data_36051 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36051 _Entry.Title ; Solution structure of the Family 1 carbohydrate-binding module with mannosylated Thr1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-04 _Entry.Accession_date 2017-03-27 _Entry.Last_release_date 2017-03-27 _Entry.Original_release_date 2017-03-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _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 Y. Feng Y. . . . 36051 2 Z. Tan Z. . . . 36051 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Carbohydrate binding' . 36051 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36051 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 147 36051 '15N chemical shifts' 38 36051 '1H chemical shifts' 226 36051 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 . . 2017-06-14 2017-02-04 update BMRB 'update entry citation' 36051 1 . . 2017-05-30 2017-02-04 original author 'original release' 36051 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36050 'Solution structure of the Family 1 carbohydrate-binding module, unglycosylated form' 36051 BMRB 36052 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser3' 36051 BMRB 36053 'Solution structure of the Family 1 carbohydrate-binding module with mannosylated Ser14' 36051 BMRB 36054 'Solution structure of the Family 1 carbohydrate-binding module with glucosylated Ser3' 36051 BMRB 36055 'Solution structure of the Family 1 carbohydrate-binding module Q2A mutant with mannosylated Ser3' 36051 BMRB 36056 'Solution structure of the Family 1 carbohydrate-binding module Y5A mutant with mannosylated Ser3' 36051 PDB 5X35 'BMRB Entry Tracking System' 36051 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36051 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 28494147 _Citation.Full_citation . _Citation.Title ; Structural Insight into the Stabilizing Effect of O-Glycosylation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 56 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 2897 _Citation.Page_last 2906 _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 P. Chaffey P. K. . . 36051 1 2 X. Guan X. . . . 36051 1 3 C. Chen C. . . . 36051 1 4 Y. Ruan Y. . . . 36051 1 5 X. Wang X. . . . 36051 1 6 A. Tran A. H. . . 36051 1 7 T. Koelsch T. N. . . 36051 1 8 Q. Cui Q. . . . 36051 1 9 Y. Feng Y. . . . 36051 1 10 Z. Tan Z. . . . 36051 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36051 _Assembly.ID 1 _Assembly.Name 'Exoglucanase 1 (E.C.3.2.1.91)' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 A yes . . . . . . 36051 1 2 entity_2 2 $entity_MAN A A yes . . . . . . 36051 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 25 25 SG . . 8 CYS . . . 25 CYS . 36051 1 2 disulfide single . 1 entity_1 1 CYS 19 19 SG . 1 entity_1 1 CYS 35 35 SG . . 19 CYS . . . 35 CYS . 36051 1 3 ether single . 1 entity_1 1 THR 1 1 OG1 . 2 entity_2 2 MAN 1 1 C1 . . 1 THR . . . 101 MAN . 36051 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 8 8 HG . 8 . . 36051 1 2 . 1 1 CYS 19 19 HG . 19 . . 36051 1 3 . 1 1 CYS 25 25 HG . 25 . . 36051 1 4 . 1 1 CYS 35 35 HG . 35 . . 36051 1 5 . 1 1 THR 1 1 HG1 . 1 . . 36051 1 6 . 2 2 MAN 1 1 O1 . 101 . . 36051 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36051 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Exoglucanase 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 ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment 'UNP residues 478-513' _Entity.Mutation . _Entity.EC_number 3.2.1.91 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3746.126 _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 1,4-beta-cellobiohydrolase na 36051 1 CBHI na 36051 1 'Exocellobiohydrolase I' na 36051 1 'Exoglucanase I' na 36051 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 THR . 36051 1 2 2 GLN . 36051 1 3 3 SER . 36051 1 4 4 HIS . 36051 1 5 5 TYR . 36051 1 6 6 GLY . 36051 1 7 7 GLN . 36051 1 8 8 CYS . 36051 1 9 9 GLY . 36051 1 10 10 GLY . 36051 1 11 11 ILE . 36051 1 12 12 GLY . 36051 1 13 13 TYR . 36051 1 14 14 SER . 36051 1 15 15 GLY . 36051 1 16 16 PRO . 36051 1 17 17 THR . 36051 1 18 18 VAL . 36051 1 19 19 CYS . 36051 1 20 20 ALA . 36051 1 21 21 SER . 36051 1 22 22 GLY . 36051 1 23 23 THR . 36051 1 24 24 THR . 36051 1 25 25 CYS . 36051 1 26 26 GLN . 36051 1 27 27 VAL . 36051 1 28 28 LEU . 36051 1 29 29 ASN . 36051 1 30 30 PRO . 36051 1 31 31 TYR . 36051 1 32 32 TYR . 36051 1 33 33 SER . 36051 1 34 34 GLN . 36051 1 35 35 CYS . 36051 1 36 36 LEU . 36051 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 . THR 1 1 36051 1 . GLN 2 2 36051 1 . SER 3 3 36051 1 . HIS 4 4 36051 1 . TYR 5 5 36051 1 . GLY 6 6 36051 1 . GLN 7 7 36051 1 . CYS 8 8 36051 1 . GLY 9 9 36051 1 . GLY 10 10 36051 1 . ILE 11 11 36051 1 . GLY 12 12 36051 1 . TYR 13 13 36051 1 . SER 14 14 36051 1 . GLY 15 15 36051 1 . PRO 16 16 36051 1 . THR 17 17 36051 1 . VAL 18 18 36051 1 . CYS 19 19 36051 1 . ALA 20 20 36051 1 . SER 21 21 36051 1 . GLY 22 22 36051 1 . THR 23 23 36051 1 . THR 24 24 36051 1 . CYS 25 25 36051 1 . GLN 26 26 36051 1 . VAL 27 27 36051 1 . LEU 28 28 36051 1 . ASN 29 29 36051 1 . PRO 30 30 36051 1 . TYR 31 31 36051 1 . TYR 32 32 36051 1 . SER 33 33 36051 1 . GLN 34 34 36051 1 . CYS 35 35 36051 1 . LEU 36 36 36051 1 stop_ save_ save_entity_MAN _Entity.Sf_category entity _Entity.Sf_framecode entity_MAN _Entity.Entry_ID 36051 _Entity.ID 2 _Entity.BMRB_code MAN _Entity.Name ALPHA-D-MANNOSE _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 MAN _Entity.Nonpolymer_comp_label $chem_comp_MAN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 180.156 _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 ALPHA-D-MANNOSE BMRB 36051 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ALPHA-D-MANNOSE BMRB 36051 2 MAN 'Three letter code' 36051 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 MAN $chem_comp_MAN 36051 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 36051 _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 . 51453 organism . 'Hypocrea jecorina' 'Hypocrea jecorina' . . Eukaryoya Fungi Trichoderma jecorina . . . . . . . . . . . . . 36051 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 36051 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 36051 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MAN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAN _Chem_comp.Entry_ID 36051 _Chem_comp.ID MAN _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-D-MANNOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code MAN _Chem_comp.PDB_code MAN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-02 _Chem_comp.Modified_date 2014-04-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MAN _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _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 1GPZ _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 C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 36051 MAN C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 36051 MAN InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 InChI InChI 1.03 36051 MAN OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 36051 MAN OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 36051 MAN OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 36051 MAN WQZGKKKJIJFFOK-PQMKYFCFSA-N InChIKey InChI 1.03 36051 MAN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 36051 MAN alpha-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 36051 MAN 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 C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 99.738 . -29.415 . 24.222 . -1.692 -0.156 -0.316 1 . 36051 MAN C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 101.239 . -29.305 . 24.564 . -0.878 0.091 -1.588 2 . 36051 MAN C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 102.016 . -28.461 . 23.551 . 0.535 -0.467 -1.391 3 . 36051 MAN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 101.699 . -28.940 . 22.129 . 1.126 0.134 -0.111 4 . 36051 MAN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 100.197 . -28.798 . 21.881 . 0.160 -0.117 1.048 5 . 36051 MAN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 99.829 . -29.254 . 20.463 . 0.757 0.448 2.339 6 . 36051 MAN O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 99.000 . -28.349 . 24.713 . -1.735 -1.558 -0.046 7 . 36051 MAN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 101.809 . -30.606 . 24.635 . -0.808 1.494 -1.845 8 . 36051 MAN O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 103.406 . -28.578 . 23.812 . 1.350 -0.113 -2.511 9 . 36051 MAN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 102.419 . -28.180 . 21.167 . 2.384 -0.482 0.170 10 . 36051 MAN O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 99.454 . -29.636 . 22.812 . -1.087 0.520 0.784 11 . 36051 MAN O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 98.821 . -28.437 . 19.876 . -0.142 0.211 3.423 12 . 36051 MAN H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 99.408 . -30.340 . 24.750 . -2.707 0.216 -0.457 13 . 36051 MAN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 101.314 . -28.790 . 25.550 . -1.354 -0.410 -2.430 14 . 36051 MAN H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 101.716 . -27.391 . 23.643 . 0.491 -1.552 -1.300 15 . 36051 MAN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 102.004 . -30.007 . 22.028 . 1.267 1.207 -0.244 16 . 36051 MAN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 99.938 . -27.722 . 22.018 . 0.002 -1.189 1.162 17 . 36051 MAN H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 100.731 . -29.309 . 19.811 . 0.915 1.521 2.226 18 . 36051 MAN H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 99.533 . -30.329 . 20.450 . 1.710 -0.039 2.543 19 . 36051 MAN HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 98.076 . -28.416 . 24.502 . -2.260 -1.672 0.757 20 . 36051 MAN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 102.732 . -30.538 . 24.845 . -1.717 1.804 -1.955 21 . 36051 MAN HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 103.888 . -28.054 . 23.183 . 0.934 -0.501 -3.293 22 . 36051 MAN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 102.222 . -28.476 . 20.286 . 2.958 -0.305 -0.587 23 . 36051 MAN HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 98.593 . -28.719 . 18.998 . 0.270 0.582 4.215 24 . 36051 MAN 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 C1 C2 no N 1 . 36051 MAN 2 . SING C1 O1 no N 2 . 36051 MAN 3 . SING C1 O5 no N 3 . 36051 MAN 4 . SING C1 H1 no N 4 . 36051 MAN 5 . SING C2 C3 no N 5 . 36051 MAN 6 . SING C2 O2 no N 6 . 36051 MAN 7 . SING C2 H2 no N 7 . 36051 MAN 8 . SING C3 C4 no N 8 . 36051 MAN 9 . SING C3 O3 no N 9 . 36051 MAN 10 . SING C3 H3 no N 10 . 36051 MAN 11 . SING C4 C5 no N 11 . 36051 MAN 12 . SING C4 O4 no N 12 . 36051 MAN 13 . SING C4 H4 no N 13 . 36051 MAN 14 . SING C5 C6 no N 14 . 36051 MAN 15 . SING C5 O5 no N 15 . 36051 MAN 16 . SING C5 H5 no N 16 . 36051 MAN 17 . SING C6 O6 no N 17 . 36051 MAN 18 . SING C6 H61 no N 18 . 36051 MAN 19 . SING C6 H62 no N 19 . 36051 MAN 20 . SING O1 HO1 no N 20 . 36051 MAN 21 . SING O2 HO2 no N 21 . 36051 MAN 22 . SING O3 HO3 no N 22 . 36051 MAN 23 . SING O4 HO4 no N 23 . 36051 MAN 24 . SING O6 HO6 no N 24 . 36051 MAN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36051 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 90% H2O/10% D2O' _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 CBM 'natural abundance' . . 1 $entity_1 . protein 5 . . mg/mL . . . . 36051 1 2 DSS 'natural abundance' . . . . . . 0.1 . . mg/mL . . . . 36051 1 3 'sodium acetate' [U-2H] . . . . . buffer 50 . . mM . . . . 36051 1 4 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36051 1 5 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36051 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36051 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '5 mg/mL CBM, 50 mM [U-2H] sodium acetate, 0.1 mg/mL DSS, 100% D2O' _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 CBM 'natural abundance' . . 1 $entity_1 . protein 5 . . mg/mL . . . . 36051 2 2 DSS 'natural abundance' . . . . . . 0.1 . . mg/mL . . . . 36051 2 3 'sodium acetate' [U-2H] . . . . . buffer 50 . . mM . . . . 36051 2 4 D2O [U-2H] . . . . . solvent 100 . . % . . . . 36051 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36051 _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' 50 . mM 36051 1 pH 5 . pH 36051 1 pressure 1 . atm 36051 1 temperature 298 . K 36051 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36051 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36051 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36051 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36051 _Software.ID 2 _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' . . 36051 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36051 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36051 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 36051 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36051 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36051 _Software.ID 4 _Software.Name SANE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Duggan, Legge, Dyson & Wright' . . 36051 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36051 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36051 _Software.ID 5 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36051 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 36051 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36051 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _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 36051 _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 NMR_spectrometer_1 Bruker AvanceIII . 600 . . . 36051 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 36051 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 5 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 6 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 8 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 10 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 11 '2D 1H-13C HSQC-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 12 '2D 1H-13C H2BC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36051 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 36051 _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 0.000 internal indirect 0.25144953 . . . . . 36051 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36051 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 36051 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36051 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36051 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 36051 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36051 1 4 '2D 1H-13C HSQC' 1 $sample_1 isotropic 36051 1 5 '2D 1H-13C HSQC-TOCSY' 1 $sample_1 isotropic 36051 1 6 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36051 1 7 '2D 1H-1H TOCSY' 2 $sample_2 isotropic 36051 1 8 '2D DQF-COSY' 2 $sample_2 isotropic 36051 1 9 '2D 1H-1H NOESY' 2 $sample_2 isotropic 36051 1 10 '2D 1H-13C HSQC' 2 $sample_2 isotropic 36051 1 11 '2D 1H-13C HSQC-TOCSY' 2 $sample_2 isotropic 36051 1 12 '2D 1H-13C H2BC' 2 $sample_2 isotropic 36051 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR HA H 1 4.0590 0.02 . 1 . . . A 1 THR HA . 36051 1 2 . 1 1 1 1 THR HB H 1 4.1240 0.02 . 1 . . . A 1 THR HB . 36051 1 3 . 1 1 1 1 THR HG21 H 1 1.3160 0.02 . 1 . . . A 1 THR HG21 . 36051 1 4 . 1 1 1 1 THR HG22 H 1 1.3160 0.02 . 1 . . . A 1 THR HG22 . 36051 1 5 . 1 1 1 1 THR HG23 H 1 1.3160 0.02 . 1 . . . A 1 THR HG23 . 36051 1 6 . 1 1 1 1 THR C C 13 170.9400 0.3 . 1 . . . A 1 THR C . 36051 1 7 . 1 1 1 1 THR CA C 13 70.6300 0.3 . 1 . . . A 1 THR CA . 36051 1 8 . 1 1 1 1 THR CB C 13 79.1800 0.3 . 1 . . . A 1 THR CB . 36051 1 9 . 1 1 1 1 THR CG2 C 13 21.5000 0.3 . 1 . . . A 1 THR CG2 . 36051 1 10 . 1 1 2 2 GLN H H 1 9.2950 0.02 . 1 . . . A 2 GLN H . 36051 1 11 . 1 1 2 2 GLN HA H 1 4.8000 0.02 . 1 . . . A 2 GLN HA . 36051 1 12 . 1 1 2 2 GLN HB2 H 1 1.7270 0.02 . 2 . . . A 2 GLN HB2 . 36051 1 13 . 1 1 2 2 GLN HB3 H 1 1.8300 0.02 . 2 . . . A 2 GLN HB3 . 36051 1 14 . 1 1 2 2 GLN HG2 H 1 2.2470 0.02 . 2 . . . A 2 GLN HG2 . 36051 1 15 . 1 1 2 2 GLN HG3 H 1 2.6890 0.02 . 2 . . . A 2 GLN HG3 . 36051 1 16 . 1 1 2 2 GLN HE21 H 1 8.8460 0.02 . 1 . . . A 2 GLN HE21 . 36051 1 17 . 1 1 2 2 GLN HE22 H 1 7.1300 0.02 . 1 . . . A 2 GLN HE22 . 36051 1 18 . 1 1 2 2 GLN C C 13 174.5800 0.3 . 1 . . . A 2 GLN C . 36051 1 19 . 1 1 2 2 GLN CA C 13 53.7300 0.3 . 1 . . . A 2 GLN CA . 36051 1 20 . 1 1 2 2 GLN CB C 13 31.3200 0.3 . 1 . . . A 2 GLN CB . 36051 1 21 . 1 1 2 2 GLN CG C 13 32.6600 0.3 . 1 . . . A 2 GLN CG . 36051 1 22 . 1 1 2 2 GLN N N 15 122.7700 0.2 . 1 . . . A 2 GLN N . 36051 1 23 . 1 1 2 2 GLN NE2 N 15 115.6500 0.2 . 1 . . . A 2 GLN NE2 . 36051 1 24 . 1 1 3 3 SER H H 1 8.9220 0.02 . 1 . . . A 3 SER H . 36051 1 25 . 1 1 3 3 SER HA H 1 4.4090 0.02 . 1 . . . A 3 SER HA . 36051 1 26 . 1 1 3 3 SER HB2 H 1 3.8790 0.02 . 1 . . . A 3 SER HB2 . 36051 1 27 . 1 1 3 3 SER HB3 H 1 3.9730 0.02 . 1 . . . A 3 SER HB3 . 36051 1 28 . 1 1 3 3 SER C C 13 173.8500 0.3 . 1 . . . A 3 SER C . 36051 1 29 . 1 1 3 3 SER CA C 13 58.3000 0.3 . 1 . . . A 3 SER CA . 36051 1 30 . 1 1 3 3 SER CB C 13 64.9300 0.3 . 1 . . . A 3 SER CB . 36051 1 31 . 1 1 3 3 SER N N 15 121.0500 0.2 . 1 . . . A 3 SER N . 36051 1 32 . 1 1 4 4 HIS H H 1 8.8410 0.02 . 1 . . . A 4 HIS H . 36051 1 33 . 1 1 4 4 HIS HA H 1 4.0230 0.02 . 1 . . . A 4 HIS HA . 36051 1 34 . 1 1 4 4 HIS HB2 H 1 2.9250 0.02 . 2 . . . A 4 HIS HB2 . 36051 1 35 . 1 1 4 4 HIS HB3 H 1 3.0860 0.02 . 2 . . . A 4 HIS HB3 . 36051 1 36 . 1 1 4 4 HIS HD2 H 1 6.7750 0.02 . 1 . . . A 4 HIS HD2 . 36051 1 37 . 1 1 4 4 HIS HE1 H 1 8.4960 0.02 . 1 . . . A 4 HIS HE1 . 36051 1 38 . 1 1 4 4 HIS C C 13 174.7700 0.3 . 1 . . . A 4 HIS C . 36051 1 39 . 1 1 4 4 HIS CA C 13 55.9900 0.3 . 1 . . . A 4 HIS CA . 36051 1 40 . 1 1 4 4 HIS CB C 13 28.9000 0.3 . 1 . . . A 4 HIS CB . 36051 1 41 . 1 1 4 4 HIS CD2 C 13 117.6700 0.3 . 1 . . . A 4 HIS CD2 . 36051 1 42 . 1 1 4 4 HIS CE1 C 13 136.2790 0.3 . 1 . . . A 4 HIS CE1 . 36051 1 43 . 1 1 4 4 HIS N N 15 120.7600 0.2 . 1 . . . A 4 HIS N . 36051 1 44 . 1 1 5 5 TYR H H 1 9.4150 0.02 . 1 . . . A 5 TYR H . 36051 1 45 . 1 1 5 5 TYR HA H 1 4.0850 0.02 . 1 . . . A 5 TYR HA . 36051 1 46 . 1 1 5 5 TYR HB2 H 1 3.3270 0.02 . 2 . . . A 5 TYR HB2 . 36051 1 47 . 1 1 5 5 TYR HB3 H 1 3.0910 0.02 . 2 . . . A 5 TYR HB3 . 36051 1 48 . 1 1 5 5 TYR HD1 H 1 6.8040 0.02 . 3 . . . A 5 TYR HD1 . 36051 1 49 . 1 1 5 5 TYR HD2 H 1 6.8040 0.02 . 3 . . . A 5 TYR HD2 . 36051 1 50 . 1 1 5 5 TYR HE1 H 1 6.4600 0.02 . 3 . . . A 5 TYR HE1 . 36051 1 51 . 1 1 5 5 TYR HE2 H 1 6.4600 0.02 . 3 . . . A 5 TYR HE2 . 36051 1 52 . 1 1 5 5 TYR C C 13 175.9400 0.3 . 1 . . . A 5 TYR C . 36051 1 53 . 1 1 5 5 TYR CA C 13 61.8300 0.3 . 1 . . . A 5 TYR CA . 36051 1 54 . 1 1 5 5 TYR CB C 13 36.0500 0.3 . 1 . . . A 5 TYR CB . 36051 1 55 . 1 1 5 5 TYR CD1 C 13 132.7700 0.3 . 3 . . . A 5 TYR CD1 . 36051 1 56 . 1 1 5 5 TYR CD2 C 13 132.7700 0.3 . 3 . . . A 5 TYR CD2 . 36051 1 57 . 1 1 5 5 TYR CE1 C 13 117.6800 0.3 . 3 . . . A 5 TYR CE1 . 36051 1 58 . 1 1 5 5 TYR CE2 C 13 117.6800 0.3 . 3 . . . A 5 TYR CE2 . 36051 1 59 . 1 1 5 5 TYR N N 15 121.0000 0.2 . 1 . . . A 5 TYR N . 36051 1 60 . 1 1 6 6 GLY H H 1 8.7430 0.02 . 1 . . . A 6 GLY H . 36051 1 61 . 1 1 6 6 GLY HA2 H 1 4.2550 0.02 . 1 . . . A 6 GLY HA2 . 36051 1 62 . 1 1 6 6 GLY HA3 H 1 3.4590 0.02 . 1 . . . A 6 GLY HA3 . 36051 1 63 . 1 1 6 6 GLY C C 13 171.6500 0.3 . 1 . . . A 6 GLY C . 36051 1 64 . 1 1 6 6 GLY CA C 13 44.5800 0.3 . 1 . . . A 6 GLY CA . 36051 1 65 . 1 1 6 6 GLY N N 15 110.1400 0.2 . 1 . . . A 6 GLY N . 36051 1 66 . 1 1 7 7 GLN H H 1 8.7020 0.02 . 1 . . . A 7 GLN H . 36051 1 67 . 1 1 7 7 GLN HA H 1 4.2890 0.02 . 1 . . . A 7 GLN HA . 36051 1 68 . 1 1 7 7 GLN HB2 H 1 2.0630 0.02 . 2 . . . A 7 GLN HB2 . 36051 1 69 . 1 1 7 7 GLN HB3 H 1 1.6800 0.02 . 2 . . . A 7 GLN HB3 . 36051 1 70 . 1 1 7 7 GLN HG2 H 1 1.0440 0.02 . 2 . . . A 7 GLN HG2 . 36051 1 71 . 1 1 7 7 GLN HG3 H 1 2.2900 0.02 . 2 . . . A 7 GLN HG3 . 36051 1 72 . 1 1 7 7 GLN HE21 H 1 7.2100 0.02 . 1 . . . A 7 GLN HE21 . 36051 1 73 . 1 1 7 7 GLN HE22 H 1 6.9900 0.02 . 1 . . . A 7 GLN HE22 . 36051 1 74 . 1 1 7 7 GLN C C 13 174.2700 0.3 . 1 . . . A 7 GLN C . 36051 1 75 . 1 1 7 7 GLN CA C 13 56.0900 0.3 . 1 . . . A 7 GLN CA . 36051 1 76 . 1 1 7 7 GLN CB C 13 27.5300 0.3 . 1 . . . A 7 GLN CB . 36051 1 77 . 1 1 7 7 GLN CG C 13 33.3600 0.3 . 1 . . . A 7 GLN CG . 36051 1 78 . 1 1 7 7 GLN N N 15 123.0900 0.2 . 1 . . . A 7 GLN N . 36051 1 79 . 1 1 7 7 GLN NE2 N 15 109.3700 0.2 . 1 . . . A 7 GLN NE2 . 36051 1 80 . 1 1 8 8 CYS H H 1 7.9540 0.02 . 1 . . . A 8 CYS H . 36051 1 81 . 1 1 8 8 CYS HA H 1 5.1950 0.02 . 1 . . . A 8 CYS HA . 36051 1 82 . 1 1 8 8 CYS HB2 H 1 3.4720 0.02 . 1 . . . A 8 CYS HB2 . 36051 1 83 . 1 1 8 8 CYS HB3 H 1 2.8000 0.02 . 1 . . . A 8 CYS HB3 . 36051 1 84 . 1 1 8 8 CYS C C 13 172.8860 0.3 . 1 . . . A 8 CYS C . 36051 1 85 . 1 1 8 8 CYS CA C 13 55.6400 0.3 . 1 . . . A 8 CYS CA . 36051 1 86 . 1 1 8 8 CYS CB C 13 46.8800 0.3 . 1 . . . A 8 CYS CB . 36051 1 87 . 1 1 8 8 CYS N N 15 115.8800 0.2 . 1 . . . A 8 CYS N . 36051 1 88 . 1 1 9 9 GLY H H 1 6.6600 0.02 . 1 . . . A 9 GLY H . 36051 1 89 . 1 1 9 9 GLY HA2 H 1 3.8170 0.02 . 2 . . . A 9 GLY HA2 . 36051 1 90 . 1 1 9 9 GLY HA3 H 1 4.2300 0.02 . 2 . . . A 9 GLY HA3 . 36051 1 91 . 1 1 9 9 GLY C C 13 171.1000 0.3 . 1 . . . A 9 GLY C . 36051 1 92 . 1 1 9 9 GLY CA C 13 45.4000 0.3 . 1 . . . A 9 GLY CA . 36051 1 93 . 1 1 9 9 GLY N N 15 108.1610 0.2 . 1 . . . A 9 GLY N . 36051 1 94 . 1 1 10 10 GLY H H 1 8.6150 0.02 . 1 . . . A 10 GLY H . 36051 1 95 . 1 1 10 10 GLY HA2 H 1 4.3120 0.02 . 2 . . . A 10 GLY HA2 . 36051 1 96 . 1 1 10 10 GLY HA3 H 1 3.8160 0.02 . 2 . . . A 10 GLY HA3 . 36051 1 97 . 1 1 10 10 GLY CA C 13 43.4700 0.3 . 1 . . . A 10 GLY CA . 36051 1 98 . 1 1 10 10 GLY N N 15 112.0090 0.2 . 1 . . . A 10 GLY N . 36051 1 99 . 1 1 11 11 ILE H H 1 8.3800 0.02 . 1 . . . A 11 ILE H . 36051 1 100 . 1 1 11 11 ILE HA H 1 3.7880 0.02 . 1 . . . A 11 ILE HA . 36051 1 101 . 1 1 11 11 ILE HB H 1 1.2720 0.02 . 1 . . . A 11 ILE HB . 36051 1 102 . 1 1 11 11 ILE HG12 H 1 0.9740 0.02 . 1 . . . A 11 ILE HG12 . 36051 1 103 . 1 1 11 11 ILE HG13 H 1 1.5020 0.02 . 1 . . . A 11 ILE HG13 . 36051 1 104 . 1 1 11 11 ILE HG21 H 1 0.8950 0.02 . 1 . . . A 11 ILE HG21 . 36051 1 105 . 1 1 11 11 ILE HG22 H 1 0.8950 0.02 . 1 . . . A 11 ILE HG22 . 36051 1 106 . 1 1 11 11 ILE HG23 H 1 0.8950 0.02 . 1 . . . A 11 ILE HG23 . 36051 1 107 . 1 1 11 11 ILE HD11 H 1 0.4780 0.02 . 1 . . . A 11 ILE HD11 . 36051 1 108 . 1 1 11 11 ILE HD12 H 1 0.4780 0.02 . 1 . . . A 11 ILE HD12 . 36051 1 109 . 1 1 11 11 ILE HD13 H 1 0.4780 0.02 . 1 . . . A 11 ILE HD13 . 36051 1 110 . 1 1 11 11 ILE C C 13 177.7980 0.3 . 1 . . . A 11 ILE C . 36051 1 111 . 1 1 11 11 ILE CA C 13 64.4200 0.3 . 1 . . . A 11 ILE CA . 36051 1 112 . 1 1 11 11 ILE CB C 13 38.3100 0.3 . 1 . . . A 11 ILE CB . 36051 1 113 . 1 1 11 11 ILE CG1 C 13 28.8000 0.3 . 1 . . . A 11 ILE CG1 . 36051 1 114 . 1 1 11 11 ILE CG2 C 13 17.1300 0.3 . 1 . . . A 11 ILE CG2 . 36051 1 115 . 1 1 11 11 ILE CD1 C 13 13.3900 0.3 . 1 . . . A 11 ILE CD1 . 36051 1 116 . 1 1 11 11 ILE N N 15 124.7200 0.2 . 1 . . . A 11 ILE N . 36051 1 117 . 1 1 12 12 GLY H H 1 9.0740 0.02 . 1 . . . A 12 GLY H . 36051 1 118 . 1 1 12 12 GLY HA2 H 1 3.7350 0.02 . 1 . . . A 12 GLY HA2 . 36051 1 119 . 1 1 12 12 GLY HA3 H 1 4.3120 0.02 . 1 . . . A 12 GLY HA3 . 36051 1 120 . 1 1 12 12 GLY C C 13 173.9500 0.3 . 1 . . . A 12 GLY C . 36051 1 121 . 1 1 12 12 GLY CA C 13 45.3400 0.3 . 1 . . . A 12 GLY CA . 36051 1 122 . 1 1 12 12 GLY N N 15 117.0920 0.2 . 1 . . . A 12 GLY N . 36051 1 123 . 1 1 13 13 TYR H H 1 7.9460 0.02 . 1 . . . A 13 TYR H . 36051 1 124 . 1 1 13 13 TYR HA H 1 4.5970 0.02 . 1 . . . A 13 TYR HA . 36051 1 125 . 1 1 13 13 TYR HB2 H 1 2.8300 0.02 . 1 . . . A 13 TYR HB2 . 36051 1 126 . 1 1 13 13 TYR HB3 H 1 2.8300 0.02 . 1 . . . A 13 TYR HB3 . 36051 1 127 . 1 1 13 13 TYR HD1 H 1 6.8880 0.02 . 3 . . . A 13 TYR HD1 . 36051 1 128 . 1 1 13 13 TYR HD2 H 1 6.8880 0.02 . 3 . . . A 13 TYR HD2 . 36051 1 129 . 1 1 13 13 TYR HE1 H 1 6.4540 0.02 . 3 . . . A 13 TYR HE1 . 36051 1 130 . 1 1 13 13 TYR HE2 H 1 6.4540 0.02 . 3 . . . A 13 TYR HE2 . 36051 1 131 . 1 1 13 13 TYR C C 13 176.3200 0.3 . 1 . . . A 13 TYR C . 36051 1 132 . 1 1 13 13 TYR CA C 13 58.1380 0.3 . 1 . . . A 13 TYR CA . 36051 1 133 . 1 1 13 13 TYR CB C 13 38.9200 0.3 . 1 . . . A 13 TYR CB . 36051 1 134 . 1 1 13 13 TYR CD1 C 13 132.7000 0.3 . 3 . . . A 13 TYR CD1 . 36051 1 135 . 1 1 13 13 TYR CD2 C 13 132.7000 0.3 . 3 . . . A 13 TYR CD2 . 36051 1 136 . 1 1 13 13 TYR CE1 C 13 117.8600 0.3 . 3 . . . A 13 TYR CE1 . 36051 1 137 . 1 1 13 13 TYR CE2 C 13 117.8600 0.3 . 3 . . . A 13 TYR CE2 . 36051 1 138 . 1 1 13 13 TYR N N 15 121.8400 0.2 . 1 . . . A 13 TYR N . 36051 1 139 . 1 1 14 14 SER H H 1 8.3970 0.02 . 1 . . . A 14 SER H . 36051 1 140 . 1 1 14 14 SER HA H 1 4.5030 0.02 . 1 . . . A 14 SER HA . 36051 1 141 . 1 1 14 14 SER HB2 H 1 3.7730 0.02 . 1 . . . A 14 SER HB2 . 36051 1 142 . 1 1 14 14 SER HB3 H 1 3.6230 0.02 . 1 . . . A 14 SER HB3 . 36051 1 143 . 1 1 14 14 SER C C 13 173.4200 0.3 . 1 . . . A 14 SER C . 36051 1 144 . 1 1 14 14 SER CA C 13 57.0000 0.3 . 1 . . . A 14 SER CA . 36051 1 145 . 1 1 14 14 SER CB C 13 64.0500 0.3 . 1 . . . A 14 SER CB . 36051 1 146 . 1 1 14 14 SER N N 15 123.8400 0.2 . 1 . . . A 14 SER N . 36051 1 147 . 1 1 15 15 GLY H H 1 5.1890 0.02 . 1 . . . A 15 GLY H . 36051 1 148 . 1 1 15 15 GLY HA2 H 1 4.0360 0.02 . 1 . . . A 15 GLY HA2 . 36051 1 149 . 1 1 15 15 GLY HA3 H 1 3.6550 0.02 . 1 . . . A 15 GLY HA3 . 36051 1 150 . 1 1 15 15 GLY C C 13 170.4280 0.3 . 1 . . . A 15 GLY C . 36051 1 151 . 1 1 15 15 GLY CA C 13 44.9400 0.3 . 1 . . . A 15 GLY CA . 36051 1 152 . 1 1 15 15 GLY N N 15 108.4200 0.2 . 1 . . . A 15 GLY N . 36051 1 153 . 1 1 16 16 PRO HA H 1 4.4710 0.02 . 1 . . . A 16 PRO HA . 36051 1 154 . 1 1 16 16 PRO HB2 H 1 1.7210 0.02 . 1 . . . A 16 PRO HB2 . 36051 1 155 . 1 1 16 16 PRO HB3 H 1 2.3410 0.02 . 1 . . . A 16 PRO HB3 . 36051 1 156 . 1 1 16 16 PRO HG2 H 1 2.0170 0.02 . 2 . . . A 16 PRO HG2 . 36051 1 157 . 1 1 16 16 PRO HG3 H 1 2.0350 0.02 . 2 . . . A 16 PRO HG3 . 36051 1 158 . 1 1 16 16 PRO HD2 H 1 3.4980 0.02 . 2 . . . A 16 PRO HD2 . 36051 1 159 . 1 1 16 16 PRO HD3 H 1 3.6850 0.02 . 2 . . . A 16 PRO HD3 . 36051 1 160 . 1 1 16 16 PRO CA C 13 63.3300 0.3 . 1 . . . A 16 PRO CA . 36051 1 161 . 1 1 16 16 PRO CB C 13 32.5800 0.3 . 1 . . . A 16 PRO CB . 36051 1 162 . 1 1 16 16 PRO CG C 13 27.5300 0.3 . 1 . . . A 16 PRO CG . 36051 1 163 . 1 1 16 16 PRO CD C 13 49.7500 0.3 . 1 . . . A 16 PRO CD . 36051 1 164 . 1 1 17 17 THR H H 1 8.3440 0.02 . 1 . . . A 17 THR H . 36051 1 165 . 1 1 17 17 THR HA H 1 4.7010 0.02 . 1 . . . A 17 THR HA . 36051 1 166 . 1 1 17 17 THR HB H 1 4.5850 0.02 . 1 . . . A 17 THR HB . 36051 1 167 . 1 1 17 17 THR HG21 H 1 1.3160 0.02 . 1 . . . A 17 THR HG21 . 36051 1 168 . 1 1 17 17 THR HG22 H 1 1.3160 0.02 . 1 . . . A 17 THR HG22 . 36051 1 169 . 1 1 17 17 THR HG23 H 1 1.3160 0.02 . 1 . . . A 17 THR HG23 . 36051 1 170 . 1 1 17 17 THR C C 13 173.8350 0.3 . 1 . . . A 17 THR C . 36051 1 171 . 1 1 17 17 THR CA C 13 61.2000 0.3 . 1 . . . A 17 THR CA . 36051 1 172 . 1 1 17 17 THR CB C 13 70.3800 0.3 . 1 . . . A 17 THR CB . 36051 1 173 . 1 1 17 17 THR CG2 C 13 21.4300 0.3 . 1 . . . A 17 THR CG2 . 36051 1 174 . 1 1 17 17 THR N N 15 110.5700 0.2 . 1 . . . A 17 THR N . 36051 1 175 . 1 1 18 18 VAL H H 1 7.2800 0.02 . 1 . . . A 18 VAL H . 36051 1 176 . 1 1 18 18 VAL HA H 1 4.0780 0.02 . 1 . . . A 18 VAL HA . 36051 1 177 . 1 1 18 18 VAL HB H 1 1.9860 0.02 . 1 . . . A 18 VAL HB . 36051 1 178 . 1 1 18 18 VAL HG11 H 1 0.9670 0.02 . 1 . . . A 18 VAL HG11 . 36051 1 179 . 1 1 18 18 VAL HG12 H 1 0.9670 0.02 . 1 . . . A 18 VAL HG12 . 36051 1 180 . 1 1 18 18 VAL HG13 H 1 0.9670 0.02 . 1 . . . A 18 VAL HG13 . 36051 1 181 . 1 1 18 18 VAL HG21 H 1 0.9670 0.02 . 1 . . . A 18 VAL HG21 . 36051 1 182 . 1 1 18 18 VAL HG22 H 1 0.9670 0.02 . 1 . . . A 18 VAL HG22 . 36051 1 183 . 1 1 18 18 VAL HG23 H 1 0.9670 0.02 . 1 . . . A 18 VAL HG23 . 36051 1 184 . 1 1 18 18 VAL C C 13 175.9790 0.3 . 1 . . . A 18 VAL C . 36051 1 185 . 1 1 18 18 VAL CA C 13 62.1500 0.3 . 1 . . . A 18 VAL CA . 36051 1 186 . 1 1 18 18 VAL CB C 13 32.3400 0.3 . 1 . . . A 18 VAL CB . 36051 1 187 . 1 1 18 18 VAL CG1 C 13 21.1600 0.3 . 1 . . . A 18 VAL CG1 . 36051 1 188 . 1 1 18 18 VAL CG2 C 13 21.1600 0.3 . 1 . . . A 18 VAL CG2 . 36051 1 189 . 1 1 18 18 VAL N N 15 121.6300 0.2 . 1 . . . A 18 VAL N . 36051 1 190 . 1 1 19 19 CYS H H 1 8.6970 0.02 . 1 . . . A 19 CYS H . 36051 1 191 . 1 1 19 19 CYS HA H 1 4.5440 0.02 . 1 . . . A 19 CYS HA . 36051 1 192 . 1 1 19 19 CYS HB2 H 1 2.2660 0.02 . 1 . . . A 19 CYS HB2 . 36051 1 193 . 1 1 19 19 CYS HB3 H 1 3.6380 0.02 . 1 . . . A 19 CYS HB3 . 36051 1 194 . 1 1 19 19 CYS C C 13 173.9240 0.3 . 1 . . . A 19 CYS C . 36051 1 195 . 1 1 19 19 CYS CA C 13 55.4000 0.3 . 1 . . . A 19 CYS CA . 36051 1 196 . 1 1 19 19 CYS CB C 13 39.6200 0.3 . 1 . . . A 19 CYS CB . 36051 1 197 . 1 1 19 19 CYS N N 15 126.9800 0.2 . 1 . . . A 19 CYS N . 36051 1 198 . 1 1 20 20 ALA H H 1 7.6970 0.02 . 1 . . . A 20 ALA H . 36051 1 199 . 1 1 20 20 ALA HA H 1 4.3110 0.02 . 1 . . . A 20 ALA HA . 36051 1 200 . 1 1 20 20 ALA HB1 H 1 1.3250 0.02 . 1 . . . A 20 ALA HB1 . 36051 1 201 . 1 1 20 20 ALA HB2 H 1 1.3250 0.02 . 1 . . . A 20 ALA HB2 . 36051 1 202 . 1 1 20 20 ALA HB3 H 1 1.3250 0.02 . 1 . . . A 20 ALA HB3 . 36051 1 203 . 1 1 20 20 ALA C C 13 176.5790 0.3 . 1 . . . A 20 ALA C . 36051 1 204 . 1 1 20 20 ALA CA C 13 51.9800 0.3 . 1 . . . A 20 ALA CA . 36051 1 205 . 1 1 20 20 ALA CB C 13 20.3200 0.3 . 1 . . . A 20 ALA CB . 36051 1 206 . 1 1 20 20 ALA N N 15 123.4300 0.2 . 1 . . . A 20 ALA N . 36051 1 207 . 1 1 21 21 SER H H 1 8.6590 0.02 . 1 . . . A 21 SER H . 36051 1 208 . 1 1 21 21 SER HA H 1 4.1900 0.02 . 1 . . . A 21 SER HA . 36051 1 209 . 1 1 21 21 SER HB2 H 1 3.8390 0.02 . 1 . . . A 21 SER HB2 . 36051 1 210 . 1 1 21 21 SER HB3 H 1 3.8390 0.02 . 1 . . . A 21 SER HB3 . 36051 1 211 . 1 1 21 21 SER C C 13 174.8000 0.3 . 1 . . . A 21 SER C . 36051 1 212 . 1 1 21 21 SER CA C 13 60.2000 0.3 . 1 . . . A 21 SER CA . 36051 1 213 . 1 1 21 21 SER CB C 13 62.9500 0.3 . 1 . . . A 21 SER CB . 36051 1 214 . 1 1 21 21 SER N N 15 116.2500 0.2 . 1 . . . A 21 SER N . 36051 1 215 . 1 1 22 22 GLY H H 1 8.8950 0.02 . 1 . . . A 22 GLY H . 36051 1 216 . 1 1 22 22 GLY HA2 H 1 3.6040 0.02 . 1 . . . A 22 GLY HA2 . 36051 1 217 . 1 1 22 22 GLY HA3 H 1 4.2800 0.02 . 1 . . . A 22 GLY HA3 . 36051 1 218 . 1 1 22 22 GLY C C 13 173.9900 0.3 . 1 . . . A 22 GLY C . 36051 1 219 . 1 1 22 22 GLY CA C 13 44.9000 0.3 . 1 . . . A 22 GLY CA . 36051 1 220 . 1 1 22 22 GLY N N 15 114.3100 0.2 . 1 . . . A 22 GLY N . 36051 1 221 . 1 1 23 23 THR H H 1 8.1970 0.02 . 1 . . . A 23 THR H . 36051 1 222 . 1 1 23 23 THR HA H 1 4.6960 0.02 . 1 . . . A 23 THR HA . 36051 1 223 . 1 1 23 23 THR HB H 1 3.7220 0.02 . 1 . . . A 23 THR HB . 36051 1 224 . 1 1 23 23 THR HG21 H 1 0.3790 0.02 . 1 . . . A 23 THR HG21 . 36051 1 225 . 1 1 23 23 THR HG22 H 1 0.3790 0.02 . 1 . . . A 23 THR HG22 . 36051 1 226 . 1 1 23 23 THR HG23 H 1 0.3790 0.02 . 1 . . . A 23 THR HG23 . 36051 1 227 . 1 1 23 23 THR C C 13 172.8600 0.3 . 1 . . . A 23 THR C . 36051 1 228 . 1 1 23 23 THR CA C 13 59.6900 0.3 . 1 . . . A 23 THR CA . 36051 1 229 . 1 1 23 23 THR CB C 13 72.2900 0.3 . 1 . . . A 23 THR CB . 36051 1 230 . 1 1 23 23 THR CG2 C 13 22.1800 0.3 . 1 . . . A 23 THR CG2 . 36051 1 231 . 1 1 23 23 THR N N 15 111.2300 0.2 . 1 . . . A 23 THR N . 36051 1 232 . 1 1 24 24 THR H H 1 9.3770 0.02 . 1 . . . A 24 THR H . 36051 1 233 . 1 1 24 24 THR HA H 1 4.5020 0.02 . 1 . . . A 24 THR HA . 36051 1 234 . 1 1 24 24 THR HB H 1 4.0060 0.02 . 1 . . . A 24 THR HB . 36051 1 235 . 1 1 24 24 THR HG21 H 1 1.1120 0.02 . 1 . . . A 24 THR HG21 . 36051 1 236 . 1 1 24 24 THR HG22 H 1 1.1120 0.02 . 1 . . . A 24 THR HG22 . 36051 1 237 . 1 1 24 24 THR HG23 H 1 1.1120 0.02 . 1 . . . A 24 THR HG23 . 36051 1 238 . 1 1 24 24 THR C C 13 172.9400 0.3 . 1 . . . A 24 THR C . 36051 1 239 . 1 1 24 24 THR CA C 13 60.2000 0.3 . 1 . . . A 24 THR CA . 36051 1 240 . 1 1 24 24 THR CB C 13 72.4470 0.3 . 1 . . . A 24 THR CB . 36051 1 241 . 1 1 24 24 THR CG2 C 13 21.8900 0.3 . 1 . . . A 24 THR CG2 . 36051 1 242 . 1 1 24 24 THR N N 15 112.3100 0.2 . 1 . . . A 24 THR N . 36051 1 243 . 1 1 25 25 CYS H H 1 8.8560 0.02 . 1 . . . A 25 CYS H . 36051 1 244 . 1 1 25 25 CYS HA H 1 4.5840 0.02 . 1 . . . A 25 CYS HA . 36051 1 245 . 1 1 25 25 CYS HB2 H 1 3.1550 0.02 . 1 . . . A 25 CYS HB2 . 36051 1 246 . 1 1 25 25 CYS HB3 H 1 2.9200 0.02 . 1 . . . A 25 CYS HB3 . 36051 1 247 . 1 1 25 25 CYS C C 13 174.1200 0.3 . 1 . . . A 25 CYS C . 36051 1 248 . 1 1 25 25 CYS CA C 13 56.1800 0.3 . 1 . . . A 25 CYS CA . 36051 1 249 . 1 1 25 25 CYS CB C 13 38.8600 0.3 . 1 . . . A 25 CYS CB . 36051 1 250 . 1 1 25 25 CYS N N 15 121.9300 0.2 . 1 . . . A 25 CYS N . 36051 1 251 . 1 1 26 26 GLN H H 1 9.0270 0.02 . 1 . . . A 26 GLN H . 36051 1 252 . 1 1 26 26 GLN HA H 1 4.5800 0.02 . 1 . . . A 26 GLN HA . 36051 1 253 . 1 1 26 26 GLN HB2 H 1 1.9290 0.02 . 1 . . . A 26 GLN HB2 . 36051 1 254 . 1 1 26 26 GLN HB3 H 1 2.0550 0.02 . 1 . . . A 26 GLN HB3 . 36051 1 255 . 1 1 26 26 GLN HG2 H 1 2.2460 0.02 . 2 . . . A 26 GLN HG2 . 36051 1 256 . 1 1 26 26 GLN HG3 H 1 2.4340 0.02 . 2 . . . A 26 GLN HG3 . 36051 1 257 . 1 1 26 26 GLN HE21 H 1 7.0200 0.02 . 1 . . . A 26 GLN HE21 . 36051 1 258 . 1 1 26 26 GLN HE22 H 1 6.7270 0.02 . 1 . . . A 26 GLN HE22 . 36051 1 259 . 1 1 26 26 GLN C C 13 175.1900 0.3 . 1 . . . A 26 GLN C . 36051 1 260 . 1 1 26 26 GLN CA C 13 55.0300 0.3 . 1 . . . A 26 GLN CA . 36051 1 261 . 1 1 26 26 GLN CB C 13 30.3300 0.3 . 1 . . . A 26 GLN CB . 36051 1 262 . 1 1 26 26 GLN CG C 13 33.6300 0.3 . 1 . . . A 26 GLN CG . 36051 1 263 . 1 1 26 26 GLN N N 15 133.6000 0.2 . 1 . . . A 26 GLN N . 36051 1 264 . 1 1 26 26 GLN NE2 N 15 112.2900 0.2 . 1 . . . A 26 GLN NE2 . 36051 1 265 . 1 1 27 27 VAL H H 1 8.6450 0.02 . 1 . . . A 27 VAL H . 36051 1 266 . 1 1 27 27 VAL HA H 1 4.0680 0.02 . 1 . . . A 27 VAL HA . 36051 1 267 . 1 1 27 27 VAL HB H 1 1.9200 0.02 . 1 . . . A 27 VAL HB . 36051 1 268 . 1 1 27 27 VAL HG11 H 1 0.6740 0.02 . 1 . . . A 27 VAL HG11 . 36051 1 269 . 1 1 27 27 VAL HG12 H 1 0.6740 0.02 . 1 . . . A 27 VAL HG12 . 36051 1 270 . 1 1 27 27 VAL HG13 H 1 0.6740 0.02 . 1 . . . A 27 VAL HG13 . 36051 1 271 . 1 1 27 27 VAL HG21 H 1 0.9030 0.02 . 1 . . . A 27 VAL HG21 . 36051 1 272 . 1 1 27 27 VAL HG22 H 1 0.9030 0.02 . 1 . . . A 27 VAL HG22 . 36051 1 273 . 1 1 27 27 VAL HG23 H 1 0.9030 0.02 . 1 . . . A 27 VAL HG23 . 36051 1 274 . 1 1 27 27 VAL C C 13 177.0200 0.3 . 1 . . . A 27 VAL C . 36051 1 275 . 1 1 27 27 VAL CA C 13 63.4500 0.3 . 1 . . . A 27 VAL CA . 36051 1 276 . 1 1 27 27 VAL CB C 13 32.7100 0.3 . 1 . . . A 27 VAL CB . 36051 1 277 . 1 1 27 27 VAL CG1 C 13 20.8000 0.3 . 1 . . . A 27 VAL CG1 . 36051 1 278 . 1 1 27 27 VAL CG2 C 13 20.8000 0.3 . 1 . . . A 27 VAL CG2 . 36051 1 279 . 1 1 27 27 VAL N N 15 125.6700 0.2 . 1 . . . A 27 VAL N . 36051 1 280 . 1 1 28 28 LEU H H 1 8.6370 0.02 . 1 . . . A 28 LEU H . 36051 1 281 . 1 1 28 28 LEU HA H 1 4.7050 0.02 . 1 . . . A 28 LEU HA . 36051 1 282 . 1 1 28 28 LEU HB2 H 1 1.9190 0.02 . 2 . . . A 28 LEU HB2 . 36051 1 283 . 1 1 28 28 LEU HB3 H 1 1.8070 0.02 . 2 . . . A 28 LEU HB3 . 36051 1 284 . 1 1 28 28 LEU HG H 1 1.7960 0.02 . 1 . . . A 28 LEU HG . 36051 1 285 . 1 1 28 28 LEU HD11 H 1 1.0300 0.02 . 2 . . . A 28 LEU HD11 . 36051 1 286 . 1 1 28 28 LEU HD12 H 1 1.0300 0.02 . 2 . . . A 28 LEU HD12 . 36051 1 287 . 1 1 28 28 LEU HD13 H 1 1.0300 0.02 . 2 . . . A 28 LEU HD13 . 36051 1 288 . 1 1 28 28 LEU HD21 H 1 0.9270 0.02 . 2 . . . A 28 LEU HD21 . 36051 1 289 . 1 1 28 28 LEU HD22 H 1 0.9270 0.02 . 2 . . . A 28 LEU HD22 . 36051 1 290 . 1 1 28 28 LEU HD23 H 1 0.9270 0.02 . 2 . . . A 28 LEU HD23 . 36051 1 291 . 1 1 28 28 LEU C C 13 173.4900 0.3 . 1 . . . A 28 LEU C . 36051 1 292 . 1 1 28 28 LEU CA C 13 56.7000 0.3 . 1 . . . A 28 LEU CA . 36051 1 293 . 1 1 28 28 LEU CB C 13 42.3800 0.3 . 1 . . . A 28 LEU CB . 36051 1 294 . 1 1 28 28 LEU CG C 13 28.5600 0.3 . 1 . . . A 28 LEU CG . 36051 1 295 . 1 1 28 28 LEU CD1 C 13 25.1800 0.3 . 2 . . . A 28 LEU CD1 . 36051 1 296 . 1 1 28 28 LEU CD2 C 13 23.9000 0.3 . 2 . . . A 28 LEU CD2 . 36051 1 297 . 1 1 28 28 LEU N N 15 130.4600 0.2 . 1 . . . A 28 LEU N . 36051 1 298 . 1 1 29 29 ASN H H 1 8.6110 0.02 . 1 . . . A 29 ASN H . 36051 1 299 . 1 1 29 29 ASN HA H 1 4.9000 0.02 . 1 . . . A 29 ASN HA . 36051 1 300 . 1 1 29 29 ASN HB2 H 1 3.2120 0.02 . 1 . . . A 29 ASN HB2 . 36051 1 301 . 1 1 29 29 ASN HB3 H 1 3.2120 0.02 . 1 . . . A 29 ASN HB3 . 36051 1 302 . 1 1 29 29 ASN HD21 H 1 7.8320 0.02 . 1 . . . A 29 ASN HD21 . 36051 1 303 . 1 1 29 29 ASN HD22 H 1 7.0410 0.02 . 1 . . . A 29 ASN HD22 . 36051 1 304 . 1 1 29 29 ASN C C 13 173.2000 0.3 . 1 . . . A 29 ASN C . 36051 1 305 . 1 1 29 29 ASN CA C 13 53.0000 0.3 . 1 . . . A 29 ASN CA . 36051 1 306 . 1 1 29 29 ASN CB C 13 37.6000 0.3 . 1 . . . A 29 ASN CB . 36051 1 307 . 1 1 29 29 ASN N N 15 115.5200 0.2 . 1 . . . A 29 ASN N . 36051 1 308 . 1 1 29 29 ASN ND2 N 15 115.4700 0.2 . 1 . . . A 29 ASN ND2 . 36051 1 309 . 1 1 30 30 PRO HA H 1 4.1970 0.02 . 1 . . . A 30 PRO HA . 36051 1 310 . 1 1 30 30 PRO HB2 H 1 1.2170 0.02 . 1 . . . A 30 PRO HB2 . 36051 1 311 . 1 1 30 30 PRO HB3 H 1 2.2450 0.02 . 1 . . . A 30 PRO HB3 . 36051 1 312 . 1 1 30 30 PRO HG2 H 1 2.0850 0.02 . 1 . . . A 30 PRO HG2 . 36051 1 313 . 1 1 30 30 PRO HG3 H 1 1.8940 0.02 . 1 . . . A 30 PRO HG3 . 36051 1 314 . 1 1 30 30 PRO HD2 H 1 3.6930 0.02 . 1 . . . A 30 PRO HD2 . 36051 1 315 . 1 1 30 30 PRO HD3 H 1 3.9130 0.02 . 1 . . . A 30 PRO HD3 . 36051 1 316 . 1 1 30 30 PRO CA C 13 65.8300 0.3 . 1 . . . A 30 PRO CA . 36051 1 317 . 1 1 30 30 PRO CB C 13 32.0600 0.3 . 1 . . . A 30 PRO CB . 36051 1 318 . 1 1 30 30 PRO CG C 13 28.2500 0.3 . 1 . . . A 30 PRO CG . 36051 1 319 . 1 1 30 30 PRO CD C 13 51.1780 0.3 . 1 . . . A 30 PRO CD . 36051 1 320 . 1 1 31 31 TYR H H 1 8.6600 0.02 . 1 . . . A 31 TYR H . 36051 1 321 . 1 1 31 31 TYR HA H 1 4.3950 0.02 . 1 . . . A 31 TYR HA . 36051 1 322 . 1 1 31 31 TYR HB2 H 1 2.8900 0.02 . 1 . . . A 31 TYR HB2 . 36051 1 323 . 1 1 31 31 TYR HB3 H 1 3.3820 0.02 . 1 . . . A 31 TYR HB3 . 36051 1 324 . 1 1 31 31 TYR HD1 H 1 7.0730 0.02 . 3 . . . A 31 TYR HD1 . 36051 1 325 . 1 1 31 31 TYR HD2 H 1 7.0730 0.02 . 3 . . . A 31 TYR HD2 . 36051 1 326 . 1 1 31 31 TYR HE1 H 1 6.7460 0.02 . 3 . . . A 31 TYR HE1 . 36051 1 327 . 1 1 31 31 TYR HE2 H 1 6.7460 0.02 . 3 . . . A 31 TYR HE2 . 36051 1 328 . 1 1 31 31 TYR C C 13 175.4300 0.3 . 1 . . . A 31 TYR C . 36051 1 329 . 1 1 31 31 TYR CA C 13 58.4100 0.3 . 1 . . . A 31 TYR CA . 36051 1 330 . 1 1 31 31 TYR CB C 13 39.2500 0.3 . 1 . . . A 31 TYR CB . 36051 1 331 . 1 1 31 31 TYR CD1 C 13 133.5300 0.3 . 3 . . . A 31 TYR CD1 . 36051 1 332 . 1 1 31 31 TYR CD2 C 13 133.5300 0.3 . 3 . . . A 31 TYR CD2 . 36051 1 333 . 1 1 31 31 TYR CE1 C 13 118.1800 0.3 . 3 . . . A 31 TYR CE1 . 36051 1 334 . 1 1 31 31 TYR CE2 C 13 118.1800 0.3 . 3 . . . A 31 TYR CE2 . 36051 1 335 . 1 1 31 31 TYR N N 15 112.7900 0.2 . 1 . . . A 31 TYR N . 36051 1 336 . 1 1 32 32 TYR H H 1 7.9090 0.02 . 1 . . . A 32 TYR H . 36051 1 337 . 1 1 32 32 TYR HA H 1 4.5900 0.02 . 1 . . . A 32 TYR HA . 36051 1 338 . 1 1 32 32 TYR HB2 H 1 2.8270 0.02 . 1 . . . A 32 TYR HB2 . 36051 1 339 . 1 1 32 32 TYR HB3 H 1 2.7170 0.02 . 1 . . . A 32 TYR HB3 . 36051 1 340 . 1 1 32 32 TYR HD1 H 1 6.8880 0.02 . 3 . . . A 32 TYR HD1 . 36051 1 341 . 1 1 32 32 TYR HD2 H 1 6.8880 0.02 . 3 . . . A 32 TYR HD2 . 36051 1 342 . 1 1 32 32 TYR HE1 H 1 6.5210 0.02 . 3 . . . A 32 TYR HE1 . 36051 1 343 . 1 1 32 32 TYR HE2 H 1 6.5210 0.02 . 3 . . . A 32 TYR HE2 . 36051 1 344 . 1 1 32 32 TYR C C 13 172.9000 0.3 . 1 . . . A 32 TYR C . 36051 1 345 . 1 1 32 32 TYR CA C 13 61.3300 0.3 . 1 . . . A 32 TYR CA . 36051 1 346 . 1 1 32 32 TYR CB C 13 42.7100 0.3 . 1 . . . A 32 TYR CB . 36051 1 347 . 1 1 32 32 TYR CD1 C 13 132.6800 0.3 . 3 . . . A 32 TYR CD1 . 36051 1 348 . 1 1 32 32 TYR CD2 C 13 132.6800 0.3 . 3 . . . A 32 TYR CD2 . 36051 1 349 . 1 1 32 32 TYR CE1 C 13 117.9100 0.3 . 3 . . . A 32 TYR CE1 . 36051 1 350 . 1 1 32 32 TYR CE2 C 13 117.9100 0.3 . 3 . . . A 32 TYR CE2 . 36051 1 351 . 1 1 32 32 TYR N N 15 124.7900 0.2 . 1 . . . A 32 TYR N . 36051 1 352 . 1 1 33 33 SER H H 1 6.6810 0.02 . 1 . . . A 33 SER H . 36051 1 353 . 1 1 33 33 SER HA H 1 5.1910 0.02 . 1 . . . A 33 SER HA . 36051 1 354 . 1 1 33 33 SER HB2 H 1 2.8340 0.02 . 1 . . . A 33 SER HB2 . 36051 1 355 . 1 1 33 33 SER HB3 H 1 3.5350 0.02 . 1 . . . A 33 SER HB3 . 36051 1 356 . 1 1 33 33 SER C C 13 172.0000 0.3 . 1 . . . A 33 SER C . 36051 1 357 . 1 1 33 33 SER CA C 13 56.1760 0.3 . 1 . . . A 33 SER CA . 36051 1 358 . 1 1 33 33 SER CB C 13 65.8800 0.3 . 1 . . . A 33 SER CB . 36051 1 359 . 1 1 33 33 SER N N 15 124.5100 0.2 . 1 . . . A 33 SER N . 36051 1 360 . 1 1 34 34 GLN H H 1 9.0770 0.02 . 1 . . . A 34 GLN H . 36051 1 361 . 1 1 34 34 GLN HA H 1 4.7960 0.02 . 1 . . . A 34 GLN HA . 36051 1 362 . 1 1 34 34 GLN HB2 H 1 1.5850 0.02 . 2 . . . A 34 GLN HB2 . 36051 1 363 . 1 1 34 34 GLN HB3 H 1 1.8970 0.02 . 2 . . . A 34 GLN HB3 . 36051 1 364 . 1 1 34 34 GLN HG2 H 1 2.0440 0.02 . 2 . . . A 34 GLN HG2 . 36051 1 365 . 1 1 34 34 GLN HG3 H 1 2.1200 0.02 . 2 . . . A 34 GLN HG3 . 36051 1 366 . 1 1 34 34 GLN HE21 H 1 7.7860 0.02 . 1 . . . A 34 GLN HE21 . 36051 1 367 . 1 1 34 34 GLN HE22 H 1 6.6750 0.02 . 1 . . . A 34 GLN HE22 . 36051 1 368 . 1 1 34 34 GLN C C 13 174.8700 0.3 . 1 . . . A 34 GLN C . 36051 1 369 . 1 1 34 34 GLN CA C 13 54.4800 0.3 . 1 . . . A 34 GLN CA . 36051 1 370 . 1 1 34 34 GLN CB C 13 34.5200 0.3 . 1 . . . A 34 GLN CB . 36051 1 371 . 1 1 34 34 GLN CG C 13 33.9700 0.3 . 1 . . . A 34 GLN CG . 36051 1 372 . 1 1 34 34 GLN N N 15 127.4800 0.2 . 1 . . . A 34 GLN N . 36051 1 373 . 1 1 34 34 GLN NE2 N 15 108.6100 0.2 . 1 . . . A 34 GLN NE2 . 36051 1 374 . 1 1 35 35 CYS H H 1 8.4860 0.02 . 1 . . . A 35 CYS H . 36051 1 375 . 1 1 35 35 CYS HA H 1 5.0610 0.02 . 1 . . . A 35 CYS HA . 36051 1 376 . 1 1 35 35 CYS HB2 H 1 2.8980 0.02 . 1 . . . A 35 CYS HB2 . 36051 1 377 . 1 1 35 35 CYS HB3 H 1 3.0410 0.02 . 1 . . . A 35 CYS HB3 . 36051 1 378 . 1 1 35 35 CYS C C 13 174.0800 0.3 . 1 . . . A 35 CYS C . 36051 1 379 . 1 1 35 35 CYS CA C 13 53.5500 0.3 . 1 . . . A 35 CYS CA . 36051 1 380 . 1 1 35 35 CYS CB C 13 37.5600 0.3 . 1 . . . A 35 CYS CB . 36051 1 381 . 1 1 35 35 CYS N N 15 123.6500 0.2 . 1 . . . A 35 CYS N . 36051 1 382 . 1 1 36 36 LEU H H 1 9.0730 0.02 . 1 . . . A 36 LEU H . 36051 1 383 . 1 1 36 36 LEU HA H 1 4.4890 0.02 . 1 . . . A 36 LEU HA . 36051 1 384 . 1 1 36 36 LEU HB2 H 1 1.5850 0.02 . 2 . . . A 36 LEU HB2 . 36051 1 385 . 1 1 36 36 LEU HB3 H 1 1.5500 0.02 . 2 . . . A 36 LEU HB3 . 36051 1 386 . 1 1 36 36 LEU HG H 1 1.3310 0.02 . 1 . . . A 36 LEU HG . 36051 1 387 . 1 1 36 36 LEU HD11 H 1 0.9310 0.02 . 2 . . . A 36 LEU HD11 . 36051 1 388 . 1 1 36 36 LEU HD12 H 1 0.9310 0.02 . 2 . . . A 36 LEU HD12 . 36051 1 389 . 1 1 36 36 LEU HD13 H 1 0.9310 0.02 . 2 . . . A 36 LEU HD13 . 36051 1 390 . 1 1 36 36 LEU HD21 H 1 0.9980 0.02 . 2 . . . A 36 LEU HD21 . 36051 1 391 . 1 1 36 36 LEU HD22 H 1 0.9980 0.02 . 2 . . . A 36 LEU HD22 . 36051 1 392 . 1 1 36 36 LEU HD23 H 1 0.9980 0.02 . 2 . . . A 36 LEU HD23 . 36051 1 393 . 1 1 36 36 LEU CA C 13 55.8740 0.3 . 1 . . . A 36 LEU CA . 36051 1 394 . 1 1 36 36 LEU CB C 13 47.7000 0.3 . 1 . . . A 36 LEU CB . 36051 1 395 . 1 1 36 36 LEU CG C 13 27.1900 0.3 . 1 . . . A 36 LEU CG . 36051 1 396 . 1 1 36 36 LEU CD1 C 13 25.7300 0.3 . 2 . . . A 36 LEU CD1 . 36051 1 397 . 1 1 36 36 LEU CD2 C 13 23.4200 0.3 . 2 . . . A 36 LEU CD2 . 36051 1 398 . 1 1 36 36 LEU N N 15 135.4800 0.2 . 1 . . . A 36 LEU N . 36051 1 399 . 2 2 1 1 MAN H1 H 1 4.6290 0.02 . 1 . . . A 101 MAN H1 . 36051 1 400 . 2 2 1 1 MAN H2 H 1 3.7940 0.02 . 1 . . . A 101 MAN H2 . 36051 1 401 . 2 2 1 1 MAN H3 H 1 3.7570 0.02 . 1 . . . A 101 MAN H3 . 36051 1 402 . 2 2 1 1 MAN H4 H 1 3.6020 0.02 . 1 . . . A 101 MAN H4 . 36051 1 403 . 2 2 1 1 MAN H5 H 1 3.6500 0.02 . 1 . . . A 101 MAN H5 . 36051 1 404 . 2 2 1 1 MAN H61 H 1 3.7620 0.02 . 2 . . . A 101 MAN H61 . 36051 1 405 . 2 2 1 1 MAN H62 H 1 3.9350 0.02 . 2 . . . A 101 MAN H62 . 36051 1 406 . 2 2 1 1 MAN C1 C 13 104.9800 0.3 . 1 . . . A 101 MAN C1 . 36051 1 407 . 2 2 1 1 MAN C2 C 13 72.9930 0.3 . 1 . . . A 101 MAN C2 . 36051 1 408 . 2 2 1 1 MAN C3 C 13 73.2900 0.3 . 1 . . . A 101 MAN C3 . 36051 1 409 . 2 2 1 1 MAN C4 C 13 69.7200 0.3 . 1 . . . A 101 MAN C4 . 36051 1 410 . 2 2 1 1 MAN C5 C 13 76.4400 0.3 . 1 . . . A 101 MAN C5 . 36051 1 411 . 2 2 1 1 MAN C6 C 13 63.8300 0.3 . 1 . . . A 101 MAN C6 . 36051 1 stop_ save_