data_6998 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6998 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 ; Phosphorylation of the Cytoplasmic Domain of the Tissue Factor and its Role in Modulating Structure and Binding Affinity. ; 'Structure analysis' ; The data from the entries that make up this study were used to determine the structure of single phosphorylated(SEP258) Tissue Factor Cytoplasmic Domain. ; 6998 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 NMR 6998 1 1 Phosphorylation 6998 1 1 'Tissue Factor' 6998 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 TFCD 'Assigned chemical shift entry and NOE list of un phosphorylated Tissue Factor Cytoplasmic Domain' 'Complete 1H chemical shift assignments and DYANA constraint list of unphosphorylated Tissue Factor Cytoplasmic Domain' 6998 1 1 TFPP 'Assigned chemical shift entry and NOE list of double 253 and 258 phosphorylated Tissue Factor Cytoplasmic Domain' ; Complete 1H chemical shift assignments and DYANA constraint list of double 253 and 258 phosphorylated Tissue Factor Cytoplasmic Domain ; 6998 1 1 TFSP258 'Assigned chemical shift entry and NOE list of single 258 phosphorylated Tissue Factor Cytoplasmic Domain' 'Complete 1H chemical shift assignments and DYANA constraint list of single 258 phosphorylated Tissue Factor Cytoplasmic Domain' 6998 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6998 _Entry.Title ; Phosphorylation of Cytoplasmic Tail of Tissue Factor and its Role in Modulating Structure and Binding Affinity. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-21 _Entry.Accession_date 2006-02-21 _Entry.Last_release_date 2006-02-21 _Entry.Original_release_date 2006-02-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.1.32 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 'This peptide one has chemically modified amino acids(phosphorylated), Ser258.' _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 Mehmet Sen . . . . 6998 2 Sameer Agrawal . . . . 6998 3 John Craft . . . . 6998 4 Wolfram Ruf . . . . 6998 5 Glen Legge . B. . . 6998 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Houston' . 6998 2 . 'The Scripps Research Institute' . 6998 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6998 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 6998 '15N chemical shifts' 20 6998 '1H chemical shifts' 98 6998 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-09-13 2006-02-21 update BMRB 'update entry citation' 6998 1 . . 2007-06-20 2006-02-21 original author 'original release' 6998 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6991 'unphosphorylated varian of Tissue Factor Cytoplasmic Domain' 6998 BMRB 6993 'Double Phosphorylated Tissue Factor Cytoplasmic Domain' 6998 BMRB 6996 'Single 253 phosphorylated variant of Tissue Factor Cytoplasmic Domain' 6998 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6998 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20076769 _Citation.Full_citation . _Citation.Title ; Spectroscopic Characterization of Successive Phosphorylation of the Tissue Factor Cytoplasmic Region ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Open Spectrosc J.' _Citation.Journal_name_full 'The open spectroscopy journal' _Citation.Journal_volume 3 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-3838 _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 58 _Citation.Page_last 64 _Citation.Year 2009 _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 Mehmet Sen M. . . . 6998 1 2 Mark Herzik M. . . . 6998 1 3 John Craft J. W. . . 6998 1 4 Andrea Creath A. L. . . 6998 1 5 Sameer Agrawal S. . . . 6998 1 6 Wolfram Ruf W. . . . 6998 1 7 Glen Legge G. B. . . 6998 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Homonuclear NMR' 6998 1 NMR 6998 1 'Tissue Factor' 6998 1 phosphorylation 6998 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6998 _Assembly.ID 1 _Assembly.Name TFSP258 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 2138.3 _Assembly.Enzyme_commission_number . _Assembly.Details 'Synthetic Peptide of the Single Phosphorylated Tissue Factor Cytoplasmic Domain (TFPP)' _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 'TFSP258, trans conformer' 1 $Tissue_Factor_Cytoplasmic_Domain . . yes native no no . . . 6998 1 2 'TFSP258, cis conformer' 1 $Tissue_Factor_Cytoplasmic_Domain . . yes native no no . . . 6998 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2CEF . . 'NOESY, ROESY, TOCSY, IP-COSY, 1H13C HSQC, 1H15N HSQC' . 'TFPP, double phosphorylated form' 'This structure has been deposited to PDB data base, and NMR data will be deposited to BMRB web page' 6998 1 yes PDB 2CEH . . 'NOESY, ROESY, TOCSY, IP-COSY,1H13C HSQC, 1H15N HSQC' . 'TFCD, unphosphorylated form' 'This structure has been deposited to PDB data base, and NMR data will be deposited to BMRB web page' 6998 1 yes PDB 2CEZ . . 'NOESY, ROESY, TOCSY, IP-COSY, 1H13C HSQC, 1H15N HSQC' . 'TFSP253, single 253 phosphorylated form' 'This structure will be deposited to PDB data base, and NMR data will be deposited to BMRB web page' 6998 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID TFSP258 na 6998 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Cell signaling' 6998 1 stop_ loop_ _Assembly_keyword.Keyword _Assembly_keyword.Entry_ID _Assembly_keyword.Assembly_ID NMR 6998 1 Phosphorylation 6998 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Tissue_Factor_Cytoplasmic_Domain _Entity.Sf_category entity _Entity.Sf_framecode Tissue_Factor_Cytoplasmic_Domain _Entity.Entry_ID 6998 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name TFSP258 _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 ; CRKAGVGQSWKENXPLNVS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'from Cys245 to Ser263' _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 19 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2218.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Cis conformation of the Pro259 was assigned.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Cell Signaling' 6998 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TFSP258 na 6998 1 'Tissue Factor Cytoplasmic Domain' na 6998 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID NMR 6998 1 'Tissue Factor' 6998 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 1 245 CYS . 6998 1 2 246 ARG . 6998 1 3 247 LYS . 6998 1 4 248 ALA . 6998 1 5 249 GLY . 6998 1 6 250 VAL . 6998 1 7 251 GLY . 6998 1 8 252 GLN . 6998 1 9 253 SER . 6998 1 10 254 TRP . 6998 1 11 255 LYS . 6998 1 12 256 GLU . 6998 1 13 257 ASN . 6998 1 14 258 SEP . 6998 1 15 259 PRO . 6998 1 16 260 LEU . 6998 1 17 261 ASN . 6998 1 18 262 VAL . 6998 1 19 263 SER . 6998 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 . CYS 1 1 6998 1 . ARG 2 2 6998 1 . LYS 3 3 6998 1 . ALA 4 4 6998 1 . GLY 5 5 6998 1 . VAL 6 6 6998 1 . GLY 7 7 6998 1 . GLN 8 8 6998 1 . SER 9 9 6998 1 . TRP 10 10 6998 1 . LYS 11 11 6998 1 . GLU 12 12 6998 1 . ASN 13 13 6998 1 . SEP 14 14 6998 1 . PRO 15 15 6998 1 . LEU 16 16 6998 1 . ASN 17 17 6998 1 . VAL 18 18 6998 1 . SER 19 19 6998 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6998 _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 $Tissue_Factor_Cytoplasmic_Domain . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 6998 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID 1 1 $Tissue_Factor_Cytoplasmic_Domain . 'UnitProt entry-P13726' . P13726 . . HMTFPB . 6998 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6998 _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 $Tissue_Factor_Cytoplasmic_Domain . 'chemical synthesis' . . . . . . . . . . . . . . . . 6998 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 6998 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID SER _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 17:31:44 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 6998 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 6998 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6998 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 6998 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6998 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 6998 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 6998 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6998 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 6998 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 6998 SEP CA . CA . . C . . S 0 . . . . no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 6998 SEP CB . CB . . C . . N 0 . . . . no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 6998 SEP OG . OG . . O . . N 0 . . . . no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 6998 SEP C . C . . C . . N 0 . . . . no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 6998 SEP O . O . . O . . N 0 . . . . no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 6998 SEP OXT . OXT . . O . . N 0 . . . . no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 6998 SEP P . P . . P . . N 0 . . . . no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 6998 SEP O1P . O1P . . O . . N 0 . . . . no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 6998 SEP O2P . O2P . . O . . N 0 . . . . no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 6998 SEP O3P . O3P . . O . . N 0 . . . . no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 6998 SEP H . H . . H . . N 0 . . . . no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 6998 SEP H2 . H2 . . H . . N 0 . . . . no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 6998 SEP HA . HA . . H . . N 0 . . . . no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 6998 SEP HB2 . HB2 . . H . . N 0 . . . . no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 6998 SEP HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 6998 SEP HXT . HXT . . H . . N 0 . . . . no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 6998 SEP HOP2 . HOP2 . . H . . N 0 . . . . no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 6998 SEP HOP3 . HOP3 . . H . . N 0 . . . . no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 6998 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6998 SEP 2 . SING N H no N 2 . 6998 SEP 3 . SING N H2 no N 3 . 6998 SEP 4 . SING CA CB no N 4 . 6998 SEP 5 . SING CA C no N 5 . 6998 SEP 6 . SING CA HA no N 6 . 6998 SEP 7 . SING CB OG no N 7 . 6998 SEP 8 . SING CB HB2 no N 8 . 6998 SEP 9 . SING CB HB3 no N 9 . 6998 SEP 10 . SING OG P no N 10 . 6998 SEP 11 . DOUB C O no N 11 . 6998 SEP 12 . SING C OXT no N 12 . 6998 SEP 13 . SING OXT HXT no N 13 . 6998 SEP 14 . DOUB P O1P no N 14 . 6998 SEP 15 . SING P O2P no N 15 . 6998 SEP 16 . SING P O3P no N 16 . 6998 SEP 17 . SING O2P HOP2 no N 17 . 6998 SEP 18 . SING O3P HOP3 no N 18 . 6998 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6998 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 6mM TFSP258 in 10% D2O pH 6.0 ; _Sample.Aggregate_sample_number 1 _Sample.Solvent_system . _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 TFSP258 . . . 1 $Tissue_Factor_Cytoplasmic_Domain . protein 6 . . mM 0.05 . . . 6998 1 2 D2O . . . . . . solvent 10 . . % . . . . 6998 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_of_TFSP258 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_of_TFSP258 _Sample_condition_list.Entry_ID 6998 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 6998 1 pH 6.0 0.05 pH 6998 1 pressure 1 0 atm 6998 1 temperature 285 0.3 K 6998 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6998 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details 'Johnson et al. Methods Mol. Bio. 2004' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'NMRView was used for Assignment' 6998 1 stop_ save_ save_nmrpipe _Software.Sf_category software _Software.Sf_framecode nmrpipe _Software.Entry_ID 6998 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details 'Delaglio et al J. Biomol. NMR 1995' loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'process the Raw NMR data' 6998 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6998 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '800 and 600 MHz Bruker Avance spectrometers are used to acquire data' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6998 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details '800 and 600 MHz Bruker Avance spectrometers are used to acquire data' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6998 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_of_TFSP258 . . . . . . . . . . . . . . . . . . . . . 6998 1 2 IP-COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_of_TFSP258 . . . . . . . . . . . . . . . . . . . . . 6998 1 3 ROESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_of_TFSP258 . . . . . . . . . . . . . . . . . . . . . 6998 1 4 1H1H_NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_of_TFSP258 . . . . . . . . . . . . . . . . . . . . . 6998 1 5 1H15N_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_of_TFSP258 . . . . . . . . . . . . . . . . . . . . . 6998 1 6 1H13C_HSQC no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_of_TFSP258 . . . . . . . . . . . . . . . . . . . . . 6998 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TMS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode TMS _Chem_shift_reference.Entry_ID 6998 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details ; Carbon and Nitrogen dimension was referenced based of gyromagnetic ratio relativity of these nuclei and proton. ; 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 13C 13 TMS 'methyl protons' . . . . ppm 0 external indirect 0.251449520 'outside sample' . . . . 6998 1 15N 15 TMS 'methyl protons' . . . . ppm 0 external indirect 0.101329050 'outside sample' . . . . 6998 1 H 1 TMS 'methyl protons' . . . . ppm 0 external direct 1.0 'outside sample' cylindrical . . . 6998 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6998 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_of_TFSP258 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $TMS _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 2 ROESY 1 $sample_1 isotropic 6998 1 3 IP-COSY 1 $sample_1 isotropic 6998 1 4 TOCSY 1 $sample_1 isotropic 6998 1 5 1H15N_HSQC 1 $sample_1 isotropic 6998 1 6 1H13C_HSQC 1 $sample_1 isotropic 6998 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID Water H . 4.701 0.02 6998 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 $NMRView . . 6998 1 2 $nmrpipe . . 6998 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 LYS H H 1 8.56 0.02 . 1 . . . . . 247 LYS HN . 6998 1 2 . 1 1 3 3 LYS HB2 H 1 1.76 0.02 . 2 . . . . . 247 LYS HB1 . 6998 1 3 . 1 1 3 3 LYS HB3 H 1 1.7 0.02 . 2 . . . . . 247 LYS HB2 . 6998 1 4 . 1 1 3 3 LYS HG2 H 1 1.41 0.02 . 2 . . . . . 247 LYS HG1 . 6998 1 5 . 1 1 3 3 LYS HE2 H 1 2.93 0.02 . 2 . . . . . 247 LYS HE1 . 6998 1 6 . 1 1 3 3 LYS CB C 13 33.3 0.10 . 1 . . . . . 247 LYS CB . 6998 1 7 . 1 1 3 3 LYS CG C 13 24.8 0.10 . 1 . . . . . 247 LYS CG . 6998 1 8 . 1 1 3 3 LYS CE C 13 42.1 0.10 . 1 . . . . . 247 LYS CE . 6998 1 9 . 1 1 3 3 LYS N N 15 124.4 0.10 . 1 . . . . . 247 LYS N . 6998 1 10 . 1 1 4 4 ALA H H 1 8.57 0.02 . 1 . . . . . 248 ALA HN . 6998 1 11 . 1 1 4 4 ALA HA H 1 4.23 0.02 . 1 . . . . . 248 ALA HA . 6998 1 12 . 1 1 4 4 ALA HB1 H 1 1.33 0.02 . 1 . . . . . 248 ALA HB . 6998 1 13 . 1 1 4 4 ALA HB2 H 1 1.33 0.02 . 1 . . . . . 248 ALA HB . 6998 1 14 . 1 1 4 4 ALA HB3 H 1 1.33 0.02 . 1 . . . . . 248 ALA HB . 6998 1 15 . 1 1 4 4 ALA CA C 13 52.5 0.10 . 1 . . . . . 248 ALA CA . 6998 1 16 . 1 1 4 4 ALA CB C 13 19.4 0.10 . 1 . . . . . 248 ALA CB . 6998 1 17 . 1 1 4 4 ALA N N 15 126.8 0.10 . 1 . . . . . 248 ALA N . 6998 1 18 . 1 1 5 5 GLY H H 1 8.3 0.02 . 1 . . . . . 249 GLY HN . 6998 1 19 . 1 1 5 5 GLY HA2 H 1 3.95 0.02 . 2 . . . . . 249 GLY HA1 . 6998 1 20 . 1 1 5 5 GLY HA3 H 1 3.88 0.02 . 2 . . . . . 249 GLY HA2 . 6998 1 21 . 1 1 5 5 GLY CA C 13 45.2 0.10 . 1 . . . . . 249 GLY CA . 6998 1 22 . 1 1 5 5 GLY N N 15 108.7 0.10 . 1 . . . . . 249 GLY N . 6998 1 23 . 1 1 6 6 VAL H H 1 8.1 0.02 . 1 . . . . . 250 VAL HN . 6998 1 24 . 1 1 6 6 VAL HA H 1 4.09 0.02 . 1 . . . . . 250 VAL HA . 6998 1 25 . 1 1 6 6 VAL HB H 1 2.05 0.02 . 1 . . . . . 250 VAL HB . 6998 1 26 . 1 1 6 6 VAL HG11 H 1 0.89 0.02 . 4 . . . . . 250 VAL HG1 . 6998 1 27 . 1 1 6 6 VAL HG12 H 1 0.89 0.02 . 4 . . . . . 250 VAL HG1 . 6998 1 28 . 1 1 6 6 VAL HG13 H 1 0.89 0.02 . 4 . . . . . 250 VAL HG1 . 6998 1 29 . 1 1 6 6 VAL CA C 13 62.5 0.10 . 1 . . . . . 250 VAL CA . 6998 1 30 . 1 1 6 6 VAL CG1 C 13 20.2 0.10 . 2 . . . . . 250 VAL CG1 . 6998 1 31 . 1 1 6 6 VAL N N 15 119.3 0.10 . 1 . . . . . 250 VAL N . 6998 1 32 . 1 1 7 7 GLY H H 1 8.69 0.02 . 1 . . . . . 251 GLY HN . 6998 1 33 . 1 1 7 7 GLY HA2 H 1 3.93 0.02 . 2 . . . . . 251 GLY HA1 . 6998 1 34 . 1 1 7 7 GLY HA3 H 1 3.86 0.02 . 2 . . . . . 251 GLY HA2 . 6998 1 35 . 1 1 7 7 GLY CA C 13 45 0.02 . 1 . . . . . 251 GLY CA . 6998 1 36 . 1 1 7 7 GLY N N 15 113.3 0.10 . 1 . . . . . 251 GLY N . 6998 1 37 . 1 1 8 8 GLN H H 1 8.25 0.02 . 1 . . . . . 252 GLN HN . 6998 1 38 . 1 1 8 8 GLN HA H 1 4.28 0.02 . 1 . . . . . 252 GLN HA . 6998 1 39 . 1 1 8 8 GLN HB2 H 1 1.93 0.02 . 2 . . . . . 252 GLN HB1 . 6998 1 40 . 1 1 8 8 GLN HB3 H 1 1.84 0.02 . 2 . . . . . 252 GLN HB2 . 6998 1 41 . 1 1 8 8 GLN HG2 H 1 2.39 0.02 . 2 . . . . . 252 GLN HG1 . 6998 1 42 . 1 1 8 8 GLN HG3 H 1 2.39 0.02 . 2 . . . . . 252 GLN HG2 . 6998 1 43 . 1 1 8 8 GLN CA C 13 55.6 0.10 . 1 . . . . . 252 GLN CA . 6998 1 44 . 1 1 8 8 GLN CB C 13 29.5 0.10 . 1 . . . . . 252 GLN CB . 6998 1 45 . 1 1 8 8 GLN CG C 13 33.7 0.10 . 1 . . . . . 252 GLN CG . 6998 1 46 . 1 1 8 8 GLN N N 15 120.6 0.10 . 1 . . . . . 252 GLN N . 6998 1 47 . 1 1 8 8 GLN NE2 N 15 112.7 0.10 . 1 . . . . . 252 GLN NE2 . 6998 1 48 . 1 1 9 9 SER H H 1 8.4 0.02 . 1 . . . . . 253 SER HN . 6998 1 49 . 1 1 9 9 SER HA H 1 4.41 0.02 . 1 . . . . . 253 SER HA . 6998 1 50 . 1 1 9 9 SER HB2 H 1 3.82 0.02 . 2 . . . . . 253 SER HB1 . 6998 1 51 . 1 1 9 9 SER HB3 H 1 3.8 0.02 . 2 . . . . . 253 SER HB2 . 6998 1 52 . 1 1 9 9 SER CA C 13 58.3 0.10 . 1 . . . . . 253 SER CA . 6998 1 53 . 1 1 9 9 SER CB C 13 63.6 0.10 . 1 . . . . . 253 SER CB . 6998 1 54 . 1 1 9 9 SER N N 15 116.9 0.10 . 1 . . . . . 253 SER N . 6998 1 55 . 1 1 10 10 TRP H H 1 8.09 0.02 . 1 . . . . . 254 TRP HN . 6998 1 56 . 1 1 10 10 TRP HA H 1 4.63 0.02 . 1 . . . . . 254 TRP HA . 6998 1 57 . 1 1 10 10 TRP HB2 H 1 3.24 0.02 . 2 . . . . . 254 TRP HB1 . 6998 1 58 . 1 1 10 10 TRP HE1 H 1 10.17 0.02 . 2 . . . . . 254 TRP HE1 . 6998 1 59 . 1 1 10 10 TRP CA C 13 57.3 0.10 . 1 . . . . . 254 TRP CA . 6998 1 60 . 1 1 10 10 TRP CB C 13 29.6 0.10 . 1 . . . . . 254 TRP CB . 6998 1 61 . 1 1 10 10 TRP N N 15 122.9 0.10 . 1 . . . . . 254 TRP N . 6998 1 62 . 1 1 10 10 TRP NE1 N 15 129.8 0.10 . 1 . . . . . 254 TRP NE1 . 6998 1 63 . 1 1 11 11 LYS H H 1 7.94 0.02 . 1 . . . . . 255 LYS HN . 6998 1 64 . 1 1 11 11 LYS HA H 1 4.13 0.02 . 1 . . . . . 255 LYS HA . 6998 1 65 . 1 1 11 11 LYS HB2 H 1 1.63 0.02 . 2 . . . . . 255 LYS HB1 . 6998 1 66 . 1 1 11 11 LYS HB3 H 1 1.51 0.02 . 2 . . . . . 255 LYS HB2 . 6998 1 67 . 1 1 11 11 LYS HG2 H 1 1.14 0.02 . 2 . . . . . 255 LYS HG1 . 6998 1 68 . 1 1 11 11 LYS HE2 H 1 2.89 0.02 . 2 . . . . . 255 LYS HE1 . 6998 1 69 . 1 1 11 11 LYS CA C 13 56 0.02 . 1 . . . . . 255 LYS CA . 6998 1 70 . 1 1 11 11 LYS CB C 13 33.5 0.10 . 1 . . . . . 255 LYS CB . 6998 1 71 . 1 1 11 11 LYS CG C 13 24.3 0.10 . 1 . . . . . 255 LYS CG . 6998 1 72 . 1 1 11 11 LYS CE C 13 42 0.10 . 1 . . . . . 255 LYS CE . 6998 1 73 . 1 1 11 11 LYS N N 15 123.3 0.10 . 1 . . . . . 255 LYS N . 6998 1 74 . 1 1 12 12 GLU HA H 1 4.28 0.02 . 1 . . . . . 256 GLU HA . 6998 1 75 . 1 1 12 12 GLU HB2 H 1 1.99 0.02 . 2 . . . . . 256 GLU HB1 . 6998 1 76 . 1 1 12 12 GLU HB3 H 1 1.87 0.02 . 2 . . . . . 256 GLU HB2 . 6998 1 77 . 1 1 12 12 GLU HG2 H 1 2.24 0.02 . 2 . . . . . 256 GLU HG1 . 6998 1 78 . 1 1 12 12 GLU CB C 13 30.3 0.10 . 1 . . . . . 256 GLU CB . 6998 1 79 . 1 1 12 12 GLU CG C 13 36.1 0.10 . 1 . . . . . 256 GLU CG . 6998 1 80 . 1 1 12 12 GLU N N 15 122.2 0.10 . 1 . . . . . 256 GLU N . 6998 1 81 . 1 1 13 13 ASN H H 1 8.52 0.02 . 1 . . . . . 257 ASN HN . 6998 1 82 . 1 1 13 13 ASN HA H 1 4.65 0.02 . 1 . . . . . 257 ASN HA . 6998 1 83 . 1 1 13 13 ASN HB2 H 1 2.8 0.02 . 2 . . . . . 257 ASN HB1 . 6998 1 84 . 1 1 13 13 ASN HB3 H 1 2.69 0.02 . 2 . . . . . 257 ASN HB2 . 6998 1 85 . 1 1 13 13 ASN CA C 13 53.3 0.10 . 1 . . . . . 257 ASN CA . 6998 1 86 . 1 1 13 13 ASN CB C 13 39.3 0.10 . 1 . . . . . 257 ASN CB . 6998 1 87 . 1 1 13 13 ASN N N 15 119.9 0.10 . 1 . . . . . 257 ASN N . 6998 1 88 . 1 1 13 13 ASN ND2 N 15 113.4 0.10 . 1 . . . . . 257 ASN ND2 . 6998 1 89 . 1 1 14 14 SEP H H 1 8.7 0.02 . 1 . . . . . 258 SER HN . 6998 1 90 . 1 1 14 14 SEP HA H 1 4.77 0.02 . 1 . . . . . 258 SER HA . 6998 1 91 . 1 1 14 14 SEP HB2 H 1 4.06 0.02 . 2 . . . . . 258 SER HB1 . 6998 1 92 . 1 1 14 14 SEP HB3 H 1 3.96 0.02 . 2 . . . . . 258 SER HB2 . 6998 1 93 . 1 1 14 14 SEP CA C 13 55.9 0.10 . 1 . . . . . 258 SER CA . 6998 1 94 . 1 1 14 14 SEP CB C 13 65 0.10 . 1 . . . . . 258 SER CB . 6998 1 95 . 1 1 14 14 SEP N N 15 118.6 0.10 . 1 . . . . . 258 SER N . 6998 1 96 . 1 1 15 15 PRO HA H 1 4.35 0.02 . 1 . . . . . 259 PRO HA . 6998 1 97 . 1 1 15 15 PRO HB2 H 1 2.26 0.02 . 2 . . . . . 259 PRO HB1 . 6998 1 98 . 1 1 15 15 PRO HB3 H 1 1.86 0.02 . 2 . . . . . 259 PRO HB2 . 6998 1 99 . 1 1 15 15 PRO HG2 H 1 2 0.02 . 2 . . . . . 259 PRO HG1 . 6998 1 100 . 1 1 15 15 PRO HG3 H 1 1.98 0.02 . 2 . . . . . 259 PRO HG2 . 6998 1 101 . 1 1 15 15 PRO HD2 H 1 3.7 0.02 . 2 . . . . . 259 PRO HD1 . 6998 1 102 . 1 1 15 15 PRO HD3 H 1 3.77 0.02 . 2 . . . . . 259 PRO HD2 . 6998 1 103 . 1 1 15 15 PRO CA C 13 63.3 0.10 . 1 . . . . . 259 PRO CA . 6998 1 104 . 1 1 15 15 PRO CB C 13 32.2 0.10 . 1 . . . . . 259 PRO CB . 6998 1 105 . 1 1 15 15 PRO CG C 13 27.5 0.10 . 1 . . . . . 259 PRO CG . 6998 1 106 . 1 1 15 15 PRO CD C 13 50.7 0.10 . 1 . . . . . 259 PRO CD . 6998 1 107 . 1 1 16 16 LEU H H 1 8.43 0.02 . 1 . . . . . 260 LEU HN . 6998 1 108 . 1 1 16 16 LEU HA H 1 4.23 0.02 . 1 . . . . . 260 LEU HA . 6998 1 109 . 1 1 16 16 LEU HB2 H 1 1.61 0.02 . 2 . . . . . 260 LEU HB1 . 6998 1 110 . 1 1 16 16 LEU HB3 H 1 1.53 0.02 . 2 . . . . . 260 LEU HB2 . 6998 1 111 . 1 1 16 16 LEU HG H 1 1.59 0.02 . 1 . . . . . 260 LEU HG . 6998 1 112 . 1 1 16 16 LEU HD11 H 1 0.91 0.02 . 4 . . . . . 260 LEU HD1 . 6998 1 113 . 1 1 16 16 LEU HD12 H 1 0.91 0.02 . 4 . . . . . 260 LEU HD1 . 6998 1 114 . 1 1 16 16 LEU HD13 H 1 0.91 0.02 . 4 . . . . . 260 LEU HD1 . 6998 1 115 . 1 1 16 16 LEU HD21 H 1 0.89 0.02 . 4 . . . . . 260 LEU HD2 . 6998 1 116 . 1 1 16 16 LEU HD22 H 1 0.89 0.02 . 4 . . . . . 260 LEU HD2 . 6998 1 117 . 1 1 16 16 LEU HD23 H 1 0.89 0.02 . 4 . . . . . 260 LEU HD2 . 6998 1 118 . 1 1 16 16 LEU CA C 13 56.2 0.10 . 1 . . . . . 260 LEU CA . 6998 1 119 . 1 1 16 16 LEU CB C 13 39.1 0.10 . 1 . . . . . 260 LEU CB . 6998 1 120 . 1 1 16 16 LEU CG C 13 27.1 0.10 . 1 . . . . . 260 LEU CG . 6998 1 121 . 1 1 16 16 LEU CD1 C 13 24.8 0.10 . 1 . . . . . 260 LEU CD1 . 6998 1 122 . 1 1 16 16 LEU CD2 C 13 24.8 0.10 . 1 . . . . . 260 LEU CD2 . 6998 1 123 . 1 1 16 16 LEU N N 15 122 0.10 . 1 . . . . . 260 LEU N . 6998 1 124 . 1 1 17 17 ASN H H 1 8.49 0.02 . 1 . . . . . 261 ASN HN . 6998 1 125 . 1 1 17 17 ASN HA H 1 4.71 0.02 . 1 . . . . . 261 ASN HA . 6998 1 126 . 1 1 17 17 ASN HB2 H 1 2.71 0.02 . 2 . . . . . 261 ASN HB1 . 6998 1 127 . 1 1 17 17 ASN HB3 H 1 2.82 0.02 . 2 . . . . . 261 ASN HB2 . 6998 1 128 . 1 1 17 17 ASN CA C 13 53.1 0.10 . 1 . . . . . 261 ASN CA . 6998 1 129 . 1 1 17 17 ASN CB C 13 38.8 0.10 . 1 . . . . . 261 ASN CB . 6998 1 130 . 1 1 17 17 ASN N N 15 120.5 0.10 . 1 . . . . . 261 ASN N . 6998 1 131 . 1 1 17 17 ASN ND2 N 15 113.2 0.10 . 1 . . . . . 261 ASN ND2 . 6998 1 132 . 1 1 18 18 VAL H H 1 8.24 0.02 . 1 . . . . . 262 VAL HN . 6998 1 133 . 1 1 18 18 VAL HA H 1 4.16 0.02 . 1 . . . . . 262 VAL HA . 6998 1 134 . 1 1 18 18 VAL HB H 1 2.13 0.02 . 1 . . . . . 262 VAL HB . 6998 1 135 . 1 1 18 18 VAL HG11 H 1 0.89 0.02 . 4 . . . . . 262 VAL HG1 . 6998 1 136 . 1 1 18 18 VAL HG12 H 1 0.89 0.02 . 4 . . . . . 262 VAL HG1 . 6998 1 137 . 1 1 18 18 VAL HG13 H 1 0.89 0.02 . 4 . . . . . 262 VAL HG1 . 6998 1 138 . 1 1 18 18 VAL HG21 H 1 0.91 0.02 . 4 . . . . . 262 VAL HG2 . 6998 1 139 . 1 1 18 18 VAL HG22 H 1 0.91 0.02 . 4 . . . . . 262 VAL HG2 . 6998 1 140 . 1 1 18 18 VAL HG23 H 1 0.91 0.02 . 4 . . . . . 262 VAL HG2 . 6998 1 141 . 1 1 18 18 VAL CA C 13 62.3 0.10 . 1 . . . . . 262 VAL CA . 6998 1 142 . 1 1 18 18 VAL CB C 13 32.7 0.10 . 1 . . . . . 262 VAL CB . 6998 1 143 . 1 1 18 18 VAL CG1 C 13 21 0.10 . 2 . . . . . 262 VAL CG1 . 6998 1 144 . 1 1 18 18 VAL CG2 C 13 21.2 0.10 . 2 . . . . . 262 VAL CG2 . 6998 1 145 . 1 1 18 18 VAL N N 15 119.8 0.10 . 1 . . . . . 262 VAL N . 6998 1 146 . 1 1 19 19 SER H H 1 8.41 0.02 . 1 . . . . . 263 SER HN . 6998 1 147 . 1 1 19 19 SER HA H 1 4.39 0.02 . 1 . . . . . 263 SER HA . 6998 1 148 . 1 1 19 19 SER HB2 H 1 3.85 0.02 . 2 . . . . . 263 SER HB2 . 6998 1 149 . 1 1 19 19 SER CA C 13 58.3 0.10 . 1 . . . . . 263 SER CA . 6998 1 150 . 1 1 19 19 SER CB C 13 63.7 0.10 . 1 . . . . . 263 SER CB . 6998 1 151 . 1 1 19 19 SER N N 15 117.1 0.10 . 1 . . . . . 263 SER N . 6998 1 152 . 2 1 14 14 SEP HA H 1 4.77 0.02 . 1 . . . . . 258 SER HA . 6998 1 153 . 2 1 14 14 SEP HB2 H 1 4.06 0.02 . 1 . . . . . 258 SER HB . 6998 1 154 . 2 1 14 14 SEP HB3 H 1 3.96 0.02 . 1 . . . . . 258 SER HB . 6998 1 155 . 2 1 15 15 PRO HA H 1 4.854 0.02 . 1 . . . . . 259 PRO HA . 6998 1 156 . 2 1 15 15 PRO HB2 H 1 2.097 0.02 . 1 . . . . . 259 PRO HB . 6998 1 157 . 2 1 15 15 PRO HB3 H 1 2.37 0.02 . 1 . . . . . 259 PRO HB . 6998 1 158 . 2 1 15 15 PRO HD2 H 1 3.545 0.02 . 1 . . . . . 259 PRO HD . 6998 1 159 . 2 1 15 15 PRO HD3 H 1 3.545 0.02 . 1 . . . . . 259 PRO HD . 6998 1 160 . 2 1 15 15 PRO HG2 H 1 1.941 0.02 . 1 . . . . . 259 PRO HG . 6998 1 161 . 2 1 15 15 PRO HG3 H 1 1.82 0.02 . 1 . . . . . 259 PRO HG . 6998 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 26 6998 1 1 27 6998 1 1 28 6998 1 2 112 6998 1 2 113 6998 1 2 114 6998 1 2 115 6998 1 2 116 6998 1 2 117 6998 1 3 135 6998 1 3 136 6998 1 3 137 6998 1 3 138 6998 1 3 139 6998 1 3 140 6998 1 stop_ save_