data_30608 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30608 _Entry.Title ; An order-to-disorder structural switch activates the FoxM1 transcription factor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-05-02 _Entry.Accession_date 2019-05-02 _Entry.Last_release_date 2019-05-20 _Entry.Original_release_date 2019-05-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30608 stop_ 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 A. Marceau A. H. . . 30608 2 S. Rubin S. M. . . 30608 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cell cycle' . 30608 'negative regulatory domain' . 30608 'transactivation domain' . 30608 'transcription factor' . 30608 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30608 spectral_peak_list 8 30608 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 189 30608 '15N chemical shifts' 71 30608 '1H chemical shifts' 71 30608 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 . . 2019-05-24 . original BMRB . 30608 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6OSW . 30608 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30608 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; An order-to-disorder structural switch activates the FoxM1 transcription factor ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 A. Marceau A. H. . . 30608 1 2 C. Brison C. . . . 30608 1 3 S. Nerli S. . . . 30608 1 4 H. Arsenault H. E. . . 30608 1 5 A. McShane A. C. . . 30608 1 6 E. Chen E. . . . 30608 1 7 H. Lee H. W. . . 30608 1 8 J. Benanti J. A. . . 30608 1 9 N. Sgourakis N. G. . . 30608 1 10 S. Rubin S. M. . . 30608 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30608 _Assembly.ID 1 _Assembly.Name 'Forkhead box M1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30608 1 2 entity_2 2 $entity_2 B B yes . . . . . . 30608 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30608 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GEFMRESPRRPIILKRRKLP FAKSTARSFPDGIRVMDHPT MPDTQVVVIPKSADLQSVIS VLTAKGKEAGPQGRNKFILL SGDTSAEEENLYFQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 1-106' _Entity.Mutation 'L19A, L104A, C87A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10515.116 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Forkhead box M1-like' na 30608 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30608 1 2 . GLU . 30608 1 3 . PHE . 30608 1 4 . MET . 30608 1 5 . ARG . 30608 1 6 . GLU . 30608 1 7 . SER . 30608 1 8 . PRO . 30608 1 9 . ARG . 30608 1 10 . ARG . 30608 1 11 . PRO . 30608 1 12 . ILE . 30608 1 13 . ILE . 30608 1 14 . LEU . 30608 1 15 . LYS . 30608 1 16 . ARG . 30608 1 17 . ARG . 30608 1 18 . LYS . 30608 1 19 . LEU . 30608 1 20 . PRO . 30608 1 21 . PHE . 30608 1 22 . ALA . 30608 1 23 . LYS . 30608 1 24 . SER . 30608 1 25 . THR . 30608 1 26 . ALA . 30608 1 27 . ARG . 30608 1 28 . SER . 30608 1 29 . PHE . 30608 1 30 . PRO . 30608 1 31 . ASP . 30608 1 32 . GLY . 30608 1 33 . ILE . 30608 1 34 . ARG . 30608 1 35 . VAL . 30608 1 36 . MET . 30608 1 37 . ASP . 30608 1 38 . HIS . 30608 1 39 . PRO . 30608 1 40 . THR . 30608 1 41 . MET . 30608 1 42 . PRO . 30608 1 43 . ASP . 30608 1 44 . THR . 30608 1 45 . GLN . 30608 1 46 . VAL . 30608 1 47 . VAL . 30608 1 48 . VAL . 30608 1 49 . ILE . 30608 1 50 . PRO . 30608 1 51 . LYS . 30608 1 52 . SER . 30608 1 53 . ALA . 30608 1 54 . ASP . 30608 1 55 . LEU . 30608 1 56 . GLN . 30608 1 57 . SER . 30608 1 58 . VAL . 30608 1 59 . ILE . 30608 1 60 . SER . 30608 1 61 . VAL . 30608 1 62 . LEU . 30608 1 63 . THR . 30608 1 64 . ALA . 30608 1 65 . LYS . 30608 1 66 . GLY . 30608 1 67 . LYS . 30608 1 68 . GLU . 30608 1 69 . ALA . 30608 1 70 . GLY . 30608 1 71 . PRO . 30608 1 72 . GLN . 30608 1 73 . GLY . 30608 1 74 . ARG . 30608 1 75 . ASN . 30608 1 76 . LYS . 30608 1 77 . PHE . 30608 1 78 . ILE . 30608 1 79 . LEU . 30608 1 80 . LEU . 30608 1 81 . SER . 30608 1 82 . GLY . 30608 1 83 . ASP . 30608 1 84 . THR . 30608 1 85 . SER . 30608 1 86 . ALA . 30608 1 87 . GLU . 30608 1 88 . GLU . 30608 1 89 . GLU . 30608 1 90 . ASN . 30608 1 91 . LEU . 30608 1 92 . TYR . 30608 1 93 . PHE . 30608 1 94 . GLN . 30608 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30608 1 . GLU 2 2 30608 1 . PHE 3 3 30608 1 . MET 4 4 30608 1 . ARG 5 5 30608 1 . GLU 6 6 30608 1 . SER 7 7 30608 1 . PRO 8 8 30608 1 . ARG 9 9 30608 1 . ARG 10 10 30608 1 . PRO 11 11 30608 1 . ILE 12 12 30608 1 . ILE 13 13 30608 1 . LEU 14 14 30608 1 . LYS 15 15 30608 1 . ARG 16 16 30608 1 . ARG 17 17 30608 1 . LYS 18 18 30608 1 . LEU 19 19 30608 1 . PRO 20 20 30608 1 . PHE 21 21 30608 1 . ALA 22 22 30608 1 . LYS 23 23 30608 1 . SER 24 24 30608 1 . THR 25 25 30608 1 . ALA 26 26 30608 1 . ARG 27 27 30608 1 . SER 28 28 30608 1 . PHE 29 29 30608 1 . PRO 30 30 30608 1 . ASP 31 31 30608 1 . GLY 32 32 30608 1 . ILE 33 33 30608 1 . ARG 34 34 30608 1 . VAL 35 35 30608 1 . MET 36 36 30608 1 . ASP 37 37 30608 1 . HIS 38 38 30608 1 . PRO 39 39 30608 1 . THR 40 40 30608 1 . MET 41 41 30608 1 . PRO 42 42 30608 1 . ASP 43 43 30608 1 . THR 44 44 30608 1 . GLN 45 45 30608 1 . VAL 46 46 30608 1 . VAL 47 47 30608 1 . VAL 48 48 30608 1 . ILE 49 49 30608 1 . PRO 50 50 30608 1 . LYS 51 51 30608 1 . SER 52 52 30608 1 . ALA 53 53 30608 1 . ASP 54 54 30608 1 . LEU 55 55 30608 1 . GLN 56 56 30608 1 . SER 57 57 30608 1 . VAL 58 58 30608 1 . ILE 59 59 30608 1 . SER 60 60 30608 1 . VAL 61 61 30608 1 . LEU 62 62 30608 1 . THR 63 63 30608 1 . ALA 64 64 30608 1 . LYS 65 65 30608 1 . GLY 66 66 30608 1 . LYS 67 67 30608 1 . GLU 68 68 30608 1 . ALA 69 69 30608 1 . GLY 70 70 30608 1 . PRO 71 71 30608 1 . GLN 72 72 30608 1 . GLY 73 73 30608 1 . ARG 74 74 30608 1 . ASN 75 75 30608 1 . LYS 76 76 30608 1 . PHE 77 77 30608 1 . ILE 78 78 30608 1 . LEU 79 79 30608 1 . LEU 80 80 30608 1 . SER 81 81 30608 1 . GLY 82 82 30608 1 . ASP 83 83 30608 1 . THR 84 84 30608 1 . SER 85 85 30608 1 . ALA 86 86 30608 1 . GLU 87 87 30608 1 . GLU 88 88 30608 1 . GLU 89 89 30608 1 . ASN 90 90 30608 1 . LEU 91 91 30608 1 . TYR 92 92 30608 1 . PHE 93 93 30608 1 . GLN 94 94 30608 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 30608 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAQAGAANRSLTEGFVLDTM NDSLSKILVDISFSGLEDED LGMGNISWSQFIPEAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 2 _Entity.Fragment 'residues 569-623' _Entity.Mutation 'L569A, V571A, L622A' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5950.556 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Forkhead box M1-like' na 30608 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 568 GLY . 30608 2 2 569 ALA . 30608 2 3 570 GLN . 30608 2 4 571 ALA . 30608 2 5 572 GLY . 30608 2 6 573 ALA . 30608 2 7 574 ALA . 30608 2 8 575 ASN . 30608 2 9 576 ARG . 30608 2 10 577 SER . 30608 2 11 578 LEU . 30608 2 12 579 THR . 30608 2 13 580 GLU . 30608 2 14 581 GLY . 30608 2 15 582 PHE . 30608 2 16 583 VAL . 30608 2 17 584 LEU . 30608 2 18 585 ASP . 30608 2 19 586 THR . 30608 2 20 587 MET . 30608 2 21 588 ASN . 30608 2 22 589 ASP . 30608 2 23 590 SER . 30608 2 24 591 LEU . 30608 2 25 592 SER . 30608 2 26 593 LYS . 30608 2 27 594 ILE . 30608 2 28 595 LEU . 30608 2 29 596 VAL . 30608 2 30 597 ASP . 30608 2 31 598 ILE . 30608 2 32 599 SER . 30608 2 33 600 PHE . 30608 2 34 601 SER . 30608 2 35 602 GLY . 30608 2 36 603 LEU . 30608 2 37 604 GLU . 30608 2 38 605 ASP . 30608 2 39 606 GLU . 30608 2 40 607 ASP . 30608 2 41 608 LEU . 30608 2 42 609 GLY . 30608 2 43 610 MET . 30608 2 44 611 GLY . 30608 2 45 612 ASN . 30608 2 46 613 ILE . 30608 2 47 614 SER . 30608 2 48 615 TRP . 30608 2 49 616 SER . 30608 2 50 617 GLN . 30608 2 51 618 PHE . 30608 2 52 619 ILE . 30608 2 53 620 PRO . 30608 2 54 621 GLU . 30608 2 55 622 ALA . 30608 2 56 623 LYS . 30608 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 30608 2 . ALA 2 2 30608 2 . GLN 3 3 30608 2 . ALA 4 4 30608 2 . GLY 5 5 30608 2 . ALA 6 6 30608 2 . ALA 7 7 30608 2 . ASN 8 8 30608 2 . ARG 9 9 30608 2 . SER 10 10 30608 2 . LEU 11 11 30608 2 . THR 12 12 30608 2 . GLU 13 13 30608 2 . GLY 14 14 30608 2 . PHE 15 15 30608 2 . VAL 16 16 30608 2 . LEU 17 17 30608 2 . ASP 18 18 30608 2 . THR 19 19 30608 2 . MET 20 20 30608 2 . ASN 21 21 30608 2 . ASP 22 22 30608 2 . SER 23 23 30608 2 . LEU 24 24 30608 2 . SER 25 25 30608 2 . LYS 26 26 30608 2 . ILE 27 27 30608 2 . LEU 28 28 30608 2 . VAL 29 29 30608 2 . ASP 30 30 30608 2 . ILE 31 31 30608 2 . SER 32 32 30608 2 . PHE 33 33 30608 2 . SER 34 34 30608 2 . GLY 35 35 30608 2 . LEU 36 36 30608 2 . GLU 37 37 30608 2 . ASP 38 38 30608 2 . GLU 39 39 30608 2 . ASP 40 40 30608 2 . LEU 41 41 30608 2 . GLY 42 42 30608 2 . MET 43 43 30608 2 . GLY 44 44 30608 2 . ASN 45 45 30608 2 . ILE 46 46 30608 2 . SER 47 47 30608 2 . TRP 48 48 30608 2 . SER 49 49 30608 2 . GLN 50 50 30608 2 . PHE 51 51 30608 2 . ILE 52 52 30608 2 . PRO 53 53 30608 2 . GLU 54 54 30608 2 . ALA 55 55 30608 2 . LYS 56 56 30608 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30608 _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 . 7955 organism . 'Danio rerio' Zebrafish . . Eukaryota Metazoa Danio rerio . . . . . . . . . . . 'foxm1, foxm1l' . 30608 1 2 2 $entity_2 . 7955 organism . 'Danio rerio' Zebrafish . . Eukaryota Metazoa Danio rerio . . . . . . . . . . . 'foxm1, foxm1l' . 30608 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30608 _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' . . 562 Escherichia coli . . . . . . . . . . 30608 1 2 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30608 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30608 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 270 uM [U-13C; U-15N; U-2H] FoxM1 NRD, 270 uM [U-13C; U-15N; U-2H] FoxM1 TAD, 20 mM sodium phosphate, 100 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FoxM1 NRD' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 270 . . uM . . . . 30608 1 2 'FoxM1 TAD' '[U-13C; U-15N; U-2H]' . . 2 $entity_2 . . 270 . . uM . . . . 30608 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30608 1 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30608 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30608 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 270 uM [U-13C; U-15N] FoxM1 NRD, 270 uM [U-13C] FoxM1 TAD, 20 mM sodium phosphate, 100 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FoxM1 NRD' '[U-13C; U-15N]' . . 1 $entity_1 . . 270 . . uM . . . . 30608 2 2 'FoxM1 TAD' [U-13C] . . 2 $entity_2 . . 270 . . uM . . . . 30608 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30608 2 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30608 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30608 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 270 uM [U-13C; U-15N; U-2H] FoxM1 NRD, 270 uM [U-13C; U-15N; U-2H] FoxM1 TAD, 20 mM sodium phosphate, 100 mM potassium chloride, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'FoxM1 NRD' '[U-13C; U-15N; U-2H]' . . 1 $entity_1 . . 270 . . uM . . . . 30608 3 2 'FoxM1 TAD' '[U-13C; U-15N; U-2H]' . . 2 $entity_2 . . 270 . . uM . . . . 30608 3 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30608 3 4 'potassium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 30608 3 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 30608 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 30608 1 pH 6.3 . pH 30608 1 pressure 1 . atm 30608 1 temperature 298 . K 30608 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30608 _Software.ID 1 _Software.Type . _Software.Name CS-ROSETTA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Shen, Vernon, Baker and Bax' . . 30608 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30608 1 'structure calculation' 30608 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30608 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30608 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30608 2 'peak picking' 30608 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30608 _Software.ID 3 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30608 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 30608 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30608 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30608 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30608 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30608 _Software.ID 5 _Software.Type . _Software.Name NMRDraw _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30608 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30608 5 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 30608 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30608 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA600 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30608 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 30608 1 2 NMR_spectrometer_2 Varian INOVA600 . 600 . . . 30608 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30608 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 TROSY-HNCO no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 2 TROSY-HN(CA)CO no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 3 TROSY-HNCA no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 4 TROSY-HN(CO)CA no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 5 TROSY-HNCB no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 6 'isotopomer-selective TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 7 'NOESY CM-NHN' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 8 'NOESY HNHAro-CMHM' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 9 'NOESY N-NHN' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 10 'NOESY HN-NHN' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 11 methyl-HSQC no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 12 HMQC no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 13 TROSY-HN(COCA)CB no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 14 'NOESY HM-CMHM' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 15 'NOESY CM-CMHM' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 16 TROSY-HSQC no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30608 1 17 'Dnh (NH)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30608 1 18 'DNC (NCO)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30608 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 30608 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30608 1 H 2 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.153506088 . . . . . 30608 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30608 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 30608 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 TROSY-HNCO . . . 30608 1 2 TROSY-HN(CA)CO . . . 30608 1 3 TROSY-HNCA . . . 30608 1 4 TROSY-HN(CO)CA . . . 30608 1 5 TROSY-HNCB . . . 30608 1 6 'isotopomer-selective TOCSY' . . . 30608 1 7 'NOESY CM-NHN' . . . 30608 1 8 'NOESY HNHAro-CMHM' . . . 30608 1 9 'NOESY N-NHN' . . . 30608 1 10 'NOESY HN-NHN' . . . 30608 1 11 methyl-HSQC . . . 30608 1 12 HMQC . . . 30608 1 13 TROSY-HN(COCA)CB . . . 30608 1 14 'NOESY HM-CMHM' . . . 30608 1 15 'NOESY CM-CMHM' . . . 30608 1 16 TROSY-HSQC . . . 30608 1 17 'Dnh (NH)' . . . 30608 1 18 'DNC (NCO)' . . . 30608 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 32 32 GLY H H 1 8.270 . . 1 . . . . A 32 GLY H . 30608 1 2 . 1 1 32 32 GLY CA C 13 44.680 . . 1 . . . . A 32 GLY CA . 30608 1 3 . 1 1 32 32 GLY N N 15 107.870 . . 1 . . . . A 32 GLY N . 30608 1 4 . 1 1 33 33 ILE C C 13 175.110 . . 1 . . . . A 33 ILE C . 30608 1 5 . 1 1 33 33 ILE CA C 13 60.910 . . 1 . . . . A 33 ILE CA . 30608 1 6 . 1 1 33 33 ILE CB C 13 37.310 . . 1 . . . . A 33 ILE CB . 30608 1 7 . 1 1 34 34 ARG H H 1 8.030 . . 1 . . . . A 34 ARG H . 30608 1 8 . 1 1 34 34 ARG C C 13 176.660 . . 1 . . . . A 34 ARG C . 30608 1 9 . 1 1 34 34 ARG CA C 13 54.070 . . 1 . . . . A 34 ARG CA . 30608 1 10 . 1 1 34 34 ARG CB C 13 31.718 . . 1 . . . . A 34 ARG CB . 30608 1 11 . 1 1 34 34 ARG N N 15 125.710 . . 1 . . . . A 34 ARG N . 30608 1 12 . 1 1 35 35 VAL H H 1 8.790 . . 1 . . . . A 35 VAL H . 30608 1 13 . 1 1 35 35 VAL C C 13 175.190 . . 1 . . . . A 35 VAL C . 30608 1 14 . 1 1 35 35 VAL CA C 13 60.710 . . 1 . . . . A 35 VAL CA . 30608 1 15 . 1 1 35 35 VAL CB C 13 33.420 . . 1 . . . . A 35 VAL CB . 30608 1 16 . 1 1 35 35 VAL N N 15 118.600 . . 1 . . . . A 35 VAL N . 30608 1 17 . 1 1 36 36 MET H H 1 9.210 . . 1 . . . . A 36 MET H . 30608 1 18 . 1 1 36 36 MET C C 13 175.010 . . 1 . . . . A 36 MET C . 30608 1 19 . 1 1 36 36 MET CA C 13 53.630 . . 1 . . . . A 36 MET CA . 30608 1 20 . 1 1 36 36 MET CB C 13 35.740 . . 1 . . . . A 36 MET CB . 30608 1 21 . 1 1 36 36 MET N N 15 124.740 . . 1 . . . . A 36 MET N . 30608 1 22 . 1 1 37 37 ASP H H 1 9.000 . . 1 . . . . A 37 ASP H . 30608 1 23 . 1 1 37 37 ASP C C 13 175.470 . . 1 . . . . A 37 ASP C . 30608 1 24 . 1 1 37 37 ASP CA C 13 55.150 . . 1 . . . . A 37 ASP CA . 30608 1 25 . 1 1 37 37 ASP CB C 13 38.890 . . 1 . . . . A 37 ASP CB . 30608 1 26 . 1 1 37 37 ASP N N 15 125.300 . . 1 . . . . A 37 ASP N . 30608 1 27 . 1 1 38 38 HIS H H 1 7.940 . . 1 . . . . A 38 HIS H . 30608 1 28 . 1 1 38 38 HIS CA C 13 55.960 . . 1 . . . . A 38 HIS CA . 30608 1 29 . 1 1 38 38 HIS N N 15 125.450 . . 1 . . . . A 38 HIS N . 30608 1 30 . 1 1 39 39 PRO C C 13 177.720 . . 1 . . . . A 39 PRO C . 30608 1 31 . 1 1 39 39 PRO CA C 13 64.420 . . 1 . . . . A 39 PRO CA . 30608 1 32 . 1 1 39 39 PRO CB C 13 31.870 . . 1 . . . . A 39 PRO CB . 30608 1 33 . 1 1 40 40 THR H H 1 9.370 . . 1 . . . . A 40 THR H . 30608 1 34 . 1 1 40 40 THR C C 13 176.430 . . 1 . . . . A 40 THR C . 30608 1 35 . 1 1 40 40 THR CA C 13 61.680 . . 1 . . . . A 40 THR CA . 30608 1 36 . 1 1 40 40 THR CB C 13 69.220 . . 1 . . . . A 40 THR CB . 30608 1 37 . 1 1 40 40 THR N N 15 109.340 . . 1 . . . . A 40 THR N . 30608 1 38 . 1 1 41 41 MET H H 1 8.170 . . 1 . . . . A 41 MET H . 30608 1 39 . 1 1 41 41 MET CA C 13 56.410 . . 1 . . . . A 41 MET CA . 30608 1 40 . 1 1 41 41 MET N N 15 123.140 . . 1 . . . . A 41 MET N . 30608 1 41 . 1 1 42 42 PRO CA C 13 64.270 . . 1 . . . . A 42 PRO CA . 30608 1 42 . 1 1 42 42 PRO CB C 13 31.000 . . 1 . . . . A 42 PRO CB . 30608 1 43 . 1 1 43 43 ASP H H 1 7.800 . . 1 . . . . A 43 ASP H . 30608 1 44 . 1 1 43 43 ASP C C 13 175.780 . . 1 . . . . A 43 ASP C . 30608 1 45 . 1 1 43 43 ASP CA C 13 52.080 . . 1 . . . . A 43 ASP CA . 30608 1 46 . 1 1 43 43 ASP CB C 13 40.620 . . 1 . . . . A 43 ASP CB . 30608 1 47 . 1 1 43 43 ASP N N 15 114.270 . . 1 . . . . A 43 ASP N . 30608 1 48 . 1 1 44 44 THR H H 1 7.580 . . 1 . . . . A 44 THR H . 30608 1 49 . 1 1 44 44 THR CA C 13 62.520 . . 1 . . . . A 44 THR CA . 30608 1 50 . 1 1 44 44 THR CB C 13 71.210 . . 1 . . . . A 44 THR CB . 30608 1 51 . 1 1 44 44 THR N N 15 116.370 . . 1 . . . . A 44 THR N . 30608 1 52 . 1 1 45 45 GLN H H 1 8.860 . . 1 . . . . A 45 GLN H . 30608 1 53 . 1 1 45 45 GLN C C 13 173.570 . . 1 . . . . A 45 GLN C . 30608 1 54 . 1 1 45 45 GLN CA C 13 54.940 . . 1 . . . . A 45 GLN CA . 30608 1 55 . 1 1 45 45 GLN CB C 13 32.130 . . 1 . . . . A 45 GLN CB . 30608 1 56 . 1 1 45 45 GLN N N 15 126.110 . . 1 . . . . A 45 GLN N . 30608 1 57 . 1 1 46 46 VAL H H 1 9.550 . . 1 . . . . A 46 VAL H . 30608 1 58 . 1 1 46 46 VAL C C 13 173.680 . . 1 . . . . A 46 VAL C . 30608 1 59 . 1 1 46 46 VAL CA C 13 61.570 . . 1 . . . . A 46 VAL CA . 30608 1 60 . 1 1 46 46 VAL CB C 13 32.290 . . 1 . . . . A 46 VAL CB . 30608 1 61 . 1 1 46 46 VAL N N 15 124.250 . . 1 . . . . A 46 VAL N . 30608 1 62 . 1 1 47 47 VAL H H 1 9.560 . . 1 . . . . A 47 VAL H . 30608 1 63 . 1 1 47 47 VAL C C 13 173.980 . . 1 . . . . A 47 VAL C . 30608 1 64 . 1 1 47 47 VAL CA C 13 60.030 . . 1 . . . . A 47 VAL CA . 30608 1 65 . 1 1 47 47 VAL CB C 13 33.450 . . 1 . . . . A 47 VAL CB . 30608 1 66 . 1 1 47 47 VAL N N 15 128.510 . . 1 . . . . A 47 VAL N . 30608 1 67 . 1 1 48 48 VAL H H 1 8.940 . . 1 . . . . A 48 VAL H . 30608 1 68 . 1 1 48 48 VAL C C 13 175.990 . . 1 . . . . A 48 VAL C . 30608 1 69 . 1 1 48 48 VAL CA C 13 61.160 . . 1 . . . . A 48 VAL CA . 30608 1 70 . 1 1 48 48 VAL CB C 13 31.710 . . 1 . . . . A 48 VAL CB . 30608 1 71 . 1 1 48 48 VAL N N 15 126.790 . . 1 . . . . A 48 VAL N . 30608 1 72 . 1 1 49 49 ILE H H 1 8.920 . . 1 . . . . A 49 ILE H . 30608 1 73 . 1 1 49 49 ILE CA C 13 57.760 . . 1 . . . . A 49 ILE CA . 30608 1 74 . 1 1 49 49 ILE N N 15 127.680 . . 1 . . . . A 49 ILE N . 30608 1 75 . 1 1 50 50 PRO C C 13 176.690 . . 1 . . . . A 50 PRO C . 30608 1 76 . 1 1 50 50 PRO CA C 13 62.780 . . 1 . . . . A 50 PRO CA . 30608 1 77 . 1 1 50 50 PRO CB C 13 31.240 . . 1 . . . . A 50 PRO CB . 30608 1 78 . 1 1 51 51 LYS H H 1 8.350 . . 1 . . . . A 51 LYS H . 30608 1 79 . 1 1 51 51 LYS C C 13 176.110 . . 1 . . . . A 51 LYS C . 30608 1 80 . 1 1 51 51 LYS CA C 13 55.970 . . 1 . . . . A 51 LYS CA . 30608 1 81 . 1 1 51 51 LYS CB C 13 29.630 . . 1 . . . . A 51 LYS CB . 30608 1 82 . 1 1 51 51 LYS N N 15 121.390 . . 1 . . . . A 51 LYS N . 30608 1 83 . 1 1 52 52 SER H H 1 8.350 . . 1 . . . . A 52 SER H . 30608 1 84 . 1 1 52 52 SER C C 13 174.620 . . 1 . . . . A 52 SER C . 30608 1 85 . 1 1 52 52 SER CA C 13 58.170 . . 1 . . . . A 52 SER CA . 30608 1 86 . 1 1 52 52 SER CB C 13 62.550 . . 1 . . . . A 52 SER CB . 30608 1 87 . 1 1 52 52 SER N N 15 119.110 . . 1 . . . . A 52 SER N . 30608 1 88 . 1 1 53 53 ALA H H 1 7.530 . . 1 . . . . A 53 ALA H . 30608 1 89 . 1 1 53 53 ALA CA C 13 51.444 . . 1 . . . . A 53 ALA CA . 30608 1 90 . 1 1 53 53 ALA CB C 13 18.920 . . 1 . . . . A 53 ALA CB . 30608 1 91 . 1 1 53 53 ALA N N 15 124.880 . . 1 . . . . A 53 ALA N . 30608 1 92 . 1 1 54 54 ASP H H 1 8.410 . . 1 . . . . A 54 ASP H . 30608 1 93 . 1 1 54 54 ASP C C 13 176.190 . . 1 . . . . A 54 ASP C . 30608 1 94 . 1 1 54 54 ASP CA C 13 53.190 . . 1 . . . . A 54 ASP CA . 30608 1 95 . 1 1 54 54 ASP CB C 13 40.790 . . 1 . . . . A 54 ASP CB . 30608 1 96 . 1 1 54 54 ASP N N 15 120.930 . . 1 . . . . A 54 ASP N . 30608 1 97 . 1 1 55 55 LEU H H 1 8.540 . . 1 . . . . A 55 LEU H . 30608 1 98 . 1 1 55 55 LEU CA C 13 58.090 . . 1 . . . . A 55 LEU CA . 30608 1 99 . 1 1 55 55 LEU CB C 13 40.760 . . 1 . . . . A 55 LEU CB . 30608 1 100 . 1 1 55 55 LEU N N 15 129.010 . . 1 . . . . A 55 LEU N . 30608 1 101 . 1 1 56 56 GLN H H 1 8.290 . . 1 . . . . A 56 GLN H . 30608 1 102 . 1 1 56 56 GLN C C 13 179.050 . . 1 . . . . A 56 GLN C . 30608 1 103 . 1 1 56 56 GLN CA C 13 58.920 . . 1 . . . . A 56 GLN CA . 30608 1 104 . 1 1 56 56 GLN CB C 13 26.800 . . 1 . . . . A 56 GLN CB . 30608 1 105 . 1 1 56 56 GLN N N 15 116.780 . . 1 . . . . A 56 GLN N . 30608 1 106 . 1 1 57 57 SER H H 1 7.810 . . 1 . . . . A 57 SER H . 30608 1 107 . 1 1 57 57 SER C C 13 176.670 . . 1 . . . . A 57 SER C . 30608 1 108 . 1 1 57 57 SER CA C 13 61.350 . . 1 . . . . A 57 SER CA . 30608 1 109 . 1 1 57 57 SER CB C 13 62.010 . . 1 . . . . A 57 SER CB . 30608 1 110 . 1 1 57 57 SER N N 15 116.610 . . 1 . . . . A 57 SER N . 30608 1 111 . 1 1 58 58 VAL H H 1 7.710 . . 1 . . . . A 58 VAL H . 30608 1 112 . 1 1 58 58 VAL C C 13 177.690 . . 1 . . . . A 58 VAL C . 30608 1 113 . 1 1 58 58 VAL CA C 13 66.370 . . 1 . . . . A 58 VAL CA . 30608 1 114 . 1 1 58 58 VAL CB C 13 30.560 . . 1 . . . . A 58 VAL CB . 30608 1 115 . 1 1 58 58 VAL N N 15 122.230 . . 1 . . . . A 58 VAL N . 30608 1 116 . 1 1 59 59 ILE H H 1 8.530 . . 1 . . . . A 59 ILE H . 30608 1 117 . 1 1 59 59 ILE C C 13 179.300 . . 1 . . . . A 59 ILE C . 30608 1 118 . 1 1 59 59 ILE CA C 13 65.590 . . 1 . . . . A 59 ILE CA . 30608 1 119 . 1 1 59 59 ILE CB C 13 36.360 . . 1 . . . . A 59 ILE CB . 30608 1 120 . 1 1 59 59 ILE N N 15 119.830 . . 1 . . . . A 59 ILE N . 30608 1 121 . 1 1 60 60 SER H H 1 8.090 . . 1 . . . . A 60 SER H . 30608 1 122 . 1 1 60 60 SER C C 13 177.240 . . 1 . . . . A 60 SER C . 30608 1 123 . 1 1 60 60 SER CA C 13 62.140 . . 1 . . . . A 60 SER CA . 30608 1 124 . 1 1 60 60 SER N N 15 118.420 . . 1 . . . . A 60 SER N . 30608 1 125 . 1 1 61 61 VAL H H 1 7.650 . . 1 . . . . A 61 VAL H . 30608 1 126 . 1 1 61 61 VAL CA C 13 65.890 . . 1 . . . . A 61 VAL CA . 30608 1 127 . 1 1 61 61 VAL CB C 13 30.870 . . 1 . . . . A 61 VAL CB . 30608 1 128 . 1 1 61 61 VAL N N 15 123.050 . . 1 . . . . A 61 VAL N . 30608 1 129 . 1 1 62 62 LEU H H 1 8.340 . . 1 . . . . A 62 LEU H . 30608 1 130 . 1 1 62 62 LEU CA C 13 55.440 . . 1 . . . . A 62 LEU CA . 30608 1 131 . 1 1 62 62 LEU CB C 13 39.440 . . 1 . . . . A 62 LEU CB . 30608 1 132 . 1 1 62 62 LEU N N 15 119.730 . . 1 . . . . A 62 LEU N . 30608 1 133 . 1 1 63 63 THR H H 1 8.390 . . 1 . . . . A 63 THR H . 30608 1 134 . 1 1 63 63 THR C C 13 175.320 . . 1 . . . . A 63 THR C . 30608 1 135 . 1 1 63 63 THR CA C 13 67.330 . . 1 . . . . A 63 THR CA . 30608 1 136 . 1 1 63 63 THR CB C 13 68.100 . . 1 . . . . A 63 THR CB . 30608 1 137 . 1 1 63 63 THR N N 15 116.590 . . 1 . . . . A 63 THR N . 30608 1 138 . 1 1 64 64 ALA H H 1 7.050 . . 1 . . . . A 64 ALA H . 30608 1 139 . 1 1 64 64 ALA C C 13 180.520 . . 1 . . . . A 64 ALA C . 30608 1 140 . 1 1 64 64 ALA CA C 13 54.710 . . 1 . . . . A 64 ALA CA . 30608 1 141 . 1 1 64 64 ALA CB C 13 17.020 . . 1 . . . . A 64 ALA CB . 30608 1 142 . 1 1 64 64 ALA N N 15 122.450 . . 1 . . . . A 64 ALA N . 30608 1 143 . 1 1 65 65 LYS H H 1 7.920 . . 1 . . . . A 65 LYS H . 30608 1 144 . 1 1 65 65 LYS C C 13 180.320 . . 1 . . . . A 65 LYS C . 30608 1 145 . 1 1 65 65 LYS CA C 13 58.680 . . 1 . . . . A 65 LYS CA . 30608 1 146 . 1 1 65 65 LYS CB C 13 31.570 . . 1 . . . . A 65 LYS CB . 30608 1 147 . 1 1 65 65 LYS N N 15 119.130 . . 1 . . . . A 65 LYS N . 30608 1 148 . 1 1 66 66 GLY H H 1 9.280 . . 1 . . . . A 66 GLY H . 30608 1 149 . 1 1 66 66 GLY C C 13 176.160 . . 1 . . . . A 66 GLY C . 30608 1 150 . 1 1 66 66 GLY CA C 13 46.760 . . 1 . . . . A 66 GLY CA . 30608 1 151 . 1 1 66 66 GLY N N 15 109.500 . . 1 . . . . A 66 GLY N . 30608 1 152 . 1 1 67 67 LYS H H 1 8.180 . . 1 . . . . A 67 LYS H . 30608 1 153 . 1 1 67 67 LYS C C 13 179.980 . . 1 . . . . A 67 LYS C . 30608 1 154 . 1 1 67 67 LYS CA C 13 58.960 . . 1 . . . . A 67 LYS CA . 30608 1 155 . 1 1 67 67 LYS CB C 13 31.320 . . 1 . . . . A 67 LYS CB . 30608 1 156 . 1 1 67 67 LYS N N 15 119.760 . . 1 . . . . A 67 LYS N . 30608 1 157 . 1 1 68 68 GLU H H 1 7.720 . . 1 . . . . A 68 GLU H . 30608 1 158 . 1 1 68 68 GLU C C 13 177.910 . . 1 . . . . A 68 GLU C . 30608 1 159 . 1 1 68 68 GLU CA C 13 58.040 . . 1 . . . . A 68 GLU CA . 30608 1 160 . 1 1 68 68 GLU CB C 13 28.770 . . 1 . . . . A 68 GLU CB . 30608 1 161 . 1 1 68 68 GLU N N 15 119.370 . . 1 . . . . A 68 GLU N . 30608 1 162 . 1 1 69 69 ALA H H 1 7.820 . . 1 . . . . A 69 ALA H . 30608 1 163 . 1 1 69 69 ALA C C 13 179.886 . . 1 . . . . A 69 ALA C . 30608 1 164 . 1 1 69 69 ALA CA C 13 53.770 . . 1 . . . . A 69 ALA CA . 30608 1 165 . 1 1 69 69 ALA CB C 13 18.200 . . 1 . . . . A 69 ALA CB . 30608 1 166 . 1 1 69 69 ALA N N 15 123.120 . . 1 . . . . A 69 ALA N . 30608 1 167 . 1 1 70 70 GLY H H 1 7.680 . . 1 . . . . A 70 GLY H . 30608 1 168 . 1 1 70 70 GLY CA C 13 44.300 . . 1 . . . . A 70 GLY CA . 30608 1 169 . 1 1 70 70 GLY N N 15 103.250 . . 1 . . . . A 70 GLY N . 30608 1 170 . 1 1 71 71 PRO C C 13 177.950 . . 1 . . . . A 71 PRO C . 30608 1 171 . 1 1 71 71 PRO CA C 13 64.620 . . 1 . . . . A 71 PRO CA . 30608 1 172 . 1 1 71 71 PRO CB C 13 31.380 . . 1 . . . . A 71 PRO CB . 30608 1 173 . 1 1 72 72 GLN H H 1 8.630 . . 1 . . . . A 72 GLN H . 30608 1 174 . 1 1 72 72 GLN C C 13 176.090 . . 1 . . . . A 72 GLN C . 30608 1 175 . 1 1 72 72 GLN CA C 13 55.270 . . 1 . . . . A 72 GLN CA . 30608 1 176 . 1 1 72 72 GLN CB C 13 27.700 . . 1 . . . . A 72 GLN CB . 30608 1 177 . 1 1 72 72 GLN N N 15 115.870 . . 1 . . . . A 72 GLN N . 30608 1 178 . 1 1 73 73 GLY H H 1 7.250 . . 1 . . . . A 73 GLY H . 30608 1 179 . 1 1 73 73 GLY C C 13 172.720 . . 1 . . . . A 73 GLY C . 30608 1 180 . 1 1 73 73 GLY CA C 13 43.110 . . 1 . . . . A 73 GLY CA . 30608 1 181 . 1 1 73 73 GLY N N 15 108.960 . . 1 . . . . A 73 GLY N . 30608 1 182 . 1 1 74 74 ARG H H 1 8.380 . . 1 . . . . A 74 ARG H . 30608 1 183 . 1 1 74 74 ARG C C 13 173.380 . . 1 . . . . A 74 ARG C . 30608 1 184 . 1 1 74 74 ARG CA C 13 55.110 . . 1 . . . . A 74 ARG CA . 30608 1 185 . 1 1 74 74 ARG CB C 13 26.540 . . 1 . . . . A 74 ARG CB . 30608 1 186 . 1 1 74 74 ARG N N 15 119.030 . . 1 . . . . A 74 ARG N . 30608 1 187 . 1 1 75 75 ASN H H 1 7.290 . . 1 . . . . A 75 ASN H . 30608 1 188 . 1 1 75 75 ASN CA C 13 51.740 . . 1 . . . . A 75 ASN CA . 30608 1 189 . 1 1 75 75 ASN CB C 13 39.760 . . 1 . . . . A 75 ASN CB . 30608 1 190 . 1 1 75 75 ASN N N 15 119.600 . . 1 . . . . A 75 ASN N . 30608 1 191 . 1 1 76 76 LYS H H 1 8.010 . . 1 . . . . A 76 LYS H . 30608 1 192 . 1 1 76 76 LYS C C 13 174.420 . . 1 . . . . A 76 LYS C . 30608 1 193 . 1 1 76 76 LYS CA C 13 54.330 . . 1 . . . . A 76 LYS CA . 30608 1 194 . 1 1 76 76 LYS CB C 13 33.700 . . 1 . . . . A 76 LYS CB . 30608 1 195 . 1 1 76 76 LYS N N 15 123.220 . . 1 . . . . A 76 LYS N . 30608 1 196 . 1 1 77 77 PHE H H 1 8.980 . . 1 . . . . A 77 PHE H . 30608 1 197 . 1 1 77 77 PHE C C 13 174.960 . . 1 . . . . A 77 PHE C . 30608 1 198 . 1 1 77 77 PHE CA C 13 55.400 . . 1 . . . . A 77 PHE CA . 30608 1 199 . 1 1 77 77 PHE CB C 13 42.190 . . 1 . . . . A 77 PHE CB . 30608 1 200 . 1 1 77 77 PHE N N 15 118.700 . . 1 . . . . A 77 PHE N . 30608 1 201 . 1 1 78 78 ILE H H 1 9.060 . . 1 . . . . A 78 ILE H . 30608 1 202 . 1 1 78 78 ILE C C 13 174.040 . . 1 . . . . A 78 ILE C . 30608 1 203 . 1 1 78 78 ILE CA C 13 59.890 . . 1 . . . . A 78 ILE CA . 30608 1 204 . 1 1 78 78 ILE N N 15 125.200 . . 1 . . . . A 78 ILE N . 30608 1 205 . 1 1 79 79 LEU H H 1 9.600 . . 1 . . . . A 79 LEU H . 30608 1 206 . 1 1 79 79 LEU C C 13 175.390 . . 1 . . . . A 79 LEU C . 30608 1 207 . 1 1 79 79 LEU CA C 13 53.900 . . 1 . . . . A 79 LEU CA . 30608 1 208 . 1 1 79 79 LEU CB C 13 41.160 . . 1 . . . . A 79 LEU CB . 30608 1 209 . 1 1 79 79 LEU N N 15 128.200 . . 1 . . . . A 79 LEU N . 30608 1 210 . 1 1 80 80 LEU H H 1 8.950 . . 1 . . . . A 80 LEU H . 30608 1 211 . 1 1 80 80 LEU C C 13 175.530 . . 1 . . . . A 80 LEU C . 30608 1 212 . 1 1 80 80 LEU CA C 13 52.720 . . 1 . . . . A 80 LEU CA . 30608 1 213 . 1 1 80 80 LEU CB C 13 43.640 . . 1 . . . . A 80 LEU CB . 30608 1 214 . 1 1 80 80 LEU N N 15 123.340 . . 1 . . . . A 80 LEU N . 30608 1 215 . 1 1 81 81 SER H H 1 8.660 . . 1 . . . . A 81 SER H . 30608 1 216 . 1 1 81 81 SER C C 13 175.170 . . 1 . . . . A 81 SER C . 30608 1 217 . 1 1 81 81 SER CA C 13 56.870 . . 1 . . . . A 81 SER CA . 30608 1 218 . 1 1 81 81 SER CB C 13 63.840 . . 1 . . . . A 81 SER CB . 30608 1 219 . 1 1 81 81 SER N N 15 116.790 . . 1 . . . . A 81 SER N . 30608 1 220 . 1 1 82 82 GLY H H 1 8.350 . . 1 . . . . A 82 GLY H . 30608 1 221 . 1 1 82 82 GLY CA C 13 44.660 . . 1 . . . . A 82 GLY CA . 30608 1 222 . 1 1 82 82 GLY N N 15 112.380 . . 1 . . . . A 82 GLY N . 30608 1 223 . 1 1 83 83 ASP H H 1 8.250 . . 1 . . . . A 83 ASP H . 30608 1 224 . 1 1 83 83 ASP CA C 13 53.510 . . 1 . . . . A 83 ASP CA . 30608 1 225 . 1 1 83 83 ASP CB C 13 41.360 . . 1 . . . . A 83 ASP CB . 30608 1 226 . 1 1 83 83 ASP N N 15 120.450 . . 1 . . . . A 83 ASP N . 30608 1 227 . 1 1 84 84 THR H H 1 8.190 . . 1 . . . . A 84 THR H . 30608 1 228 . 1 1 84 84 THR CA C 13 61.620 . . 1 . . . . A 84 THR CA . 30608 1 229 . 1 1 84 84 THR CB C 13 69.240 . . 1 . . . . A 84 THR CB . 30608 1 230 . 1 1 84 84 THR N N 15 114.870 . . 1 . . . . A 84 THR N . 30608 1 231 . 1 1 85 85 SER H H 1 8.400 . . 1 . . . . A 85 SER H . 30608 1 232 . 1 1 85 85 SER CA C 13 58.480 . . 1 . . . . A 85 SER CA . 30608 1 233 . 1 1 85 85 SER CB C 13 63.460 . . 1 . . . . A 85 SER CB . 30608 1 234 . 1 1 85 85 SER N N 15 118.670 . . 1 . . . . A 85 SER N . 30608 1 235 . 2 2 2 2 ALA H H 1 8.180 . . 1 . . . . B 569 ALA H . 30608 1 236 . 2 2 2 2 ALA CA C 13 52.090 . . 1 . . . . B 569 ALA CA . 30608 1 237 . 2 2 2 2 ALA CB C 13 18.540 . . 1 . . . . B 569 ALA CB . 30608 1 238 . 2 2 2 2 ALA N N 15 126.410 . . 1 . . . . B 569 ALA N . 30608 1 239 . 2 2 3 3 GLN H H 1 8.440 . . 1 . . . . B 570 GLN H . 30608 1 240 . 2 2 3 3 GLN C C 13 174.560 . . 1 . . . . B 570 GLN C . 30608 1 241 . 2 2 3 3 GLN CA C 13 55.330 . . 1 . . . . B 570 GLN CA . 30608 1 242 . 2 2 3 3 GLN CB C 13 28.650 . . 1 . . . . B 570 GLN CB . 30608 1 243 . 2 2 3 3 GLN N N 15 120.460 . . 1 . . . . B 570 GLN N . 30608 1 244 . 2 2 4 4 ALA H H 1 8.370 . . 1 . . . . B 571 ALA H . 30608 1 245 . 2 2 4 4 ALA CA C 13 52.260 . . 1 . . . . B 571 ALA CA . 30608 1 246 . 2 2 4 4 ALA CB C 13 18.390 . . 1 . . . . B 571 ALA CB . 30608 1 247 . 2 2 4 4 ALA N N 15 126.290 . . 1 . . . . B 571 ALA N . 30608 1 248 . 2 2 5 5 GLY H H 1 8.340 . . 1 . . . . B 572 GLY H . 30608 1 249 . 2 2 5 5 GLY C C 13 173.950 . . 1 . . . . B 572 GLY C . 30608 1 250 . 2 2 5 5 GLY CA C 13 44.530 . . 1 . . . . B 572 GLY CA . 30608 1 251 . 2 2 5 5 GLY N N 15 109.020 . . 1 . . . . B 572 GLY N . 30608 1 252 . 2 2 6 6 ALA H H 1 8.050 . . 1 . . . . B 573 ALA H . 30608 1 253 . 2 2 6 6 ALA CA C 13 51.950 . . 1 . . . . B 573 ALA CA . 30608 1 254 . 2 2 6 6 ALA N N 15 124.130 . . 1 . . . . B 573 ALA N . 30608 1 255 . 2 2 7 7 ALA C C 13 177.570 . . 1 . . . . B 574 ALA C . 30608 1 256 . 2 2 7 7 ALA CA C 13 52.140 . . 1 . . . . B 574 ALA CA . 30608 1 257 . 2 2 7 7 ALA CB C 13 18.340 . . 1 . . . . B 574 ALA CB . 30608 1 258 . 2 2 8 8 ASN H H 1 8.260 . . 1 . . . . B 575 ASN H . 30608 1 259 . 2 2 8 8 ASN CA C 13 52.840 . . 1 . . . . B 575 ASN CA . 30608 1 260 . 2 2 8 8 ASN CB C 13 38.250 . . 1 . . . . B 575 ASN CB . 30608 1 261 . 2 2 8 8 ASN N N 15 117.860 . . 1 . . . . B 575 ASN N . 30608 1 262 . 2 2 9 9 ARG H H 1 8.130 . . 1 . . . . B 576 ARG H . 30608 1 263 . 2 2 9 9 ARG CA C 13 55.540 . . 1 . . . . B 576 ARG CA . 30608 1 264 . 2 2 9 9 ARG CB C 13 30.180 . . 1 . . . . B 576 ARG CB . 30608 1 265 . 2 2 9 9 ARG N N 15 121.700 . . 1 . . . . B 576 ARG N . 30608 1 266 . 2 2 10 10 SER H H 1 8.470 . . 1 . . . . B 577 SER H . 30608 1 267 . 2 2 10 10 SER C C 13 174.970 . . 1 . . . . B 577 SER C . 30608 1 268 . 2 2 10 10 SER CA C 13 57.800 . . 1 . . . . B 577 SER CA . 30608 1 269 . 2 2 10 10 SER CB C 13 63.480 . . 1 . . . . B 577 SER CB . 30608 1 270 . 2 2 10 10 SER N N 15 118.150 . . 1 . . . . B 577 SER N . 30608 1 271 . 2 2 11 11 LEU H H 1 8.100 . . 1 . . . . B 578 LEU H . 30608 1 272 . 2 2 11 11 LEU C C 13 176.550 . . 1 . . . . B 578 LEU C . 30608 1 273 . 2 2 11 11 LEU CA C 13 53.880 . . 1 . . . . B 578 LEU CA . 30608 1 274 . 2 2 11 11 LEU N N 15 124.110 . . 1 . . . . B 578 LEU N . 30608 1 275 . 2 2 12 12 THR H H 1 8.000 . . 1 . . . . B 579 THR H . 30608 1 276 . 2 2 12 12 THR N N 15 114.170 . . 1 . . . . B 579 THR N . 30608 1 277 . 2 2 13 13 GLU CA C 13 51.980 . . 1 . . . . B 580 GLU CA . 30608 1 278 . 2 2 14 14 GLY H H 1 8.110 . . 1 . . . . B 581 GLY H . 30608 1 279 . 2 2 14 14 GLY CA C 13 43.970 . . 1 . . . . B 581 GLY CA . 30608 1 280 . 2 2 14 14 GLY N N 15 108.390 . . 1 . . . . B 581 GLY N . 30608 1 281 . 2 2 15 15 PHE H H 1 8.460 . . 1 . . . . B 582 PHE H . 30608 1 282 . 2 2 15 15 PHE C C 13 175.070 . . 1 . . . . B 582 PHE C . 30608 1 283 . 2 2 15 15 PHE CA C 13 56.110 . . 1 . . . . B 582 PHE CA . 30608 1 284 . 2 2 15 15 PHE CB C 13 43.490 . . 1 . . . . B 582 PHE CB . 30608 1 285 . 2 2 15 15 PHE N N 15 117.350 . . 1 . . . . B 582 PHE N . 30608 1 286 . 2 2 16 16 VAL H H 1 9.430 . . 1 . . . . B 583 VAL H . 30608 1 287 . 2 2 16 16 VAL C C 13 174.780 . . 1 . . . . B 583 VAL C . 30608 1 288 . 2 2 16 16 VAL CA C 13 60.060 . . 1 . . . . B 583 VAL CA . 30608 1 289 . 2 2 16 16 VAL CB C 13 33.140 . . 1 . . . . B 583 VAL CB . 30608 1 290 . 2 2 16 16 VAL N N 15 119.540 . . 1 . . . . B 583 VAL N . 30608 1 291 . 2 2 17 17 LEU H H 1 9.650 . . 1 . . . . B 584 LEU H . 30608 1 292 . 2 2 17 17 LEU C C 13 174.100 . . 1 . . . . B 584 LEU C . 30608 1 293 . 2 2 17 17 LEU CA C 13 52.760 . . 1 . . . . B 584 LEU CA . 30608 1 294 . 2 2 17 17 LEU CB C 13 43.730 . . 1 . . . . B 584 LEU CB . 30608 1 295 . 2 2 17 17 LEU N N 15 133.000 . . 1 . . . . B 584 LEU N . 30608 1 296 . 2 2 18 18 ASP H H 1 9.070 . . 1 . . . . B 585 ASP H . 30608 1 297 . 2 2 18 18 ASP C C 13 177.620 . . 1 . . . . B 585 ASP C . 30608 1 298 . 2 2 18 18 ASP CA C 13 52.120 . . 1 . . . . B 585 ASP CA . 30608 1 299 . 2 2 18 18 ASP CB C 13 40.730 . . 1 . . . . B 585 ASP CB . 30608 1 300 . 2 2 18 18 ASP N N 15 127.950 . . 1 . . . . B 585 ASP N . 30608 1 301 . 2 2 19 19 THR H H 1 7.930 . . 1 . . . . B 586 THR H . 30608 1 302 . 2 2 19 19 THR C C 13 175.600 . . 1 . . . . B 586 THR C . 30608 1 303 . 2 2 19 19 THR CA C 13 64.370 . . 1 . . . . B 586 THR CA . 30608 1 304 . 2 2 19 19 THR CB C 13 68.530 . . 1 . . . . B 586 THR CB . 30608 1 305 . 2 2 19 19 THR N N 15 113.770 . . 1 . . . . B 586 THR N . 30608 1 306 . 2 2 20 20 MET H H 1 8.570 . . 1 . . . . B 587 MET H . 30608 1 307 . 2 2 20 20 MET C C 13 177.850 . . 1 . . . . B 587 MET C . 30608 1 308 . 2 2 20 20 MET CA C 13 55.870 . . 1 . . . . B 587 MET CA . 30608 1 309 . 2 2 20 20 MET CB C 13 32.160 . . 1 . . . . B 587 MET CB . 30608 1 310 . 2 2 20 20 MET N N 15 120.640 . . 1 . . . . B 587 MET N . 30608 1 311 . 2 2 21 21 ASN H H 1 7.330 . . 1 . . . . B 588 ASN H . 30608 1 312 . 2 2 21 21 ASN C C 13 174.030 . . 1 . . . . B 588 ASN C . 30608 1 313 . 2 2 21 21 ASN CA C 13 51.890 . . 1 . . . . B 588 ASN CA . 30608 1 314 . 2 2 21 21 ASN CB C 13 38.630 . . 1 . . . . B 588 ASN CB . 30608 1 315 . 2 2 21 21 ASN N N 15 115.470 . . 1 . . . . B 588 ASN N . 30608 1 316 . 2 2 22 22 ASP H H 1 7.610 . . 1 . . . . B 589 ASP H . 30608 1 317 . 2 2 22 22 ASP C C 13 173.950 . . 1 . . . . B 589 ASP C . 30608 1 318 . 2 2 22 22 ASP CA C 13 55.200 . . 1 . . . . B 589 ASP CA . 30608 1 319 . 2 2 22 22 ASP CB C 13 38.690 . . 1 . . . . B 589 ASP CB . 30608 1 320 . 2 2 22 22 ASP N N 15 118.160 . . 1 . . . . B 589 ASP N . 30608 1 321 . 2 2 23 23 SER H H 1 8.100 . . 1 . . . . B 590 SER H . 30608 1 322 . 2 2 23 23 SER C C 13 172.330 . . 1 . . . . B 590 SER C . 30608 1 323 . 2 2 23 23 SER CA C 13 56.280 . . 1 . . . . B 590 SER CA . 30608 1 324 . 2 2 23 23 SER CB C 13 66.120 . . 1 . . . . B 590 SER CB . 30608 1 325 . 2 2 23 23 SER N N 15 111.880 . . 1 . . . . B 590 SER N . 30608 1 326 . 2 2 24 24 LEU H H 1 8.520 . . 1 . . . . B 591 LEU H . 30608 1 327 . 2 2 24 24 LEU CA C 13 53.570 . . 1 . . . . B 591 LEU CA . 30608 1 328 . 2 2 24 24 LEU CB C 13 43.980 . . 1 . . . . B 591 LEU CB . 30608 1 329 . 2 2 24 24 LEU N N 15 126.820 . . 1 . . . . B 591 LEU N . 30608 1 330 . 2 2 25 25 SER H H 1 8.620 . . 1 . . . . B 592 SER H . 30608 1 331 . 2 2 25 25 SER N N 15 120.420 . . 1 . . . . B 592 SER N . 30608 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 30608 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 15 _Spectral_peak_list.Experiment_name 'NOESY CM-CMHM' _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 "We used RASREC-Rosetta's internal refinement and Rosetta's relax protocol to re-refine the final models." _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 V35CG2-CG2-QG2 20.207 20.207 0.603 V35CG2-V47CG2-QG2 20.201 21.008 0.958 V46CG2-CG2-QG2 20.774 20.768 0.896 V47CG1-V35CG2-QG2 20.986 20.186 0.601 V47CG2-CG2-QG2 21.013 21.012 0.959 V47CG2-L62CD2-QD2 21.006 19.661 0.113 V47CG2-L79CD2-QD2 21.016 24.303 0.584 V48CG2-CG2-QG2 20.263 20.264 0.712 L55CD2-CD2-QD2 24.156 24.148 0.512 V58CG2-CG2-QG2 21.992 21.991 0.888 V61CG2-CG2-QG2 21.660 21.659 0.959 L62CD2-V47CG2-QG2 19.681 21.004 0.958 L62CD2-CD2-QD2 19.661 19.661 0.112 L62CD2-L79CD2-QD2 19.669 24.410 0.587 L62CD2-L584CD2-QD2 19.725 26.889 0.794 L79CD2-V46CG2-QG2 24.322 20.727 0.888 L79CD2-V47CG2-QG2 24.340 21.014 0.959 L79CD2-L62CD2-QD2 24.337 19.735 0.111 L79CD2-CD2-QD2 24.305 24.303 0.585 L79CD2-L584CD2-QD2 24.255 26.899 0.790 L80CD2-CD2-QD2 23.059 23.043 0.739 L578CD2-CD2-QD2 22.689 22.685 0.630 V583CG2-CG2-QG2 20.589 20.591 0.734 L584CD2-L62CD2-QD2 26.839 19.651 0.111 L584CD2-L79CD2-QD2 26.873 24.298 0.586 L584CD2-CD2-QD2 26.908 26.912 0.793 L591CD2-CD2-QD2 24.969 24.966 0.485 L591CD2-L608CD2-QD2 24.969 22.719 0.795 L608CD2-L591CD2-QD2 22.726 24.966 0.485 L608CD2-CD2-QD2 22.738 22.726 0.793 ; 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 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 1 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 1 3 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 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 30608 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name 'NOESY CM-NHN' _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 'We used RASREC-Rosetta to calculate the structural ensemble.' _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; Assignment w1 w2 w3 V35CG2-R34N-H 20.287 125.625 8.043 V35CG2-N-H 20.244 122.582 8.441 V35CG2-M36N-H 20.197 124.711 9.209 V46CG2-M36N-H 20.857 124.688 9.212 V46CG2-H38N-H 20.754 125.387 7.947 V46CG2-Q45N-H 20.856 126.081 8.862 V46CG2-N-H 20.799 124.184 9.547 V47CG2-N-H 20.992 128.453 9.560 V48CG2-N-H 20.262 126.704 8.945 V58CG2-D54N-H 21.982 120.938 8.421 V58CG2-N-H 21.988 122.266 7.716 V58CG2-I59N-H 21.963 119.841 8.537 V61CD2-N-H 21.671 123.049 7.644 V61CG2-L62N-H 21.678 119.640 8.341 L62CD2-N-H 19.675 119.663 8.342 L79CD2-V47N-H 24.316 128.348 9.563 L79CD2-N-H 24.370 128.029 9.604 L80CD2-N-H 23.064 123.413 8.962 V583CG2-N-H 20.612 119.500 9.424 V583CG2-L584N-H 20.594 133.006 9.657 L584CD2-L62N-H 26.880 119.600 8.338 L584CD2-N-H 26.859 133.031 9.641 L608CD2-N-H 22.679 122.294 8.109 ; 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 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 2 2 . . N 15 N . . 30 ppm . . . 119 . . 30608 2 3 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 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 30608 _Spectral_peak_list.ID 3 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name TROSY-HNCO _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 F21N-P20C-F21H 119.897 176.416 8.004 A22N-F21C-A22H 125.715 175.460 8.099 K23N-A22C-K23H 121.121 177.225 8.215 S24N-K23C-S24H 116.906 176.363 8.319 T25N-S24C-T25H 115.976 174.929 8.133 A26N-T25C-A26H 126.158 174.392 8.147 A26N-T25C-A26H 126.301 175.508 8.140 R27N-A26C-R27H 120.134 177.579 8.234 S28N-R27C-S28H 116.351 175.990 8.096 F29N-S28C-F29H 121.709 174.122 8.012 D31N-P30CO-D31H 118.828 176.111 8.294 G32N-D31C-G32H 107.857 176.483 8.282 R34N-I33C-R34H 125.624 175.111 8.035 V35N-R34C-V35H 118.604 176.661 8.794 M36N-V35C-M36H 124.652 175.191 9.206 D37N-M36C-D37H 125.205 175.013 9.009 H38N-D37C-H38H 125.474 175.468 7.954 T40N-P39C-T40H 109.304 177.721 9.373 M41N-T40C-M41H 123.259 176.431 8.158 D43N-C-H 114.231 174.693 7.807 T44N-D43C-T44H 116.328 176.865 7.588 V46N-Q45C-V46H 124.188 173.571 9.553 V47N-V46C-V47H 128.416 173.680 9.560 V48N-V47C-V48H 126.694 173.977 8.950 I49N-V48C-I49H 127.613 175.993 8.921 K51N-P50C-K51H 121.267 176.689 8.347 S52N-K51C-S52H 119.117 176.109 8.364 A53N-S52C-A53H 124.808 174.622 7.544 L55N-D54C-L55H 128.805 176.191 8.536 S57N-Q56C-S57H 116.550 179.053 7.816 V58N-S57C-V58H 122.122 176.673 7.718 I59N-V58C-I59H 119.733 177.689 8.528 S60N-I59C-S60H 118.375 179.304 8.095 V61N-S60C-V61H 122.955 177.243 7.659 L62N-V61C-L62H 119.608 178.795 8.336 A64N-T63C-A64H 122.423 175.318 7.056 K65N-A64C-K65H 119.057 180.520 7.941 G66N-K65C-G66H 109.406 180.316 9.279 K67N-G66C-K67H 119.680 176.160 8.183 E68N-K67C-E68H 119.251 179.977 7.727 A69N-E68C-A69H 123.074 177.907 7.822 G70N-A69C-G70H 103.218 179.886 7.681 Q72N-P71C-Q72H 115.821 177.950 8.638 G73N-Q72C-G73H 108.852 176.091 7.258 R74N-G73C-R74H 118.961 172.722 8.377 N75N-R74C-N75H 119.520 173.382 7.301 F77N-K76C-F77H 118.659 174.420 8.984 I78N-F77C-I78H 125.101 174.962 9.067 L79N-I78C-L79H 128.109 174.040 9.607 L80N-L79C-L80H 123.140 175.387 8.948 S81N-L80C-S81H 116.657 175.528 8.656 G82N-S81C-G82H 112.316 175.174 8.349 E87N-A86C-E87H 119.408 176.168 8.294 L91N-N90C-L91H 122.249 174.955 7.955 L91N-N90CO-L91H 121.781 174.989 7.942 A571N-Q570C-A571H 126.115 174.564 8.362 A573N-G572C-A573H 124.069 173.949 8.061 N575N-A574C-N575H 117.815 177.566 8.254 S577N-C-H 118.157 176.575 8.475 L578N-S577C-L578H 124.032 173.374 8.102 T579N-L578C-T579H 114.175 176.546 8.001 V583N-F582C-V583H 119.611 175.067 9.438 L584N-V583C-L584H 132.922 174.776 9.664 D585N-L584C-D585H 127.859 174.098 9.078 T586N-D585C-T586H 113.731 177.620 7.935 M587N-T586C-M587H 120.524 175.601 8.576 N588N-M587C-N588H 115.391 177.848 7.336 D589N-N588C-D589H 118.045 174.026 7.624 S590N-D589C-S590H 111.821 173.951 8.101 L591N-S590C-L591H 126.696 172.328 8.513 F600N-S599C-F600H 124.286 174.842 8.244 E606N-D605C-E606H 121.956 175.994 8.391 L608N-D607C-L608H 122.617 175.678 8.083 E621N-P620CO-E621H 121.521 175.999 8.514 K623N-A622C-K623H 126.755 176.517 7.864 ; 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 . . H 1 HN . . 13.9 ppm . . . 4.7 . . 30608 3 2 . . C 13 CO . . 14 ppm . . . 173.5 . . 30608 3 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 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 30608 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name 'NOESY HNHAro-CMHM' _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 R34H-V35CG2-QG2 8.044 20.222 0.600 V35H-CG2-QG2 8.448 20.198 0.601 M36H-V46CG2-QG2 9.216 20.734 0.890 H38H-V46CG2-QG2 7.957 20.777 0.891 V46H-CG2-QG2 9.550 20.761 0.893 V47H-CG2-QG2 9.563 21.006 0.955 V48H-CG2-QG2 8.941 20.262 0.710 V48H-L79CD2-QD2 8.973 24.279 0.581 L55H-CD2-QD2 8.540 24.151 0.519 Q56H-L55CD2-QD2 8.287 24.180 0.520 V58H-CG2-QG2 7.711 22.007 0.886 S60H-V58CG2-QG2 8.095 21.966 0.886 S60H-V61CG2-QG2 8.080 21.685 0.958 V61H-CG2-QG2 7.639 21.668 0.957 L62H-V61CG2-QG2 8.346 21.670 0.958 L62H-CD2-QD2 8.351 19.661 0.112 L62H-L584CD2-QD2 8.378 26.902 0.789 L79H-CD2-QD2 9.586 24.344 0.585 V583H-CG2-QG2 9.421 20.578 0.733 L584H-V583CG2-QG2 9.652 20.605 0.732 L591H-CD2-QD2 8.577 24.955 0.486 L608H-CD2-QD2 8.106 22.710 0.794 ; 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 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 4 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 4 3 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 4 stop_ save_ save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 30608 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 14 _Spectral_peak_list.Experiment_name 'NOESY HM-CMHM' _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 V35QG2-CG2-QG2 0.603 20.220 0.602 V35QG2-V47CG2-QG2 0.595 21.024 0.958 V35QG2-V61CG2-QG2 0.611 21.677 0.957 V35QG2-L62CD2-QD2 0.598 19.685 0.113 V46QG2-CG2-QG2 0.895 20.778 0.895 V47QG2-V35CG2-QG2 0.961 20.210 0.604 V47QG2-CG2-QG2 0.959 21.023 0.958 V47QG2-L62CD2-QD2 0.960 19.654 0.113 V47QG2-L79CD2-QD2 0.959 24.324 0.584 L55QD2-CD2-QD2 0.511 24.161 0.511 V58QG2-CG2-QG2 0.889 22.005 0.888 V58QG2-V61CG2-QG2 0.884 21.677 0.958 V61QG2-V58CG2-QG2 0.965 21.952 0.888 V61QG2-CG2-QG2 0.959 21.674 0.958 L62QD2-V35CG2-QG2 0.110 20.189 0.601 L62QD2-V47CG2-QG2 0.112 21.036 0.958 L62QD2-V58CG2-QG2 0.103 22.069 0.883 L62QD2-V61CG2-QG2 0.112 21.794 0.952 L62QD2-CD2-QD2 0.112 19.661 0.112 L62QD2-L79CD2-QD2 0.115 24.326 0.587 L62QD2-L584CD2-QD2 0.119 26.918 0.791 L79QD2-CD2-QD2 0.586 24.318 0.585 L79QD2-L584CD2-QD2 0.581 26.925 0.792 L578QD2-CD2-QD2 0.629 22.688 0.628 V583QG2-CG2-QG2 0.733 20.559 0.732 L584QD2-L62CD2-QD2 0.798 19.644 0.113 L584QD2-L79CD2-QD2 0.785 24.325 0.585 L584QD2-CD2-QD2 0.797 26.925 0.792 L591QD2-CD2-QD2 0.485 24.980 0.484 L591QD2-L608CD2-QD2 0.488 22.732 0.793 L608QD2-L591CD2-QD2 0.795 24.982 0.485 L608QD2-CD2-QD2 0.793 22.743 0.792 ; 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 . . H 1 H-methyl . . 16 ppm . . . 4.696 . . 30608 5 2 . . C 13 C-methyl . . 20 ppm . . . 17 . . 30608 5 3 . . H 1 H-methyl . . 3 ppm . . . 4.696 . . 30608 5 stop_ save_ save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 30608 _Spectral_peak_list.ID 6 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name TROSY-HNCA _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 F21N-P20CA-F21H 119.954 62.990 8.011 F21N-CA-H 119.925 57.347 8.008 A22N-F21CA-A22H 125.676 57.258 8.097 A22N-CA-H 125.818 51.681 8.099 K23N-A22CA-K23H 121.361 51.586 8.210 K23N-CA-H 121.286 56.236 8.213 S24N-K23CA-S24H 117.178 55.947 8.315 S24N-CA-H 117.197 58.160 8.313 T25N-S24CA-T25H 116.183 58.041 8.119 T25N-CA-H 116.028 61.661 8.125 A26N-T25CA-A26H 126.266 61.685 8.141 A26N-CA-H 126.248 52.163 8.139 R27N-A26CA-R27H 120.117 52.085 8.232 R27N-CA-H 120.172 55.501 8.235 S28N-R27CA-S28H 116.697 55.472 8.094 S28N-CA-H 116.502 58.149 8.096 F29N-S28CA-F29H 121.937 58.164 8.006 F29N-CA-H 121.853 55.488 8.005 D31N-CA-H 118.932 54.680 8.299 G32N-D31CA-G32H 107.896 54.644 8.270 G32N-CA-H 107.981 44.679 8.277 R34N-I33CA-R34H 125.745 60.906 8.023 R34N-CA-H 125.814 54.276 8.027 M36N-V35CA-M36H 124.777 60.697 9.205 M36N-CA-H 124.769 53.589 9.202 D37N-M36CA-D37H 125.345 53.601 8.998 D37N-CA-H 125.316 55.117 9.000 H38N-D37CA-H38H 125.272 55.112 7.943 H38N-CA-H 125.508 55.959 7.943 T40N-CA-H 109.466 61.583 9.364 M41N-CA-H 123.219 56.408 8.164 D43N-CA-H 114.338 51.974 7.798 T44N-CA-H 116.436 62.565 7.582 Q45N-T44CA-Q45H 126.040 62.567 8.857 Q45N-CA-H 126.149 54.896 8.857 V46N-Q45CA-V46H 124.308 54.890 9.547 V46N-CA-H 124.281 61.610 9.545 V47N-V46C-V47H 128.626 61.624 9.555 V47N-CA-H 128.544 60.037 9.553 V48N-V47CA-V48H 126.907 60.030 8.941 V48N-CA-H 126.843 61.191 8.943 I49N-CA-H 127.709 57.764 8.914 K51N-P50CA-K51H 121.456 62.878 8.346 K51N-CA-H 121.489 55.966 8.345 S52N-K51CA-S52H 119.177 56.111 8.345 A53N-S52CA-A53H 124.842 58.236 7.528 A53N-CA-H 124.921 51.444 7.536 D54N-A53CA-D54H 120.874 51.423 8.402 D54N-CA-H 120.951 53.956 8.399 D54N-CA-H 120.814 52.885 8.403 L55N-D54CA-L55H 129.068 52.916 8.535 L55N-CA-H 129.070 58.140 8.532 Q56N-L55CA-Q56H 117.074 58.038 8.290 S57N-CA-H 116.660 61.406 7.810 V58N-S57CA-V58H 122.195 61.374 7.714 V58N-CA-H 122.215 66.523 7.706 I59N-V58CA-I59H 119.913 66.360 8.523 S60N-I59CA-S60H 118.398 65.698 8.090 S60N-CA-H 118.411 62.186 8.089 V61N-CA-H 123.122 65.913 7.649 L62N-V61CA-L62H 119.690 66.039 8.329 L62N-CA-H 119.866 52.976 8.342 T63N-L62CA-T63H 116.580 56.629 8.385 A64N-CA-H 122.515 54.661 7.047 K65N-A64CA-K65H 119.281 54.699 7.915 K65N-CA-H 119.132 58.744 7.924 G66N-K65CA-G66H 109.538 58.672 9.280 G66N-CA-H 109.579 46.622 9.277 K67N-G66CA-K67H 119.841 46.623 8.182 K67N-CA-H 119.873 59.017 8.178 E68N-K67CA-E68H 119.366 58.886 7.718 E68N-CA-H 119.376 58.029 7.718 A69N-E68CA-A69H 123.172 58.040 7.817 A69N-C-H 123.141 53.713 7.815 G70N-A69CA-G70H 103.320 53.678 7.674 G70N-CA-H 103.337 44.301 7.675 Q72N-P71CA-Q72H 115.948 64.704 8.633 Q72N-CA-H 115.916 55.251 8.633 G73N-Q72CA-G73H 109.004 55.242 7.255 G73N-CA-H 108.991 42.947 7.254 R74N-G73CA-R74H 119.152 42.917 8.373 N75N-R74CA-N75H 119.694 55.052 7.292 N75N-CA-H 119.643 51.661 7.292 K76N-CA-H 123.254 54.305 8.010 F77N-K76CA-F77H 118.752 54.282 8.983 F77N-CA-H 118.797 55.371 8.981 I78N-F77CA-I78H 125.267 55.343 9.064 I78N-CA-H 125.158 59.923 9.062 L79N-I78CA-L79H 128.482 59.946 9.604 L79N-CA-H 128.176 53.839 9.606 L80N-L79CA-L80H 123.377 53.898 8.946 L80N-CA-H 123.385 52.670 8.945 S81N-CA-H 116.785 56.882 8.654 G82N-S81CA-G82H 112.396 56.864 8.344 G82N-CA-H 112.364 44.486 8.342 D83N-G82CA-D83H 120.376 44.504 8.245 D83N-CA-H 120.303 53.458 8.244 T84N-D83CA-T84H 114.931 53.450 8.184 T84N-CA-H 114.920 61.654 8.181 S85N-T84CA-S85H 118.697 61.673 8.392 S85N-CA-H 118.696 58.518 8.392 A86N-S85CA-A86H 125.934 58.486 8.295 A86N-CA-H 125.929 52.451 8.295 L91N-N90CA-L91H 122.135 52.917 7.946 L91N-CA-H 122.113 54.893 7.944 A569N-CA-H 126.474 52.054 8.179 Q570N-A569CA-Q570H 120.523 52.002 8.441 Q570N-CA-H 120.467 55.302 8.440 A571N-Q570CA-A571H 126.399 55.300 8.375 A571N-CA-H 126.331 52.198 8.375 G572N-A571CA-G572H 109.095 52.193 8.334 G572N-CA-H 109.010 44.428 8.333 A573N-G572CA-A573H 124.134 44.297 8.052 A573N-CA-H 124.201 51.955 8.055 A574N-CA-H 123.143 52.020 8.232 N575N-A574CA-N575H 117.898 52.043 8.253 N575N-CA-H 117.890 52.793 8.251 R576N-N575CA-R576H 121.729 52.777 8.136 R576N-CA-H 121.695 55.514 8.135 S577N-CA-H 118.161 57.818 8.465 L578N-S577CA-L578H 124.108 57.796 8.096 L578N-CA-H 124.172 53.876 8.103 G581N-E580CA-G581H 108.460 51.881 8.109 G581N-CA-H 108.363 43.707 8.115 F582N-CA-H 117.714 56.586 8.438 F582N-CA-H 117.311 55.779 8.462 V583N-CA-H 119.480 60.204 9.422 L584N-V583CA-L584H 133.046 60.029 9.653 L584N-CA-H 133.016 52.734 9.659 D585N-L584CA-D585H 127.990 52.681 9.073 D585N-CA-H 128.023 52.063 9.075 T586N-D585CA-T586H 113.777 52.051 7.924 T586N-CA-H 113.797 64.481 7.926 T586N-M587CA-H 121.379 63.883 8.506 M587N-T586CA-M587H 120.686 64.413 8.571 M587N-CA-H 120.937 55.916 8.574 N588N-M587CA-N588H 115.460 55.784 7.333 N588N-CA-H 115.527 51.838 7.330 D589N-N588CA-D589H 118.219 51.809 7.614 D589N-CA-H 118.217 55.125 7.615 S590N-CA-H 111.919 56.243 8.095 L591N-S590CA-L591H 126.978 56.262 8.508 L591N-CA-H 126.809 53.509 8.507 F600N-CA-H 124.300 58.242 8.236 D607N-CA-H 120.394 54.247 8.151 L608N-CA-H 123.168 55.261 8.079 G609N-L608CA-G609H 108.557 55.019 8.303 G609N-CA-H 108.634 44.730 8.306 M610N-G609CA-M610H 119.841 44.877 8.123 M610N-CA-H 119.850 55.272 8.124 G611N-M610CA-G611H 109.504 55.234 8.369 G611N-CA-H 109.496 44.587 8.367 N612N-CA-H 118.829 52.726 8.164 I613N-N612CA-I613H 121.468 52.745 7.991 I613N-CA-H 121.480 60.973 7.989 S614N-CA-H 119.821 57.860 8.216 E621N-P620CA-E621H 121.585 62.615 8.508 E621N-CA-H 121.547 55.987 8.510 A622N-E621CA-A622H 126.902 55.970 8.254 A622N-CA-H 126.939 51.810 8.254 K623N-A622CA-K623H 126.936 51.799 7.854 K623N-CA-H 126.918 57.127 7.854 ; 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 . . H 1 HN . . 13.9 ppm . . . 4.7 . . 30608 6 2 . . C 13 CA . . 30 ppm . . . 55 . . 30608 6 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 6 stop_ save_ save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 30608 _Spectral_peak_list.ID 7 _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.Experiment_ID 5 _Spectral_peak_list.Experiment_name TROSY-HNCB _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 F21N-P20CB-F21H 119.953 30.766 8.001 F21N-CB-H 119.913 38.689 8.003 A22N-F21CB-A22H 125.701 38.662 8.111 A22N-CB-H 125.627 18.804 8.112 K23N-A22CB-K23H 121.191 18.690 8.219 K23N-CB-H 121.160 32.017 8.222 S24N-K23CB-S24H 116.931 32.028 8.295 S24N-CB-H 116.937 63.198 8.296 T25N-S24CB-T25H 115.985 63.199 8.121 T25N-CB-H 115.976 69.223 8.118 A26N-T25CB-A26H 126.150 69.203 8.135 A26N-CB-H 126.136 18.470 8.136 R27N-A26CB-R27H 120.109 18.432 8.232 R27N-CB-H 120.199 29.882 8.231 S28N-R27CB-S28H 116.273 29.829 8.096 S28N-CB-H 116.265 63.286 8.097 F29N-CB-H 121.732 41.365 7.999 D31N-CB-H 118.798 40.228 8.296 G32N-D31CB-G32H 107.925 40.205 8.262 R34N-I33CB-R34H 125.569 37.254 8.034 R34N-CB-H 125.634 31.718 8.032 M36N-V35CB-M36H 124.678 33.427 9.209 M36N-CB-H 124.723 35.776 9.205 D37N-M36CB-D37H 125.332 35.712 8.998 D37N-CB-H 125.299 38.847 8.998 H38N-D37CB-H38H 125.463 38.830 7.941 H38N-CB-H 125.451 31.417 7.941 T40N-P39CB-T40H 109.409 31.809 9.362 T40N-CB-H 109.340 69.625 9.366 D43N-P42CB-D43H 114.228 30.956 7.792 D43N-CB-H 114.255 40.599 7.793 T44N-D43CB-T44H 116.417 40.486 7.589 T44N-CB-H 116.406 71.210 7.586 Q45N-T44CB-Q45H 126.101 71.219 8.861 Q45N-CB-H 126.089 32.140 8.860 V46N-CB-H 124.237 32.222 9.544 V47N-V46CB-V47H 128.464 32.293 9.554 V47N-CB-H 128.491 33.418 9.558 V48N-V47CB-V48H 126.787 33.488 8.939 V48N-CB-H 126.718 31.626 8.938 I49N-V48CB-I49H 127.699 31.614 8.915 I49N-CB-H 127.633 39.217 8.919 K51N-P50CB-K51H 121.367 31.177 8.359 K51N-CB-H 121.379 29.561 8.357 S52N-K51CB-S52H 119.097 29.608 8.342 S52N-CB-H 119.087 62.723 8.343 A53N-S52CB-A53H 124.893 62.629 7.528 A53N-CB-H 124.940 18.964 7.529 D54N-A53CB-D54H 120.955 18.916 8.413 D54N-CB-H 121.002 40.917 8.414 L55N-CB-H 129.031 40.805 8.536 Q56N-L55CB-Q56H 116.545 40.771 8.292 Q56N-CB-H 116.669 26.749 8.290 S57N-Q56CB-S57H 116.686 26.716 7.810 S57N-CB-H 116.660 61.989 7.808 V58N-S57CB-V58H 122.228 61.981 7.705 V58N-CB-H 122.246 30.555 7.710 I59N-V58CB-I59H 119.817 30.500 8.528 I59N-CB-H 119.803 36.280 8.527 S60N-I59CB-S60H 118.422 36.332 8.094 V61N-CB-H 123.062 30.904 7.642 L62N-V61CB-L62H 119.692 30.940 8.340 L62N-CB-H 119.681 39.381 8.337 T63N-L62CB-T63H 116.578 39.379 8.394 T63N-CB-H 116.642 68.106 8.389 A64N-T63CB-A64H 122.435 68.128 7.045 A64N-CB-H 122.430 17.008 7.044 K65N-A64CB-K65H 119.092 16.954 7.921 K65N-CB-H 119.092 31.538 7.921 G66N-K65CB-G66H 109.473 31.551 9.281 K67N-CB-H 119.723 31.287 8.182 E68N-K67CB-E68H 119.414 31.256 7.714 E68N-CB-H 119.417 28.787 7.715 A69N-E68CB-A69H 123.099 28.772 7.817 A69N-CB-H 123.101 18.183 7.816 G70N-A69CB-G70H 103.169 18.170 7.675 Q72N-P71CB-Q72H 115.853 31.331 8.638 Q72N-CB-H 115.846 27.669 8.637 G73N-Q72CB-G73H 108.985 27.657 7.251 R74N-CB-H 119.022 26.523 8.374 N75N-R74CB-N75H 119.568 26.518 7.292 N75N-CB-H 119.566 39.762 7.290 K76N-N75CB-K76H 123.145 39.757 8.015 K76N-CB-H 123.224 33.709 8.016 F77N-K76CB-F77H 118.642 33.718 8.983 F77N-CA-H 118.691 42.169 8.982 I78N-F77CB-I78H 125.158 42.179 9.058 L79N-CB-H 128.170 41.130 9.602 L80N-L79CB-L80H 123.339 41.040 8.959 L80N-CB-H 123.356 43.742 8.955 S81N-L80CB-S81H 116.824 43.662 8.673 S81N-CB-H 116.822 63.797 8.669 G82N-S81CB-G82H 112.458 64.002 8.338 D83N-CB-H 120.501 41.294 8.256 T84N-D83CB-T84H 114.828 41.325 8.194 T84N-CB-H 114.841 69.230 8.194 S85N-T84CB-S85H 118.595 69.189 8.409 S85N-CB-H 118.635 63.430 8.408 A86N-S85CB-A86H 125.970 63.425 8.315 A86N-CB-H 125.904 18.364 8.318 E87N-A86CB-E87H 119.459 18.366 8.286 E87N-CB-H 119.491 29.139 8.285 L91N-N90CB-L91H 122.056 41.525 7.954 L91N-CB-H 121.922 38.561 7.944 A569N-CB-H 126.371 18.503 8.187 Q570N-A569CB-Q570H 120.441 18.507 8.442 Q570N-CB-H 120.435 28.589 8.442 A571N-Q570CB-A571H 126.272 28.627 8.373 A571N-CB-H 126.277 18.366 8.374 G572N-A571CB-G572H 109.011 18.364 8.335 A573N-CB-H 124.108 18.541 8.052 A574N-CB-H 123.092 18.376 8.231 N575N-A574CB-N575H 117.842 18.332 8.258 N575N-CB-H 117.843 38.259 8.257 R576N-N575CB-R576H 121.689 38.234 8.128 R576N-CB-H 121.665 30.208 8.127 S577N-R576CB-S577H 118.156 30.178 8.473 S577N-CB-H 118.151 63.579 8.481 L578N-S577CB-L578H 124.188 63.608 8.112 L578N-CB-H 124.184 42.564 8.111 F582N-CB-H 117.275 43.317 8.457 V583N-F582CB-V583H 119.476 43.464 9.425 V583N-CB-H 119.619 32.981 9.422 L584N-CB-H 132.979 43.724 9.654 D585N-L584CB-D585H 127.903 43.727 9.072 D585N-CB-H 127.913 40.771 9.071 T586N-D585CB-T586H 113.740 40.773 7.920 T586N-CB-H 113.740 68.518 7.919 M587N-T586CB-M587H 120.571 68.501 8.573 M587N-CB-H 120.571 32.173 8.573 N588N-M587CB-N588H 115.484 32.237 7.329 N588N-CB-H 115.474 38.610 7.328 D589N-CB-H 118.129 38.651 7.608 S590N-D589CB-S590H 111.898 38.643 8.094 S590N-CB-H 111.879 66.101 8.093 L591N-S590CB-L591H 126.767 66.155 8.523 L591N-CB-H 126.837 44.021 8.527 S592N-CB-H 120.383 64.892 8.619 F600N-S599CB-F600H 124.302 63.009 8.239 F600N-CB-H 124.251 41.186 8.239 D607N-E606CB-D607H 120.400 28.976 8.141 D607N-CB-H 120.440 40.452 8.140 L608N-CB-H 122.389 41.051 8.098 G609N-L608CB-G609H 108.546 40.950 8.315 M610N-CB-H 119.666 32.007 8.154 G611N-M610CB-G611H 109.488 31.714 8.368 N612N-CB-H 118.798 38.388 8.174 I613N-CB-H 121.424 38.288 7.983 S614N-CB-H 119.650 63.060 8.214 E621N-P620CB-E621H 121.624 33.486 8.519 E621N-CB-H 121.548 29.531 8.518 A622N-E621CB-A622H 126.860 29.561 8.255 A622N-CB-H 126.860 18.369 8.255 K623N-A622CB-K623H 126.926 18.366 7.852 K623N-CB-H 126.925 32.844 7.852 ; 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 . . H 1 HN . . 13.9 ppm . . . 4.7 . . 30608 7 2 . . C 13 CB . . 70 ppm . . . 43 . . 30608 7 3 . . N 15 N . . 35 ppm . . . 117 . . 30608 7 stop_ save_ save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 30608 _Spectral_peak_list.ID 8 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name 'NOESY N-NHN' _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 F21N-N-H 119.922 119.923 8.005 A22N-F21N-H 125.695 120.011 8.005 A22N-N-H 125.656 125.664 8.119 A22N-K23N-H 125.891 120.760 8.217 A22N-T40N-H 125.746 109.388 9.368 K23N-A22N-H 121.198 125.858 8.107 K23N-N-H 120.944 120.919 8.217 T25N-N-H 116.220 116.144 8.131 T25N-A26N-H 115.903 126.082 8.142 A26N-T25N-H 126.043 116.063 8.121 A26N-N-H 126.106 126.115 8.142 F29N-N-H 121.598 121.587 8.014 G32N-N-H 107.840 107.856 8.269 R34N-N-H 125.602 125.612 8.040 R34N-V48N-H 125.575 126.776 8.952 M36N-N-H 124.771 124.793 9.212 D37N-N-H 125.278 125.289 9.003 H38N-N-H 125.411 125.424 7.942 H38N-T44N-H 125.362 116.299 7.586 T40N-A22N-H 109.335 125.734 8.115 T40N-N-H 109.328 109.331 9.375 D43N-N-H 114.236 114.235 7.798 D43N-T44N-H 114.262 116.408 7.592 T44N-H38N-H 116.597 125.423 7.943 T44N-D43N-H 116.400 114.224 7.797 T44N-N-H 116.390 116.387 7.591 Q45N-N-H 126.077 126.093 8.863 Q45N-K76N-H 126.010 123.279 8.023 V46N-H38N-H 124.155 125.411 7.941 V46N-N-H 124.233 124.215 9.555 V47N-N-H 128.499 128.520 9.562 V47N-V48N-H 128.606 126.814 8.948 V47N-I78N-H 128.466 125.152 9.055 V47N-L80N-H 128.355 123.399 8.963 V48N-R34N-H 126.744 125.630 8.040 V48N-V47N-H 126.806 128.481 9.563 V48N-N-H 126.762 126.774 8.948 I49N-N-H 127.683 127.680 8.924 I49N-G82N-H 127.687 112.543 8.351 K51N-N-H 121.376 121.391 8.367 K51N-A622N-H 121.379 126.846 8.262 S52N-N-H 119.059 119.076 8.347 A53N-N-H 124.902 124.915 7.537 D54N-N-H 121.009 121.010 8.420 D54N-L55N-H 121.011 128.949 8.546 L55N-D54N-H 128.926 121.019 8.417 L55N-N-H 129.002 129.017 8.543 L55N-Q56N-H 129.066 116.555 8.290 L55N-S57N-H 129.019 116.647 7.808 Q56N-L55N-H 116.566 129.023 8.542 Q56N-N-H 116.591 116.596 8.290 S57N-N-H 116.607 116.629 7.812 S57N-V58N-H 116.606 122.228 7.714 S57N-I59N-H 116.652 119.822 8.535 S57N-S60N-H 116.619 118.411 8.083 V58N-Q56N-H 122.313 116.574 8.289 V58N-S57N-H 122.258 116.645 7.811 V58N-N-H 122.248 122.252 7.713 V58N-I59N-H 122.302 119.874 8.535 V58N-S60N-H 122.190 118.401 8.087 I59N-S57N-H 119.825 116.686 7.812 I59N-V58N-H 119.799 122.262 7.713 I59N-N-H 119.823 119.830 8.535 I59N-S60N-H 119.801 118.434 8.089 S60N-S57N-H 118.403 116.555 7.810 S60N-V58N-H 118.368 122.279 7.709 S60N-I59N-H 118.402 119.858 8.535 S60N-N-H 118.405 118.415 8.088 S60N-V61N-H 118.407 123.067 7.649 V61N-S60N-H 123.056 118.423 8.087 V61N-N-H 123.031 123.043 7.647 V61N-L62N-H 123.021 119.657 8.340 V61N-T63N-H 123.166 116.643 8.398 L62N-V61N-H 119.686 123.058 7.647 L62N-N-H 119.608 119.626 8.337 L62N-T63N-H 119.637 116.643 8.396 T63N-V61N-H 116.604 123.122 7.648 T63N-L62N-H 116.623 119.681 8.340 T63N-N-H 116.608 116.646 8.396 T63N-A64N-H 116.631 122.407 7.051 T63N-K65N-H 116.714 119.059 7.928 T63N-G66N-H 116.595 109.319 9.286 A64N-T63N-H 122.368 116.624 8.398 A64N-N-H 122.391 122.388 7.049 A64N-K65N-H 122.390 119.080 7.924 A64N-G66N-H 122.484 109.538 9.281 K65N-N-H 119.135 119.090 7.923 G66N-T63N-H 109.422 116.717 8.393 G66N-K65N-H 109.515 119.124 7.925 G66N-N-H 109.506 109.496 9.285 G66N-E68N-H 109.543 119.396 7.721 G66N-A69N-H 109.446 123.074 7.822 K67N-N-H 119.651 119.676 8.171 K67N-G572N-H 119.676 108.944 8.335 E68N-G66N-H 119.409 109.476 9.286 E68N-N-H 119.466 119.403 7.721 E68N-A69N-H 119.452 123.093 7.824 E68N-G70N-H 119.360 133.180 7.684 A69N-E68N-H 123.104 119.441 7.720 A69N-N-H 123.093 123.096 7.823 A69N-G70N-H 123.087 133.208 7.685 G70N-E68N-H 133.204 119.397 7.720 G70N-A69N-H 133.213 123.095 7.824 G70N-N-H 133.198 133.211 7.686 Q72N-G70N-H 115.770 133.082 7.682 Q72N-N-H 115.829 115.839 8.638 Q72N-G73N-H 115.859 108.975 7.260 G73N-G70N-H 109.030 133.239 7.686 G73N-Q72N-H 108.966 115.850 8.637 G73N-N-H 108.968 108.979 7.260 G73N-R74N-H 108.982 119.061 8.379 R74N-G73N-H 119.031 108.998 7.254 R74N-N-H 119.018 119.021 8.375 N75N-N-H 119.534 119.556 7.297 N75N-K76N-H 119.567 123.188 8.020 K76N-Q45N-H 123.043 126.110 8.859 K76N-N75N-H 123.184 119.561 7.297 K76N-N-H 123.155 123.183 8.017 F77N-N-H 118.654 118.662 8.984 F77N-L584N-H 118.649 132.995 9.655 I78N-V47N-H 125.200 128.498 9.561 I78N-N-H 125.178 125.198 9.060 L79N-N-H 128.164 128.158 9.599 L79N-F582N-H 128.096 117.202 8.457 L79N-L584N-H 128.079 133.112 9.656 L80N-V47N-H 123.354 128.510 9.565 L80N-N-H 123.414 123.433 8.966 S81N-N-H 116.877 116.889 8.676 S81N-G82N-H 116.820 112.438 8.348 G82N-I49N-H 112.396 127.829 8.925 G82N-N-H 112.370 112.397 8.349 D83N-G82N-H 120.537 112.454 8.347 D83N-N-H 120.750 120.778 8.268 T84N-N-H 114.816 114.831 8.204 T84N-S85N-H 114.788 118.637 8.417 S85N-T84N-H 118.630 114.832 8.204 S85N-N-H 118.661 118.664 8.418 S85N-A86N-H 118.662 125.976 8.324 A86N-L80N-H 125.878 123.571 8.973 A86N-S85N-H 125.982 118.636 8.420 A86N-N-H 125.953 125.976 8.326 A86N-E87N-H 125.970 119.552 8.292 E87N-A86N-H 119.565 125.963 8.325 E87N-N-H 119.523 119.538 8.292 A569N-N-H 126.419 126.438 8.194 A569N-L584N-H 126.469 133.076 9.649 Q570N-N-H 120.475 120.483 8.447 A571N-N-H 126.256 126.261 8.378 G572N-K67N-H 109.523 119.725 8.172 G572N-N-H 109.025 109.028 8.340 G572N-A573N-H 108.942 124.073 8.058 A573N-G572N-H 124.146 108.960 8.341 A573N-N-H 124.097 124.103 8.058 A574N-N-H 123.082 123.089 8.234 A574N-D575N-H 123.033 117.841 8.265 D575N-A574N-H 117.847 123.049 8.236 N575N-N-H 117.840 117.848 8.264 N575N-R576N-H 117.908 121.646 8.133 R576N-N575N-H 121.749 117.894 8.266 R576N-N-H 121.678 121.673 8.134 S577N-N-H 118.132 118.152 8.483 S577N-L578N-H 118.171 124.115 8.121 578N-S577N-H 124.126 118.156 8.484 L578N-N-H 124.146 124.148 8.119 F582N-L79N-H 117.259 128.077 9.604 F582N-N-H 117.214 117.317 8.456 V583N-N-H 119.542 119.554 9.428 V583N-S592N-H 119.574 120.323 8.630 L584N-F77N-H 132.980 118.653 8.985 L584N-A569N-H 133.118 126.441 8.195 L584N-N-H 132.993 132.993 9.654 D585N-N-H 127.914 127.933 9.078 D585N-T586N-H 127.852 113.773 7.926 D585N-S590N-H 127.908 111.895 8.100 T586N-D585N-H 113.723 128.014 9.076 T586N-N-H 113.696 113.692 7.928 T586N-M587N-H 113.758 120.520 8.578 T586N-N588N-H 113.756 115.523 7.330 T586N-D589N-H 113.636 118.121 7.610 M587N-T586N-H 120.544 113.755 7.926 M587N-N-H 120.526 120.531 8.580 M587N-N588N-H 120.565 115.483 7.334 M587N-D589N-H 120.546 118.160 7.614 M587N-S590N-H 120.540 111.846 8.105 N588N-T586N-H 115.553 113.746 7.927 N588N-M587N-H 115.484 120.596 8.578 N588N-N-H 115.478 115.493 7.336 N588N-D589N-H 115.500 118.113 7.617 D589N-T586N-H 118.270 113.835 7.923 D589N-M587N-H 118.115 120.583 8.579 D589N-N588N-H 118.136 115.522 7.334 D589N-N-H 118.134 118.151 7.616 D589N-S590N-H 118.140 111.897 8.099 S590N-D585N-H 111.890 127.964 9.079 S590N-M587N-H 111.882 120.640 8.581 S590N-N588N-H 111.875 115.577 7.332 S590N-D589N-H 111.890 118.145 7.615 S590N-N-H 111.900 111.906 8.099 L591N-N-H 126.827 126.833 8.528 S592N-V583N-H 120.402 119.560 9.430 S592N-N-H 120.436 120.423 8.631 F600N-N-H 124.208 124.137 8.241 D607N-N-H 120.372 120.354 8.145 L608N-N-H 122.315 122.310 8.105 L608N-G609N-H 122.353 108.553 8.315 G609N-L608N-H 108.535 122.317 8.106 G609N-N-H 108.551 108.549 8.317 G611N-N612N-H 109.151 118.775 8.179 N612N-N-H 118.745 118.749 8.180 N612N-I613N-H 118.835 121.478 7.980 I613N-N612N-H 121.381 118.739 8.180 I613N-N-H 121.391 121.411 7.988 E621N-N-H 121.486 121.453 8.520 A622N-K51N-H 126.905 121.366 8.367 A622N-N-H 126.858 126.865 8.262 K623N-N-H 126.932 126.943 7.861 ; 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 . . 30 ppm . . . 119 . . 30608 8 2 . . N 15 N . . 30 ppm . . . 119 . . 30608 8 3 . . H 1 HN . . 16 ppm . . . 4.696 . . 30608 8 stop_ save_