data_5795 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5795 _Entry.Title ; The Solution Structure of a Novel Type of Antifungal Peptide Distinct With a Five-disulfide Motif from Eucommia ulmoides Oliv ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-05-13 _Entry.Accession_date 2003-05-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 Ren-Huai Huang . . . 5795 2 Da-Cheng Wang . . . 5795 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 5795 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 602 5795 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 3 . . 2008-08-11 2003-05-13 update BMRB 'Updating non-standard residue' 5795 2 . . 2008-07-17 2003-05-13 update BMRB 'Updating non-standard residue' 5795 1 . . 2004-09-14 2003-05-13 original author . 5795 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5795 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15147184 _Citation.Full_citation . _Citation.Title ; Solution structure of Eucommia antifungal peptide: a novel structural model distinct with a five-disulfide motif. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 20 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6005 _Citation.Page_last 6012 _Citation.Year 2004 _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.Entry_ID _Citation_author.Citation_ID 1 Ren-Huai Huang . . . 5795 1 2 Y. Xiang . . . 5795 1 3 G. Tu . Z. . 5795 1 4 Y. Zhang . . . 5795 1 5 D. Wang . C. . 5795 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Antifungal Peptide' 5795 1 'Chitin-Binding Motif' 5795 1 'Pyroglutamic Acid' 5795 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_EAFP2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_EAFP2 _Assembly.Entry_ID 5795 _Assembly.ID 1 _Assembly.Name 'Eucommia antifungal peptide 2' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5795 1 stop_ 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 'EAFP2 monomer' 1 $EAFP2 . . . native . . . . . 5795 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 17 17 SG . . . . . . . . . . 5795 1 2 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 37 37 SG . . . . . . . . . . 5795 1 3 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 5795 1 4 disulfide single . 1 . 1 CYS 16 16 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . 5795 1 5 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 5795 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Eucommia antifungal peptide 2' system 5795 1 EAFP2 abbreviation 5795 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'antifungal peptide' 5795 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EAFP2 _Entity.Sf_category entity _Entity.Sf_framecode EAFP2 _Entity.Entry_ID 5795 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Eucommia Antifungal Peptide 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 ; XTCASRCPRPCNAGLCCSIY GYCGSGAAYCGAGNCRCQCR G ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4158.77 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The molecule contains a unique five-disulfide motif and is rich in Glycine.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no PDB 1P9G . "Crystal Structure Of A Novel Antifungal Protein Distinct With Five Disulfide Bridges From Ecommia Ulmoides Oliver At Atomic Res" . . . . . 97.56 41 100.00 100.00 1.28e-16 . . . . 5795 1 2 no PDB 1P9Z . "The Solution Structure Of Antifungal Peptide Distinct With A Five-Disulfide Motif From Eucommia Ulmoides Oliver" . . . . . 97.56 41 100.00 100.00 1.28e-16 . . . . 5795 1 3 no SP P83596 . "RecName: Full=Antifungal peptide 1; AltName: Full=EAFP1 [Eucommia ulmoides]" . . . . . 97.56 41 97.50 97.50 5.78e-16 . . . . 5795 1 4 no SP P83597 . "RecName: Full=Antifungal peptide 2; AltName: Full=EAFP2 [Eucommia ulmoides]" . . . . . 97.56 41 100.00 100.00 1.16e-16 . . . . 5795 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Eucommia Antifungal Peptide 2' common 5795 1 EAFP2 abbreviation 5795 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 . PCA . 5795 1 2 . THR . 5795 1 3 . CYS . 5795 1 4 . ALA . 5795 1 5 . SER . 5795 1 6 . ARG . 5795 1 7 . CYS . 5795 1 8 . PRO . 5795 1 9 . ARG . 5795 1 10 . PRO . 5795 1 11 . CYS . 5795 1 12 . ASN . 5795 1 13 . ALA . 5795 1 14 . GLY . 5795 1 15 . LEU . 5795 1 16 . CYS . 5795 1 17 . CYS . 5795 1 18 . SER . 5795 1 19 . ILE . 5795 1 20 . TYR . 5795 1 21 . GLY . 5795 1 22 . TYR . 5795 1 23 . CYS . 5795 1 24 . GLY . 5795 1 25 . SER . 5795 1 26 . GLY . 5795 1 27 . ALA . 5795 1 28 . ALA . 5795 1 29 . TYR . 5795 1 30 . CYS . 5795 1 31 . GLY . 5795 1 32 . ALA . 5795 1 33 . GLY . 5795 1 34 . ASN . 5795 1 35 . CYS . 5795 1 36 . ARG . 5795 1 37 . CYS . 5795 1 38 . GLN . 5795 1 39 . CYS . 5795 1 40 . ARG . 5795 1 41 . GLY . 5795 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 . PCA 1 1 5795 1 . THR 2 2 5795 1 . CYS 3 3 5795 1 . ALA 4 4 5795 1 . SER 5 5 5795 1 . ARG 6 6 5795 1 . CYS 7 7 5795 1 . PRO 8 8 5795 1 . ARG 9 9 5795 1 . PRO 10 10 5795 1 . CYS 11 11 5795 1 . ASN 12 12 5795 1 . ALA 13 13 5795 1 . GLY 14 14 5795 1 . LEU 15 15 5795 1 . CYS 16 16 5795 1 . CYS 17 17 5795 1 . SER 18 18 5795 1 . ILE 19 19 5795 1 . TYR 20 20 5795 1 . GLY 21 21 5795 1 . TYR 22 22 5795 1 . CYS 23 23 5795 1 . GLY 24 24 5795 1 . SER 25 25 5795 1 . GLY 26 26 5795 1 . ALA 27 27 5795 1 . ALA 28 28 5795 1 . TYR 29 29 5795 1 . CYS 30 30 5795 1 . GLY 31 31 5795 1 . ALA 32 32 5795 1 . GLY 33 33 5795 1 . ASN 34 34 5795 1 . CYS 35 35 5795 1 . ARG 36 36 5795 1 . CYS 37 37 5795 1 . GLN 38 38 5795 1 . CYS 39 39 5795 1 . ARG 40 40 5795 1 . GLY 41 41 5795 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 5795 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $EAFP2 . 4392 organism . 'Eucommia ulmoides' 'Hardy Rubber Tree' . . Eukaryota Viridiplantae Eucommia ulmoides Oliv . . . Bark . . . . . . . . . . . . . . . . 5795 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 5795 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $EAFP2 . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5795 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 5795 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _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 GLU _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 . _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 Fri Feb 3 15:36:13 2012 ; _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 O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 5795 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 5795 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 5795 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5795 PCA C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 5795 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 5795 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 5795 PCA 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 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 5795 PCA '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5795 PCA 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 . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 5795 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 5795 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 5795 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 5795 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 5795 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 5795 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 5795 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 5795 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 5795 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 5795 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 5795 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 5795 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 5795 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 5795 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 5795 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 5795 PCA 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 . 5795 PCA 2 . SING N CD no N 2 . 5795 PCA 3 . SING N H no N 3 . 5795 PCA 4 . SING CA CB no N 4 . 5795 PCA 5 . SING CA C no N 5 . 5795 PCA 6 . SING CA HA no N 6 . 5795 PCA 7 . SING CB CG no N 7 . 5795 PCA 8 . SING CB HB2 no N 8 . 5795 PCA 9 . SING CB HB3 no N 9 . 5795 PCA 10 . SING CG CD no N 10 . 5795 PCA 11 . SING CG HG2 no N 11 . 5795 PCA 12 . SING CG HG3 no N 12 . 5795 PCA 13 . DOUB CD OE no N 13 . 5795 PCA 14 . DOUB C O no N 14 . 5795 PCA 15 . SING C OXT no N 15 . 5795 PCA 16 . SING OXT HXT no N 16 . 5795 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5795 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Eucommia Antifungal Peptide 2' . . . 1 $EAFP2 . . . 5.8 6.2 mM . . . . 5795 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5795 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Eucommia Antifungal Peptide 2' . . . 1 $EAFP2 . . . 5.8 6.2 mM . . . . 5795 2 2 H2O . . . . . . . 90 . . % . . . . 5795 2 3 D2O . . . . . . . 10 . . % . . . . 5795 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 5795 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _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 'Eucommia Antifungal Peptide 2' . . . 1 $EAFP2 . . . 5.8 6.2 mM . . . . 5795 3 2 D2O . . . . . . . 100 . . % . . . . 5795 3 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-Cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-Cond_1 _Sample_condition_list.Entry_ID 5795 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 0.1 na 5795 1 temperature 300 1 K 5795 1 stop_ save_ save_Ex-Cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-Cond_2 _Sample_condition_list.Entry_ID 5795 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.6 0.1 na 5795 2 temperature 290 1 K 5795 2 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 5795 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.105 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectra view' 5795 1 'peak assignments' 5795 1 'peak integrations.' 5795 1 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 5795 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5795 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DMX . 500 . . . 5795 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 5795 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5795 1 2 TOCSY . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5795 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5795 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5795 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1.0 internal spherical parallel 1 $entry_citation . . 1 $entry_citation 5795 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 5795 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 DQF-COSY . . . 5795 1 2 TOCSY . . . 5795 1 3 NOESY . . . 5795 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA HA H 1 3.537 0.002 . 1 . . . . . . . . 5795 1 2 . 1 1 1 1 PCA HB2 H 1 2.519 0.001 . 2 . . . . . . . . 5795 1 3 . 1 1 1 1 PCA HB3 H 1 2.070 0.005 . 2 . . . . . . . . 5795 1 4 . 1 1 1 1 PCA HG2 H 1 2.481 0.003 . 2 . . . . . . . . 5795 1 5 . 1 1 1 1 PCA H H 1 6.663 0.002 . 1 . . . . . . . . 5795 1 6 . 1 1 2 2 THR HA H 1 4.734 0.001 . 1 . . . . . . . . 5795 1 7 . 1 1 2 2 THR HB H 1 4.635 0.002 . 1 . . . . . . . . 5795 1 8 . 1 1 2 2 THR HG21 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1 9 . 1 1 2 2 THR HG22 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1 10 . 1 1 2 2 THR HG23 H 1 1.133 0.003 . 1 . . . . . . . . 5795 1 11 . 1 1 2 2 THR H H 1 8.152 0.002 . 1 . . . . . . . . 5795 1 12 . 1 1 3 3 CYS HA H 1 4.217 0.002 . 1 . . . . . . . . 5795 1 13 . 1 1 3 3 CYS HB2 H 1 2.969 0.003 . 2 . . . . . . . . 5795 1 14 . 1 1 3 3 CYS H H 1 8.522 0.002 . 1 . . . . . . . . 5795 1 15 . 1 1 4 4 ALA HA H 1 4.443 0.002 . 1 . . . . . . . . 5795 1 16 . 1 1 4 4 ALA HB1 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1 17 . 1 1 4 4 ALA HB2 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1 18 . 1 1 4 4 ALA HB3 H 1 1.399 0.002 . 1 . . . . . . . . 5795 1 19 . 1 1 4 4 ALA H H 1 7.895 0.001 . 1 . . . . . . . . 5795 1 20 . 1 1 5 5 SER HA H 1 4.310 0.001 . 1 . . . . . . . . 5795 1 21 . 1 1 5 5 SER HB2 H 1 4.033 0.001 . 2 . . . . . . . . 5795 1 22 . 1 1 5 5 SER H H 1 7.718 0.001 . 1 . . . . . . . . 5795 1 23 . 1 1 6 6 ARG HA H 1 4.648 0.002 . 1 . . . . . . . . 5795 1 24 . 1 1 6 6 ARG HB2 H 1 2.237 0.003 . 2 . . . . . . . . 5795 1 25 . 1 1 6 6 ARG HB3 H 1 1.469 0.002 . 2 . . . . . . . . 5795 1 26 . 1 1 6 6 ARG HD2 H 1 3.295 0.005 . 2 . . . . . . . . 5795 1 27 . 1 1 6 6 ARG HD3 H 1 3.211 0.001 . 2 . . . . . . . . 5795 1 28 . 1 1 6 6 ARG HE H 1 7.204 0.003 . 1 . . . . . . . . 5795 1 29 . 1 1 6 6 ARG HG2 H 1 1.618 0.003 . 2 . . . . . . . . 5795 1 30 . 1 1 6 6 ARG H H 1 7.796 0.003 . 1 . . . . . . . . 5795 1 31 . 1 1 7 7 CYS HA H 1 4.289 0.002 . 1 . . . . . . . . 5795 1 32 . 1 1 7 7 CYS HB2 H 1 3.384 0.001 . 2 . . . . . . . . 5795 1 33 . 1 1 7 7 CYS HB3 H 1 2.772 0.003 . 2 . . . . . . . . 5795 1 34 . 1 1 7 7 CYS H H 1 7.303 0.002 . 1 . . . . . . . . 5795 1 35 . 1 1 8 8 PRO HA H 1 4.495 0.002 . 1 . . . . . . . . 5795 1 36 . 1 1 8 8 PRO HB2 H 1 2.442 0.004 . 2 . . . . . . . . 5795 1 37 . 1 1 8 8 PRO HB3 H 1 2.350 0.004 . 2 . . . . . . . . 5795 1 38 . 1 1 8 8 PRO HD2 H 1 3.634 0.003 . 2 . . . . . . . . 5795 1 39 . 1 1 8 8 PRO HD3 H 1 3.541 0.000 . 2 . . . . . . . . 5795 1 40 . 1 1 8 8 PRO HG2 H 1 2.029 0.001 . 2 . . . . . . . . 5795 1 41 . 1 1 8 8 PRO HG3 H 1 1.761 0.002 . 2 . . . . . . . . 5795 1 42 . 1 1 9 9 ARG HA H 1 5.113 0.002 . 1 . . . . . . . . 5795 1 43 . 1 1 9 9 ARG HB2 H 1 1.959 0.002 . 2 . . . . . . . . 5795 1 44 . 1 1 9 9 ARG HB3 H 1 1.514 0.001 . 2 . . . . . . . . 5795 1 45 . 1 1 9 9 ARG HD2 H 1 3.205 0.002 . 2 . . . . . . . . 5795 1 46 . 1 1 9 9 ARG HE H 1 7.215 0.003 . 1 . . . . . . . . 5795 1 47 . 1 1 9 9 ARG HG2 H 1 1.461 0.000 . 2 . . . . . . . . 5795 1 48 . 1 1 9 9 ARG H H 1 8.273 0.001 . 1 . . . . . . . . 5795 1 49 . 1 1 10 10 PRO HA H 1 4.505 0.002 . 1 . . . . . . . . 5795 1 50 . 1 1 10 10 PRO HB2 H 1 2.331 0.002 . 2 . . . . . . . . 5795 1 51 . 1 1 10 10 PRO HB3 H 1 1.843 0.002 . 2 . . . . . . . . 5795 1 52 . 1 1 10 10 PRO HD2 H 1 4.073 0.002 . 2 . . . . . . . . 5795 1 53 . 1 1 10 10 PRO HD3 H 1 3.541 0.003 . 2 . . . . . . . . 5795 1 54 . 1 1 10 10 PRO HG2 H 1 2.149 0.003 . 2 . . . . . . . . 5795 1 55 . 1 1 10 10 PRO HG3 H 1 1.760 0.002 . 2 . . . . . . . . 5795 1 56 . 1 1 11 11 CYS HA H 1 5.067 0.003 . 1 . . . . . . . . 5795 1 57 . 1 1 11 11 CYS HB2 H 1 3.150 0.002 . 2 . . . . . . . . 5795 1 58 . 1 1 11 11 CYS HB3 H 1 2.574 0.003 . 2 . . . . . . . . 5795 1 59 . 1 1 11 11 CYS H H 1 9.247 0.004 . 1 . . . . . . . . 5795 1 60 . 1 1 12 12 ASN HA H 1 4.488 0.002 . 1 . . . . . . . . 5795 1 61 . 1 1 12 12 ASN HB2 H 1 2.898 0.003 . 2 . . . . . . . . 5795 1 62 . 1 1 12 12 ASN HB3 H 1 2.510 0.001 . 2 . . . . . . . . 5795 1 63 . 1 1 12 12 ASN HD21 H 1 7.579 0.000 . 2 . . . . . . . . 5795 1 64 . 1 1 12 12 ASN HD22 H 1 7.000 0.002 . 2 . . . . . . . . 5795 1 65 . 1 1 12 12 ASN H H 1 8.870 0.001 . 1 . . . . . . . . 5795 1 66 . 1 1 13 13 ALA HA H 1 3.902 0.001 . 1 . . . . . . . . 5795 1 67 . 1 1 13 13 ALA HB1 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1 68 . 1 1 13 13 ALA HB2 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1 69 . 1 1 13 13 ALA HB3 H 1 1.349 0.001 . 1 . . . . . . . . 5795 1 70 . 1 1 13 13 ALA H H 1 8.202 0.002 . 1 . . . . . . . . 5795 1 71 . 1 1 14 14 GLY HA2 H 1 4.265 0.003 . 2 . . . . . . . . 5795 1 72 . 1 1 14 14 GLY HA3 H 1 3.666 0.001 . 2 . . . . . . . . 5795 1 73 . 1 1 14 14 GLY H H 1 9.290 0.002 . 1 . . . . . . . . 5795 1 74 . 1 1 15 15 LEU HA H 1 4.605 0.001 . 1 . . . . . . . . 5795 1 75 . 1 1 15 15 LEU HB2 H 1 1.869 0.002 . 2 . . . . . . . . 5795 1 76 . 1 1 15 15 LEU HB3 H 1 1.245 0.003 . 2 . . . . . . . . 5795 1 77 . 1 1 15 15 LEU HD11 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1 78 . 1 1 15 15 LEU HD12 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1 79 . 1 1 15 15 LEU HD13 H 1 0.725 0.003 . 2 . . . . . . . . 5795 1 80 . 1 1 15 15 LEU HD21 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1 81 . 1 1 15 15 LEU HD22 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1 82 . 1 1 15 15 LEU HD23 H 1 0.604 0.003 . 2 . . . . . . . . 5795 1 83 . 1 1 15 15 LEU HG H 1 1.341 0.002 . 1 . . . . . . . . 5795 1 84 . 1 1 15 15 LEU H H 1 7.898 0.003 . 1 . . . . . . . . 5795 1 85 . 1 1 16 16 CYS HA H 1 5.187 0.001 . 1 . . . . . . . . 5795 1 86 . 1 1 16 16 CYS HB2 H 1 4.161 0.003 . 2 . . . . . . . . 5795 1 87 . 1 1 16 16 CYS HB3 H 1 2.346 0.004 . 2 . . . . . . . . 5795 1 88 . 1 1 16 16 CYS H H 1 9.003 0.002 . 1 . . . . . . . . 5795 1 89 . 1 1 17 17 CYS HA H 1 5.110 0.002 . 1 . . . . . . . . 5795 1 90 . 1 1 17 17 CYS HB2 H 1 2.950 0.004 . 2 . . . . . . . . 5795 1 91 . 1 1 17 17 CYS HB3 H 1 2.885 0.003 . 2 . . . . . . . . 5795 1 92 . 1 1 17 17 CYS H H 1 7.754 0.004 . 1 . . . . . . . . 5795 1 93 . 1 1 18 18 SER HA H 1 5.415 0.002 . 1 . . . . . . . . 5795 1 94 . 1 1 18 18 SER HB2 H 1 4.650 0.002 . 2 . . . . . . . . 5795 1 95 . 1 1 18 18 SER HB3 H 1 4.532 0.002 . 2 . . . . . . . . 5795 1 96 . 1 1 18 18 SER H H 1 9.637 0.002 . 1 . . . . . . . . 5795 1 97 . 1 1 19 19 ILE HA H 1 3.914 0.002 . 1 . . . . . . . . 5795 1 98 . 1 1 19 19 ILE HB H 1 1.717 0.003 . 1 . . . . . . . . 5795 1 99 . 1 1 19 19 ILE HD11 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1 100 . 1 1 19 19 ILE HD12 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1 101 . 1 1 19 19 ILE HD13 H 1 0.677 0.006 . 1 . . . . . . . . 5795 1 102 . 1 1 19 19 ILE HG12 H 1 0.847 0.006 . 2 . . . . . . . . 5795 1 103 . 1 1 19 19 ILE HG13 H 1 0.261 0.002 . 2 . . . . . . . . 5795 1 104 . 1 1 19 19 ILE HG21 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1 105 . 1 1 19 19 ILE HG22 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1 106 . 1 1 19 19 ILE HG23 H 1 0.598 0.002 . 1 . . . . . . . . 5795 1 107 . 1 1 19 19 ILE H H 1 8.581 0.001 . 1 . . . . . . . . 5795 1 108 . 1 1 20 20 TYR HA H 1 4.715 0.003 . 1 . . . . . . . . 5795 1 109 . 1 1 20 20 TYR HB2 H 1 3.617 0.001 . 2 . . . . . . . . 5795 1 110 . 1 1 20 20 TYR HB3 H 1 2.902 0.003 . 2 . . . . . . . . 5795 1 111 . 1 1 20 20 TYR HD1 H 1 7.216 0.002 . 1 . . . . . . . . 5795 1 112 . 1 1 20 20 TYR HE1 H 1 6.863 0.003 . 1 . . . . . . . . 5795 1 113 . 1 1 20 20 TYR H H 1 7.545 0.003 . 1 . . . . . . . . 5795 1 114 . 1 1 21 21 GLY HA2 H 1 4.252 0.003 . 2 . . . . . . . . 5795 1 115 . 1 1 21 21 GLY HA3 H 1 3.855 0.001 . 2 . . . . . . . . 5795 1 116 . 1 1 21 21 GLY H H 1 8.058 0.003 . 1 . . . . . . . . 5795 1 117 . 1 1 22 22 TYR HA H 1 4.904 0.005 . 1 . . . . . . . . 5795 1 118 . 1 1 22 22 TYR HB2 H 1 3.330 0.002 . 2 . . . . . . . . 5795 1 119 . 1 1 22 22 TYR HB3 H 1 3.040 0.000 . 2 . . . . . . . . 5795 1 120 . 1 1 22 22 TYR HD1 H 1 7.068 0.003 . 1 . . . . . . . . 5795 1 121 . 1 1 22 22 TYR HE1 H 1 6.848 0.002 . 1 . . . . . . . . 5795 1 122 . 1 1 22 22 TYR H H 1 7.542 0.003 . 1 . . . . . . . . 5795 1 123 . 1 1 23 23 CYS HA H 1 5.853 0.003 . 1 . . . . . . . . 5795 1 124 . 1 1 23 23 CYS HB2 H 1 3.016 0.006 . 2 . . . . . . . . 5795 1 125 . 1 1 23 23 CYS HB3 H 1 2.704 0.002 . 2 . . . . . . . . 5795 1 126 . 1 1 23 23 CYS H H 1 8.844 0.001 . 1 . . . . . . . . 5795 1 127 . 1 1 24 24 GLY HA2 H 1 3.589 0.003 . 2 . . . . . . . . 5795 1 128 . 1 1 24 24 GLY HA3 H 1 1.740 0.002 . 2 . . . . . . . . 5795 1 129 . 1 1 24 24 GLY H H 1 8.806 0.001 . 1 . . . . . . . . 5795 1 130 . 1 1 25 25 SER HA H 1 5.105 0.003 . 1 . . . . . . . . 5795 1 131 . 1 1 25 25 SER HB2 H 1 3.842 0.003 . 2 . . . . . . . . 5795 1 132 . 1 1 25 25 SER HB3 H 1 3.724 0.002 . 2 . . . . . . . . 5795 1 133 . 1 1 25 25 SER H H 1 8.075 0.002 . 1 . . . . . . . . 5795 1 134 . 1 1 26 26 GLY HA2 H 1 4.589 0.003 . 2 . . . . . . . . 5795 1 135 . 1 1 26 26 GLY HA3 H 1 3.899 0.002 . 2 . . . . . . . . 5795 1 136 . 1 1 26 26 GLY H H 1 8.192 0.002 . 1 . . . . . . . . 5795 1 137 . 1 1 27 27 ALA HA H 1 3.984 0.003 . 1 . . . . . . . . 5795 1 138 . 1 1 27 27 ALA HB1 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1 139 . 1 1 27 27 ALA HB2 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1 140 . 1 1 27 27 ALA HB3 H 1 1.470 0.003 . 1 . . . . . . . . 5795 1 141 . 1 1 27 27 ALA H H 1 8.814 0.002 . 1 . . . . . . . . 5795 1 142 . 1 1 28 28 ALA HA H 1 4.017 0.002 . 1 . . . . . . . . 5795 1 143 . 1 1 28 28 ALA HB1 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1 144 . 1 1 28 28 ALA HB2 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1 145 . 1 1 28 28 ALA HB3 H 1 1.227 0.002 . 1 . . . . . . . . 5795 1 146 . 1 1 28 28 ALA H H 1 8.717 0.001 . 1 . . . . . . . . 5795 1 147 . 1 1 29 29 TYR HA H 1 4.273 0.003 . 1 . . . . . . . . 5795 1 148 . 1 1 29 29 TYR HB2 H 1 2.945 0.004 . 2 . . . . . . . . 5795 1 149 . 1 1 29 29 TYR HB3 H 1 2.650 0.003 . 2 . . . . . . . . 5795 1 150 . 1 1 29 29 TYR HD1 H 1 7.167 0.002 . 1 . . . . . . . . 5795 1 151 . 1 1 29 29 TYR HE1 H 1 6.756 0.003 . 1 . . . . . . . . 5795 1 152 . 1 1 29 29 TYR H H 1 7.486 0.004 . 1 . . . . . . . . 5795 1 153 . 1 1 30 30 CYS HA H 1 4.671 0.001 . 1 . . . . . . . . 5795 1 154 . 1 1 30 30 CYS HB2 H 1 3.361 0.003 . 2 . . . . . . . . 5795 1 155 . 1 1 30 30 CYS HB3 H 1 2.705 0.001 . 2 . . . . . . . . 5795 1 156 . 1 1 30 30 CYS H H 1 8.188 0.003 . 1 . . . . . . . . 5795 1 157 . 1 1 31 31 GLY HA2 H 1 4.088 0.001 . 2 . . . . . . . . 5795 1 158 . 1 1 31 31 GLY HA3 H 1 3.969 0.002 . 2 . . . . . . . . 5795 1 159 . 1 1 31 31 GLY H H 1 8.160 0.002 . 1 . . . . . . . . 5795 1 160 . 1 1 32 32 ALA HA H 1 4.150 0.002 . 1 . . . . . . . . 5795 1 161 . 1 1 32 32 ALA HB1 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1 162 . 1 1 32 32 ALA HB2 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1 163 . 1 1 32 32 ALA HB3 H 1 1.406 0.002 . 1 . . . . . . . . 5795 1 164 . 1 1 32 32 ALA H H 1 8.510 0.002 . 1 . . . . . . . . 5795 1 165 . 1 1 33 33 GLY HA2 H 1 4.203 0.002 . 2 . . . . . . . . 5795 1 166 . 1 1 33 33 GLY HA3 H 1 3.661 0.002 . 2 . . . . . . . . 5795 1 167 . 1 1 33 33 GLY H H 1 8.784 0.002 . 1 . . . . . . . . 5795 1 168 . 1 1 34 34 ASN HA H 1 4.867 0.001 . 1 . . . . . . . . 5795 1 169 . 1 1 34 34 ASN HB2 H 1 2.942 0.001 . 2 . . . . . . . . 5795 1 170 . 1 1 34 34 ASN HB3 H 1 2.333 0.002 . 2 . . . . . . . . 5795 1 171 . 1 1 34 34 ASN HD21 H 1 7.279 0.001 . 2 . . . . . . . . 5795 1 172 . 1 1 34 34 ASN HD22 H 1 6.803 0.001 . 2 . . . . . . . . 5795 1 173 . 1 1 34 34 ASN H H 1 7.841 0.002 . 1 . . . . . . . . 5795 1 174 . 1 1 35 35 CYS HA H 1 4.651 0.004 . 1 . . . . . . . . 5795 1 175 . 1 1 35 35 CYS HB2 H 1 3.393 0.001 . 2 . . . . . . . . 5795 1 176 . 1 1 35 35 CYS HB3 H 1 2.680 0.003 . 2 . . . . . . . . 5795 1 177 . 1 1 35 35 CYS H H 1 7.532 0.002 . 1 . . . . . . . . 5795 1 178 . 1 1 36 36 ARG HA H 1 4.407 0.003 . 1 . . . . . . . . 5795 1 179 . 1 1 36 36 ARG HB2 H 1 1.898 0.003 . 2 . . . . . . . . 5795 1 180 . 1 1 36 36 ARG HB3 H 1 1.424 0.003 . 2 . . . . . . . . 5795 1 181 . 1 1 36 36 ARG HD2 H 1 3.324 0.002 . 2 . . . . . . . . 5795 1 182 . 1 1 36 36 ARG HD3 H 1 3.269 0.000 . 2 . . . . . . . . 5795 1 183 . 1 1 36 36 ARG HE H 1 7.409 0.002 . 1 . . . . . . . . 5795 1 184 . 1 1 36 36 ARG HG2 H 1 1.703 0.003 . 2 . . . . . . . . 5795 1 185 . 1 1 36 36 ARG HG3 H 1 1.564 0.002 . 2 . . . . . . . . 5795 1 186 . 1 1 36 36 ARG H H 1 10.191 0.003 . 1 . . . . . . . . 5795 1 187 . 1 1 37 37 CYS HA H 1 4.850 0.000 . 1 . . . . . . . . 5795 1 188 . 1 1 37 37 CYS HB2 H 1 4.163 0.004 . 2 . . . . . . . . 5795 1 189 . 1 1 37 37 CYS HB3 H 1 3.309 0.001 . 2 . . . . . . . . 5795 1 190 . 1 1 37 37 CYS H H 1 8.188 0.002 . 1 . . . . . . . . 5795 1 191 . 1 1 38 38 GLN HA H 1 4.038 0.003 . 1 . . . . . . . . 5795 1 192 . 1 1 38 38 GLN HB2 H 1 2.520 0.001 . 2 . . . . . . . . 5795 1 193 . 1 1 38 38 GLN HB3 H 1 2.177 0.004 . 2 . . . . . . . . 5795 1 194 . 1 1 38 38 GLN HE21 H 1 6.587 0.000 . 2 . . . . . . . . 5795 1 195 . 1 1 38 38 GLN HE22 H 1 6.034 0.002 . 2 . . . . . . . . 5795 1 196 . 1 1 38 38 GLN HG2 H 1 3.168 0.003 . 2 . . . . . . . . 5795 1 197 . 1 1 38 38 GLN H H 1 9.048 0.002 . 1 . . . . . . . . 5795 1 198 . 1 1 39 39 CYS HA H 1 4.924 0.005 . 1 . . . . . . . . 5795 1 199 . 1 1 39 39 CYS HB2 H 1 3.581 0.004 . 2 . . . . . . . . 5795 1 200 . 1 1 39 39 CYS HB3 H 1 2.717 0.003 . 2 . . . . . . . . 5795 1 201 . 1 1 39 39 CYS H H 1 7.975 0.001 . 1 . . . . . . . . 5795 1 202 . 1 1 40 40 ARG HA H 1 4.540 0.002 . 1 . . . . . . . . 5795 1 203 . 1 1 40 40 ARG HB2 H 1 2.035 0.005 . 2 . . . . . . . . 5795 1 204 . 1 1 40 40 ARG HB3 H 1 1.734 0.002 . 2 . . . . . . . . 5795 1 205 . 1 1 40 40 ARG HD2 H 1 3.209 0.001 . 2 . . . . . . . . 5795 1 206 . 1 1 40 40 ARG HE H 1 7.198 0.003 . 1 . . . . . . . . 5795 1 207 . 1 1 40 40 ARG HG2 H 1 1.622 0.001 . 2 . . . . . . . . 5795 1 208 . 1 1 40 40 ARG H H 1 8.269 0.003 . 1 . . . . . . . . 5795 1 209 . 1 1 41 41 GLY HA2 H 1 3.955 0.002 . 2 . . . . . . . . 5795 1 210 . 1 1 41 41 GLY H H 1 8.080 0.003 . 1 . . . . . . . . 5795 1 stop_ save_ save_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_2 _Assigned_chem_shift_list.Entry_ID 5795 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-Cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 2 $sample_2 . 5795 2 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA HA H 1 3.509 0.003 . 1 . . . . . . . . 5795 2 2 . 1 1 1 1 PCA HB2 H 1 2.521 0.000 . 2 . . . . . . . . 5795 2 3 . 1 1 1 1 PCA HB3 H 1 2.065 0.003 . 2 . . . . . . . . 5795 2 4 . 1 1 1 1 PCA HG2 H 1 2.496 0.003 . 2 . . . . . . . . 5795 2 5 . 1 1 1 1 PCA H H 1 6.625 0.001 . 1 . . . . . . . . 5795 2 6 . 1 1 2 2 THR HA H 1 4.742 0.002 . 1 . . . . . . . . 5795 2 7 . 1 1 2 2 THR HB H 1 4.650 0.002 . 1 . . . . . . . . 5795 2 8 . 1 1 2 2 THR HG21 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2 9 . 1 1 2 2 THR HG22 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2 10 . 1 1 2 2 THR HG23 H 1 1.132 0.002 . 1 . . . . . . . . 5795 2 11 . 1 1 2 2 THR H H 1 8.227 0.002 . 1 . . . . . . . . 5795 2 12 . 1 1 3 3 CYS HA H 1 4.211 0.003 . 1 . . . . . . . . 5795 2 13 . 1 1 3 3 CYS HB2 H 1 2.970 0.003 . 2 . . . . . . . . 5795 2 14 . 1 1 3 3 CYS H H 1 8.530 0.001 . 1 . . . . . . . . 5795 2 15 . 1 1 4 4 ALA HA H 1 4.455 0.004 . 1 . . . . . . . . 5795 2 16 . 1 1 4 4 ALA HB1 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2 17 . 1 1 4 4 ALA HB2 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2 18 . 1 1 4 4 ALA HB3 H 1 1.407 0.002 . 1 . . . . . . . . 5795 2 19 . 1 1 4 4 ALA H H 1 7.948 0.002 . 1 . . . . . . . . 5795 2 20 . 1 1 5 5 SER HA H 1 4.311 0.001 . 1 . . . . . . . . 5795 2 21 . 1 1 5 5 SER HB2 H 1 4.038 0.003 . 2 . . . . . . . . 5795 2 22 . 1 1 5 5 SER H H 1 7.751 0.003 . 1 . . . . . . . . 5795 2 23 . 1 1 6 6 ARG HA H 1 4.653 0.001 . 1 . . . . . . . . 5795 2 24 . 1 1 6 6 ARG HB2 H 1 2.239 0.002 . 2 . . . . . . . . 5795 2 25 . 1 1 6 6 ARG HB3 H 1 1.466 0.003 . 2 . . . . . . . . 5795 2 26 . 1 1 6 6 ARG HD2 H 1 3.306 0.004 . 2 . . . . . . . . 5795 2 27 . 1 1 6 6 ARG HD3 H 1 3.201 0.000 . 2 . . . . . . . . 5795 2 28 . 1 1 6 6 ARG HE H 1 7.244 0.001 . 1 . . . . . . . . 5795 2 29 . 1 1 6 6 ARG HG2 H 1 1.621 0.002 . 2 . . . . . . . . 5795 2 30 . 1 1 6 6 ARG H H 1 7.821 0.002 . 1 . . . . . . . . 5795 2 31 . 1 1 7 7 CYS HA H 1 4.289 0.002 . 1 . . . . . . . . 5795 2 32 . 1 1 7 7 CYS HB2 H 1 3.412 0.003 . 2 . . . . . . . . 5795 2 33 . 1 1 7 7 CYS HB3 H 1 2.762 0.001 . 2 . . . . . . . . 5795 2 34 . 1 1 7 7 CYS H H 1 7.322 0.002 . 1 . . . . . . . . 5795 2 35 . 1 1 8 8 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . 5795 2 36 . 1 1 8 8 PRO HB2 H 1 2.451 0.000 . 2 . . . . . . . . 5795 2 37 . 1 1 8 8 PRO HB3 H 1 2.351 0.001 . 2 . . . . . . . . 5795 2 38 . 1 1 8 8 PRO HD2 H 1 3.648 0.002 . 2 . . . . . . . . 5795 2 39 . 1 1 8 8 PRO HD3 H 1 3.511 0.000 . 2 . . . . . . . . 5795 2 40 . 1 1 8 8 PRO HG2 H 1 2.033 0.001 . 2 . . . . . . . . 5795 2 41 . 1 1 8 8 PRO HG3 H 1 1.759 0.001 . 2 . . . . . . . . 5795 2 42 . 1 1 9 9 ARG HA H 1 5.130 0.003 . 1 . . . . . . . . 5795 2 43 . 1 1 9 9 ARG HB2 H 1 1.959 0.002 . 2 . . . . . . . . 5795 2 44 . 1 1 9 9 ARG HB3 H 1 1.508 0.001 . 2 . . . . . . . . 5795 2 45 . 1 1 9 9 ARG HD2 H 1 3.201 0.001 . 2 . . . . . . . . 5795 2 46 . 1 1 9 9 ARG HE H 1 7.243 0.001 . 1 . . . . . . . . 5795 2 47 . 1 1 9 9 ARG HG2 H 1 1.464 0.001 . 2 . . . . . . . . 5795 2 48 . 1 1 9 9 ARG H H 1 8.330 0.001 . 1 . . . . . . . . 5795 2 49 . 1 1 10 10 PRO HA H 1 4.514 0.004 . 1 . . . . . . . . 5795 2 50 . 1 1 10 10 PRO HB2 H 1 2.339 0.003 . 2 . . . . . . . . 5795 2 51 . 1 1 10 10 PRO HB3 H 1 1.845 0.003 . 2 . . . . . . . . 5795 2 52 . 1 1 10 10 PRO HD2 H 1 4.083 0.002 . 2 . . . . . . . . 5795 2 53 . 1 1 10 10 PRO HD3 H 1 3.550 0.003 . 2 . . . . . . . . 5795 2 54 . 1 1 10 10 PRO HG2 H 1 2.154 0.003 . 2 . . . . . . . . 5795 2 55 . 1 1 10 10 PRO HG3 H 1 1.758 0.003 . 2 . . . . . . . . 5795 2 56 . 1 1 11 11 CYS HA H 1 5.078 0.003 . 1 . . . . . . . . 5795 2 57 . 1 1 11 11 CYS HB2 H 1 3.153 0.003 . 2 . . . . . . . . 5795 2 58 . 1 1 11 11 CYS HB3 H 1 2.567 0.003 . 2 . . . . . . . . 5795 2 59 . 1 1 11 11 CYS H H 1 9.318 0.002 . 1 . . . . . . . . 5795 2 60 . 1 1 12 12 ASN HA H 1 4.482 0.002 . 1 . . . . . . . . 5795 2 61 . 1 1 12 12 ASN HB2 H 1 2.908 0.001 . 2 . . . . . . . . 5795 2 62 . 1 1 12 12 ASN HB3 H 1 2.504 0.002 . 2 . . . . . . . . 5795 2 63 . 1 1 12 12 ASN HD21 H 1 7.629 0.002 . 2 . . . . . . . . 5795 2 64 . 1 1 12 12 ASN HD22 H 1 7.051 0.003 . 2 . . . . . . . . 5795 2 65 . 1 1 12 12 ASN H H 1 8.968 0.002 . 1 . . . . . . . . 5795 2 66 . 1 1 13 13 ALA HA H 1 3.903 0.001 . 1 . . . . . . . . 5795 2 67 . 1 1 13 13 ALA HB1 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2 68 . 1 1 13 13 ALA HB2 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2 69 . 1 1 13 13 ALA HB3 H 1 1.351 0.001 . 1 . . . . . . . . 5795 2 70 . 1 1 13 13 ALA H H 1 8.271 0.000 . 1 . . . . . . . . 5795 2 71 . 1 1 14 14 GLY HA2 H 1 4.270 0.003 . 2 . . . . . . . . 5795 2 72 . 1 1 14 14 GLY HA3 H 1 3.680 0.002 . 2 . . . . . . . . 5795 2 73 . 1 1 14 14 GLY H H 1 9.421 0.001 . 1 . . . . . . . . 5795 2 74 . 1 1 15 15 LEU HA H 1 4.608 0.003 . 1 . . . . . . . . 5795 2 75 . 1 1 15 15 LEU HB2 H 1 1.878 0.002 . 2 . . . . . . . . 5795 2 76 . 1 1 15 15 LEU HB3 H 1 1.240 0.004 . 2 . . . . . . . . 5795 2 77 . 1 1 15 15 LEU HD11 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2 78 . 1 1 15 15 LEU HD12 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2 79 . 1 1 15 15 LEU HD13 H 1 0.727 0.004 . 2 . . . . . . . . 5795 2 80 . 1 1 15 15 LEU HD21 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2 81 . 1 1 15 15 LEU HD22 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2 82 . 1 1 15 15 LEU HD23 H 1 0.602 0.003 . 2 . . . . . . . . 5795 2 83 . 1 1 15 15 LEU HG H 1 1.340 0.002 . 1 . . . . . . . . 5795 2 84 . 1 1 15 15 LEU H H 1 7.943 0.003 . 1 . . . . . . . . 5795 2 85 . 1 1 16 16 CYS HA H 1 5.182 0.003 . 1 . . . . . . . . 5795 2 86 . 1 1 16 16 CYS HB2 H 1 4.160 0.002 . 2 . . . . . . . . 5795 2 87 . 1 1 16 16 CYS HB3 H 1 2.344 0.002 . 2 . . . . . . . . 5795 2 88 . 1 1 16 16 CYS H H 1 9.020 0.002 . 1 . . . . . . . . 5795 2 89 . 1 1 17 17 CYS HA H 1 5.112 0.002 . 1 . . . . . . . . 5795 2 90 . 1 1 17 17 CYS HB2 H 1 2.954 0.002 . 2 . . . . . . . . 5795 2 91 . 1 1 17 17 CYS HB3 H 1 2.885 0.002 . 2 . . . . . . . . 5795 2 92 . 1 1 17 17 CYS H H 1 7.780 0.003 . 1 . . . . . . . . 5795 2 93 . 1 1 18 18 SER HA H 1 5.427 0.003 . 1 . . . . . . . . 5795 2 94 . 1 1 18 18 SER HB2 H 1 4.664 0.004 . 2 . . . . . . . . 5795 2 95 . 1 1 18 18 SER HB3 H 1 4.545 0.004 . 2 . . . . . . . . 5795 2 96 . 1 1 18 18 SER H H 1 9.706 0.002 . 1 . . . . . . . . 5795 2 97 . 1 1 19 19 ILE HA H 1 3.926 0.001 . 1 . . . . . . . . 5795 2 98 . 1 1 19 19 ILE HB H 1 1.722 0.001 . 1 . . . . . . . . 5795 2 99 . 1 1 19 19 ILE HD11 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2 100 . 1 1 19 19 ILE HD12 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2 101 . 1 1 19 19 ILE HD13 H 1 0.677 0.003 . 1 . . . . . . . . 5795 2 102 . 1 1 19 19 ILE HG12 H 1 0.836 0.002 . 2 . . . . . . . . 5795 2 103 . 1 1 19 19 ILE HG13 H 1 0.217 0.002 . 2 . . . . . . . . 5795 2 104 . 1 1 19 19 ILE HG21 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2 105 . 1 1 19 19 ILE HG22 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2 106 . 1 1 19 19 ILE HG23 H 1 0.595 0.002 . 1 . . . . . . . . 5795 2 107 . 1 1 19 19 ILE H H 1 8.593 0.001 . 1 . . . . . . . . 5795 2 108 . 1 1 20 20 TYR HA H 1 4.727 0.002 . 1 . . . . . . . . 5795 2 109 . 1 1 20 20 TYR HB2 H 1 3.631 0.003 . 2 . . . . . . . . 5795 2 110 . 1 1 20 20 TYR HB3 H 1 2.912 0.003 . 2 . . . . . . . . 5795 2 111 . 1 1 20 20 TYR HD1 H 1 7.217 0.001 . 1 . . . . . . . . 5795 2 112 . 1 1 20 20 TYR HE1 H 1 6.868 0.002 . 1 . . . . . . . . 5795 2 113 . 1 1 20 20 TYR H H 1 7.587 0.001 . 1 . . . . . . . . 5795 2 114 . 1 1 21 21 GLY HA2 H 1 4.257 0.002 . 2 . . . . . . . . 5795 2 115 . 1 1 21 21 GLY HA3 H 1 3.860 0.002 . 2 . . . . . . . . 5795 2 116 . 1 1 21 21 GLY H H 1 8.076 0.002 . 1 . . . . . . . . 5795 2 117 . 1 1 22 22 TYR HB2 H 1 3.330 0.002 . 2 . . . . . . . . 5795 2 118 . 1 1 22 22 TYR HB3 H 1 3.065 0.001 . 2 . . . . . . . . 5795 2 119 . 1 1 22 22 TYR HD1 H 1 7.067 0.002 . 1 . . . . . . . . 5795 2 120 . 1 1 22 22 TYR HE1 H 1 6.842 0.001 . 1 . . . . . . . . 5795 2 121 . 1 1 22 22 TYR H H 1 7.586 0.002 . 1 . . . . . . . . 5795 2 122 . 1 1 23 23 CYS HA H 1 5.862 0.002 . 1 . . . . . . . . 5795 2 123 . 1 1 23 23 CYS HB2 H 1 3.002 0.006 . 2 . . . . . . . . 5795 2 124 . 1 1 23 23 CYS HB3 H 1 2.701 0.004 . 2 . . . . . . . . 5795 2 125 . 1 1 23 23 CYS H H 1 8.873 0.003 . 1 . . . . . . . . 5795 2 126 . 1 1 24 24 GLY HA2 H 1 3.581 0.004 . 2 . . . . . . . . 5795 2 127 . 1 1 24 24 GLY HA3 H 1 1.717 0.002 . 2 . . . . . . . . 5795 2 128 . 1 1 24 24 GLY H H 1 8.837 0.002 . 1 . . . . . . . . 5795 2 129 . 1 1 25 25 SER HA H 1 5.107 0.003 . 1 . . . . . . . . 5795 2 130 . 1 1 25 25 SER HB2 H 1 3.845 0.003 . 2 . . . . . . . . 5795 2 131 . 1 1 25 25 SER HB3 H 1 3.723 0.003 . 2 . . . . . . . . 5795 2 132 . 1 1 25 25 SER H H 1 8.128 0.002 . 1 . . . . . . . . 5795 2 133 . 1 1 26 26 GLY HA2 H 1 4.583 0.001 . 2 . . . . . . . . 5795 2 134 . 1 1 26 26 GLY HA3 H 1 3.895 0.001 . 2 . . . . . . . . 5795 2 135 . 1 1 26 26 GLY H H 1 8.281 0.002 . 1 . . . . . . . . 5795 2 136 . 1 1 27 27 ALA HA H 1 3.993 0.003 . 1 . . . . . . . . 5795 2 137 . 1 1 27 27 ALA HB1 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2 138 . 1 1 27 27 ALA HB2 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2 139 . 1 1 27 27 ALA HB3 H 1 1.470 0.002 . 1 . . . . . . . . 5795 2 140 . 1 1 27 27 ALA H H 1 8.869 0.001 . 1 . . . . . . . . 5795 2 141 . 1 1 28 28 ALA HA H 1 4.021 0.004 . 1 . . . . . . . . 5795 2 142 . 1 1 28 28 ALA HB1 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2 143 . 1 1 28 28 ALA HB2 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2 144 . 1 1 28 28 ALA HB3 H 1 1.231 0.001 . 1 . . . . . . . . 5795 2 145 . 1 1 28 28 ALA H H 1 8.770 0.004 . 1 . . . . . . . . 5795 2 146 . 1 1 29 29 TYR HA H 1 4.270 0.000 . 1 . . . . . . . . 5795 2 147 . 1 1 29 29 TYR HB2 H 1 2.956 0.001 . 2 . . . . . . . . 5795 2 148 . 1 1 29 29 TYR HB3 H 1 2.668 0.003 . 2 . . . . . . . . 5795 2 149 . 1 1 29 29 TYR HD1 H 1 7.180 0.002 . 1 . . . . . . . . 5795 2 150 . 1 1 29 29 TYR HE1 H 1 6.757 0.003 . 1 . . . . . . . . 5795 2 151 . 1 1 29 29 TYR H H 1 7.511 0.001 . 1 . . . . . . . . 5795 2 152 . 1 1 30 30 CYS HA H 1 4.668 0.001 . 1 . . . . . . . . 5795 2 153 . 1 1 30 30 CYS HB2 H 1 3.358 0.003 . 2 . . . . . . . . 5795 2 154 . 1 1 30 30 CYS HB3 H 1 2.702 0.001 . 2 . . . . . . . . 5795 2 155 . 1 1 30 30 CYS H H 1 8.211 0.002 . 1 . . . . . . . . 5795 2 156 . 1 1 31 31 GLY HA2 H 1 4.088 0.000 . 2 . . . . . . . . 5795 2 157 . 1 1 31 31 GLY HA3 H 1 3.971 0.000 . 2 . . . . . . . . 5795 2 158 . 1 1 31 31 GLY H H 1 8.197 0.001 . 1 . . . . . . . . 5795 2 159 . 1 1 32 32 ALA HA H 1 4.155 0.004 . 1 . . . . . . . . 5795 2 160 . 1 1 32 32 ALA HB1 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2 161 . 1 1 32 32 ALA HB2 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2 162 . 1 1 32 32 ALA HB3 H 1 1.406 0.001 . 1 . . . . . . . . 5795 2 163 . 1 1 32 32 ALA H H 1 8.581 0.001 . 1 . . . . . . . . 5795 2 164 . 1 1 33 33 GLY HA2 H 1 4.201 0.003 . 2 . . . . . . . . 5795 2 165 . 1 1 33 33 GLY HA3 H 1 3.662 0.003 . 2 . . . . . . . . 5795 2 166 . 1 1 33 33 GLY H H 1 8.830 0.002 . 1 . . . . . . . . 5795 2 167 . 1 1 34 34 ASN HA H 1 4.839 0.000 . 1 . . . . . . . . 5795 2 168 . 1 1 34 34 ASN HB2 H 1 2.956 0.001 . 2 . . . . . . . . 5795 2 169 . 1 1 34 34 ASN HB3 H 1 2.339 0.001 . 2 . . . . . . . . 5795 2 170 . 1 1 34 34 ASN HD21 H 1 7.323 0.001 . 2 . . . . . . . . 5795 2 171 . 1 1 34 34 ASN HD22 H 1 6.830 0.002 . 2 . . . . . . . . 5795 2 172 . 1 1 34 34 ASN H H 1 7.870 0.002 . 1 . . . . . . . . 5795 2 173 . 1 1 35 35 CYS HA H 1 4.654 0.001 . 1 . . . . . . . . 5795 2 174 . 1 1 35 35 CYS HB2 H 1 3.398 0.001 . 2 . . . . . . . . 5795 2 175 . 1 1 35 35 CYS HB3 H 1 2.678 0.003 . 2 . . . . . . . . 5795 2 176 . 1 1 35 35 CYS H H 1 7.542 0.002 . 1 . . . . . . . . 5795 2 177 . 1 1 36 36 ARG HA H 1 4.407 0.002 . 1 . . . . . . . . 5795 2 178 . 1 1 36 36 ARG HB2 H 1 1.903 0.002 . 2 . . . . . . . . 5795 2 179 . 1 1 36 36 ARG HB3 H 1 1.419 0.003 . 2 . . . . . . . . 5795 2 180 . 1 1 36 36 ARG HD2 H 1 3.329 0.000 . 2 . . . . . . . . 5795 2 181 . 1 1 36 36 ARG HD3 H 1 3.274 0.001 . 2 . . . . . . . . 5795 2 182 . 1 1 36 36 ARG HE H 1 7.469 0.002 . 1 . . . . . . . . 5795 2 183 . 1 1 36 36 ARG HG2 H 1 1.718 0.001 . 2 . . . . . . . . 5795 2 184 . 1 1 36 36 ARG HG3 H 1 1.566 0.004 . 2 . . . . . . . . 5795 2 185 . 1 1 36 36 ARG H H 1 10.236 0.004 . 1 . . . . . . . . 5795 2 186 . 1 1 37 37 CYS HA H 1 4.839 0.000 . 1 . . . . . . . . 5795 2 187 . 1 1 37 37 CYS HB2 H 1 4.180 0.003 . 2 . . . . . . . . 5795 2 188 . 1 1 37 37 CYS HB3 H 1 3.312 0.002 . 2 . . . . . . . . 5795 2 189 . 1 1 37 37 CYS H H 1 8.213 0.002 . 1 . . . . . . . . 5795 2 190 . 1 1 38 38 GLN HA H 1 4.062 0.002 . 1 . . . . . . . . 5795 2 191 . 1 1 38 38 GLN HB2 H 1 2.504 0.002 . 2 . . . . . . . . 5795 2 192 . 1 1 38 38 GLN HB3 H 1 2.182 0.004 . 2 . . . . . . . . 5795 2 193 . 1 1 38 38 GLN HE21 H 1 6.553 0.002 . 2 . . . . . . . . 5795 2 194 . 1 1 38 38 GLN HE22 H 1 6.042 0.002 . 2 . . . . . . . . 5795 2 195 . 1 1 38 38 GLN HG2 H 1 3.196 0.004 . 2 . . . . . . . . 5795 2 196 . 1 1 38 38 GLN H H 1 9.106 0.001 . 1 . . . . . . . . 5795 2 197 . 1 1 39 39 CYS HA H 1 4.923 0.000 . 1 . . . . . . . . 5795 2 198 . 1 1 39 39 CYS HB2 H 1 3.592 0.003 . 2 . . . . . . . . 5795 2 199 . 1 1 39 39 CYS HB3 H 1 2.716 0.002 . 2 . . . . . . . . 5795 2 200 . 1 1 39 39 CYS H H 1 8.058 0.002 . 1 . . . . . . . . 5795 2 201 . 1 1 40 40 ARG HA H 1 4.549 0.002 . 1 . . . . . . . . 5795 2 202 . 1 1 40 40 ARG HB2 H 1 2.061 0.003 . 2 . . . . . . . . 5795 2 203 . 1 1 40 40 ARG HB3 H 1 1.728 0.004 . 2 . . . . . . . . 5795 2 204 . 1 1 40 40 ARG HD2 H 1 3.208 0.002 . 2 . . . . . . . . 5795 2 205 . 1 1 40 40 ARG HE H 1 7.233 0.002 . 1 . . . . . . . . 5795 2 206 . 1 1 40 40 ARG HG2 H 1 1.610 0.009 . 2 . . . . . . . . 5795 2 207 . 1 1 40 40 ARG H H 1 8.396 0.002 . 1 . . . . . . . . 5795 2 208 . 1 1 41 41 GLY HA2 H 1 3.941 0.004 . 2 . . . . . . . . 5795 2 209 . 1 1 41 41 GLY H H 1 8.080 0.004 . 1 . . . . . . . . 5795 2 stop_ save_ save_shift_set_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_3 _Assigned_chem_shift_list.Entry_ID 5795 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-Cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 . . 3 $sample_3 . 5795 3 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.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PCA HA H 1 3.524 0.001 . 1 . . . . . . . . 5795 3 2 . 1 1 1 1 PCA HB2 H 1 2.519 0.001 . 2 . . . . . . . . 5795 3 3 . 1 1 1 1 PCA HB3 H 1 2.062 0.005 . 2 . . . . . . . . 5795 3 4 . 1 1 1 1 PCA HG2 H 1 2.485 0.001 . 2 . . . . . . . . 5795 3 5 . 1 1 2 2 THR HA H 1 4.736 0.001 . 1 . . . . . . . . 5795 3 6 . 1 1 2 2 THR HB H 1 4.639 0.002 . 1 . . . . . . . . 5795 3 7 . 1 1 2 2 THR HG21 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3 8 . 1 1 2 2 THR HG22 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3 9 . 1 1 2 2 THR HG23 H 1 1.133 0.001 . 1 . . . . . . . . 5795 3 10 . 1 1 3 3 CYS HA H 1 4.216 0.001 . 1 . . . . . . . . 5795 3 11 . 1 1 3 3 CYS HB2 H 1 2.970 0.002 . 2 . . . . . . . . 5795 3 12 . 1 1 4 4 ALA HA H 1 4.443 0.003 . 1 . . . . . . . . 5795 3 13 . 1 1 4 4 ALA HB1 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3 14 . 1 1 4 4 ALA HB2 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3 15 . 1 1 4 4 ALA HB3 H 1 1.404 0.003 . 1 . . . . . . . . 5795 3 16 . 1 1 4 4 ALA H H 1 7.896 0.001 . 1 . . . . . . . . 5795 3 17 . 1 1 5 5 SER HA H 1 4.312 0.002 . 1 . . . . . . . . 5795 3 18 . 1 1 5 5 SER HB2 H 1 4.030 0.002 . 2 . . . . . . . . 5795 3 19 . 1 1 6 6 ARG HA H 1 4.652 0.002 . 1 . . . . . . . . 5795 3 20 . 1 1 6 6 ARG HB2 H 1 2.243 0.002 . 2 . . . . . . . . 5795 3 21 . 1 1 6 6 ARG HB3 H 1 1.475 0.003 . 2 . . . . . . . . 5795 3 22 . 1 1 6 6 ARG HD2 H 1 3.293 0.003 . 2 . . . . . . . . 5795 3 23 . 1 1 6 6 ARG HD3 H 1 3.216 0.005 . 2 . . . . . . . . 5795 3 24 . 1 1 6 6 ARG HG2 H 1 1.618 0.003 . 2 . . . . . . . . 5795 3 25 . 1 1 6 6 ARG H H 1 7.814 0.002 . 1 . . . . . . . . 5795 3 26 . 1 1 7 7 CYS HA H 1 4.298 0.002 . 1 . . . . . . . . 5795 3 27 . 1 1 7 7 CYS HB2 H 1 3.400 0.002 . 2 . . . . . . . . 5795 3 28 . 1 1 7 7 CYS HB3 H 1 2.771 0.004 . 2 . . . . . . . . 5795 3 29 . 1 1 7 7 CYS H H 1 7.303 0.000 . 1 . . . . . . . . 5795 3 30 . 1 1 8 8 PRO HA H 1 4.504 0.003 . 1 . . . . . . . . 5795 3 31 . 1 1 8 8 PRO HB2 H 1 2.451 0.002 . 2 . . . . . . . . 5795 3 32 . 1 1 8 8 PRO HB3 H 1 2.348 0.003 . 2 . . . . . . . . 5795 3 33 . 1 1 8 8 PRO HD2 H 1 3.644 0.003 . 2 . . . . . . . . 5795 3 34 . 1 1 8 8 PRO HD3 H 1 3.531 0.007 . 2 . . . . . . . . 5795 3 35 . 1 1 8 8 PRO HG2 H 1 2.030 0.001 . 2 . . . . . . . . 5795 3 36 . 1 1 8 8 PRO HG3 H 1 1.760 0.004 . 2 . . . . . . . . 5795 3 37 . 1 1 9 9 ARG HA H 1 5.133 0.002 . 1 . . . . . . . . 5795 3 38 . 1 1 9 9 ARG HB2 H 1 1.947 0.003 . 2 . . . . . . . . 5795 3 39 . 1 1 9 9 ARG HB3 H 1 1.525 0.000 . 2 . . . . . . . . 5795 3 40 . 1 1 9 9 ARG HD2 H 1 3.200 0.005 . 2 . . . . . . . . 5795 3 41 . 1 1 9 9 ARG HG2 H 1 1.444 0.000 . 2 . . . . . . . . 5795 3 42 . 1 1 10 10 PRO HA H 1 4.512 0.002 . 1 . . . . . . . . 5795 3 43 . 1 1 10 10 PRO HB2 H 1 2.342 0.003 . 2 . . . . . . . . 5795 3 44 . 1 1 10 10 PRO HB3 H 1 1.848 0.001 . 2 . . . . . . . . 5795 3 45 . 1 1 10 10 PRO HD2 H 1 4.104 0.003 . 2 . . . . . . . . 5795 3 46 . 1 1 10 10 PRO HD3 H 1 3.550 0.002 . 2 . . . . . . . . 5795 3 47 . 1 1 10 10 PRO HG2 H 1 2.162 0.003 . 2 . . . . . . . . 5795 3 48 . 1 1 10 10 PRO HG3 H 1 1.773 0.002 . 2 . . . . . . . . 5795 3 49 . 1 1 11 11 CYS HA H 1 5.067 0.002 . 1 . . . . . . . . 5795 3 50 . 1 1 11 11 CYS HB2 H 1 3.148 0.002 . 2 . . . . . . . . 5795 3 51 . 1 1 11 11 CYS HB3 H 1 2.591 0.003 . 2 . . . . . . . . 5795 3 52 . 1 1 11 11 CYS H H 1 9.330 0.002 . 1 . . . . . . . . 5795 3 53 . 1 1 12 12 ASN HA H 1 4.479 0.001 . 1 . . . . . . . . 5795 3 54 . 1 1 12 12 ASN HB2 H 1 2.895 0.002 . 2 . . . . . . . . 5795 3 55 . 1 1 12 12 ASN HB3 H 1 2.502 0.001 . 2 . . . . . . . . 5795 3 56 . 1 1 13 13 ALA HA H 1 3.891 0.001 . 1 . . . . . . . . 5795 3 57 . 1 1 13 13 ALA HB1 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3 58 . 1 1 13 13 ALA HB2 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3 59 . 1 1 13 13 ALA HB3 H 1 1.352 0.002 . 1 . . . . . . . . 5795 3 60 . 1 1 14 14 GLY HA2 H 1 4.295 0.003 . 2 . . . . . . . . 5795 3 61 . 1 1 14 14 GLY HA3 H 1 3.697 0.002 . 2 . . . . . . . . 5795 3 62 . 1 1 15 15 LEU HA H 1 4.604 0.002 . 1 . . . . . . . . 5795 3 63 . 1 1 15 15 LEU HB2 H 1 1.884 0.002 . 2 . . . . . . . . 5795 3 64 . 1 1 15 15 LEU HB3 H 1 1.241 0.003 . 2 . . . . . . . . 5795 3 65 . 1 1 15 15 LEU HD11 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3 66 . 1 1 15 15 LEU HD12 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3 67 . 1 1 15 15 LEU HD13 H 1 0.726 0.002 . 2 . . . . . . . . 5795 3 68 . 1 1 15 15 LEU HD21 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3 69 . 1 1 15 15 LEU HD22 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3 70 . 1 1 15 15 LEU HD23 H 1 0.608 0.003 . 2 . . . . . . . . 5795 3 71 . 1 1 15 15 LEU HG H 1 1.340 0.002 . 1 . . . . . . . . 5795 3 72 . 1 1 15 15 LEU H H 1 7.964 0.002 . 1 . . . . . . . . 5795 3 73 . 1 1 16 16 CYS HA H 1 5.160 0.002 . 1 . . . . . . . . 5795 3 74 . 1 1 16 16 CYS HB2 H 1 4.142 0.002 . 2 . . . . . . . . 5795 3 75 . 1 1 16 16 CYS HB3 H 1 2.358 0.003 . 2 . . . . . . . . 5795 3 76 . 1 1 16 16 CYS H H 1 8.962 0.002 . 1 . . . . . . . . 5795 3 77 . 1 1 17 17 CYS HA H 1 5.115 0.002 . 1 . . . . . . . . 5795 3 78 . 1 1 17 17 CYS HB2 H 1 2.949 0.002 . 2 . . . . . . . . 5795 3 79 . 1 1 17 17 CYS HB3 H 1 2.890 0.003 . 2 . . . . . . . . 5795 3 80 . 1 1 17 17 CYS H H 1 7.791 0.003 . 1 . . . . . . . . 5795 3 81 . 1 1 18 18 SER HA H 1 5.433 0.002 . 1 . . . . . . . . 5795 3 82 . 1 1 18 18 SER HB2 H 1 4.655 0.002 . 2 . . . . . . . . 5795 3 83 . 1 1 18 18 SER HB3 H 1 4.537 0.003 . 2 . . . . . . . . 5795 3 84 . 1 1 18 18 SER H H 1 9.674 0.002 . 1 . . . . . . . . 5795 3 85 . 1 1 19 19 ILE HA H 1 3.922 0.002 . 1 . . . . . . . . 5795 3 86 . 1 1 19 19 ILE HB H 1 1.720 0.002 . 1 . . . . . . . . 5795 3 87 . 1 1 19 19 ILE HD11 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3 88 . 1 1 19 19 ILE HD12 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3 89 . 1 1 19 19 ILE HD13 H 1 0.682 0.004 . 1 . . . . . . . . 5795 3 90 . 1 1 19 19 ILE HG12 H 1 0.848 0.003 . 2 . . . . . . . . 5795 3 91 . 1 1 19 19 ILE HG13 H 1 0.254 0.002 . 2 . . . . . . . . 5795 3 92 . 1 1 19 19 ILE HG21 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3 93 . 1 1 19 19 ILE HG22 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3 94 . 1 1 19 19 ILE HG23 H 1 0.602 0.002 . 1 . . . . . . . . 5795 3 95 . 1 1 19 19 ILE H H 1 8.597 0.001 . 1 . . . . . . . . 5795 3 96 . 1 1 20 20 TYR HA H 1 4.722 0.002 . 1 . . . . . . . . 5795 3 97 . 1 1 20 20 TYR HB2 H 1 3.622 0.002 . 2 . . . . . . . . 5795 3 98 . 1 1 20 20 TYR HB3 H 1 2.911 0.001 . 2 . . . . . . . . 5795 3 99 . 1 1 20 20 TYR HD1 H 1 7.221 0.002 . 1 . . . . . . . . 5795 3 100 . 1 1 20 20 TYR HE1 H 1 6.870 0.001 . 1 . . . . . . . . 5795 3 101 . 1 1 21 21 GLY HA2 H 1 4.256 0.002 . 2 . . . . . . . . 5795 3 102 . 1 1 21 21 GLY HA3 H 1 3.860 0.002 . 2 . . . . . . . . 5795 3 103 . 1 1 21 21 GLY H H 1 8.071 0.002 . 1 . . . . . . . . 5795 3 104 . 1 1 22 22 TYR HA H 1 4.893 0.003 . 1 . . . . . . . . 5795 3 105 . 1 1 22 22 TYR HB2 H 1 3.337 0.003 . 2 . . . . . . . . 5795 3 106 . 1 1 22 22 TYR HB3 H 1 3.051 0.002 . 2 . . . . . . . . 5795 3 107 . 1 1 22 22 TYR HD1 H 1 7.074 0.002 . 1 . . . . . . . . 5795 3 108 . 1 1 22 22 TYR HE1 H 1 6.848 0.003 . 1 . . . . . . . . 5795 3 109 . 1 1 22 22 TYR H H 1 7.553 0.002 . 1 . . . . . . . . 5795 3 110 . 1 1 23 23 CYS HA H 1 5.870 0.001 . 1 . . . . . . . . 5795 3 111 . 1 1 23 23 CYS HB2 H 1 3.012 0.002 . 2 . . . . . . . . 5795 3 112 . 1 1 23 23 CYS HB3 H 1 2.707 0.002 . 2 . . . . . . . . 5795 3 113 . 1 1 23 23 CYS H H 1 8.834 0.000 . 1 . . . . . . . . 5795 3 114 . 1 1 24 24 GLY HA2 H 1 3.579 0.002 . 2 . . . . . . . . 5795 3 115 . 1 1 24 24 GLY HA3 H 1 1.734 0.003 . 2 . . . . . . . . 5795 3 116 . 1 1 24 24 GLY H H 1 8.834 0.002 . 1 . . . . . . . . 5795 3 117 . 1 1 25 25 SER HA H 1 5.106 0.001 . 1 . . . . . . . . 5795 3 118 . 1 1 25 25 SER HB2 H 1 3.836 0.002 . 2 . . . . . . . . 5795 3 119 . 1 1 25 25 SER HB3 H 1 3.720 0.002 . 2 . . . . . . . . 5795 3 120 . 1 1 26 26 GLY HA2 H 1 4.582 0.003 . 2 . . . . . . . . 5795 3 121 . 1 1 26 26 GLY HA3 H 1 3.893 0.002 . 2 . . . . . . . . 5795 3 122 . 1 1 26 26 GLY H H 1 8.197 0.000 . 1 . . . . . . . . 5795 3 123 . 1 1 27 27 ALA HA H 1 3.995 0.001 . 1 . . . . . . . . 5795 3 124 . 1 1 27 27 ALA HB1 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3 125 . 1 1 27 27 ALA HB2 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3 126 . 1 1 27 27 ALA HB3 H 1 1.473 0.003 . 1 . . . . . . . . 5795 3 127 . 1 1 28 28 ALA HA H 1 4.019 0.001 . 1 . . . . . . . . 5795 3 128 . 1 1 28 28 ALA HB1 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3 129 . 1 1 28 28 ALA HB2 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3 130 . 1 1 28 28 ALA HB3 H 1 1.228 0.002 . 1 . . . . . . . . 5795 3 131 . 1 1 28 28 ALA H H 1 8.722 0.000 . 1 . . . . . . . . 5795 3 132 . 1 1 29 29 TYR HA H 1 4.276 0.003 . 1 . . . . . . . . 5795 3 133 . 1 1 29 29 TYR HB2 H 1 2.957 0.002 . 2 . . . . . . . . 5795 3 134 . 1 1 29 29 TYR HB3 H 1 2.669 0.002 . 2 . . . . . . . . 5795 3 135 . 1 1 29 29 TYR HD1 H 1 7.177 0.002 . 1 . . . . . . . . 5795 3 136 . 1 1 29 29 TYR HE1 H 1 6.760 0.001 . 1 . . . . . . . . 5795 3 137 . 1 1 29 29 TYR H H 1 7.508 0.002 . 1 . . . . . . . . 5795 3 138 . 1 1 30 30 CYS HA H 1 4.678 0.002 . 1 . . . . . . . . 5795 3 139 . 1 1 30 30 CYS HB2 H 1 3.406 0.002 . 2 . . . . . . . . 5795 3 140 . 1 1 30 30 CYS HB3 H 1 2.693 0.002 . 2 . . . . . . . . 5795 3 141 . 1 1 30 30 CYS H H 1 8.197 0.001 . 1 . . . . . . . . 5795 3 142 . 1 1 31 31 GLY HA2 H 1 4.092 0.005 . 2 . . . . . . . . 5795 3 143 . 1 1 31 31 GLY HA3 H 1 3.965 0.005 . 2 . . . . . . . . 5795 3 144 . 1 1 32 32 ALA HA H 1 4.150 0.002 . 1 . . . . . . . . 5795 3 145 . 1 1 32 32 ALA HB1 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3 146 . 1 1 32 32 ALA HB2 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3 147 . 1 1 32 32 ALA HB3 H 1 1.409 0.002 . 1 . . . . . . . . 5795 3 148 . 1 1 33 33 GLY HA2 H 1 4.199 0.001 . 2 . . . . . . . . 5795 3 149 . 1 1 33 33 GLY HA3 H 1 3.658 0.001 . 2 . . . . . . . . 5795 3 150 . 1 1 33 33 GLY H H 1 8.782 0.000 . 1 . . . . . . . . 5795 3 151 . 1 1 34 34 ASN HA H 1 4.848 0.002 . 1 . . . . . . . . 5795 3 152 . 1 1 34 34 ASN HB2 H 1 2.947 0.003 . 2 . . . . . . . . 5795 3 153 . 1 1 34 34 ASN HB3 H 1 2.342 0.002 . 2 . . . . . . . . 5795 3 154 . 1 1 35 35 CYS HA H 1 4.656 0.002 . 1 . . . . . . . . 5795 3 155 . 1 1 35 35 CYS HB2 H 1 3.413 0.003 . 2 . . . . . . . . 5795 3 156 . 1 1 35 35 CYS HB3 H 1 2.682 0.003 . 2 . . . . . . . . 5795 3 157 . 1 1 35 35 CYS H H 1 7.506 0.000 . 1 . . . . . . . . 5795 3 158 . 1 1 36 36 ARG HA H 1 4.419 0.005 . 1 . . . . . . . . 5795 3 159 . 1 1 36 36 ARG HB2 H 1 1.908 0.002 . 2 . . . . . . . . 5795 3 160 . 1 1 36 36 ARG HB3 H 1 1.427 0.003 . 2 . . . . . . . . 5795 3 161 . 1 1 36 36 ARG HD2 H 1 3.332 0.002 . 2 . . . . . . . . 5795 3 162 . 1 1 36 36 ARG HD3 H 1 3.274 0.003 . 2 . . . . . . . . 5795 3 163 . 1 1 36 36 ARG HG2 H 1 1.714 0.002 . 2 . . . . . . . . 5795 3 164 . 1 1 36 36 ARG HG3 H 1 1.574 0.002 . 2 . . . . . . . . 5795 3 165 . 1 1 36 36 ARG H H 1 10.210 0.002 . 1 . . . . . . . . 5795 3 166 . 1 1 37 37 CYS HA H 1 4.853 0.002 . 1 . . . . . . . . 5795 3 167 . 1 1 37 37 CYS HB2 H 1 4.178 0.002 . 2 . . . . . . . . 5795 3 168 . 1 1 37 37 CYS HB3 H 1 3.324 0.002 . 2 . . . . . . . . 5795 3 169 . 1 1 37 37 CYS H H 1 8.228 0.002 . 1 . . . . . . . . 5795 3 170 . 1 1 38 38 GLN HA H 1 4.109 0.001 . 1 . . . . . . . . 5795 3 171 . 1 1 38 38 GLN HB2 H 1 2.484 0.001 . 2 . . . . . . . . 5795 3 172 . 1 1 38 38 GLN HB3 H 1 2.183 0.004 . 2 . . . . . . . . 5795 3 173 . 1 1 38 38 GLN HG2 H 1 3.227 0.003 . 2 . . . . . . . . 5795 3 174 . 1 1 39 39 CYS HA H 1 4.899 0.001 . 1 . . . . . . . . 5795 3 175 . 1 1 39 39 CYS HB2 H 1 3.623 0.002 . 2 . . . . . . . . 5795 3 176 . 1 1 39 39 CYS HB3 H 1 2.716 0.003 . 2 . . . . . . . . 5795 3 177 . 1 1 39 39 CYS H H 1 8.045 0.001 . 1 . . . . . . . . 5795 3 178 . 1 1 40 40 ARG HA H 1 4.570 0.003 . 1 . . . . . . . . 5795 3 179 . 1 1 40 40 ARG HB2 H 1 2.105 0.002 . 2 . . . . . . . . 5795 3 180 . 1 1 40 40 ARG HB3 H 1 1.725 0.001 . 2 . . . . . . . . 5795 3 181 . 1 1 40 40 ARG HD2 H 1 3.214 0.002 . 2 . . . . . . . . 5795 3 182 . 1 1 40 40 ARG HG2 H 1 1.616 0.001 . 2 . . . . . . . . 5795 3 183 . 1 1 41 41 GLY HA2 H 1 3.918 0.000 . 2 . . . . . . . . 5795 3 stop_ save_