data_51065 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51065 _Entry.Title ; Assignment of S100A8/S100A9 in Human Calprotectin in the Absence of Ca(II) Ions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-25 _Entry.Accession_date 2021-08-25 _Entry.Last_release_date 2021-11-12 _Entry.Original_release_date 2021-11-12 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Robert Silvers . . . 0000-0003-0197-3878 51065 2 Jules Stephan . R. . . 51065 3 Robert Griffin . G. . . 51065 4 Elizabeth Nolan . M. . . 51065 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Nolan Group, MIT, USA' . 51065 2 . 'Griffin Group, MIT, USA' . 51065 3 . 'Silvers Group, FSU, USA' . 51065 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 51065 heteronucl_NOEs 1 51065 heteronucl_T1_relaxation 1 51065 heteronucl_T2_relaxation 1 51065 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 341 51065 '15N chemical shifts' 112 51065 '1H chemical shifts' 112 51065 'T1 relaxation values' 95 51065 'T2 relaxation values' 89 51065 'heteronuclear NOE values' 91 51065 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 . . 2021-11-21 . original BMRB . 51065 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51066 'S100A8/S100A9 in Human Calprotectin in complex with Ca(II) Ions' 51065 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51065 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34699194 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular Basis of Ca(II)-Induced Tetramerization and Transition-Metal Sequestration in Human Calprotectin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 143 _Citation.Journal_issue 43 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 18073 _Citation.Page_last 18090 _Citation.Year 2021 _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 Robert Silvers . . . . 51065 1 2 Jules Stephan . R. . . 51065 1 3 Robert Griffin . G. . . 51065 1 4 Elizabeth Nolan . M. . . 51065 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51065 _Assembly.ID 1 _Assembly.Name Calprotectin _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 23928.2 _Assembly.Enzyme_commission_number . _Assembly.Details 'Heterodimer of S100A8 and S100A9' _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 S100A8 1 $entity_1 . . yes native yes no . . . 51065 1 2 S100A9 2 $entity_2 . . yes native yes no . . . 51065 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51065 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MLTELEKALNSIIDVYHKYS LIKGNFHAVYRDDLKKLLET ESPQYIRKKGADVWFKELDK NTDGAVNFQEFLILVIKMGV AAHKKSHEESHKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation ; C42S I60K ; _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10833.46 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP P05109 . . . . . . . . . . . . . . . . 51065 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'S100A8 is a calcium- and transition metal-binding protein playing a prominent role in inflammatory processes and immune response' 51065 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 51065 1 2 . LEU . 51065 1 3 . THR . 51065 1 4 . GLU . 51065 1 5 . LEU . 51065 1 6 . GLU . 51065 1 7 . LYS . 51065 1 8 . ALA . 51065 1 9 . LEU . 51065 1 10 . ASN . 51065 1 11 . SER . 51065 1 12 . ILE . 51065 1 13 . ILE . 51065 1 14 . ASP . 51065 1 15 . VAL . 51065 1 16 . TYR . 51065 1 17 . HIS . 51065 1 18 . LYS . 51065 1 19 . TYR . 51065 1 20 . SER . 51065 1 21 . LEU . 51065 1 22 . ILE . 51065 1 23 . LYS . 51065 1 24 . GLY . 51065 1 25 . ASN . 51065 1 26 . PHE . 51065 1 27 . HIS . 51065 1 28 . ALA . 51065 1 29 . VAL . 51065 1 30 . TYR . 51065 1 31 . ARG . 51065 1 32 . ASP . 51065 1 33 . ASP . 51065 1 34 . LEU . 51065 1 35 . LYS . 51065 1 36 . LYS . 51065 1 37 . LEU . 51065 1 38 . LEU . 51065 1 39 . GLU . 51065 1 40 . THR . 51065 1 41 . GLU . 51065 1 42 . SER . 51065 1 43 . PRO . 51065 1 44 . GLN . 51065 1 45 . TYR . 51065 1 46 . ILE . 51065 1 47 . ARG . 51065 1 48 . LYS . 51065 1 49 . LYS . 51065 1 50 . GLY . 51065 1 51 . ALA . 51065 1 52 . ASP . 51065 1 53 . VAL . 51065 1 54 . TRP . 51065 1 55 . PHE . 51065 1 56 . LYS . 51065 1 57 . GLU . 51065 1 58 . LEU . 51065 1 59 . ASP . 51065 1 60 . LYS . 51065 1 61 . ASN . 51065 1 62 . THR . 51065 1 63 . ASP . 51065 1 64 . GLY . 51065 1 65 . ALA . 51065 1 66 . VAL . 51065 1 67 . ASN . 51065 1 68 . PHE . 51065 1 69 . GLN . 51065 1 70 . GLU . 51065 1 71 . PHE . 51065 1 72 . LEU . 51065 1 73 . ILE . 51065 1 74 . LEU . 51065 1 75 . VAL . 51065 1 76 . ILE . 51065 1 77 . LYS . 51065 1 78 . MET . 51065 1 79 . GLY . 51065 1 80 . VAL . 51065 1 81 . ALA . 51065 1 82 . ALA . 51065 1 83 . HIS . 51065 1 84 . LYS . 51065 1 85 . LYS . 51065 1 86 . SER . 51065 1 87 . HIS . 51065 1 88 . GLU . 51065 1 89 . GLU . 51065 1 90 . SER . 51065 1 91 . HIS . 51065 1 92 . LYS . 51065 1 93 . GLU . 51065 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 51065 1 . LEU 2 2 51065 1 . THR 3 3 51065 1 . GLU 4 4 51065 1 . LEU 5 5 51065 1 . GLU 6 6 51065 1 . LYS 7 7 51065 1 . ALA 8 8 51065 1 . LEU 9 9 51065 1 . ASN 10 10 51065 1 . SER 11 11 51065 1 . ILE 12 12 51065 1 . ILE 13 13 51065 1 . ASP 14 14 51065 1 . VAL 15 15 51065 1 . TYR 16 16 51065 1 . HIS 17 17 51065 1 . LYS 18 18 51065 1 . TYR 19 19 51065 1 . SER 20 20 51065 1 . LEU 21 21 51065 1 . ILE 22 22 51065 1 . LYS 23 23 51065 1 . GLY 24 24 51065 1 . ASN 25 25 51065 1 . PHE 26 26 51065 1 . HIS 27 27 51065 1 . ALA 28 28 51065 1 . VAL 29 29 51065 1 . TYR 30 30 51065 1 . ARG 31 31 51065 1 . ASP 32 32 51065 1 . ASP 33 33 51065 1 . LEU 34 34 51065 1 . LYS 35 35 51065 1 . LYS 36 36 51065 1 . LEU 37 37 51065 1 . LEU 38 38 51065 1 . GLU 39 39 51065 1 . THR 40 40 51065 1 . GLU 41 41 51065 1 . SER 42 42 51065 1 . PRO 43 43 51065 1 . GLN 44 44 51065 1 . TYR 45 45 51065 1 . ILE 46 46 51065 1 . ARG 47 47 51065 1 . LYS 48 48 51065 1 . LYS 49 49 51065 1 . GLY 50 50 51065 1 . ALA 51 51 51065 1 . ASP 52 52 51065 1 . VAL 53 53 51065 1 . TRP 54 54 51065 1 . PHE 55 55 51065 1 . LYS 56 56 51065 1 . GLU 57 57 51065 1 . LEU 58 58 51065 1 . ASP 59 59 51065 1 . LYS 60 60 51065 1 . ASN 61 61 51065 1 . THR 62 62 51065 1 . ASP 63 63 51065 1 . GLY 64 64 51065 1 . ALA 65 65 51065 1 . VAL 66 66 51065 1 . ASN 67 67 51065 1 . PHE 68 68 51065 1 . GLN 69 69 51065 1 . GLU 70 70 51065 1 . PHE 71 71 51065 1 . LEU 72 72 51065 1 . ILE 73 73 51065 1 . LEU 74 74 51065 1 . VAL 75 75 51065 1 . ILE 76 76 51065 1 . LYS 77 77 51065 1 . MET 78 78 51065 1 . GLY 79 79 51065 1 . VAL 80 80 51065 1 . ALA 81 81 51065 1 . ALA 82 82 51065 1 . HIS 83 83 51065 1 . LYS 84 84 51065 1 . LYS 85 85 51065 1 . SER 86 86 51065 1 . HIS 87 87 51065 1 . GLU 88 88 51065 1 . GLU 89 89 51065 1 . SER 90 90 51065 1 . HIS 91 91 51065 1 . LYS 92 92 51065 1 . GLU 93 93 51065 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 51065 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MTSKMSQLERNIETIINTFH QYSVKLGHPDTLNQGEFKEL VRKDLQNFLKKENKNEKVIE HIMEDLDTNADKQLSFEEFI MLMARLTWASHEKMHEGDEG PGHHHKPGLGEGTP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation C3S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13094.74 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'M1 is removed in E. coli during recombinant expression' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP P06702 . . . . . . . . . . . . . . . . 51065 2 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'S100A9 is a calcium- and transition metal-binding protein playing a prominent role in inflammatory processes and immune response' 51065 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 . MET . 51065 2 2 . THR . 51065 2 3 . SER . 51065 2 4 . LYS . 51065 2 5 . MET . 51065 2 6 . SER . 51065 2 7 . GLN . 51065 2 8 . LEU . 51065 2 9 . GLU . 51065 2 10 . ARG . 51065 2 11 . ASN . 51065 2 12 . ILE . 51065 2 13 . GLU . 51065 2 14 . THR . 51065 2 15 . ILE . 51065 2 16 . ILE . 51065 2 17 . ASN . 51065 2 18 . THR . 51065 2 19 . PHE . 51065 2 20 . HIS . 51065 2 21 . GLN . 51065 2 22 . TYR . 51065 2 23 . SER . 51065 2 24 . VAL . 51065 2 25 . LYS . 51065 2 26 . LEU . 51065 2 27 . GLY . 51065 2 28 . HIS . 51065 2 29 . PRO . 51065 2 30 . ASP . 51065 2 31 . THR . 51065 2 32 . LEU . 51065 2 33 . ASN . 51065 2 34 . GLN . 51065 2 35 . GLY . 51065 2 36 . GLU . 51065 2 37 . PHE . 51065 2 38 . LYS . 51065 2 39 . GLU . 51065 2 40 . LEU . 51065 2 41 . VAL . 51065 2 42 . ARG . 51065 2 43 . LYS . 51065 2 44 . ASP . 51065 2 45 . LEU . 51065 2 46 . GLN . 51065 2 47 . ASN . 51065 2 48 . PHE . 51065 2 49 . LEU . 51065 2 50 . LYS . 51065 2 51 . LYS . 51065 2 52 . GLU . 51065 2 53 . ASN . 51065 2 54 . LYS . 51065 2 55 . ASN . 51065 2 56 . GLU . 51065 2 57 . LYS . 51065 2 58 . VAL . 51065 2 59 . ILE . 51065 2 60 . GLU . 51065 2 61 . HIS . 51065 2 62 . ILE . 51065 2 63 . MET . 51065 2 64 . GLU . 51065 2 65 . ASP . 51065 2 66 . LEU . 51065 2 67 . ASP . 51065 2 68 . THR . 51065 2 69 . ASN . 51065 2 70 . ALA . 51065 2 71 . ASP . 51065 2 72 . LYS . 51065 2 73 . GLN . 51065 2 74 . LEU . 51065 2 75 . SER . 51065 2 76 . PHE . 51065 2 77 . GLU . 51065 2 78 . GLU . 51065 2 79 . PHE . 51065 2 80 . ILE . 51065 2 81 . MET . 51065 2 82 . LEU . 51065 2 83 . MET . 51065 2 84 . ALA . 51065 2 85 . ARG . 51065 2 86 . LEU . 51065 2 87 . THR . 51065 2 88 . TRP . 51065 2 89 . ALA . 51065 2 90 . SER . 51065 2 91 . HIS . 51065 2 92 . GLU . 51065 2 93 . LYS . 51065 2 94 . MET . 51065 2 95 . HIS . 51065 2 96 . GLU . 51065 2 97 . GLY . 51065 2 98 . ASP . 51065 2 99 . GLU . 51065 2 100 . GLY . 51065 2 101 . PRO . 51065 2 102 . GLY . 51065 2 103 . HIS . 51065 2 104 . HIS . 51065 2 105 . HIS . 51065 2 106 . LYS . 51065 2 107 . PRO . 51065 2 108 . GLY . 51065 2 109 . LEU . 51065 2 110 . GLY . 51065 2 111 . GLU . 51065 2 112 . GLY . 51065 2 113 . THR . 51065 2 114 . PRO . 51065 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 . MET 1 1 51065 2 . THR 2 2 51065 2 . SER 3 3 51065 2 . LYS 4 4 51065 2 . MET 5 5 51065 2 . SER 6 6 51065 2 . GLN 7 7 51065 2 . LEU 8 8 51065 2 . GLU 9 9 51065 2 . ARG 10 10 51065 2 . ASN 11 11 51065 2 . ILE 12 12 51065 2 . GLU 13 13 51065 2 . THR 14 14 51065 2 . ILE 15 15 51065 2 . ILE 16 16 51065 2 . ASN 17 17 51065 2 . THR 18 18 51065 2 . PHE 19 19 51065 2 . HIS 20 20 51065 2 . GLN 21 21 51065 2 . TYR 22 22 51065 2 . SER 23 23 51065 2 . VAL 24 24 51065 2 . LYS 25 25 51065 2 . LEU 26 26 51065 2 . GLY 27 27 51065 2 . HIS 28 28 51065 2 . PRO 29 29 51065 2 . ASP 30 30 51065 2 . THR 31 31 51065 2 . LEU 32 32 51065 2 . ASN 33 33 51065 2 . GLN 34 34 51065 2 . GLY 35 35 51065 2 . GLU 36 36 51065 2 . PHE 37 37 51065 2 . LYS 38 38 51065 2 . GLU 39 39 51065 2 . LEU 40 40 51065 2 . VAL 41 41 51065 2 . ARG 42 42 51065 2 . LYS 43 43 51065 2 . ASP 44 44 51065 2 . LEU 45 45 51065 2 . GLN 46 46 51065 2 . ASN 47 47 51065 2 . PHE 48 48 51065 2 . LEU 49 49 51065 2 . LYS 50 50 51065 2 . LYS 51 51 51065 2 . GLU 52 52 51065 2 . ASN 53 53 51065 2 . LYS 54 54 51065 2 . ASN 55 55 51065 2 . GLU 56 56 51065 2 . LYS 57 57 51065 2 . VAL 58 58 51065 2 . ILE 59 59 51065 2 . GLU 60 60 51065 2 . HIS 61 61 51065 2 . ILE 62 62 51065 2 . MET 63 63 51065 2 . GLU 64 64 51065 2 . ASP 65 65 51065 2 . LEU 66 66 51065 2 . ASP 67 67 51065 2 . THR 68 68 51065 2 . ASN 69 69 51065 2 . ALA 70 70 51065 2 . ASP 71 71 51065 2 . LYS 72 72 51065 2 . GLN 73 73 51065 2 . LEU 74 74 51065 2 . SER 75 75 51065 2 . PHE 76 76 51065 2 . GLU 77 77 51065 2 . GLU 78 78 51065 2 . PHE 79 79 51065 2 . ILE 80 80 51065 2 . MET 81 81 51065 2 . LEU 82 82 51065 2 . MET 83 83 51065 2 . ALA 84 84 51065 2 . ARG 85 85 51065 2 . LEU 86 86 51065 2 . THR 87 87 51065 2 . TRP 88 88 51065 2 . ALA 89 89 51065 2 . SER 90 90 51065 2 . HIS 91 91 51065 2 . GLU 92 92 51065 2 . LYS 93 93 51065 2 . MET 94 94 51065 2 . HIS 95 95 51065 2 . GLU 96 96 51065 2 . GLY 97 97 51065 2 . ASP 98 98 51065 2 . GLU 99 99 51065 2 . GLY 100 100 51065 2 . PRO 101 101 51065 2 . GLY 102 102 51065 2 . HIS 103 103 51065 2 . HIS 104 104 51065 2 . HIS 105 105 51065 2 . LYS 106 106 51065 2 . PRO 107 107 51065 2 . GLY 108 108 51065 2 . LEU 109 109 51065 2 . GLY 110 110 51065 2 . GLU 111 111 51065 2 . GLY 112 112 51065 2 . THR 113 113 51065 2 . PRO 114 114 51065 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51065 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51065 1 2 2 $entity_2 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 51065 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51065 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET41a . . . 51065 1 2 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli CT19 . . plasmid . . pET15b . . 'Used for selective amino acid labeling' 51065 1 3 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET41a . . . 51065 1 4 2 $entity_2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli CT19 . . plasmid . . pET15b . . 'Used for selective amino acid labeling' 51065 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51065 _Sample.ID 1 _Sample.Name [15N]-A8-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A8 subunit is isotopically labeled, while the S100A9 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A8 '[U-98% 15N]' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 1 2 S100A9 'natural abundance' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 1 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 1 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 1 5 DSS 'natural abundance' . . . . . . 5 . . uM 0.1 . . . 51065 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51065 _Sample.ID 2 _Sample.Name [15N]-A9-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 '[U-98% 15N]' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 2 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 2 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 2 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 2 5 DSS 'natural abundance' . . . . . . 5 . . uM 0.1 . . . 51065 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51065 _Sample.ID 3 _Sample.Name '[13C, 15N]-A8-I60K' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A8 subunit is isotopically labeled, while the S100A9 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A8 '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 3 2 S100A9 'natural abundance' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 3 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 3 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 51065 _Sample.ID 4 _Sample.Name '[13C, 15N]-A9-I60K' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 '[U-98% 13C; U-98% 15N]' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 4 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 4 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 4 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 51065 _Sample.ID 5 _Sample.Name '[2H, 13C, 15N]-A8-I60K' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A8 subunit is isotopically labeled, while the S100A9 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A8 '[U-90% 2H; U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 5 2 S100A9 'natural abundance' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 5 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 5 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 51065 _Sample.ID 6 _Sample.Name '[2H, 13C, 15N]-A9-I60K' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 '[U-90% 2H; U-98% 13C; U-98% 15N]' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 6 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 6 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 6 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 6 stop_ save_ save_sample_7 _Sample.Sf_category sample _Sample.Sf_framecode sample_7 _Sample.Entry_ID 51065 _Sample.ID 7 _Sample.Name [15N-Leu]-A9-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 [U-15N]-Leu . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 7 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 7 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 7 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 7 stop_ save_ save_sample_8 _Sample.Sf_category sample _Sample.Sf_framecode sample_8 _Sample.Entry_ID 51065 _Sample.ID 8 _Sample.Name [15N-Ile]-A8-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A8 subunit is isotopically labeled, while the S100A9 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A8 [U-15N]-Ile . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 8 2 S100A9 'natural abundance' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 8 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 8 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 8 stop_ save_ save_sample_9 _Sample.Sf_category sample _Sample.Sf_framecode sample_9 _Sample.Entry_ID 51065 _Sample.ID 9 _Sample.Name [15N-Ile]-A9-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 [U-15N]-Ile . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 9 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 9 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 9 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 9 stop_ save_ save_sample_10 _Sample.Sf_category sample _Sample.Sf_framecode sample_10 _Sample.Entry_ID 51065 _Sample.ID 10 _Sample.Name [15N-Phe]-A8-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A8 subunit is isotopically labeled, while the S100A9 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A8 [U-15N]-Phe . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 10 2 S100A9 'natural abundance' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 10 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 10 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 10 stop_ save_ save_sample_11 _Sample.Sf_category sample _Sample.Sf_framecode sample_11 _Sample.Entry_ID 51065 _Sample.ID 11 _Sample.Name [15N-Phe]-A9-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 [U-15N]-Phe . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 11 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 11 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 11 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 11 stop_ save_ save_sample_12 _Sample.Sf_category sample _Sample.Sf_framecode sample_12 _Sample.Entry_ID 51065 _Sample.ID 12 _Sample.Name [15N-Val]-A8-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A8 subunit is isotopically labeled, while the S100A9 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A8 [U-15N]-Val . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 12 2 S100A9 'natural abundance' . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 12 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 12 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 12 stop_ save_ save_sample_13 _Sample.Sf_category sample _Sample.Sf_framecode sample_13 _Sample.Entry_ID 51065 _Sample.ID 13 _Sample.Name [15N-Val]-A9-I60K _Sample.Type solution _Sample.Sub_type . _Sample.Details ; In this sample of the S100A8/S100A9 heterodimer, the S100A9 subunit is isotopically labeled, while the S100A8 subunit is natural abundance. ; _Sample.Aggregate_sample_number 1 _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 S100A9 [U-15N]-Val . . 2 $entity_2 . . 500 . . uM 10 . . . 51065 13 2 S100A8 'natural abundance' . . 1 $entity_1 . . 500 . . uM 10 . . . 51065 13 3 HEPES 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 13 4 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM 0.2 . . . 51065 13 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 51065 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Standard Condition without Ca(II) ions' _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' 10 . mM 51065 1 pH 7.0 0.1 pH 51065 1 pressure 1 . atm 51065 1 temperature 298 0.2 K 51065 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51065 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51065 1 processing . 51065 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51065 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51065 2 'data analysis' . 51065 2 'peak picking' . 51065 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51065 _Software.ID 3 _Software.Type . _Software.Name TALOS-N _Software.Version . _Software.DOI . _Software.Details 'Used the TALOS-N web server at https://spin.niddk.nih.gov/bax/nmrserver/talosn/' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51065 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51065 _Software.ID 4 _Software.Type . _Software.Name RNMR _Software.Version . _Software.DOI . _Software.Details 'Software developed by David Ruben (MIT, Cambridge, MA, USA) for home-built, in-house NMR spectrometers' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51065 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51065 _Software.ID 5 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'Software used for processing of spectra acquired on home-built, in-house NMR spectrometers' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51065 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 51065 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 600 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600.5 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51065 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Avance 900 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900.1 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51065 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Home-built 591 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Home-built _NMR_spectrometer.Model N/A _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 590.9 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51065 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51065 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 10 $sample_10 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51065 1 3 '2D 1H-15N HSQC' no no no . . . . . . . . . . 12 $sample_12 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51065 1 4 '2D 1H-15N HSQC' no no no . . . . . . . . . . 8 $sample_8 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51065 1 5 '2D 1H-15N TROSY' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 6 '2D H(N)CACB' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 7 '2D H(N)CO' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 8 '2D H(N)CACB' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 9 '2D H(N)CO' no no no . . . . . . . . . . 5 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 10 '2D 1H-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51065 1 11 '2D 1H-15N HSQC' no no no . . . . . . . . . . 13 $sample_13 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51065 1 12 '2D 1H-15N HSQC' no no no . . . . . . . . . . 11 $sample_11 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51065 1 13 '2D 1H-15N HSQC' no no no . . . . . . . . . . 9 $sample_9 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51065 1 14 '2D 1H-15N HSQC' no no no . . . . . . . . . . 7 $sample_7 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51065 1 15 '2D 1H-15N TROSY' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 16 '3D HNCACB' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 17 '3D HNCO' no no no . . . . . . . . . . 6 $sample_6 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 1 18 'T2/R2 relaxation' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . Pseudo-3D 51065 1 19 'T1/R1 relaxation' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . Pseudo-3D 51065 1 20 '1H-15N hetNOE' no no yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51065 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 51065 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Standard DSS Referencing (Direct/Indirect)' _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 . . . . . 51065 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51065 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51065 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 51065 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Assignment of S100A8 in Calprotectin' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51065 1 2 '2D 1H-15N HSQC' . . . 51065 1 3 '2D 1H-15N HSQC' . . . 51065 1 4 '2D 1H-15N HSQC' . . . 51065 1 5 '2D 1H-15N TROSY' . . . 51065 1 6 '2D H(N)CACB' . . . 51065 1 7 '2D H(N)CO' . . . 51065 1 8 '2D H(N)CACB' . . . 51065 1 9 '2D H(N)CO' . . . 51065 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51065 1 2 $software_2 . . 51065 1 4 $software_4 . . 51065 1 5 $software_5 . . 51065 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 2 2 LEU C C 13 175.497 . . . . . . . . 2 L C . 51065 1 2 . 1 . 1 2 2 LEU CA C 13 51.597 . . . . . . . . 2 L CA . 51065 1 3 . 1 . 1 2 2 LEU CB C 13 39.969 . . . . . . . . 2 L CB . 51065 1 4 . 1 . 1 3 3 THR H H 1 9.924 . . . . . . . . 3 T H . 51065 1 5 . 1 . 1 3 3 THR C C 13 172.447 . . . . . . . . 3 T C . 51065 1 6 . 1 . 1 3 3 THR CA C 13 58.156 . . . . . . . . 3 T CA . 51065 1 7 . 1 . 1 3 3 THR CB C 13 67.522 . . . . . . . . 3 T CB . 51065 1 8 . 1 . 1 3 3 THR N N 15 114.646 . . . . . . . . 3 T N . 51065 1 9 . 1 . 1 4 4 GLU H H 1 8.838 . . . . . . . . 4 E H . 51065 1 10 . 1 . 1 4 4 GLU C C 13 177.102 . . . . . . . . 4 E C . 51065 1 11 . 1 . 1 4 4 GLU CA C 13 56.56 . . . . . . . . 4 E CA . 51065 1 12 . 1 . 1 4 4 GLU CB C 13 25.377 . . . . . . . . 4 E CB . 51065 1 13 . 1 . 1 4 4 GLU N N 15 119.132 . . . . . . . . 4 E N . 51065 1 14 . 1 . 1 5 5 LEU H H 1 8.482 . . . . . . . . 5 L H . 51065 1 15 . 1 . 1 5 5 LEU C C 13 175.436 . . . . . . . . 5 L C . 51065 1 16 . 1 . 1 5 5 LEU CA C 13 54.819 . . . . . . . . 5 L CA . 51065 1 17 . 1 . 1 5 5 LEU CB C 13 38.083 . . . . . . . . 5 L CB . 51065 1 18 . 1 . 1 5 5 LEU N N 15 120.885 . . . . . . . . 5 L N . 51065 1 19 . 1 . 1 6 6 GLU H H 1 7.698 . . . . . . . . 6 E H . 51065 1 20 . 1 . 1 6 6 GLU C C 13 176.816 . . . . . . . . 6 E C . 51065 1 21 . 1 . 1 6 6 GLU CA C 13 56.037 . . . . . . . . 6 E CA . 51065 1 22 . 1 . 1 6 6 GLU CB C 13 27.576 . . . . . . . . 6 E CB . 51065 1 23 . 1 . 1 6 6 GLU N N 15 119.073 . . . . . . . . 6 E N . 51065 1 24 . 1 . 1 7 7 LYS H H 1 8.768 . . . . . . . . 7 K H . 51065 1 25 . 1 . 1 7 7 LYS C C 13 177.29 . . . . . . . . 7 K C . 51065 1 26 . 1 . 1 7 7 LYS CA C 13 57.108 . . . . . . . . 7 K CA . 51065 1 27 . 1 . 1 7 7 LYS CB C 13 29.163 . . . . . . . . 7 K CB . 51065 1 28 . 1 . 1 7 7 LYS N N 15 117.76 . . . . . . . . 7 K N . 51065 1 29 . 1 . 1 8 8 ALA H H 1 7.752 . . . . . . . . 8 A H . 51065 1 30 . 1 . 1 8 8 ALA CA C 13 52.152 . . . . . . . . 8 A CA . 51065 1 31 . 1 . 1 8 8 ALA CB C 13 14.848 . . . . . . . . 8 A CB . 51065 1 32 . 1 . 1 8 8 ALA N N 15 122.083 . . . . . . . . 8 A N . 51065 1 33 . 1 . 1 90 90 SER C C 13 172.947 . . . . . . . . 90 S C . 51065 1 34 . 1 . 1 90 90 SER CA C 13 55.481 . . . . . . . . 90 S CA . 51065 1 35 . 1 . 1 90 90 SER CB C 13 60.343 . . . . . . . . 90 S CB . 51065 1 36 . 1 . 1 91 91 HIS H H 1 8.182 . . . . . . . . 91 H H . 51065 1 37 . 1 . 1 91 91 HIS C C 13 171.966 . . . . . . . . 91 H C . 51065 1 38 . 1 . 1 91 91 HIS CA C 13 53.657 . . . . . . . . 91 H CA . 51065 1 39 . 1 . 1 91 91 HIS CB C 13 26.901 . . . . . . . . 91 H CB . 51065 1 40 . 1 . 1 91 91 HIS N N 15 121.024 . . . . . . . . 91 H N . 51065 1 41 . 1 . 1 92 92 LYS H H 1 8.101 . . . . . . . . 92 K H . 51065 1 42 . 1 . 1 92 92 LYS C C 13 172.621 . . . . . . . . 92 K C . 51065 1 43 . 1 . 1 92 92 LYS CA C 13 52.88 . . . . . . . . 92 K CA . 51065 1 44 . 1 . 1 92 92 LYS CB C 13 29.614 . . . . . . . . 92 K CB . 51065 1 45 . 1 . 1 92 92 LYS N N 15 123.353 . . . . . . . . 92 K N . 51065 1 46 . 1 . 1 93 93 GLU H H 1 7.984 . . . . . . . . 93 E H . 51065 1 47 . 1 . 1 93 93 GLU CA C 13 54.837 . . . . . . . . 93 E CA . 51065 1 48 . 1 . 1 93 93 GLU CB C 13 27.522 . . . . . . . . 93 E CB . 51065 1 49 . 1 . 1 93 93 GLU N N 15 127.234 . . . . . . . . 93 E N . 51065 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51065 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name 'Assignment of S100A9 in Calprotectin' _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 10 '2D 1H-15N HSQC' . . . 51065 2 11 '2D 1H-15N HSQC' . . . 51065 2 12 '2D 1H-15N HSQC' . . . 51065 2 13 '2D 1H-15N HSQC' . . . 51065 2 14 '2D 1H-15N HSQC' . . . 51065 2 15 '2D 1H-15N TROSY' . . . 51065 2 16 '3D HNCACB' . . . 51065 2 17 '3D HNCO' . . . 51065 2 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51065 2 2 $software_2 . . 51065 2 4 $software_4 . . 51065 2 5 $software_5 . . 51065 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 5 5 MET C C 13 173.601 . . . . . . . . 5 M C . 51065 2 2 . 2 . 2 5 5 MET CA C 13 52.629 . . . . . . . . 5 M CA . 51065 2 3 . 2 . 2 5 5 MET CB C 13 31.598 . . . . . . . . 5 M CB . 51065 2 4 . 2 . 2 6 6 SER H H 1 9.428 . . . . . . . . 6 S H . 51065 2 5 . 2 . 2 6 6 SER C C 13 171.482 . . . . . . . . 6 S C . 51065 2 6 . 2 . 2 6 6 SER CA C 13 54.16 . . . . . . . . 6 S CA . 51065 2 7 . 2 . 2 6 6 SER CB C 13 62.212 . . . . . . . . 6 S CB . 51065 2 8 . 2 . 2 6 6 SER N N 15 121.302 . . . . . . . . 6 S N . 51065 2 9 . 2 . 2 7 7 GLN H H 1 8.982 . . . . . . . . 7 Q H . 51065 2 10 . 2 . 2 7 7 GLN C C 13 175.178 . . . . . . . . 7 Q C . 51065 2 11 . 2 . 2 7 7 GLN CA C 13 56.5 . . . . . . . . 7 Q CA . 51065 2 12 . 2 . 2 7 7 GLN CB C 13 25.144 . . . . . . . . 7 Q CB . 51065 2 13 . 2 . 2 7 7 GLN N N 15 120.784 . . . . . . . . 7 Q N . 51065 2 14 . 2 . 2 8 8 LEU H H 1 8.933 . . . . . . . . 8 L H . 51065 2 15 . 2 . 2 8 8 LEU C C 13 175.829 . . . . . . . . 8 L C . 51065 2 16 . 2 . 2 8 8 LEU CA C 13 55.752 . . . . . . . . 8 L CA . 51065 2 17 . 2 . 2 8 8 LEU CB C 13 37.784 . . . . . . . . 8 L CB . 51065 2 18 . 2 . 2 8 8 LEU N N 15 118.974 . . . . . . . . 8 L N . 51065 2 19 . 2 . 2 9 9 GLU H H 1 7.469 . . . . . . . . 9 E H . 51065 2 20 . 2 . 2 9 9 GLU C C 13 176.941 . . . . . . . . 9 E C . 51065 2 21 . 2 . 2 9 9 GLU CA C 13 56.002 . . . . . . . . 9 E CA . 51065 2 22 . 2 . 2 9 9 GLU CB C 13 25.956 . . . . . . . . 9 E CB . 51065 2 23 . 2 . 2 9 9 GLU N N 15 116.008 . . . . . . . . 9 E N . 51065 2 24 . 2 . 2 10 10 ARG H H 1 8.435 . . . . . . . . 10 R H . 51065 2 25 . 2 . 2 10 10 ARG C C 13 176.261 . . . . . . . . 10 R C . 51065 2 26 . 2 . 2 10 10 ARG CA C 13 56.221 . . . . . . . . 10 R CA . 51065 2 27 . 2 . 2 10 10 ARG CB C 13 26.389 . . . . . . . . 10 R CB . 51065 2 28 . 2 . 2 10 10 ARG N N 15 119.384 . . . . . . . . 10 R N . 51065 2 29 . 2 . 2 11 11 ASN H H 1 8.546 . . . . . . . . 11 N H . 51065 2 30 . 2 . 2 11 11 ASN C C 13 174.534 . . . . . . . . 11 N C . 51065 2 31 . 2 . 2 11 11 ASN CA C 13 53.49 . . . . . . . . 11 N CA . 51065 2 32 . 2 . 2 11 11 ASN CB C 13 35.88 . . . . . . . . 11 N CB . 51065 2 33 . 2 . 2 11 11 ASN N N 15 118.708 . . . . . . . . 11 N N . 51065 2 34 . 2 . 2 12 12 ILE H H 1 8.518 . . . . . . . . 12 I H . 51065 2 35 . 2 . 2 12 12 ILE C C 13 175.236 . . . . . . . . 12 I C . 51065 2 36 . 2 . 2 12 12 ILE CA C 13 61.484 . . . . . . . . 12 I CA . 51065 2 37 . 2 . 2 12 12 ILE CB C 13 33.184 . . . . . . . . 12 I CB . 51065 2 38 . 2 . 2 12 12 ILE N N 15 120.688 . . . . . . . . 12 I N . 51065 2 39 . 2 . 2 13 13 GLU H H 1 8.13 . . . . . . . . 13 E H . 51065 2 40 . 2 . 2 13 13 GLU C C 13 175.526 . . . . . . . . 13 E C . 51065 2 41 . 2 . 2 13 13 GLU CA C 13 57.019 . . . . . . . . 13 E CA . 51065 2 42 . 2 . 2 13 13 GLU CB C 13 25.738 . . . . . . . . 13 E CB . 51065 2 43 . 2 . 2 13 13 GLU N N 15 119.855 . . . . . . . . 13 E N . 51065 2 44 . 2 . 2 14 14 THR H H 1 8.391 . . . . . . . . 14 T H . 51065 2 45 . 2 . 2 14 14 THR C C 13 174.706 . . . . . . . . 14 T C . 51065 2 46 . 2 . 2 14 14 THR CA C 13 63.59 . . . . . . . . 14 T CA . 51065 2 47 . 2 . 2 14 14 THR CB C 13 65.023 . . . . . . . . 14 T CB . 51065 2 48 . 2 . 2 14 14 THR N N 15 115.827 . . . . . . . . 14 T N . 51065 2 49 . 2 . 2 15 15 ILE H H 1 7.747 . . . . . . . . 15 I H . 51065 2 50 . 2 . 2 15 15 ILE C C 13 174.694 . . . . . . . . 15 I C . 51065 2 51 . 2 . 2 15 15 ILE CA C 13 63.307 . . . . . . . . 15 I CA . 51065 2 52 . 2 . 2 15 15 ILE CB C 13 33.992 . . . . . . . . 15 I CB . 51065 2 53 . 2 . 2 15 15 ILE N N 15 122.946 . . . . . . . . 15 I N . 51065 2 54 . 2 . 2 16 16 ILE H H 1 8.348 . . . . . . . . 16 I H . 51065 2 55 . 2 . 2 16 16 ILE C C 13 176.102 . . . . . . . . 16 I C . 51065 2 56 . 2 . 2 16 16 ILE CA C 13 63.41 . . . . . . . . 16 I CA . 51065 2 57 . 2 . 2 16 16 ILE CB C 13 35.218 . . . . . . . . 16 I CB . 51065 2 58 . 2 . 2 16 16 ILE N N 15 118.646 . . . . . . . . 16 I N . 51065 2 59 . 2 . 2 17 17 ASN H H 1 8.906 . . . . . . . . 17 N H . 51065 2 60 . 2 . 2 17 17 ASN C C 13 174.613 . . . . . . . . 17 N C . 51065 2 61 . 2 . 2 17 17 ASN CA C 13 52.385 . . . . . . . . 17 N CA . 51065 2 62 . 2 . 2 17 17 ASN CB C 13 34.91 . . . . . . . . 17 N CB . 51065 2 63 . 2 . 2 17 17 ASN N N 15 115.195 . . . . . . . . 17 N N . 51065 2 64 . 2 . 2 18 18 THR H H 1 8.112 . . . . . . . . 18 T H . 51065 2 65 . 2 . 2 18 18 THR C C 13 172.207 . . . . . . . . 18 T C . 51065 2 66 . 2 . 2 18 18 THR CA C 13 64.279 . . . . . . . . 18 T CA . 51065 2 67 . 2 . 2 18 18 THR CB C 13 65.441 . . . . . . . . 18 T CB . 51065 2 68 . 2 . 2 18 18 THR N N 15 117.003 . . . . . . . . 18 T N . 51065 2 69 . 2 . 2 19 19 PHE H H 1 7.134 . . . . . . . . 19 F H . 51065 2 70 . 2 . 2 19 19 PHE C C 13 173.995 . . . . . . . . 19 F C . 51065 2 71 . 2 . 2 19 19 PHE CA C 13 58.757 . . . . . . . . 19 F CA . 51065 2 72 . 2 . 2 19 19 PHE CB C 13 35.52 . . . . . . . . 19 F CB . 51065 2 73 . 2 . 2 19 19 PHE N N 15 119.109 . . . . . . . . 19 F N . 51065 2 74 . 2 . 2 20 20 HIS H H 1 7.877 . . . . . . . . 20 H H . 51065 2 75 . 2 . 2 20 20 HIS C C 13 175.008 . . . . . . . . 20 H C . 51065 2 76 . 2 . 2 20 20 HIS CA C 13 56.596 . . . . . . . . 20 H CA . 51065 2 77 . 2 . 2 20 20 HIS CB C 13 26.323 . . . . . . . . 20 H CB . 51065 2 78 . 2 . 2 20 20 HIS N N 15 116.221 . . . . . . . . 20 H N . 51065 2 79 . 2 . 2 21 21 GLN H H 1 8.935 . . . . . . . . 21 Q H . 51065 2 80 . 2 . 2 21 21 GLN C C 13 176.357 . . . . . . . . 21 Q C . 51065 2 81 . 2 . 2 21 21 GLN CA C 13 56.098 . . . . . . . . 21 Q CA . 51065 2 82 . 2 . 2 21 21 GLN CB C 13 24.822 . . . . . . . . 21 Q CB . 51065 2 83 . 2 . 2 21 21 GLN N N 15 117.124 . . . . . . . . 21 Q N . 51065 2 84 . 2 . 2 22 22 TYR H H 1 8.48 . . . . . . . . 22 Y H . 51065 2 85 . 2 . 2 22 22 TYR C C 13 174.273 . . . . . . . . 22 Y C . 51065 2 86 . 2 . 2 22 22 TYR CA C 13 56.198 . . . . . . . . 22 Y CA . 51065 2 87 . 2 . 2 22 22 TYR CB C 13 34.423 . . . . . . . . 22 Y CB . 51065 2 88 . 2 . 2 22 22 TYR N N 15 119.283 . . . . . . . . 22 Y N . 51065 2 89 . 2 . 2 23 23 SER H H 1 7.39 . . . . . . . . 23 S H . 51065 2 90 . 2 . 2 23 23 SER C C 13 172.921 . . . . . . . . 23 S C . 51065 2 91 . 2 . 2 23 23 SER CA C 13 58.795 . . . . . . . . 23 S CA . 51065 2 92 . 2 . 2 23 23 SER N N 15 112.284 . . . . . . . . 23 S N . 51065 2 93 . 2 . 2 24 24 VAL H H 1 7.666 . . . . . . . . 24 V H . 51065 2 94 . 2 . 2 24 24 VAL C C 13 177.585 . . . . . . . . 24 V C . 51065 2 95 . 2 . 2 24 24 VAL CA C 13 63.23 . . . . . . . . 24 V CA . 51065 2 96 . 2 . 2 24 24 VAL CB C 13 28.108 . . . . . . . . 24 V CB . 51065 2 97 . 2 . 2 24 24 VAL N N 15 122.337 . . . . . . . . 24 V N . 51065 2 98 . 2 . 2 25 25 LYS H H 1 8.205 . . . . . . . . 25 K H . 51065 2 99 . 2 . 2 25 25 LYS C C 13 175.625 . . . . . . . . 25 K C . 51065 2 100 . 2 . 2 25 25 LYS CA C 13 55.974 . . . . . . . . 25 K CA . 51065 2 101 . 2 . 2 25 25 LYS CB C 13 28.063 . . . . . . . . 25 K CB . 51065 2 102 . 2 . 2 25 25 LYS N N 15 123.29 . . . . . . . . 25 K N . 51065 2 103 . 2 . 2 26 26 LEU H H 1 7.144 . . . . . . . . 26 L H . 51065 2 104 . 2 . 2 26 26 LEU C C 13 174.11 . . . . . . . . 26 L C . 51065 2 105 . 2 . 2 26 26 LEU CA C 13 51.569 . . . . . . . . 26 L CA . 51065 2 106 . 2 . 2 26 26 LEU CB C 13 38.638 . . . . . . . . 26 L CB . 51065 2 107 . 2 . 2 26 26 LEU N N 15 115.424 . . . . . . . . 26 L N . 51065 2 108 . 2 . 2 27 27 GLY H H 1 7.671 . . . . . . . . 27 G H . 51065 2 109 . 2 . 2 27 27 GLY C C 13 171.263 . . . . . . . . 27 G C . 51065 2 110 . 2 . 2 27 27 GLY CA C 13 42.111 . . . . . . . . 27 G CA . 51065 2 111 . 2 . 2 27 27 GLY N N 15 104.996 . . . . . . . . 27 G N . 51065 2 112 . 2 . 2 28 28 HIS H H 1 7.593 . . . . . . . . 28 H H . 51065 2 113 . 2 . 2 28 28 HIS CA C 13 48.728 . . . . . . . . 28 H CA . 51065 2 114 . 2 . 2 28 28 HIS CB C 13 24.336 . . . . . . . . 28 H CB . 51065 2 115 . 2 . 2 28 28 HIS N N 15 111.607 . . . . . . . . 28 H N . 51065 2 116 . 2 . 2 29 29 PRO C C 13 173.536 . . . . . . . . 29 P C . 51065 2 117 . 2 . 2 29 29 PRO CA C 13 60.95 . . . . . . . . 29 P CA . 51065 2 118 . 2 . 2 29 29 PRO CB C 13 28.44 . . . . . . . . 29 P CB . 51065 2 119 . 2 . 2 30 30 ASP H H 1 9.077 . . . . . . . . 30 D H . 51065 2 120 . 2 . 2 30 30 ASP C C 13 171.824 . . . . . . . . 30 D C . 51065 2 121 . 2 . 2 30 30 ASP CA C 13 53.469 . . . . . . . . 30 D CA . 51065 2 122 . 2 . 2 30 30 ASP CB C 13 36.534 . . . . . . . . 30 D CB . 51065 2 123 . 2 . 2 30 30 ASP N N 15 115.027 . . . . . . . . 30 D N . 51065 2 124 . 2 . 2 31 31 THR H H 1 7.936 . . . . . . . . 31 T H . 51065 2 125 . 2 . 2 31 31 THR C C 13 169.822 . . . . . . . . 31 T C . 51065 2 126 . 2 . 2 31 31 THR CA C 13 57.938 . . . . . . . . 31 T CA . 51065 2 127 . 2 . 2 31 31 THR CB C 13 68.613 . . . . . . . . 31 T CB . 51065 2 128 . 2 . 2 31 31 THR N N 15 109.468 . . . . . . . . 31 T N . 51065 2 129 . 2 . 2 32 32 LEU H H 1 8.362 . . . . . . . . 32 L H . 51065 2 130 . 2 . 2 32 32 LEU C C 13 171.76 . . . . . . . . 32 L C . 51065 2 131 . 2 . 2 32 32 LEU CA C 13 52.245 . . . . . . . . 32 L CA . 51065 2 132 . 2 . 2 32 32 LEU CB C 13 42.946 . . . . . . . . 32 L CB . 51065 2 133 . 2 . 2 32 32 LEU N N 15 120.178 . . . . . . . . 32 L N . 51065 2 134 . 2 . 2 33 33 ASN H H 1 9.242 . . . . . . . . 33 N H . 51065 2 135 . 2 . 2 33 33 ASN C C 13 173.739 . . . . . . . . 33 N C . 51065 2 136 . 2 . 2 33 33 ASN CA C 13 47.612 . . . . . . . . 33 N CA . 51065 2 137 . 2 . 2 33 33 ASN CB C 13 36.635 . . . . . . . . 33 N CB . 51065 2 138 . 2 . 2 33 33 ASN N N 15 120.409 . . . . . . . . 33 N N . 51065 2 139 . 2 . 2 34 34 GLN H H 1 8.297 . . . . . . . . 34 Q H . 51065 2 140 . 2 . 2 34 34 GLN C C 13 175.324 . . . . . . . . 34 Q C . 51065 2 141 . 2 . 2 34 34 GLN CA C 13 59.133 . . . . . . . . 34 Q CA . 51065 2 142 . 2 . 2 34 34 GLN CB C 13 24.055 . . . . . . . . 34 Q CB . 51065 2 143 . 2 . 2 34 34 GLN N N 15 117.566 . . . . . . . . 34 Q N . 51065 2 144 . 2 . 2 35 35 GLY H H 1 9.743 . . . . . . . . 35 G H . 51065 2 145 . 2 . 2 35 35 GLY C C 13 174.847 . . . . . . . . 35 G C . 51065 2 146 . 2 . 2 35 35 GLY CA C 13 43.861 . . . . . . . . 35 G CA . 51065 2 147 . 2 . 2 35 35 GLY N N 15 109.873 . . . . . . . . 35 G N . 51065 2 148 . 2 . 2 36 36 GLU H H 1 8.72 . . . . . . . . 36 E H . 51065 2 149 . 2 . 2 36 36 GLU C C 13 177.615 . . . . . . . . 36 E C . 51065 2 150 . 2 . 2 36 36 GLU CA C 13 55.462 . . . . . . . . 36 E CA . 51065 2 151 . 2 . 2 36 36 GLU CB C 13 26.253 . . . . . . . . 36 E CB . 51065 2 152 . 2 . 2 36 36 GLU N N 15 122.67 . . . . . . . . 36 E N . 51065 2 153 . 2 . 2 37 37 PHE H H 1 8.857 . . . . . . . . 37 F H . 51065 2 154 . 2 . 2 37 37 PHE C C 13 173.022 . . . . . . . . 37 F C . 51065 2 155 . 2 . 2 37 37 PHE CA C 13 58.364 . . . . . . . . 37 F CA . 51065 2 156 . 2 . 2 37 37 PHE CB C 13 36.215 . . . . . . . . 37 F CB . 51065 2 157 . 2 . 2 37 37 PHE N N 15 119.976 . . . . . . . . 37 F N . 51065 2 158 . 2 . 2 38 38 LYS H H 1 8.716 . . . . . . . . 38 K H . 51065 2 159 . 2 . 2 38 38 LYS C C 13 174.697 . . . . . . . . 38 K C . 51065 2 160 . 2 . 2 38 38 LYS CA C 13 56.966 . . . . . . . . 38 K CA . 51065 2 161 . 2 . 2 38 38 LYS CB C 13 28.371 . . . . . . . . 38 K CB . 51065 2 162 . 2 . 2 38 38 LYS N N 15 119.22 . . . . . . . . 38 K N . 51065 2 163 . 2 . 2 39 39 GLU H H 1 7.345 . . . . . . . . 39 E H . 51065 2 164 . 2 . 2 39 39 GLU C C 13 176.278 . . . . . . . . 39 E C . 51065 2 165 . 2 . 2 39 39 GLU CA C 13 55.6 . . . . . . . . 39 E CA . 51065 2 166 . 2 . 2 39 39 GLU CB C 13 25.837 . . . . . . . . 39 E CB . 51065 2 167 . 2 . 2 39 39 GLU N N 15 114.755 . . . . . . . . 39 E N . 51065 2 168 . 2 . 2 40 40 LEU H H 1 7.524 . . . . . . . . 40 L H . 51065 2 169 . 2 . 2 40 40 LEU C C 13 176.625 . . . . . . . . 40 L C . 51065 2 170 . 2 . 2 40 40 LEU CA C 13 54.878 . . . . . . . . 40 L CA . 51065 2 171 . 2 . 2 40 40 LEU CB C 13 37.221 . . . . . . . . 40 L CB . 51065 2 172 . 2 . 2 40 40 LEU N N 15 119.533 . . . . . . . . 40 L N . 51065 2 173 . 2 . 2 41 41 VAL H H 1 8.544 . . . . . . . . 41 V H . 51065 2 174 . 2 . 2 41 41 VAL C C 13 174.624 . . . . . . . . 41 V C . 51065 2 175 . 2 . 2 41 41 VAL CA C 13 62.172 . . . . . . . . 41 V CA . 51065 2 176 . 2 . 2 41 41 VAL CB C 13 27.111 . . . . . . . . 41 V CB . 51065 2 177 . 2 . 2 41 41 VAL N N 15 118.328 . . . . . . . . 41 V N . 51065 2 178 . 2 . 2 42 42 ARG H H 1 7.743 . . . . . . . . 42 R H . 51065 2 179 . 2 . 2 42 42 ARG C C 13 174.909 . . . . . . . . 42 R C . 51065 2 180 . 2 . 2 42 42 ARG CA C 13 55.997 . . . . . . . . 42 R CA . 51065 2 181 . 2 . 2 42 42 ARG CB C 13 26.419 . . . . . . . . 42 R CB . 51065 2 182 . 2 . 2 42 42 ARG N N 15 117.183 . . . . . . . . 42 R N . 51065 2 183 . 2 . 2 43 43 LYS H H 1 7.046 . . . . . . . . 43 K H . 51065 2 184 . 2 . 2 43 43 LYS C C 13 175.873 . . . . . . . . 43 K C . 51065 2 185 . 2 . 2 43 43 LYS CA C 13 54.808 . . . . . . . . 43 K CA . 51065 2 186 . 2 . 2 43 43 LYS CB C 13 29.48 . . . . . . . . 43 K CB . 51065 2 187 . 2 . 2 43 43 LYS N N 15 115.112 . . . . . . . . 43 K N . 51065 2 188 . 2 . 2 44 44 ASP H H 1 8.427 . . . . . . . . 44 D H . 51065 2 189 . 2 . 2 44 44 ASP C C 13 173.334 . . . . . . . . 44 D C . 51065 2 190 . 2 . 2 44 44 ASP CA C 13 53.595 . . . . . . . . 44 D CA . 51065 2 191 . 2 . 2 44 44 ASP CB C 13 38.446 . . . . . . . . 44 D CB . 51065 2 192 . 2 . 2 44 44 ASP N N 15 118.578 . . . . . . . . 44 D N . 51065 2 193 . 2 . 2 45 45 LEU H H 1 8.045 . . . . . . . . 45 L H . 51065 2 194 . 2 . 2 45 45 LEU C C 13 175.197 . . . . . . . . 45 L C . 51065 2 195 . 2 . 2 45 45 LEU CA C 13 50.995 . . . . . . . . 45 L CA . 51065 2 196 . 2 . 2 45 45 LEU CB C 13 37.253 . . . . . . . . 45 L CB . 51065 2 197 . 2 . 2 45 45 LEU N N 15 117.103 . . . . . . . . 45 L N . 51065 2 198 . 2 . 2 46 46 GLN H H 1 6.607 . . . . . . . . 46 Q H . 51065 2 199 . 2 . 2 46 46 GLN C C 13 175.176 . . . . . . . . 46 Q C . 51065 2 200 . 2 . 2 46 46 GLN CA C 13 55.956 . . . . . . . . 46 Q CA . 51065 2 201 . 2 . 2 46 46 GLN CB C 13 25.976 . . . . . . . . 46 Q CB . 51065 2 202 . 2 . 2 46 46 GLN N N 15 113.402 . . . . . . . . 46 Q N . 51065 2 203 . 2 . 2 47 47 ASN H H 1 10.357 . . . . . . . . 47 N H . 51065 2 204 . 2 . 2 47 47 ASN C C 13 176.746 . . . . . . . . 47 N C . 51065 2 205 . 2 . 2 47 47 ASN CA C 13 53.948 . . . . . . . . 47 N CA . 51065 2 206 . 2 . 2 47 47 ASN CB C 13 34.901 . . . . . . . . 47 N CB . 51065 2 207 . 2 . 2 47 47 ASN N N 15 119.443 . . . . . . . . 47 N N . 51065 2 208 . 2 . 2 48 48 PHE H H 1 8.745 . . . . . . . . 48 F H . 51065 2 209 . 2 . 2 48 48 PHE C C 13 175.296 . . . . . . . . 48 F C . 51065 2 210 . 2 . 2 48 48 PHE CA C 13 54.734 . . . . . . . . 48 F CA . 51065 2 211 . 2 . 2 48 48 PHE CB C 13 32.685 . . . . . . . . 48 F CB . 51065 2 212 . 2 . 2 48 48 PHE N N 15 123.687 . . . . . . . . 48 F N . 51065 2 213 . 2 . 2 49 49 LEU H H 1 8.177 . . . . . . . . 49 L H . 51065 2 214 . 2 . 2 49 49 LEU C C 13 175.084 . . . . . . . . 49 L C . 51065 2 215 . 2 . 2 49 49 LEU CA C 13 53.653 . . . . . . . . 49 L CA . 51065 2 216 . 2 . 2 49 49 LEU CB C 13 37.21 . . . . . . . . 49 L CB . 51065 2 217 . 2 . 2 49 49 LEU N N 15 112.353 . . . . . . . . 49 L N . 51065 2 218 . 2 . 2 50 50 LYS H H 1 7.329 . . . . . . . . 50 K H . 51065 2 219 . 2 . 2 50 50 LYS C C 13 174.164 . . . . . . . . 50 K C . 51065 2 220 . 2 . 2 50 50 LYS CA C 13 52.544 . . . . . . . . 50 K CA . 51065 2 221 . 2 . 2 50 50 LYS CB C 13 29.745 . . . . . . . . 50 K CB . 51065 2 222 . 2 . 2 50 50 LYS N N 15 116.454 . . . . . . . . 50 K N . 51065 2 223 . 2 . 2 51 51 LYS H H 1 7.358 . . . . . . . . 51 K H . 51065 2 224 . 2 . 2 51 51 LYS C C 13 173.94 . . . . . . . . 51 K C . 51065 2 225 . 2 . 2 51 51 LYS CA C 13 54.862 . . . . . . . . 51 K CA . 51065 2 226 . 2 . 2 51 51 LYS CB C 13 28.929 . . . . . . . . 51 K CB . 51065 2 227 . 2 . 2 51 51 LYS N N 15 121.286 . . . . . . . . 51 K N . 51065 2 228 . 2 . 2 52 52 GLU H H 1 8.673 . . . . . . . . 52 E H . 51065 2 229 . 2 . 2 52 52 GLU C C 13 173.912 . . . . . . . . 52 E C . 51065 2 230 . 2 . 2 52 52 GLU CA C 13 54.255 . . . . . . . . 52 E CA . 51065 2 231 . 2 . 2 52 52 GLU CB C 13 26.762 . . . . . . . . 52 E CB . 51065 2 232 . 2 . 2 52 52 GLU N N 15 121.096 . . . . . . . . 52 E N . 51065 2 233 . 2 . 2 53 53 ASN H H 1 8.599 . . . . . . . . 53 N H . 51065 2 234 . 2 . 2 53 53 ASN CA C 13 50.496 . . . . . . . . 53 N CA . 51065 2 235 . 2 . 2 53 53 ASN CB C 13 34.516 . . . . . . . . 53 N CB . 51065 2 236 . 2 . 2 53 53 ASN N N 15 116.614 . . . . . . . . 53 N N . 51065 2 237 . 2 . 2 54 54 LYS C C 13 172.705 . . . . . . . . 54 K C . 51065 2 238 . 2 . 2 55 55 ASN H H 1 8.304 . . . . . . . . 55 N H . 51065 2 239 . 2 . 2 55 55 ASN C C 13 172.362 . . . . . . . . 55 N C . 51065 2 240 . 2 . 2 55 55 ASN CA C 13 49.154 . . . . . . . . 55 N CA . 51065 2 241 . 2 . 2 55 55 ASN CB C 13 33.221 . . . . . . . . 55 N CB . 51065 2 242 . 2 . 2 55 55 ASN N N 15 116.92 . . . . . . . . 55 N N . 51065 2 243 . 2 . 2 56 56 GLU H H 1 8.008 . . . . . . . . 56 E H . 51065 2 244 . 2 . 2 56 56 GLU C C 13 175.741 . . . . . . . . 56 E C . 51065 2 245 . 2 . 2 56 56 GLU CA C 13 55.771 . . . . . . . . 56 E CA . 51065 2 246 . 2 . 2 56 56 GLU CB C 13 26.27 . . . . . . . . 56 E CB . 51065 2 247 . 2 . 2 56 56 GLU N N 15 122.914 . . . . . . . . 56 E N . 51065 2 248 . 2 . 2 57 57 LYS H H 1 8.493 . . . . . . . . 57 K H . 51065 2 249 . 2 . 2 57 57 LYS C C 13 176.502 . . . . . . . . 57 K C . 51065 2 250 . 2 . 2 57 57 LYS CA C 13 55.743 . . . . . . . . 57 K CA . 51065 2 251 . 2 . 2 57 57 LYS CB C 13 27.821 . . . . . . . . 57 K CB . 51065 2 252 . 2 . 2 57 57 LYS N N 15 117.423 . . . . . . . . 57 K N . 51065 2 253 . 2 . 2 58 58 VAL H H 1 7.208 . . . . . . . . 58 V H . 51065 2 254 . 2 . 2 58 58 VAL C C 13 175.599 . . . . . . . . 58 V C . 51065 2 255 . 2 . 2 58 58 VAL CA C 13 63.13 . . . . . . . . 58 V CA . 51065 2 256 . 2 . 2 58 58 VAL CB C 13 28.594 . . . . . . . . 58 V CB . 51065 2 257 . 2 . 2 58 58 VAL N N 15 118.424 . . . . . . . . 58 V N . 51065 2 258 . 2 . 2 59 59 ILE H H 1 7.36 . . . . . . . . 59 I H . 51065 2 259 . 2 . 2 59 59 ILE C C 13 174.6 . . . . . . . . 59 I C . 51065 2 260 . 2 . 2 59 59 ILE CA C 13 62.632 . . . . . . . . 59 I CA . 51065 2 261 . 2 . 2 59 59 ILE CB C 13 34.221 . . . . . . . . 59 I CB . 51065 2 262 . 2 . 2 59 59 ILE N N 15 118.417 . . . . . . . . 59 I N . 51065 2 263 . 2 . 2 60 60 GLU H H 1 8.677 . . . . . . . . 60 E H . 51065 2 264 . 2 . 2 60 60 GLU C C 13 176.538 . . . . . . . . 60 E C . 51065 2 265 . 2 . 2 60 60 GLU CA C 13 56.389 . . . . . . . . 60 E CA . 51065 2 266 . 2 . 2 60 60 GLU CB C 13 25.968 . . . . . . . . 60 E CB . 51065 2 267 . 2 . 2 60 60 GLU N N 15 117.987 . . . . . . . . 60 E N . 51065 2 268 . 2 . 2 61 61 HIS H H 1 7.964 . . . . . . . . 61 H H . 51065 2 269 . 2 . 2 61 61 HIS C C 13 175.029 . . . . . . . . 61 H C . 51065 2 270 . 2 . 2 61 61 HIS CA C 13 56.21 . . . . . . . . 61 H CA . 51065 2 271 . 2 . 2 61 61 HIS CB C 13 25.629 . . . . . . . . 61 H CB . 51065 2 272 . 2 . 2 61 61 HIS N N 15 117.027 . . . . . . . . 61 H N . 51065 2 273 . 2 . 2 62 62 ILE H H 1 8.107 . . . . . . . . 62 I H . 51065 2 274 . 2 . 2 62 62 ILE C C 13 175.588 . . . . . . . . 62 I C . 51065 2 275 . 2 . 2 62 62 ILE CA C 13 62.404 . . . . . . . . 62 I CA . 51065 2 276 . 2 . 2 62 62 ILE CB C 13 34.773 . . . . . . . . 62 I CB . 51065 2 277 . 2 . 2 62 62 ILE N N 15 119.849 . . . . . . . . 62 I N . 51065 2 278 . 2 . 2 63 63 MET H H 1 8.499 . . . . . . . . 63 M H . 51065 2 279 . 2 . 2 63 63 MET C C 13 176.248 . . . . . . . . 63 M C . 51065 2 280 . 2 . 2 63 63 MET CA C 13 54.565 . . . . . . . . 63 M CA . 51065 2 281 . 2 . 2 63 63 MET CB C 13 27.7 . . . . . . . . 63 M CB . 51065 2 282 . 2 . 2 63 63 MET N N 15 115.716 . . . . . . . . 63 M N . 51065 2 283 . 2 . 2 64 64 GLU H H 1 8.337 . . . . . . . . 64 E H . 51065 2 284 . 2 . 2 64 64 GLU C C 13 176.566 . . . . . . . . 64 E C . 51065 2 285 . 2 . 2 64 64 GLU CA C 13 55.89 . . . . . . . . 64 E CA . 51065 2 286 . 2 . 2 64 64 GLU CB C 13 26.127 . . . . . . . . 64 E CB . 51065 2 287 . 2 . 2 64 64 GLU N N 15 119.33 . . . . . . . . 64 E N . 51065 2 288 . 2 . 2 65 65 ASP H H 1 8.098 . . . . . . . . 65 D H . 51065 2 289 . 2 . 2 65 65 ASP C C 13 176.134 . . . . . . . . 65 D C . 51065 2 290 . 2 . 2 65 65 ASP CA C 13 54.904 . . . . . . . . 65 D CA . 51065 2 291 . 2 . 2 65 65 ASP CB C 13 37.523 . . . . . . . . 65 D CB . 51065 2 292 . 2 . 2 65 65 ASP N N 15 121.277 . . . . . . . . 65 D N . 51065 2 293 . 2 . 2 66 66 LEU H H 1 8.018 . . . . . . . . 66 L H . 51065 2 294 . 2 . 2 66 66 LEU C C 13 175.498 . . . . . . . . 66 L C . 51065 2 295 . 2 . 2 66 66 LEU CA C 13 54.623 . . . . . . . . 66 L CA . 51065 2 296 . 2 . 2 66 66 LEU CB C 13 37.878 . . . . . . . . 66 L CB . 51065 2 297 . 2 . 2 66 66 LEU N N 15 117.703 . . . . . . . . 66 L N . 51065 2 298 . 2 . 2 67 67 ASP H H 1 7.363 . . . . . . . . 67 D H . 51065 2 299 . 2 . 2 67 67 ASP C C 13 176.71 . . . . . . . . 67 D C . 51065 2 300 . 2 . 2 67 67 ASP CA C 13 53.541 . . . . . . . . 67 D CA . 51065 2 301 . 2 . 2 67 67 ASP CB C 13 37.693 . . . . . . . . 67 D CB . 51065 2 302 . 2 . 2 67 67 ASP N N 15 114.45 . . . . . . . . 67 D N . 51065 2 303 . 2 . 2 68 68 THR H H 1 8.526 . . . . . . . . 68 T H . 51065 2 304 . 2 . 2 68 68 THR C C 13 172.283 . . . . . . . . 68 T C . 51065 2 305 . 2 . 2 68 68 THR CA C 13 62.489 . . . . . . . . 68 T CA . 51065 2 306 . 2 . 2 68 68 THR CB C 13 65.852 . . . . . . . . 68 T CB . 51065 2 307 . 2 . 2 68 68 THR N N 15 116.743 . . . . . . . . 68 T N . 51065 2 308 . 2 . 2 69 69 ASN H H 1 7.822 . . . . . . . . 69 N H . 51065 2 309 . 2 . 2 69 69 ASN C C 13 173.01 . . . . . . . . 69 N C . 51065 2 310 . 2 . 2 69 69 ASN CA C 13 49.433 . . . . . . . . 69 N CA . 51065 2 311 . 2 . 2 69 69 ASN CB C 13 35.256 . . . . . . . . 69 N CB . 51065 2 312 . 2 . 2 69 69 ASN N N 15 117.622 . . . . . . . . 69 N N . 51065 2 313 . 2 . 2 70 70 ALA H H 1 7.151 . . . . . . . . 70 A H . 51065 2 314 . 2 . 2 70 70 ALA C C 13 175.696 . . . . . . . . 70 A C . 51065 2 315 . 2 . 2 70 70 ALA CA C 13 52.327 . . . . . . . . 70 A CA . 51065 2 316 . 2 . 2 70 70 ALA CB C 13 16.328 . . . . . . . . 70 A CB . 51065 2 317 . 2 . 2 70 70 ALA N N 15 121.829 . . . . . . . . 70 A N . 51065 2 318 . 2 . 2 71 71 ASP H H 1 8.307 . . . . . . . . 71 D H . 51065 2 319 . 2 . 2 71 71 ASP C C 13 174.009 . . . . . . . . 71 D C . 51065 2 320 . 2 . 2 71 71 ASP CA C 13 50.892 . . . . . . . . 71 D CA . 51065 2 321 . 2 . 2 71 71 ASP CB C 13 37.567 . . . . . . . . 71 D CB . 51065 2 322 . 2 . 2 71 71 ASP N N 15 110.782 . . . . . . . . 71 D N . 51065 2 323 . 2 . 2 72 72 LYS H H 1 7.941 . . . . . . . . 72 K H . 51065 2 324 . 2 . 2 72 72 LYS C C 13 173.999 . . . . . . . . 72 K C . 51065 2 325 . 2 . 2 72 72 LYS CA C 13 53.636 . . . . . . . . 72 K CA . 51065 2 326 . 2 . 2 72 72 LYS CB C 13 29.599 . . . . . . . . 72 K CB . 51065 2 327 . 2 . 2 72 72 LYS N N 15 121.546 . . . . . . . . 72 K N . 51065 2 328 . 2 . 2 73 73 GLN H H 1 8.769 . . . . . . . . 73 Q H . 51065 2 329 . 2 . 2 73 73 GLN C C 13 173.225 . . . . . . . . 73 Q C . 51065 2 330 . 2 . 2 73 73 GLN CA C 13 53.316 . . . . . . . . 73 Q CA . 51065 2 331 . 2 . 2 73 73 GLN CB C 13 26.066 . . . . . . . . 73 Q CB . 51065 2 332 . 2 . 2 73 73 GLN N N 15 123.079 . . . . . . . . 73 Q N . 51065 2 333 . 2 . 2 74 74 LEU H H 1 9.082 . . . . . . . . 74 L H . 51065 2 334 . 2 . 2 74 74 LEU C C 13 173.536 . . . . . . . . 74 L C . 51065 2 335 . 2 . 2 74 74 LEU CA C 13 50.478 . . . . . . . . 74 L CA . 51065 2 336 . 2 . 2 74 74 LEU CB C 13 41.05 . . . . . . . . 74 L CB . 51065 2 337 . 2 . 2 74 74 LEU N N 15 124.583 . . . . . . . . 74 L N . 51065 2 338 . 2 . 2 75 75 SER H H 1 8.894 . . . . . . . . 75 S H . 51065 2 339 . 2 . 2 75 75 SER C C 13 172.111 . . . . . . . . 75 S C . 51065 2 340 . 2 . 2 75 75 SER CA C 13 53.906 . . . . . . . . 75 S CA . 51065 2 341 . 2 . 2 75 75 SER CB C 13 62.436 . . . . . . . . 75 S CB . 51065 2 342 . 2 . 2 75 75 SER N N 15 119.177 . . . . . . . . 75 S N . 51065 2 343 . 2 . 2 76 76 PHE H H 1 9.173 . . . . . . . . 76 F H . 51065 2 344 . 2 . 2 76 76 PHE C C 13 174.022 . . . . . . . . 76 F C . 51065 2 345 . 2 . 2 76 76 PHE CA C 13 57.898 . . . . . . . . 76 F CA . 51065 2 346 . 2 . 2 76 76 PHE CB C 13 35.092 . . . . . . . . 76 F CB . 51065 2 347 . 2 . 2 76 76 PHE N N 15 121.511 . . . . . . . . 76 F N . 51065 2 348 . 2 . 2 77 77 GLU H H 1 8.724 . . . . . . . . 77 E H . 51065 2 349 . 2 . 2 77 77 GLU C C 13 176.247 . . . . . . . . 77 E C . 51065 2 350 . 2 . 2 77 77 GLU CA C 13 57.795 . . . . . . . . 77 E CA . 51065 2 351 . 2 . 2 77 77 GLU CB C 13 25.328 . . . . . . . . 77 E CB . 51065 2 352 . 2 . 2 77 77 GLU N N 15 116.146 . . . . . . . . 77 E N . 51065 2 353 . 2 . 2 78 78 GLU H H 1 7.769 . . . . . . . . 78 E H . 51065 2 354 . 2 . 2 78 78 GLU C C 13 175.967 . . . . . . . . 78 E C . 51065 2 355 . 2 . 2 78 78 GLU CA C 13 56.019 . . . . . . . . 78 E CA . 51065 2 356 . 2 . 2 78 78 GLU CB C 13 27.255 . . . . . . . . 78 E CB . 51065 2 357 . 2 . 2 78 78 GLU N N 15 118.962 . . . . . . . . 78 E N . 51065 2 358 . 2 . 2 79 79 PHE H H 1 8.377 . . . . . . . . 79 F H . 51065 2 359 . 2 . 2 79 79 PHE C C 13 173.162 . . . . . . . . 79 F C . 51065 2 360 . 2 . 2 79 79 PHE CA C 13 58.09 . . . . . . . . 79 F CA . 51065 2 361 . 2 . 2 79 79 PHE CB C 13 35.145 . . . . . . . . 79 F CB . 51065 2 362 . 2 . 2 79 79 PHE N N 15 120.363 . . . . . . . . 79 F N . 51065 2 363 . 2 . 2 80 80 ILE H H 1 7.942 . . . . . . . . 80 I H . 51065 2 364 . 2 . 2 80 80 ILE C C 13 174.976 . . . . . . . . 80 I C . 51065 2 365 . 2 . 2 80 80 ILE CA C 13 59.46 . . . . . . . . 80 I CA . 51065 2 366 . 2 . 2 80 80 ILE CB C 13 31.584 . . . . . . . . 80 I CB . 51065 2 367 . 2 . 2 80 80 ILE N N 15 117.878 . . . . . . . . 80 I N . 51065 2 368 . 2 . 2 81 81 MET H H 1 7.958 . . . . . . . . 81 M H . 51065 2 369 . 2 . 2 81 81 MET C C 13 175.923 . . . . . . . . 81 M C . 51065 2 370 . 2 . 2 81 81 MET CA C 13 56.215 . . . . . . . . 81 M CA . 51065 2 371 . 2 . 2 81 81 MET CB C 13 27.925 . . . . . . . . 81 M CB . 51065 2 372 . 2 . 2 81 81 MET N N 15 118.974 . . . . . . . . 81 M N . 51065 2 373 . 2 . 2 82 82 LEU H H 1 8.249 . . . . . . . . 82 L H . 51065 2 374 . 2 . 2 82 82 LEU C C 13 176.972 . . . . . . . . 82 L C . 51065 2 375 . 2 . 2 82 82 LEU CA C 13 55.648 . . . . . . . . 82 L CA . 51065 2 376 . 2 . 2 82 82 LEU CB C 13 39.282 . . . . . . . . 82 L CB . 51065 2 377 . 2 . 2 82 82 LEU N N 15 118.661 . . . . . . . . 82 L N . 51065 2 378 . 2 . 2 83 83 MET H H 1 8.256 . . . . . . . . 83 M H . 51065 2 379 . 2 . 2 83 83 MET C C 13 177.561 . . . . . . . . 83 M C . 51065 2 380 . 2 . 2 83 83 MET CA C 13 55.103 . . . . . . . . 83 M CA . 51065 2 381 . 2 . 2 83 83 MET CB C 13 28.112 . . . . . . . . 83 M CB . 51065 2 382 . 2 . 2 83 83 MET N N 15 117.144 . . . . . . . . 83 M N . 51065 2 383 . 2 . 2 84 84 ALA H H 1 8.994 . . . . . . . . 84 A H . 51065 2 384 . 2 . 2 84 84 ALA C C 13 176.57 . . . . . . . . 84 A C . 51065 2 385 . 2 . 2 84 84 ALA CA C 13 52.511 . . . . . . . . 84 A CA . 51065 2 386 . 2 . 2 84 84 ALA CB C 13 15.293 . . . . . . . . 84 A CB . 51065 2 387 . 2 . 2 84 84 ALA N N 15 123.295 . . . . . . . . 84 A N . 51065 2 388 . 2 . 2 85 85 ARG H H 1 8.574 . . . . . . . . 85 R H . 51065 2 389 . 2 . 2 85 85 ARG C C 13 177.605 . . . . . . . . 85 R C . 51065 2 390 . 2 . 2 85 85 ARG CA C 13 56.926 . . . . . . . . 85 R CA . 51065 2 391 . 2 . 2 85 85 ARG CB C 13 27.923 . . . . . . . . 85 R CB . 51065 2 392 . 2 . 2 85 85 ARG N N 15 117.88 . . . . . . . . 85 R N . 51065 2 393 . 2 . 2 86 86 LEU H H 1 8.833 . . . . . . . . 86 L H . 51065 2 394 . 2 . 2 86 86 LEU C C 13 176.782 . . . . . . . . 86 L C . 51065 2 395 . 2 . 2 86 86 LEU CA C 13 55.094 . . . . . . . . 86 L CA . 51065 2 396 . 2 . 2 86 86 LEU CB C 13 39.117 . . . . . . . . 86 L CB . 51065 2 397 . 2 . 2 86 86 LEU N N 15 118.307 . . . . . . . . 86 L N . 51065 2 398 . 2 . 2 87 87 THR H H 1 8.3 . . . . . . . . 87 T H . 51065 2 399 . 2 . 2 87 87 THR C C 13 173.563 . . . . . . . . 87 T C . 51065 2 400 . 2 . 2 87 87 THR CA C 13 65.281 . . . . . . . . 87 T CA . 51065 2 401 . 2 . 2 87 87 THR N N 15 116.927 . . . . . . . . 87 T N . 51065 2 402 . 2 . 2 88 88 TRP H H 1 8.932 . . . . . . . . 88 W H . 51065 2 403 . 2 . 2 88 88 TRP C C 13 175.217 . . . . . . . . 88 W C . 51065 2 404 . 2 . 2 88 88 TRP CA C 13 57.566 . . . . . . . . 88 W CA . 51065 2 405 . 2 . 2 88 88 TRP CB C 13 26.037 . . . . . . . . 88 W CB . 51065 2 406 . 2 . 2 88 88 TRP N N 15 121.946 . . . . . . . . 88 W N . 51065 2 407 . 2 . 2 89 89 ALA H H 1 8.275 . . . . . . . . 89 A H . 51065 2 408 . 2 . 2 89 89 ALA C C 13 176.459 . . . . . . . . 89 A C . 51065 2 409 . 2 . 2 89 89 ALA CA C 13 51.303 . . . . . . . . 89 A CA . 51065 2 410 . 2 . 2 89 89 ALA CB C 13 15.348 . . . . . . . . 89 A CB . 51065 2 411 . 2 . 2 89 89 ALA N N 15 116.604 . . . . . . . . 89 A N . 51065 2 412 . 2 . 2 90 90 SER H H 1 7.534 . . . . . . . . 90 S H . 51065 2 413 . 2 . 2 90 90 SER C C 13 170.204 . . . . . . . . 90 S C . 51065 2 414 . 2 . 2 90 90 SER CA C 13 57.352 . . . . . . . . 90 S CA . 51065 2 415 . 2 . 2 90 90 SER CB C 13 60.184 . . . . . . . . 90 S CB . 51065 2 416 . 2 . 2 90 90 SER N N 15 109.172 . . . . . . . . 90 S N . 51065 2 417 . 2 . 2 91 91 HIS H H 1 7.265 . . . . . . . . 91 H H . 51065 2 418 . 2 . 2 91 91 HIS C C 13 172.583 . . . . . . . . 91 H C . 51065 2 419 . 2 . 2 91 91 HIS CA C 13 54.176 . . . . . . . . 91 H CA . 51065 2 420 . 2 . 2 91 91 HIS CB C 13 27.249 . . . . . . . . 91 H CB . 51065 2 421 . 2 . 2 91 91 HIS N N 15 117.566 . . . . . . . . 91 H N . 51065 2 422 . 2 . 2 92 92 GLU H H 1 8.186 . . . . . . . . 92 E H . 51065 2 423 . 2 . 2 92 92 GLU C C 13 174.039 . . . . . . . . 92 E C . 51065 2 424 . 2 . 2 92 92 GLU CA C 13 52.528 . . . . . . . . 92 E CA . 51065 2 425 . 2 . 2 92 92 GLU CB C 13 29.208 . . . . . . . . 92 E CB . 51065 2 426 . 2 . 2 92 92 GLU N N 15 120.531 . . . . . . . . 92 E N . 51065 2 427 . 2 . 2 93 93 LYS H H 1 8.159 . . . . . . . . 93 K H . 51065 2 428 . 2 . 2 93 93 LYS C C 13 172.222 . . . . . . . . 93 K C . 51065 2 429 . 2 . 2 93 93 LYS CA C 13 52.569 . . . . . . . . 93 K CA . 51065 2 430 . 2 . 2 93 93 LYS CB C 13 29.387 . . . . . . . . 93 K CB . 51065 2 431 . 2 . 2 93 93 LYS N N 15 120.079 . . . . . . . . 93 K N . 51065 2 432 . 2 . 2 94 94 MET H H 1 8.423 . . . . . . . . 94 M H . 51065 2 433 . 2 . 2 94 94 MET CA C 13 53.499 . . . . . . . . 94 M CA . 51065 2 434 . 2 . 2 94 94 MET CB C 13 26.923 . . . . . . . . 94 M CB . 51065 2 435 . 2 . 2 94 94 MET N N 15 121.894 . . . . . . . . 94 M N . 51065 2 436 . 2 . 2 98 98 ASP C C 13 173.577 . . . . . . . . 98 D C . 51065 2 437 . 2 . 2 98 98 ASP CA C 13 51.36 . . . . . . . . 98 D CA . 51065 2 438 . 2 . 2 98 98 ASP CB C 13 38.217 . . . . . . . . 98 D CB . 51065 2 439 . 2 . 2 99 99 GLU H H 1 8.526 . . . . . . . . 99 E H . 51065 2 440 . 2 . 2 99 99 GLU C C 13 174.053 . . . . . . . . 99 E C . 51065 2 441 . 2 . 2 99 99 GLU CA C 13 53.531 . . . . . . . . 99 E CA . 51065 2 442 . 2 . 2 99 99 GLU CB C 13 26.782 . . . . . . . . 99 E CB . 51065 2 443 . 2 . 2 99 99 GLU N N 15 120.284 . . . . . . . . 99 E N . 51065 2 444 . 2 . 2 100 100 GLY H H 1 8.323 . . . . . . . . 100 G H . 51065 2 445 . 2 . 2 100 100 GLY CA C 13 41.503 . . . . . . . . 100 G CA . 51065 2 446 . 2 . 2 100 100 GLY N N 15 108.929 . . . . . . . . 100 G N . 51065 2 447 . 2 . 2 101 101 PRO C C 13 175.043 . . . . . . . . 101 P C . 51065 2 448 . 2 . 2 101 101 PRO CA C 13 60.63 . . . . . . . . 101 P CA . 51065 2 449 . 2 . 2 101 101 PRO CB C 13 28.518 . . . . . . . . 101 P CB . 51065 2 450 . 2 . 2 102 102 GLY H H 1 8.517 . . . . . . . . 102 G H . 51065 2 451 . 2 . 2 102 102 GLY C C 13 171.309 . . . . . . . . 102 G C . 51065 2 452 . 2 . 2 102 102 GLY CA C 13 42.354 . . . . . . . . 102 G CA . 51065 2 453 . 2 . 2 102 102 GLY N N 15 108.173 . . . . . . . . 102 G N . 51065 2 454 . 2 . 2 103 103 HIS H H 1 8.078 . . . . . . . . 103 H H . 51065 2 455 . 2 . 2 103 103 HIS C C 13 171.94 . . . . . . . . 103 H C . 51065 2 456 . 2 . 2 103 103 HIS CA C 13 53.213 . . . . . . . . 103 H CA . 51065 2 457 . 2 . 2 103 103 HIS CB C 13 27.275 . . . . . . . . 103 H CB . 51065 2 458 . 2 . 2 103 103 HIS N N 15 118.219 . . . . . . . . 103 H N . 51065 2 459 . 2 . 2 104 104 HIS H H 1 8.337 . . . . . . . . 104 H H . 51065 2 460 . 2 . 2 104 104 HIS C C 13 171.517 . . . . . . . . 104 H C . 51065 2 461 . 2 . 2 104 104 HIS CA C 13 51.072 . . . . . . . . 104 H CA . 51065 2 462 . 2 . 2 104 104 HIS CB C 13 28.939 . . . . . . . . 104 H CB . 51065 2 463 . 2 . 2 104 104 HIS N N 15 124.188 . . . . . . . . 104 H N . 51065 2 464 . 2 . 2 105 105 HIS H H 1 8.146 . . . . . . . . 105 H H . 51065 2 465 . 2 . 2 105 105 HIS CA C 13 50.85 . . . . . . . . 105 H CA . 51065 2 466 . 2 . 2 105 105 HIS CB C 13 30.062 . . . . . . . . 105 H CB . 51065 2 467 . 2 . 2 105 105 HIS N N 15 121.716 . . . . . . . . 105 H N . 51065 2 468 . 2 . 2 107 107 PRO C C 13 174.756 . . . . . . . . 107 P C . 51065 2 469 . 2 . 2 107 107 PRO CA C 13 60.245 . . . . . . . . 107 P CA . 51065 2 470 . 2 . 2 107 107 PRO CB C 13 28.701 . . . . . . . . 107 P CB . 51065 2 471 . 2 . 2 108 108 GLY H H 1 8.555 . . . . . . . . 108 G H . 51065 2 472 . 2 . 2 108 108 GLY C C 13 171.466 . . . . . . . . 108 G C . 51065 2 473 . 2 . 2 108 108 GLY CA C 13 42.264 . . . . . . . . 108 G CA . 51065 2 474 . 2 . 2 108 108 GLY N N 15 108.863 . . . . . . . . 108 G N . 51065 2 475 . 2 . 2 109 109 LEU H H 1 8.218 . . . . . . . . 109 L H . 51065 2 476 . 2 . 2 109 109 LEU C C 13 175.382 . . . . . . . . 109 L C . 51065 2 477 . 2 . 2 109 109 LEU CA C 13 52.395 . . . . . . . . 109 L CA . 51065 2 478 . 2 . 2 109 109 LEU CB C 13 38.704 . . . . . . . . 109 L CB . 51065 2 479 . 2 . 2 109 109 LEU N N 15 121.201 . . . . . . . . 109 L N . 51065 2 480 . 2 . 2 110 110 GLY H H 1 8.543 . . . . . . . . 110 G H . 51065 2 481 . 2 . 2 110 110 GLY C C 13 171.33 . . . . . . . . 110 G C . 51065 2 482 . 2 . 2 110 110 GLY CA C 13 42.398 . . . . . . . . 110 G CA . 51065 2 483 . 2 . 2 110 110 GLY N N 15 109.405 . . . . . . . . 110 G N . 51065 2 484 . 2 . 2 111 111 GLU H H 1 8.275 . . . . . . . . 111 E H . 51065 2 485 . 2 . 2 111 111 GLU C C 13 174.26 . . . . . . . . 111 E C . 51065 2 486 . 2 . 2 111 111 GLU CA C 13 53.54 . . . . . . . . 111 E CA . 51065 2 487 . 2 . 2 111 111 GLU CB C 13 26.86 . . . . . . . . 111 E CB . 51065 2 488 . 2 . 2 111 111 GLU N N 15 119.855 . . . . . . . . 111 E N . 51065 2 489 . 2 . 2 112 112 GLY H H 1 8.502 . . . . . . . . 112 G H . 51065 2 490 . 2 . 2 112 112 GLY C C 13 171.062 . . . . . . . . 112 G C . 51065 2 491 . 2 . 2 112 112 GLY CA C 13 42.306 . . . . . . . . 112 G CA . 51065 2 492 . 2 . 2 112 112 GLY N N 15 109.286 . . . . . . . . 112 G N . 51065 2 493 . 2 . 2 113 113 THR H H 1 8.09 . . . . . . . . 113 T H . 51065 2 494 . 2 . 2 113 113 THR CA C 13 56.639 . . . . . . . . 113 T CA . 51065 2 495 . 2 . 2 113 113 THR CB C 13 66.72 . . . . . . . . 113 T CB . 51065 2 496 . 2 . 2 113 113 THR N N 15 115.859 . . . . . . . . 113 T N . 51065 2 stop_ save_ save_assigned_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 51065 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Name 'Assignment of S100A9 in Calprotectin' _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 10 '2D 1H-15N HSQC' . . . 51065 3 11 '2D 1H-15N HSQC' . . . 51065 3 12 '2D 1H-15N HSQC' . . . 51065 3 13 '2D 1H-15N HSQC' . . . 51065 3 14 '2D 1H-15N HSQC' . . . 51065 3 15 '2D 1H-15N TROSY' . . . 51065 3 16 '3D HNCACB' . . . 51065 3 17 '3D HNCO' . . . 51065 3 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51065 3 2 $software_2 . . 51065 3 4 $software_4 . . 51065 3 5 $software_5 . . 51065 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 . 2 107 107 PRO C C 13 174.04 . . . . . . . . 107 P C . 51065 3 2 . 2 . 2 107 107 PRO CA C 13 59.776 . . . . . . . . 107 P CA . 51065 3 3 . 2 . 2 107 107 PRO CB C 13 30.864 . . . . . . . . 107 P CB . 51065 3 4 . 2 . 2 108 108 GLY H H 1 8.644 . . . . . . . . 108 G H . 51065 3 5 . 2 . 2 108 108 GLY C C 13 171.182 . . . . . . . . 108 G C . 51065 3 6 . 2 . 2 108 108 GLY CA C 13 42.311 . . . . . . . . 108 G CA . 51065 3 7 . 2 . 2 108 108 GLY N N 15 109.594 . . . . . . . . 108 G N . 51065 3 8 . 2 . 2 109 109 LEU H H 1 8.417 . . . . . . . . 109 L H . 51065 3 9 . 2 . 2 109 109 LEU CA C 13 52.539 . . . . . . . . 109 L CA . 51065 3 10 . 2 . 2 109 109 LEU CB C 13 38.701 . . . . . . . . 109 L CB . 51065 3 11 . 2 . 2 109 109 LEU N N 15 121.318 . . . . . . . . 109 L N . 51065 3 12 . 2 . 2 111 111 GLU C C 13 174.17 . . . . . . . . 111 E C . 51065 3 13 . 2 . 2 112 112 GLY H H 1 8.517 . . . . . . . . 112 G H . 51065 3 14 . 2 . 2 112 112 GLY C C 13 170.212 . . . . . . . . 112 G C . 51065 3 15 . 2 . 2 112 112 GLY CA C 13 42.408 . . . . . . . . 112 G CA . 51065 3 16 . 2 . 2 112 112 GLY N N 15 109.582 . . . . . . . . 112 G N . 51065 3 17 . 2 . 2 113 113 THR H H 1 7.76 . . . . . . . . 113 T H . 51065 3 18 . 2 . 2 113 113 THR CA C 13 55.82 . . . . . . . . 113 T CA . 51065 3 19 . 2 . 2 113 113 THR CB C 13 67.295 . . . . . . . . 113 T CB . 51065 3 20 . 2 . 2 113 113 THR N N 15 113.002 . . . . . . . . 113 T N . 51065 3 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronucl_NOEs_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronucl_NOEs_1 _Heteronucl_NOE_list.Entry_ID 51065 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Name 'hetNOE in S100A9' _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 900.1 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'peak height' _Heteronucl_NOE_list.NOE_ref_val 0 _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details ; Additional values: 108* G 0.37 0.04 109* L 0.3 0.03 112* G 0.17 0.02 113* T 0.16 0.02 ; _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 20 '1H-15N hetNOE' . . . 51065 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 $software_1 . . 51065 1 2 $software_2 . . 51065 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 . 2 2 7 7 GLN N N 15 . 2 2 7 7 GLN H H 1 0.71 0.07 . . . . . . . . . . 51065 1 2 . 2 2 8 8 LEU N N 15 . 2 2 8 8 LEU H H 1 0.85 0.08 . . . . . . . . . . 51065 1 3 . 2 2 9 9 GLU N N 15 . 2 2 9 9 GLU H H 1 0.85 0.09 . . . . . . . . . . 51065 1 4 . 2 2 10 10 ARG N N 15 . 2 2 10 10 ARG H H 1 0.93 0.09 . . . . . . . . . . 51065 1 5 . 2 2 11 11 ASN N N 15 . 2 2 11 11 ASN H H 1 0.78 0.08 . . . . . . . . . . 51065 1 6 . 2 2 13 13 GLU N N 15 . 2 2 13 13 GLU H H 1 0.77 0.08 . . . . . . . . . . 51065 1 7 . 2 2 14 14 THR N N 15 . 2 2 14 14 THR H H 1 0.79 0.08 . . . . . . . . . . 51065 1 8 . 2 2 15 15 ILE N N 15 . 2 2 15 15 ILE H H 1 0.83 0.08 . . . . . . . . . . 51065 1 9 . 2 2 16 16 ILE N N 15 . 2 2 16 16 ILE H H 1 1.03 0.1 . . . . . . . . . . 51065 1 10 . 2 2 17 17 ASN N N 15 . 2 2 17 17 ASN H H 1 0.84 0.08 . . . . . . . . . . 51065 1 11 . 2 2 18 18 THR N N 15 . 2 2 18 18 THR H H 1 0.7 0.07 . . . . . . . . . . 51065 1 12 . 2 2 19 19 PHE N N 15 . 2 2 19 19 PHE H H 1 0.98 0.1 . . . . . . . . . . 51065 1 13 . 2 2 20 20 HIS N N 15 . 2 2 20 20 HIS H H 1 0.86 0.09 . . . . . . . . . . 51065 1 14 . 2 2 21 21 GLN N N 15 . 2 2 21 21 GLN H H 1 0.83 0.08 . . . . . . . . . . 51065 1 15 . 2 2 22 22 TYR N N 15 . 2 2 22 22 TYR H H 1 0.88 0.09 . . . . . . . . . . 51065 1 16 . 2 2 23 23 SER N N 15 . 2 2 23 23 SER H H 1 0.78 0.08 . . . . . . . . . . 51065 1 17 . 2 2 24 24 VAL N N 15 . 2 2 24 24 VAL H H 1 0.83 0.08 . . . . . . . . . . 51065 1 18 . 2 2 25 25 LYS N N 15 . 2 2 25 25 LYS H H 1 0.78 0.08 . . . . . . . . . . 51065 1 19 . 2 2 26 26 LEU N N 15 . 2 2 26 26 LEU H H 1 0.91 0.09 . . . . . . . . . . 51065 1 20 . 2 2 27 27 GLY N N 15 . 2 2 27 27 GLY H H 1 0.89 0.09 . . . . . . . . . . 51065 1 21 . 2 2 28 28 HIS N N 15 . 2 2 28 28 HIS H H 1 0.9 0.09 . . . . . . . . . . 51065 1 22 . 2 2 30 30 ASP N N 15 . 2 2 30 30 ASP H H 1 1 0.1 . . . . . . . . . . 51065 1 23 . 2 2 31 31 THR N N 15 . 2 2 31 31 THR H H 1 0.73 0.07 . . . . . . . . . . 51065 1 24 . 2 2 32 32 LEU N N 15 . 2 2 32 32 LEU H H 1 0.82 0.08 . . . . . . . . . . 51065 1 25 . 2 2 33 33 ASN N N 15 . 2 2 33 33 ASN H H 1 0.82 0.08 . . . . . . . . . . 51065 1 26 . 2 2 34 34 GLN N N 15 . 2 2 34 34 GLN H H 1 0.93 0.09 . . . . . . . . . . 51065 1 27 . 2 2 35 35 GLY N N 15 . 2 2 35 35 GLY H H 1 0.73 0.07 . . . . . . . . . . 51065 1 28 . 2 2 36 36 GLU N N 15 . 2 2 36 36 GLU H H 1 0.78 0.08 . . . . . . . . . . 51065 1 29 . 2 2 37 37 PHE N N 15 . 2 2 37 37 PHE H H 1 0.82 0.08 . . . . . . . . . . 51065 1 30 . 2 2 38 38 LYS N N 15 . 2 2 38 38 LYS H H 1 0.81 0.08 . . . . . . . . . . 51065 1 31 . 2 2 39 39 GLU N N 15 . 2 2 39 39 GLU H H 1 0.92 0.09 . . . . . . . . . . 51065 1 32 . 2 2 40 40 LEU N N 15 . 2 2 40 40 LEU H H 1 0.85 0.08 . . . . . . . . . . 51065 1 33 . 2 2 42 42 ARG N N 15 . 2 2 42 42 ARG H H 1 0.74 0.07 . . . . . . . . . . 51065 1 34 . 2 2 43 43 LYS N N 15 . 2 2 43 43 LYS H H 1 0.79 0.08 . . . . . . . . . . 51065 1 35 . 2 2 44 44 ASP N N 15 . 2 2 44 44 ASP H H 1 1.04 0.1 . . . . . . . . . . 51065 1 36 . 2 2 45 45 LEU N N 15 . 2 2 45 45 LEU H H 1 0.81 0.08 . . . . . . . . . . 51065 1 37 . 2 2 46 46 GLN N N 15 . 2 2 46 46 GLN H H 1 0.81 0.08 . . . . . . . . . . 51065 1 38 . 2 2 47 47 ASN N N 15 . 2 2 47 47 ASN H H 1 0.87 0.09 . . . . . . . . . . 51065 1 39 . 2 2 48 48 PHE N N 15 . 2 2 48 48 PHE H H 1 0.85 0.09 . . . . . . . . . . 51065 1 40 . 2 2 49 49 LEU N N 15 . 2 2 49 49 LEU H H 1 0.87 0.09 . . . . . . . . . . 51065 1 41 . 2 2 50 50 LYS N N 15 . 2 2 50 50 LYS H H 1 0.79 0.08 . . . . . . . . . . 51065 1 42 . 2 2 52 52 GLU N N 15 . 2 2 52 52 GLU H H 1 0.7 0.07 . . . . . . . . . . 51065 1 43 . 2 2 53 53 ASN N N 15 . 2 2 53 53 ASN H H 1 0.79 0.08 . . . . . . . . . . 51065 1 44 . 2 2 56 56 GLU N N 15 . 2 2 56 56 GLU H H 1 0.79 0.08 . . . . . . . . . . 51065 1 45 . 2 2 57 57 LYS N N 15 . 2 2 57 57 LYS H H 1 0.74 0.07 . . . . . . . . . . 51065 1 46 . 2 2 58 58 VAL N N 15 . 2 2 58 58 VAL H H 1 0.85 0.09 . . . . . . . . . . 51065 1 47 . 2 2 60 60 GLU N N 15 . 2 2 60 60 GLU H H 1 0.68 0.07 . . . . . . . . . . 51065 1 48 . 2 2 61 61 HIS N N 15 . 2 2 61 61 HIS H H 1 1.03 0.1 . . . . . . . . . . 51065 1 49 . 2 2 62 62 ILE N N 15 . 2 2 62 62 ILE H H 1 0.85 0.09 . . . . . . . . . . 51065 1 50 . 2 2 63 63 MET N N 15 . 2 2 63 63 MET H H 1 0.98 0.1 . . . . . . . . . . 51065 1 51 . 2 2 64 64 GLU N N 15 . 2 2 64 64 GLU H H 1 0.76 0.08 . . . . . . . . . . 51065 1 52 . 2 2 65 65 ASP N N 15 . 2 2 65 65 ASP H H 1 0.76 0.08 . . . . . . . . . . 51065 1 53 . 2 2 66 66 LEU N N 15 . 2 2 66 66 LEU H H 1 0.83 0.08 . . . . . . . . . . 51065 1 54 . 2 2 67 67 ASP N N 15 . 2 2 67 67 ASP H H 1 0.81 0.08 . . . . . . . . . . 51065 1 55 . 2 2 68 68 THR N N 15 . 2 2 68 68 THR H H 1 0.66 0.07 . . . . . . . . . . 51065 1 56 . 2 2 69 69 ASN N N 15 . 2 2 69 69 ASN H H 1 0.71 0.07 . . . . . . . . . . 51065 1 57 . 2 2 70 70 ALA N N 15 . 2 2 70 70 ALA H H 1 0.68 0.07 . . . . . . . . . . 51065 1 58 . 2 2 71 71 ASP N N 15 . 2 2 71 71 ASP H H 1 0.7 0.07 . . . . . . . . . . 51065 1 59 . 2 2 72 72 LYS N N 15 . 2 2 72 72 LYS H H 1 0.78 0.08 . . . . . . . . . . 51065 1 60 . 2 2 73 73 GLN N N 15 . 2 2 73 73 GLN H H 1 0.73 0.07 . . . . . . . . . . 51065 1 61 . 2 2 74 74 LEU N N 15 . 2 2 74 74 LEU H H 1 0.71 0.07 . . . . . . . . . . 51065 1 62 . 2 2 75 75 SER N N 15 . 2 2 75 75 SER H H 1 0.77 0.08 . . . . . . . . . . 51065 1 63 . 2 2 76 76 PHE N N 15 . 2 2 76 76 PHE H H 1 0.72 0.07 . . . . . . . . . . 51065 1 64 . 2 2 77 77 GLU N N 15 . 2 2 77 77 GLU H H 1 0.7 0.07 . . . . . . . . . . 51065 1 65 . 2 2 78 78 GLU N N 15 . 2 2 78 78 GLU H H 1 0.77 0.08 . . . . . . . . . . 51065 1 66 . 2 2 79 79 PHE N N 15 . 2 2 79 79 PHE H H 1 0.88 0.09 . . . . . . . . . . 51065 1 67 . 2 2 80 80 ILE N N 15 . 2 2 80 80 ILE H H 1 0.84 0.08 . . . . . . . . . . 51065 1 68 . 2 2 81 81 MET N N 15 . 2 2 81 81 MET H H 1 0.76 0.08 . . . . . . . . . . 51065 1 69 . 2 2 82 82 LEU N N 15 . 2 2 82 82 LEU H H 1 0.84 0.08 . . . . . . . . . . 51065 1 70 . 2 2 83 83 MET N N 15 . 2 2 83 83 MET H H 1 0.86 0.09 . . . . . . . . . . 51065 1 71 . 2 2 84 84 ALA N N 15 . 2 2 84 84 ALA H H 1 0.83 0.08 . . . . . . . . . . 51065 1 72 . 2 2 85 85 ARG N N 15 . 2 2 85 85 ARG H H 1 0.85 0.09 . . . . . . . . . . 51065 1 73 . 2 2 86 86 LEU N N 15 . 2 2 86 86 LEU H H 1 0.81 0.08 . . . . . . . . . . 51065 1 74 . 2 2 88 88 TRP N N 15 . 2 2 88 88 TRP H H 1 0.91 0.09 . . . . . . . . . . 51065 1 75 . 2 2 89 89 ALA N N 15 . 2 2 89 89 ALA H H 1 0.77 0.08 . . . . . . . . . . 51065 1 76 . 2 2 90 90 SER N N 15 . 2 2 90 90 SER H H 1 0.85 0.09 . . . . . . . . . . 51065 1 77 . 2 2 91 91 HIS N N 15 . 2 2 91 91 HIS H H 1 0.76 0.08 . . . . . . . . . . 51065 1 78 . 2 2 93 93 LYS N N 15 . 2 2 93 93 LYS H H 1 0.5 0.05 . . . . . . . . . . 51065 1 79 . 2 2 94 94 MET N N 15 . 2 2 94 94 MET H H 1 0.5 0.05 . . . . . . . . . . 51065 1 80 . 2 2 99 99 GLU N N 15 . 2 2 99 99 GLU H H 1 0.33 0.03 . . . . . . . . . . 51065 1 81 . 2 2 100 100 GLY N N 15 . 2 2 100 100 GLY H H 1 0.32 0.03 . . . . . . . . . . 51065 1 82 . 2 2 102 102 GLY N N 15 . 2 2 102 102 GLY H H 1 0.38 0.04 . . . . . . . . . . 51065 1 83 . 2 2 103 103 HIS N N 15 . 2 2 103 103 HIS H H 1 0.52 0.05 . . . . . . . . . . 51065 1 84 . 2 2 104 104 HIS N N 15 . 2 2 104 104 HIS H H 1 0.31 0.03 . . . . . . . . . . 51065 1 85 . 2 2 105 105 HIS N N 15 . 2 2 105 105 HIS H H 1 0.37 0.04 . . . . . . . . . . 51065 1 86 . 2 2 108 108 GLY N N 15 . 2 2 108 108 GLY H H 1 0.27 0.03 . . . . . . . . . . 51065 1 87 . 2 2 109 109 LEU N N 15 . 2 2 109 109 LEU H H 1 0.26 0.03 . . . . . . . . . . 51065 1 88 . 2 2 110 110 GLY N N 15 . 2 2 110 110 GLY H H 1 0.13 0.01 . . . . . . . . . . 51065 1 89 . 2 2 111 111 GLU N N 15 . 2 2 111 111 GLU H H 1 0.14 0.01 . . . . . . . . . . 51065 1 90 . 2 2 112 112 GLY N N 15 . 2 2 112 112 GLY H H 1 0.19 0.02 . . . . . . . . . . 51065 1 91 . 2 2 113 113 THR N N 15 . 2 2 113 113 THR H H 1 0.29 0.03 . . . . . . . . . . 51065 1 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode heteronucl_T1_relaxation_1 _Heteronucl_T1_list.Entry_ID 51065 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Name 'T1/R1 in S100A9' _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 900.1 _Heteronucl_T1_list.T1_coherence_type Iz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details ; Additional values: 108* G 1.38 0.07 109* L 1.36 0.1 112* G 1.01 0.06 113* T 1.03 0.03 ; _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID 19 'T1/R1 relaxation' . . . 51065 1 stop_ loop_ _Heteronucl_T1_software.Software_ID _Heteronucl_T1_software.Software_label _Heteronucl_T1_software.Method_ID _Heteronucl_T1_software.Method_label _Heteronucl_T1_software.Entry_ID _Heteronucl_T1_software.Heteronucl_T1_list_ID 1 $software_1 . . 51065 1 2 $software_2 . . 51065 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 2 2 6 6 SER N N 15 0.71 0.27 . . . . . 51065 1 2 . 2 2 7 7 GLN N N 15 0.57 0.04 . . . . . 51065 1 3 . 2 2 8 8 LEU N N 15 0.5 0.03 . . . . . 51065 1 4 . 2 2 9 9 GLU N N 15 0.54 0.05 . . . . . 51065 1 5 . 2 2 10 10 ARG N N 15 0.55 0.02 . . . . . 51065 1 6 . 2 2 11 11 ASN N N 15 0.5 0.03 . . . . . 51065 1 7 . 2 2 13 13 GLU N N 15 0.63 0.02 . . . . . 51065 1 8 . 2 2 14 14 THR N N 15 0.49 0.02 . . . . . 51065 1 9 . 2 2 15 15 ILE N N 15 0.52 0.01 . . . . . 51065 1 10 . 2 2 16 16 ILE N N 15 0.55 0.02 . . . . . 51065 1 11 . 2 2 17 17 ASN N N 15 0.54 0.03 . . . . . 51065 1 12 . 2 2 18 18 THR N N 15 0.59 0.01 . . . . . 51065 1 13 . 2 2 19 19 PHE N N 15 0.57 0.04 . . . . . 51065 1 14 . 2 2 20 20 HIS N N 15 0.5 0.03 . . . . . 51065 1 15 . 2 2 21 21 GLN N N 15 0.54 0.02 . . . . . 51065 1 16 . 2 2 22 22 TYR N N 15 0.5 0.02 . . . . . 51065 1 17 . 2 2 23 23 SER N N 15 0.51 0.02 . . . . . 51065 1 18 . 2 2 24 24 VAL N N 15 0.54 0.02 . . . . . 51065 1 19 . 2 2 25 25 LYS N N 15 0.55 0.02 . . . . . 51065 1 20 . 2 2 26 26 LEU N N 15 0.52 0.03 . . . . . 51065 1 21 . 2 2 27 27 GLY N N 15 0.57 0.03 . . . . . 51065 1 22 . 2 2 28 28 HIS N N 15 0.57 0.02 . . . . . 51065 1 23 . 2 2 30 30 ASP N N 15 0.64 0.06 . . . . . 51065 1 24 . 2 2 31 31 THR N N 15 0.54 0.03 . . . . . 51065 1 25 . 2 2 32 32 LEU N N 15 0.56 0.02 . . . . . 51065 1 26 . 2 2 33 33 ASN N N 15 0.56 0.02 . . . . . 51065 1 27 . 2 2 34 34 GLN N N 15 0.58 0.02 . . . . . 51065 1 28 . 2 2 35 35 GLY N N 15 0.55 0.01 . . . . . 51065 1 29 . 2 2 36 36 GLU N N 15 0.55 0.02 . . . . . 51065 1 30 . 2 2 37 37 PHE N N 15 0.53 0.02 . . . . . 51065 1 31 . 2 2 38 38 LYS N N 15 0.53 0.01 . . . . . 51065 1 32 . 2 2 39 39 GLU N N 15 0.5 0.02 . . . . . 51065 1 33 . 2 2 40 40 LEU N N 15 0.54 0.01 . . . . . 51065 1 34 . 2 2 41 41 VAL N N 15 0.48 0.05 . . . . . 51065 1 35 . 2 2 42 42 ARG N N 15 0.58 0.03 . . . . . 51065 1 36 . 2 2 43 43 LYS N N 15 0.55 0.02 . . . . . 51065 1 37 . 2 2 44 44 ASP N N 15 0.44 0.03 . . . . . 51065 1 38 . 2 2 45 45 LEU N N 15 0.5 0.01 . . . . . 51065 1 39 . 2 2 46 46 GLN N N 15 0.49 0.01 . . . . . 51065 1 40 . 2 2 47 47 ASN N N 15 0.53 0.02 . . . . . 51065 1 41 . 2 2 48 48 PHE N N 15 0.49 0.04 . . . . . 51065 1 42 . 2 2 49 49 LEU N N 15 0.49 0.02 . . . . . 51065 1 43 . 2 2 50 50 LYS N N 15 0.5 0.01 . . . . . 51065 1 44 . 2 2 51 51 LYS N N 15 0.46 0.06 . . . . . 51065 1 45 . 2 2 52 52 GLU N N 15 0.61 0.03 . . . . . 51065 1 46 . 2 2 53 53 ASN N N 15 0.47 0.03 . . . . . 51065 1 47 . 2 2 55 55 ASN N N 15 0.55 0.02 . . . . . 51065 1 48 . 2 2 56 56 GLU N N 15 0.52 0.02 . . . . . 51065 1 49 . 2 2 57 57 LYS N N 15 0.58 0.01 . . . . . 51065 1 50 . 2 2 58 58 VAL N N 15 0.5 0.04 . . . . . 51065 1 51 . 2 2 60 60 GLU N N 15 0.51 0.01 . . . . . 51065 1 52 . 2 2 61 61 HIS N N 15 0.52 0.01 . . . . . 51065 1 53 . 2 2 62 62 ILE N N 15 0.49 0.01 . . . . . 51065 1 54 . 2 2 63 63 MET N N 15 0.49 0.01 . . . . . 51065 1 55 . 2 2 64 64 GLU N N 15 0.52 0.01 . . . . . 51065 1 56 . 2 2 65 65 ASP N N 15 0.53 0.01 . . . . . 51065 1 57 . 2 2 66 66 LEU N N 15 0.52 0.01 . . . . . 51065 1 58 . 2 2 67 67 ASP N N 15 0.49 0.01 . . . . . 51065 1 59 . 2 2 68 68 THR N N 15 0.6 0.08 . . . . . 51065 1 60 . 2 2 69 69 ASN N N 15 0.55 0.01 . . . . . 51065 1 61 . 2 2 70 70 ALA N N 15 0.59 0.01 . . . . . 51065 1 62 . 2 2 71 71 ASP N N 15 0.5 0.01 . . . . . 51065 1 63 . 2 2 72 72 LYS N N 15 0.52 0.01 . . . . . 51065 1 64 . 2 2 73 73 GLN N N 15 0.53 0.01 . . . . . 51065 1 65 . 2 2 74 74 LEU N N 15 0.52 0.01 . . . . . 51065 1 66 . 2 2 75 75 SER N N 15 0.52 0.02 . . . . . 51065 1 67 . 2 2 76 76 PHE N N 15 0.57 0.02 . . . . . 51065 1 68 . 2 2 77 77 GLU N N 15 0.52 0.02 . . . . . 51065 1 69 . 2 2 78 78 GLU N N 15 0.49 0.02 . . . . . 51065 1 70 . 2 2 79 79 PHE N N 15 0.53 0.02 . . . . . 51065 1 71 . 2 2 80 80 ILE N N 15 0.56 0.02 . . . . . 51065 1 72 . 2 2 81 81 MET N N 15 0.57 0.01 . . . . . 51065 1 73 . 2 2 82 82 LEU N N 15 0.4 0.02 . . . . . 51065 1 74 . 2 2 83 83 MET N N 15 0.45 0.02 . . . . . 51065 1 75 . 2 2 84 84 ALA N N 15 0.53 0.01 . . . . . 51065 1 76 . 2 2 85 85 ARG N N 15 0.53 0.01 . . . . . 51065 1 77 . 2 2 86 86 LEU N N 15 0.49 0.02 . . . . . 51065 1 78 . 2 2 88 88 TRP N N 15 0.53 0.02 . . . . . 51065 1 79 . 2 2 89 89 ALA N N 15 0.49 0.02 . . . . . 51065 1 80 . 2 2 90 90 SER N N 15 0.51 0.03 . . . . . 51065 1 81 . 2 2 91 91 HIS N N 15 0.56 0.03 . . . . . 51065 1 82 . 2 2 93 93 LYS N N 15 0.69 0.04 . . . . . 51065 1 83 . 2 2 94 94 MET N N 15 0.91 0.07 . . . . . 51065 1 84 . 2 2 99 99 GLU N N 15 1.17 0.04 . . . . . 51065 1 85 . 2 2 100 100 GLY N N 15 1.27 0.04 . . . . . 51065 1 86 . 2 2 102 102 GLY N N 15 1.11 0.07 . . . . . 51065 1 87 . 2 2 103 103 HIS N N 15 1.17 0.07 . . . . . 51065 1 88 . 2 2 104 104 HIS N N 15 1.2 0.06 . . . . . 51065 1 89 . 2 2 105 105 HIS N N 15 1.16 0.09 . . . . . 51065 1 90 . 2 2 108 108 GLY N N 15 1.2 0.05 . . . . . 51065 1 91 . 2 2 109 109 LEU N N 15 1.28 0.04 . . . . . 51065 1 92 . 2 2 110 110 GLY N N 15 1.09 0.06 . . . . . 51065 1 93 . 2 2 111 111 GLU N N 15 1.17 0.05 . . . . . 51065 1 94 . 2 2 112 112 GLY N N 15 0.97 0.05 . . . . . 51065 1 95 . 2 2 113 113 THR N N 15 0.96 0.05 . . . . . 51065 1 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode heteronucl_T2_relaxation_1 _Heteronucl_T2_list.Entry_ID 51065 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Name 'T2/R2 in S100A9' _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $sample_conditions_1 _Heteronucl_T2_list.Temp_calibration_method methanol _Heteronucl_T2_list.Temp_control_method 'single scan interleaving and temperature compensation block' _Heteronucl_T2_list.Spectrometer_frequency_1H 900.1 _Heteronucl_T2_list.T2_coherence_type I(+,-) _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details ; Additional values: 108* G 3.59 0.78 109* L 2.69 0.67 112* G 3.99 0.77 113* T 1.16 0.23 ; _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID 18 'T2/R2 relaxation' . . . 51065 1 stop_ loop_ _Heteronucl_T2_software.Software_ID _Heteronucl_T2_software.Software_label _Heteronucl_T2_software.Method_ID _Heteronucl_T2_software.Method_label _Heteronucl_T2_software.Entry_ID _Heteronucl_T2_software.Heteronucl_T2_list_ID 1 $software_1 . . 51065 1 2 $software_2 . . 51065 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 2 2 7 7 GLN N N 15 25.18 2.13 . . . . . . . 51065 1 2 . 2 2 8 8 LEU N N 15 27.83 2.33 . . . . . . . 51065 1 3 . 2 2 9 9 GLU N N 15 21.72 2.87 . . . . . . . 51065 1 4 . 2 2 10 10 ARG N N 15 24.89 1.51 . . . . . . . 51065 1 5 . 2 2 11 11 ASN N N 15 25.97 1.05 . . . . . . . 51065 1 6 . 2 2 13 13 GLU N N 15 28.76 0.43 . . . . . . . 51065 1 7 . 2 2 14 14 THR N N 15 28.78 0.95 . . . . . . . 51065 1 8 . 2 2 15 15 ILE N N 15 29.43 0.67 . . . . . . . 51065 1 9 . 2 2 16 16 ILE N N 15 30.33 1.75 . . . . . . . 51065 1 10 . 2 2 17 17 ASN N N 15 32.52 1.17 . . . . . . . 51065 1 11 . 2 2 19 19 PHE N N 15 27.69 1.99 . . . . . . . 51065 1 12 . 2 2 20 20 HIS N N 15 35.4 3.66 . . . . . . . 51065 1 13 . 2 2 21 21 GLN N N 15 34.57 1.47 . . . . . . . 51065 1 14 . 2 2 22 22 TYR N N 15 33.11 1.47 . . . . . . . 51065 1 15 . 2 2 23 23 SER N N 15 24.92 0.83 . . . . . . . 51065 1 16 . 2 2 24 24 VAL N N 15 35.56 1.75 . . . . . . . 51065 1 17 . 2 2 25 25 LYS N N 15 29.46 1.03 . . . . . . . 51065 1 18 . 2 2 26 26 LEU N N 15 32.79 1.7 . . . . . . . 51065 1 19 . 2 2 27 27 GLY N N 15 29.83 0.78 . . . . . . . 51065 1 20 . 2 2 28 28 HIS N N 15 50.35 4.41 . . . . . . . 51065 1 21 . 2 2 30 30 ASP N N 15 33.58 3.88 . . . . . . . 51065 1 22 . 2 2 31 31 THR N N 15 27.26 1.15 . . . . . . . 51065 1 23 . 2 2 32 32 LEU N N 15 24.5 0.82 . . . . . . . 51065 1 24 . 2 2 33 33 ASN N N 15 32.35 1 . . . . . . . 51065 1 25 . 2 2 34 34 GLN N N 15 29.21 1.16 . . . . . . . 51065 1 26 . 2 2 35 35 GLY N N 15 30.51 0.6 . . . . . . . 51065 1 27 . 2 2 36 36 GLU N N 15 28.6 1.26 . . . . . . . 51065 1 28 . 2 2 37 37 PHE N N 15 36.22 1.23 . . . . . . . 51065 1 29 . 2 2 38 38 LYS N N 15 29.25 0.59 . . . . . . . 51065 1 30 . 2 2 39 39 GLU N N 15 25.8 0.69 . . . . . . . 51065 1 31 . 2 2 40 40 LEU N N 15 31.28 0.54 . . . . . . . 51065 1 32 . 2 2 41 41 VAL N N 15 28.06 6.68 . . . . . . . 51065 1 33 . 2 2 42 42 ARG N N 15 29.95 1.49 . . . . . . . 51065 1 34 . 2 2 43 43 LYS N N 15 22.36 0.93 . . . . . . . 51065 1 35 . 2 2 44 44 ASP N N 15 29.23 0.78 . . . . . . . 51065 1 36 . 2 2 45 45 LEU N N 15 31.51 0.5 . . . . . . . 51065 1 37 . 2 2 46 46 GLN N N 15 29.74 0.42 . . . . . . . 51065 1 38 . 2 2 47 47 ASN N N 15 31.76 1.71 . . . . . . . 51065 1 39 . 2 2 48 48 PHE N N 15 40.13 3.45 . . . . . . . 51065 1 40 . 2 2 49 49 LEU N N 15 34.6 3.3 . . . . . . . 51065 1 41 . 2 2 50 50 LYS N N 15 32.09 0.78 . . . . . . . 51065 1 42 . 2 2 51 51 LYS N N 15 33.47 10.54 . . . . . . . 51065 1 43 . 2 2 52 52 GLU N N 15 26.95 1.35 . . . . . . . 51065 1 44 . 2 2 56 56 GLU N N 15 47.66 2.54 . . . . . . . 51065 1 45 . 2 2 57 57 LYS N N 15 27.14 1.19 . . . . . . . 51065 1 46 . 2 2 58 58 VAL N N 15 31.13 5.01 . . . . . . . 51065 1 47 . 2 2 60 60 GLU N N 15 32.24 0.74 . . . . . . . 51065 1 48 . 2 2 61 61 HIS N N 15 34.51 1.44 . . . . . . . 51065 1 49 . 2 2 62 62 ILE N N 15 43.18 5.11 . . . . . . . 51065 1 50 . 2 2 63 63 MET N N 15 31.06 0.9 . . . . . . . 51065 1 51 . 2 2 64 64 GLU N N 15 26.82 0.48 . . . . . . . 51065 1 52 . 2 2 65 65 ASP N N 15 28.17 0.33 . . . . . . . 51065 1 53 . 2 2 66 66 LEU N N 15 26.96 0.62 . . . . . . . 51065 1 54 . 2 2 67 67 ASP N N 15 26.38 0.4 . . . . . . . 51065 1 55 . 2 2 69 69 ASN N N 15 25.07 0.57 . . . . . . . 51065 1 56 . 2 2 70 70 ALA N N 15 27.25 0.57 . . . . . . . 51065 1 57 . 2 2 71 71 ASP N N 15 29.68 0.66 . . . . . . . 51065 1 58 . 2 2 72 72 LYS N N 15 30.12 0.47 . . . . . . . 51065 1 59 . 2 2 73 73 GLN N N 15 26.16 0.51 . . . . . . . 51065 1 60 . 2 2 74 74 LEU N N 15 27.01 0.68 . . . . . . . 51065 1 61 . 2 2 75 75 SER N N 15 32.33 1.29 . . . . . . . 51065 1 62 . 2 2 76 76 PHE N N 15 26.49 1.4 . . . . . . . 51065 1 63 . 2 2 77 77 GLU N N 15 28.69 1.04 . . . . . . . 51065 1 64 . 2 2 78 78 GLU N N 15 30.81 1.05 . . . . . . . 51065 1 65 . 2 2 79 79 PHE N N 15 23.35 0.95 . . . . . . . 51065 1 66 . 2 2 80 80 ILE N N 15 32.18 1.27 . . . . . . . 51065 1 67 . 2 2 81 81 MET N N 15 35.78 0.97 . . . . . . . 51065 1 68 . 2 2 82 82 LEU N N 15 36.28 1.96 . . . . . . . 51065 1 69 . 2 2 84 84 ALA N N 15 29.67 0.63 . . . . . . . 51065 1 70 . 2 2 85 85 ARG N N 15 31.27 1.12 . . . . . . . 51065 1 71 . 2 2 86 86 LEU N N 15 29.59 1.15 . . . . . . . 51065 1 72 . 2 2 88 88 TRP N N 15 31.53 1.6 . . . . . . . 51065 1 73 . 2 2 89 89 ALA N N 15 32.36 1.27 . . . . . . . 51065 1 74 . 2 2 90 90 SER N N 15 31.89 1.71 . . . . . . . 51065 1 75 . 2 2 91 91 HIS N N 15 33.12 1.76 . . . . . . . 51065 1 76 . 2 2 93 93 LYS N N 15 13.28 0.94 . . . . . . . 51065 1 77 . 2 2 94 94 MET N N 15 13.85 0.93 . . . . . . . 51065 1 78 . 2 2 99 99 GLU N N 15 6.13 0.5 . . . . . . . 51065 1 79 . 2 2 100 100 GLY N N 15 5.45 0.57 . . . . . . . 51065 1 80 . 2 2 102 102 GLY N N 15 4.66 0.66 . . . . . . . 51065 1 81 . 2 2 103 103 HIS N N 15 3.9 0.71 . . . . . . . 51065 1 82 . 2 2 104 104 HIS N N 15 4.24 0.84 . . . . . . . 51065 1 83 . 2 2 105 105 HIS N N 15 3.72 0.71 . . . . . . . 51065 1 84 . 2 2 108 108 GLY N N 15 3.84 0.78 . . . . . . . 51065 1 85 . 2 2 109 109 LEU N N 15 2.44 0.62 . . . . . . . 51065 1 86 . 2 2 110 110 GLY N N 15 3.15 0.7 . . . . . . . 51065 1 87 . 2 2 111 111 GLU N N 15 1.89 0.54 . . . . . . . 51065 1 88 . 2 2 112 112 GLY N N 15 1.91 0.61 . . . . . . . 51065 1 89 . 2 2 113 113 THR N N 15 0.64 0.55 . . . . . . . 51065 1 stop_ save_