data_26008 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26008 _Entry.Title ; Solution Structure of N-L-idosylated 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 . . . . 26008 2 Sangho Park . . . . 26008 3 David Mortenson . E. . . 26008 4 Lachele Foley . B. . . 26008 5 Xiaocong Wang . . . . 26008 6 Robert Woods . J. . . 26008 7 David Case . A. . . 26008 8 Evan Powers . T. . . 26008 9 Chi-Huey Wong . . . . 26008 10 Jane Dyson . H. . . 26008 11 Jeffery Kelly . W. . . 26008 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' . 26008 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'enhanced aromatic sequon' . 26008 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26008 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 237 26008 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' 26008 1 . . 2016-06-03 2016-03-20 original author 'original release' 26008 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' 26008 BMRB 26006 'Solution Structure of N-Galactosylated Pin1 WW Domain' 26008 BMRB 26007 'Solution Structure of N-Xylosylated Pin1 WW Domain' 26008 PDB 2NC6 'BMRB Entry Tracking System' 26008 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26008 _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 . . . . 26008 1 2 Sangho Park . . . . 26008 1 3 David Mortenson . E. . . 26008 1 4 Lachele Foley . B. . . 26008 1 5 Xiaocong Wang . . . . 26008 1 6 Robert Woods . J. . . 26008 1 7 David Case . A. . . 26008 1 8 Evan Powers . T. . . 26008 1 9 Chi-Huey Wong . . . . 26008 1 10 Jane Dyson . H. . . 26008 1 11 Jeffery Kelly . W. . . 26008 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26008 _Assembly.ID 1 _Assembly.Name 'N-L-idosylated 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 . . . 26008 1 2 beta-L-idopyranose 2 $entity_4N2 A . yes native no no . . . 26008 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-L-idopyranose 2 4N2 1 1 C1B . entity 13 ASN . . beta-L-idopyranose 1 4N2 . 26008 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 . . 26008 1 2 . 2 2 4N2 1 1 O1 2 1 . . 26008 1 3 . 2 2 4N2 1 1 H6 2 1 . . 26008 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 26008 _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 . 26008 1 2 2 LEU . 26008 1 3 3 PRO . 26008 1 4 4 PRO . 26008 1 5 5 GLY . 26008 1 6 6 TRP . 26008 1 7 7 GLU . 26008 1 8 8 LYS . 26008 1 9 9 ARG . 26008 1 10 10 MET . 26008 1 11 11 PHE . 26008 1 12 12 ALA . 26008 1 13 13 ASN . 26008 1 14 14 GLY . 26008 1 15 15 THR . 26008 1 16 16 VAL . 26008 1 17 17 TYR . 26008 1 18 18 TYR . 26008 1 19 19 PHE . 26008 1 20 20 ASN . 26008 1 21 21 HIS . 26008 1 22 22 ILE . 26008 1 23 23 THR . 26008 1 24 24 ASN . 26008 1 25 25 ALA . 26008 1 26 26 SER . 26008 1 27 27 GLN . 26008 1 28 28 PHE . 26008 1 29 29 GLU . 26008 1 30 30 ARG . 26008 1 31 31 PRO . 26008 1 32 32 SER . 26008 1 33 33 GLY . 26008 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 26008 1 . LEU 2 2 26008 1 . PRO 3 3 26008 1 . PRO 4 4 26008 1 . GLY 5 5 26008 1 . TRP 6 6 26008 1 . GLU 7 7 26008 1 . LYS 8 8 26008 1 . ARG 9 9 26008 1 . MET 10 10 26008 1 . PHE 11 11 26008 1 . ALA 12 12 26008 1 . ASN 13 13 26008 1 . GLY 14 14 26008 1 . THR 15 15 26008 1 . VAL 16 16 26008 1 . TYR 17 17 26008 1 . TYR 18 18 26008 1 . PHE 19 19 26008 1 . ASN 20 20 26008 1 . HIS 21 21 26008 1 . ILE 22 22 26008 1 . THR 23 23 26008 1 . ASN 24 24 26008 1 . ALA 25 25 26008 1 . SER 26 26 26008 1 . GLN 27 27 26008 1 . PHE 28 28 26008 1 . GLU 29 29 26008 1 . ARG 30 30 26008 1 . PRO 31 31 26008 1 . SER 32 32 26008 1 . GLY 33 33 26008 1 stop_ save_ save_entity_4N2 _Entity.Sf_category entity _Entity.Sf_framecode entity_4N2 _Entity.Entry_ID 26008 _Entity.ID 2 _Entity.BMRB_code 4N2 _Entity.Name beta-L-idopyranose _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 4N2 _Entity.Nonpolymer_comp_label $chem_comp_4N2 _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 beta-L-idopyranose BMRB 26008 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID beta-L-idopyranose BMRB 26008 2 4N2 'Three letter code' 26008 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 4N2 $chem_comp_4N2 26008 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 26008 _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 . . . . . . . . . . . . . 26008 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 26008 _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' . . . . . . . . . . . . . . . . 26008 1 2 2 $entity_4N2 . 'chemical synthesis' . . . . . . . . . . . . . . . . 26008 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4N2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4N2 _Chem_comp.Entry_ID 26008 _Chem_comp.ID 4N2 _Chem_comp.Provenance PDB _Chem_comp.Name beta-L-idopyranose _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4N2 _Chem_comp.PDB_code 4N2 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-03-22 _Chem_comp.Modified_date 2016-03-22 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4N2 _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-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms L-iodose _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2NC6 _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' 1.7.6 26008 4N2 C([C@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 26008 4N2 C1(OC(C(C(C1O)O)O)CO)O SMILES ACDLabs 12.01 26008 4N2 InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4-,5+,6-/m0/s1 InChI InChI 1.03 26008 4N2 OC[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.385 26008 4N2 OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.385 26008 4N2 WQZGKKKJIJFFOK-ZSNZIGRDSA-N InChIKey InChI 1.03 26008 4N2 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,3R,4S,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 26008 4N2 beta-L-idopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 26008 4N2 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 . . . . -2.743 . -0.583 . -3.776 . 0.844 1.191 0.484 1 . 26008 4N2 C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . -2.468 . -1.998 . -4.390 . 1.737 0.042 0.008 2 . 26008 4N2 C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -1.634 . -1.855 . -5.692 . 1.118 -1.290 0.445 3 . 26008 4N2 C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . -0.353 . -1.005 . -5.476 . -0.304 -1.388 -0.114 4 . 26008 4N2 C5 C5 C5 C5 . C . . S 0 . . . 1 no no . . . . -0.715 . 0.379 . -4.862 . -1.118 -0.184 0.367 5 . 26008 4N2 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 0.488 . 1.322 . -4.613 . -2.523 -0.243 -0.237 6 . 26008 4N2 O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . -1.763 . -2.889 . -3.458 . 1.839 0.075 -1.417 7 . 26008 4N2 O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -2.436 . -1.221 . -6.731 . 1.076 -1.351 1.872 8 . 26008 4N2 O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 0.560 . -1.737 . -4.600 . -0.256 -1.392 -1.542 9 . 26008 4N2 O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . -1.502 . 0.187 . -3.608 . -0.472 1.022 -0.047 10 . 26008 4N2 O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 1.516 . 0.710 . -3.791 . -3.318 0.814 0.303 11 . 26008 4N2 O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . -3.294 . -0.617 . -2.437 . 1.385 2.433 0.032 12 . 26008 4N2 H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -3.425 . -0.041 . -4.448 . 0.799 1.189 1.573 13 . 26008 4N2 H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -3.437 . -2.446 . -4.653 . 2.729 0.145 0.447 14 . 26008 4N2 H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.331 . -2.860 . -6.021 . 1.719 -2.114 0.062 15 . 26008 4N2 H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 0.124 . -0.838 . -6.453 . -0.771 -2.308 0.238 16 . 26008 4N2 H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -1.370 . 0.885 . -5.587 . -1.188 -0.204 1.454 17 . 26008 4N2 H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 0.929 . 1.595 . -5.583 . -2.458 -0.133 -1.319 18 . 26008 4N2 H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 0.126 . 2.229 . -4.107 . -2.981 -1.202 0.004 19 . 26008 4N2 HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . -2.271 . -2.979 . -2.660 . 2.218 0.894 -1.765 20 . 26008 4N2 HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -3.225 . -1.729 . -6.876 . 1.944 -1.294 2.295 21 . 26008 4N2 HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 1.347 . -1.224 . -4.462 . 0.249 -2.127 -1.917 22 . 26008 4N2 HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 2.230 . 1.324 . -3.667 . -4.223 0.838 -0.036 23 . 26008 4N2 H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -3.435 . 0.271 . -2.129 . 0.869 3.207 0.297 24 . 26008 4N2 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 O3 C3 no N 1 . 26008 4N2 2 . SING C3 C4 no N 2 . 26008 4N2 3 . SING C3 C2 no N 3 . 26008 4N2 4 . SING C4 C5 no N 4 . 26008 4N2 5 . SING C4 O4 no N 5 . 26008 4N2 6 . SING C5 C6 no N 6 . 26008 4N2 7 . SING C5 O5 no N 7 . 26008 4N2 8 . SING C6 O6 no N 8 . 26008 4N2 9 . SING C2 C1 no N 9 . 26008 4N2 10 . SING C2 O2 no N 10 . 26008 4N2 11 . SING C1 O5 no N 11 . 26008 4N2 12 . SING C1 O1 no N 12 . 26008 4N2 13 . SING C1 H1 no N 13 . 26008 4N2 14 . SING C2 H2 no N 14 . 26008 4N2 15 . SING C3 H3 no N 15 . 26008 4N2 16 . SING C4 H4 no N 16 . 26008 4N2 17 . SING C5 H5 no N 17 . 26008 4N2 18 . SING C6 H62 no N 18 . 26008 4N2 19 . SING C6 H61 no N 19 . 26008 4N2 20 . SING O2 HO2 no N 20 . 26008 4N2 21 . SING O3 HO3 no N 21 . 26008 4N2 22 . SING O4 HO4 no N 22 . 26008 4N2 23 . SING O6 HO6 no N 23 . 26008 4N2 24 . SING O1 H6 no N 24 . 26008 4N2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26008 _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 . . . . 26008 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 26008 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 26008 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 26008 _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 26008 1 pH 6.5 . pH 26008 1 pressure 1 . atm 26008 1 temperature 285 . K 26008 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 26008 _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' . . 26008 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 26008 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 26008 _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 26008 _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 . . . 26008 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 26008 _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 . . . . . . . . . . . . . . . . 26008 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX601 . . . . . . . . . . . . . . . . 26008 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $DRX601 . . . . . . . . . . . . . . . . 26008 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 26008 _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 . . . . . 26008 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 26008 _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 26008 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 26008 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 26008 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 4N2 H1 H 1 5.254 0.001 . 1 . . . A 101 4N2 H1 . 26008 1 2 . 2 2 1 1 4N2 H2 H 1 3.326 0.005 . 1 . . . A 101 4N2 H2 . 26008 1 3 . 2 2 1 1 4N2 H3 H 1 3.788 0.001 . 1 . . . A 101 4N2 H3 . 26008 1 4 . 2 2 1 1 4N2 H4 H 1 3.593 0.000 . 1 . . . A 101 4N2 H4 . 26008 1 5 . 2 2 1 1 4N2 H5 H 1 3.926 0.004 . 1 . . . A 101 4N2 H5 . 26008 1 6 . 2 2 1 1 4N2 H61 H 1 3.686 0.000 . 2 . . . A 101 4N2 H61 . 26008 1 7 . 2 2 1 1 4N2 H62 H 1 3.686 0.000 . 2 . . . A 101 4N2 H62 . 26008 1 8 . 1 1 1 1 LYS HA H 1 4.044 0.002 . 1 . . . A 1 LYS HA . 26008 1 9 . 1 1 1 1 LYS HB2 H 1 1.910 0.013 . 2 . . . A 1 LYS HB2 . 26008 1 10 . 1 1 1 1 LYS HB3 H 1 1.910 0.013 . 2 . . . A 1 LYS HB3 . 26008 1 11 . 1 1 1 1 LYS HG2 H 1 1.445 0.000 . 2 . . . A 1 LYS HG2 . 26008 1 12 . 1 1 1 1 LYS HG3 H 1 1.511 0.002 . 2 . . . A 1 LYS HG3 . 26008 1 13 . 1 1 1 1 LYS HD2 H 1 1.720 0.009 . 2 . . . A 1 LYS HD2 . 26008 1 14 . 1 1 1 1 LYS HD3 H 1 1.720 0.009 . 2 . . . A 1 LYS HD3 . 26008 1 15 . 1 1 1 1 LYS HE2 H 1 3.017 0.006 . 2 . . . A 1 LYS HE2 . 26008 1 16 . 1 1 1 1 LYS HE3 H 1 3.017 0.006 . 2 . . . A 1 LYS HE3 . 26008 1 17 . 1 1 2 2 LEU H H 1 8.884 0.001 . 1 . . . A 2 LEU H . 26008 1 18 . 1 1 2 2 LEU HA H 1 4.606 0.004 . 1 . . . A 2 LEU HA . 26008 1 19 . 1 1 2 2 LEU HB2 H 1 1.414 0.014 . 2 . . . A 2 LEU HB2 . 26008 1 20 . 1 1 2 2 LEU HB3 H 1 1.803 0.007 . 2 . . . A 2 LEU HB3 . 26008 1 21 . 1 1 2 2 LEU HG H 1 1.902 0.006 . 1 . . . A 2 LEU HG . 26008 1 22 . 1 1 2 2 LEU HD11 H 1 0.799 0.004 . 2 . . . A 2 LEU HD11 . 26008 1 23 . 1 1 2 2 LEU HD12 H 1 0.799 0.004 . 2 . . . A 2 LEU HD12 . 26008 1 24 . 1 1 2 2 LEU HD13 H 1 0.799 0.004 . 2 . . . A 2 LEU HD13 . 26008 1 25 . 1 1 2 2 LEU HD21 H 1 1.073 0.005 . 2 . . . A 2 LEU HD21 . 26008 1 26 . 1 1 2 2 LEU HD22 H 1 1.073 0.005 . 2 . . . A 2 LEU HD22 . 26008 1 27 . 1 1 2 2 LEU HD23 H 1 1.073 0.005 . 2 . . . A 2 LEU HD23 . 26008 1 28 . 1 1 3 3 PRO HA H 1 4.844 0.003 . 1 . . . A 3 PRO HA . 26008 1 29 . 1 1 3 3 PRO HB2 H 1 1.639 0.015 . 2 . . . A 3 PRO HB2 . 26008 1 30 . 1 1 3 3 PRO HB3 H 1 2.610 0.005 . 2 . . . A 3 PRO HB3 . 26008 1 31 . 1 1 3 3 PRO HG2 H 1 1.784 0.006 . 2 . . . A 3 PRO HG2 . 26008 1 32 . 1 1 3 3 PRO HG3 H 1 1.995 0.006 . 2 . . . A 3 PRO HG3 . 26008 1 33 . 1 1 3 3 PRO HD2 H 1 3.023 0.010 . 2 . . . A 3 PRO HD2 . 26008 1 34 . 1 1 3 3 PRO HD3 H 1 3.686 0.018 . 2 . . . A 3 PRO HD3 . 26008 1 35 . 1 1 4 4 PRO HA H 1 4.341 0.007 . 1 . . . A 4 PRO HA . 26008 1 36 . 1 1 4 4 PRO HB2 H 1 2.061 0.013 . 2 . . . A 4 PRO HB2 . 26008 1 37 . 1 1 4 4 PRO HB3 H 1 2.155 0.003 . 2 . . . A 4 PRO HB3 . 26008 1 38 . 1 1 4 4 PRO HG2 H 1 1.876 0.006 . 2 . . . A 4 PRO HG2 . 26008 1 39 . 1 1 4 4 PRO HG3 H 1 2.338 0.009 . 2 . . . A 4 PRO HG3 . 26008 1 40 . 1 1 4 4 PRO HD2 H 1 3.639 0.004 . 2 . . . A 4 PRO HD2 . 26008 1 41 . 1 1 4 4 PRO HD3 H 1 3.923 0.004 . 2 . . . A 4 PRO HD3 . 26008 1 42 . 1 1 5 5 GLY H H 1 8.820 0.003 . 1 . . . A 5 GLY H . 26008 1 43 . 1 1 5 5 GLY HA2 H 1 3.238 0.003 . 2 . . . A 5 GLY HA2 . 26008 1 44 . 1 1 5 5 GLY HA3 H 1 4.011 0.001 . 2 . . . A 5 GLY HA3 . 26008 1 45 . 1 1 6 6 TRP H H 1 7.380 0.005 . 1 . . . A 6 TRP H . 26008 1 46 . 1 1 6 6 TRP HA H 1 5.192 0.005 . 1 . . . A 6 TRP HA . 26008 1 47 . 1 1 6 6 TRP HB2 H 1 2.934 0.006 . 2 . . . A 6 TRP HB2 . 26008 1 48 . 1 1 6 6 TRP HB3 H 1 3.236 0.004 . 2 . . . A 6 TRP HB3 . 26008 1 49 . 1 1 6 6 TRP HD1 H 1 6.940 0.002 . 1 . . . A 6 TRP HD1 . 26008 1 50 . 1 1 6 6 TRP HE1 H 1 10.634 0.004 . 1 . . . A 6 TRP HE1 . 26008 1 51 . 1 1 6 6 TRP HE3 H 1 7.363 0.004 . 1 . . . A 6 TRP HE3 . 26008 1 52 . 1 1 6 6 TRP HZ2 H 1 7.439 0.002 . 1 . . . A 6 TRP HZ2 . 26008 1 53 . 1 1 6 6 TRP HZ3 H 1 6.919 0.011 . 1 . . . A 6 TRP HZ3 . 26008 1 54 . 1 1 6 6 TRP HH2 H 1 6.999 0.006 . 1 . . . A 6 TRP HH2 . 26008 1 55 . 1 1 7 7 GLU H H 1 9.772 0.004 . 1 . . . A 7 GLU H . 26008 1 56 . 1 1 7 7 GLU HA H 1 4.792 0.006 . 1 . . . A 7 GLU HA . 26008 1 57 . 1 1 7 7 GLU HB2 H 1 2.179 0.016 . 2 . . . A 7 GLU HB2 . 26008 1 58 . 1 1 7 7 GLU HB3 H 1 2.317 0.003 . 2 . . . A 7 GLU HB3 . 26008 1 59 . 1 1 7 7 GLU HG2 H 1 2.479 0.002 . 2 . . . A 7 GLU HG2 . 26008 1 60 . 1 1 7 7 GLU HG3 H 1 2.479 0.002 . 2 . . . A 7 GLU HG3 . 26008 1 61 . 1 1 8 8 LYS H H 1 8.984 0.004 . 1 . . . A 8 LYS H . 26008 1 62 . 1 1 8 8 LYS HA H 1 4.286 0.010 . 1 . . . A 8 LYS HA . 26008 1 63 . 1 1 8 8 LYS HB2 H 1 1.613 0.006 . 2 . . . A 8 LYS HB2 . 26008 1 64 . 1 1 8 8 LYS HB3 H 1 1.774 0.002 . 2 . . . A 8 LYS HB3 . 26008 1 65 . 1 1 8 8 LYS HG2 H 1 0.956 0.008 . 2 . . . A 8 LYS HG2 . 26008 1 66 . 1 1 8 8 LYS HG3 H 1 1.070 0.005 . 2 . . . A 8 LYS HG3 . 26008 1 67 . 1 1 8 8 LYS HD2 H 1 1.623 0.026 . 2 . . . A 8 LYS HD2 . 26008 1 68 . 1 1 8 8 LYS HD3 H 1 1.756 0.027 . 2 . . . A 8 LYS HD3 . 26008 1 69 . 1 1 8 8 LYS HE2 H 1 2.913 0.008 . 2 . . . A 8 LYS HE2 . 26008 1 70 . 1 1 8 8 LYS HE3 H 1 2.913 0.008 . 2 . . . A 8 LYS HE3 . 26008 1 71 . 1 1 9 9 ARG H H 1 8.827 0.006 . 1 . . . A 9 ARG H . 26008 1 72 . 1 1 9 9 ARG HA H 1 4.360 0.009 . 1 . . . A 9 ARG HA . 26008 1 73 . 1 1 9 9 ARG HB2 H 1 -0.097 0.004 . 2 . . . A 9 ARG HB2 . 26008 1 74 . 1 1 9 9 ARG HB3 H 1 -0.097 0.004 . 2 . . . A 9 ARG HB3 . 26008 1 75 . 1 1 9 9 ARG HG2 H 1 1.180 0.013 . 2 . . . A 9 ARG HG2 . 26008 1 76 . 1 1 9 9 ARG HG3 H 1 1.341 0.007 . 2 . . . A 9 ARG HG3 . 26008 1 77 . 1 1 9 9 ARG HD2 H 1 2.516 0.014 . 2 . . . A 9 ARG HD2 . 26008 1 78 . 1 1 9 9 ARG HD3 H 1 2.797 0.007 . 2 . . . A 9 ARG HD3 . 26008 1 79 . 1 1 9 9 ARG HE H 1 6.957 0.002 . 1 . . . A 9 ARG HE . 26008 1 80 . 1 1 10 10 MET H H 1 8.060 0.004 . 1 . . . A 10 MET H . 26008 1 81 . 1 1 10 10 MET HA H 1 5.110 0.009 . 1 . . . A 10 MET HA . 26008 1 82 . 1 1 10 10 MET HB2 H 1 1.787 0.005 . 2 . . . A 10 MET HB2 . 26008 1 83 . 1 1 10 10 MET HB3 H 1 1.911 0.006 . 2 . . . A 10 MET HB3 . 26008 1 84 . 1 1 10 10 MET HG2 H 1 2.222 0.000 . 2 . . . A 10 MET HG2 . 26008 1 85 . 1 1 10 10 MET HG3 H 1 2.685 0.002 . 2 . . . A 10 MET HG3 . 26008 1 86 . 1 1 11 11 PHE H H 1 9.065 0.004 . 1 . . . A 11 PHE H . 26008 1 87 . 1 1 11 11 PHE HA H 1 4.938 0.000 . 1 . . . A 11 PHE HA . 26008 1 88 . 1 1 11 11 PHE HB2 H 1 3.048 0.005 . 2 . . . A 11 PHE HB2 . 26008 1 89 . 1 1 11 11 PHE HB3 H 1 3.458 0.005 . 2 . . . A 11 PHE HB3 . 26008 1 90 . 1 1 11 11 PHE HD1 H 1 7.265 0.006 . 3 . . . A 11 PHE HD1 . 26008 1 91 . 1 1 11 11 PHE HD2 H 1 7.265 0.006 . 3 . . . A 11 PHE HD2 . 26008 1 92 . 1 1 11 11 PHE HE1 H 1 6.893 0.009 . 3 . . . A 11 PHE HE1 . 26008 1 93 . 1 1 11 11 PHE HE2 H 1 6.893 0.009 . 3 . . . A 11 PHE HE2 . 26008 1 94 . 1 1 11 11 PHE HZ H 1 6.478 0.000 . 1 . . . A 11 PHE HZ . 26008 1 95 . 1 1 12 12 ALA H H 1 9.230 0.000 . 1 . . . A 12 ALA H . 26008 1 96 . 1 1 12 12 ALA HA H 1 4.171 0.002 . 1 . . . A 12 ALA HA . 26008 1 97 . 1 1 12 12 ALA HB1 H 1 1.517 0.003 . 1 . . . A 12 ALA HB1 . 26008 1 98 . 1 1 12 12 ALA HB2 H 1 1.517 0.003 . 1 . . . A 12 ALA HB2 . 26008 1 99 . 1 1 12 12 ALA HB3 H 1 1.517 0.003 . 1 . . . A 12 ALA HB3 . 26008 1 100 . 1 1 13 13 ASN H H 1 7.872 0.004 . 1 . . . A 13 ASN H . 26008 1 101 . 1 1 13 13 ASN HA H 1 4.566 0.003 . 1 . . . A 13 ASN HA . 26008 1 102 . 1 1 13 13 ASN HB2 H 1 2.908 0.002 . 2 . . . A 13 ASN HB2 . 26008 1 103 . 1 1 13 13 ASN HB3 H 1 3.402 0.006 . 2 . . . A 13 ASN HB3 . 26008 1 104 . 1 1 13 13 ASN HD21 H 1 8.630 0.003 . 2 . . . A 13 ASN HD21 . 26008 1 105 . 1 1 14 14 GLY H H 1 8.465 0.003 . 1 . . . A 14 GLY H . 26008 1 106 . 1 1 14 14 GLY HA2 H 1 3.888 0.004 . 2 . . . A 14 GLY HA2 . 26008 1 107 . 1 1 14 14 GLY HA3 H 1 4.432 0.010 . 2 . . . A 14 GLY HA3 . 26008 1 108 . 1 1 15 15 THR H H 1 8.045 0.004 . 1 . . . A 15 THR H . 26008 1 109 . 1 1 15 15 THR HA H 1 4.291 0.002 . 1 . . . A 15 THR HA . 26008 1 110 . 1 1 15 15 THR HB H 1 4.526 0.003 . 1 . . . A 15 THR HB . 26008 1 111 . 1 1 15 15 THR HG21 H 1 1.543 0.008 . 1 . . . A 15 THR HG21 . 26008 1 112 . 1 1 15 15 THR HG22 H 1 1.543 0.008 . 1 . . . A 15 THR HG22 . 26008 1 113 . 1 1 15 15 THR HG23 H 1 1.543 0.008 . 1 . . . A 15 THR HG23 . 26008 1 114 . 1 1 16 16 VAL H H 1 8.729 0.002 . 1 . . . A 16 VAL H . 26008 1 115 . 1 1 16 16 VAL HA H 1 4.542 0.002 . 1 . . . A 16 VAL HA . 26008 1 116 . 1 1 16 16 VAL HB H 1 2.002 0.008 . 1 . . . A 16 VAL HB . 26008 1 117 . 1 1 16 16 VAL HG11 H 1 0.794 0.003 . 2 . . . A 16 VAL HG11 . 26008 1 118 . 1 1 16 16 VAL HG12 H 1 0.794 0.003 . 2 . . . A 16 VAL HG12 . 26008 1 119 . 1 1 16 16 VAL HG13 H 1 0.794 0.003 . 2 . . . A 16 VAL HG13 . 26008 1 120 . 1 1 16 16 VAL HG21 H 1 1.083 0.006 . 2 . . . A 16 VAL HG21 . 26008 1 121 . 1 1 16 16 VAL HG22 H 1 1.083 0.006 . 2 . . . A 16 VAL HG22 . 26008 1 122 . 1 1 16 16 VAL HG23 H 1 1.083 0.006 . 2 . . . A 16 VAL HG23 . 26008 1 123 . 1 1 17 17 TYR H H 1 8.515 0.005 . 1 . . . A 17 TYR H . 26008 1 124 . 1 1 17 17 TYR HA H 1 4.783 0.002 . 1 . . . A 17 TYR HA . 26008 1 125 . 1 1 17 17 TYR HB2 H 1 2.527 0.008 . 2 . . . A 17 TYR HB2 . 26008 1 126 . 1 1 17 17 TYR HB3 H 1 2.822 0.004 . 2 . . . A 17 TYR HB3 . 26008 1 127 . 1 1 17 17 TYR HD1 H 1 6.453 0.007 . 3 . . . A 17 TYR HD1 . 26008 1 128 . 1 1 17 17 TYR HD2 H 1 6.453 0.007 . 3 . . . A 17 TYR HD2 . 26008 1 129 . 1 1 17 17 TYR HE1 H 1 5.809 0.008 . 3 . . . A 17 TYR HE1 . 26008 1 130 . 1 1 17 17 TYR HE2 H 1 5.809 0.008 . 3 . . . A 17 TYR HE2 . 26008 1 131 . 1 1 18 18 TYR H H 1 9.115 0.004 . 1 . . . A 18 TYR H . 26008 1 132 . 1 1 18 18 TYR HA H 1 5.209 0.003 . 1 . . . A 18 TYR HA . 26008 1 133 . 1 1 18 18 TYR HB2 H 1 2.625 0.011 . 2 . . . A 18 TYR HB2 . 26008 1 134 . 1 1 18 18 TYR HB3 H 1 2.879 0.008 . 2 . . . A 18 TYR HB3 . 26008 1 135 . 1 1 18 18 TYR HD1 H 1 6.791 0.004 . 3 . . . A 18 TYR HD1 . 26008 1 136 . 1 1 18 18 TYR HD2 H 1 6.791 0.004 . 3 . . . A 18 TYR HD2 . 26008 1 137 . 1 1 18 18 TYR HE1 H 1 6.731 0.005 . 3 . . . A 18 TYR HE1 . 26008 1 138 . 1 1 18 18 TYR HE2 H 1 6.731 0.005 . 3 . . . A 18 TYR HE2 . 26008 1 139 . 1 1 19 19 PHE H H 1 9.317 0.006 . 1 . . . A 19 PHE H . 26008 1 140 . 1 1 19 19 PHE HA H 1 5.598 0.004 . 1 . . . A 19 PHE HA . 26008 1 141 . 1 1 19 19 PHE HB2 H 1 2.504 0.016 . 2 . . . A 19 PHE HB2 . 26008 1 142 . 1 1 19 19 PHE HB3 H 1 2.858 0.005 . 2 . . . A 19 PHE HB3 . 26008 1 143 . 1 1 19 19 PHE HD1 H 1 6.901 0.004 . 3 . . . A 19 PHE HD1 . 26008 1 144 . 1 1 19 19 PHE HD2 H 1 6.901 0.004 . 3 . . . A 19 PHE HD2 . 26008 1 145 . 1 1 19 19 PHE HE1 H 1 7.010 0.006 . 3 . . . A 19 PHE HE1 . 26008 1 146 . 1 1 19 19 PHE HE2 H 1 7.010 0.006 . 3 . . . A 19 PHE HE2 . 26008 1 147 . 1 1 19 19 PHE HZ H 1 7.308 0.001 . 1 . . . A 19 PHE HZ . 26008 1 148 . 1 1 20 20 ASN H H 1 8.184 0.004 . 1 . . . A 20 ASN H . 26008 1 149 . 1 1 20 20 ASN HA H 1 4.381 0.002 . 1 . . . A 20 ASN HA . 26008 1 150 . 1 1 20 20 ASN HB2 H 1 -0.715 0.003 . 2 . . . A 20 ASN HB2 . 26008 1 151 . 1 1 20 20 ASN HB3 H 1 1.978 0.009 . 2 . . . A 20 ASN HB3 . 26008 1 152 . 1 1 20 20 ASN HD21 H 1 6.579 0.002 . 2 . . . A 20 ASN HD21 . 26008 1 153 . 1 1 20 20 ASN HD22 H 1 4.119 0.008 . 2 . . . A 20 ASN HD22 . 26008 1 154 . 1 1 21 21 HIS H H 1 8.179 0.004 . 1 . . . A 21 HIS H . 26008 1 155 . 1 1 21 21 HIS HA H 1 4.129 0.002 . 1 . . . A 21 HIS HA . 26008 1 156 . 1 1 21 21 HIS HB2 H 1 3.084 0.007 . 2 . . . A 21 HIS HB2 . 26008 1 157 . 1 1 21 21 HIS HB3 H 1 3.342 0.009 . 2 . . . A 21 HIS HB3 . 26008 1 158 . 1 1 21 21 HIS HD2 H 1 7.076 0.003 . 1 . . . A 21 HIS HD2 . 26008 1 159 . 1 1 22 22 ILE H H 1 8.355 0.002 . 1 . . . A 22 ILE H . 26008 1 160 . 1 1 22 22 ILE HA H 1 3.833 0.001 . 1 . . . A 22 ILE HA . 26008 1 161 . 1 1 22 22 ILE HB H 1 1.988 0.005 . 1 . . . A 22 ILE HB . 26008 1 162 . 1 1 22 22 ILE HG12 H 1 0.960 0.008 . 1 . . . A 22 ILE HG12 . 26008 1 163 . 1 1 22 22 ILE HG13 H 1 1.255 0.003 . 1 . . . A 22 ILE HG13 . 26008 1 164 . 1 1 22 22 ILE HG21 H 1 0.772 0.011 . 1 . . . A 22 ILE HG21 . 26008 1 165 . 1 1 22 22 ILE HG22 H 1 0.772 0.011 . 1 . . . A 22 ILE HG22 . 26008 1 166 . 1 1 22 22 ILE HG23 H 1 0.772 0.011 . 1 . . . A 22 ILE HG23 . 26008 1 167 . 1 1 22 22 ILE HD11 H 1 0.718 0.005 . 1 . . . A 22 ILE HD11 . 26008 1 168 . 1 1 22 22 ILE HD12 H 1 0.718 0.005 . 1 . . . A 22 ILE HD12 . 26008 1 169 . 1 1 22 22 ILE HD13 H 1 0.718 0.005 . 1 . . . A 22 ILE HD13 . 26008 1 170 . 1 1 23 23 THR H H 1 7.362 0.005 . 1 . . . A 23 THR H . 26008 1 171 . 1 1 23 23 THR HA H 1 4.087 0.004 . 1 . . . A 23 THR HA . 26008 1 172 . 1 1 23 23 THR HB H 1 4.229 0.007 . 1 . . . A 23 THR HB . 26008 1 173 . 1 1 23 23 THR HG1 H 1 5.075 0.004 . 1 . . . A 23 THR HG1 . 26008 1 174 . 1 1 23 23 THR HG21 H 1 0.927 0.004 . 1 . . . A 23 THR HG21 . 26008 1 175 . 1 1 23 23 THR HG22 H 1 0.927 0.004 . 1 . . . A 23 THR HG22 . 26008 1 176 . 1 1 23 23 THR HG23 H 1 0.927 0.004 . 1 . . . A 23 THR HG23 . 26008 1 177 . 1 1 24 24 ASN H H 1 8.071 0.003 . 1 . . . A 24 ASN H . 26008 1 178 . 1 1 24 24 ASN HA H 1 4.113 0.007 . 1 . . . A 24 ASN HA . 26008 1 179 . 1 1 24 24 ASN HB2 H 1 2.928 0.005 . 2 . . . A 24 ASN HB2 . 26008 1 180 . 1 1 24 24 ASN HB3 H 1 3.133 0.013 . 2 . . . A 24 ASN HB3 . 26008 1 181 . 1 1 24 24 ASN HD21 H 1 7.488 0.001 . 2 . . . A 24 ASN HD21 . 26008 1 182 . 1 1 24 24 ASN HD22 H 1 6.882 0.000 . 2 . . . A 24 ASN HD22 . 26008 1 183 . 1 1 25 25 ALA H H 1 7.137 0.005 . 1 . . . A 25 ALA H . 26008 1 184 . 1 1 25 25 ALA HA H 1 4.427 0.004 . 1 . . . A 25 ALA HA . 26008 1 185 . 1 1 25 25 ALA HB1 H 1 1.246 0.005 . 1 . . . A 25 ALA HB1 . 26008 1 186 . 1 1 25 25 ALA HB2 H 1 1.246 0.005 . 1 . . . A 25 ALA HB2 . 26008 1 187 . 1 1 25 25 ALA HB3 H 1 1.246 0.005 . 1 . . . A 25 ALA HB3 . 26008 1 188 . 1 1 26 26 SER H H 1 8.399 0.002 . 1 . . . A 26 SER H . 26008 1 189 . 1 1 26 26 SER HA H 1 6.053 0.004 . 1 . . . A 26 SER HA . 26008 1 190 . 1 1 26 26 SER HB2 H 1 3.880 0.004 . 2 . . . A 26 SER HB2 . 26008 1 191 . 1 1 26 26 SER HB3 H 1 3.952 0.006 . 2 . . . A 26 SER HB3 . 26008 1 192 . 1 1 27 27 GLN H H 1 9.430 0.004 . 1 . . . A 27 GLN H . 26008 1 193 . 1 1 27 27 GLN HA H 1 4.937 0.001 . 1 . . . A 27 GLN HA . 26008 1 194 . 1 1 27 27 GLN HB2 H 1 2.213 0.003 . 2 . . . A 27 GLN HB2 . 26008 1 195 . 1 1 27 27 GLN HB3 H 1 2.213 0.003 . 2 . . . A 27 GLN HB3 . 26008 1 196 . 1 1 27 27 GLN HG2 H 1 2.557 0.007 . 2 . . . A 27 GLN HG2 . 26008 1 197 . 1 1 27 27 GLN HG3 H 1 2.557 0.007 . 2 . . . A 27 GLN HG3 . 26008 1 198 . 1 1 27 27 GLN HE21 H 1 6.728 0.007 . 2 . . . A 27 GLN HE21 . 26008 1 199 . 1 1 27 27 GLN HE22 H 1 7.462 0.000 . 2 . . . A 27 GLN HE22 . 26008 1 200 . 1 1 28 28 PHE H H 1 8.982 0.002 . 1 . . . A 28 PHE H . 26008 1 201 . 1 1 28 28 PHE HA H 1 4.837 0.004 . 1 . . . A 28 PHE HA . 26008 1 202 . 1 1 28 28 PHE HB2 H 1 3.008 0.005 . 2 . . . A 28 PHE HB2 . 26008 1 203 . 1 1 28 28 PHE HB3 H 1 3.456 0.009 . 2 . . . A 28 PHE HB3 . 26008 1 204 . 1 1 28 28 PHE HD1 H 1 7.691 0.003 . 3 . . . A 28 PHE HD1 . 26008 1 205 . 1 1 28 28 PHE HD2 H 1 7.691 0.003 . 3 . . . A 28 PHE HD2 . 26008 1 206 . 1 1 28 28 PHE HE1 H 1 7.414 0.033 . 3 . . . A 28 PHE HE1 . 26008 1 207 . 1 1 28 28 PHE HE2 H 1 7.414 0.033 . 3 . . . A 28 PHE HE2 . 26008 1 208 . 1 1 28 28 PHE HZ H 1 7.271 0.000 . 1 . . . A 28 PHE HZ . 26008 1 209 . 1 1 29 29 GLU H H 1 8.172 0.005 . 1 . . . A 29 GLU H . 26008 1 210 . 1 1 29 29 GLU HA H 1 4.312 0.002 . 1 . . . A 29 GLU HA . 26008 1 211 . 1 1 29 29 GLU HB2 H 1 1.826 0.005 . 2 . . . A 29 GLU HB2 . 26008 1 212 . 1 1 29 29 GLU HB3 H 1 1.888 0.005 . 2 . . . A 29 GLU HB3 . 26008 1 213 . 1 1 29 29 GLU HG2 H 1 2.240 0.013 . 2 . . . A 29 GLU HG2 . 26008 1 214 . 1 1 29 29 GLU HG3 H 1 2.304 0.000 . 2 . . . A 29 GLU HG3 . 26008 1 215 . 1 1 30 30 ARG H H 1 8.601 0.004 . 1 . . . A 30 ARG H . 26008 1 216 . 1 1 30 30 ARG HA H 1 2.661 0.004 . 1 . . . A 30 ARG HA . 26008 1 217 . 1 1 30 30 ARG HB2 H 1 1.372 0.004 . 2 . . . A 30 ARG HB2 . 26008 1 218 . 1 1 30 30 ARG HB3 H 1 1.372 0.004 . 2 . . . A 30 ARG HB3 . 26008 1 219 . 1 1 30 30 ARG HG2 H 1 0.928 0.006 . 2 . . . A 30 ARG HG2 . 26008 1 220 . 1 1 30 30 ARG HG3 H 1 1.186 0.005 . 2 . . . A 30 ARG HG3 . 26008 1 221 . 1 1 30 30 ARG HD2 H 1 2.996 0.011 . 2 . . . A 30 ARG HD2 . 26008 1 222 . 1 1 30 30 ARG HD3 H 1 2.996 0.011 . 2 . . . A 30 ARG HD3 . 26008 1 223 . 1 1 30 30 ARG HE H 1 7.463 0.001 . 1 . . . A 30 ARG HE . 26008 1 224 . 1 1 31 31 PRO HA H 1 3.864 0.003 . 1 . . . A 31 PRO HA . 26008 1 225 . 1 1 31 31 PRO HB2 H 1 0.697 0.011 . 2 . . . A 31 PRO HB2 . 26008 1 226 . 1 1 31 31 PRO HB3 H 1 0.801 0.005 . 2 . . . A 31 PRO HB3 . 26008 1 227 . 1 1 31 31 PRO HG2 H 1 -0.078 0.009 . 2 . . . A 31 PRO HG2 . 26008 1 228 . 1 1 31 31 PRO HG3 H 1 0.531 0.007 . 2 . . . A 31 PRO HG3 . 26008 1 229 . 1 1 31 31 PRO HD2 H 1 2.225 0.006 . 2 . . . A 31 PRO HD2 . 26008 1 230 . 1 1 31 31 PRO HD3 H 1 2.443 0.006 . 2 . . . A 31 PRO HD3 . 26008 1 231 . 1 1 32 32 SER H H 1 8.246 0.003 . 1 . . . A 32 SER H . 26008 1 232 . 1 1 32 32 SER HA H 1 4.279 0.006 . 1 . . . A 32 SER HA . 26008 1 233 . 1 1 32 32 SER HB2 H 1 3.713 0.004 . 2 . . . A 32 SER HB2 . 26008 1 234 . 1 1 32 32 SER HB3 H 1 3.777 0.001 . 2 . . . A 32 SER HB3 . 26008 1 235 . 1 1 33 33 GLY H H 1 7.980 0.004 . 1 . . . A 33 GLY H . 26008 1 236 . 1 1 33 33 GLY HA2 H 1 3.707 0.000 . 2 . . . A 33 GLY HA2 . 26008 1 237 . 1 1 33 33 GLY HA3 H 1 3.781 0.000 . 2 . . . A 33 GLY HA3 . 26008 1 stop_ save_