data_27538 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27538 _Entry.Title ; Chemical Shift Assignments for the triphosphorylated C-terminal domain of histone H1.0 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-06 _Entry.Accession_date 2018-07-06 _Entry.Last_release_date 2018-07-06 _Entry.Original_release_date 2018-07-06 _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_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 'M. Angeles' Jimenez . . . . 27538 2 David Pantoja-Uceda . . . . 27538 3 Belen Chaves-Arquero . . . . 27538 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 27538 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27538 heteronucl_NOEs 1 27538 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 288 27538 '15N chemical shifts' 98 27538 '1H chemical shifts' 56 27538 'heteronuclear NOE values' 56 27538 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-01-24 2018-07-06 update BMRB 'update entry citation' 27538 1 . . 2018-11-16 2018-07-06 original author 'original release' 27538 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27537 'Chemical Shift Assignments for the C-terminal domain of histone H1.0' 27538 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27538 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30414042 _Citation.Full_citation . _Citation.Title ; A CON-based NMR assignment strategy for pro-rich intrinsically disordered proteins with low signal dispersion: the C-terminal domain of histone H1.0 as a case study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 72 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 139 _Citation.Page_last 148 _Citation.Year 2018 _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 Belen Chaves-Arquero . . . . 27538 1 2 David Pantoja-Uceda . . . . 27538 1 3 Alicia Roque . . . . 27538 1 4 Inmaculada Ponte . . . . 27538 1 5 Pedro Suau . . . . 27538 1 6 'M. Angeles' Jimenez . . . . 27538 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID IDP 27538 1 'assignment strategy' 27538 1 histone 27538 1 phosphorylation 27538 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27538 _Assembly.ID 1 _Assembly.Name pT-C-H1.0 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 pT-C-H1.0 1 $pT-C-H1.0 A . yes 'intrinsically disordered' no no . . . 27538 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pT-C-H1.0 _Entity.Sf_category entity _Entity.Sf_framecode pT-C-H1.0 _Entity.Entry_ID 27538 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pT-C-H1.0 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDEPKRSVAFKKTKKEVKKV AXPKKAAKPKKAASKAPSKK PKAXPVKKAKKKPAAXPKKA KKPKVVKVKPVKASKPKKAK TVKPKAKSSAKRASKKKRSH HHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 2-97 correspond to residues 98-193 of histone H1.0 from mouse. Residues 98-105 are the cloning-tag. Thr residues at positions 22, 44 and 56 are phosphorylated. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 105 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'Tri-phosphorylated C-terminal domain of histone H1.0' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 27538 1 2 . ASP . 27538 1 3 . GLU . 27538 1 4 . PRO . 27538 1 5 . LYS . 27538 1 6 . ARG . 27538 1 7 . SER . 27538 1 8 . VAL . 27538 1 9 . ALA . 27538 1 10 . PHE . 27538 1 11 . LYS . 27538 1 12 . LYS . 27538 1 13 . THR . 27538 1 14 . LYS . 27538 1 15 . LYS . 27538 1 16 . GLU . 27538 1 17 . VAL . 27538 1 18 . LYS . 27538 1 19 . LYS . 27538 1 20 . VAL . 27538 1 21 . ALA . 27538 1 22 . TPO . 27538 1 23 . PRO . 27538 1 24 . LYS . 27538 1 25 . LYS . 27538 1 26 . ALA . 27538 1 27 . ALA . 27538 1 28 . LYS . 27538 1 29 . PRO . 27538 1 30 . LYS . 27538 1 31 . LYS . 27538 1 32 . ALA . 27538 1 33 . ALA . 27538 1 34 . SER . 27538 1 35 . LYS . 27538 1 36 . ALA . 27538 1 37 . PRO . 27538 1 38 . SER . 27538 1 39 . LYS . 27538 1 40 . LYS . 27538 1 41 . PRO . 27538 1 42 . LYS . 27538 1 43 . ALA . 27538 1 44 . TPO . 27538 1 45 . PRO . 27538 1 46 . VAL . 27538 1 47 . LYS . 27538 1 48 . LYS . 27538 1 49 . ALA . 27538 1 50 . LYS . 27538 1 51 . LYS . 27538 1 52 . LYS . 27538 1 53 . PRO . 27538 1 54 . ALA . 27538 1 55 . ALA . 27538 1 56 . TPO . 27538 1 57 . PRO . 27538 1 58 . LYS . 27538 1 59 . LYS . 27538 1 60 . ALA . 27538 1 61 . LYS . 27538 1 62 . LYS . 27538 1 63 . PRO . 27538 1 64 . LYS . 27538 1 65 . VAL . 27538 1 66 . VAL . 27538 1 67 . LYS . 27538 1 68 . VAL . 27538 1 69 . LYS . 27538 1 70 . PRO . 27538 1 71 . VAL . 27538 1 72 . LYS . 27538 1 73 . ALA . 27538 1 74 . SER . 27538 1 75 . LYS . 27538 1 76 . PRO . 27538 1 77 . LYS . 27538 1 78 . LYS . 27538 1 79 . ALA . 27538 1 80 . LYS . 27538 1 81 . THR . 27538 1 82 . VAL . 27538 1 83 . LYS . 27538 1 84 . PRO . 27538 1 85 . LYS . 27538 1 86 . ALA . 27538 1 87 . LYS . 27538 1 88 . SER . 27538 1 89 . SER . 27538 1 90 . ALA . 27538 1 91 . LYS . 27538 1 92 . ARG . 27538 1 93 . ALA . 27538 1 94 . SER . 27538 1 95 . LYS . 27538 1 96 . LYS . 27538 1 97 . LYS . 27538 1 98 . ARG . 27538 1 99 . SER . 27538 1 100 . HIS . 27538 1 101 . HIS . 27538 1 102 . HIS . 27538 1 103 . HIS . 27538 1 104 . HIS . 27538 1 105 . HIS . 27538 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 27538 1 . ASP 2 2 27538 1 . GLU 3 3 27538 1 . PRO 4 4 27538 1 . LYS 5 5 27538 1 . ARG 6 6 27538 1 . SER 7 7 27538 1 . VAL 8 8 27538 1 . ALA 9 9 27538 1 . PHE 10 10 27538 1 . LYS 11 11 27538 1 . LYS 12 12 27538 1 . THR 13 13 27538 1 . LYS 14 14 27538 1 . LYS 15 15 27538 1 . GLU 16 16 27538 1 . VAL 17 17 27538 1 . LYS 18 18 27538 1 . LYS 19 19 27538 1 . VAL 20 20 27538 1 . ALA 21 21 27538 1 . TPO 22 22 27538 1 . PRO 23 23 27538 1 . LYS 24 24 27538 1 . LYS 25 25 27538 1 . ALA 26 26 27538 1 . ALA 27 27 27538 1 . LYS 28 28 27538 1 . PRO 29 29 27538 1 . LYS 30 30 27538 1 . LYS 31 31 27538 1 . ALA 32 32 27538 1 . ALA 33 33 27538 1 . SER 34 34 27538 1 . LYS 35 35 27538 1 . ALA 36 36 27538 1 . PRO 37 37 27538 1 . SER 38 38 27538 1 . LYS 39 39 27538 1 . LYS 40 40 27538 1 . PRO 41 41 27538 1 . LYS 42 42 27538 1 . ALA 43 43 27538 1 . TPO 44 44 27538 1 . PRO 45 45 27538 1 . VAL 46 46 27538 1 . LYS 47 47 27538 1 . LYS 48 48 27538 1 . ALA 49 49 27538 1 . LYS 50 50 27538 1 . LYS 51 51 27538 1 . LYS 52 52 27538 1 . PRO 53 53 27538 1 . ALA 54 54 27538 1 . ALA 55 55 27538 1 . TPO 56 56 27538 1 . PRO 57 57 27538 1 . LYS 58 58 27538 1 . LYS 59 59 27538 1 . ALA 60 60 27538 1 . LYS 61 61 27538 1 . LYS 62 62 27538 1 . PRO 63 63 27538 1 . LYS 64 64 27538 1 . VAL 65 65 27538 1 . VAL 66 66 27538 1 . LYS 67 67 27538 1 . VAL 68 68 27538 1 . LYS 69 69 27538 1 . PRO 70 70 27538 1 . VAL 71 71 27538 1 . LYS 72 72 27538 1 . ALA 73 73 27538 1 . SER 74 74 27538 1 . LYS 75 75 27538 1 . PRO 76 76 27538 1 . LYS 77 77 27538 1 . LYS 78 78 27538 1 . ALA 79 79 27538 1 . LYS 80 80 27538 1 . THR 81 81 27538 1 . VAL 82 82 27538 1 . LYS 83 83 27538 1 . PRO 84 84 27538 1 . LYS 85 85 27538 1 . ALA 86 86 27538 1 . LYS 87 87 27538 1 . SER 88 88 27538 1 . SER 89 89 27538 1 . ALA 90 90 27538 1 . LYS 91 91 27538 1 . ARG 92 92 27538 1 . ALA 93 93 27538 1 . SER 94 94 27538 1 . LYS 95 95 27538 1 . LYS 96 96 27538 1 . LYS 97 97 27538 1 . ARG 98 98 27538 1 . SER 99 99 27538 1 . HIS 100 100 27538 1 . HIS 101 101 27538 1 . HIS 102 102 27538 1 . HIS 103 103 27538 1 . HIS 104 104 27538 1 . HIS 105 105 27538 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27538 _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 $pT-C-H1.0 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . 27538 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 27538 _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 $pT-C-H1.0 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pCTH1.0 . . . 27538 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 27538 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID THR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1FMO _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27538 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 27538 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27538 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 27538 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 27538 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 27538 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 27538 TPO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27538 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 27538 TPO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 27538 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 27538 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 27538 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 27538 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 27538 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 27538 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 27538 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 27538 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 27538 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 27538 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 27538 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 27538 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 27538 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 27538 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 27538 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 27538 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 27538 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 27538 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 27538 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 27538 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 27538 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 27538 TPO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27538 TPO 2 . SING N H no N 2 . 27538 TPO 3 . SING N H2 no N 3 . 27538 TPO 4 . SING CA CB no N 4 . 27538 TPO 5 . SING CA C no N 5 . 27538 TPO 6 . SING CA HA no N 6 . 27538 TPO 7 . SING CB CG2 no N 7 . 27538 TPO 8 . SING CB OG1 no N 8 . 27538 TPO 9 . SING CB HB no N 9 . 27538 TPO 10 . SING CG2 HG21 no N 10 . 27538 TPO 11 . SING CG2 HG22 no N 11 . 27538 TPO 12 . SING CG2 HG23 no N 12 . 27538 TPO 13 . SING OG1 P no N 13 . 27538 TPO 14 . DOUB P O1P no N 14 . 27538 TPO 15 . SING P O2P no N 15 . 27538 TPO 16 . SING P O3P no N 16 . 27538 TPO 17 . SING O2P HOP2 no N 17 . 27538 TPO 18 . SING O3P HOP3 no N 18 . 27538 TPO 19 . DOUB C O no N 19 . 27538 TPO 20 . SING C OXT no N 20 . 27538 TPO 21 . SING OXT HXT no N 21 . 27538 TPO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27538 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 pT-C-H1.0 '[U-100% 13C; U-100% 15N]' . . 1 $pT-C-H1.0 . . 1 . . mM . . . . 27538 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27538 1 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27538 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27538 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% 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 pT-C-H1.0 '[U-100% 13C; U-100% 15N]' . . 1 $pT-C-H1.0 . . 1 . . mM . . . . 27538 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27538 2 3 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27538 2 4 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 27538 2 5 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 27538 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27538 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . pH 27538 1 pressure 1 . atm 27538 1 temperature 298 . K 27538 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27538 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27538 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27538 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27538 _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 . . 27538 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27538 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27538 _Software.ID 3 _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' . . 27538 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27538 3 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27538 _Software.ID 4 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27538 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27538 4 'peak picking' 27538 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27538 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27538 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27538 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 27538 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 2 '2D CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 3 '3D hacacoNcaNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 4 '3D hacaCOncaNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 5 '3D CBCANCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 7 '2D 1H-15N-HETNOE' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 8 '3D HncacoNH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 9 '3D hNcacoNH' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27538 1 stop_ save_ save_3D_HncacoNH _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode 3D_HncacoNH _NMR_spec_expt.Entry_ID 27538 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D HncacoNH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details 'Acquired using NUS' save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27538 _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 0.00 na indirect 0.251449530 . . . . . 27538 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'insert at center of experimental sample tube' . . . . 27538 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27538 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27538 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27538 1 2 '2D CON' . . . 27538 1 3 '3D hacacoNcaNCO' . . . 27538 1 4 '3D hacaCOncaNCO' . . . 27538 1 5 '3D CBCANCO' . . . 27538 1 6 '3D HNCO' . . . 27538 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 27538 1 2 $SPARKY . . 27538 1 3 $NMRPipe . . 27538 1 4 $NMRView . . 27538 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 1 1 MET C C 13 172.062 0.200 . 1 . . . . . 1 MET C . 27538 1 2 . 1 1 1 1 MET CA C 13 55.241 0.200 . 1 . . . . . 1 MET CA . 27538 1 3 . 1 1 1 1 MET CB C 13 32.761 0.200 . 1 . . . . . 1 MET CB . 27538 1 4 . 1 1 2 2 ASP C C 13 175.327 0.200 . 1 . . . . . 2 ASP C . 27538 1 5 . 1 1 2 2 ASP CA C 13 54.454 0.200 . 1 . . . . . 2 ASP CA . 27538 1 6 . 1 1 2 2 ASP CB C 13 41.269 0.200 . 1 . . . . . 2 ASP CB . 27538 1 7 . 1 1 2 2 ASP N N 15 123.976 0.200 . 1 . . . . . 2 ASP N . 27538 1 8 . 1 1 3 3 GLU H H 1 8.586 0.020 . 1 . . . . . 3 GLU H . 27538 1 9 . 1 1 3 3 GLU C C 13 174.406 0.200 . 1 . . . . . 3 GLU C . 27538 1 10 . 1 1 3 3 GLU CA C 13 54.384 0.200 . 1 . . . . . 3 GLU CA . 27538 1 11 . 1 1 3 3 GLU CB C 13 29.745 0.200 . 1 . . . . . 3 GLU CB . 27538 1 12 . 1 1 3 3 GLU N N 15 122.706 0.200 . 1 . . . . . 3 GLU N . 27538 1 13 . 1 1 4 4 PRO C C 13 176.941 0.200 . 1 . . . . . 4 PRO C . 27538 1 14 . 1 1 4 4 PRO CA C 13 63.518 0.200 . 1 . . . . . 4 PRO CA . 27538 1 15 . 1 1 4 4 PRO CB C 13 32.171 0.200 . 1 . . . . . 4 PRO CB . 27538 1 16 . 1 1 4 4 PRO N N 15 137.315 0.200 . 1 . . . . . 4 PRO N . 27538 1 17 . 1 1 5 5 LYS H H 1 8.468 0.020 . 1 . . . . . 5 LYS H . 27538 1 18 . 1 1 5 5 LYS CA C 13 56.357 0.200 . 1 . . . . . 5 LYS CA . 27538 1 19 . 1 1 5 5 LYS CB C 13 32.611 0.200 . 1 . . . . . 5 LYS CB . 27538 1 20 . 1 1 5 5 LYS N N 15 121.557 0.200 . 1 . . . . . 5 LYS N . 27538 1 21 . 1 1 6 6 ARG H H 1 8.382 0.020 . 1 . . . . . 6 ARG H . 27538 1 22 . 1 1 6 6 ARG C C 13 176.334 0.200 . 1 . . . . . 6 ARG C . 27538 1 23 . 1 1 6 6 ARG CA C 13 56.259 0.200 . 1 . . . . . 6 ARG CA . 27538 1 24 . 1 1 6 6 ARG CB C 13 31.060 0.200 . 1 . . . . . 6 ARG CB . 27538 1 25 . 1 1 7 7 SER H H 1 8.391 0.020 . 1 . . . . . 7 SER H . 27538 1 26 . 1 1 7 7 SER C C 13 174.668 0.200 . 1 . . . . . 7 SER C . 27538 1 27 . 1 1 7 7 SER CA C 13 58.347 0.200 . 1 . . . . . 7 SER CA . 27538 1 28 . 1 1 7 7 SER CB C 13 63.613 0.200 . 1 . . . . . 7 SER CB . 27538 1 29 . 1 1 7 7 SER N N 15 117.321 0.200 . 1 . . . . . 7 SER N . 27538 1 30 . 1 1 8 8 VAL H H 1 8.186 0.020 . 1 . . . . . 8 VAL H . 27538 1 31 . 1 1 8 8 VAL C C 13 175.796 0.200 . 1 . . . . . 8 VAL C . 27538 1 32 . 1 1 8 8 VAL CA C 13 62.371 0.200 . 1 . . . . . 8 VAL CA . 27538 1 33 . 1 1 8 8 VAL CB C 13 32.778 0.200 . 1 . . . . . 8 VAL CB . 27538 1 34 . 1 1 8 8 VAL N N 15 121.465 0.200 . 1 . . . . . 8 VAL N . 27538 1 35 . 1 1 9 9 ALA H H 1 8.275 0.020 . 1 . . . . . 9 ALA H . 27538 1 36 . 1 1 9 9 ALA C C 13 177.384 0.200 . 1 . . . . . 9 ALA C . 27538 1 37 . 1 1 9 9 ALA CA C 13 52.594 0.200 . 1 . . . . . 9 ALA CA . 27538 1 38 . 1 1 9 9 ALA CB C 13 19.192 0.200 . 1 . . . . . 9 ALA CB . 27538 1 39 . 1 1 9 9 ALA N N 15 126.788 0.200 . 1 . . . . . 9 ALA N . 27538 1 40 . 1 1 10 10 PHE H H 1 8.141 0.020 . 1 . . . . . 10 PHE H . 27538 1 41 . 1 1 10 10 PHE C C 13 175.580 0.200 . 1 . . . . . 10 PHE C . 27538 1 42 . 1 1 10 10 PHE CA C 13 57.922 0.200 . 1 . . . . . 10 PHE CA . 27538 1 43 . 1 1 10 10 PHE CB C 13 39.756 0.200 . 1 . . . . . 10 PHE CB . 27538 1 44 . 1 1 10 10 PHE N N 15 119.693 0.200 . 1 . . . . . 10 PHE N . 27538 1 45 . 1 1 11 11 LYS H H 1 8.161 0.020 . 1 . . . . . 11 LYS H . 27538 1 46 . 1 1 11 11 LYS C C 13 176.047 0.200 . 1 . . . . . 11 LYS C . 27538 1 47 . 1 1 11 11 LYS CA C 13 55.983 0.200 . 1 . . . . . 11 LYS CA . 27538 1 48 . 1 1 11 11 LYS CB C 13 33.419 0.200 . 1 . . . . . 11 LYS CB . 27538 1 49 . 1 1 11 11 LYS N N 15 123.329 0.200 . 1 . . . . . 11 LYS N . 27538 1 50 . 1 1 12 12 LYS H H 1 8.340 0.020 . 1 . . . . . 12 LYS H . 27538 1 51 . 1 1 12 12 LYS C C 13 176.702 0.200 . 1 . . . . . 12 LYS C . 27538 1 52 . 1 1 12 12 LYS CA C 13 56.528 0.200 . 1 . . . . . 12 LYS CA . 27538 1 53 . 1 1 12 12 LYS CB C 13 33.096 0.200 . 1 . . . . . 12 LYS CB . 27538 1 54 . 1 1 12 12 LYS N N 15 123.112 0.200 . 1 . . . . . 12 LYS N . 27538 1 55 . 1 1 13 13 THR H H 1 8.233 0.020 . 1 . . . . . 13 THR H . 27538 1 56 . 1 1 13 13 THR C C 13 174.354 0.200 . 1 . . . . . 13 THR C . 27538 1 57 . 1 1 13 13 THR CA C 13 61.556 0.200 . 1 . . . . . 13 THR CA . 27538 1 58 . 1 1 13 13 THR CB C 13 70.060 0.200 . 1 . . . . . 13 THR CB . 27538 1 59 . 1 1 13 13 THR N N 15 116.045 0.200 . 1 . . . . . 13 THR N . 27538 1 60 . 1 1 14 14 LYS C C 13 176.279 0.200 . 1 . . . . . 14 LYS C . 27538 1 61 . 1 1 14 14 LYS CA C 13 56.080 0.200 . 1 . . . . . 14 LYS CA . 27538 1 62 . 1 1 14 14 LYS CB C 13 33.210 0.200 . 1 . . . . . 14 LYS CB . 27538 1 63 . 1 1 14 14 LYS N N 15 124.219 0.200 . 1 . . . . . 14 LYS N . 27538 1 64 . 1 1 15 15 LYS H H 1 8.412 0.020 . 1 . . . . . 15 LYS H . 27538 1 65 . 1 1 15 15 LYS C C 13 176.287 0.200 . 1 . . . . . 15 LYS C . 27538 1 66 . 1 1 15 15 LYS CA C 13 56.065 0.200 . 1 . . . . . 15 LYS CA . 27538 1 67 . 1 1 15 15 LYS CB C 13 33.924 0.200 . 1 . . . . . 15 LYS CB . 27538 1 68 . 1 1 15 15 LYS N N 15 123.479 0.200 . 1 . . . . . 15 LYS N . 27538 1 69 . 1 1 16 16 GLU H H 1 8.531 0.020 . 1 . . . . . 16 GLU H . 27538 1 70 . 1 1 16 16 GLU C C 13 176.162 0.200 . 1 . . . . . 16 GLU C . 27538 1 71 . 1 1 16 16 GLU CA C 13 56.039 0.200 . 1 . . . . . 16 GLU CA . 27538 1 72 . 1 1 16 16 GLU CB C 13 30.702 0.200 . 1 . . . . . 16 GLU CB . 27538 1 73 . 1 1 16 16 GLU N N 15 123.287 0.200 . 1 . . . . . 16 GLU N . 27538 1 74 . 1 1 17 17 VAL H H 1 8.404 0.020 . 1 . . . . . 17 VAL H . 27538 1 75 . 1 1 17 17 VAL C C 13 175.928 0.200 . 1 . . . . . 17 VAL C . 27538 1 76 . 1 1 17 17 VAL CA C 13 62.215 0.200 . 1 . . . . . 17 VAL CA . 27538 1 77 . 1 1 17 17 VAL CB C 13 30.845 0.200 . 1 . . . . . 17 VAL CB . 27538 1 78 . 1 1 17 17 VAL N N 15 122.752 0.200 . 1 . . . . . 17 VAL N . 27538 1 79 . 1 1 18 18 LYS H H 1 8.459 0.020 . 1 . . . . . 18 LYS H . 27538 1 80 . 1 1 18 18 LYS C C 13 176.137 0.200 . 1 . . . . . 18 LYS C . 27538 1 81 . 1 1 18 18 LYS CA C 13 56.273 0.200 . 1 . . . . . 18 LYS CA . 27538 1 82 . 1 1 18 18 LYS CB C 13 33.160 0.200 . 1 . . . . . 18 LYS CB . 27538 1 83 . 1 1 18 18 LYS N N 15 126.019 0.200 . 1 . . . . . 18 LYS N . 27538 1 84 . 1 1 19 19 LYS C C 13 176.280 0.200 . 1 . . . . . 19 LYS C . 27538 1 85 . 1 1 19 19 LYS CA C 13 56.417 0.200 . 1 . . . . . 19 LYS CA . 27538 1 86 . 1 1 19 19 LYS CB C 13 33.273 0.200 . 1 . . . . . 19 LYS CB . 27538 1 87 . 1 1 19 19 LYS N N 15 124.175 0.200 . 1 . . . . . 19 LYS N . 27538 1 88 . 1 1 20 20 VAL H H 1 8.282 0.020 . 1 . . . . . 20 VAL H . 27538 1 89 . 1 1 20 20 VAL C C 13 175.593 0.200 . 1 . . . . . 20 VAL C . 27538 1 90 . 1 1 20 20 VAL CA C 13 62.081 0.200 . 1 . . . . . 20 VAL CA . 27538 1 91 . 1 1 20 20 VAL CB C 13 32.699 0.200 . 1 . . . . . 20 VAL CB . 27538 1 92 . 1 1 20 20 VAL N N 15 122.604 0.200 . 1 . . . . . 20 VAL N . 27538 1 93 . 1 1 21 21 ALA H H 1 8.470 0.020 . 1 . . . . . 21 ALA H . 27538 1 94 . 1 1 21 21 ALA C C 13 177.282 0.200 . 1 . . . . . 21 ALA C . 27538 1 95 . 1 1 21 21 ALA CA C 13 52.370 0.200 . 1 . . . . . 21 ALA CA . 27538 1 96 . 1 1 21 21 ALA CB C 13 19.265 0.200 . 1 . . . . . 21 ALA CB . 27538 1 97 . 1 1 21 21 ALA N N 15 128.700 0.200 . 1 . . . . . 21 ALA N . 27538 1 98 . 1 1 22 22 TPO H H 1 8.940 0.020 . 1 . . . . . 22 THR H . 27538 1 99 . 1 1 22 22 TPO C C 13 172.366 0.200 . 1 . . . . . 22 THR C . 27538 1 100 . 1 1 22 22 TPO CA C 13 60.054 0.200 . 1 . . . . . 22 THR CA . 27538 1 101 . 1 1 22 22 TPO CB C 13 73.336 0.200 . 1 . . . . . 22 THR CB . 27538 1 102 . 1 1 22 22 TPO N N 15 118.087 0.200 . 1 . . . . . 22 THR N . 27538 1 103 . 1 1 23 23 PRO C C 13 176.950 0.200 . 1 . . . . . 23 PRO C . 27538 1 104 . 1 1 23 23 PRO CA C 13 63.666 0.200 . 1 . . . . . 23 PRO CA . 27538 1 105 . 1 1 23 23 PRO CB C 13 32.173 0.200 . 1 . . . . . 23 PRO CB . 27538 1 106 . 1 1 23 23 PRO N N 15 139.498 0.200 . 1 . . . . . 23 PRO N . 27538 1 107 . 1 1 24 24 LYS H H 1 8.546 0.020 . 1 . . . . . 24 LYS H . 27538 1 108 . 1 1 24 24 LYS C C 13 176.776 0.200 . 1 . . . . . 24 LYS C . 27538 1 109 . 1 1 24 24 LYS CA C 13 56.410 0.200 . 1 . . . . . 24 LYS CA . 27538 1 110 . 1 1 24 24 LYS CB C 13 32.607 0.200 . 1 . . . . . 24 LYS CB . 27538 1 111 . 1 1 24 24 LYS N N 15 122.625 0.200 . 1 . . . . . 24 LYS N . 27538 1 112 . 1 1 25 25 LYS H H 1 8.438 0.020 . 1 . . . . . 25 LYS H . 27538 1 113 . 1 1 25 25 LYS C C 13 176.184 0.200 . 1 . . . . . 25 LYS C . 27538 1 114 . 1 1 25 25 LYS CA C 13 56.376 0.200 . 1 . . . . . 25 LYS CA . 27538 1 115 . 1 1 25 25 LYS CB C 13 33.022 0.200 . 1 . . . . . 25 LYS CB . 27538 1 116 . 1 1 25 25 LYS N N 15 123.281 0.200 . 1 . . . . . 25 LYS N . 27538 1 117 . 1 1 26 26 ALA C C 13 177.216 0.200 . 1 . . . . . 26 ALA C . 27538 1 118 . 1 1 26 26 ALA CA C 13 52.526 0.200 . 1 . . . . . 26 ALA CA . 27538 1 119 . 1 1 26 26 ALA CB C 13 19.155 0.200 . 1 . . . . . 26 ALA CB . 27538 1 120 . 1 1 26 26 ALA N N 15 125.694 0.200 . 1 . . . . . 26 ALA N . 27538 1 121 . 1 1 27 27 ALA H H 1 8.378 0.020 . 1 . . . . . 27 ALA H . 27538 1 122 . 1 1 27 27 ALA C C 13 177.467 0.200 . 1 . . . . . 27 ALA C . 27538 1 123 . 1 1 27 27 ALA CA C 13 52.497 0.200 . 1 . . . . . 27 ALA CA . 27538 1 124 . 1 1 27 27 ALA CB C 13 19.096 0.200 . 1 . . . . . 27 ALA CB . 27538 1 125 . 1 1 27 27 ALA N N 15 124.107 0.200 . 1 . . . . . 27 ALA N . 27538 1 126 . 1 1 28 28 LYS C C 13 174.537 0.200 . 1 . . . . . 28 LYS C . 27538 1 127 . 1 1 28 28 LYS CA C 13 54.199 0.200 . 1 . . . . . 28 LYS CA . 27538 1 128 . 1 1 28 28 LYS CB C 13 32.302 0.200 . 1 . . . . . 28 LYS CB . 27538 1 129 . 1 1 28 28 LYS N N 15 122.217 0.200 . 1 . . . . . 28 LYS N . 27538 1 130 . 1 1 29 29 PRO C C 13 176.853 0.200 . 1 . . . . . 29 PRO C . 27538 1 131 . 1 1 29 29 PRO CA C 13 63.250 0.200 . 1 . . . . . 29 PRO CA . 27538 1 132 . 1 1 29 29 PRO CB C 13 32.064 0.200 . 1 . . . . . 29 PRO CB . 27538 1 133 . 1 1 29 29 PRO N N 15 137.220 0.200 . 1 . . . . . 29 PRO N . 27538 1 134 . 1 1 30 30 LYS C C 13 176.651 0.200 . 1 . . . . . 30 LYS C . 27538 1 135 . 1 1 30 30 LYS CA C 13 56.449 0.200 . 1 . . . . . 30 LYS CA . 27538 1 136 . 1 1 30 30 LYS CB C 13 33.022 0.200 . 1 . . . . . 30 LYS CB . 27538 1 137 . 1 1 30 30 LYS N N 15 122.323 0.200 . 1 . . . . . 30 LYS N . 27538 1 138 . 1 1 31 31 LYS C C 13 176.184 0.200 . 1 . . . . . 31 LYS C . 27538 1 139 . 1 1 31 31 LYS CA C 13 56.348 0.200 . 1 . . . . . 31 LYS CA . 27538 1 140 . 1 1 31 31 LYS CB C 13 33.173 0.200 . 1 . . . . . 31 LYS CB . 27538 1 141 . 1 1 31 31 LYS N N 15 123.042 0.200 . 1 . . . . . 31 LYS N . 27538 1 142 . 1 1 32 32 ALA C C 13 177.400 0.200 . 1 . . . . . 32 ALA C . 27538 1 143 . 1 1 32 32 ALA CA C 13 52.639 0.200 . 1 . . . . . 32 ALA CA . 27538 1 144 . 1 1 32 32 ALA CB C 13 19.084 0.200 . 1 . . . . . 32 ALA CB . 27538 1 145 . 1 1 32 32 ALA N N 15 126.257 0.200 . 1 . . . . . 32 ALA N . 27538 1 146 . 1 1 33 33 ALA C C 13 177.825 0.200 . 1 . . . . . 33 ALA C . 27538 1 147 . 1 1 33 33 ALA CA C 13 52.795 0.200 . 1 . . . . . 33 ALA CA . 27538 1 148 . 1 1 33 33 ALA CB C 13 19.063 0.200 . 1 . . . . . 33 ALA CB . 27538 1 149 . 1 1 33 33 ALA N N 15 123.972 0.200 . 1 . . . . . 33 ALA N . 27538 1 150 . 1 1 34 34 SER H H 1 8.379 0.020 . 1 . . . . . 34 SER H . 27538 1 151 . 1 1 34 34 SER C C 13 174.392 0.200 . 1 . . . . . 34 SER C . 27538 1 152 . 1 1 34 34 SER CA C 13 58.498 0.200 . 1 . . . . . 34 SER CA . 27538 1 153 . 1 1 34 34 SER CB C 13 64.160 0.200 . 1 . . . . . 34 SER CB . 27538 1 154 . 1 1 34 34 SER N N 15 115.512 0.200 . 1 . . . . . 34 SER N . 27538 1 155 . 1 1 35 35 LYS H H 1 8.451 0.020 . 1 . . . . . 35 LYS H . 27538 1 156 . 1 1 35 35 LYS C C 13 175.915 0.200 . 1 . . . . . 35 LYS C . 27538 1 157 . 1 1 35 35 LYS CA C 13 56.192 0.200 . 1 . . . . . 35 LYS CA . 27538 1 158 . 1 1 35 35 LYS CB C 13 33.194 0.200 . 1 . . . . . 35 LYS CB . 27538 1 159 . 1 1 35 35 LYS N N 15 123.446 0.200 . 1 . . . . . 35 LYS N . 27538 1 160 . 1 1 36 36 ALA H H 1 8.425 0.020 . 1 . . . . . 36 ALA H . 27538 1 161 . 1 1 36 36 ALA C C 13 175.505 0.200 . 1 . . . . . 36 ALA C . 27538 1 162 . 1 1 36 36 ALA CA C 13 50.489 0.200 . 1 . . . . . 36 ALA CA . 27538 1 163 . 1 1 36 36 ALA CB C 13 17.787 0.200 . 1 . . . . . 36 ALA CB . 27538 1 164 . 1 1 36 36 ALA N N 15 127.027 0.200 . 1 . . . . . 36 ALA N . 27538 1 165 . 1 1 37 37 PRO C C 13 177.008 0.200 . 1 . . . . . 37 PRO C . 27538 1 166 . 1 1 37 37 PRO CA C 13 63.362 0.200 . 1 . . . . . 37 PRO CA . 27538 1 167 . 1 1 37 37 PRO CB C 13 32.004 0.200 . 1 . . . . . 37 PRO CB . 27538 1 168 . 1 1 37 37 PRO N N 15 135.759 0.200 . 1 . . . . . 37 PRO N . 27538 1 169 . 1 1 38 38 SER H H 1 8.488 0.020 . 1 . . . . . 38 SER H . 27538 1 170 . 1 1 38 38 SER C C 13 174.560 0.200 . 1 . . . . . 38 SER C . 27538 1 171 . 1 1 38 38 SER CA C 13 58.586 0.200 . 1 . . . . . 38 SER CA . 27538 1 172 . 1 1 38 38 SER CB C 13 64.154 0.200 . 1 . . . . . 38 SER CB . 27538 1 173 . 1 1 38 38 SER N N 15 116.413 0.200 . 1 . . . . . 38 SER N . 27538 1 174 . 1 1 39 39 LYS H H 1 8.439 0.020 . 1 . . . . . 39 LYS H . 27538 1 175 . 1 1 39 39 LYS C C 13 176.217 0.200 . 1 . . . . . 39 LYS C . 27538 1 176 . 1 1 39 39 LYS CA C 13 56.318 0.200 . 1 . . . . . 39 LYS CA . 27538 1 177 . 1 1 39 39 LYS CB C 13 32.954 0.200 . 1 . . . . . 39 LYS CB . 27538 1 178 . 1 1 39 39 LYS N N 15 123.520 0.200 . 1 . . . . . 39 LYS N . 27538 1 179 . 1 1 40 40 LYS C C 13 174.509 0.200 . 1 . . . . . 40 LYS C . 27538 1 180 . 1 1 40 40 LYS CA C 13 54.366 0.200 . 1 . . . . . 40 LYS CA . 27538 1 181 . 1 1 40 40 LYS CB C 13 32.412 0.200 . 1 . . . . . 40 LYS CB . 27538 1 182 . 1 1 40 40 LYS N N 15 124.325 0.200 . 1 . . . . . 40 LYS N . 27538 1 183 . 1 1 41 41 PRO C C 13 176.713 0.200 . 1 . . . . . 41 PRO C . 27538 1 184 . 1 1 41 41 PRO CA C 13 63.225 0.200 . 1 . . . . . 41 PRO CA . 27538 1 185 . 1 1 41 41 PRO CB C 13 32.361 0.200 . 1 . . . . . 41 PRO CB . 27538 1 186 . 1 1 41 41 PRO N N 15 137.331 0.200 . 1 . . . . . 41 PRO N . 27538 1 187 . 1 1 42 42 LYS C C 13 176.173 0.200 . 1 . . . . . 42 LYS C . 27538 1 188 . 1 1 42 42 LYS CA C 13 56.240 0.200 . 1 . . . . . 42 LYS CA . 27538 1 189 . 1 1 42 42 LYS CB C 13 33.041 0.200 . 1 . . . . . 42 LYS CB . 27538 1 190 . 1 1 42 42 LYS N N 15 121.862 0.200 . 1 . . . . . 42 LYS N . 27538 1 191 . 1 1 43 43 ALA C C 13 177.319 0.200 . 1 . . . . . 43 ALA C . 27538 1 192 . 1 1 43 43 ALA CA C 13 52.503 0.200 . 1 . . . . . 43 ALA CA . 27538 1 193 . 1 1 43 43 ALA CB C 13 19.361 0.200 . 1 . . . . . 43 ALA CB . 27538 1 194 . 1 1 43 43 ALA N N 15 126.137 0.200 . 1 . . . . . 43 ALA N . 27538 1 195 . 1 1 44 44 TPO H H 1 8.747 0.020 . 1 . . . . . 44 THR H . 27538 1 196 . 1 1 44 44 TPO C C 13 172.255 0.200 . 1 . . . . . 44 THR C . 27538 1 197 . 1 1 44 44 TPO CA C 13 59.771 0.200 . 1 . . . . . 44 THR CA . 27538 1 198 . 1 1 44 44 TPO CB C 13 73.410 0.200 . 1 . . . . . 44 THR CB . 27538 1 199 . 1 1 44 44 TPO N N 15 117.958 0.200 . 1 . . . . . 44 THR N . 27538 1 200 . 1 1 45 45 PRO C C 13 176.913 0.200 . 1 . . . . . 45 PRO C . 27538 1 201 . 1 1 45 45 PRO CA C 13 63.534 0.200 . 1 . . . . . 45 PRO CA . 27538 1 202 . 1 1 45 45 PRO CB C 13 32.096 0.200 . 1 . . . . . 45 PRO CB . 27538 1 203 . 1 1 45 45 PRO N N 15 139.666 0.200 . 1 . . . . . 45 PRO N . 27538 1 204 . 1 1 46 46 VAL H H 1 8.371 0.020 . 1 . . . . . 46 VAL H . 27538 1 205 . 1 1 46 46 VAL C C 13 176.337 0.200 . 1 . . . . . 46 VAL C . 27538 1 206 . 1 1 46 46 VAL CA C 13 63.020 0.200 . 1 . . . . . 46 VAL CA . 27538 1 207 . 1 1 46 46 VAL CB C 13 31.987 0.200 . 1 . . . . . 46 VAL CB . 27538 1 208 . 1 1 46 46 VAL N N 15 122.005 0.200 . 1 . . . . . 46 VAL N . 27538 1 209 . 1 1 47 47 LYS C C 13 176.341 0.200 . 1 . . . . . 47 LYS C . 27538 1 210 . 1 1 47 47 LYS CA C 13 56.362 0.200 . 1 . . . . . 47 LYS CA . 27538 1 211 . 1 1 47 47 LYS CB C 13 33.078 0.200 . 1 . . . . . 47 LYS CB . 27538 1 212 . 1 1 47 47 LYS N N 15 126.204 0.200 . 1 . . . . . 47 LYS N . 27538 1 213 . 1 1 48 48 LYS H H 1 8.416 0.020 . 1 . . . . . 48 LYS H . 27538 1 214 . 1 1 48 48 LYS C C 13 176.127 0.200 . 1 . . . . . 48 LYS C . 27538 1 215 . 1 1 48 48 LYS CA C 13 56.432 0.200 . 1 . . . . . 48 LYS CA . 27538 1 216 . 1 1 48 48 LYS CB C 13 33.154 0.200 . 1 . . . . . 48 LYS CB . 27538 1 217 . 1 1 48 48 LYS N N 15 123.438 0.200 . 1 . . . . . 48 LYS N . 27538 1 218 . 1 1 49 49 ALA C C 13 177.565 0.200 . 1 . . . . . 49 ALA C . 27538 1 219 . 1 1 49 49 ALA CA C 13 52.575 0.200 . 1 . . . . . 49 ALA CA . 27538 1 220 . 1 1 49 49 ALA CB C 13 19.251 0.200 . 1 . . . . . 49 ALA CB . 27538 1 221 . 1 1 49 49 ALA N N 15 125.900 0.200 . 1 . . . . . 49 ALA N . 27538 1 222 . 1 1 50 50 LYS H H 1 8.416 0.020 . 1 . . . . . 50 LYS H . 27538 1 223 . 1 1 50 50 LYS C C 13 176.506 0.200 . 1 . . . . . 50 LYS C . 27538 1 224 . 1 1 50 50 LYS CA C 13 56.328 0.200 . 1 . . . . . 50 LYS CA . 27538 1 225 . 1 1 50 50 LYS CB C 13 33.192 0.200 . 1 . . . . . 50 LYS CB . 27538 1 226 . 1 1 50 50 LYS N N 15 121.604 0.200 . 1 . . . . . 50 LYS N . 27538 1 227 . 1 1 51 51 LYS C C 13 176.248 0.200 . 1 . . . . . 51 LYS C . 27538 1 228 . 1 1 51 51 LYS CA C 13 56.268 0.200 . 1 . . . . . 51 LYS CA . 27538 1 229 . 1 1 51 51 LYS CB C 13 33.126 0.200 . 1 . . . . . 51 LYS CB . 27538 1 230 . 1 1 51 51 LYS N N 15 123.455 0.200 . 1 . . . . . 51 LYS N . 27538 1 231 . 1 1 52 52 LYS H H 1 8.512 0.020 . 1 . . . . . 52 LYS H . 27538 1 232 . 1 1 52 52 LYS C C 13 174.491 0.200 . 1 . . . . . 52 LYS C . 27538 1 233 . 1 1 52 52 LYS CA C 13 54.401 0.200 . 1 . . . . . 52 LYS CA . 27538 1 234 . 1 1 52 52 LYS CB C 13 32.332 0.200 . 1 . . . . . 52 LYS CB . 27538 1 235 . 1 1 52 52 LYS N N 15 124.980 0.200 . 1 . . . . . 52 LYS N . 27538 1 236 . 1 1 53 53 PRO C C 13 176.454 0.200 . 1 . . . . . 53 PRO C . 27538 1 237 . 1 1 53 53 PRO CA C 13 63.185 0.200 . 1 . . . . . 53 PRO CA . 27538 1 238 . 1 1 53 53 PRO CB C 13 32.143 0.200 . 1 . . . . . 53 PRO CB . 27538 1 239 . 1 1 53 53 PRO N N 15 137.344 0.200 . 1 . . . . . 53 PRO N . 27538 1 240 . 1 1 54 54 ALA H H 1 8.369 0.020 . 1 . . . . . 54 ALA H . 27538 1 241 . 1 1 54 54 ALA C C 13 177.276 0.200 . 1 . . . . . 54 ALA C . 27538 1 242 . 1 1 54 54 ALA CA C 13 52.462 0.200 . 1 . . . . . 54 ALA CA . 27538 1 243 . 1 1 54 54 ALA CB C 13 19.148 0.200 . 1 . . . . . 54 ALA CB . 27538 1 244 . 1 1 54 54 ALA N N 15 124.643 0.200 . 1 . . . . . 54 ALA N . 27538 1 245 . 1 1 55 55 ALA H H 1 8.341 0.020 . 1 . . . . . 55 ALA H . 27538 1 246 . 1 1 55 55 ALA C C 13 177.428 0.200 . 1 . . . . . 55 ALA C . 27538 1 247 . 1 1 55 55 ALA CA C 13 52.441 0.200 . 1 . . . . . 55 ALA CA . 27538 1 248 . 1 1 55 55 ALA CB C 13 19.285 0.200 . 1 . . . . . 55 ALA CB . 27538 1 249 . 1 1 55 55 ALA N N 15 123.940 0.200 . 1 . . . . . 55 ALA N . 27538 1 250 . 1 1 56 56 TPO H H 1 8.817 0.020 . 1 . . . . . 56 THR H . 27538 1 251 . 1 1 56 56 TPO C C 13 172.399 0.200 . 1 . . . . . 56 THR C . 27538 1 252 . 1 1 56 56 TPO CA C 13 60.003 0.200 . 1 . . . . . 56 THR CA . 27538 1 253 . 1 1 56 56 TPO CB C 13 73.413 0.200 . 1 . . . . . 56 THR CB . 27538 1 254 . 1 1 56 56 TPO N N 15 117.481 0.200 . 1 . . . . . 56 THR N . 27538 1 255 . 1 1 57 57 PRO C C 13 177.030 0.200 . 1 . . . . . 57 PRO C . 27538 1 256 . 1 1 57 57 PRO CA C 13 63.554 0.200 . 1 . . . . . 57 PRO CA . 27538 1 257 . 1 1 57 57 PRO CB C 13 32.249 0.200 . 1 . . . . . 57 PRO CB . 27538 1 258 . 1 1 57 57 PRO N N 15 139.788 0.200 . 1 . . . . . 57 PRO N . 27538 1 259 . 1 1 58 58 LYS H H 1 8.599 0.020 . 1 . . . . . 58 LYS H . 27538 1 260 . 1 1 58 58 LYS C C 13 176.824 0.200 . 1 . . . . . 58 LYS C . 27538 1 261 . 1 1 58 58 LYS CA C 13 56.385 0.200 . 1 . . . . . 58 LYS CA . 27538 1 262 . 1 1 58 58 LYS CB C 13 32.285 0.200 . 1 . . . . . 58 LYS CB . 27538 1 263 . 1 1 58 58 LYS N N 15 122.636 0.200 . 1 . . . . . 58 LYS N . 27538 1 264 . 1 1 59 59 LYS C C 13 176.208 0.200 . 1 . . . . . 59 LYS C . 27538 1 265 . 1 1 59 59 LYS CA C 13 56.226 0.200 . 1 . . . . . 59 LYS CA . 27538 1 266 . 1 1 59 59 LYS CB C 13 33.003 0.200 . 1 . . . . . 59 LYS CB . 27538 1 267 . 1 1 59 59 LYS N N 15 122.977 0.200 . 1 . . . . . 59 LYS N . 27538 1 268 . 1 1 60 60 ALA C C 13 177.544 0.200 . 1 . . . . . 60 ALA C . 27538 1 269 . 1 1 60 60 ALA CA C 13 52.496 0.200 . 1 . . . . . 60 ALA CA . 27538 1 270 . 1 1 60 60 ALA CB C 13 19.088 0.200 . 1 . . . . . 60 ALA CB . 27538 1 271 . 1 1 60 60 ALA N N 15 125.605 0.200 . 1 . . . . . 60 ALA N . 27538 1 272 . 1 1 61 61 LYS C C 13 176.371 0.200 . 1 . . . . . 61 LYS C . 27538 1 273 . 1 1 61 61 LYS CA C 13 56.416 0.200 . 1 . . . . . 61 LYS CA . 27538 1 274 . 1 1 61 61 LYS CB C 13 33.031 0.200 . 1 . . . . . 61 LYS CB . 27538 1 275 . 1 1 61 61 LYS N N 15 121.470 0.200 . 1 . . . . . 61 LYS N . 27538 1 276 . 1 1 62 62 LYS H H 1 8.349 0.020 . 1 . . . . . 62 LYS H . 27538 1 277 . 1 1 62 62 LYS C C 13 174.425 0.200 . 1 . . . . . 62 LYS C . 27538 1 278 . 1 1 62 62 LYS CA C 13 54.390 0.200 . 1 . . . . . 62 LYS CA . 27538 1 279 . 1 1 62 62 LYS CB C 13 32.516 0.200 . 1 . . . . . 62 LYS CB . 27538 1 280 . 1 1 62 62 LYS N N 15 124.322 0.200 . 1 . . . . . 62 LYS N . 27538 1 281 . 1 1 63 63 PRO C C 13 176.628 0.200 . 1 . . . . . 63 PRO C . 27538 1 282 . 1 1 63 63 PRO CA C 13 63.096 0.200 . 1 . . . . . 63 PRO CA . 27538 1 283 . 1 1 63 63 PRO CB C 13 32.171 0.200 . 1 . . . . . 63 PRO CB . 27538 1 284 . 1 1 63 63 PRO N N 15 137.167 0.200 . 1 . . . . . 63 PRO N . 27538 1 285 . 1 1 64 64 LYS H H 1 8.523 0.020 . 1 . . . . . 64 LYS H . 27538 1 286 . 1 1 64 64 LYS C C 13 176.491 0.200 . 1 . . . . . 64 LYS C . 27538 1 287 . 1 1 64 64 LYS CA C 13 56.734 0.200 . 1 . . . . . 64 LYS CA . 27538 1 288 . 1 1 64 64 LYS CB C 13 32.965 0.200 . 1 . . . . . 64 LYS CB . 27538 1 289 . 1 1 64 64 LYS N N 15 122.308 0.200 . 1 . . . . . 64 LYS N . 27538 1 290 . 1 1 65 65 VAL H H 1 8.382 0.020 . 1 . . . . . 65 VAL H . 27538 1 291 . 1 1 65 65 VAL C C 13 175.830 0.200 . 1 . . . . . 65 VAL C . 27538 1 292 . 1 1 65 65 VAL CA C 13 62.513 0.200 . 1 . . . . . 65 VAL CA . 27538 1 293 . 1 1 65 65 VAL CB C 13 32.784 0.200 . 1 . . . . . 65 VAL CB . 27538 1 294 . 1 1 65 65 VAL N N 15 122.969 0.200 . 1 . . . . . 65 VAL N . 27538 1 295 . 1 1 66 66 VAL C C 13 175.780 0.200 . 1 . . . . . 66 VAL C . 27538 1 296 . 1 1 66 66 VAL CA C 13 62.436 0.200 . 1 . . . . . 66 VAL CA . 27538 1 297 . 1 1 66 66 VAL CB C 13 33.020 0.200 . 1 . . . . . 66 VAL CB . 27538 1 298 . 1 1 66 66 VAL N N 15 125.820 0.200 . 1 . . . . . 66 VAL N . 27538 1 299 . 1 1 67 67 LYS H H 1 8.493 0.020 . 1 . . . . . 67 LYS H . 27538 1 300 . 1 1 67 67 LYS C C 13 176.181 0.200 . 1 . . . . . 67 LYS C . 27538 1 301 . 1 1 67 67 LYS CA C 13 56.305 0.200 . 1 . . . . . 67 LYS CA . 27538 1 302 . 1 1 67 67 LYS CB C 13 33.312 0.200 . 1 . . . . . 67 LYS CB . 27538 1 303 . 1 1 67 67 LYS N N 15 126.492 0.200 . 1 . . . . . 67 LYS N . 27538 1 304 . 1 1 68 68 VAL H H 1 8.257 0.020 . 1 . . . . . 68 VAL H . 27538 1 305 . 1 1 68 68 VAL C C 13 175.769 0.200 . 1 . . . . . 68 VAL C . 27538 1 306 . 1 1 68 68 VAL CA C 13 62.463 0.200 . 1 . . . . . 68 VAL CA . 27538 1 307 . 1 1 68 68 VAL CB C 13 32.869 0.200 . 1 . . . . . 68 VAL CB . 27538 1 308 . 1 1 68 68 VAL N N 15 122.504 0.200 . 1 . . . . . 68 VAL N . 27538 1 309 . 1 1 69 69 LYS H H 1 8.493 0.020 . 1 . . . . . 69 LYS H . 27538 1 310 . 1 1 69 69 LYS C C 13 174.387 0.200 . 1 . . . . . 69 LYS C . 27538 1 311 . 1 1 69 69 LYS CA C 13 54.450 0.200 . 1 . . . . . 69 LYS CA . 27538 1 312 . 1 1 69 69 LYS CB C 13 32.329 0.200 . 1 . . . . . 69 LYS CB . 27538 1 313 . 1 1 69 69 LYS N N 15 127.244 0.200 . 1 . . . . . 69 LYS N . 27538 1 314 . 1 1 70 70 PRO C C 13 176.822 0.200 . 1 . . . . . 70 PRO C . 27538 1 315 . 1 1 70 70 PRO CA C 13 63.043 0.200 . 1 . . . . . 70 PRO CA . 27538 1 316 . 1 1 70 70 PRO CB C 13 32.134 0.200 . 1 . . . . . 70 PRO CB . 27538 1 317 . 1 1 70 70 PRO N N 15 137.021 0.200 . 1 . . . . . 70 PRO N . 27538 1 318 . 1 1 71 71 VAL H H 1 8.307 0.020 . 1 . . . . . 71 VAL H . 27538 1 319 . 1 1 71 71 VAL C C 13 176.243 0.200 . 1 . . . . . 71 VAL C . 27538 1 320 . 1 1 71 71 VAL CA C 13 62.547 0.200 . 1 . . . . . 71 VAL CA . 27538 1 321 . 1 1 71 71 VAL CB C 13 33.003 0.200 . 1 . . . . . 71 VAL CB . 27538 1 322 . 1 1 71 71 VAL N N 15 121.044 0.200 . 1 . . . . . 71 VAL N . 27538 1 323 . 1 1 72 72 LYS C C 13 176.016 0.200 . 1 . . . . . 72 LYS C . 27538 1 324 . 1 1 72 72 LYS CA C 13 56.527 0.200 . 1 . . . . . 72 LYS CA . 27538 1 325 . 1 1 72 72 LYS CB C 13 32.921 0.200 . 1 . . . . . 72 LYS CB . 27538 1 326 . 1 1 72 72 LYS N N 15 125.651 0.200 . 1 . . . . . 72 LYS N . 27538 1 327 . 1 1 73 73 ALA C C 13 177.571 0.200 . 1 . . . . . 73 ALA C . 27538 1 328 . 1 1 73 73 ALA CA C 13 52.705 0.200 . 1 . . . . . 73 ALA CA . 27538 1 329 . 1 1 73 73 ALA CB C 13 19.122 0.200 . 1 . . . . . 73 ALA CB . 27538 1 330 . 1 1 73 73 ALA N N 15 126.322 0.200 . 1 . . . . . 73 ALA N . 27538 1 331 . 1 1 74 74 SER H H 1 8.416 0.020 . 1 . . . . . 74 SER H . 27538 1 332 . 1 1 74 74 SER C C 13 174.117 0.200 . 1 . . . . . 74 SER C . 27538 1 333 . 1 1 74 74 SER CA C 13 58.509 0.200 . 1 . . . . . 74 SER CA . 27538 1 334 . 1 1 74 74 SER CB C 13 64.281 0.200 . 1 . . . . . 74 SER CB . 27538 1 335 . 1 1 74 74 SER N N 15 116.120 0.200 . 1 . . . . . 74 SER N . 27538 1 336 . 1 1 75 75 LYS C C 13 174.427 0.200 . 1 . . . . . 75 LYS C . 27538 1 337 . 1 1 75 75 LYS CA C 13 54.382 0.200 . 1 . . . . . 75 LYS CA . 27538 1 338 . 1 1 75 75 LYS CB C 13 32.480 0.200 . 1 . . . . . 75 LYS CB . 27538 1 339 . 1 1 75 75 LYS N N 15 124.306 0.200 . 1 . . . . . 75 LYS N . 27538 1 340 . 1 1 76 76 PRO C C 13 176.807 0.200 . 1 . . . . . 76 PRO C . 27538 1 341 . 1 1 76 76 PRO CA C 13 63.128 0.200 . 1 . . . . . 76 PRO CA . 27538 1 342 . 1 1 76 76 PRO CB C 13 32.162 0.200 . 1 . . . . . 76 PRO CB . 27538 1 343 . 1 1 76 76 PRO N N 15 137.318 0.200 . 1 . . . . . 76 PRO N . 27538 1 344 . 1 1 77 77 LYS C C 13 176.683 0.200 . 1 . . . . . 77 LYS C . 27538 1 345 . 1 1 77 77 LYS CA C 13 56.519 0.200 . 1 . . . . . 77 LYS CA . 27538 1 346 . 1 1 77 77 LYS CB C 13 32.748 0.200 . 1 . . . . . 77 LYS CB . 27538 1 347 . 1 1 77 77 LYS N N 15 122.357 0.200 . 1 . . . . . 77 LYS N . 27538 1 348 . 1 1 78 78 LYS C C 13 176.131 0.200 . 1 . . . . . 78 LYS C . 27538 1 349 . 1 1 78 78 LYS CA C 13 56.360 0.200 . 1 . . . . . 78 LYS CA . 27538 1 350 . 1 1 78 78 LYS CB C 13 33.182 0.200 . 1 . . . . . 78 LYS CB . 27538 1 351 . 1 1 78 78 LYS N N 15 123.182 0.200 . 1 . . . . . 78 LYS N . 27538 1 352 . 1 1 79 79 ALA C C 13 177.597 0.200 . 1 . . . . . 79 ALA C . 27538 1 353 . 1 1 79 79 ALA CA C 13 52.403 0.200 . 1 . . . . . 79 ALA CA . 27538 1 354 . 1 1 79 79 ALA CB C 13 19.175 0.200 . 1 . . . . . 79 ALA CB . 27538 1 355 . 1 1 79 79 ALA N N 15 126.278 0.200 . 1 . . . . . 79 ALA N . 27538 1 356 . 1 1 80 80 LYS H H 1 8.447 0.020 . 1 . . . . . 80 LYS H . 27538 1 357 . 1 1 80 80 LYS C C 13 176.707 0.200 . 1 . . . . . 80 LYS C . 27538 1 358 . 1 1 80 80 LYS CA C 13 56.646 0.200 . 1 . . . . . 80 LYS CA . 27538 1 359 . 1 1 80 80 LYS CB C 13 33.043 0.200 . 1 . . . . . 80 LYS CB . 27538 1 360 . 1 1 80 80 LYS N N 15 121.386 0.200 . 1 . . . . . 80 LYS N . 27538 1 361 . 1 1 81 81 THR C C 13 174.235 0.200 . 1 . . . . . 81 THR C . 27538 1 362 . 1 1 81 81 THR CA C 13 62.298 0.200 . 1 . . . . . 81 THR CA . 27538 1 363 . 1 1 81 81 THR CB C 13 70.145 0.200 . 1 . . . . . 81 THR CB . 27538 1 364 . 1 1 81 81 THR N N 15 116.821 0.200 . 1 . . . . . 81 THR N . 27538 1 365 . 1 1 82 82 VAL H H 1 8.373 0.020 . 1 . . . . . 82 VAL H . 27538 1 366 . 1 1 82 82 VAL C C 13 175.695 0.200 . 1 . . . . . 82 VAL C . 27538 1 367 . 1 1 82 82 VAL CA C 13 62.198 0.200 . 1 . . . . . 82 VAL CA . 27538 1 368 . 1 1 82 82 VAL CB C 13 32.636 0.200 . 1 . . . . . 82 VAL CB . 27538 1 369 . 1 1 82 82 VAL N N 15 123.751 0.200 . 1 . . . . . 82 VAL N . 27538 1 370 . 1 1 83 83 LYS H H 1 8.518 0.020 . 1 . . . . . 83 LYS H . 27538 1 371 . 1 1 83 83 LYS C C 13 174.359 0.200 . 1 . . . . . 83 LYS C . 27538 1 372 . 1 1 83 83 LYS CA C 13 54.372 0.200 . 1 . . . . . 83 LYS CA . 27538 1 373 . 1 1 83 83 LYS CB C 13 32.424 0.200 . 1 . . . . . 83 LYS CB . 27538 1 374 . 1 1 83 83 LYS N N 15 127.283 0.200 . 1 . . . . . 83 LYS N . 27538 1 375 . 1 1 84 84 PRO C C 13 176.864 0.200 . 1 . . . . . 84 PRO C . 27538 1 376 . 1 1 84 84 PRO CA C 13 63.260 0.200 . 1 . . . . . 84 PRO CA . 27538 1 377 . 1 1 84 84 PRO CB C 13 31.954 0.200 . 1 . . . . . 84 PRO CB . 27538 1 378 . 1 1 84 84 PRO N N 15 137.118 0.200 . 1 . . . . . 84 PRO N . 27538 1 379 . 1 1 85 85 LYS C C 13 176.514 0.200 . 1 . . . . . 85 LYS C . 27538 1 380 . 1 1 85 85 LYS CA C 13 56.387 0.200 . 1 . . . . . 85 LYS CA . 27538 1 381 . 1 1 85 85 LYS CB C 13 32.953 0.200 . 1 . . . . . 85 LYS CB . 27538 1 382 . 1 1 85 85 LYS N N 15 122.115 0.200 . 1 . . . . . 85 LYS N . 27538 1 383 . 1 1 86 86 ALA C C 13 177.805 0.200 . 1 . . . . . 86 ALA C . 27538 1 384 . 1 1 86 86 ALA CA C 13 52.564 0.200 . 1 . . . . . 86 ALA CA . 27538 1 385 . 1 1 86 86 ALA CB C 13 19.168 0.200 . 1 . . . . . 86 ALA CB . 27538 1 386 . 1 1 86 86 ALA N N 15 125.810 0.200 . 1 . . . . . 86 ALA N . 27538 1 387 . 1 1 87 87 LYS H H 1 8.472 0.020 . 1 . . . . . 87 LYS H . 27538 1 388 . 1 1 87 87 LYS C C 13 176.860 0.200 . 1 . . . . . 87 LYS C . 27538 1 389 . 1 1 87 87 LYS CA C 13 56.973 0.200 . 1 . . . . . 87 LYS CA . 27538 1 390 . 1 1 87 87 LYS CB C 13 33.573 0.200 . 1 . . . . . 87 LYS CB . 27538 1 391 . 1 1 87 87 LYS N N 15 121.303 0.200 . 1 . . . . . 87 LYS N . 27538 1 392 . 1 1 88 88 SER H H 1 8.527 0.020 . 1 . . . . . 88 SER H . 27538 1 393 . 1 1 88 88 SER C C 13 174.751 0.200 . 1 . . . . . 88 SER C . 27538 1 394 . 1 1 88 88 SER CA C 13 58.393 0.200 . 1 . . . . . 88 SER CA . 27538 1 395 . 1 1 88 88 SER CB C 13 64.133 0.200 . 1 . . . . . 88 SER CB . 27538 1 396 . 1 1 88 88 SER N N 15 117.184 0.200 . 1 . . . . . 88 SER N . 27538 1 397 . 1 1 89 89 SER H H 1 8.488 0.020 . 1 . . . . . 89 SER H . 27538 1 398 . 1 1 89 89 SER C C 13 174.382 0.200 . 1 . . . . . 89 SER C . 27538 1 399 . 1 1 89 89 SER N N 15 118.157 0.200 . 1 . . . . . 89 SER N . 27538 1 400 . 1 1 90 90 ALA H H 1 8.364 0.020 . 1 . . . . . 90 ALA H . 27538 1 401 . 1 1 90 90 ALA C C 13 177.825 0.200 . 1 . . . . . 90 ALA C . 27538 1 402 . 1 1 90 90 ALA CA C 13 53.263 0.200 . 1 . . . . . 90 ALA CA . 27538 1 403 . 1 1 90 90 ALA CB C 13 19.033 0.200 . 1 . . . . . 90 ALA CB . 27538 1 404 . 1 1 90 90 ALA N N 15 126.115 0.200 . 1 . . . . . 90 ALA N . 27538 1 405 . 1 1 91 91 LYS H H 1 8.343 0.020 . 1 . . . . . 91 LYS H . 27538 1 406 . 1 1 91 91 LYS C C 13 176.767 0.200 . 1 . . . . . 91 LYS C . 27538 1 407 . 1 1 91 91 LYS N N 15 120.745 0.200 . 1 . . . . . 91 LYS N . 27538 1 408 . 1 1 92 92 ARG H H 1 8.419 0.020 . 1 . . . . . 92 ARG H . 27538 1 409 . 1 1 92 92 ARG C C 13 176.101 0.200 . 1 . . . . . 92 ARG C . 27538 1 410 . 1 1 92 92 ARG CA C 13 56.453 0.200 . 1 . . . . . 92 ARG CA . 27538 1 411 . 1 1 92 92 ARG CB C 13 33.243 0.200 . 1 . . . . . 92 ARG CB . 27538 1 412 . 1 1 92 92 ARG N N 15 122.582 0.200 . 1 . . . . . 92 ARG N . 27538 1 413 . 1 1 93 93 ALA C C 13 177.782 0.200 . 1 . . . . . 93 ALA C . 27538 1 414 . 1 1 93 93 ALA CA C 13 52.419 0.200 . 1 . . . . . 93 ALA CA . 27538 1 415 . 1 1 93 93 ALA CB C 13 19.061 0.200 . 1 . . . . . 93 ALA CB . 27538 1 416 . 1 1 93 93 ALA N N 15 125.674 0.200 . 1 . . . . . 93 ALA N . 27538 1 417 . 1 1 94 94 SER H H 1 8.412 0.020 . 1 . . . . . 94 SER H . 27538 1 418 . 1 1 94 94 SER C C 13 174.710 0.200 . 1 . . . . . 94 SER C . 27538 1 419 . 1 1 94 94 SER N N 15 115.658 0.200 . 1 . . . . . 94 SER N . 27538 1 420 . 1 1 95 95 LYS H H 1 8.477 0.020 . 1 . . . . . 95 LYS H . 27538 1 421 . 1 1 95 95 LYS C C 13 176.628 0.200 . 1 . . . . . 95 LYS C . 27538 1 422 . 1 1 95 95 LYS CA C 13 56.626 0.200 . 1 . . . . . 95 LYS CA . 27538 1 423 . 1 1 95 95 LYS CB C 13 32.427 0.200 . 1 . . . . . 95 LYS CB . 27538 1 424 . 1 1 95 95 LYS N N 15 123.634 0.200 . 1 . . . . . 95 LYS N . 27538 1 425 . 1 1 96 96 LYS H H 1 8.363 0.020 . 1 . . . . . 96 LYS H . 27538 1 426 . 1 1 96 96 LYS C C 13 176.809 0.200 . 1 . . . . . 96 LYS C . 27538 1 427 . 1 1 96 96 LYS N N 15 122.612 0.200 . 1 . . . . . 96 LYS N . 27538 1 428 . 1 1 97 97 LYS C C 13 176.629 0.200 . 1 . . . . . 97 LYS C . 27538 1 429 . 1 1 97 97 LYS CA C 13 56.429 0.200 . 1 . . . . . 97 LYS CA . 27538 1 430 . 1 1 97 97 LYS CB C 13 32.738 0.200 . 1 . . . . . 97 LYS CB . 27538 1 431 . 1 1 97 97 LYS N N 15 121.855 0.200 . 1 . . . . . 97 LYS N . 27538 1 432 . 1 1 98 98 ARG H H 1 8.452 0.020 . 1 . . . . . 98 ARG H . 27538 1 433 . 1 1 98 98 ARG C C 13 176.191 0.200 . 1 . . . . . 98 ARG C . 27538 1 434 . 1 1 98 98 ARG CA C 13 55.873 0.200 . 1 . . . . . 98 ARG CA . 27538 1 435 . 1 1 98 98 ARG CB C 13 31.193 0.200 . 1 . . . . . 98 ARG CB . 27538 1 436 . 1 1 98 98 ARG N N 15 122.914 0.200 . 1 . . . . . 98 ARG N . 27538 1 437 . 1 1 99 99 SER H H 1 8.502 0.020 . 1 . . . . . 99 SER H . 27538 1 438 . 1 1 99 99 SER C C 13 173.582 0.200 . 1 . . . . . 99 SER C . 27538 1 439 . 1 1 99 99 SER CA C 13 58.668 0.200 . 1 . . . . . 99 SER CA . 27538 1 440 . 1 1 99 99 SER CB C 13 64.182 0.200 . 1 . . . . . 99 SER CB . 27538 1 441 . 1 1 99 99 SER N N 15 118.267 0.200 . 1 . . . . . 99 SER N . 27538 1 442 . 1 1 100 100 HIS N N 15 125.393 0.200 . 1 . . . . . 100 HIS N . 27538 1 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_noe_list_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_noe_list_1 _Heteronucl_NOE_list.Entry_ID 27538 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 800 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0.87 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID 7 '2D 1H-15N-HETNOE' . . . 27538 1 stop_ loop_ _Heteronucl_NOE_software.Software_ID _Heteronucl_NOE_software.Software_label _Heteronucl_NOE_software.Method_ID _Heteronucl_NOE_software.Method_label _Heteronucl_NOE_software.Entry_ID _Heteronucl_NOE_software.Heteronucl_NOE_list_ID 1 $TOPSPIN . . 27538 1 2 $SPARKY . . 27538 1 3 $NMRPipe . . 27538 1 4 $NMRView . . 27538 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 GLU N N 15 . 1 1 3 3 GLU H H 1 -0.365 0.012 . . . . . . . . . . 27538 1 2 . 1 1 5 5 LYS N N 15 . 1 1 5 5 LYS H H 1 -0.182 0.015 . . . . . . . . . . 27538 1 3 . 1 1 6 6 ARG N N 15 . 1 1 6 6 ARG H H 1 0.023 0.020 . . . . . . . . . . 27538 1 4 . 1 1 7 7 SER N N 15 . 1 1 7 7 SER H H 1 0.211 0.021 . . . . . . . . . . 27538 1 5 . 1 1 8 8 VAL N N 15 . 1 1 8 8 VAL H H 1 0.183 0.018 . . . . . . . . . . 27538 1 6 . 1 1 9 9 ALA N N 15 . 1 1 9 9 ALA H H 1 -0.045 0.016 . . . . . . . . . . 27538 1 7 . 1 1 10 10 PHE N N 15 . 1 1 10 10 PHE H H 1 0.212 0.017 . . . . . . . . . . 27538 1 8 . 1 1 11 11 LYS N N 15 . 1 1 11 11 LYS H H 1 0.174 0.017 . . . . . . . . . . 27538 1 9 . 1 1 12 12 LYS N N 15 . 1 1 12 12 LYS H H 1 0.122 0.020 . . . . . . . . . . 27538 1 10 . 1 1 13 13 THR N N 15 . 1 1 13 13 THR H H 1 0.135 0.022 . . . . . . . . . . 27538 1 11 . 1 1 15 15 LYS N N 15 . 1 1 15 15 LYS H H 1 0.080 0.013 . . . . . . . . . . 27538 1 12 . 1 1 16 16 GLU N N 15 . 1 1 16 16 GLU H H 1 -0.018 0.016 . . . . . . . . . . 27538 1 13 . 1 1 17 17 VAL N N 15 . 1 1 17 17 VAL H H 1 0.161 0.035 . . . . . . . . . . 27538 1 14 . 1 1 18 18 LYS N N 15 . 1 1 18 18 LYS H H 1 0.044 0.015 . . . . . . . . . . 27538 1 15 . 1 1 20 20 VAL N N 15 . 1 1 20 20 VAL H H 1 0.042 0.031 . . . . . . . . . . 27538 1 16 . 1 1 21 21 ALA N N 15 . 1 1 21 21 ALA H H 1 0.086 0.021 . . . . . . . . . . 27538 1 17 . 1 1 22 22 TPO N N 15 . 1 1 22 22 TPO H H 1 0.164 0.028 . . . . . . . . . . 27538 1 18 . 1 1 24 24 LYS N N 15 . 1 1 24 24 LYS H H 1 0.190 0.034 . . . . . . . . . . 27538 1 19 . 1 1 25 25 LYS N N 15 . 1 1 25 25 LYS H H 1 0.149 0.028 . . . . . . . . . . 27538 1 20 . 1 1 27 27 ALA N N 15 . 1 1 27 27 ALA H H 1 0.116 0.021 . . . . . . . . . . 27538 1 21 . 1 1 34 34 SER N N 15 . 1 1 34 34 SER H H 1 -0.181 0.019 . . . . . . . . . . 27538 1 22 . 1 1 35 35 LYS N N 15 . 1 1 35 35 LYS H H 1 0.216 0.020 . . . . . . . . . . 27538 1 23 . 1 1 36 36 ALA N N 15 . 1 1 36 36 ALA H H 1 -0.028 0.016 . . . . . . . . . . 27538 1 24 . 1 1 38 38 SER N N 15 . 1 1 38 38 SER H H 1 -0.176 0.025 . . . . . . . . . . 27538 1 25 . 1 1 39 39 LYS N N 15 . 1 1 39 39 LYS H H 1 -0.006 0.013 . . . . . . . . . . 27538 1 26 . 1 1 44 44 TPO N N 15 . 1 1 44 44 TPO H H 1 0.103 0.049 . . . . . . . . . . 27538 1 27 . 1 1 46 46 VAL N N 15 . 1 1 46 46 VAL H H 1 0.043 0.023 . . . . . . . . . . 27538 1 28 . 1 1 48 48 LYS N N 15 . 1 1 48 48 LYS H H 1 0.078 0.029 . . . . . . . . . . 27538 1 29 . 1 1 50 50 LYS N N 15 . 1 1 50 50 LYS H H 1 0.065 0.029 . . . . . . . . . . 27538 1 30 . 1 1 52 52 LYS N N 15 . 1 1 52 52 LYS H H 1 -0.094 0.025 . . . . . . . . . . 27538 1 31 . 1 1 54 54 ALA N N 15 . 1 1 54 54 ALA H H 1 0.179 0.029 . . . . . . . . . . 27538 1 32 . 1 1 55 55 ALA N N 15 . 1 1 55 55 ALA H H 1 0.137 0.016 . . . . . . . . . . 27538 1 33 . 1 1 56 56 TPO N N 15 . 1 1 56 56 TPO H H 1 0.105 0.027 . . . . . . . . . . 27538 1 34 . 1 1 58 58 LYS N N 15 . 1 1 58 58 LYS H H 1 0.190 0.024 . . . . . . . . . . 27538 1 35 . 1 1 62 62 LYS N N 15 . 1 1 62 62 LYS H H 1 0.052 0.021 . . . . . . . . . . 27538 1 36 . 1 1 64 64 LYS N N 15 . 1 1 64 64 LYS H H 1 0.050 0.038 . . . . . . . . . . 27538 1 37 . 1 1 65 65 VAL N N 15 . 1 1 65 65 VAL H H 1 0.116 0.017 . . . . . . . . . . 27538 1 38 . 1 1 67 67 LYS N N 15 . 1 1 67 67 LYS H H 1 0.019 0.016 . . . . . . . . . . 27538 1 39 . 1 1 68 68 VAL N N 15 . 1 1 68 68 VAL H H 1 -0.014 0.019 . . . . . . . . . . 27538 1 40 . 1 1 69 69 LYS N N 15 . 1 1 69 69 LYS H H 1 -0.096 0.019 . . . . . . . . . . 27538 1 41 . 1 1 71 71 VAL N N 15 . 1 1 71 71 VAL H H 1 -0.126 0.020 . . . . . . . . . . 27538 1 42 . 1 1 74 74 SER N N 15 . 1 1 74 74 SER H H 1 -0.077 0.024 . . . . . . . . . . 27538 1 43 . 1 1 80 80 LYS N N 15 . 1 1 80 80 LYS H H 1 0.016 0.019 . . . . . . . . . . 27538 1 44 . 1 1 82 82 VAL N N 15 . 1 1 82 82 VAL H H 1 -0.004 0.020 . . . . . . . . . . 27538 1 45 . 1 1 83 83 LYS N N 15 . 1 1 83 83 LYS H H 1 -0.107 0.016 . . . . . . . . . . 27538 1 46 . 1 1 87 87 LYS N N 15 . 1 1 87 87 LYS H H 1 -0.043 0.019 . . . . . . . . . . 27538 1 47 . 1 1 88 88 SER N N 15 . 1 1 88 88 SER H H 1 0.294 0.032 . . . . . . . . . . 27538 1 48 . 1 1 89 89 SER N N 15 . 1 1 89 89 SER H H 1 0.412 0.048 . . . . . . . . . . 27538 1 49 . 1 1 90 90 ALA N N 15 . 1 1 90 90 ALA H H 1 0.135 0.022 . . . . . . . . . . 27538 1 50 . 1 1 91 91 LYS N N 15 . 1 1 91 91 LYS H H 1 0.007 0.016 . . . . . . . . . . 27538 1 51 . 1 1 92 92 ARG N N 15 . 1 1 92 92 ARG H H 1 0.131 0.012 . . . . . . . . . . 27538 1 52 . 1 1 94 94 SER N N 15 . 1 1 94 94 SER H H 1 0.215 0.035 . . . . . . . . . . 27538 1 53 . 1 1 95 95 LYS N N 15 . 1 1 95 95 LYS H H 1 0.141 0.031 . . . . . . . . . . 27538 1 54 . 1 1 96 96 LYS N N 15 . 1 1 96 96 LYS H H 1 0.264 0.022 . . . . . . . . . . 27538 1 55 . 1 1 98 98 ARG N N 15 . 1 1 98 98 ARG H H 1 -0.004 0.022 . . . . . . . . . . 27538 1 56 . 1 1 99 99 SER N N 15 . 1 1 99 99 SER H H 1 -0.055 0.044 . . . . . . . . . . 27538 1 stop_ save_