 117.37 6.969 2.81 I22N-I22HN-D21HB3 117.353 6.969 2.475 S20N-S20HN-V19HA 115.348 7.728 3.898 S20N-S20HN-V19QG1 115.394 7.731 0.54 S20N-S20HN-V19QG2 115.345 7.73 0.438 S20N-S20HN-V19HB 115.345 7.73 1.845 V19N-V19HN-D18HA 118.492 8.056 3.667 V19N-V19HN-D18HB2 118.492 8.056 2.899 V19N-V19HN-D18HB3 118.492 8.055 2.758 F15N-F15HN-L14HA 114.246 8.194 3.796 F15N-F15HN-L14HB2 114.267 8.195 1.771 F15N-F15HN-L14HG 114.266 8.193 1.198 F15N-F15HN-L14QD1 114.251 8.192 0.655 L14N-L14HN-A13HA 116.973 8.534 4.08 L14N-L14HN-A13QB 116.989 8.535 1.295 A13N-A13HN-Q12HA 121.159 8.088 3.767 A13N-A13HN-Q12HG2 121.189 8.085 2.299 A13N-A13HN-Q12HB2 121.199 8.087 2.085 Q12N-Q12HN-L11HA 115.97 7.376 3.675 Q12N-Q12HN-L11HB2 115.987 7.383 1.695 Q12N-Q12HN-L11HB3 115.996 7.377 1.461 Q12N-Q12HN-L11HG 116.011 7.377 1.278 Q12N-Q12HN-L11QD1 116.011 7.376 0.503 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . N 15 N . 'not observed' 21.5 ppm . . . . . . 54026 4 2 . . H 1 HN . 'not observed' 16.0204 ppm . . . . . . 54026 4 3 . . H 1 H . 'not observed' 10.6 ppm . . . . . . 54026 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 . . 54026 4 2 $software_2 . . 54026 4 3 $software_3 . . 54026 4 stop_ save_