data_26007 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26007 _Entry.Title ; Solution Structure of N-Xylosylated Pin1 WW Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-03-20 _Entry.Accession_date 2016-03-28 _Entry.Last_release_date 2016-06-03 _Entry.Original_release_date 2016-06-03 _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 Che-Hsiung Hsu . . . . 26007 2 Sangho Park . . . . 26007 3 David Mortenson . E. . . 26007 4 Lachele Foley . B. . . 26007 5 Xiaocong Wang . . . . 26007 6 Robert Woods . J. . . 26007 7 David Case . A. . . 26007 8 Evan Powers . T. . . 26007 9 Chi-Huey Wong . . . . 26007 10 Jane Dyson . H. . . 26007 11 Jeffery Kelly . W. . . 26007 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' . 26007 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'enhanced aromatic sequon' . 26007 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26007 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 237 26007 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 . . 2016-10-12 2016-03-20 update BMRB 'update entry citation' 26007 1 . . 2016-06-03 2016-03-20 original author 'original release' 26007 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26005 'Solution Structure of N-Allosylated Pin1 WW Domain' 26007 BMRB 26006 'Solution Structure of N-Galactosylated Pin1 WW Domain' 26007 BMRB 26008 'Solution Structure of N-L-idosylated Pin1 WW Domain' 26007 PDB 2NC5 'BMRB Entry Tracking System' 26007 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26007 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1021/jacs.6b02879 _Citation.PubMed_ID 27249581 _Citation.Full_citation . _Citation.Title ; The Dependence of Carbohydrate-Aromatic Interaction Strengths on the Structure of the Carbohydrate ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 138 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0002-7863 _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 7636 _Citation.Page_last 7648 _Citation.Year 2016 _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 Che-Hsiung Hsu . . . . 26007 1 2 Sangho Park . . . . 26007 1 3 David Mortenson . E. . . 26007 1 4 Lachele Foley . B. . . 26007 1 5 Xiaocong Wang . . . . 26007 1 6 Robert Woods . J. . . 26007 1 7 David Case . A. . . 26007 1 8 Evan Powers . T. . . 26007 1 9 Chi-Huey Wong . . . . 26007 1 10 Jane Dyson . H. . . 26007 1 11 Jeffery Kelly . W. . . 26007 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26007 _Assembly.ID 1 _Assembly.Name 'N-Xylosylated Pin1 WW Domain' _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 $entity A . yes native no no . . . 26007 1 2 BETA-D-XYLOPYRANOSE 2 $entity_XYP A . yes native no no . . . 26007 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 covalent single . 1 entity 1 ASN 13 13 ND2 . 2 BETA-D-XYLOPYRANOSE 2 XYP 1 1 C1B . entity 13 ASN . . BETA-D-XYLOPYRANOSE 1 XYP . 26007 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 ASN 13 13 HD22 1 13 . . 26007 1 2 . 2 2 XYP 1 1 O4A 2 1 . . 26007 1 3 . 2 2 XYP 1 1 HO4A 2 1 . . 26007 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26007 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; KLPPGWEKRMFANGTVYYFN HITNASQFERPSG ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 1 LYS . 26007 1 2 2 LEU . 26007 1 3 3 PRO . 26007 1 4 4 PRO . 26007 1 5 5 GLY . 26007 1 6 6 TRP . 26007 1 7 7 GLU . 26007 1 8 8 LYS . 26007 1 9 9 ARG . 26007 1 10 10 MET . 26007 1 11 11 PHE . 26007 1 12 12 ALA . 26007 1 13 13 ASN . 26007 1 14 14 GLY . 26007 1 15 15 THR . 26007 1 16 16 VAL . 26007 1 17 17 TYR . 26007 1 18 18 TYR . 26007 1 19 19 PHE . 26007 1 20 20 ASN . 26007 1 21 21 HIS . 26007 1 22 22 ILE . 26007 1 23 23 THR . 26007 1 24 24 ASN . 26007 1 25 25 ALA . 26007 1 26 26 SER . 26007 1 27 27 GLN . 26007 1 28 28 PHE . 26007 1 29 29 GLU . 26007 1 30 30 ARG . 26007 1 31 31 PRO . 26007 1 32 32 SER . 26007 1 33 33 GLY . 26007 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 . LYS 1 1 26007 1 . LEU 2 2 26007 1 . PRO 3 3 26007 1 . PRO 4 4 26007 1 . GLY 5 5 26007 1 . TRP 6 6 26007 1 . GLU 7 7 26007 1 . LYS 8 8 26007 1 . ARG 9 9 26007 1 . MET 10 10 26007 1 . PHE 11 11 26007 1 . ALA 12 12 26007 1 . ASN 13 13 26007 1 . GLY 14 14 26007 1 . THR 15 15 26007 1 . VAL 16 16 26007 1 . TYR 17 17 26007 1 . TYR 18 18 26007 1 . PHE 19 19 26007 1 . ASN 20 20 26007 1 . HIS 21 21 26007 1 . ILE 22 22 26007 1 . THR 23 23 26007 1 . ASN 24 24 26007 1 . ALA 25 25 26007 1 . SER 26 26 26007 1 . GLN 27 27 26007 1 . PHE 28 28 26007 1 . GLU 29 29 26007 1 . ARG 30 30 26007 1 . PRO 31 31 26007 1 . SER 32 32 26007 1 . GLY 33 33 26007 1 stop_ save_ save_entity_XYP _Entity.Sf_category entity _Entity.Sf_framecode entity_XYP _Entity.Entry_ID 26007 _Entity.ID 2 _Entity.BMRB_code XYP _Entity.Name BETA-D-XYLOPYRANOSE _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 XYP _Entity.Nonpolymer_comp_label $chem_comp_XYP _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 150.130 _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 BETA-D-XYLOPYRANOSE BMRB 26007 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-D-XYLOPYRANOSE BMRB 26007 2 XYP 'Three letter code' 26007 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 XYP $chem_comp_XYP 26007 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 26007 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 26007 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 26007 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26007 1 2 2 $entity_XYP . 'chemical synthesis' . . . . . . . . . . . . . . . . 26007 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_XYP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_XYP _Chem_comp.Entry_ID 26007 _Chem_comp.ID XYP _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-XYLOPYRANOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code XYP _Chem_comp.PDB_code XYP _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 XYP _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 10 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/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 'C5 H10 O5' _Chem_comp.Formula_weight 150.130 _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 1QH7 _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 C1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 26007 XYP C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 26007 XYP InChI=1S/C5H10O5/c6-2-1-10-5(9)4(8)3(2)7/h2-9H,1H2/t2-,3+,4-,5-/m1/s1 InChI InChI 1.03 26007 XYP OC1C(O)COC(O)C1O SMILES ACDLabs 10.04 26007 XYP O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 26007 XYP O[CH]1CO[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 26007 XYP SRBFZHDQGSBBOR-KKQCNMDGSA-N InChIKey InChI 1.03 26007 XYP 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,3R,4S,5R)-oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 26007 XYP beta-D-xylopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 26007 XYP 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 O4A O4A O4A O4A . O . . N 0 . . . 1 no yes . . . . 25.473 . 67.456 . 19.833 . 0.501 -0.130 -2.746 1 . 26007 XYP C1B C1B C1B C1B . C . . R 0 . . . 1 no no . . . . 26.238 . 67.853 . 20.951 . 0.509 0.253 -1.370 2 . 26007 XYP C2B C2B C2B C2B . C . . R 0 . . . 1 no no . . . . 27.692 . 68.019 . 20.449 . -0.780 -0.228 -0.701 3 . 26007 XYP C3B C3B C3B C3B . C . . S 0 . . . 1 no no . . . . 28.484 . 68.399 . 21.697 . -0.779 0.213 0.766 4 . 26007 XYP C4B C4B C4B C4B . C . . R 0 . . . 1 no no . . . . 28.013 . 69.789 . 22.196 . 0.519 -0.269 1.423 5 . 26007 XYP C5B C5B C5B C5B . C . . N 0 . . . 1 no no . . . . 26.475 . 69.804 . 22.292 . 1.710 0.215 0.593 6 . 26007 XYP O2B O2B O2B O2B . O . . N 0 . . . 1 no no . . . . 28.167 . 66.806 . 19.914 . -1.907 0.337 -1.372 7 . 26007 XYP O3B O3B O3B O3B . O . . N 0 . . . 1 no no . . . . 29.848 . 68.362 . 21.410 . -1.904 -0.354 1.439 8 . 26007 XYP O4B O4B O4B O4B . O . . N 0 . . . 1 no no . . . . 28.532 . 69.789 . 23.537 . 0.611 0.260 2.747 9 . 26007 XYP O5B O5B O5B O5B . O . . N 0 . . . 1 no no . . . . 25.837 . 69.190 . 21.204 . 1.637 -0.331 -0.721 10 . 26007 XYP HO4A HO4A HO4A HO4A . H . . N 0 . . . 0 no no . . . . 24.580 . 67.354 . 20.141 . 1.325 0.194 -3.132 11 . 26007 XYP H1B H1B H1B H1B . H . . N 0 . . . 1 no no . . . . 26.132 . 67.149 . 21.809 . 0.571 1.338 -1.297 12 . 26007 XYP H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . 27.780 . 68.782 . 19.640 . -0.833 -1.316 -0.752 13 . 26007 XYP H3B H3B H3B H3B . H . . N 0 . . . 1 no no . . . . 28.301 . 67.669 . 22.520 . -0.831 1.301 0.820 14 . 26007 XYP H4B H4B H4B H4B . H . . N 0 . . . 1 no no . . . . 28.332 . 70.640 . 21.550 . 0.523 -1.358 1.465 15 . 26007 XYP H5B1 H5B1 H5B1 1H5B . H . . N 0 . . . 0 no no . . . . 26.136 . 69.352 . 23.253 . 1.692 1.303 0.535 16 . 26007 XYP H5B2 H5B2 H5B2 2H5B . H . . N 0 . . . 0 no no . . . . 26.099 . 70.844 . 22.432 . 2.637 -0.105 1.068 17 . 26007 XYP HO2B HO2B HO2B HO2B . H . . N 0 . . . 0 no no . . . . 29.059 . 66.907 . 19.605 . -1.865 0.037 -2.291 18 . 26007 XYP HO3B HO3B HO3B HO3B . H . . N 0 . . . 0 no no . . . . 30.341 . 68.598 . 22.186 . -1.864 -0.051 2.356 19 . 26007 XYP HO4B HO4B HO4B HO4B . H . . N 0 . . . 0 no no . . . . 28.243 . 70.640 . 23.842 . 1.441 -0.064 3.121 20 . 26007 XYP 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 O4A C1B no N 1 . 26007 XYP 2 . SING O4A HO4A no N 2 . 26007 XYP 3 . SING C1B C2B no N 3 . 26007 XYP 4 . SING C1B O5B no N 4 . 26007 XYP 5 . SING C1B H1B no N 5 . 26007 XYP 6 . SING C2B C3B no N 6 . 26007 XYP 7 . SING C2B O2B no N 7 . 26007 XYP 8 . SING C2B H2B no N 8 . 26007 XYP 9 . SING C3B C4B no N 9 . 26007 XYP 10 . SING C3B O3B no N 10 . 26007 XYP 11 . SING C3B H3B no N 11 . 26007 XYP 12 . SING C4B C5B no N 12 . 26007 XYP 13 . SING C4B O4B no N 13 . 26007 XYP 14 . SING C4B H4B no N 14 . 26007 XYP 15 . SING C5B O5B no N 15 . 26007 XYP 16 . SING C5B H5B1 no N 16 . 26007 XYP 17 . SING C5B H5B2 no N 17 . 26007 XYP 18 . SING O2B HO2B no N 18 . 26007 XYP 19 . SING O3B HO3B no N 19 . 26007 XYP 20 . SING O4B HO4B no N 20 . 26007 XYP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26007 _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 'Pin WW Domain Peptide' 'natural abundance' . . . . . . 1.5 . . uM . . . . 26007 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26007 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 26007 1 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 26007 _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 26007 1 pH 6.5 . pH 26007 1 pressure 1 . atm 26007 1 temperature 285 . K 26007 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 26007 _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' . . 26007 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26007 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_DRX601 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode DRX601 _NMR_spectrometer.Entry_ID 26007 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 26007 _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 DRX601 Bruker DRX . 600 . . . 26007 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 26007 _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 $DRX601 . . . . . . . . . . . . . . . . 26007 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX601 . . . . . . . . . . . . . . . . 26007 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX601 . . . . . . . . . . . . . . . . 26007 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 26007 _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 H 1 na protons . . . . ppm 10.63 external direct 1 . . . . . 26007 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 26007 _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-1H TOCSY' 1 $sample_1 isotropic 26007 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 26007 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 26007 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 . 2 2 1 1 XYP H1B H 1 4.711 0.002 . 1 . . . A 101 XYP H1B . 26007 1 2 . 2 2 1 1 XYP H2B H 1 3.211 0.001 . 1 . . . A 101 XYP H2B . 26007 1 3 . 2 2 1 1 XYP H3B H 1 3.151 0.003 . 1 . . . A 101 XYP H3B . 26007 1 4 . 2 2 1 1 XYP H4B H 1 3.304 0.003 . 1 . . . A 101 XYP H4B . 26007 1 5 . 2 2 1 1 XYP H5B1 H 1 2.918 0.002 . 2 . . . A 101 XYP H5B1 . 26007 1 6 . 2 2 1 1 XYP H5B2 H 1 2.280 0.007 . 2 . . . A 101 XYP H5B1 . 26007 1 7 . 1 1 1 1 LYS HA H 1 4.039 0.000 . 1 . . . A 1 LYS HA . 26007 1 8 . 1 1 1 1 LYS HB2 H 1 1.900 0.003 . 2 . . . A 1 LYS HB2 . 26007 1 9 . 1 1 1 1 LYS HB3 H 1 1.900 0.003 . 2 . . . A 1 LYS HB3 . 26007 1 10 . 1 1 1 1 LYS HG2 H 1 1.430 0.000 . 2 . . . A 1 LYS HG2 . 26007 1 11 . 1 1 1 1 LYS HG3 H 1 1.494 0.003 . 2 . . . A 1 LYS HG3 . 26007 1 12 . 1 1 1 1 LYS HD2 H 1 1.709 0.003 . 2 . . . A 1 LYS HD2 . 26007 1 13 . 1 1 1 1 LYS HD3 H 1 1.709 0.003 . 2 . . . A 1 LYS HD3 . 26007 1 14 . 1 1 1 1 LYS HE2 H 1 3.013 0.001 . 2 . . . A 1 LYS HE2 . 26007 1 15 . 1 1 1 1 LYS HE3 H 1 3.013 0.001 . 2 . . . A 1 LYS HE3 . 26007 1 16 . 1 1 2 2 LEU H H 1 8.859 0.002 . 1 . . . A 2 LEU H . 26007 1 17 . 1 1 2 2 LEU HA H 1 4.599 0.001 . 1 . . . A 2 LEU HA . 26007 1 18 . 1 1 2 2 LEU HB2 H 1 1.408 0.006 . 2 . . . A 2 LEU HB2 . 26007 1 19 . 1 1 2 2 LEU HB3 H 1 1.791 0.003 . 2 . . . A 2 LEU HB3 . 26007 1 20 . 1 1 2 2 LEU HG H 1 1.887 0.006 . 1 . . . A 2 LEU HG . 26007 1 21 . 1 1 2 2 LEU HD11 H 1 0.785 0.004 . 2 . . . A 2 LEU HD11 . 26007 1 22 . 1 1 2 2 LEU HD12 H 1 0.785 0.004 . 2 . . . A 2 LEU HD12 . 26007 1 23 . 1 1 2 2 LEU HD13 H 1 0.785 0.004 . 2 . . . A 2 LEU HD13 . 26007 1 24 . 1 1 2 2 LEU HD21 H 1 1.054 0.008 . 2 . . . A 2 LEU HD21 . 26007 1 25 . 1 1 2 2 LEU HD22 H 1 1.054 0.008 . 2 . . . A 2 LEU HD22 . 26007 1 26 . 1 1 2 2 LEU HD23 H 1 1.054 0.008 . 2 . . . A 2 LEU HD23 . 26007 1 27 . 1 1 3 3 PRO HA H 1 4.836 0.001 . 1 . . . A 3 PRO HA . 26007 1 28 . 1 1 3 3 PRO HB2 H 1 1.621 0.014 . 2 . . . A 3 PRO HB2 . 26007 1 29 . 1 1 3 3 PRO HB3 H 1 2.600 0.004 . 2 . . . A 3 PRO HB3 . 26007 1 30 . 1 1 3 3 PRO HG2 H 1 1.823 0.091 . 2 . . . A 3 PRO HG2 . 26007 1 31 . 1 1 3 3 PRO HG3 H 1 1.978 0.002 . 2 . . . A 3 PRO HG3 . 26007 1 32 . 1 1 3 3 PRO HD2 H 1 3.013 0.001 . 2 . . . A 3 PRO HD2 . 26007 1 33 . 1 1 3 3 PRO HD3 H 1 3.683 0.019 . 2 . . . A 3 PRO HD3 . 26007 1 34 . 1 1 4 4 PRO HA H 1 4.329 0.004 . 1 . . . A 4 PRO HA . 26007 1 35 . 1 1 4 4 PRO HB2 H 1 2.035 0.011 . 2 . . . A 4 PRO HB2 . 26007 1 36 . 1 1 4 4 PRO HB3 H 1 2.138 0.004 . 2 . . . A 4 PRO HB3 . 26007 1 37 . 1 1 4 4 PRO HG2 H 1 1.853 0.003 . 2 . . . A 4 PRO HG2 . 26007 1 38 . 1 1 4 4 PRO HG3 H 1 2.322 0.002 . 2 . . . A 4 PRO HG3 . 26007 1 39 . 1 1 4 4 PRO HD2 H 1 3.627 0.002 . 2 . . . A 4 PRO HD2 . 26007 1 40 . 1 1 4 4 PRO HD3 H 1 3.908 0.002 . 2 . . . A 4 PRO HD3 . 26007 1 41 . 1 1 5 5 GLY H H 1 8.792 0.005 . 1 . . . A 5 GLY H . 26007 1 42 . 1 1 5 5 GLY HA2 H 1 3.209 0.007 . 2 . . . A 5 GLY HA2 . 26007 1 43 . 1 1 5 5 GLY HA3 H 1 4.003 0.007 . 2 . . . A 5 GLY HA3 . 26007 1 44 . 1 1 6 6 TRP H H 1 7.368 0.037 . 1 . . . A 6 TRP H . 26007 1 45 . 1 1 6 6 TRP HA H 1 5.159 0.001 . 1 . . . A 6 TRP HA . 26007 1 46 . 1 1 6 6 TRP HB2 H 1 3.222 0.003 . 2 . . . A 6 TRP HB2 . 26007 1 47 . 1 1 6 6 TRP HB3 H 1 2.931 0.005 . 2 . . . A 6 TRP HB3 . 26007 1 48 . 1 1 6 6 TRP HD1 H 1 6.920 0.003 . 1 . . . A 6 TRP HD1 . 26007 1 49 . 1 1 6 6 TRP HE1 H 1 10.627 0.000 . 1 . . . A 6 TRP HE1 . 26007 1 50 . 1 1 6 6 TRP HE3 H 1 7.349 0.006 . 1 . . . A 6 TRP HE3 . 26007 1 51 . 1 1 6 6 TRP HZ2 H 1 7.424 0.004 . 1 . . . A 6 TRP HZ2 . 26007 1 52 . 1 1 6 6 TRP HZ3 H 1 6.907 0.006 . 1 . . . A 6 TRP HZ3 . 26007 1 53 . 1 1 6 6 TRP HH2 H 1 6.976 0.004 . 1 . . . A 6 TRP HH2 . 26007 1 54 . 1 1 7 7 GLU H H 1 9.748 0.003 . 1 . . . A 7 GLU H . 26007 1 55 . 1 1 7 7 GLU HA H 1 4.787 0.004 . 1 . . . A 7 GLU HA . 26007 1 56 . 1 1 7 7 GLU HB2 H 1 2.171 0.010 . 2 . . . A 7 GLU HB2 . 26007 1 57 . 1 1 7 7 GLU HB3 H 1 2.293 0.002 . 2 . . . A 7 GLU HB3 . 26007 1 58 . 1 1 7 7 GLU HG2 H 1 2.477 0.002 . 2 . . . A 7 GLU HG2 . 26007 1 59 . 1 1 7 7 GLU HG3 H 1 2.477 0.002 . 2 . . . A 7 GLU HG3 . 26007 1 60 . 1 1 8 8 LYS H H 1 8.959 0.002 . 1 . . . A 8 LYS H . 26007 1 61 . 1 1 8 8 LYS HA H 1 4.294 0.002 . 1 . . . A 8 LYS HA . 26007 1 62 . 1 1 8 8 LYS HB2 H 1 1.605 0.001 . 2 . . . A 8 LYS HB2 . 26007 1 63 . 1 1 8 8 LYS HB3 H 1 1.778 0.020 . 2 . . . A 8 LYS HB3 . 26007 1 64 . 1 1 8 8 LYS HG2 H 1 0.973 0.004 . 2 . . . A 8 LYS HG2 . 26007 1 65 . 1 1 8 8 LYS HG3 H 1 1.053 0.005 . 2 . . . A 8 LYS HG3 . 26007 1 66 . 1 1 8 8 LYS HD2 H 1 1.639 0.012 . 2 . . . A 8 LYS HD2 . 26007 1 67 . 1 1 8 8 LYS HD3 H 1 1.726 0.005 . 2 . . . A 8 LYS HD3 . 26007 1 68 . 1 1 8 8 LYS HE2 H 1 2.911 0.005 . 2 . . . A 8 LYS HE2 . 26007 1 69 . 1 1 8 8 LYS HE3 H 1 2.911 0.005 . 2 . . . A 8 LYS HE3 . 26007 1 70 . 1 1 9 9 ARG H H 1 8.809 0.004 . 1 . . . A 9 ARG H . 26007 1 71 . 1 1 9 9 ARG HA H 1 4.362 0.003 . 1 . . . A 9 ARG HA . 26007 1 72 . 1 1 9 9 ARG HB2 H 1 -0.115 0.004 . 2 . . . A 9 ARG HB2 . 26007 1 73 . 1 1 9 9 ARG HB3 H 1 -0.115 0.004 . 2 . . . A 9 ARG HB3 . 26007 1 74 . 1 1 9 9 ARG HG2 H 1 1.159 0.027 . 2 . . . A 9 ARG HG2 . 26007 1 75 . 1 1 9 9 ARG HG3 H 1 1.304 0.003 . 2 . . . A 9 ARG HG3 . 26007 1 76 . 1 1 9 9 ARG HD2 H 1 2.491 0.003 . 2 . . . A 9 ARG HD2 . 26007 1 77 . 1 1 9 9 ARG HD3 H 1 2.767 0.001 . 2 . . . A 9 ARG HD3 . 26007 1 78 . 1 1 9 9 ARG HE H 1 6.894 0.005 . 1 . . . A 9 ARG HE . 26007 1 79 . 1 1 10 10 MET H H 1 8.043 0.003 . 1 . . . A 10 MET H . 26007 1 80 . 1 1 10 10 MET HA H 1 5.119 0.001 . 1 . . . A 10 MET HA . 26007 1 81 . 1 1 10 10 MET HB2 H 1 1.793 0.003 . 2 . . . A 10 MET HB2 . 26007 1 82 . 1 1 10 10 MET HB3 H 1 1.931 0.009 . 2 . . . A 10 MET HB3 . 26007 1 83 . 1 1 10 10 MET HG2 H 1 2.229 0.002 . 2 . . . A 10 MET HG2 . 26007 1 84 . 1 1 10 10 MET HG3 H 1 2.671 0.004 . 2 . . . A 10 MET HG3 . 26007 1 85 . 1 1 11 11 PHE H H 1 9.093 0.003 . 1 . . . A 11 PHE H . 26007 1 86 . 1 1 11 11 PHE HA H 1 4.793 0.003 . 1 . . . A 11 PHE HA . 26007 1 87 . 1 1 11 11 PHE HB2 H 1 3.131 0.003 . 2 . . . A 11 PHE HB2 . 26007 1 88 . 1 1 11 11 PHE HB3 H 1 3.492 0.003 . 2 . . . A 11 PHE HB3 . 26007 1 89 . 1 1 11 11 PHE HD1 H 1 7.279 0.003 . 3 . . . A 11 PHE HD1 . 26007 1 90 . 1 1 11 11 PHE HD2 H 1 7.279 0.003 . 3 . . . A 11 PHE HD2 . 26007 1 91 . 1 1 11 11 PHE HE1 H 1 6.827 0.003 . 3 . . . A 11 PHE HE1 . 26007 1 92 . 1 1 11 11 PHE HE2 H 1 6.827 0.003 . 3 . . . A 11 PHE HE2 . 26007 1 93 . 1 1 11 11 PHE HZ H 1 6.382 0.000 . 1 . . . A 11 PHE HZ . 26007 1 94 . 1 1 12 12 ALA H H 1 9.182 0.003 . 1 . . . A 12 ALA H . 26007 1 95 . 1 1 12 12 ALA HA H 1 4.179 0.001 . 1 . . . A 12 ALA HA . 26007 1 96 . 1 1 12 12 ALA HB1 H 1 1.519 0.001 . 1 . . . A 12 ALA HB1 . 26007 1 97 . 1 1 12 12 ALA HB2 H 1 1.519 0.001 . 1 . . . A 12 ALA HB2 . 26007 1 98 . 1 1 12 12 ALA HB3 H 1 1.519 0.001 . 1 . . . A 12 ALA HB3 . 26007 1 99 . 1 1 13 13 ASN H H 1 7.747 0.004 . 1 . . . A 13 ASN H . 26007 1 100 . 1 1 13 13 ASN HA H 1 4.563 0.002 . 1 . . . A 13 ASN HA . 26007 1 101 . 1 1 13 13 ASN HB2 H 1 2.855 0.005 . 2 . . . A 13 ASN HB2 . 26007 1 102 . 1 1 13 13 ASN HB3 H 1 3.417 0.006 . 2 . . . A 13 ASN HB3 . 26007 1 103 . 1 1 13 13 ASN HD21 H 1 9.025 0.002 . 2 . . . A 13 ASN HD21 . 26007 1 104 . 1 1 14 14 GLY H H 1 8.446 0.004 . 1 . . . A 14 GLY H . 26007 1 105 . 1 1 14 14 GLY HA2 H 1 3.886 0.004 . 2 . . . A 14 GLY HA2 . 26007 1 106 . 1 1 14 14 GLY HA3 H 1 4.437 0.002 . 2 . . . A 14 GLY HA3 . 26007 1 107 . 1 1 15 15 THR H H 1 8.106 0.001 . 1 . . . A 15 THR H . 26007 1 108 . 1 1 15 15 THR HA H 1 4.320 0.004 . 1 . . . A 15 THR HA . 26007 1 109 . 1 1 15 15 THR HB H 1 4.517 0.073 . 1 . . . A 15 THR HB . 26007 1 110 . 1 1 15 15 THR HG21 H 1 1.562 0.003 . 1 . . . A 15 THR HG21 . 26007 1 111 . 1 1 15 15 THR HG22 H 1 1.562 0.003 . 1 . . . A 15 THR HG22 . 26007 1 112 . 1 1 15 15 THR HG23 H 1 1.562 0.003 . 1 . . . A 15 THR HG23 . 26007 1 113 . 1 1 16 16 VAL H H 1 8.738 0.002 . 1 . . . A 16 VAL H . 26007 1 114 . 1 1 16 16 VAL HA H 1 4.597 0.003 . 1 . . . A 16 VAL HA . 26007 1 115 . 1 1 16 16 VAL HB H 1 2.014 0.001 . 1 . . . A 16 VAL HB . 26007 1 116 . 1 1 16 16 VAL HG11 H 1 0.799 0.002 . 2 . . . A 16 VAL HG11 . 26007 1 117 . 1 1 16 16 VAL HG12 H 1 0.799 0.002 . 2 . . . A 16 VAL HG12 . 26007 1 118 . 1 1 16 16 VAL HG13 H 1 0.799 0.002 . 2 . . . A 16 VAL HG13 . 26007 1 119 . 1 1 16 16 VAL HG21 H 1 1.080 0.003 . 2 . . . A 16 VAL HG21 . 26007 1 120 . 1 1 16 16 VAL HG22 H 1 1.080 0.003 . 2 . . . A 16 VAL HG22 . 26007 1 121 . 1 1 16 16 VAL HG23 H 1 1.080 0.003 . 2 . . . A 16 VAL HG23 . 26007 1 122 . 1 1 17 17 TYR H H 1 8.545 0.003 . 1 . . . A 17 TYR H . 26007 1 123 . 1 1 17 17 TYR HA H 1 4.796 0.003 . 1 . . . A 17 TYR HA . 26007 1 124 . 1 1 17 17 TYR HB2 H 1 2.549 0.032 . 2 . . . A 17 TYR HB2 . 26007 1 125 . 1 1 17 17 TYR HB3 H 1 2.862 0.012 . 2 . . . A 17 TYR HB3 . 26007 1 126 . 1 1 17 17 TYR HD1 H 1 6.497 0.013 . 3 . . . A 17 TYR HD1 . 26007 1 127 . 1 1 17 17 TYR HD2 H 1 6.497 0.013 . 3 . . . A 17 TYR HD2 . 26007 1 128 . 1 1 17 17 TYR HE1 H 1 5.805 0.006 . 3 . . . A 17 TYR HE1 . 26007 1 129 . 1 1 17 17 TYR HE2 H 1 5.805 0.006 . 3 . . . A 17 TYR HE2 . 26007 1 130 . 1 1 18 18 TYR H H 1 9.102 0.004 . 1 . . . A 18 TYR H . 26007 1 131 . 1 1 18 18 TYR HA H 1 5.229 0.003 . 1 . . . A 18 TYR HA . 26007 1 132 . 1 1 18 18 TYR HB2 H 1 2.615 0.003 . 2 . . . A 18 TYR HB2 . 26007 1 133 . 1 1 18 18 TYR HB3 H 1 2.887 0.006 . 2 . . . A 18 TYR HB3 . 26007 1 134 . 1 1 18 18 TYR HD1 H 1 6.778 0.016 . 3 . . . A 18 TYR HD1 . 26007 1 135 . 1 1 18 18 TYR HD2 H 1 6.778 0.016 . 3 . . . A 18 TYR HD2 . 26007 1 136 . 1 1 18 18 TYR HE1 H 1 6.714 0.001 . 3 . . . A 18 TYR HE1 . 26007 1 137 . 1 1 18 18 TYR HE2 H 1 6.714 0.001 . 3 . . . A 18 TYR HE2 . 26007 1 138 . 1 1 19 19 PHE H H 1 9.273 0.003 . 1 . . . A 19 PHE H . 26007 1 139 . 1 1 19 19 PHE HA H 1 5.602 0.002 . 1 . . . A 19 PHE HA . 26007 1 140 . 1 1 19 19 PHE HB2 H 1 2.466 0.015 . 2 . . . A 19 PHE HB2 . 26007 1 141 . 1 1 19 19 PHE HB3 H 1 2.831 0.004 . 2 . . . A 19 PHE HB3 . 26007 1 142 . 1 1 19 19 PHE HD1 H 1 6.880 0.004 . 3 . . . A 19 PHE HD1 . 26007 1 143 . 1 1 19 19 PHE HD2 H 1 6.880 0.004 . 3 . . . A 19 PHE HD2 . 26007 1 144 . 1 1 19 19 PHE HE1 H 1 6.962 0.003 . 3 . . . A 19 PHE HE1 . 26007 1 145 . 1 1 19 19 PHE HE2 H 1 6.962 0.003 . 3 . . . A 19 PHE HE2 . 26007 1 146 . 1 1 19 19 PHE HZ H 1 7.265 0.001 . 1 . . . A 19 PHE HZ . 26007 1 147 . 1 1 20 20 ASN H H 1 8.161 0.009 . 1 . . . A 20 ASN H . 26007 1 148 . 1 1 20 20 ASN HA H 1 4.360 0.003 . 1 . . . A 20 ASN HA . 26007 1 149 . 1 1 20 20 ASN HB2 H 1 -0.753 0.004 . 2 . . . A 20 ASN HB2 . 26007 1 150 . 1 1 20 20 ASN HB3 H 1 1.958 0.007 . 2 . . . A 20 ASN HB3 . 26007 1 151 . 1 1 20 20 ASN HD21 H 1 6.560 0.001 . 2 . . . A 20 ASN HD21 . 26007 1 152 . 1 1 20 20 ASN HD22 H 1 4.098 0.000 . 2 . . . A 20 ASN HD22 . 26007 1 153 . 1 1 21 21 HIS H H 1 8.145 0.005 . 1 . . . A 21 HIS H . 26007 1 154 . 1 1 21 21 HIS HA H 1 4.116 0.002 . 1 . . . A 21 HIS HA . 26007 1 155 . 1 1 21 21 HIS HB2 H 1 3.089 0.007 . 2 . . . A 21 HIS HB2 . 26007 1 156 . 1 1 21 21 HIS HB3 H 1 3.343 0.005 . 2 . . . A 21 HIS HB3 . 26007 1 157 . 1 1 21 21 HIS HD2 H 1 7.077 0.001 . 1 . . . A 21 HIS HD2 . 26007 1 158 . 1 1 21 21 HIS HE1 H 1 8.174 0.000 . 1 . . . A 21 HIS HE1 . 26007 1 159 . 1 1 22 22 ILE H H 1 8.357 0.001 . 1 . . . A 22 ILE H . 26007 1 160 . 1 1 22 22 ILE HA H 1 3.822 0.002 . 1 . . . A 22 ILE HA . 26007 1 161 . 1 1 22 22 ILE HB H 1 1.965 0.007 . 1 . . . A 22 ILE HB . 26007 1 162 . 1 1 22 22 ILE HG12 H 1 0.932 0.008 . 1 . . . A 22 ILE HG12 . 26007 1 163 . 1 1 22 22 ILE HG13 H 1 1.240 0.010 . 1 . . . A 22 ILE HG13 . 26007 1 164 . 1 1 22 22 ILE HG21 H 1 0.748 0.001 . 1 . . . A 22 ILE HG21 . 26007 1 165 . 1 1 22 22 ILE HG22 H 1 0.748 0.001 . 1 . . . A 22 ILE HG22 . 26007 1 166 . 1 1 22 22 ILE HG23 H 1 0.748 0.001 . 1 . . . A 22 ILE HG23 . 26007 1 167 . 1 1 22 22 ILE HD11 H 1 0.699 0.004 . 1 . . . A 22 ILE HD11 . 26007 1 168 . 1 1 22 22 ILE HD12 H 1 0.699 0.004 . 1 . . . A 22 ILE HD12 . 26007 1 169 . 1 1 22 22 ILE HD13 H 1 0.699 0.004 . 1 . . . A 22 ILE HD13 . 26007 1 170 . 1 1 23 23 THR H H 1 7.328 0.003 . 1 . . . A 23 THR H . 26007 1 171 . 1 1 23 23 THR HA H 1 4.069 0.002 . 1 . . . A 23 THR HA . 26007 1 172 . 1 1 23 23 THR HB H 1 4.215 0.002 . 1 . . . A 23 THR HB . 26007 1 173 . 1 1 23 23 THR HG1 H 1 5.065 0.000 . 1 . . . A 23 THR HG1 . 26007 1 174 . 1 1 23 23 THR HG21 H 1 0.909 0.002 . 1 . . . A 23 THR HG21 . 26007 1 175 . 1 1 23 23 THR HG22 H 1 0.909 0.002 . 1 . . . A 23 THR HG22 . 26007 1 176 . 1 1 23 23 THR HG23 H 1 0.909 0.002 . 1 . . . A 23 THR HG23 . 26007 1 177 . 1 1 24 24 ASN H H 1 8.031 0.003 . 1 . . . A 24 ASN H . 26007 1 178 . 1 1 24 24 ASN HA H 1 4.108 0.003 . 1 . . . A 24 ASN HA . 26007 1 179 . 1 1 24 24 ASN HB2 H 1 2.918 0.008 . 2 . . . A 24 ASN HB2 . 26007 1 180 . 1 1 24 24 ASN HB3 H 1 3.103 0.008 . 2 . . . A 24 ASN HB3 . 26007 1 181 . 1 1 24 24 ASN HD21 H 1 7.464 0.001 . 2 . . . A 24 ASN HD21 . 26007 1 182 . 1 1 24 24 ASN HD22 H 1 6.869 0.000 . 2 . . . A 24 ASN HD22 . 26007 1 183 . 1 1 25 25 ALA H H 1 7.101 0.002 . 1 . . . A 25 ALA H . 26007 1 184 . 1 1 25 25 ALA HA H 1 4.440 0.003 . 1 . . . A 25 ALA HA . 26007 1 185 . 1 1 25 25 ALA HB1 H 1 1.233 0.002 . 1 . . . A 25 ALA HB1 . 26007 1 186 . 1 1 25 25 ALA HB2 H 1 1.233 0.002 . 1 . . . A 25 ALA HB2 . 26007 1 187 . 1 1 25 25 ALA HB3 H 1 1.233 0.002 . 1 . . . A 25 ALA HB3 . 26007 1 188 . 1 1 26 26 SER H H 1 8.393 0.003 . 1 . . . A 26 SER H . 26007 1 189 . 1 1 26 26 SER HA H 1 6.041 0.002 . 1 . . . A 26 SER HA . 26007 1 190 . 1 1 26 26 SER HB2 H 1 3.821 0.002 . 2 . . . A 26 SER HB2 . 26007 1 191 . 1 1 26 26 SER HB3 H 1 3.875 0.004 . 2 . . . A 26 SER HB3 . 26007 1 192 . 1 1 27 27 GLN H H 1 9.439 0.002 . 1 . . . A 27 GLN H . 26007 1 193 . 1 1 27 27 GLN HA H 1 4.972 0.000 . 1 . . . A 27 GLN HA . 26007 1 194 . 1 1 27 27 GLN HB2 H 1 2.217 0.007 . 2 . . . A 27 GLN HB2 . 26007 1 195 . 1 1 27 27 GLN HB3 H 1 2.217 0.007 . 2 . . . A 27 GLN HB3 . 26007 1 196 . 1 1 27 27 GLN HG2 H 1 2.564 0.002 . 2 . . . A 27 GLN HG2 . 26007 1 197 . 1 1 27 27 GLN HG3 H 1 2.564 0.002 . 2 . . . A 27 GLN HG3 . 26007 1 198 . 1 1 27 27 GLN HE21 H 1 6.718 0.003 . 2 . . . A 27 GLN HE21 . 26007 1 199 . 1 1 27 27 GLN HE22 H 1 7.446 0.001 . 2 . . . A 27 GLN HE22 . 26007 1 200 . 1 1 28 28 PHE H H 1 9.030 0.002 . 1 . . . A 28 PHE H . 26007 1 201 . 1 1 28 28 PHE HA H 1 4.826 0.002 . 1 . . . A 28 PHE HA . 26007 1 202 . 1 1 28 28 PHE HB2 H 1 2.995 0.004 . 2 . . . A 28 PHE HB2 . 26007 1 203 . 1 1 28 28 PHE HB3 H 1 3.432 0.006 . 2 . . . A 28 PHE HB3 . 26007 1 204 . 1 1 28 28 PHE HD1 H 1 7.664 0.003 . 3 . . . A 28 PHE HD1 . 26007 1 205 . 1 1 28 28 PHE HD2 H 1 7.664 0.003 . 3 . . . A 28 PHE HD2 . 26007 1 206 . 1 1 28 28 PHE HE1 H 1 7.386 0.059 . 3 . . . A 28 PHE HE1 . 26007 1 207 . 1 1 28 28 PHE HE2 H 1 7.386 0.059 . 3 . . . A 28 PHE HE2 . 26007 1 208 . 1 1 28 28 PHE HZ H 1 7.283 0.000 . 1 . . . A 28 PHE HZ . 26007 1 209 . 1 1 29 29 GLU H H 1 8.201 0.001 . 1 . . . A 29 GLU H . 26007 1 210 . 1 1 29 29 GLU HA H 1 4.293 0.002 . 1 . . . A 29 GLU HA . 26007 1 211 . 1 1 29 29 GLU HB2 H 1 1.815 0.009 . 2 . . . A 29 GLU HB2 . 26007 1 212 . 1 1 29 29 GLU HB3 H 1 1.890 0.005 . 2 . . . A 29 GLU HB3 . 26007 1 213 . 1 1 29 29 GLU HG2 H 1 2.232 0.008 . 2 . . . A 29 GLU HG2 . 26007 1 214 . 1 1 29 29 GLU HG3 H 1 2.308 0.001 . 2 . . . A 29 GLU HG3 . 26007 1 215 . 1 1 30 30 ARG H H 1 8.581 0.002 . 1 . . . A 30 ARG H . 26007 1 216 . 1 1 30 30 ARG HA H 1 2.684 0.001 . 1 . . . A 30 ARG HA . 26007 1 217 . 1 1 30 30 ARG HB2 H 1 1.369 0.004 . 2 . . . A 30 ARG HB2 . 26007 1 218 . 1 1 30 30 ARG HB3 H 1 1.369 0.004 . 2 . . . A 30 ARG HB3 . 26007 1 219 . 1 1 30 30 ARG HG2 H 1 0.956 0.091 . 2 . . . A 30 ARG HG2 . 26007 1 220 . 1 1 30 30 ARG HG3 H 1 1.179 0.005 . 2 . . . A 30 ARG HG3 . 26007 1 221 . 1 1 30 30 ARG HD2 H 1 2.989 0.004 . 2 . . . A 30 ARG HD2 . 26007 1 222 . 1 1 30 30 ARG HD3 H 1 2.989 0.004 . 2 . . . A 30 ARG HD3 . 26007 1 223 . 1 1 30 30 ARG HE H 1 7.438 0.010 . 1 . . . A 30 ARG HE . 26007 1 224 . 1 1 31 31 PRO HA H 1 3.855 0.002 . 1 . . . A 31 PRO HA . 26007 1 225 . 1 1 31 31 PRO HB2 H 1 0.688 0.002 . 2 . . . A 31 PRO HB2 . 26007 1 226 . 1 1 31 31 PRO HB3 H 1 0.793 0.007 . 2 . . . A 31 PRO HB3 . 26007 1 227 . 1 1 31 31 PRO HG2 H 1 -0.116 0.005 . 2 . . . A 31 PRO HG2 . 26007 1 228 . 1 1 31 31 PRO HG3 H 1 0.505 0.005 . 2 . . . A 31 PRO HG3 . 26007 1 229 . 1 1 31 31 PRO HD2 H 1 2.203 0.005 . 2 . . . A 31 PRO HD2 . 26007 1 230 . 1 1 31 31 PRO HD3 H 1 2.398 0.061 . 2 . . . A 31 PRO HD3 . 26007 1 231 . 1 1 32 32 SER H H 1 8.232 0.003 . 1 . . . A 32 SER H . 26007 1 232 . 1 1 32 32 SER HA H 1 4.271 0.002 . 1 . . . A 32 SER HA . 26007 1 233 . 1 1 32 32 SER HB2 H 1 3.699 0.003 . 2 . . . A 32 SER HB2 . 26007 1 234 . 1 1 32 32 SER HB3 H 1 3.768 0.000 . 2 . . . A 32 SER HB3 . 26007 1 235 . 1 1 33 33 GLY H H 1 7.963 0.001 . 1 . . . A 33 GLY H . 26007 1 236 . 1 1 33 33 GLY HA2 H 1 3.702 0.000 . 2 . . . A 33 GLY HA2 . 26007 1 237 . 1 1 33 33 GLY HA3 H 1 3.778 0.000 . 2 . . . A 33 GLY HA3 . 26007 1 stop_ save_