data_25953 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25953 _Entry.Title ; Structure of CCHC zinc finger domain of Pcf11 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-01-12 _Entry.Accession_date 2016-01-12 _Entry.Last_release_date 2016-11-17 _Entry.Original_release_date 2016-11-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Fan Yang . . . . 25953 2 Gabriele Varani . . . . 25953 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25953 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'zinc finger' . 25953 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25953 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 291 25953 '15N chemical shifts' 77 25953 '1H chemical shifts' 457 25953 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 . . 2017-02-16 2016-01-12 update BMRB 'update entry citation' 25953 1 . . 2016-11-17 2016-01-12 original author 'original release' 25953 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2NAX 'BMRB Entry Tracking System' 25953 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25953 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27780845 _Citation.Full_citation . _Citation.Title ; The C-terminus of Pcf11 forms a novel zinc-finger structure that plays an essential role in mRNA 3'- end processing ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev RNA _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 1 _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 98 _Citation.Page_last 107 _Citation.Year 2017 _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 Fan Yang . . . . 25953 1 2 Peter Hsu . . . . 25953 1 3 Susan Lee . D. . . 25953 1 4 Wen Yang . . . . 25953 1 5 Derick Hoskinson . . . . 25953 1 6 Weihao Xu . . . . 25953 1 7 Claire Moore . . . . 25953 1 8 Gabriele Varani . . . . 25953 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25953 _Assembly.ID 1 _Assembly.Name 'CCHC zinc finger domain of Pcf11' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A . yes native no no . . . 25953 1 2 'ZINC ION' 2 $entity_ZN B . no native no no . . . 25953 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25953 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GGSEFSDRSNELEIRGKYVV VPETSQDMAFKXPIXKETVT GVYDEESGEWVWKNTIEVNG KYFXSTXYXETSQNSS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8701.422 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 533 GLY . 25953 1 2 534 GLY . 25953 1 3 535 SER . 25953 1 4 536 GLU . 25953 1 5 537 PHE . 25953 1 6 538 SER . 25953 1 7 539 ASP . 25953 1 8 540 ARG . 25953 1 9 541 SER . 25953 1 10 542 ASN . 25953 1 11 543 GLU . 25953 1 12 544 LEU . 25953 1 13 545 GLU . 25953 1 14 546 ILE . 25953 1 15 547 ARG . 25953 1 16 548 GLY . 25953 1 17 549 LYS . 25953 1 18 550 TYR . 25953 1 19 551 VAL . 25953 1 20 552 VAL . 25953 1 21 553 VAL . 25953 1 22 554 PRO . 25953 1 23 555 GLU . 25953 1 24 556 THR . 25953 1 25 557 SER . 25953 1 26 558 GLN . 25953 1 27 559 ASP . 25953 1 28 560 MET . 25953 1 29 561 ALA . 25953 1 30 562 PHE . 25953 1 31 563 LYS . 25953 1 32 564 CY2 . 25953 1 33 565 PRO . 25953 1 34 566 ILE . 25953 1 35 567 CY2 . 25953 1 36 568 LYS . 25953 1 37 569 GLU . 25953 1 38 570 THR . 25953 1 39 571 VAL . 25953 1 40 572 THR . 25953 1 41 573 GLY . 25953 1 42 574 VAL . 25953 1 43 575 TYR . 25953 1 44 576 ASP . 25953 1 45 577 GLU . 25953 1 46 578 GLU . 25953 1 47 579 SER . 25953 1 48 580 GLY . 25953 1 49 581 GLU . 25953 1 50 582 TRP . 25953 1 51 583 VAL . 25953 1 52 584 TRP . 25953 1 53 585 LYS . 25953 1 54 586 ASN . 25953 1 55 587 THR . 25953 1 56 588 ILE . 25953 1 57 589 GLU . 25953 1 58 590 VAL . 25953 1 59 591 ASN . 25953 1 60 592 GLY . 25953 1 61 593 LYS . 25953 1 62 594 TYR . 25953 1 63 595 PHE . 25953 1 64 596 HE1 . 25953 1 65 597 SER . 25953 1 66 598 THR . 25953 1 67 599 CY2 . 25953 1 68 600 TYR . 25953 1 69 601 HIE . 25953 1 70 602 GLU . 25953 1 71 603 THR . 25953 1 72 604 SER . 25953 1 73 605 GLN . 25953 1 74 606 ASN . 25953 1 75 607 SER . 25953 1 76 608 SER . 25953 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 25953 1 . GLY 2 2 25953 1 . SER 3 3 25953 1 . GLU 4 4 25953 1 . PHE 5 5 25953 1 . SER 6 6 25953 1 . ASP 7 7 25953 1 . ARG 8 8 25953 1 . SER 9 9 25953 1 . ASN 10 10 25953 1 . GLU 11 11 25953 1 . LEU 12 12 25953 1 . GLU 13 13 25953 1 . ILE 14 14 25953 1 . ARG 15 15 25953 1 . GLY 16 16 25953 1 . LYS 17 17 25953 1 . TYR 18 18 25953 1 . VAL 19 19 25953 1 . VAL 20 20 25953 1 . VAL 21 21 25953 1 . PRO 22 22 25953 1 . GLU 23 23 25953 1 . THR 24 24 25953 1 . SER 25 25 25953 1 . GLN 26 26 25953 1 . ASP 27 27 25953 1 . MET 28 28 25953 1 . ALA 29 29 25953 1 . PHE 30 30 25953 1 . LYS 31 31 25953 1 . CY2 32 32 25953 1 . PRO 33 33 25953 1 . ILE 34 34 25953 1 . CY2 35 35 25953 1 . LYS 36 36 25953 1 . GLU 37 37 25953 1 . THR 38 38 25953 1 . VAL 39 39 25953 1 . THR 40 40 25953 1 . GLY 41 41 25953 1 . VAL 42 42 25953 1 . TYR 43 43 25953 1 . ASP 44 44 25953 1 . GLU 45 45 25953 1 . GLU 46 46 25953 1 . SER 47 47 25953 1 . GLY 48 48 25953 1 . GLU 49 49 25953 1 . TRP 50 50 25953 1 . VAL 51 51 25953 1 . TRP 52 52 25953 1 . LYS 53 53 25953 1 . ASN 54 54 25953 1 . THR 55 55 25953 1 . ILE 56 56 25953 1 . GLU 57 57 25953 1 . VAL 58 58 25953 1 . ASN 59 59 25953 1 . GLY 60 60 25953 1 . LYS 61 61 25953 1 . TYR 62 62 25953 1 . PHE 63 63 25953 1 . HE1 64 64 25953 1 . SER 65 65 25953 1 . THR 66 66 25953 1 . CY2 67 67 25953 1 . TYR 68 68 25953 1 . HIE 69 69 25953 1 . GLU 70 70 25953 1 . THR 71 71 25953 1 . SER 72 72 25953 1 . GLN 73 73 25953 1 . ASN 74 74 25953 1 . SER 75 75 25953 1 . SER 76 76 25953 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 25953 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 25953 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 25953 2 ZN 'Three letter code' 25953 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 25953 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25953 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' 'bakers yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 25953 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 25953 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET-28a . . . 25953 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 25953 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _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 InChI=1S/Zn/q+2 InChI InChI 1.03 25953 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 25953 ZN [Zn++] SMILES CACTVS 3.341 25953 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 25953 ZN [Zn+2] SMILES ACDLabs 10.04 25953 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 25953 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25953 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 25953 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25953 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 25953 ZN stop_ save_ save_chem_comp_CY2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CY2 _Chem_comp.Entry_ID 25953 _Chem_comp.ID CY2 _Chem_comp.Provenance PDB _Chem_comp.Name S-[3-({(4Z)-4-[(3-BROMOPHENYL)IMINO]-1,4-DIHYDROQUINAZOLIN-6-YL}AMINO)-3-OXOPROPYL]-L-CYSTEINE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code CY2 _Chem_comp.PDB_code CY2 _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status HPUB _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CY2 _Chem_comp.Number_atoms_all 50 _Chem_comp.Number_atoms_nh 30 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C20H20BrN5O3S/c21-12-2-1-3-13(8-12)26-19-15-9-14(4-5-17(15)23-11-24-19)25-18(27)6-7-30-10-16(22)20(28)29/h1-5,8-9,11,16H,6-7,10,22H2,(H,25,27)(H,28,29)(H,23,24,26)/t16-/m0/s1 ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _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 yes _Chem_comp.Formula 'C20 H20 Br N5 O3 S' _Chem_comp.Formula_weight 490.374 _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 . _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 ; InChI=1S/C20H20BrN5O3S/c21-12-2-1-3-13(8-12)26-19-15-9-14(4-5-17(15)23-11-24-19)25-18(27)6-7-30-10-16(22)20(28)29/h1-5,8-9,11,16H,6-7,10,22H2,(H,25,27)(H,28,29)(H,23,24,26)/t16-/m0/s1 ; InChI InChI 1.03 25953 CY2 N[C@@H](CSCCC(=O)Nc1ccc2NC=NC(=Nc3cccc(Br)c3)c2c1)C(O)=O SMILES_CANONICAL CACTVS 3.341 25953 CY2 N[CH](CSCCC(=O)Nc1ccc2NC=NC(=Nc3cccc(Br)c3)c2c1)C(O)=O SMILES CACTVS 3.341 25953 CY2 O=C(O)C(N)CSCCC(=O)Nc3ccc1c(C(/N=CN1)=N/c2cccc(Br)c2)c3 SMILES ACDLabs 10.04 25953 CY2 PICKASYDBVRMNM-INIZCTEOSA-N InChIKey InChI 1.03 25953 CY2 c1cc(cc(c1)Br)/N=C\2/c3cc(ccc3NC=N2)NC(=O)CCSC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25953 CY2 c1cc(cc(c1)Br)N=C2c3cc(ccc3NC=N2)NC(=O)CCSCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 25953 CY2 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 '(2R)-2-amino-3-[3-[[(4Z)-4-(3-bromophenyl)imino-1H-quinazolin-6-yl]amino]-3-oxo-propyl]sulfanyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25953 CY2 S-[3-({(4Z)-4-[(3-bromophenyl)imino]-1,4-dihydroquinazolin-6-yl}amino)-3-oxopropyl]-L-cysteine 'SYSTEMATIC NAME' ACDLabs 10.04 25953 CY2 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 CAL CAL CAL CAL . C . . N 0 . . . 1 yes no . . . . -52.851 . 0.490 . -26.471 . 3.803 4.191 6.094 1 . 25953 CY2 CAX CAX CAX CAX . C . . N 0 . . . 1 yes no . . . . -52.868 . 0.781 . -27.827 . 4.095 5.122 7.091 2 . 25953 CY2 BRA BRA BRA BRA . BR . . N 0 . . . 0 no no . . . . -52.885 . 2.036 . -28.250 . 4.382 4.545 8.868 3 . 25953 CY2 CAH CAH CAH CAH . C . . N 0 . . . 1 yes no . . . . -52.876 . -0.252 . -28.733 . 4.176 6.479 6.777 4 . 25953 CY2 CAF CAF CAF CAF . C . . N 0 . . . 1 yes no . . . . -52.867 . -1.566 . -28.287 . 3.964 6.905 5.466 5 . 25953 CY2 CAI CAI CAI CAI . C . . N 0 . . . 1 yes no . . . . -52.850 . -1.856 . -26.935 . 3.672 5.975 4.469 6 . 25953 CY2 CAY CAY CAY CAY . C . . N 0 . . . 1 yes no . . . . -52.843 . -0.825 . -26.019 . 3.593 4.622 4.787 7 . 25953 CY2 NAT NAT NAT NAT . N . . N 0 . . . 1 no no . . . . -52.827 . -1.098 . -24.718 . 3.299 3.686 3.782 8 . 25953 CY2 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -53.434 . -0.286 . -23.862 . 2.043 3.432 3.604 9 . 25953 CY2 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -53.209 . -0.353 . -22.497 . 1.521 2.466 2.585 10 . 25953 CY2 CAM CAM CAM CAM . C . . N 0 . . . 1 yes no . . . . -52.338 . -1.279 . -21.945 . 2.358 1.746 1.728 11 . 25953 CY2 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . -54.283 . 0.626 . -24.325 . 1.158 4.111 4.422 12 . 25953 CY2 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -54.902 . 1.449 . -23.508 . -0.105 3.876 4.266 13 . 25953 CY2 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -54.710 . 1.407 . -22.209 . -0.695 3.025 3.378 14 . 25953 CY2 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -53.874 . 0.526 . -21.674 . 0.125 2.295 2.510 15 . 25953 CY2 CAK CAK CAK CAK . C . . N 0 . . . 1 yes no . . . . -53.686 . 0.491 . -20.307 . -0.416 1.406 1.577 16 . 25953 CY2 CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 yes no . . . . -52.817 . -0.428 . -19.755 . 0.423 0.691 0.724 17 . 25953 CY2 CAZ CAZ CAZ CAZ . C . . N 0 . . . 1 yes no . . . . -52.138 . -1.310 . -20.572 . 1.804 0.860 0.800 18 . 25953 CY2 NAS NAS NAS NAS . N . . N 0 . . . 1 no no . . . . -51.315 . -2.203 . -20.037 . 2.639 0.141 -0.058 19 . 25953 CY2 CAW CAW CAW CAW . C . . N 0 . . . 1 no no . . . . -51.165 . -3.372 . -20.651 . 2.275 -0.784 -1.050 20 . 25953 CY2 OAC OAC OAC OAC . O . . N 0 . . . 1 no no . . . . -51.721 . -3.659 . -21.706 . 1.137 -1.134 -1.345 21 . 25953 CY2 CAO CAO CAO CAO . C . . N 0 . . . 1 no no . . . . -50.244 . -4.372 . -19.969 . 3.503 -1.341 -1.759 22 . 25953 CY2 CAN CAN CAN CAN . C . . N 0 . . . 1 no no . . . . -51.028 . -5.204 . -18.956 . 3.135 -2.348 -2.842 23 . 25953 CY2 SG SG SG SG . S . . N 0 . . . 1 no no . . . . -52.249 . -6.338 . -19.703 . 4.625 -2.973 -3.669 24 . 25953 CY2 CB CB CB CB . C . . N 0 . . . 1 no no . . . . -53.303 . -6.686 . -18.262 . 3.825 -4.095 -4.839 25 . 25953 CY2 CA CA CA CA . C . . S 0 . . . 1 no no . . . . -54.586 . -5.859 . -18.155 . 4.802 -4.807 -5.778 26 . 25953 CY2 C C C C . C . . N 0 . . . 1 no no . . . . -55.367 . -6.631 . -17.138 . 5.607 -3.832 -6.621 27 . 25953 CY2 O O O O . O . . N 0 . . . 1 no no . . . . -54.922 . -6.709 . -15.987 . 6.831 -3.772 -6.611 28 . 25953 CY2 N N N N . N . . N 0 . . . 1 no no . . . . -54.176 . -4.560 . -17.682 . 5.650 -5.735 -5.072 29 . 25953 CY2 OXT OXT OXT OXT . O . . N 0 . . . 1 no no . . . . -56.475 . -7.226 . -17.549 . 4.836 -3.017 -7.381 30 . 25953 CY2 HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . -52.844 . 1.315 . -25.739 . 3.739 3.132 6.331 31 . 25953 CY2 HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . -52.874 . -2.390 . -29.020 . 4.027 7.961 5.222 32 . 25953 CY2 HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . -52.842 . -2.904 . -26.592 . 3.509 6.316 3.450 33 . 25953 CY2 HAM HAM HAM HAM . H . . N 0 . . . 1 no no . . . . -51.804 . -1.991 . -22.597 . 3.437 1.855 1.762 34 . 25953 CY2 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -55.601 . 2.194 . -23.924 . -0.839 4.398 4.899 35 . 25953 CY2 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -55.209 . 2.059 . -21.604 . -1.699 2.904 3.327 36 . 25953 CY2 HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . -54.230 . 1.197 . -19.657 . -1.492 1.265 1.508 37 . 25953 CY2 HAJ HAJ HAJ HAJ . H . . N 0 . . . 1 no no . . . . -52.665 . -0.458 . -18.663 . -0.012 0.003 0.003 38 . 25953 CY2 HAS HAS HAS HAS . H . . N 0 . . . 1 no no . . . . -50.810 . -1.997 . -19.175 . 3.647 0.308 0.044 39 . 25953 CY2 HAO1 HAO1 HAO1 1HAO . H . . N 0 . . . 0 no no . . . . -49.360 . -3.875 . -19.505 . 4.143 -1.810 -1.001 40 . 25953 CY2 HAO2 HAO2 HAO2 2HAO . H . . N 0 . . . 0 no no . . . . -49.705 . -5.012 . -20.706 . 4.051 -0.496 -2.195 41 . 25953 CY2 HAN1 HAN1 HAN1 1HAN . H . . N 0 . . . 0 no no . . . . -51.519 . -4.543 . -18.204 . 2.592 -3.197 -2.413 42 . 25953 CY2 HAN2 HAN2 HAN2 2HAN . H . . N 0 . . . 0 no no . . . . -50.332 . -5.765 . -18.289 . 2.488 -1.886 -3.595 43 . 25953 CY2 HBC1 HBC1 HBC1 1HBC . H . . N 0 . . . 0 no no . . . . -52.708 . -6.585 . -17.324 . 3.268 -4.834 -4.252 44 . 25953 CY2 HBC2 HBC2 HBC2 2HBC . H . . N 0 . . . 0 no no . . . . -53.549 . -7.773 . -18.227 . 3.098 -3.512 -5.414 45 . 25953 CY2 HA HA HA HA . H . . N 0 . . . 1 no no . . . . -55.122 . -5.796 . -19.131 . 4.230 -5.420 -6.485 46 . 25953 CY2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . -54.807 . -4.247 . -16.944 . 5.368 -6.698 -5.003 47 . 25953 CY2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . -54.365 . -3.858 . -18.397 . 6.391 -5.376 -4.494 48 . 25953 CY2 HOT HOT HOT HOT . H . . N 0 . . . 1 no no . . . . -56.861 . -7.711 . -16.829 . 5.375 -2.389 -7.908 49 . 25953 CY2 HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . -52.889 . -0.041 . -29.792 . 4.402 7.217 7.543 50 . 25953 CY2 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 . DOUB CAL CAX yes N 1 . 25953 CY2 2 . SING CAL CAY yes N 2 . 25953 CY2 3 . SING CAL HAL no N 3 . 25953 CY2 4 . SING CAX BRA no N 4 . 25953 CY2 5 . SING CAX CAH yes N 5 . 25953 CY2 6 . SING CAH HAH no N 6 . 25953 CY2 7 . DOUB CAH CAF yes N 7 . 25953 CY2 8 . SING CAF CAI yes N 8 . 25953 CY2 9 . SING CAF HAF no N 9 . 25953 CY2 10 . DOUB CAI CAY yes N 10 . 25953 CY2 11 . SING CAI HAI no N 11 . 25953 CY2 12 . SING CAY NAT no N 12 . 25953 CY2 13 . DOUB NAT C6 no Z 13 . 25953 CY2 14 . SING C6 C5 yes N 14 . 25953 CY2 15 . SING C6 N1 yes N 15 . 25953 CY2 16 . SING C5 CAM yes N 16 . 25953 CY2 17 . DOUB C5 C4 yes N 17 . 25953 CY2 18 . DOUB CAM CAZ yes N 18 . 25953 CY2 19 . SING CAM HAM no N 19 . 25953 CY2 20 . DOUB N1 C2 yes N 20 . 25953 CY2 21 . SING C2 N3 yes N 21 . 25953 CY2 22 . SING C2 H2 no N 22 . 25953 CY2 23 . SING N3 C4 yes N 23 . 25953 CY2 24 . SING N3 H3 no N 24 . 25953 CY2 25 . SING C4 CAK yes N 25 . 25953 CY2 26 . DOUB CAK CAJ yes N 26 . 25953 CY2 27 . SING CAK HAK no N 27 . 25953 CY2 28 . SING CAJ CAZ yes N 28 . 25953 CY2 29 . SING CAJ HAJ no N 29 . 25953 CY2 30 . SING CAZ NAS no N 30 . 25953 CY2 31 . SING NAS CAW no N 31 . 25953 CY2 32 . SING NAS HAS no N 32 . 25953 CY2 33 . DOUB CAW OAC no N 33 . 25953 CY2 34 . SING CAW CAO no N 34 . 25953 CY2 35 . SING CAO CAN no N 35 . 25953 CY2 36 . SING CAO HAO1 no N 36 . 25953 CY2 37 . SING CAO HAO2 no N 37 . 25953 CY2 38 . SING CAN SG no N 38 . 25953 CY2 39 . SING CAN HAN1 no N 39 . 25953 CY2 40 . SING CAN HAN2 no N 40 . 25953 CY2 41 . SING SG CB no N 41 . 25953 CY2 42 . SING CB CA no N 42 . 25953 CY2 43 . SING CB HBC1 no N 43 . 25953 CY2 44 . SING CB HBC2 no N 44 . 25953 CY2 45 . SING CA C no N 45 . 25953 CY2 46 . SING CA N no N 46 . 25953 CY2 47 . SING CA HA no N 47 . 25953 CY2 48 . DOUB C O no N 48 . 25953 CY2 49 . SING C OXT no N 49 . 25953 CY2 50 . SING N HN1 no N 50 . 25953 CY2 51 . SING N HN2 no N 51 . 25953 CY2 52 . SING OXT HOT no N 52 . 25953 CY2 stop_ save_ save_chem_comp_HE1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HE1 _Chem_comp.Entry_ID 25953 _Chem_comp.ID HE1 _Chem_comp.Provenance PDB _Chem_comp.Name '4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HE1 _Chem_comp.PDB_code HE1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HE1 _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+ _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 . _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 yes _Chem_comp.Formula 'C10 H13 O4 P S' _Chem_comp.Formula_weight 260.247 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1C8V _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID GHNIEXOPSISMGX-XVNBXDOJSA-N InChIKey InChI 1.03 25953 HE1 InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+ InChI InChI 1.03 25953 HE1 O=P(O)(O)/C=C/CCSc1ccccc1O SMILES ACDLabs 10.04 25953 HE1 Oc1ccccc1SCC/C=C/[P](O)(O)=O SMILES_CANONICAL CACTVS 3.341 25953 HE1 Oc1ccccc1SCCC=C[P](O)(O)=O SMILES CACTVS 3.341 25953 HE1 c1ccc(c(c1)O)SCCC=CP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 25953 HE1 c1ccc(c(c1)O)SCC\C=C\P(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25953 HE1 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 '[(E)-4-(2-hydroxyphenyl)sulfanylbut-1-enyl]phosphonic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25953 HE1 '{(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl}phosphonic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 25953 HE1 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 P1 P1 P1 P1 . P . . N 0 . . . 1 no no . . . . 48.410 . 29.401 . 10.077 . 0.317 0.694 2.327 1 . 25953 HE1 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 49.436 . 30.517 . 10.196 . -0.826 -0.261 2.978 2 . 25953 HE1 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 48.634 . 28.827 . 8.710 . -0.573 1.987 1.909 3 . 25953 HE1 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 47.073 . 30.148 . 9.963 . 1.382 1.046 3.333 4 . 25953 HE1 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 48.496 . 28.238 . 11.343 . 0.711 -0.067 0.806 5 . 25953 HE1 C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 48.549 . 28.845 . 12.753 . 1.766 -0.882 0.675 6 . 25953 HE1 C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 48.975 . 28.283 . 15.184 . 2.193 -3.074 -0.433 7 . 25953 HE1 C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 48.613 . 27.746 . 13.806 . 2.152 -1.559 -0.609 8 . 25953 HE1 S1 S1 S1 S1 . S . . N 0 . . . 1 no no . . . . 49.020 . 26.874 . 16.309 . 2.661 -3.888 -1.988 9 . 25953 HE1 OH OH OH OH . O . . N 0 . . . 1 no no . . . . 52.016 . 27.187 . 15.312 . 0.297 -5.830 -2.058 10 . 25953 HE1 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 51.788 . 23.566 . 14.823 . 2.612 -8.256 -0.624 11 . 25953 HE1 C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 52.283 . 24.881 . 14.859 . 1.449 -7.685 -1.139 12 . 25953 HE1 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 51.476 . 25.928 . 15.303 . 1.452 -6.355 -1.559 13 . 25953 HE1 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 50.144 . 25.641 . 15.723 . 2.618 -5.576 -1.470 14 . 25953 HE1 C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 49.655 . 24.329 . 15.686 . 3.781 -6.167 -0.948 15 . 25953 HE1 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 50.478 . 23.291 . 15.238 . 3.779 -7.497 -0.528 16 . 25953 HE1 HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 49.650 . 30.655 . 11.111 . -1.344 -0.859 2.397 17 . 25953 HE1 HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 48.681 . 29.531 . 8.074 . -0.893 2.587 2.616 18 . 25953 HE1 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 48.511 . 27.173 . 11.162 . 0.079 0.124 -0.057 19 . 25953 HE1 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 48.542 . 29.903 . 12.968 . 2.398 -1.068 1.541 20 . 25953 HE1 H31 H31 H31 1H3 . H . . N 0 . . . 1 no no . . . . 49.957 . 28.778 . 15.154 . 1.212 -3.456 -0.128 21 . 25953 HE1 H32 H32 H32 2H3 . H . . N 0 . . . 1 no no . . . . 48.236 . 29.026 . 15.519 . 2.918 -3.360 0.337 22 . 25953 HE1 H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 47.626 . 27.263 . 13.867 . 1.451 -1.289 -1.409 23 . 25953 HE1 H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 49.397 . 27.036 . 13.505 . 3.139 -1.183 -0.906 24 . 25953 HE1 HO7 HO7 HO7 HO7 . H . . N 0 . . . 1 no no . . . . 52.141 . 27.472 . 16.210 . -0.086 -5.203 -1.425 25 . 25953 HE1 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 52.421 . 22.763 . 14.474 . 2.610 -9.291 -0.296 26 . 25953 HE1 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 53.295 . 25.082 . 14.541 . 0.544 -8.283 -1.211 27 . 25953 HE1 H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 48.644 . 24.119 . 16.003 . 4.701 -5.593 -0.865 28 . 25953 HE1 H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 50.104 . 22.278 . 15.212 . 4.685 -7.942 -0.126 29 . 25953 HE1 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 P1 O1 no N 1 . 25953 HE1 2 . SING P1 O2 no N 2 . 25953 HE1 3 . DOUB P1 O3 no N 3 . 25953 HE1 4 . SING P1 C1 no N 4 . 25953 HE1 5 . SING O1 HO1 no N 5 . 25953 HE1 6 . SING O2 HO2 no N 6 . 25953 HE1 7 . DOUB C1 C2 no Z 7 . 25953 HE1 8 . SING C1 H1 no N 8 . 25953 HE1 9 . SING C2 C4 no N 9 . 25953 HE1 10 . SING C2 H2 no N 10 . 25953 HE1 11 . SING C3 C4 no N 11 . 25953 HE1 12 . SING C3 S1 no N 12 . 25953 HE1 13 . SING C3 H31 no N 13 . 25953 HE1 14 . SING C3 H32 no N 14 . 25953 HE1 15 . SING C4 H41 no N 15 . 25953 HE1 16 . SING C4 H42 no N 16 . 25953 HE1 17 . SING S1 C8 no N 17 . 25953 HE1 18 . SING OH C7 no N 18 . 25953 HE1 19 . SING OH HO7 no N 19 . 25953 HE1 20 . DOUB C5 C6 yes N 20 . 25953 HE1 21 . SING C5 C10 yes N 21 . 25953 HE1 22 . SING C5 H5 no N 22 . 25953 HE1 23 . SING C6 C7 yes N 23 . 25953 HE1 24 . SING C6 H6 no N 24 . 25953 HE1 25 . DOUB C7 C8 yes N 25 . 25953 HE1 26 . SING C8 C9 yes N 26 . 25953 HE1 27 . DOUB C9 C10 yes N 27 . 25953 HE1 28 . SING C9 H9 no N 28 . 25953 HE1 29 . SING C10 H10 no N 29 . 25953 HE1 stop_ save_ save_chem_comp_HIE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HIE _Chem_comp.Entry_ID 25953 _Chem_comp.ID HIE _Chem_comp.Provenance PDB _Chem_comp.Name 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HIE _Chem_comp.PDB_code HIE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HIE _Chem_comp.Number_atoms_all 60 _Chem_comp.Number_atoms_nh 33 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14+ ; _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 . _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 yes _Chem_comp.Formula 'C23 H27 F3 N4 O3' _Chem_comp.Formula_weight 464.481 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3OPD _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[C@H]4CC[C@@H](O)CC4)c3 SMILES_CANONICAL CACTVS 3.370 25953 HIE CC1(C)CC(=O)c2c(C1)n(nc2C(F)(F)F)c3ccc(C(N)=O)c(N[CH]4CC[CH](O)CC4)c3 SMILES CACTVS 3.370 25953 HIE CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C SMILES 'OpenEye OEToolkits' 1.7.0 25953 HIE CC1(Cc2c(c(nn2c3ccc(c(c3)NC4CCC(CC4)O)C(=O)N)C(F)(F)F)C(=O)C1)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25953 HIE FC(F)(F)c2nn(c1c2C(=O)CC(C1)(C)C)c4ccc(C(=O)N)c(NC3CCC(O)CC3)c4 SMILES ACDLabs 12.01 25953 HIE ; InChI=1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)/t12-,14+ ; InChI InChI 1.03 25953 HIE ZFVRYNYOPQZKDG-XBXGTLAGSA-N InChIKey InChI 1.03 25953 HIE 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 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-[(cis-4-hydroxycyclohexyl)amino]benzamide 'SYSTEMATIC NAME' ACDLabs 12.01 25953 HIE 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-5,7-dihydroindazol-1-yl]-2-[(4-hydroxycyclohexyl)amino]benzamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25953 HIE 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 C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . -30.637 . 51.615 . 17.611 . 3.439 0.861 0.147 1 . 25953 HIE C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -31.180 . 49.468 . 18.714 . 2.384 -1.351 -0.179 2 . 25953 HIE C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -31.894 . 48.761 . 19.881 . 2.473 -2.718 -0.489 3 . 25953 HIE N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . -33.306 . 48.909 . 21.987 . 3.872 -4.632 -1.081 4 . 25953 HIE C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -30.977 . 46.576 . 19.050 . 0.085 -2.889 -0.455 5 . 25953 HIE O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -32.762 . 50.635 . 20.704 . 4.805 -2.716 -0.453 6 . 25953 HIE N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -31.260 . 50.832 . 18.613 . 3.537 -0.588 -0.042 7 . 25953 HIE N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . -29.618 . 46.545 . 17.061 . -1.267 -0.942 0.012 8 . 25953 HIE C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -30.302 . 47.203 . 17.980 . -0.010 -1.531 -0.159 9 . 25953 HIE C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -30.431 . 48.623 . 17.836 . 1.137 -0.765 -0.015 10 . 25953 HIE N4 N4 N4 N4 . N . . N 0 . . . 1 yes no . . . . -28.265 . 46.799 . 16.714 . -2.348 -1.505 0.708 11 . 25953 HIE C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -31.153 . 52.560 . 15.243 . 3.133 2.683 1.829 12 . 25953 HIE C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -30.197 . 53.740 . 15.657 . 4.421 3.349 1.342 13 . 25953 HIE C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -30.329 . 54.212 . 17.118 . 4.624 3.041 -0.143 14 . 25953 HIE C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . -30.220 . 53.011 . 18.132 . 4.727 1.527 -0.341 15 . 25953 HIE C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . -28.047 . 45.898 . 15.666 . -3.361 -0.677 0.667 16 . 25953 HIE C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . -29.241 . 45.090 . 15.400 . -2.959 0.451 -0.060 17 . 25953 HIE C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . -30.284 . 45.548 . 16.333 . -1.639 0.252 -0.454 18 . 25953 HIE C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . -30.896 . 43.371 . 14.440 . -2.825 2.806 -0.965 19 . 25953 HIE C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . -33.212 . 43.390 . 15.049 . -1.046 3.329 -2.636 20 . 25953 HIE C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . -31.749 . 47.332 . 19.983 . 1.306 -3.476 -0.624 21 . 25953 HIE F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . -27.018 . 46.003 . 13.653 . -4.702 -2.085 2.028 22 . 25953 HIE O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . -28.636 . 43.579 . 13.586 . -4.885 1.795 -0.252 23 . 25953 HIE F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . -26.077 . 44.752 . 15.262 . -5.019 0.174 2.137 24 . 25953 HIE F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . -26.086 . 46.984 . 15.330 . -5.683 -0.985 0.283 25 . 25953 HIE O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -30.204 . 54.791 . 14.637 . 5.530 2.845 2.089 26 . 25953 HIE C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . -32.694 . 49.483 . 20.903 . 3.791 -3.350 -0.672 27 . 25953 HIE C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . -31.618 . 51.628 . 16.399 . 3.236 1.169 1.632 28 . 25953 HIE C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -31.696 . 44.942 . 16.338 . -0.860 1.257 -1.261 29 . 25953 HIE C18 C18 C18 C18 . C . . N 0 . . . 1 no no . . . . -31.970 . 44.294 . 14.972 . -1.837 2.203 -1.967 30 . 25953 HIE C20 C20 C20 C20 . C . . N 0 . . . 1 no no . . . . -29.509 . 43.980 . 14.404 . -3.688 1.682 -0.408 31 . 25953 HIE C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . -32.158 . 45.400 . 13.952 . -2.611 1.428 -3.035 32 . 25953 HIE C23 C23 C23 C23 . C . . N 0 . . . 1 no no . . . . -26.734 . 45.885 . 14.991 . -4.716 -0.897 1.290 33 . 25953 HIE H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -29.677 . 51.185 . 17.290 . 2.593 1.245 -0.423 34 . 25953 HIE HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . -33.824 . 49.476 . 22.627 . 3.063 -5.138 -1.255 35 . 25953 HIE HN1A HN1A HN1A HN1A . H . . N 0 . . . 0 no no . . . . -33.235 . 47.923 . 22.137 . 4.740 -5.048 -1.201 36 . 25953 HIE H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -30.908 . 45.504 . 19.165 . -0.813 -3.479 -0.565 37 . 25953 HIE HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . -30.874 . 51.170 . 19.471 . 4.407 -1.016 -0.072 38 . 25953 HIE H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -29.926 . 49.089 . 17.003 . 1.059 0.285 0.223 39 . 25953 HIE H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -32.054 . 53.007 . 14.798 . 2.988 2.902 2.887 40 . 25953 HIE H10A H10A H10A H10A . H . . N 0 . . . 0 no no . . . . -30.612 . 51.937 . 14.516 . 2.287 3.067 1.259 41 . 25953 HIE H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -29.173 . 53.338 . 15.674 . 4.348 4.427 1.483 42 . 25953 HIE H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -29.522 . 54.929 . 17.332 . 3.778 3.425 -0.713 43 . 25953 HIE H12A H12A H12A H12A . H . . N 0 . . . 0 no no . . . . -31.309 . 54.694 . 17.246 . 5.542 3.516 -0.490 44 . 25953 HIE H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -30.875 . 53.247 . 18.983 . 5.573 1.143 0.229 45 . 25953 HIE H13A H13A H13A H13A . H . . N 0 . . . 0 no no . . . . -29.165 . 52.940 . 18.436 . 4.872 1.308 -1.398 46 . 25953 HIE H19 H19 H19 H19 . H . . N 0 . . . 1 no no . . . . -30.859 . 42.486 . 15.092 . -2.277 3.286 -0.153 47 . 25953 HIE H19A H19A H19A H19A . H . . N 0 . . . 0 no no . . . . -31.169 . 43.093 . 13.411 . -3.456 3.539 -1.468 48 . 25953 HIE H21 H21 H21 H21 . H . . N 0 . . . 1 no no . . . . -34.065 . 43.970 . 15.430 . -0.500 3.889 -1.877 49 . 25953 HIE H21A H21A H21A H21A . H . . N 0 . . . 0 no no . . . . -33.449 . 43.006 . 14.046 . -0.341 2.903 -3.350 50 . 25953 HIE H21B H21B H21B H21B . H . . N 0 . . . 0 no no . . . . -33.010 . 42.547 . 15.726 . -1.733 3.996 -3.157 51 . 25953 HIE H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -32.241 . 46.814 . 20.793 . 1.370 -4.527 -0.863 52 . 25953 HIE HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -29.623 . 55.494 . 14.902 . 6.382 3.225 1.833 53 . 25953 HIE H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . -31.693 . 50.603 . 16.006 . 2.318 0.694 1.979 54 . 25953 HIE H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . -32.598 . 51.981 . 16.753 . 4.082 0.785 2.201 55 . 25953 HIE H17 H17 H17 H17 . H . . N 0 . . . 1 no no . . . . -31.768 . 44.181 . 17.129 . -0.211 1.831 -0.599 56 . 25953 HIE H17A H17A H17A H17A . H . . N 0 . . . 0 no no . . . . -32.436 . 45.733 . 16.526 . -0.255 0.737 -2.004 57 . 25953 HIE H22 H22 H22 H22 . H . . N 0 . . . 1 no no . . . . -32.934 . 46.095 . 14.303 . -3.290 2.105 -3.554 58 . 25953 HIE H22A H22A H22A H22A . H . . N 0 . . . 0 no no . . . . -31.211 . 45.944 . 13.822 . -1.911 0.997 -3.751 59 . 25953 HIE H22B H22B H22B H22B . H . . N 0 . . . 0 no no . . . . -32.465 . 44.963 . 12.990 . -3.184 0.631 -2.562 60 . 25953 HIE 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 C8 N2 no N 1 . 25953 HIE 2 . SING C8 C13 no N 2 . 25953 HIE 3 . SING C8 C9 no N 3 . 25953 HIE 4 . DOUB C5 C6 yes N 4 . 25953 HIE 5 . SING C5 N2 no N 5 . 25953 HIE 6 . SING C5 C4 yes N 6 . 25953 HIE 7 . SING C6 C1 yes N 7 . 25953 HIE 8 . SING C6 C7 no N 8 . 25953 HIE 9 . SING N1 C7 no N 9 . 25953 HIE 10 . SING C2 C3 yes N 10 . 25953 HIE 11 . DOUB C2 C1 yes N 11 . 25953 HIE 12 . DOUB O2 C7 no N 12 . 25953 HIE 13 . SING N3 C3 yes N 13 . 25953 HIE 14 . SING N3 N4 yes N 14 . 25953 HIE 15 . SING N3 C16 yes N 15 . 25953 HIE 16 . DOUB C3 C4 yes N 16 . 25953 HIE 17 . DOUB N4 C14 yes N 17 . 25953 HIE 18 . SING C10 C11 no N 18 . 25953 HIE 19 . SING C10 C9 no N 19 . 25953 HIE 20 . SING C11 C12 no N 20 . 25953 HIE 21 . SING C11 O3 no N 21 . 25953 HIE 22 . SING C12 C13 no N 22 . 25953 HIE 23 . SING C14 C15 yes N 23 . 25953 HIE 24 . SING C14 C23 no N 24 . 25953 HIE 25 . DOUB C15 C16 yes N 25 . 25953 HIE 26 . SING C15 C20 no N 26 . 25953 HIE 27 . SING C16 C17 no N 27 . 25953 HIE 28 . SING C19 C18 no N 28 . 25953 HIE 29 . SING C19 C20 no N 29 . 25953 HIE 30 . SING C21 C18 no N 30 . 25953 HIE 31 . SING F1 C23 no N 31 . 25953 HIE 32 . DOUB O1 C20 no N 32 . 25953 HIE 33 . SING F2 C23 no N 33 . 25953 HIE 34 . SING F3 C23 no N 34 . 25953 HIE 35 . SING C17 C18 no N 35 . 25953 HIE 36 . SING C18 C22 no N 36 . 25953 HIE 37 . SING C8 H8 no N 37 . 25953 HIE 38 . SING N1 HN1 no N 38 . 25953 HIE 39 . SING N1 HN1A no N 39 . 25953 HIE 40 . SING C2 H2 no N 40 . 25953 HIE 41 . SING N2 HN2 no N 41 . 25953 HIE 42 . SING C4 H4 no N 42 . 25953 HIE 43 . SING C10 H10 no N 43 . 25953 HIE 44 . SING C10 H10A no N 44 . 25953 HIE 45 . SING C11 H11 no N 45 . 25953 HIE 46 . SING C12 H12 no N 46 . 25953 HIE 47 . SING C12 H12A no N 47 . 25953 HIE 48 . SING C13 H13 no N 48 . 25953 HIE 49 . SING C13 H13A no N 49 . 25953 HIE 50 . SING C19 H19 no N 50 . 25953 HIE 51 . SING C19 H19A no N 51 . 25953 HIE 52 . SING C21 H21 no N 52 . 25953 HIE 53 . SING C21 H21A no N 53 . 25953 HIE 54 . SING C21 H21B no N 54 . 25953 HIE 55 . SING C1 H1 no N 55 . 25953 HIE 56 . SING O3 HO3 no N 56 . 25953 HIE 57 . SING C9 H9 no N 57 . 25953 HIE 58 . SING C9 H9A no N 58 . 25953 HIE 59 . SING C17 H17 no N 59 . 25953 HIE 60 . SING C17 H17A no N 60 . 25953 HIE 61 . SING C22 H22 no N 61 . 25953 HIE 62 . SING C22 H22A no N 62 . 25953 HIE 63 . SING C22 H22B no N 63 . 25953 HIE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25953 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25953 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25953 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25953 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25953 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25953 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25953 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25953 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25953 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 25953 3 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25953 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25953 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 120 . mM 25953 1 pH 7.4 . pH 25953 1 pressure 1 . atm 25953 1 temperature 298 . K 25953 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25953 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 25953 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25953 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25953 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25953 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25953 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25953 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25953 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25953 3 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 25953 _Software.ID 4 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25953 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25953 4 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25953 _Software.ID 5 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25953 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25953 5 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 25953 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25953 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25953 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 25953 1 2 spectrometer_2 Bruker Avance . 600 . . . 25953 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 25953 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 3 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 4 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 9 '3D 1H-15N NOESY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 10 '3D 1H-13C NOESY-HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25953 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25953 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25953 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25953 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25953 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25953 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25953 1 2 '2D 1H-13C HSQC' . . . 25953 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 3 3 SER HA H 1 4.465 0.004 . . . . . A 535 SER HA . 25953 1 2 . 1 1 3 3 SER HB2 H 1 3.842 0.003 . . . . . A 535 SER HB2 . 25953 1 3 . 1 1 3 3 SER C C 13 174.718 0.000 . . . . . A 535 SER C . 25953 1 4 . 1 1 3 3 SER CA C 13 58.323 0.004 . . . . . A 535 SER CA . 25953 1 5 . 1 1 3 3 SER CB C 13 63.845 0.007 . . . . . A 535 SER CB . 25953 1 6 . 1 1 4 4 GLU H H 1 8.638 0.004 . . . . . A 536 GLU H . 25953 1 7 . 1 1 4 4 GLU HA H 1 4.201 0.001 . . . . . A 536 GLU HA . 25953 1 8 . 1 1 4 4 GLU HB2 H 1 1.833 0.003 . . . . . A 536 GLU HB2 . 25953 1 9 . 1 1 4 4 GLU HB3 H 1 1.872 0.003 . . . . . A 536 GLU HB3 . 25953 1 10 . 1 1 4 4 GLU HG2 H 1 2.111 0.000 . . . . . A 536 GLU HG2 . 25953 1 11 . 1 1 4 4 GLU HG3 H 1 2.023 0.000 . . . . . A 536 GLU HG3 . 25953 1 12 . 1 1 4 4 GLU C C 13 176.241 0.000 . . . . . A 536 GLU C . 25953 1 13 . 1 1 4 4 GLU CA C 13 57.077 0.000 . . . . . A 536 GLU CA . 25953 1 14 . 1 1 4 4 GLU CB C 13 29.832 0.027 . . . . . A 536 GLU CB . 25953 1 15 . 1 1 4 4 GLU CG C 13 36.054 0.016 . . . . . A 536 GLU CG . 25953 1 16 . 1 1 4 4 GLU N N 15 122.899 0.021 . . . . . A 536 GLU N . 25953 1 17 . 1 1 5 5 PHE H H 1 8.266 0.006 . . . . . A 537 PHE H . 25953 1 18 . 1 1 5 5 PHE HA H 1 4.641 0.001 . . . . . A 537 PHE HA . 25953 1 19 . 1 1 5 5 PHE HB2 H 1 2.988 0.002 . . . . . A 537 PHE HB2 . 25953 1 20 . 1 1 5 5 PHE HB3 H 1 3.178 0.002 . . . . . A 537 PHE HB3 . 25953 1 21 . 1 1 5 5 PHE HD1 H 1 7.240 0.000 . . . . . A 537 PHE HD1 . 25953 1 22 . 1 1 5 5 PHE HD2 H 1 7.240 0.000 . . . . . A 537 PHE HD2 . 25953 1 23 . 1 1 5 5 PHE C C 13 176.005 0.000 . . . . . A 537 PHE C . 25953 1 24 . 1 1 5 5 PHE CA C 13 57.804 0.052 . . . . . A 537 PHE CA . 25953 1 25 . 1 1 5 5 PHE CB C 13 39.450 0.012 . . . . . A 537 PHE CB . 25953 1 26 . 1 1 5 5 PHE N N 15 120.390 0.002 . . . . . A 537 PHE N . 25953 1 27 . 1 1 6 6 SER H H 1 8.194 0.006 . . . . . A 538 SER H . 25953 1 28 . 1 1 6 6 SER HA H 1 4.399 0.003 . . . . . A 538 SER HA . 25953 1 29 . 1 1 6 6 SER HB2 H 1 3.841 0.000 . . . . . A 538 SER HB2 . 25953 1 30 . 1 1 6 6 SER HB3 H 1 3.841 0.000 . . . . . A 538 SER HB3 . 25953 1 31 . 1 1 6 6 SER C C 13 174.167 0.000 . . . . . A 538 SER C . 25953 1 32 . 1 1 6 6 SER CA C 13 58.437 0.030 . . . . . A 538 SER CA . 25953 1 33 . 1 1 6 6 SER CB C 13 63.956 0.011 . . . . . A 538 SER CB . 25953 1 34 . 1 1 6 6 SER N N 15 117.148 0.049 . . . . . A 538 SER N . 25953 1 35 . 1 1 7 7 ASP H H 1 8.333 0.003 . . . . . A 539 ASP H . 25953 1 36 . 1 1 7 7 ASP HA H 1 4.586 0.000 . . . . . A 539 ASP HA . 25953 1 37 . 1 1 7 7 ASP HB2 H 1 2.710 0.002 . . . . . A 539 ASP HB2 . 25953 1 38 . 1 1 7 7 ASP HB3 H 1 2.715 0.000 . . . . . A 539 ASP HB3 . 25953 1 39 . 1 1 7 7 ASP C C 13 176.496 0.000 . . . . . A 539 ASP C . 25953 1 40 . 1 1 7 7 ASP CA C 13 54.471 0.025 . . . . . A 539 ASP CA . 25953 1 41 . 1 1 7 7 ASP CB C 13 41.021 0.040 . . . . . A 539 ASP CB . 25953 1 42 . 1 1 7 7 ASP N N 15 122.404 0.011 . . . . . A 539 ASP N . 25953 1 43 . 1 1 8 8 ARG H H 1 8.293 0.004 . . . . . A 540 ARG H . 25953 1 44 . 1 1 8 8 ARG HA H 1 4.363 0.000 . . . . . A 540 ARG HA . 25953 1 45 . 1 1 8 8 ARG HB2 H 1 1.762 0.002 . . . . . A 540 ARG HB2 . 25953 1 46 . 1 1 8 8 ARG HB3 H 1 1.930 0.001 . . . . . A 540 ARG HB3 . 25953 1 47 . 1 1 8 8 ARG HG2 H 1 1.641 0.000 . . . . . A 540 ARG HG2 . 25953 1 48 . 1 1 8 8 ARG HG3 H 1 1.641 0.000 . . . . . A 540 ARG HG3 . 25953 1 49 . 1 1 8 8 ARG HD2 H 1 3.174 0.000 . . . . . A 540 ARG HD2 . 25953 1 50 . 1 1 8 8 ARG HD3 H 1 3.174 0.000 . . . . . A 540 ARG HD3 . 25953 1 51 . 1 1 8 8 ARG C C 13 176.889 0.000 . . . . . A 540 ARG C . 25953 1 52 . 1 1 8 8 ARG CA C 13 56.406 0.043 . . . . . A 540 ARG CA . 25953 1 53 . 1 1 8 8 ARG CB C 13 30.365 0.044 . . . . . A 540 ARG CB . 25953 1 54 . 1 1 8 8 ARG CG C 13 27.050 0.000 . . . . . A 540 ARG CG . 25953 1 55 . 1 1 8 8 ARG CD C 13 43.328 0.000 . . . . . A 540 ARG CD . 25953 1 56 . 1 1 8 8 ARG N N 15 121.337 0.053 . . . . . A 540 ARG N . 25953 1 57 . 1 1 9 9 SER H H 1 8.369 0.005 . . . . . A 541 SER H . 25953 1 58 . 1 1 9 9 SER HA H 1 4.319 0.005 . . . . . A 541 SER HA . 25953 1 59 . 1 1 9 9 SER HB2 H 1 3.882 0.000 . . . . . A 541 SER HB2 . 25953 1 60 . 1 1 9 9 SER C C 13 175.060 0.000 . . . . . A 541 SER C . 25953 1 61 . 1 1 9 9 SER CA C 13 59.655 0.019 . . . . . A 541 SER CA . 25953 1 62 . 1 1 9 9 SER CB C 13 63.417 0.002 . . . . . A 541 SER CB . 25953 1 63 . 1 1 9 9 SER N N 15 116.606 0.030 . . . . . A 541 SER N . 25953 1 64 . 1 1 10 10 ASN H H 1 8.451 0.006 . . . . . A 542 ASN H . 25953 1 65 . 1 1 10 10 ASN HA H 1 4.700 0.002 . . . . . A 542 ASN HA . 25953 1 66 . 1 1 10 10 ASN HB2 H 1 2.828 0.000 . . . . . A 542 ASN HB2 . 25953 1 67 . 1 1 10 10 ASN HB3 H 1 2.832 0.000 . . . . . A 542 ASN HB3 . 25953 1 68 . 1 1 10 10 ASN HD21 H 1 7.688 0.000 . . . . . A 542 ASN HD21 . 25953 1 69 . 1 1 10 10 ASN HD22 H 1 6.885 0.004 . . . . . A 542 ASN HD22 . 25953 1 70 . 1 1 10 10 ASN C C 13 175.903 0.000 . . . . . A 542 ASN C . 25953 1 71 . 1 1 10 10 ASN CA C 13 53.788 0.028 . . . . . A 542 ASN CA . 25953 1 72 . 1 1 10 10 ASN CB C 13 38.728 0.019 . . . . . A 542 ASN CB . 25953 1 73 . 1 1 10 10 ASN N N 15 120.759 0.013 . . . . . A 542 ASN N . 25953 1 74 . 1 1 10 10 ASN ND2 N 15 112.914 0.019 . . . . . A 542 ASN ND2 . 25953 1 75 . 1 1 11 11 GLU H H 1 8.257 0.003 . . . . . A 543 GLU H . 25953 1 76 . 1 1 11 11 GLU HA H 1 3.991 0.004 . . . . . A 543 GLU HA . 25953 1 77 . 1 1 11 11 GLU HB2 H 1 2.026 0.000 . . . . . A 543 GLU HB2 . 25953 1 78 . 1 1 11 11 GLU HB3 H 1 2.029 0.000 . . . . . A 543 GLU HB3 . 25953 1 79 . 1 1 11 11 GLU HG2 H 1 2.220 0.000 . . . . . A 543 GLU HG2 . 25953 1 80 . 1 1 11 11 GLU HG3 H 1 2.220 0.000 . . . . . A 543 GLU HG3 . 25953 1 81 . 1 1 11 11 GLU C C 13 177.658 0.000 . . . . . A 543 GLU C . 25953 1 82 . 1 1 11 11 GLU CA C 13 58.789 0.070 . . . . . A 543 GLU CA . 25953 1 83 . 1 1 11 11 GLU CB C 13 29.754 0.049 . . . . . A 543 GLU CB . 25953 1 84 . 1 1 11 11 GLU CG C 13 36.233 0.000 . . . . . A 543 GLU CG . 25953 1 85 . 1 1 11 11 GLU N N 15 120.886 0.030 . . . . . A 543 GLU N . 25953 1 86 . 1 1 12 12 LEU H H 1 8.104 0.004 . . . . . A 544 LEU H . 25953 1 87 . 1 1 12 12 LEU HA H 1 4.087 0.002 . . . . . A 544 LEU HA . 25953 1 88 . 1 1 12 12 LEU HB2 H 1 1.738 0.001 . . . . . A 544 LEU HB2 . 25953 1 89 . 1 1 12 12 LEU HB3 H 1 1.561 0.001 . . . . . A 544 LEU HB3 . 25953 1 90 . 1 1 12 12 LEU HG H 1 1.670 0.000 . . . . . A 544 LEU HG . 25953 1 91 . 1 1 12 12 LEU HD11 H 1 0.913 0.000 . . . . . A 544 LEU HD11 . 25953 1 92 . 1 1 12 12 LEU HD12 H 1 0.913 0.000 . . . . . A 544 LEU HD12 . 25953 1 93 . 1 1 12 12 LEU HD13 H 1 0.913 0.000 . . . . . A 544 LEU HD13 . 25953 1 94 . 1 1 12 12 LEU HD21 H 1 0.854 0.000 . . . . . A 544 LEU HD21 . 25953 1 95 . 1 1 12 12 LEU HD22 H 1 0.854 0.000 . . . . . A 544 LEU HD22 . 25953 1 96 . 1 1 12 12 LEU HD23 H 1 0.854 0.000 . . . . . A 544 LEU HD23 . 25953 1 97 . 1 1 12 12 LEU C C 13 179.340 0.000 . . . . . A 544 LEU C . 25953 1 98 . 1 1 12 12 LEU CA C 13 57.198 0.034 . . . . . A 544 LEU CA . 25953 1 99 . 1 1 12 12 LEU CB C 13 41.611 0.039 . . . . . A 544 LEU CB . 25953 1 100 . 1 1 12 12 LEU CG C 13 27.135 0.000 . . . . . A 544 LEU CG . 25953 1 101 . 1 1 12 12 LEU CD1 C 13 24.746 0.040 . . . . . A 544 LEU CD1 . 25953 1 102 . 1 1 12 12 LEU CD2 C 13 23.387 0.020 . . . . . A 544 LEU CD2 . 25953 1 103 . 1 1 12 12 LEU N N 15 119.978 0.028 . . . . . A 544 LEU N . 25953 1 104 . 1 1 13 13 GLU H H 1 7.995 0.002 . . . . . A 545 GLU H . 25953 1 105 . 1 1 13 13 GLU HA H 1 4.060 0.000 . . . . . A 545 GLU HA . 25953 1 106 . 1 1 13 13 GLU HB2 H 1 2.048 0.000 . . . . . A 545 GLU HB2 . 25953 1 107 . 1 1 13 13 GLU HB3 H 1 2.059 0.000 . . . . . A 545 GLU HB3 . 25953 1 108 . 1 1 13 13 GLU HG2 H 1 2.311 0.000 . . . . . A 545 GLU HG2 . 25953 1 109 . 1 1 13 13 GLU HG3 H 1 2.300 0.000 . . . . . A 545 GLU HG3 . 25953 1 110 . 1 1 13 13 GLU C C 13 178.371 0.000 . . . . . A 545 GLU C . 25953 1 111 . 1 1 13 13 GLU CA C 13 58.243 0.007 . . . . . A 545 GLU CA . 25953 1 112 . 1 1 13 13 GLU CB C 13 29.565 0.018 . . . . . A 545 GLU CB . 25953 1 113 . 1 1 13 13 GLU CG C 13 36.372 0.000 . . . . . A 545 GLU CG . 25953 1 114 . 1 1 13 13 GLU N N 15 120.432 0.019 . . . . . A 545 GLU N . 25953 1 115 . 1 1 14 14 ILE H H 1 7.828 0.004 . . . . . A 546 ILE H . 25953 1 116 . 1 1 14 14 ILE HA H 1 3.624 0.001 . . . . . A 546 ILE HA . 25953 1 117 . 1 1 14 14 ILE HB H 1 1.796 0.011 . . . . . A 546 ILE HB . 25953 1 118 . 1 1 14 14 ILE HG12 H 1 1.236 0.001 . . . . . A 546 ILE HG12 . 25953 1 119 . 1 1 14 14 ILE HG13 H 1 0.807 0.006 . . . . . A 546 ILE HG13 . 25953 1 120 . 1 1 14 14 ILE HG21 H 1 0.715 0.001 . . . . . A 546 ILE HG21 . 25953 1 121 . 1 1 14 14 ILE HG22 H 1 0.715 0.001 . . . . . A 546 ILE HG22 . 25953 1 122 . 1 1 14 14 ILE HG23 H 1 0.715 0.001 . . . . . A 546 ILE HG23 . 25953 1 123 . 1 1 14 14 ILE HD11 H 1 0.435 0.005 . . . . . A 546 ILE HD11 . 25953 1 124 . 1 1 14 14 ILE HD12 H 1 0.435 0.005 . . . . . A 546 ILE HD12 . 25953 1 125 . 1 1 14 14 ILE HD13 H 1 0.435 0.005 . . . . . A 546 ILE HD13 . 25953 1 126 . 1 1 14 14 ILE C C 13 178.857 0.000 . . . . . A 546 ILE C . 25953 1 127 . 1 1 14 14 ILE CA C 13 63.839 0.044 . . . . . A 546 ILE CA . 25953 1 128 . 1 1 14 14 ILE CB C 13 37.654 0.028 . . . . . A 546 ILE CB . 25953 1 129 . 1 1 14 14 ILE CG1 C 13 28.018 0.071 . . . . . A 546 ILE CG1 . 25953 1 130 . 1 1 14 14 ILE CG2 C 13 17.576 0.025 . . . . . A 546 ILE CG2 . 25953 1 131 . 1 1 14 14 ILE CD1 C 13 11.646 0.007 . . . . . A 546 ILE CD1 . 25953 1 132 . 1 1 14 14 ILE N N 15 119.751 0.017 . . . . . A 546 ILE N . 25953 1 133 . 1 1 15 15 ARG H H 1 8.313 0.003 . . . . . A 547 ARG H . 25953 1 134 . 1 1 15 15 ARG HA H 1 4.357 0.000 . . . . . A 547 ARG HA . 25953 1 135 . 1 1 15 15 ARG HB2 H 1 1.779 0.000 . . . . . A 547 ARG HB2 . 25953 1 136 . 1 1 15 15 ARG HB3 H 1 1.776 0.000 . . . . . A 547 ARG HB3 . 25953 1 137 . 1 1 15 15 ARG HG2 H 1 1.624 0.000 . . . . . A 547 ARG HG2 . 25953 1 138 . 1 1 15 15 ARG HG3 H 1 1.675 0.000 . . . . . A 547 ARG HG3 . 25953 1 139 . 1 1 15 15 ARG HD2 H 1 3.171 0.000 . . . . . A 547 ARG HD2 . 25953 1 140 . 1 1 15 15 ARG HD3 H 1 3.111 0.000 . . . . . A 547 ARG HD3 . 25953 1 141 . 1 1 15 15 ARG C C 13 176.842 0.000 . . . . . A 547 ARG C . 25953 1 142 . 1 1 15 15 ARG CA C 13 57.875 0.062 . . . . . A 547 ARG CA . 25953 1 143 . 1 1 15 15 ARG CB C 13 30.460 0.048 . . . . . A 547 ARG CB . 25953 1 144 . 1 1 15 15 ARG CG C 13 28.141 0.000 . . . . . A 547 ARG CG . 25953 1 145 . 1 1 15 15 ARG CD C 13 43.338 0.009 . . . . . A 547 ARG CD . 25953 1 146 . 1 1 15 15 ARG N N 15 120.304 0.049 . . . . . A 547 ARG N . 25953 1 147 . 1 1 16 16 GLY H H 1 7.823 0.007 . . . . . A 548 GLY H . 25953 1 148 . 1 1 16 16 GLY HA2 H 1 3.887 0.000 . . . . . A 548 GLY HA2 . 25953 1 149 . 1 1 16 16 GLY HA3 H 1 4.116 0.001 . . . . . A 548 GLY HA3 . 25953 1 150 . 1 1 16 16 GLY C C 13 175.105 0.000 . . . . . A 548 GLY C . 25953 1 151 . 1 1 16 16 GLY CA C 13 45.460 0.017 . . . . . A 548 GLY CA . 25953 1 152 . 1 1 16 16 GLY N N 15 104.777 0.063 . . . . . A 548 GLY N . 25953 1 153 . 1 1 17 17 LYS H H 1 7.257 0.004 . . . . . A 549 LYS H . 25953 1 154 . 1 1 17 17 LYS HA H 1 4.377 0.006 . . . . . A 549 LYS HA . 25953 1 155 . 1 1 17 17 LYS HB2 H 1 1.808 0.000 . . . . . A 549 LYS HB2 . 25953 1 156 . 1 1 17 17 LYS HB3 H 1 1.808 0.000 . . . . . A 549 LYS HB3 . 25953 1 157 . 1 1 17 17 LYS HG2 H 1 1.730 0.000 . . . . . A 549 LYS HG2 . 25953 1 158 . 1 1 17 17 LYS HG3 H 1 1.592 0.000 . . . . . A 549 LYS HG3 . 25953 1 159 . 1 1 17 17 LYS HE2 H 1 3.039 0.000 . . . . . A 549 LYS HE2 . 25953 1 160 . 1 1 17 17 LYS HE3 H 1 2.936 0.000 . . . . . A 549 LYS HE3 . 25953 1 161 . 1 1 17 17 LYS C C 13 175.156 0.000 . . . . . A 549 LYS C . 25953 1 162 . 1 1 17 17 LYS CA C 13 57.373 0.049 . . . . . A 549 LYS CA . 25953 1 163 . 1 1 17 17 LYS CB C 13 32.147 0.008 . . . . . A 549 LYS CB . 25953 1 164 . 1 1 17 17 LYS CG C 13 25.321 0.032 . . . . . A 549 LYS CG . 25953 1 165 . 1 1 17 17 LYS CD C 13 28.694 0.000 . . . . . A 549 LYS CD . 25953 1 166 . 1 1 17 17 LYS CE C 13 42.335 0.043 . . . . . A 549 LYS CE . 25953 1 167 . 1 1 17 17 LYS N N 15 122.134 0.015 . . . . . A 549 LYS N . 25953 1 168 . 1 1 18 18 TYR H H 1 8.108 0.008 . . . . . A 550 TYR H . 25953 1 169 . 1 1 18 18 TYR HA H 1 5.758 0.001 . . . . . A 550 TYR HA . 25953 1 170 . 1 1 18 18 TYR HB2 H 1 3.091 0.000 . . . . . A 550 TYR HB2 . 25953 1 171 . 1 1 18 18 TYR HB3 H 1 3.091 0.000 . . . . . A 550 TYR HB3 . 25953 1 172 . 1 1 18 18 TYR HD1 H 1 7.028 0.000 . . . . . A 550 TYR HD1 . 25953 1 173 . 1 1 18 18 TYR HD2 H 1 7.028 0.000 . . . . . A 550 TYR HD2 . 25953 1 174 . 1 1 18 18 TYR HE1 H 1 6.798 0.000 . . . . . A 550 TYR HE1 . 25953 1 175 . 1 1 18 18 TYR HE2 H 1 6.798 0.000 . . . . . A 550 TYR HE2 . 25953 1 176 . 1 1 18 18 TYR C C 13 174.650 0.000 . . . . . A 550 TYR C . 25953 1 177 . 1 1 18 18 TYR CA C 13 56.030 0.078 . . . . . A 550 TYR CA . 25953 1 178 . 1 1 18 18 TYR CB C 13 42.227 0.017 . . . . . A 550 TYR CB . 25953 1 179 . 1 1 18 18 TYR CD2 C 13 133.423 0.000 . . . . . A 550 TYR CD2 . 25953 1 180 . 1 1 18 18 TYR CE2 C 13 118.222 0.000 . . . . . A 550 TYR CE2 . 25953 1 181 . 1 1 18 18 TYR N N 15 117.482 0.049 . . . . . A 550 TYR N . 25953 1 182 . 1 1 19 19 VAL H H 1 8.549 0.003 . . . . . A 551 VAL H . 25953 1 183 . 1 1 19 19 VAL HA H 1 4.459 0.005 . . . . . A 551 VAL HA . 25953 1 184 . 1 1 19 19 VAL HB H 1 2.150 0.000 . . . . . A 551 VAL HB . 25953 1 185 . 1 1 19 19 VAL HG11 H 1 1.102 0.000 . . . . . A 551 VAL HG11 . 25953 1 186 . 1 1 19 19 VAL HG12 H 1 1.102 0.000 . . . . . A 551 VAL HG12 . 25953 1 187 . 1 1 19 19 VAL HG13 H 1 1.102 0.000 . . . . . A 551 VAL HG13 . 25953 1 188 . 1 1 19 19 VAL HG21 H 1 1.060 0.000 . . . . . A 551 VAL HG21 . 25953 1 189 . 1 1 19 19 VAL HG22 H 1 1.060 0.000 . . . . . A 551 VAL HG22 . 25953 1 190 . 1 1 19 19 VAL HG23 H 1 1.060 0.000 . . . . . A 551 VAL HG23 . 25953 1 191 . 1 1 19 19 VAL C C 13 174.974 0.000 . . . . . A 551 VAL C . 25953 1 192 . 1 1 19 19 VAL CA C 13 60.038 0.063 . . . . . A 551 VAL CA . 25953 1 193 . 1 1 19 19 VAL CB C 13 36.793 0.020 . . . . . A 551 VAL CB . 25953 1 194 . 1 1 19 19 VAL CG1 C 13 21.877 0.001 . . . . . A 551 VAL CG1 . 25953 1 195 . 1 1 19 19 VAL CG2 C 13 22.775 0.017 . . . . . A 551 VAL CG2 . 25953 1 196 . 1 1 19 19 VAL N N 15 117.964 0.108 . . . . . A 551 VAL N . 25953 1 197 . 1 1 20 20 VAL H H 1 8.642 0.007 . . . . . A 552 VAL H . 25953 1 198 . 1 1 20 20 VAL HA H 1 4.159 0.000 . . . . . A 552 VAL HA . 25953 1 199 . 1 1 20 20 VAL HB H 1 1.872 0.001 . . . . . A 552 VAL HB . 25953 1 200 . 1 1 20 20 VAL HG11 H 1 1.010 0.000 . . . . . A 552 VAL HG11 . 25953 1 201 . 1 1 20 20 VAL HG12 H 1 1.010 0.000 . . . . . A 552 VAL HG12 . 25953 1 202 . 1 1 20 20 VAL HG13 H 1 1.010 0.000 . . . . . A 552 VAL HG13 . 25953 1 203 . 1 1 20 20 VAL HG21 H 1 1.044 0.000 . . . . . A 552 VAL HG21 . 25953 1 204 . 1 1 20 20 VAL HG22 H 1 1.044 0.000 . . . . . A 552 VAL HG22 . 25953 1 205 . 1 1 20 20 VAL HG23 H 1 1.044 0.000 . . . . . A 552 VAL HG23 . 25953 1 206 . 1 1 20 20 VAL C C 13 175.545 0.000 . . . . . A 552 VAL C . 25953 1 207 . 1 1 20 20 VAL CA C 13 63.152 0.039 . . . . . A 552 VAL CA . 25953 1 208 . 1 1 20 20 VAL CB C 13 31.958 0.036 . . . . . A 552 VAL CB . 25953 1 209 . 1 1 20 20 VAL CG1 C 13 21.150 0.006 . . . . . A 552 VAL CG1 . 25953 1 210 . 1 1 20 20 VAL CG2 C 13 22.369 0.045 . . . . . A 552 VAL CG2 . 25953 1 211 . 1 1 20 20 VAL N N 15 126.679 0.028 . . . . . A 552 VAL N . 25953 1 212 . 1 1 21 21 VAL H H 1 8.341 0.003 . . . . . A 553 VAL H . 25953 1 213 . 1 1 21 21 VAL HA H 1 2.459 0.000 . . . . . A 553 VAL HA . 25953 1 214 . 1 1 21 21 VAL HB H 1 1.463 0.000 . . . . . A 553 VAL HB . 25953 1 215 . 1 1 21 21 VAL HG11 H 1 -0.362 0.000 . . . . . A 553 VAL HG11 . 25953 1 216 . 1 1 21 21 VAL HG12 H 1 -0.362 0.000 . . . . . A 553 VAL HG12 . 25953 1 217 . 1 1 21 21 VAL HG13 H 1 -0.362 0.000 . . . . . A 553 VAL HG13 . 25953 1 218 . 1 1 21 21 VAL HG21 H 1 0.317 0.000 . . . . . A 553 VAL HG21 . 25953 1 219 . 1 1 21 21 VAL HG22 H 1 0.317 0.000 . . . . . A 553 VAL HG22 . 25953 1 220 . 1 1 21 21 VAL HG23 H 1 0.317 0.000 . . . . . A 553 VAL HG23 . 25953 1 221 . 1 1 21 21 VAL CA C 13 61.168 0.000 . . . . . A 553 VAL CA . 25953 1 222 . 1 1 21 21 VAL CB C 13 31.384 0.000 . . . . . A 553 VAL CB . 25953 1 223 . 1 1 21 21 VAL CG1 C 13 20.461 0.000 . . . . . A 553 VAL CG1 . 25953 1 224 . 1 1 21 21 VAL CG2 C 13 20.151 0.000 . . . . . A 553 VAL CG2 . 25953 1 225 . 1 1 21 21 VAL N N 15 129.744 0.027 . . . . . A 553 VAL N . 25953 1 226 . 1 1 22 22 PRO HA H 1 4.388 0.004 . . . . . A 554 PRO HA . 25953 1 227 . 1 1 22 22 PRO HB2 H 1 1.887 0.002 . . . . . A 554 PRO HB2 . 25953 1 228 . 1 1 22 22 PRO HB3 H 1 2.282 0.002 . . . . . A 554 PRO HB3 . 25953 1 229 . 1 1 22 22 PRO HG2 H 1 1.889 0.000 . . . . . A 554 PRO HG2 . 25953 1 230 . 1 1 22 22 PRO HG3 H 1 1.889 0.000 . . . . . A 554 PRO HG3 . 25953 1 231 . 1 1 22 22 PRO HD2 H 1 2.797 0.005 . . . . . A 554 PRO HD2 . 25953 1 232 . 1 1 22 22 PRO HD3 H 1 3.276 0.006 . . . . . A 554 PRO HD3 . 25953 1 233 . 1 1 22 22 PRO C C 13 178.374 0.000 . . . . . A 554 PRO C . 25953 1 234 . 1 1 22 22 PRO CA C 13 62.576 0.042 . . . . . A 554 PRO CA . 25953 1 235 . 1 1 22 22 PRO CB C 13 32.755 0.028 . . . . . A 554 PRO CB . 25953 1 236 . 1 1 22 22 PRO CG C 13 27.055 0.041 . . . . . A 554 PRO CG . 25953 1 237 . 1 1 22 22 PRO CD C 13 51.907 0.022 . . . . . A 554 PRO CD . 25953 1 238 . 1 1 23 23 GLU H H 1 8.904 0.006 . . . . . A 555 GLU H . 25953 1 239 . 1 1 23 23 GLU HA H 1 4.054 0.001 . . . . . A 555 GLU HA . 25953 1 240 . 1 1 23 23 GLU HB2 H 1 2.076 0.000 . . . . . A 555 GLU HB2 . 25953 1 241 . 1 1 23 23 GLU HB3 H 1 2.076 0.000 . . . . . A 555 GLU HB3 . 25953 1 242 . 1 1 23 23 GLU HG2 H 1 2.314 0.000 . . . . . A 555 GLU HG2 . 25953 1 243 . 1 1 23 23 GLU HG3 H 1 2.302 0.000 . . . . . A 555 GLU HG3 . 25953 1 244 . 1 1 23 23 GLU C C 13 176.757 0.000 . . . . . A 555 GLU C . 25953 1 245 . 1 1 23 23 GLU CA C 13 58.501 0.044 . . . . . A 555 GLU CA . 25953 1 246 . 1 1 23 23 GLU CB C 13 29.413 0.015 . . . . . A 555 GLU CB . 25953 1 247 . 1 1 23 23 GLU CG C 13 36.155 0.000 . . . . . A 555 GLU CG . 25953 1 248 . 1 1 23 23 GLU N N 15 122.440 0.034 . . . . . A 555 GLU N . 25953 1 249 . 1 1 24 24 THR H H 1 7.160 0.002 . . . . . A 556 THR H . 25953 1 250 . 1 1 24 24 THR HA H 1 4.152 0.003 . . . . . A 556 THR HA . 25953 1 251 . 1 1 24 24 THR HB H 1 4.486 0.000 . . . . . A 556 THR HB . 25953 1 252 . 1 1 24 24 THR HG21 H 1 1.252 0.001 . . . . . A 556 THR HG21 . 25953 1 253 . 1 1 24 24 THR HG22 H 1 1.252 0.001 . . . . . A 556 THR HG22 . 25953 1 254 . 1 1 24 24 THR HG23 H 1 1.252 0.001 . . . . . A 556 THR HG23 . 25953 1 255 . 1 1 24 24 THR C C 13 175.161 0.000 . . . . . A 556 THR C . 25953 1 256 . 1 1 24 24 THR CA C 13 61.379 0.033 . . . . . A 556 THR CA . 25953 1 257 . 1 1 24 24 THR CB C 13 68.976 0.045 . . . . . A 556 THR CB . 25953 1 258 . 1 1 24 24 THR CG2 C 13 22.136 0.006 . . . . . A 556 THR CG2 . 25953 1 259 . 1 1 24 24 THR N N 15 104.703 0.035 . . . . . A 556 THR N . 25953 1 260 . 1 1 25 25 SER H H 1 7.405 0.003 . . . . . A 557 SER H . 25953 1 261 . 1 1 25 25 SER HA H 1 4.529 0.002 . . . . . A 557 SER HA . 25953 1 262 . 1 1 25 25 SER HB2 H 1 3.823 0.001 . . . . . A 557 SER HB2 . 25953 1 263 . 1 1 25 25 SER HB3 H 1 3.824 0.000 . . . . . A 557 SER HB3 . 25953 1 264 . 1 1 25 25 SER C C 13 175.325 0.000 . . . . . A 557 SER C . 25953 1 265 . 1 1 25 25 SER CA C 13 58.036 0.082 . . . . . A 557 SER CA . 25953 1 266 . 1 1 25 25 SER CB C 13 63.214 0.033 . . . . . A 557 SER CB . 25953 1 267 . 1 1 25 25 SER N N 15 116.705 0.018 . . . . . A 557 SER N . 25953 1 268 . 1 1 26 26 GLN H H 1 8.915 0.009 . . . . . A 558 GLN H . 25953 1 269 . 1 1 26 26 GLN HA H 1 4.169 0.001 . . . . . A 558 GLN HA . 25953 1 270 . 1 1 26 26 GLN HB2 H 1 2.067 0.000 . . . . . A 558 GLN HB2 . 25953 1 271 . 1 1 26 26 GLN HB3 H 1 2.082 0.000 . . . . . A 558 GLN HB3 . 25953 1 272 . 1 1 26 26 GLN HG2 H 1 2.407 0.000 . . . . . A 558 GLN HG2 . 25953 1 273 . 1 1 26 26 GLN HG3 H 1 2.400 0.000 . . . . . A 558 GLN HG3 . 25953 1 274 . 1 1 26 26 GLN HE21 H 1 6.837 0.001 . . . . . A 558 GLN HE21 . 25953 1 275 . 1 1 26 26 GLN HE22 H 1 7.517 0.001 . . . . . A 558 GLN HE22 . 25953 1 276 . 1 1 26 26 GLN C C 13 176.491 0.000 . . . . . A 558 GLN C . 25953 1 277 . 1 1 26 26 GLN CA C 13 57.594 0.008 . . . . . A 558 GLN CA . 25953 1 278 . 1 1 26 26 GLN CB C 13 28.773 0.024 . . . . . A 558 GLN CB . 25953 1 279 . 1 1 26 26 GLN CG C 13 34.009 0.000 . . . . . A 558 GLN CG . 25953 1 280 . 1 1 26 26 GLN N N 15 127.356 0.023 . . . . . A 558 GLN N . 25953 1 281 . 1 1 26 26 GLN NE2 N 15 112.733 0.018 . . . . . A 558 GLN NE2 . 25953 1 282 . 1 1 27 27 ASP H H 1 8.275 0.003 . . . . . A 559 ASP H . 25953 1 283 . 1 1 27 27 ASP HA H 1 4.485 0.001 . . . . . A 559 ASP HA . 25953 1 284 . 1 1 27 27 ASP HB2 H 1 2.627 0.002 . . . . . A 559 ASP HB2 . 25953 1 285 . 1 1 27 27 ASP HB3 H 1 2.803 0.000 . . . . . A 559 ASP HB3 . 25953 1 286 . 1 1 27 27 ASP C C 13 175.554 0.000 . . . . . A 559 ASP C . 25953 1 287 . 1 1 27 27 ASP CA C 13 53.203 0.037 . . . . . A 559 ASP CA . 25953 1 288 . 1 1 27 27 ASP CB C 13 40.526 0.007 . . . . . A 559 ASP CB . 25953 1 289 . 1 1 27 27 ASP N N 15 116.840 0.034 . . . . . A 559 ASP N . 25953 1 290 . 1 1 28 28 MET H H 1 7.935 0.003 . . . . . A 560 MET H . 25953 1 291 . 1 1 28 28 MET HA H 1 3.899 0.008 . . . . . A 560 MET HA . 25953 1 292 . 1 1 28 28 MET HB2 H 1 1.787 0.002 . . . . . A 560 MET HB2 . 25953 1 293 . 1 1 28 28 MET HB3 H 1 2.332 0.003 . . . . . A 560 MET HB3 . 25953 1 294 . 1 1 28 28 MET HG2 H 1 2.062 0.000 . . . . . A 560 MET HG2 . 25953 1 295 . 1 1 28 28 MET HG3 H 1 2.123 0.000 . . . . . A 560 MET HG3 . 25953 1 296 . 1 1 28 28 MET HE1 H 1 1.074 0.000 . . . . . A 560 MET HE1 . 25953 1 297 . 1 1 28 28 MET HE2 H 1 1.074 0.000 . . . . . A 560 MET HE2 . 25953 1 298 . 1 1 28 28 MET HE3 H 1 1.074 0.000 . . . . . A 560 MET HE3 . 25953 1 299 . 1 1 28 28 MET C C 13 175.044 0.000 . . . . . A 560 MET C . 25953 1 300 . 1 1 28 28 MET CA C 13 56.400 0.041 . . . . . A 560 MET CA . 25953 1 301 . 1 1 28 28 MET CB C 13 30.933 0.040 . . . . . A 560 MET CB . 25953 1 302 . 1 1 28 28 MET CG C 13 32.096 0.000 . . . . . A 560 MET CG . 25953 1 303 . 1 1 28 28 MET CE C 13 16.567 0.000 . . . . . A 560 MET CE . 25953 1 304 . 1 1 28 28 MET N N 15 112.866 0.050 . . . . . A 560 MET N . 25953 1 305 . 1 1 29 29 ALA H H 1 7.910 0.002 . . . . . A 561 ALA H . 25953 1 306 . 1 1 29 29 ALA HA H 1 5.911 0.001 . . . . . A 561 ALA HA . 25953 1 307 . 1 1 29 29 ALA HB1 H 1 1.137 0.003 . . . . . A 561 ALA HB1 . 25953 1 308 . 1 1 29 29 ALA HB2 H 1 1.137 0.003 . . . . . A 561 ALA HB2 . 25953 1 309 . 1 1 29 29 ALA HB3 H 1 1.137 0.003 . . . . . A 561 ALA HB3 . 25953 1 310 . 1 1 29 29 ALA C C 13 176.577 0.000 . . . . . A 561 ALA C . 25953 1 311 . 1 1 29 29 ALA CA C 13 50.977 0.074 . . . . . A 561 ALA CA . 25953 1 312 . 1 1 29 29 ALA CB C 13 23.287 0.028 . . . . . A 561 ALA CB . 25953 1 313 . 1 1 29 29 ALA N N 15 122.207 0.019 . . . . . A 561 ALA N . 25953 1 314 . 1 1 30 30 PHE H H 1 8.075 0.002 . . . . . A 562 PHE H . 25953 1 315 . 1 1 30 30 PHE HA H 1 4.636 0.002 . . . . . A 562 PHE HA . 25953 1 316 . 1 1 30 30 PHE HB2 H 1 2.761 0.002 . . . . . A 562 PHE HB2 . 25953 1 317 . 1 1 30 30 PHE HB3 H 1 2.233 0.000 . . . . . A 562 PHE HB3 . 25953 1 318 . 1 1 30 30 PHE C C 13 170.988 0.000 . . . . . A 562 PHE C . 25953 1 319 . 1 1 30 30 PHE CA C 13 56.230 0.100 . . . . . A 562 PHE CA . 25953 1 320 . 1 1 30 30 PHE CB C 13 41.046 0.013 . . . . . A 562 PHE CB . 25953 1 321 . 1 1 30 30 PHE N N 15 117.027 0.014 . . . . . A 562 PHE N . 25953 1 322 . 1 1 31 31 LYS H H 1 8.392 0.004 . . . . . A 563 LYS H . 25953 1 323 . 1 1 31 31 LYS HA H 1 4.500 0.002 . . . . . A 563 LYS HA . 25953 1 324 . 1 1 31 31 LYS HB2 H 1 1.415 0.001 . . . . . A 563 LYS HB2 . 25953 1 325 . 1 1 31 31 LYS HB3 H 1 1.420 0.000 . . . . . A 563 LYS HB3 . 25953 1 326 . 1 1 31 31 LYS HG2 H 1 0.958 0.000 . . . . . A 563 LYS HG2 . 25953 1 327 . 1 1 31 31 LYS HG3 H 1 0.960 0.000 . . . . . A 563 LYS HG3 . 25953 1 328 . 1 1 31 31 LYS HD2 H 1 1.504 0.000 . . . . . A 563 LYS HD2 . 25953 1 329 . 1 1 31 31 LYS HD3 H 1 1.501 0.000 . . . . . A 563 LYS HD3 . 25953 1 330 . 1 1 31 31 LYS HE2 H 1 2.850 0.000 . . . . . A 563 LYS HE2 . 25953 1 331 . 1 1 31 31 LYS HE3 H 1 2.849 0.000 . . . . . A 563 LYS HE3 . 25953 1 332 . 1 1 31 31 LYS C C 13 176.093 0.000 . . . . . A 563 LYS C . 25953 1 333 . 1 1 31 31 LYS CA C 13 53.802 0.076 . . . . . A 563 LYS CA . 25953 1 334 . 1 1 31 31 LYS CB C 13 33.679 0.018 . . . . . A 563 LYS CB . 25953 1 335 . 1 1 31 31 LYS CG C 13 24.366 0.000 . . . . . A 563 LYS CG . 25953 1 336 . 1 1 31 31 LYS CD C 13 29.224 0.000 . . . . . A 563 LYS CD . 25953 1 337 . 1 1 31 31 LYS CE C 13 41.649 0.000 . . . . . A 563 LYS CE . 25953 1 338 . 1 1 31 31 LYS N N 15 120.420 0.028 . . . . . A 563 LYS N . 25953 1 339 . 1 1 32 32 CY2 H H 1 8.456 0.004 . . . . . A 564 CY2 H . 25953 1 340 . 1 1 32 32 CY2 HA H 1 4.639 0.000 . . . . . A 564 CY2 HA . 25953 1 341 . 1 1 32 32 CY2 HB2 H 1 3.448 0.000 . . . . . A 564 CY2 HB2 . 25953 1 342 . 1 1 32 32 CY2 HB3 H 1 2.257 0.000 . . . . . A 564 CY2 HB3 . 25953 1 343 . 1 1 32 32 CY2 C C 13 175.820 0.000 . . . . . A 564 CY2 C . 25953 1 344 . 1 1 32 32 CY2 CA C 13 57.545 0.055 . . . . . A 564 CY2 CA . 25953 1 345 . 1 1 32 32 CY2 CB C 13 30.650 0.041 . . . . . A 564 CY2 CB . 25953 1 346 . 1 1 32 32 CY2 N N 15 132.535 0.021 . . . . . A 564 CY2 N . 25953 1 347 . 1 1 33 33 PRO HA H 1 4.380 0.003 . . . . . A 565 PRO HA . 25953 1 348 . 1 1 33 33 PRO HB2 H 1 2.446 0.005 . . . . . A 565 PRO HB2 . 25953 1 349 . 1 1 33 33 PRO HB3 H 1 1.939 0.005 . . . . . A 565 PRO HB3 . 25953 1 350 . 1 1 33 33 PRO HG2 H 1 1.420 0.000 . . . . . A 565 PRO HG2 . 25953 1 351 . 1 1 33 33 PRO HG3 H 1 1.771 0.000 . . . . . A 565 PRO HG3 . 25953 1 352 . 1 1 33 33 PRO HD2 H 1 3.711 0.000 . . . . . A 565 PRO HD2 . 25953 1 353 . 1 1 33 33 PRO HD3 H 1 4.453 0.000 . . . . . A 565 PRO HD3 . 25953 1 354 . 1 1 33 33 PRO C C 13 177.300 0.000 . . . . . A 565 PRO C . 25953 1 355 . 1 1 33 33 PRO CA C 13 64.393 0.014 . . . . . A 565 PRO CA . 25953 1 356 . 1 1 33 33 PRO CB C 13 33.005 0.025 . . . . . A 565 PRO CB . 25953 1 357 . 1 1 33 33 PRO CG C 13 27.715 0.000 . . . . . A 565 PRO CG . 25953 1 358 . 1 1 33 33 PRO CD C 13 52.309 0.029 . . . . . A 565 PRO CD . 25953 1 359 . 1 1 34 34 ILE H H 1 8.528 0.003 . . . . . A 566 ILE H . 25953 1 360 . 1 1 34 34 ILE HA H 1 4.131 0.001 . . . . . A 566 ILE HA . 25953 1 361 . 1 1 34 34 ILE HB H 1 2.014 0.005 . . . . . A 566 ILE HB . 25953 1 362 . 1 1 34 34 ILE HG12 H 1 1.421 0.000 . . . . . A 566 ILE HG12 . 25953 1 363 . 1 1 34 34 ILE HG13 H 1 1.883 0.000 . . . . . A 566 ILE HG13 . 25953 1 364 . 1 1 34 34 ILE HG21 H 1 1.040 0.000 . . . . . A 566 ILE HG21 . 25953 1 365 . 1 1 34 34 ILE HG22 H 1 1.040 0.000 . . . . . A 566 ILE HG22 . 25953 1 366 . 1 1 34 34 ILE HG23 H 1 1.040 0.000 . . . . . A 566 ILE HG23 . 25953 1 367 . 1 1 34 34 ILE HD11 H 1 0.956 0.000 . . . . . A 566 ILE HD11 . 25953 1 368 . 1 1 34 34 ILE HD12 H 1 0.956 0.000 . . . . . A 566 ILE HD12 . 25953 1 369 . 1 1 34 34 ILE HD13 H 1 0.956 0.000 . . . . . A 566 ILE HD13 . 25953 1 370 . 1 1 34 34 ILE C C 13 176.361 0.000 . . . . . A 566 ILE C . 25953 1 371 . 1 1 34 34 ILE CA C 13 63.699 0.074 . . . . . A 566 ILE CA . 25953 1 372 . 1 1 34 34 ILE CB C 13 38.797 0.023 . . . . . A 566 ILE CB . 25953 1 373 . 1 1 34 34 ILE CG1 C 13 28.706 0.048 . . . . . A 566 ILE CG1 . 25953 1 374 . 1 1 34 34 ILE CG2 C 13 16.753 0.026 . . . . . A 566 ILE CG2 . 25953 1 375 . 1 1 34 34 ILE CD1 C 13 13.290 0.082 . . . . . A 566 ILE CD1 . 25953 1 376 . 1 1 34 34 ILE N N 15 118.529 0.021 . . . . . A 566 ILE N . 25953 1 377 . 1 1 35 35 CY2 H H 1 7.770 0.003 . . . . . A 567 CY2 H . 25953 1 378 . 1 1 35 35 CY2 HA H 1 4.932 0.000 . . . . . A 567 CY2 HA . 25953 1 379 . 1 1 35 35 CY2 HB2 H 1 3.316 0.000 . . . . . A 567 CY2 HB2 . 25953 1 380 . 1 1 35 35 CY2 HB3 H 1 3.055 0.003 . . . . . A 567 CY2 HB3 . 25953 1 381 . 1 1 35 35 CY2 C C 13 176.175 0.000 . . . . . A 567 CY2 C . 25953 1 382 . 1 1 35 35 CY2 CA C 13 58.801 0.049 . . . . . A 567 CY2 CA . 25953 1 383 . 1 1 35 35 CY2 CB C 13 31.243 0.011 . . . . . A 567 CY2 CB . 25953 1 384 . 1 1 35 35 CY2 N N 15 116.646 0.023 . . . . . A 567 CY2 N . 25953 1 385 . 1 1 36 36 LYS H H 1 8.038 0.002 . . . . . A 568 LYS H . 25953 1 386 . 1 1 36 36 LYS HA H 1 4.015 0.001 . . . . . A 568 LYS HA . 25953 1 387 . 1 1 36 36 LYS HB2 H 1 2.268 0.007 . . . . . A 568 LYS HB2 . 25953 1 388 . 1 1 36 36 LYS HB3 H 1 2.004 0.003 . . . . . A 568 LYS HB3 . 25953 1 389 . 1 1 36 36 LYS HG2 H 1 1.254 0.000 . . . . . A 568 LYS HG2 . 25953 1 390 . 1 1 36 36 LYS HG3 H 1 1.328 0.000 . . . . . A 568 LYS HG3 . 25953 1 391 . 1 1 36 36 LYS HD2 H 1 1.541 0.000 . . . . . A 568 LYS HD2 . 25953 1 392 . 1 1 36 36 LYS HD3 H 1 1.617 0.000 . . . . . A 568 LYS HD3 . 25953 1 393 . 1 1 36 36 LYS HE2 H 1 2.987 0.000 . . . . . A 568 LYS HE2 . 25953 1 394 . 1 1 36 36 LYS HE3 H 1 2.987 0.000 . . . . . A 568 LYS HE3 . 25953 1 395 . 1 1 36 36 LYS C C 13 175.290 0.000 . . . . . A 568 LYS C . 25953 1 396 . 1 1 36 36 LYS CA C 13 57.874 0.000 . . . . . A 568 LYS CA . 25953 1 397 . 1 1 36 36 LYS CB C 13 28.635 0.039 . . . . . A 568 LYS CB . 25953 1 398 . 1 1 36 36 LYS CG C 13 25.170 0.000 . . . . . A 568 LYS CG . 25953 1 399 . 1 1 36 36 LYS CE C 13 42.556 0.000 . . . . . A 568 LYS CE . 25953 1 400 . 1 1 36 36 LYS N N 15 116.867 0.017 . . . . . A 568 LYS N . 25953 1 401 . 1 1 37 37 GLU H H 1 8.380 0.003 . . . . . A 569 GLU H . 25953 1 402 . 1 1 37 37 GLU HA H 1 4.472 0.003 . . . . . A 569 GLU HA . 25953 1 403 . 1 1 37 37 GLU HB2 H 1 2.112 0.000 . . . . . A 569 GLU HB2 . 25953 1 404 . 1 1 37 37 GLU HB3 H 1 2.107 0.000 . . . . . A 569 GLU HB3 . 25953 1 405 . 1 1 37 37 GLU HG2 H 1 2.292 0.000 . . . . . A 569 GLU HG2 . 25953 1 406 . 1 1 37 37 GLU HG3 H 1 2.292 0.000 . . . . . A 569 GLU HG3 . 25953 1 407 . 1 1 37 37 GLU C C 13 175.851 0.000 . . . . . A 569 GLU C . 25953 1 408 . 1 1 37 37 GLU CA C 13 56.201 0.058 . . . . . A 569 GLU CA . 25953 1 409 . 1 1 37 37 GLU CB C 13 31.343 0.024 . . . . . A 569 GLU CB . 25953 1 410 . 1 1 37 37 GLU CG C 13 36.543 0.018 . . . . . A 569 GLU CG . 25953 1 411 . 1 1 37 37 GLU N N 15 120.683 0.034 . . . . . A 569 GLU N . 25953 1 412 . 1 1 38 38 THR H H 1 8.565 0.008 . . . . . A 570 THR H . 25953 1 413 . 1 1 38 38 THR HA H 1 4.378 0.002 . . . . . A 570 THR HA . 25953 1 414 . 1 1 38 38 THR HB H 1 3.833 0.003 . . . . . A 570 THR HB . 25953 1 415 . 1 1 38 38 THR HG21 H 1 0.896 0.000 . . . . . A 570 THR HG21 . 25953 1 416 . 1 1 38 38 THR HG22 H 1 0.896 0.000 . . . . . A 570 THR HG22 . 25953 1 417 . 1 1 38 38 THR HG23 H 1 0.896 0.000 . . . . . A 570 THR HG23 . 25953 1 418 . 1 1 38 38 THR C C 13 174.070 0.000 . . . . . A 570 THR C . 25953 1 419 . 1 1 38 38 THR CA C 13 63.174 0.064 . . . . . A 570 THR CA . 25953 1 420 . 1 1 38 38 THR CB C 13 69.853 0.060 . . . . . A 570 THR CB . 25953 1 421 . 1 1 38 38 THR CG2 C 13 21.882 0.036 . . . . . A 570 THR CG2 . 25953 1 422 . 1 1 38 38 THR N N 15 118.082 0.019 . . . . . A 570 THR N . 25953 1 423 . 1 1 39 39 VAL H H 1 8.740 0.003 . . . . . A 571 VAL H . 25953 1 424 . 1 1 39 39 VAL HA H 1 3.871 0.002 . . . . . A 571 VAL HA . 25953 1 425 . 1 1 39 39 VAL HB H 1 0.097 0.002 . . . . . A 571 VAL HB . 25953 1 426 . 1 1 39 39 VAL HG11 H 1 0.020 0.000 . . . . . A 571 VAL HG11 . 25953 1 427 . 1 1 39 39 VAL HG12 H 1 0.020 0.000 . . . . . A 571 VAL HG12 . 25953 1 428 . 1 1 39 39 VAL HG13 H 1 0.020 0.000 . . . . . A 571 VAL HG13 . 25953 1 429 . 1 1 39 39 VAL HG21 H 1 0.708 0.000 . . . . . A 571 VAL HG21 . 25953 1 430 . 1 1 39 39 VAL HG22 H 1 0.708 0.000 . . . . . A 571 VAL HG22 . 25953 1 431 . 1 1 39 39 VAL HG23 H 1 0.708 0.000 . . . . . A 571 VAL HG23 . 25953 1 432 . 1 1 39 39 VAL C C 13 174.198 0.000 . . . . . A 571 VAL C . 25953 1 433 . 1 1 39 39 VAL CA C 13 62.070 0.074 . . . . . A 571 VAL CA . 25953 1 434 . 1 1 39 39 VAL CB C 13 31.930 0.063 . . . . . A 571 VAL CB . 25953 1 435 . 1 1 39 39 VAL CG1 C 13 21.652 0.000 . . . . . A 571 VAL CG1 . 25953 1 436 . 1 1 39 39 VAL CG2 C 13 20.357 0.000 . . . . . A 571 VAL CG2 . 25953 1 437 . 1 1 39 39 VAL N N 15 132.533 0.025 . . . . . A 571 VAL N . 25953 1 438 . 1 1 40 40 THR H H 1 8.089 0.007 . . . . . A 572 THR H . 25953 1 439 . 1 1 40 40 THR HA H 1 5.243 0.002 . . . . . A 572 THR HA . 25953 1 440 . 1 1 40 40 THR HB H 1 4.223 0.005 . . . . . A 572 THR HB . 25953 1 441 . 1 1 40 40 THR HG21 H 1 1.287 0.001 . . . . . A 572 THR HG21 . 25953 1 442 . 1 1 40 40 THR HG22 H 1 1.287 0.001 . . . . . A 572 THR HG22 . 25953 1 443 . 1 1 40 40 THR HG23 H 1 1.287 0.001 . . . . . A 572 THR HG23 . 25953 1 444 . 1 1 40 40 THR C C 13 175.803 0.000 . . . . . A 572 THR C . 25953 1 445 . 1 1 40 40 THR CA C 13 60.095 0.030 . . . . . A 572 THR CA . 25953 1 446 . 1 1 40 40 THR CB C 13 70.889 0.021 . . . . . A 572 THR CB . 25953 1 447 . 1 1 40 40 THR CG2 C 13 22.089 0.013 . . . . . A 572 THR CG2 . 25953 1 448 . 1 1 40 40 THR N N 15 116.229 0.019 . . . . . A 572 THR N . 25953 1 449 . 1 1 41 41 GLY H H 1 8.871 0.004 . . . . . A 573 GLY H . 25953 1 450 . 1 1 41 41 GLY HA2 H 1 3.552 0.000 . . . . . A 573 GLY HA2 . 25953 1 451 . 1 1 41 41 GLY HA3 H 1 4.660 0.001 . . . . . A 573 GLY HA3 . 25953 1 452 . 1 1 41 41 GLY C C 13 172.769 0.000 . . . . . A 573 GLY C . 25953 1 453 . 1 1 41 41 GLY CA C 13 46.434 0.042 . . . . . A 573 GLY CA . 25953 1 454 . 1 1 41 41 GLY N N 15 110.544 0.017 . . . . . A 573 GLY N . 25953 1 455 . 1 1 42 42 VAL H H 1 9.473 0.004 . . . . . A 574 VAL H . 25953 1 456 . 1 1 42 42 VAL HA H 1 4.827 0.000 . . . . . A 574 VAL HA . 25953 1 457 . 1 1 42 42 VAL HB H 1 2.112 0.000 . . . . . A 574 VAL HB . 25953 1 458 . 1 1 42 42 VAL HG11 H 1 1.013 0.000 . . . . . A 574 VAL HG11 . 25953 1 459 . 1 1 42 42 VAL HG12 H 1 1.013 0.000 . . . . . A 574 VAL HG12 . 25953 1 460 . 1 1 42 42 VAL HG13 H 1 1.013 0.000 . . . . . A 574 VAL HG13 . 25953 1 461 . 1 1 42 42 VAL HG21 H 1 1.039 0.000 . . . . . A 574 VAL HG21 . 25953 1 462 . 1 1 42 42 VAL HG22 H 1 1.039 0.000 . . . . . A 574 VAL HG22 . 25953 1 463 . 1 1 42 42 VAL HG23 H 1 1.039 0.000 . . . . . A 574 VAL HG23 . 25953 1 464 . 1 1 42 42 VAL C C 13 173.472 0.000 . . . . . A 574 VAL C . 25953 1 465 . 1 1 42 42 VAL CA C 13 60.001 0.000 . . . . . A 574 VAL CA . 25953 1 466 . 1 1 42 42 VAL CB C 13 35.639 0.012 . . . . . A 574 VAL CB . 25953 1 467 . 1 1 42 42 VAL CG1 C 13 20.214 0.002 . . . . . A 574 VAL CG1 . 25953 1 468 . 1 1 42 42 VAL CG2 C 13 21.514 0.011 . . . . . A 574 VAL CG2 . 25953 1 469 . 1 1 42 42 VAL N N 15 120.833 0.013 . . . . . A 574 VAL N . 25953 1 470 . 1 1 43 43 TYR H H 1 8.410 0.005 . . . . . A 575 TYR H . 25953 1 471 . 1 1 43 43 TYR HA H 1 3.561 0.001 . . . . . A 575 TYR HA . 25953 1 472 . 1 1 43 43 TYR HB2 H 1 0.778 0.006 . . . . . A 575 TYR HB2 . 25953 1 473 . 1 1 43 43 TYR HB3 H 1 2.099 0.002 . . . . . A 575 TYR HB3 . 25953 1 474 . 1 1 43 43 TYR HD1 H 1 5.689 0.000 . . . . . A 575 TYR HD1 . 25953 1 475 . 1 1 43 43 TYR HD2 H 1 5.689 0.000 . . . . . A 575 TYR HD2 . 25953 1 476 . 1 1 43 43 TYR HE1 H 1 6.370 0.000 . . . . . A 575 TYR HE1 . 25953 1 477 . 1 1 43 43 TYR HE2 H 1 6.370 0.000 . . . . . A 575 TYR HE2 . 25953 1 478 . 1 1 43 43 TYR C C 13 174.622 0.000 . . . . . A 575 TYR C . 25953 1 479 . 1 1 43 43 TYR CA C 13 58.232 0.081 . . . . . A 575 TYR CA . 25953 1 480 . 1 1 43 43 TYR CB C 13 37.264 0.032 . . . . . A 575 TYR CB . 25953 1 481 . 1 1 43 43 TYR CD2 C 13 132.286 0.000 . . . . . A 575 TYR CD2 . 25953 1 482 . 1 1 43 43 TYR CE2 C 13 117.486 0.000 . . . . . A 575 TYR CE2 . 25953 1 483 . 1 1 43 43 TYR N N 15 126.796 0.033 . . . . . A 575 TYR N . 25953 1 484 . 1 1 44 44 ASP H H 1 8.228 0.003 . . . . . A 576 ASP H . 25953 1 485 . 1 1 44 44 ASP HA H 1 4.430 0.001 . . . . . A 576 ASP HA . 25953 1 486 . 1 1 44 44 ASP HB2 H 1 2.750 0.000 . . . . . A 576 ASP HB2 . 25953 1 487 . 1 1 44 44 ASP HB3 H 1 2.017 0.000 . . . . . A 576 ASP HB3 . 25953 1 488 . 1 1 44 44 ASP C C 13 174.399 0.000 . . . . . A 576 ASP C . 25953 1 489 . 1 1 44 44 ASP CA C 13 52.509 0.019 . . . . . A 576 ASP CA . 25953 1 490 . 1 1 44 44 ASP CB C 13 42.012 0.051 . . . . . A 576 ASP CB . 25953 1 491 . 1 1 44 44 ASP N N 15 130.548 0.014 . . . . . A 576 ASP N . 25953 1 492 . 1 1 45 45 GLU H H 1 8.480 0.003 . . . . . A 577 GLU H . 25953 1 493 . 1 1 45 45 GLU HA H 1 3.579 0.002 . . . . . A 577 GLU HA . 25953 1 494 . 1 1 45 45 GLU HB2 H 1 1.964 0.000 . . . . . A 577 GLU HB2 . 25953 1 495 . 1 1 45 45 GLU HB3 H 1 1.973 0.000 . . . . . A 577 GLU HB3 . 25953 1 496 . 1 1 45 45 GLU HG2 H 1 2.299 0.000 . . . . . A 577 GLU HG2 . 25953 1 497 . 1 1 45 45 GLU HG3 H 1 2.300 0.000 . . . . . A 577 GLU HG3 . 25953 1 498 . 1 1 45 45 GLU C C 13 178.103 0.000 . . . . . A 577 GLU C . 25953 1 499 . 1 1 45 45 GLU CA C 13 58.707 0.051 . . . . . A 577 GLU CA . 25953 1 500 . 1 1 45 45 GLU CB C 13 29.510 0.028 . . . . . A 577 GLU CB . 25953 1 501 . 1 1 45 45 GLU CG C 13 36.193 0.000 . . . . . A 577 GLU CG . 25953 1 502 . 1 1 45 45 GLU N N 15 125.178 0.020 . . . . . A 577 GLU N . 25953 1 503 . 1 1 46 46 GLU H H 1 8.126 0.006 . . . . . A 578 GLU H . 25953 1 504 . 1 1 46 46 GLU HA H 1 3.969 0.000 . . . . . A 578 GLU HA . 25953 1 505 . 1 1 46 46 GLU HB2 H 1 2.007 0.001 . . . . . A 578 GLU HB2 . 25953 1 506 . 1 1 46 46 GLU HB3 H 1 2.014 0.000 . . . . . A 578 GLU HB3 . 25953 1 507 . 1 1 46 46 GLU HG2 H 1 2.155 0.000 . . . . . A 578 GLU HG2 . 25953 1 508 . 1 1 46 46 GLU HG3 H 1 2.155 0.000 . . . . . A 578 GLU HG3 . 25953 1 509 . 1 1 46 46 GLU C C 13 177.632 0.000 . . . . . A 578 GLU C . 25953 1 510 . 1 1 46 46 GLU CA C 13 59.039 0.026 . . . . . A 578 GLU CA . 25953 1 511 . 1 1 46 46 GLU CB C 13 29.386 0.003 . . . . . A 578 GLU CB . 25953 1 512 . 1 1 46 46 GLU CG C 13 36.478 0.000 . . . . . A 578 GLU CG . 25953 1 513 . 1 1 46 46 GLU N N 15 117.933 0.042 . . . . . A 578 GLU N . 25953 1 514 . 1 1 47 47 SER H H 1 7.510 0.003 . . . . . A 579 SER H . 25953 1 515 . 1 1 47 47 SER HA H 1 4.343 0.000 . . . . . A 579 SER HA . 25953 1 516 . 1 1 47 47 SER HB2 H 1 3.790 0.001 . . . . . A 579 SER HB2 . 25953 1 517 . 1 1 47 47 SER HB3 H 1 3.670 0.001 . . . . . A 579 SER HB3 . 25953 1 518 . 1 1 47 47 SER C C 13 176.070 0.000 . . . . . A 579 SER C . 25953 1 519 . 1 1 47 47 SER CA C 13 58.557 0.016 . . . . . A 579 SER CA . 25953 1 520 . 1 1 47 47 SER CB C 13 64.809 0.013 . . . . . A 579 SER CB . 25953 1 521 . 1 1 47 47 SER N N 15 111.483 0.032 . . . . . A 579 SER N . 25953 1 522 . 1 1 48 48 GLY H H 1 8.196 0.002 . . . . . A 580 GLY H . 25953 1 523 . 1 1 48 48 GLY HA2 H 1 3.557 0.000 . . . . . A 580 GLY HA2 . 25953 1 524 . 1 1 48 48 GLY HA3 H 1 3.900 0.000 . . . . . A 580 GLY HA3 . 25953 1 525 . 1 1 48 48 GLY C C 13 173.600 0.000 . . . . . A 580 GLY C . 25953 1 526 . 1 1 48 48 GLY CA C 13 46.106 0.031 . . . . . A 580 GLY CA . 25953 1 527 . 1 1 48 48 GLY N N 15 113.307 0.012 . . . . . A 580 GLY N . 25953 1 528 . 1 1 49 49 GLU H H 1 6.994 0.003 . . . . . A 581 GLU H . 25953 1 529 . 1 1 49 49 GLU HA H 1 4.705 0.000 . . . . . A 581 GLU HA . 25953 1 530 . 1 1 49 49 GLU HB2 H 1 1.962 0.000 . . . . . A 581 GLU HB2 . 25953 1 531 . 1 1 49 49 GLU HB3 H 1 1.530 0.004 . . . . . A 581 GLU HB3 . 25953 1 532 . 1 1 49 49 GLU HG2 H 1 2.067 0.000 . . . . . A 581 GLU HG2 . 25953 1 533 . 1 1 49 49 GLU HG3 H 1 2.068 0.000 . . . . . A 581 GLU HG3 . 25953 1 534 . 1 1 49 49 GLU C C 13 174.750 0.000 . . . . . A 581 GLU C . 25953 1 535 . 1 1 49 49 GLU CA C 13 53.869 0.062 . . . . . A 581 GLU CA . 25953 1 536 . 1 1 49 49 GLU CB C 13 32.610 0.029 . . . . . A 581 GLU CB . 25953 1 537 . 1 1 49 49 GLU CG C 13 34.928 0.000 . . . . . A 581 GLU CG . 25953 1 538 . 1 1 49 49 GLU N N 15 116.623 0.019 . . . . . A 581 GLU N . 25953 1 539 . 1 1 50 50 TRP H H 1 8.841 0.007 . . . . . A 582 TRP H . 25953 1 540 . 1 1 50 50 TRP HA H 1 4.801 0.000 . . . . . A 582 TRP HA . 25953 1 541 . 1 1 50 50 TRP HB2 H 1 3.026 0.003 . . . . . A 582 TRP HB2 . 25953 1 542 . 1 1 50 50 TRP HB3 H 1 2.750 0.001 . . . . . A 582 TRP HB3 . 25953 1 543 . 1 1 50 50 TRP HD1 H 1 7.339 0.000 . . . . . A 582 TRP HD1 . 25953 1 544 . 1 1 50 50 TRP HE1 H 1 10.053 0.000 . . . . . A 582 TRP HE1 . 25953 1 545 . 1 1 50 50 TRP HZ2 H 1 7.242 0.000 . . . . . A 582 TRP HZ2 . 25953 1 546 . 1 1 50 50 TRP C C 13 176.750 0.000 . . . . . A 582 TRP C . 25953 1 547 . 1 1 50 50 TRP CA C 13 57.033 0.039 . . . . . A 582 TRP CA . 25953 1 548 . 1 1 50 50 TRP CB C 13 28.857 0.030 . . . . . A 582 TRP CB . 25953 1 549 . 1 1 50 50 TRP CD1 C 13 127.236 0.000 . . . . . A 582 TRP CD1 . 25953 1 550 . 1 1 50 50 TRP CZ2 C 13 114.335 0.000 . . . . . A 582 TRP CZ2 . 25953 1 551 . 1 1 50 50 TRP N N 15 122.364 0.012 . . . . . A 582 TRP N . 25953 1 552 . 1 1 50 50 TRP NE1 N 15 129.258 0.000 . . . . . A 582 TRP NE1 . 25953 1 553 . 1 1 51 51 VAL H H 1 9.440 0.003 . . . . . A 583 VAL H . 25953 1 554 . 1 1 51 51 VAL HA H 1 5.116 0.000 . . . . . A 583 VAL HA . 25953 1 555 . 1 1 51 51 VAL HB H 1 1.995 0.000 . . . . . A 583 VAL HB . 25953 1 556 . 1 1 51 51 VAL HG11 H 1 0.688 0.000 . . . . . A 583 VAL HG11 . 25953 1 557 . 1 1 51 51 VAL HG12 H 1 0.688 0.000 . . . . . A 583 VAL HG12 . 25953 1 558 . 1 1 51 51 VAL HG13 H 1 0.688 0.000 . . . . . A 583 VAL HG13 . 25953 1 559 . 1 1 51 51 VAL HG21 H 1 0.725 0.000 . . . . . A 583 VAL HG21 . 25953 1 560 . 1 1 51 51 VAL HG22 H 1 0.725 0.000 . . . . . A 583 VAL HG22 . 25953 1 561 . 1 1 51 51 VAL HG23 H 1 0.725 0.000 . . . . . A 583 VAL HG23 . 25953 1 562 . 1 1 51 51 VAL C C 13 175.063 0.000 . . . . . A 583 VAL C . 25953 1 563 . 1 1 51 51 VAL CA C 13 59.398 0.040 . . . . . A 583 VAL CA . 25953 1 564 . 1 1 51 51 VAL CB C 13 36.769 0.007 . . . . . A 583 VAL CB . 25953 1 565 . 1 1 51 51 VAL CG1 C 13 18.803 0.000 . . . . . A 583 VAL CG1 . 25953 1 566 . 1 1 51 51 VAL CG2 C 13 21.898 0.000 . . . . . A 583 VAL CG2 . 25953 1 567 . 1 1 51 51 VAL N N 15 115.147 0.022 . . . . . A 583 VAL N . 25953 1 568 . 1 1 52 52 TRP H H 1 9.295 0.003 . . . . . A 584 TRP H . 25953 1 569 . 1 1 52 52 TRP HA H 1 5.250 0.003 . . . . . A 584 TRP HA . 25953 1 570 . 1 1 52 52 TRP HB2 H 1 3.635 0.000 . . . . . A 584 TRP HB2 . 25953 1 571 . 1 1 52 52 TRP HB3 H 1 3.244 0.000 . . . . . A 584 TRP HB3 . 25953 1 572 . 1 1 52 52 TRP HD1 H 1 6.727 0.000 . . . . . A 584 TRP HD1 . 25953 1 573 . 1 1 52 52 TRP HE1 H 1 9.356 0.000 . . . . . A 584 TRP HE1 . 25953 1 574 . 1 1 52 52 TRP HZ2 H 1 6.870 0.000 . . . . . A 584 TRP HZ2 . 25953 1 575 . 1 1 52 52 TRP HH2 H 1 6.726 0.000 . . . . . A 584 TRP HH2 . 25953 1 576 . 1 1 52 52 TRP C C 13 176.436 0.000 . . . . . A 584 TRP C . 25953 1 577 . 1 1 52 52 TRP CA C 13 54.401 0.076 . . . . . A 584 TRP CA . 25953 1 578 . 1 1 52 52 TRP CB C 13 28.443 0.027 . . . . . A 584 TRP CB . 25953 1 579 . 1 1 52 52 TRP CD1 C 13 123.252 0.000 . . . . . A 584 TRP CD1 . 25953 1 580 . 1 1 52 52 TRP CZ2 C 13 113.010 0.000 . . . . . A 584 TRP CZ2 . 25953 1 581 . 1 1 52 52 TRP CH2 C 13 123.961 0.000 . . . . . A 584 TRP CH2 . 25953 1 582 . 1 1 52 52 TRP N N 15 123.710 0.019 . . . . . A 584 TRP N . 25953 1 583 . 1 1 52 52 TRP NE1 N 15 127.084 0.000 . . . . . A 584 TRP NE1 . 25953 1 584 . 1 1 53 53 LYS H H 1 8.689 0.003 . . . . . A 585 LYS H . 25953 1 585 . 1 1 53 53 LYS HA H 1 4.563 0.002 . . . . . A 585 LYS HA . 25953 1 586 . 1 1 53 53 LYS HB2 H 1 2.072 0.003 . . . . . A 585 LYS HB2 . 25953 1 587 . 1 1 53 53 LYS HB3 H 1 1.886 0.001 . . . . . A 585 LYS HB3 . 25953 1 588 . 1 1 53 53 LYS HG2 H 1 1.357 0.000 . . . . . A 585 LYS HG2 . 25953 1 589 . 1 1 53 53 LYS HG3 H 1 1.584 0.000 . . . . . A 585 LYS HG3 . 25953 1 590 . 1 1 53 53 LYS HD2 H 1 1.655 0.000 . . . . . A 585 LYS HD2 . 25953 1 591 . 1 1 53 53 LYS HD3 H 1 1.692 0.000 . . . . . A 585 LYS HD3 . 25953 1 592 . 1 1 53 53 LYS HE2 H 1 2.774 0.000 . . . . . A 585 LYS HE2 . 25953 1 593 . 1 1 53 53 LYS HE3 H 1 2.776 0.000 . . . . . A 585 LYS HE3 . 25953 1 594 . 1 1 53 53 LYS C C 13 178.886 0.000 . . . . . A 585 LYS C . 25953 1 595 . 1 1 53 53 LYS CA C 13 56.313 0.064 . . . . . A 585 LYS CA . 25953 1 596 . 1 1 53 53 LYS CB C 13 33.433 0.048 . . . . . A 585 LYS CB . 25953 1 597 . 1 1 53 53 LYS CG C 13 26.389 0.047 . . . . . A 585 LYS CG . 25953 1 598 . 1 1 53 53 LYS CD C 13 29.210 0.000 . . . . . A 585 LYS CD . 25953 1 599 . 1 1 53 53 LYS CE C 13 42.056 0.000 . . . . . A 585 LYS CE . 25953 1 600 . 1 1 53 53 LYS N N 15 122.031 0.034 . . . . . A 585 LYS N . 25953 1 601 . 1 1 54 54 ASN H H 1 8.830 0.004 . . . . . A 586 ASN H . 25953 1 602 . 1 1 54 54 ASN HA H 1 4.903 0.000 . . . . . A 586 ASN HA . 25953 1 603 . 1 1 54 54 ASN HB2 H 1 3.340 0.002 . . . . . A 586 ASN HB2 . 25953 1 604 . 1 1 54 54 ASN HB3 H 1 2.775 0.005 . . . . . A 586 ASN HB3 . 25953 1 605 . 1 1 54 54 ASN HD21 H 1 7.564 0.000 . . . . . A 586 ASN HD21 . 25953 1 606 . 1 1 54 54 ASN HD22 H 1 7.329 0.000 . . . . . A 586 ASN HD22 . 25953 1 607 . 1 1 54 54 ASN C C 13 176.043 0.000 . . . . . A 586 ASN C . 25953 1 608 . 1 1 54 54 ASN CA C 13 54.702 0.018 . . . . . A 586 ASN CA . 25953 1 609 . 1 1 54 54 ASN CB C 13 37.052 0.043 . . . . . A 586 ASN CB . 25953 1 610 . 1 1 54 54 ASN N N 15 123.634 0.043 . . . . . A 586 ASN N . 25953 1 611 . 1 1 54 54 ASN ND2 N 15 108.969 0.001 . . . . . A 586 ASN ND2 . 25953 1 612 . 1 1 55 55 THR H H 1 8.179 0.004 . . . . . A 587 THR H . 25953 1 613 . 1 1 55 55 THR HA H 1 5.482 0.002 . . . . . A 587 THR HA . 25953 1 614 . 1 1 55 55 THR HB H 1 3.931 0.002 . . . . . A 587 THR HB . 25953 1 615 . 1 1 55 55 THR HG21 H 1 1.137 0.001 . . . . . A 587 THR HG21 . 25953 1 616 . 1 1 55 55 THR HG22 H 1 1.137 0.001 . . . . . A 587 THR HG22 . 25953 1 617 . 1 1 55 55 THR HG23 H 1 1.137 0.001 . . . . . A 587 THR HG23 . 25953 1 618 . 1 1 55 55 THR C C 13 171.882 0.000 . . . . . A 587 THR C . 25953 1 619 . 1 1 55 55 THR CA C 13 63.252 0.030 . . . . . A 587 THR CA . 25953 1 620 . 1 1 55 55 THR CB C 13 73.106 0.020 . . . . . A 587 THR CB . 25953 1 621 . 1 1 55 55 THR CG2 C 13 22.595 0.016 . . . . . A 587 THR CG2 . 25953 1 622 . 1 1 55 55 THR N N 15 114.536 0.022 . . . . . A 587 THR N . 25953 1 623 . 1 1 56 56 ILE H H 1 8.984 0.002 . . . . . A 588 ILE H . 25953 1 624 . 1 1 56 56 ILE HA H 1 4.431 0.002 . . . . . A 588 ILE HA . 25953 1 625 . 1 1 56 56 ILE HB H 1 1.566 0.002 . . . . . A 588 ILE HB . 25953 1 626 . 1 1 56 56 ILE HG12 H 1 0.766 0.000 . . . . . A 588 ILE HG12 . 25953 1 627 . 1 1 56 56 ILE HG13 H 1 1.311 0.000 . . . . . A 588 ILE HG13 . 25953 1 628 . 1 1 56 56 ILE HG21 H 1 0.738 0.001 . . . . . A 588 ILE HG21 . 25953 1 629 . 1 1 56 56 ILE HG22 H 1 0.738 0.001 . . . . . A 588 ILE HG22 . 25953 1 630 . 1 1 56 56 ILE HG23 H 1 0.738 0.001 . . . . . A 588 ILE HG23 . 25953 1 631 . 1 1 56 56 ILE HD11 H 1 0.468 0.001 . . . . . A 588 ILE HD11 . 25953 1 632 . 1 1 56 56 ILE HD12 H 1 0.468 0.001 . . . . . A 588 ILE HD12 . 25953 1 633 . 1 1 56 56 ILE HD13 H 1 0.468 0.001 . . . . . A 588 ILE HD13 . 25953 1 634 . 1 1 56 56 ILE C C 13 171.550 0.000 . . . . . A 588 ILE C . 25953 1 635 . 1 1 56 56 ILE CA C 13 58.960 0.042 . . . . . A 588 ILE CA . 25953 1 636 . 1 1 56 56 ILE CB C 13 43.352 0.009 . . . . . A 588 ILE CB . 25953 1 637 . 1 1 56 56 ILE CG1 C 13 27.199 0.039 . . . . . A 588 ILE CG1 . 25953 1 638 . 1 1 56 56 ILE CG2 C 13 17.210 0.026 . . . . . A 588 ILE CG2 . 25953 1 639 . 1 1 56 56 ILE CD1 C 13 14.577 0.060 . . . . . A 588 ILE CD1 . 25953 1 640 . 1 1 56 56 ILE N N 15 120.751 0.015 . . . . . A 588 ILE N . 25953 1 641 . 1 1 57 57 GLU H H 1 8.337 0.004 . . . . . A 589 GLU H . 25953 1 642 . 1 1 57 57 GLU HA H 1 4.811 0.003 . . . . . A 589 GLU HA . 25953 1 643 . 1 1 57 57 GLU HB2 H 1 1.953 0.000 . . . . . A 589 GLU HB2 . 25953 1 644 . 1 1 57 57 GLU HB3 H 1 1.686 0.000 . . . . . A 589 GLU HB3 . 25953 1 645 . 1 1 57 57 GLU HG2 H 1 1.472 0.000 . . . . . A 589 GLU HG2 . 25953 1 646 . 1 1 57 57 GLU HG3 H 1 1.668 0.000 . . . . . A 589 GLU HG3 . 25953 1 647 . 1 1 57 57 GLU C C 13 175.587 0.000 . . . . . A 589 GLU C . 25953 1 648 . 1 1 57 57 GLU CA C 13 54.161 0.041 . . . . . A 589 GLU CA . 25953 1 649 . 1 1 57 57 GLU CB C 13 31.623 0.036 . . . . . A 589 GLU CB . 25953 1 650 . 1 1 57 57 GLU CG C 13 35.295 0.000 . . . . . A 589 GLU CG . 25953 1 651 . 1 1 57 57 GLU N N 15 125.535 0.023 . . . . . A 589 GLU N . 25953 1 652 . 1 1 58 58 VAL H H 1 9.013 0.002 . . . . . A 590 VAL H . 25953 1 653 . 1 1 58 58 VAL HA H 1 3.987 0.000 . . . . . A 590 VAL HA . 25953 1 654 . 1 1 58 58 VAL HB H 1 1.737 0.000 . . . . . A 590 VAL HB . 25953 1 655 . 1 1 58 58 VAL HG11 H 1 0.079 0.000 . . . . . A 590 VAL HG11 . 25953 1 656 . 1 1 58 58 VAL HG12 H 1 0.079 0.000 . . . . . A 590 VAL HG12 . 25953 1 657 . 1 1 58 58 VAL HG13 H 1 0.079 0.000 . . . . . A 590 VAL HG13 . 25953 1 658 . 1 1 58 58 VAL HG21 H 1 0.686 0.000 . . . . . A 590 VAL HG21 . 25953 1 659 . 1 1 58 58 VAL HG22 H 1 0.686 0.000 . . . . . A 590 VAL HG22 . 25953 1 660 . 1 1 58 58 VAL HG23 H 1 0.686 0.000 . . . . . A 590 VAL HG23 . 25953 1 661 . 1 1 58 58 VAL C C 13 176.078 0.000 . . . . . A 590 VAL C . 25953 1 662 . 1 1 58 58 VAL CA C 13 61.574 0.035 . . . . . A 590 VAL CA . 25953 1 663 . 1 1 58 58 VAL CB C 13 33.828 0.018 . . . . . A 590 VAL CB . 25953 1 664 . 1 1 58 58 VAL CG1 C 13 19.655 0.000 . . . . . A 590 VAL CG1 . 25953 1 665 . 1 1 58 58 VAL CG2 C 13 20.501 0.000 . . . . . A 590 VAL CG2 . 25953 1 666 . 1 1 58 58 VAL N N 15 126.684 0.031 . . . . . A 590 VAL N . 25953 1 667 . 1 1 59 59 ASN H H 1 9.347 0.002 . . . . . A 591 ASN H . 25953 1 668 . 1 1 59 59 ASN HA H 1 4.303 0.003 . . . . . A 591 ASN HA . 25953 1 669 . 1 1 59 59 ASN HB2 H 1 3.048 0.003 . . . . . A 591 ASN HB2 . 25953 1 670 . 1 1 59 59 ASN HB3 H 1 2.699 0.003 . . . . . A 591 ASN HB3 . 25953 1 671 . 1 1 59 59 ASN HD21 H 1 6.894 0.000 . . . . . A 591 ASN HD21 . 25953 1 672 . 1 1 59 59 ASN HD22 H 1 7.542 0.000 . . . . . A 591 ASN HD22 . 25953 1 673 . 1 1 59 59 ASN C C 13 175.223 0.000 . . . . . A 591 ASN C . 25953 1 674 . 1 1 59 59 ASN CA C 13 54.048 0.022 . . . . . A 591 ASN CA . 25953 1 675 . 1 1 59 59 ASN CB C 13 37.769 0.027 . . . . . A 591 ASN CB . 25953 1 676 . 1 1 59 59 ASN N N 15 127.075 0.006 . . . . . A 591 ASN N . 25953 1 677 . 1 1 59 59 ASN ND2 N 15 112.654 0.002 . . . . . A 591 ASN ND2 . 25953 1 678 . 1 1 60 60 GLY H H 1 8.990 0.002 . . . . . A 592 GLY H . 25953 1 679 . 1 1 60 60 GLY HA2 H 1 3.978 0.000 . . . . . A 592 GLY HA2 . 25953 1 680 . 1 1 60 60 GLY HA3 H 1 3.492 0.000 . . . . . A 592 GLY HA3 . 25953 1 681 . 1 1 60 60 GLY C C 13 172.842 0.000 . . . . . A 592 GLY C . 25953 1 682 . 1 1 60 60 GLY CA C 13 45.281 0.011 . . . . . A 592 GLY CA . 25953 1 683 . 1 1 60 60 GLY N N 15 104.628 0.024 . . . . . A 592 GLY N . 25953 1 684 . 1 1 61 61 LYS H H 1 7.485 0.003 . . . . . A 593 LYS H . 25953 1 685 . 1 1 61 61 LYS HA H 1 4.187 0.003 . . . . . A 593 LYS HA . 25953 1 686 . 1 1 61 61 LYS HB2 H 1 1.674 0.004 . . . . . A 593 LYS HB2 . 25953 1 687 . 1 1 61 61 LYS HB3 H 1 1.450 0.001 . . . . . A 593 LYS HB3 . 25953 1 688 . 1 1 61 61 LYS HG2 H 1 1.290 0.000 . . . . . A 593 LYS HG2 . 25953 1 689 . 1 1 61 61 LYS HG3 H 1 1.178 0.000 . . . . . A 593 LYS HG3 . 25953 1 690 . 1 1 61 61 LYS HE2 H 1 2.983 0.000 . . . . . A 593 LYS HE2 . 25953 1 691 . 1 1 61 61 LYS HE3 H 1 2.983 0.000 . . . . . A 593 LYS HE3 . 25953 1 692 . 1 1 61 61 LYS C C 13 173.344 0.000 . . . . . A 593 LYS C . 25953 1 693 . 1 1 61 61 LYS CA C 13 54.139 0.034 . . . . . A 593 LYS CA . 25953 1 694 . 1 1 61 61 LYS CB C 13 34.946 0.034 . . . . . A 593 LYS CB . 25953 1 695 . 1 1 61 61 LYS CG C 13 24.657 0.050 . . . . . A 593 LYS CG . 25953 1 696 . 1 1 61 61 LYS CD C 13 28.846 0.000 . . . . . A 593 LYS CD . 25953 1 697 . 1 1 61 61 LYS CE C 13 42.146 0.000 . . . . . A 593 LYS CE . 25953 1 698 . 1 1 61 61 LYS N N 15 120.387 0.013 . . . . . A 593 LYS N . 25953 1 699 . 1 1 62 62 TYR H H 1 7.092 0.004 . . . . . A 594 TYR H . 25953 1 700 . 1 1 62 62 TYR HA H 1 4.831 0.000 . . . . . A 594 TYR HA . 25953 1 701 . 1 1 62 62 TYR HB2 H 1 0.978 0.001 . . . . . A 594 TYR HB2 . 25953 1 702 . 1 1 62 62 TYR HB3 H 1 0.980 0.000 . . . . . A 594 TYR HB3 . 25953 1 703 . 1 1 62 62 TYR HD1 H 1 6.560 0.000 . . . . . A 594 TYR HD1 . 25953 1 704 . 1 1 62 62 TYR HD2 H 1 6.560 0.000 . . . . . A 594 TYR HD2 . 25953 1 705 . 1 1 62 62 TYR HE1 H 1 6.747 0.000 . . . . . A 594 TYR HE1 . 25953 1 706 . 1 1 62 62 TYR HE2 H 1 6.747 0.000 . . . . . A 594 TYR HE2 . 25953 1 707 . 1 1 62 62 TYR C C 13 173.851 0.000 . . . . . A 594 TYR C . 25953 1 708 . 1 1 62 62 TYR CA C 13 56.928 0.046 . . . . . A 594 TYR CA . 25953 1 709 . 1 1 62 62 TYR CB C 13 37.574 0.026 . . . . . A 594 TYR CB . 25953 1 710 . 1 1 62 62 TYR CD1 C 13 132.274 0.000 . . . . . A 594 TYR CD1 . 25953 1 711 . 1 1 62 62 TYR CE1 C 13 117.565 0.000 . . . . . A 594 TYR CE1 . 25953 1 712 . 1 1 62 62 TYR N N 15 119.730 0.020 . . . . . A 594 TYR N . 25953 1 713 . 1 1 63 63 PHE H H 1 8.459 0.003 . . . . . A 595 PHE H . 25953 1 714 . 1 1 63 63 PHE HA H 1 5.038 0.000 . . . . . A 595 PHE HA . 25953 1 715 . 1 1 63 63 PHE HB2 H 1 2.556 0.002 . . . . . A 595 PHE HB2 . 25953 1 716 . 1 1 63 63 PHE HB3 H 1 3.314 0.001 . . . . . A 595 PHE HB3 . 25953 1 717 . 1 1 63 63 PHE HD1 H 1 7.057 0.000 . . . . . A 595 PHE HD1 . 25953 1 718 . 1 1 63 63 PHE HD2 H 1 7.057 0.000 . . . . . A 595 PHE HD2 . 25953 1 719 . 1 1 63 63 PHE C C 13 177.013 0.000 . . . . . A 595 PHE C . 25953 1 720 . 1 1 63 63 PHE CA C 13 55.528 0.092 . . . . . A 595 PHE CA . 25953 1 721 . 1 1 63 63 PHE CB C 13 45.398 0.029 . . . . . A 595 PHE CB . 25953 1 722 . 1 1 63 63 PHE N N 15 116.435 0.012 . . . . . A 595 PHE N . 25953 1 723 . 1 1 64 64 HE1 H H 1 9.113 0.001 . . . . . A 596 HE1 H . 25953 1 724 . 1 1 64 64 HE1 HA H 1 6.064 0.001 . . . . . A 596 HE1 HA . 25953 1 725 . 1 1 64 64 HE1 HB2 H 1 3.713 0.000 . . . . . A 596 HE1 HB2 . 25953 1 726 . 1 1 64 64 HE1 HB3 H 1 3.457 0.002 . . . . . A 596 HE1 HB3 . 25953 1 727 . 1 1 64 64 HE1 HD2 H 1 7.619 0.000 . . . . . A 596 HE1 HD2 . 25953 1 728 . 1 1 64 64 HE1 HE1 H 1 7.373 0.009 . . . . . A 596 HE1 HE1 . 25953 1 729 . 1 1 64 64 HE1 CA C 13 58.668 0.041 . . . . . A 596 HE1 CA . 25953 1 730 . 1 1 64 64 HE1 CB C 13 32.486 0.031 . . . . . A 596 HE1 CB . 25953 1 731 . 1 1 64 64 HE1 CD2 C 13 118.940 0.000 . . . . . A 596 HE1 CD2 . 25953 1 732 . 1 1 64 64 HE1 CE1 C 13 137.120 0.044 . . . . . A 596 HE1 CE1 . 25953 1 733 . 1 1 64 64 HE1 N N 15 118.187 0.020 . . . . . A 596 HE1 N . 25953 1 734 . 1 1 65 65 SER H H 1 8.110 0.006 . . . . . A 597 SER H . 25953 1 735 . 1 1 65 65 SER HA H 1 4.798 0.000 . . . . . A 597 SER HA . 25953 1 736 . 1 1 65 65 SER HB2 H 1 3.583 0.000 . . . . . A 597 SER HB2 . 25953 1 737 . 1 1 65 65 SER HB3 H 1 3.585 0.000 . . . . . A 597 SER HB3 . 25953 1 738 . 1 1 65 65 SER C C 13 179.336 0.000 . . . . . A 597 SER C . 25953 1 739 . 1 1 65 65 SER CA C 13 60.633 0.067 . . . . . A 597 SER CA . 25953 1 740 . 1 1 65 65 SER CB C 13 62.965 0.021 . . . . . A 597 SER CB . 25953 1 741 . 1 1 65 65 SER N N 15 118.403 0.046 . . . . . A 597 SER N . 25953 1 742 . 1 1 66 66 THR H H 1 9.120 0.008 . . . . . A 598 THR H . 25953 1 743 . 1 1 66 66 THR HA H 1 3.991 0.000 . . . . . A 598 THR HA . 25953 1 744 . 1 1 66 66 THR HB H 1 4.336 0.000 . . . . . A 598 THR HB . 25953 1 745 . 1 1 66 66 THR HG21 H 1 1.384 0.000 . . . . . A 598 THR HG21 . 25953 1 746 . 1 1 66 66 THR HG22 H 1 1.384 0.000 . . . . . A 598 THR HG22 . 25953 1 747 . 1 1 66 66 THR HG23 H 1 1.384 0.000 . . . . . A 598 THR HG23 . 25953 1 748 . 1 1 66 66 THR C C 13 178.244 0.000 . . . . . A 598 THR C . 25953 1 749 . 1 1 66 66 THR CA C 13 64.766 0.058 . . . . . A 598 THR CA . 25953 1 750 . 1 1 66 66 THR CB C 13 67.467 0.017 . . . . . A 598 THR CB . 25953 1 751 . 1 1 66 66 THR CG2 C 13 23.356 0.009 . . . . . A 598 THR CG2 . 25953 1 752 . 1 1 66 66 THR N N 15 111.927 0.017 . . . . . A 598 THR N . 25953 1 753 . 1 1 67 67 CY2 H H 1 6.935 0.004 . . . . . A 599 CY2 H . 25953 1 754 . 1 1 67 67 CY2 HA H 1 4.055 0.003 . . . . . A 599 CY2 HA . 25953 1 755 . 1 1 67 67 CY2 HB2 H 1 3.105 0.001 . . . . . A 599 CY2 HB2 . 25953 1 756 . 1 1 67 67 CY2 HB3 H 1 2.936 0.004 . . . . . A 599 CY2 HB3 . 25953 1 757 . 1 1 67 67 CY2 C C 13 177.266 0.000 . . . . . A 599 CY2 C . 25953 1 758 . 1 1 67 67 CY2 CA C 13 63.602 0.086 . . . . . A 599 CY2 CA . 25953 1 759 . 1 1 67 67 CY2 CB C 13 30.014 0.021 . . . . . A 599 CY2 CB . 25953 1 760 . 1 1 67 67 CY2 N N 15 117.596 0.029 . . . . . A 599 CY2 N . 25953 1 761 . 1 1 68 68 TYR H H 1 8.396 0.003 . . . . . A 600 TYR H . 25953 1 762 . 1 1 68 68 TYR HA H 1 3.597 0.004 . . . . . A 600 TYR HA . 25953 1 763 . 1 1 68 68 TYR HB2 H 1 2.753 0.002 . . . . . A 600 TYR HB2 . 25953 1 764 . 1 1 68 68 TYR HB3 H 1 2.689 0.001 . . . . . A 600 TYR HB3 . 25953 1 765 . 1 1 68 68 TYR HD1 H 1 5.889 0.000 . . . . . A 600 TYR HD1 . 25953 1 766 . 1 1 68 68 TYR HD2 H 1 5.889 0.000 . . . . . A 600 TYR HD2 . 25953 1 767 . 1 1 68 68 TYR HE1 H 1 6.231 0.000 . . . . . A 600 TYR HE1 . 25953 1 768 . 1 1 68 68 TYR HE2 H 1 6.231 0.000 . . . . . A 600 TYR HE2 . 25953 1 769 . 1 1 68 68 TYR C C 13 177.533 0.000 . . . . . A 600 TYR C . 25953 1 770 . 1 1 68 68 TYR CA C 13 62.134 0.095 . . . . . A 600 TYR CA . 25953 1 771 . 1 1 68 68 TYR CB C 13 39.421 0.019 . . . . . A 600 TYR CB . 25953 1 772 . 1 1 68 68 TYR CD2 C 13 132.480 0.000 . . . . . A 600 TYR CD2 . 25953 1 773 . 1 1 68 68 TYR CE2 C 13 117.798 0.000 . . . . . A 600 TYR CE2 . 25953 1 774 . 1 1 68 68 TYR N N 15 119.532 0.016 . . . . . A 600 TYR N . 25953 1 775 . 1 1 69 69 HIE H H 1 8.417 0.003 . . . . . A 601 HIE H . 25953 1 776 . 1 1 69 69 HIE HA H 1 4.126 0.001 . . . . . A 601 HIE HA . 25953 1 777 . 1 1 69 69 HIE HB2 H 1 3.264 0.000 . . . . . A 601 HIE HB2 . 25953 1 778 . 1 1 69 69 HIE HB3 H 1 3.113 0.001 . . . . . A 601 HIE HB3 . 25953 1 779 . 1 1 69 69 HIE CA C 13 60.119 0.004 . . . . . A 601 HIE CA . 25953 1 780 . 1 1 69 69 HIE CB C 13 29.903 0.030 . . . . . A 601 HIE CB . 25953 1 781 . 1 1 69 69 HIE N N 15 117.457 0.016 . . . . . A 601 HIE N . 25953 1 782 . 1 1 70 70 GLU H H 1 8.094 0.002 . . . . . A 602 GLU H . 25953 1 783 . 1 1 70 70 GLU HA H 1 4.081 0.000 . . . . . A 602 GLU HA . 25953 1 784 . 1 1 70 70 GLU HB2 H 1 2.098 0.001 . . . . . A 602 GLU HB2 . 25953 1 785 . 1 1 70 70 GLU HB3 H 1 2.070 0.000 . . . . . A 602 GLU HB3 . 25953 1 786 . 1 1 70 70 GLU C C 13 177.912 0.000 . . . . . A 602 GLU C . 25953 1 787 . 1 1 70 70 GLU CA C 13 58.160 0.004 . . . . . A 602 GLU CA . 25953 1 788 . 1 1 70 70 GLU CB C 13 29.733 0.010 . . . . . A 602 GLU CB . 25953 1 789 . 1 1 70 70 GLU CG C 13 36.351 0.000 . . . . . A 602 GLU CG . 25953 1 790 . 1 1 70 70 GLU N N 15 118.228 0.026 . . . . . A 602 GLU N . 25953 1 791 . 1 1 71 71 THR H H 1 7.578 0.004 . . . . . A 603 THR H . 25953 1 792 . 1 1 71 71 THR HA H 1 4.265 0.000 . . . . . A 603 THR HA . 25953 1 793 . 1 1 71 71 THR HB H 1 4.149 0.000 . . . . . A 603 THR HB . 25953 1 794 . 1 1 71 71 THR HG21 H 1 1.197 0.000 . . . . . A 603 THR HG21 . 25953 1 795 . 1 1 71 71 THR HG22 H 1 1.197 0.000 . . . . . A 603 THR HG22 . 25953 1 796 . 1 1 71 71 THR HG23 H 1 1.197 0.000 . . . . . A 603 THR HG23 . 25953 1 797 . 1 1 71 71 THR C C 13 175.279 0.000 . . . . . A 603 THR C . 25953 1 798 . 1 1 71 71 THR CA C 13 63.116 0.051 . . . . . A 603 THR CA . 25953 1 799 . 1 1 71 71 THR CB C 13 69.801 0.026 . . . . . A 603 THR CB . 25953 1 800 . 1 1 71 71 THR CG2 C 13 21.488 0.000 . . . . . A 603 THR CG2 . 25953 1 801 . 1 1 71 71 THR N N 15 111.252 0.026 . . . . . A 603 THR N . 25953 1 802 . 1 1 72 72 SER H H 1 7.849 0.002 . . . . . A 604 SER H . 25953 1 803 . 1 1 72 72 SER HA H 1 4.221 0.002 . . . . . A 604 SER HA . 25953 1 804 . 1 1 72 72 SER HB2 H 1 3.572 0.000 . . . . . A 604 SER HB2 . 25953 1 805 . 1 1 72 72 SER HB3 H 1 3.630 0.004 . . . . . A 604 SER HB3 . 25953 1 806 . 1 1 72 72 SER C C 13 174.838 0.000 . . . . . A 604 SER C . 25953 1 807 . 1 1 72 72 SER CA C 13 59.105 0.012 . . . . . A 604 SER CA . 25953 1 808 . 1 1 72 72 SER CB C 13 63.387 0.017 . . . . . A 604 SER CB . 25953 1 809 . 1 1 72 72 SER N N 15 117.291 0.013 . . . . . A 604 SER N . 25953 1 810 . 1 1 73 73 GLN H H 1 7.971 0.002 . . . . . A 605 GLN H . 25953 1 811 . 1 1 73 73 GLN HE21 H 1 7.353 0.000 . . . . . A 605 GLN HE21 . 25953 1 812 . 1 1 73 73 GLN HE22 H 1 6.733 0.000 . . . . . A 605 GLN HE22 . 25953 1 813 . 1 1 73 73 GLN C C 13 175.801 0.000 . . . . . A 605 GLN C . 25953 1 814 . 1 1 73 73 GLN CA C 13 56.080 0.000 . . . . . A 605 GLN CA . 25953 1 815 . 1 1 73 73 GLN CB C 13 28.926 0.000 . . . . . A 605 GLN CB . 25953 1 816 . 1 1 73 73 GLN CG C 13 33.595 0.000 . . . . . A 605 GLN CG . 25953 1 817 . 1 1 73 73 GLN N N 15 120.747 0.006 . . . . . A 605 GLN N . 25953 1 818 . 1 1 73 73 GLN NE2 N 15 112.613 0.001 . . . . . A 605 GLN NE2 . 25953 1 819 . 1 1 74 74 ASN HD21 H 1 7.580 0.000 . . . . . A 606 ASN HD21 . 25953 1 820 . 1 1 74 74 ASN HD22 H 1 6.895 0.000 . . . . . A 606 ASN HD22 . 25953 1 821 . 1 1 74 74 ASN ND2 N 15 113.026 0.000 . . . . . A 606 ASN ND2 . 25953 1 822 . 1 1 76 76 SER H H 1 8.001 0.004 . . . . . A 608 SER H . 25953 1 823 . 1 1 76 76 SER CA C 13 60.256 0.000 . . . . . A 608 SER CA . 25953 1 824 . 1 1 76 76 SER CB C 13 64.802 0.000 . . . . . A 608 SER CB . 25953 1 825 . 1 1 76 76 SER N N 15 123.149 0.088 . . . . . A 608 SER N . 25953 1 stop_ save_