data_19292 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19292 _Entry.Title ; NMR solution structure of Pin1 WW domain mutant 5-1g ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-07 _Entry.Accession_date 2013-06-07 _Entry.Last_release_date 2013-06-11 _Entry.Original_release_date 2013-06-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 Sebastian Enck . . . . 19292 2 Wentao Chen . . . . 19292 3 Joshua Price . L. . . 19292 4 Evan Powers . T. . . 19292 5 Chi-Huey Wong . . . . 19292 6 H. Dyson . Jane . . 19292 7 Jeffery Kelly . W. . . 19292 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' . 19292 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CH-pi interaction' . 19292 'Enhanced Aromatic Sequon' . 19292 N-glycosylation . 19292 'WW domain' . 19292 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19292 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 243 19292 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 1 . . 2013-06-24 . original BMRB . 19292 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19291 'Pin1 WW domain mutant 5-1' 19292 BMRB 19295 'Pin1 WW domain variant 6-1' 19292 BMRB 19296 'Pin1 WW domain mutant 6-1g' 19292 PDB 2M9F 'BMRB Entry Tracking System' 19292 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 19292 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; The Structural and Energetic Basis of Carbohydrate-Aromatic Packing Interactions in Proteins ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Wentao Chen . . . . 19292 1 2 Sebastian Enck . . . . 19292 1 3 Joshua Price . L. . . 19292 1 4 David Powers . L. . . 19292 1 5 Evan Powers . T. . . 19292 1 6 Chi-Huey Wong . . . . 19292 1 7 H. Dyson . Jane . . 19292 1 8 Jeffery Kelly . W. . . 19292 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19292 _Assembly.ID 1 _Assembly.Name 'Pin1 WW domain mutant 5-1g' _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 'Pin1 WW domain mutant 5-1g' 1 $entity_1 A . yes native no no . . . 19292 1 2 'SUGAR (N-ACETYL-D-GLUCOSAMINE)' 2 $entity_NAG B . no native no no . . . 19292 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 19292 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Pin_WW_Domain_Peptide _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 no _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 3849.351 _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 . 19292 1 2 2 LEU . 19292 1 3 3 PRO . 19292 1 4 4 PRO . 19292 1 5 5 GLY . 19292 1 6 6 TRP . 19292 1 7 7 GLU . 19292 1 8 8 LYS . 19292 1 9 9 ARG . 19292 1 10 10 MET . 19292 1 11 11 PHE . 19292 1 12 12 ALA . 19292 1 13 13 ASN . 19292 1 14 14 GLY . 19292 1 15 15 THR . 19292 1 16 16 VAL . 19292 1 17 17 TYR . 19292 1 18 18 TYR . 19292 1 19 19 PHE . 19292 1 20 20 ASN . 19292 1 21 21 HIS . 19292 1 22 22 ILE . 19292 1 23 23 THR . 19292 1 24 24 ASN . 19292 1 25 25 ALA . 19292 1 26 26 SER . 19292 1 27 27 GLN . 19292 1 28 28 PHE . 19292 1 29 29 GLU . 19292 1 30 30 ARG . 19292 1 31 31 PRO . 19292 1 32 32 SER . 19292 1 33 33 GLY . 19292 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 19292 1 . LEU 2 2 19292 1 . PRO 3 3 19292 1 . PRO 4 4 19292 1 . GLY 5 5 19292 1 . TRP 6 6 19292 1 . GLU 7 7 19292 1 . LYS 8 8 19292 1 . ARG 9 9 19292 1 . MET 10 10 19292 1 . PHE 11 11 19292 1 . ALA 12 12 19292 1 . ASN 13 13 19292 1 . GLY 14 14 19292 1 . THR 15 15 19292 1 . VAL 16 16 19292 1 . TYR 17 17 19292 1 . TYR 18 18 19292 1 . PHE 19 19 19292 1 . ASN 20 20 19292 1 . HIS 21 21 19292 1 . ILE 22 22 19292 1 . THR 23 23 19292 1 . ASN 24 24 19292 1 . ALA 25 25 19292 1 . SER 26 26 19292 1 . GLN 27 27 19292 1 . PHE 28 28 19292 1 . GLU 29 29 19292 1 . ARG 30 30 19292 1 . PRO 31 31 19292 1 . SER 32 32 19292 1 . GLY 33 33 19292 1 stop_ save_ save_entity_NAG _Entity.Sf_category entity _Entity.Sf_framecode entity_NAG _Entity.Entry_ID 19292 _Entity.ID 2 _Entity.BMRB_code NAG _Entity.Name N-ACETYL-D-GLUCOSAMINE _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 NAG _Entity.Nonpolymer_comp_label $chem_comp_NAG _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 221.208 _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 N-ACETYL-D-GLUCOSAMINE BMRB 19292 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-ACETYL-D-GLUCOSAMINE BMRB 19292 2 NAG 'Three letter code' 19292 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 NAG $chem_comp_NAG 19292 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 NAG C1 19292 2 2 1 NAG C2 19292 2 3 1 NAG C3 19292 2 4 1 NAG C4 19292 2 5 1 NAG C5 19292 2 6 1 NAG C6 19292 2 7 1 NAG C7 19292 2 8 1 NAG C8 19292 2 9 1 NAG H1 19292 2 10 1 NAG H2 19292 2 11 1 NAG H3 19292 2 12 1 NAG H4 19292 2 13 1 NAG H5 19292 2 14 1 NAG H61 19292 2 15 1 NAG H62 19292 2 16 1 NAG H81 19292 2 17 1 NAG H82 19292 2 18 1 NAG H83 19292 2 19 1 NAG HN2 19292 2 20 1 NAG HO1 19292 2 21 1 NAG HO3 19292 2 22 1 NAG HO4 19292 2 23 1 NAG HO6 19292 2 24 1 NAG N2 19292 2 25 1 NAG O1 19292 2 26 1 NAG O3 19292 2 27 1 NAG O4 19292 2 28 1 NAG O5 19292 2 29 1 NAG O6 19292 2 30 1 NAG O7 19292 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 19292 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 19292 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 19292 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 19292 1 2 2 $entity_NAG . 'chemical synthesis' . . . . . . . . . . . . . . . . 19292 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 19292 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code NAG _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-27 _Chem_comp.Modified_date 2012-11-27 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 15 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _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 8PCH _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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.6 19292 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19292 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 19292 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 19292 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 19292 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 19292 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 19292 NAG 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 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 19292 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19292 NAG 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 . . R 0 . . . 1 no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 19292 NAG C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 19292 NAG C3 C3 C3 C3 . C . . R 0 . . . 1 no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 19292 NAG C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 19292 NAG C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 19292 NAG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 19292 NAG C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 19292 NAG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 19292 NAG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 19292 NAG O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 19292 NAG O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 19292 NAG O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 19292 NAG O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 19292 NAG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 19292 NAG O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 19292 NAG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.477 . 28.257 . 26.481 . 0.133 1.040 -1.509 16 . 19292 NAG H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 5.888 . 29.146 . 27.803 . 0.879 -0.163 1.197 17 . 19292 NAG H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.729 . 29.321 . 28.892 . -0.174 -1.478 -1.350 18 . 19292 NAG H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 6.544 . 27.403 . 29.831 . -1.483 -1.091 1.382 19 . 19292 NAG H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 8.971 . 26.674 . 28.128 . -2.123 0.154 -1.332 20 . 19292 NAG H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 7.816 . 24.492 . 27.961 . -4.088 -0.333 0.157 21 . 19292 NAG H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 8.232 . 24.910 . 29.657 . -3.320 0.645 1.431 22 . 19292 NAG H81 H81 H81 H81 . H . . N 0 . . . 1 no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 19292 NAG H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 19292 NAG H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 19292 NAG HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 19292 NAG HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no yes . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 19292 NAG HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 19292 NAG HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no yes . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 19292 NAG HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 19292 NAG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 19292 NAG 2 . SING C1 O1 no N 2 . 19292 NAG 3 . SING C1 O5 no N 3 . 19292 NAG 4 . SING C1 H1 no N 4 . 19292 NAG 5 . SING C2 C3 no N 5 . 19292 NAG 6 . SING C2 N2 no N 6 . 19292 NAG 7 . SING C2 H2 no N 7 . 19292 NAG 8 . SING C3 C4 no N 8 . 19292 NAG 9 . SING C3 O3 no N 9 . 19292 NAG 10 . SING C3 H3 no N 10 . 19292 NAG 11 . SING C4 C5 no N 11 . 19292 NAG 12 . SING C4 O4 no N 12 . 19292 NAG 13 . SING C4 H4 no N 13 . 19292 NAG 14 . SING C5 C6 no N 14 . 19292 NAG 15 . SING C5 O5 no N 15 . 19292 NAG 16 . SING C5 H5 no N 16 . 19292 NAG 17 . SING C6 O6 no N 17 . 19292 NAG 18 . SING C6 H61 no N 18 . 19292 NAG 19 . SING C6 H62 no N 19 . 19292 NAG 20 . SING C7 C8 no N 20 . 19292 NAG 21 . SING C7 N2 no N 21 . 19292 NAG 22 . DOUB C7 O7 no N 22 . 19292 NAG 23 . SING C8 H81 no N 23 . 19292 NAG 24 . SING C8 H82 no N 24 . 19292 NAG 25 . SING C8 H83 no N 25 . 19292 NAG 26 . SING N2 HN2 no N 26 . 19292 NAG 27 . SING O1 HO1 no N 27 . 19292 NAG 28 . SING O3 HO3 no N 28 . 19292 NAG 29 . SING O4 HO4 no N 29 . 19292 NAG 30 . SING O6 HO6 no N 30 . 19292 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19292 _Sample.ID 1 _Sample.Name . _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 $entity_1 . . 500 . . uM . . . . 19292 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19292 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19292 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19292 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 19292 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.08 . M 19292 1 pH 6.5 . pH 19292 1 pressure 1 . atm 19292 1 temperature 285 . K 19292 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19292 _Software.ID 1 _Software.Type . _Software.Name AMBER _Software.Version . _Software.DOI . _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' . . 19292 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure solution' 19292 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19292 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19292 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 19292 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker DRX . 600 . . . 19292 1 2 spectrometer_2 Bruker DRX . 750 . . . 19292 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 19292 _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 . . . . . . . . . . . . . . . . . . . . . 19292 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19292 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19292 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 19292 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 19292 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 19292 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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' . . . 19292 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 LYS HA H 1 4.056 0.005 . 1 . . . . A 1 LYS HA . 19292 1 2 . 1 1 1 1 LYS HB2 H 1 1.912 0.005 . 2 . . . . A 1 LYS HB2 . 19292 1 3 . 1 1 1 1 LYS HB3 H 1 1.912 0.005 . 2 . . . . A 1 LYS HB3 . 19292 1 4 . 1 1 1 1 LYS HG2 H 1 1.468 0.005 . 2 . . . . A 1 LYS HG2 . 19292 1 5 . 1 1 1 1 LYS HG3 H 1 1.514 0.005 . 2 . . . . A 1 LYS HG3 . 19292 1 6 . 1 1 1 1 LYS HD2 H 1 1.728 0.005 . 2 . . . . A 1 LYS HD2 . 19292 1 7 . 1 1 1 1 LYS HD3 H 1 1.728 0.005 . 2 . . . . A 1 LYS HD3 . 19292 1 8 . 1 1 1 1 LYS HE2 H 1 3.040 0.005 . 2 . . . . A 1 LYS HE2 . 19292 1 9 . 1 1 1 1 LYS HE3 H 1 3.040 0.005 . 2 . . . . A 1 LYS HE3 . 19292 1 10 . 1 1 2 2 LEU HA H 1 4.613 0.005 . 1 . . . . A 2 LEU HA . 19292 1 11 . 1 1 2 2 LEU HB2 H 1 1.425 0.005 . 2 . . . . A 2 LEU HB2 . 19292 1 12 . 1 1 2 2 LEU HB3 H 1 1.815 0.005 . 2 . . . . A 2 LEU HB3 . 19292 1 13 . 1 1 2 2 LEU HG H 1 1.903 0.005 . 1 . . . . A 2 LEU HG . 19292 1 14 . 1 1 2 2 LEU HD11 H 1 0.807 0.005 . 2 . . . . A 2 LEU HD11 . 19292 1 15 . 1 1 2 2 LEU HD12 H 1 0.807 0.005 . 2 . . . . A 2 LEU HD12 . 19292 1 16 . 1 1 2 2 LEU HD13 H 1 0.807 0.005 . 2 . . . . A 2 LEU HD13 . 19292 1 17 . 1 1 2 2 LEU HD21 H 1 1.075 0.005 . 2 . . . . A 2 LEU HD21 . 19292 1 18 . 1 1 2 2 LEU HD22 H 1 1.075 0.005 . 2 . . . . A 2 LEU HD22 . 19292 1 19 . 1 1 2 2 LEU HD23 H 1 1.075 0.005 . 2 . . . . A 2 LEU HD23 . 19292 1 20 . 1 1 3 3 PRO HA H 1 4.844 0.005 . 1 . . . . A 3 PRO HA . 19292 1 21 . 1 1 3 3 PRO HB2 H 1 1.634 0.005 . 2 . . . . A 3 PRO HB2 . 19292 1 22 . 1 1 3 3 PRO HB3 H 1 2.601 0.005 . 2 . . . . A 3 PRO HB3 . 19292 1 23 . 1 1 3 3 PRO HG2 H 1 1.777 0.005 . 2 . . . . A 3 PRO HG2 . 19292 1 24 . 1 1 3 3 PRO HG3 H 1 1.998 0.005 . 2 . . . . A 3 PRO HG3 . 19292 1 25 . 1 1 3 3 PRO HD2 H 1 3.029 0.005 . 2 . . . . A 3 PRO HD2 . 19292 1 26 . 1 1 3 3 PRO HD3 H 1 3.698 0.005 . 2 . . . . A 3 PRO HD3 . 19292 1 27 . 1 1 4 4 PRO HA H 1 4.330 0.005 . 1 . . . . A 4 PRO HA . 19292 1 28 . 1 1 4 4 PRO HB2 H 1 1.875 0.005 . 2 . . . . A 4 PRO HB2 . 19292 1 29 . 1 1 4 4 PRO HB3 H 1 2.349 0.005 . 2 . . . . A 4 PRO HB3 . 19292 1 30 . 1 1 4 4 PRO HG2 H 1 2.070 0.005 . 2 . . . . A 4 PRO HG2 . 19292 1 31 . 1 1 4 4 PRO HG3 H 1 2.164 0.005 . 2 . . . . A 4 PRO HG3 . 19292 1 32 . 1 1 4 4 PRO HD2 H 1 3.644 0.005 . 2 . . . . A 4 PRO HD2 . 19292 1 33 . 1 1 4 4 PRO HD3 H 1 3.927 0.005 . 2 . . . . A 4 PRO HD3 . 19292 1 34 . 1 1 5 5 GLY H H 1 8.821 0.005 . 1 . . . . A 5 GLY H . 19292 1 35 . 1 1 5 5 GLY HA2 H 1 3.243 0.005 . 2 . . . . A 5 GLY HA2 . 19292 1 36 . 1 1 5 5 GLY HA3 H 1 4.020 0.005 . 2 . . . . A 5 GLY HA3 . 19292 1 37 . 1 1 6 6 TRP H H 1 7.389 0.005 . 1 . . . . A 6 TRP H . 19292 1 38 . 1 1 6 6 TRP HA H 1 5.184 0.005 . 1 . . . . A 6 TRP HA . 19292 1 39 . 1 1 6 6 TRP HB2 H 1 2.944 0.005 . 2 . . . . A 6 TRP HB2 . 19292 1 40 . 1 1 6 6 TRP HB3 H 1 3.245 0.005 . 2 . . . . A 6 TRP HB3 . 19292 1 41 . 1 1 6 6 TRP HD1 H 1 6.940 0.005 . 1 . . . . A 6 TRP HD1 . 19292 1 42 . 1 1 6 6 TRP HE1 H 1 10.625 0.005 . 1 . . . . A 6 TRP HE1 . 19292 1 43 . 1 1 6 6 TRP HE3 H 1 7.369 0.005 . 1 . . . . A 6 TRP HE3 . 19292 1 44 . 1 1 6 6 TRP HZ2 H 1 7.443 0.005 . 1 . . . . A 6 TRP HZ2 . 19292 1 45 . 1 1 6 6 TRP HZ3 H 1 6.924 0.005 . 1 . . . . A 6 TRP HZ3 . 19292 1 46 . 1 1 6 6 TRP HH2 H 1 6.999 0.005 . 1 . . . . A 6 TRP HH2 . 19292 1 47 . 1 1 7 7 GLU H H 1 9.767 0.005 . 1 . . . . A 7 GLU H . 19292 1 48 . 1 1 7 7 GLU HA H 1 4.799 0.005 . 1 . . . . A 7 GLU HA . 19292 1 49 . 1 1 7 7 GLU HB2 H 1 2.205 0.005 . 2 . . . . A 7 GLU HB2 . 19292 1 50 . 1 1 7 7 GLU HB3 H 1 2.314 0.005 . 2 . . . . A 7 GLU HB3 . 19292 1 51 . 1 1 7 7 GLU HG2 H 1 2.322 0.005 . 2 . . . . A 7 GLU HG2 . 19292 1 52 . 1 1 7 7 GLU HG3 H 1 2.488 0.005 . 2 . . . . A 7 GLU HG3 . 19292 1 53 . 1 1 8 8 LYS H H 1 8.990 0.005 . 1 . . . . A 8 LYS H . 19292 1 54 . 1 1 8 8 LYS HA H 1 4.284 0.005 . 1 . . . . A 8 LYS HA . 19292 1 55 . 1 1 8 8 LYS HB2 H 1 1.638 0.005 . 2 . . . . A 8 LYS HB2 . 19292 1 56 . 1 1 8 8 LYS HB3 H 1 1.777 0.005 . 2 . . . . A 8 LYS HB3 . 19292 1 57 . 1 1 8 8 LYS HG2 H 1 0.959 0.005 . 2 . . . . A 8 LYS HG2 . 19292 1 58 . 1 1 8 8 LYS HG3 H 1 1.055 0.005 . 2 . . . . A 8 LYS HG3 . 19292 1 59 . 1 1 8 8 LYS HD2 H 1 1.670 0.005 . 2 . . . . A 8 LYS HD2 . 19292 1 60 . 1 1 8 8 LYS HD3 H 1 1.729 0.005 . 2 . . . . A 8 LYS HD3 . 19292 1 61 . 1 1 8 8 LYS HE2 H 1 2.915 0.005 . 2 . . . . A 8 LYS HE2 . 19292 1 62 . 1 1 8 8 LYS HE3 H 1 2.915 0.005 . 2 . . . . A 8 LYS HE3 . 19292 1 63 . 1 1 9 9 ARG H H 1 8.830 0.005 . 1 . . . . A 9 ARG H . 19292 1 64 . 1 1 9 9 ARG HA H 1 4.364 0.005 . 1 . . . . A 9 ARG HA . 19292 1 65 . 1 1 9 9 ARG HB2 H 1 -0.139 0.005 . 2 . . . . A 9 ARG HB2 . 19292 1 66 . 1 1 9 9 ARG HB3 H 1 -0.139 0.005 . 2 . . . . A 9 ARG HB3 . 19292 1 67 . 1 1 9 9 ARG HG2 H 1 1.158 0.005 . 2 . . . . A 9 ARG HG2 . 19292 1 68 . 1 1 9 9 ARG HG3 H 1 1.314 0.005 . 2 . . . . A 9 ARG HG3 . 19292 1 69 . 1 1 9 9 ARG HD2 H 1 2.504 0.005 . 2 . . . . A 9 ARG HD2 . 19292 1 70 . 1 1 9 9 ARG HD3 H 1 2.778 0.005 . 2 . . . . A 9 ARG HD3 . 19292 1 71 . 1 1 9 9 ARG HE H 1 6.950 0.005 . 1 . . . . A 9 ARG HE . 19292 1 72 . 1 1 10 10 MET H H 1 8.066 0.005 . 1 . . . . A 10 MET H . 19292 1 73 . 1 1 10 10 MET HA H 1 5.072 0.005 . 1 . . . . A 10 MET HA . 19292 1 74 . 1 1 10 10 MET HB2 H 1 1.791 0.005 . 2 . . . . A 10 MET HB2 . 19292 1 75 . 1 1 10 10 MET HB3 H 1 1.909 0.005 . 2 . . . . A 10 MET HB3 . 19292 1 76 . 1 1 10 10 MET HG2 H 1 2.234 0.005 . 2 . . . . A 10 MET HG2 . 19292 1 77 . 1 1 10 10 MET HG3 H 1 2.336 0.005 . 2 . . . . A 10 MET HG3 . 19292 1 78 . 1 1 10 10 MET HE1 H 1 2.032 0.005 . 1 . . . . A 10 MET HE1 . 19292 1 79 . 1 1 10 10 MET HE2 H 1 2.032 0.005 . 1 . . . . A 10 MET HE2 . 19292 1 80 . 1 1 10 10 MET HE3 H 1 2.032 0.005 . 1 . . . . A 10 MET HE3 . 19292 1 81 . 1 1 11 11 PHE H H 1 9.054 0.005 . 1 . . . . A 11 PHE H . 19292 1 82 . 1 1 11 11 PHE HA H 1 4.860 0.005 . 1 . . . . A 11 PHE HA . 19292 1 83 . 1 1 11 11 PHE HB2 H 1 3.148 0.005 . 2 . . . . A 11 PHE HB2 . 19292 1 84 . 1 1 11 11 PHE HB3 H 1 3.577 0.005 . 2 . . . . A 11 PHE HB3 . 19292 1 85 . 1 1 11 11 PHE HD1 H 1 7.290 0.005 . 3 . . . . A 11 PHE HD1 . 19292 1 86 . 1 1 11 11 PHE HD2 H 1 7.290 0.005 . 3 . . . . A 11 PHE HD2 . 19292 1 87 . 1 1 11 11 PHE HE1 H 1 6.918 0.005 . 3 . . . . A 11 PHE HE1 . 19292 1 88 . 1 1 11 11 PHE HE2 H 1 6.918 0.005 . 3 . . . . A 11 PHE HE2 . 19292 1 89 . 1 1 11 11 PHE HZ H 1 6.482 0.005 . 1 . . . . A 11 PHE HZ . 19292 1 90 . 1 1 12 12 ALA H H 1 9.244 0.005 . 1 . . . . A 12 ALA H . 19292 1 91 . 1 1 12 12 ALA HA H 1 4.170 0.005 . 1 . . . . A 12 ALA HA . 19292 1 92 . 1 1 12 12 ALA HB1 H 1 1.508 0.005 . 1 . . . . A 12 ALA HB1 . 19292 1 93 . 1 1 12 12 ALA HB2 H 1 1.508 0.005 . 1 . . . . A 12 ALA HB2 . 19292 1 94 . 1 1 12 12 ALA HB3 H 1 1.508 0.005 . 1 . . . . A 12 ALA HB3 . 19292 1 95 . 1 1 13 13 ASN H H 1 7.710 0.005 . 1 . . . . A 13 ASN H . 19292 1 96 . 1 1 13 13 ASN HA H 1 4.550 0.005 . 1 . . . . A 13 ASN HA . 19292 1 97 . 1 1 13 13 ASN HB2 H 1 2.829 0.005 . 2 . . . . A 13 ASN HB2 . 19292 1 98 . 1 1 13 13 ASN HB3 H 1 3.319 0.005 . 2 . . . . A 13 ASN HB3 . 19292 1 99 . 1 1 13 13 ASN HD21 H 1 8.875 0.005 . 1 . . . . A 13 ASN HD21 . 19292 1 100 . 1 1 13 13 ASN HD22 H 1 8.875 0.005 . 1 . . . . A 13 ASN HD2 . 19292 1 101 . 1 1 14 14 GLY H H 1 8.469 0.005 . 1 . . . . A 14 GLY H . 19292 1 102 . 1 1 14 14 GLY HA2 H 1 3.909 0.005 . 2 . . . . A 14 GLY HA2 . 19292 1 103 . 1 1 14 14 GLY HA3 H 1 4.436 0.005 . 2 . . . . A 14 GLY HA3 . 19292 1 104 . 1 1 15 15 THR H H 1 8.072 0.005 . 1 . . . . A 15 THR H . 19292 1 105 . 1 1 15 15 THR HA H 1 4.377 0.005 . 1 . . . . A 15 THR HA . 19292 1 106 . 1 1 15 15 THR HB H 1 4.506 0.005 . 1 . . . . A 15 THR HB . 19292 1 107 . 1 1 15 15 THR HG21 H 1 1.632 0.005 . 1 . . . . A 15 THR HG21 . 19292 1 108 . 1 1 15 15 THR HG22 H 1 1.632 0.005 . 1 . . . . A 15 THR HG22 . 19292 1 109 . 1 1 15 15 THR HG23 H 1 1.632 0.005 . 1 . . . . A 15 THR HG23 . 19292 1 110 . 1 1 16 16 VAL H H 1 8.753 0.005 . 1 . . . . A 16 VAL H . 19292 1 111 . 1 1 16 16 VAL HA H 1 4.573 0.005 . 1 . . . . A 16 VAL HA . 19292 1 112 . 1 1 16 16 VAL HB H 1 2.020 0.005 . 1 . . . . A 16 VAL HB . 19292 1 113 . 1 1 16 16 VAL HG11 H 1 0.813 0.005 . 2 . . . . A 16 VAL HG11 . 19292 1 114 . 1 1 16 16 VAL HG12 H 1 0.813 0.005 . 2 . . . . A 16 VAL HG12 . 19292 1 115 . 1 1 16 16 VAL HG13 H 1 0.813 0.005 . 2 . . . . A 16 VAL HG13 . 19292 1 116 . 1 1 16 16 VAL HG21 H 1 1.099 0.005 . 2 . . . . A 16 VAL HG21 . 19292 1 117 . 1 1 16 16 VAL HG22 H 1 1.099 0.005 . 2 . . . . A 16 VAL HG22 . 19292 1 118 . 1 1 16 16 VAL HG23 H 1 1.099 0.005 . 2 . . . . A 16 VAL HG23 . 19292 1 119 . 1 1 17 17 TYR H H 1 8.526 0.005 . 1 . . . . A 17 TYR H . 19292 1 120 . 1 1 17 17 TYR HA H 1 4.844 0.005 . 1 . . . . A 17 TYR HA . 19292 1 121 . 1 1 17 17 TYR HB2 H 1 2.572 0.005 . 2 . . . . A 17 TYR HB2 . 19292 1 122 . 1 1 17 17 TYR HB3 H 1 2.875 0.005 . 2 . . . . A 17 TYR HB3 . 19292 1 123 . 1 1 17 17 TYR HD1 H 1 6.443 0.005 . 3 . . . . A 17 TYR HD1 . 19292 1 124 . 1 1 17 17 TYR HD2 H 1 6.443 0.005 . 3 . . . . A 17 TYR HD2 . 19292 1 125 . 1 1 17 17 TYR HE1 H 1 5.769 0.005 . 3 . . . . A 17 TYR HE1 . 19292 1 126 . 1 1 17 17 TYR HE2 H 1 5.769 0.005 . 3 . . . . A 17 TYR HE2 . 19292 1 127 . 1 1 18 18 TYR H H 1 9.116 0.005 . 1 . . . . A 18 TYR H . 19292 1 128 . 1 1 18 18 TYR HA H 1 5.223 0.005 . 1 . . . . A 18 TYR HA . 19292 1 129 . 1 1 18 18 TYR HB2 H 1 2.637 0.005 . 2 . . . . A 18 TYR HB2 . 19292 1 130 . 1 1 18 18 TYR HB3 H 1 2.895 0.005 . 2 . . . . A 18 TYR HB3 . 19292 1 131 . 1 1 18 18 TYR HD1 H 1 6.793 0.005 . 3 . . . . A 18 TYR HD1 . 19292 1 132 . 1 1 18 18 TYR HD2 H 1 6.793 0.005 . 3 . . . . A 18 TYR HD2 . 19292 1 133 . 1 1 18 18 TYR HE1 H 1 6.736 0.005 . 3 . . . . A 18 TYR HE1 . 19292 1 134 . 1 1 18 18 TYR HE2 H 1 6.736 0.005 . 3 . . . . A 18 TYR HE2 . 19292 1 135 . 1 1 19 19 PHE H H 1 9.319 0.005 . 1 . . . . A 19 PHE H . 19292 1 136 . 1 1 19 19 PHE HA H 1 5.592 0.005 . 1 . . . . A 19 PHE HA . 19292 1 137 . 1 1 19 19 PHE HB2 H 1 2.496 0.005 . 2 . . . . A 19 PHE HB2 . 19292 1 138 . 1 1 19 19 PHE HB3 H 1 2.840 0.005 . 2 . . . . A 19 PHE HB3 . 19292 1 139 . 1 1 19 19 PHE HD1 H 1 6.899 0.005 . 3 . . . . A 19 PHE HD1 . 19292 1 140 . 1 1 19 19 PHE HD2 H 1 6.899 0.005 . 3 . . . . A 19 PHE HD2 . 19292 1 141 . 1 1 19 19 PHE HE1 H 1 7.010 0.005 . 3 . . . . A 19 PHE HE1 . 19292 1 142 . 1 1 19 19 PHE HE2 H 1 7.010 0.005 . 3 . . . . A 19 PHE HE2 . 19292 1 143 . 1 1 19 19 PHE HZ H 1 7.295 0.005 . 1 . . . . A 19 PHE HZ . 19292 1 144 . 1 1 20 20 ASN H H 1 8.181 0.005 . 1 . . . . A 20 ASN H . 19292 1 145 . 1 1 20 20 ASN HA H 1 4.398 0.005 . 1 . . . . A 20 ASN HA . 19292 1 146 . 1 1 20 20 ASN HB2 H 1 -0.720 0.005 . 2 . . . . A 20 ASN HB2 . 19292 1 147 . 1 1 20 20 ASN HB3 H 1 1.971 0.005 . 2 . . . . A 20 ASN HB3 . 19292 1 148 . 1 1 20 20 ASN HD21 H 1 6.577 0.005 . 2 . . . . A 20 ASN HD21 . 19292 1 149 . 1 1 20 20 ASN HD22 H 1 4.120 0.005 . 2 . . . . A 20 ASN HD22 . 19292 1 150 . 1 1 21 21 HIS H H 1 8.183 0.005 . 1 . . . . A 21 HIS H . 19292 1 151 . 1 1 21 21 HIS HA H 1 4.144 0.005 . 1 . . . . A 21 HIS HA . 19292 1 152 . 1 1 21 21 HIS HB2 H 1 3.097 0.005 . 2 . . . . A 21 HIS HB2 . 19292 1 153 . 1 1 21 21 HIS HB3 H 1 3.354 0.005 . 2 . . . . A 21 HIS HB3 . 19292 1 154 . 1 1 21 21 HIS HD2 H 1 7.077 0.005 . 1 . . . . A 21 HIS HD2 . 19292 1 155 . 1 1 21 21 HIS HE1 H 1 8.132 0.005 . 1 . . . . A 21 HIS HE1 . 19292 1 156 . 1 1 22 22 ILE H H 1 8.356 0.005 . 1 . . . . A 22 ILE H . 19292 1 157 . 1 1 22 22 ILE HA H 1 3.845 0.005 . 1 . . . . A 22 ILE HA . 19292 1 158 . 1 1 22 22 ILE HB H 1 1.989 0.005 . 1 . . . . A 22 ILE HB . 19292 1 159 . 1 1 22 22 ILE HG12 H 1 0.969 0.005 . 2 . . . . A 22 ILE HG12 . 19292 1 160 . 1 1 22 22 ILE HG13 H 1 1.269 0.005 . 2 . . . . A 22 ILE HG13 . 19292 1 161 . 1 1 22 22 ILE HG21 H 1 0.781 0.005 . 2 . . . . A 22 ILE HG21 . 19292 1 162 . 1 1 22 22 ILE HG22 H 1 0.781 0.005 . 2 . . . . A 22 ILE HG22 . 19292 1 163 . 1 1 22 22 ILE HG23 H 1 0.781 0.005 . 2 . . . . A 22 ILE HG23 . 19292 1 164 . 1 1 22 22 ILE HD11 H 1 0.724 0.005 . 1 . . . . A 22 ILE HD11 . 19292 1 165 . 1 1 22 22 ILE HD12 H 1 0.724 0.005 . 1 . . . . A 22 ILE HD12 . 19292 1 166 . 1 1 22 22 ILE HD13 H 1 0.724 0.005 . 1 . . . . A 22 ILE HD13 . 19292 1 167 . 1 1 23 23 THR H H 1 7.365 0.005 . 1 . . . . A 23 THR H . 19292 1 168 . 1 1 23 23 THR HA H 1 4.082 0.005 . 1 . . . . A 23 THR HA . 19292 1 169 . 1 1 23 23 THR HB H 1 4.233 0.005 . 1 . . . . A 23 THR HB . 19292 1 170 . 1 1 23 23 THR HG1 H 1 5.088 0.005 . 1 . . . . A 23 THR HG1 . 19292 1 171 . 1 1 23 23 THR HG21 H 1 0.930 0.005 . 1 . . . . A 23 THR HG21 . 19292 1 172 . 1 1 23 23 THR HG22 H 1 0.930 0.005 . 1 . . . . A 23 THR HG22 . 19292 1 173 . 1 1 23 23 THR HG23 H 1 0.930 0.005 . 1 . . . . A 23 THR HG23 . 19292 1 174 . 1 1 24 24 ASN H H 1 8.066 0.005 . 1 . . . . A 24 ASN H . 19292 1 175 . 1 1 24 24 ASN HA H 1 4.112 0.005 . 1 . . . . A 24 ASN HA . 19292 1 176 . 1 1 24 24 ASN HB2 H 1 2.927 0.005 . 2 . . . . A 24 ASN HB2 . 19292 1 177 . 1 1 24 24 ASN HB3 H 1 3.126 0.005 . 2 . . . . A 24 ASN HB3 . 19292 1 178 . 1 1 24 24 ASN HD21 H 1 7.483 0.005 . 2 . . . . A 24 ASN HD21 . 19292 1 179 . 1 1 24 24 ASN HD22 H 1 6.886 0.005 . 2 . . . . A 24 ASN HD22 . 19292 1 180 . 1 1 25 25 ALA H H 1 7.133 0.005 . 1 . . . . A 25 ALA H . 19292 1 181 . 1 1 25 25 ALA HA H 1 4.430 0.005 . 1 . . . . A 25 ALA HA . 19292 1 182 . 1 1 25 25 ALA HB1 H 1 1.250 0.005 . 1 . . . . A 25 ALA HB1 . 19292 1 183 . 1 1 25 25 ALA HB2 H 1 1.250 0.005 . 1 . . . . A 25 ALA HB2 . 19292 1 184 . 1 1 25 25 ALA HB3 H 1 1.250 0.005 . 1 . . . . A 25 ALA HB3 . 19292 1 185 . 1 1 26 26 SER H H 1 8.402 0.005 . 1 . . . . A 26 SER H . 19292 1 186 . 1 1 26 26 SER HA H 1 6.051 0.005 . 1 . . . . A 26 SER HA . 19292 1 187 . 1 1 26 26 SER HB2 H 1 3.906 0.005 . 2 . . . . A 26 SER HB2 . 19292 1 188 . 1 1 26 26 SER HB3 H 1 3.968 0.005 . 2 . . . . A 26 SER HB3 . 19292 1 189 . 1 1 27 27 GLN H H 1 9.440 0.005 . 1 . . . . A 27 GLN H . 19292 1 190 . 1 1 27 27 GLN HA H 1 4.935 0.005 . 1 . . . . A 27 GLN HA . 19292 1 191 . 1 1 27 27 GLN HB2 H 1 2.233 0.005 . 2 . . . . A 27 GLN HB2 . 19292 1 192 . 1 1 27 27 GLN HB3 H 1 2.233 0.005 . 2 . . . . A 27 GLN HB3 . 19292 1 193 . 1 1 27 27 GLN HG2 H 1 2.562 0.005 . 2 . . . . A 27 GLN HG2 . 19292 1 194 . 1 1 27 27 GLN HG3 H 1 2.562 0.005 . 2 . . . . A 27 GLN HG3 . 19292 1 195 . 1 1 27 27 GLN HE21 H 1 7.456 0.005 . 2 . . . . A 27 GLN HE21 . 19292 1 196 . 1 1 27 27 GLN HE22 H 1 6.718 0.005 . 2 . . . . A 27 GLN HE22 . 19292 1 197 . 1 1 28 28 PHE H H 1 8.987 0.005 . 1 . . . . A 28 PHE H . 19292 1 198 . 1 1 28 28 PHE HA H 1 4.845 0.005 . 1 . . . . A 28 PHE HA . 19292 1 199 . 1 1 28 28 PHE HB2 H 1 3.039 0.005 . 2 . . . . A 28 PHE HB2 . 19292 1 200 . 1 1 28 28 PHE HB3 H 1 3.474 0.005 . 2 . . . . A 28 PHE HB3 . 19292 1 201 . 1 1 28 28 PHE HD1 H 1 7.703 0.005 . 3 . . . . A 28 PHE HD1 . 19292 1 202 . 1 1 28 28 PHE HD2 H 1 7.703 0.005 . 3 . . . . A 28 PHE HD2 . 19292 1 203 . 1 1 28 28 PHE HE1 H 1 7.423 0.005 . 3 . . . . A 28 PHE HE1 . 19292 1 204 . 1 1 28 28 PHE HE2 H 1 7.423 0.005 . 3 . . . . A 28 PHE HE2 . 19292 1 205 . 1 1 28 28 PHE HZ H 1 7.379 0.005 . 1 . . . . A 28 PHE HZ . 19292 1 206 . 1 1 29 29 GLU H H 1 8.173 0.005 . 1 . . . . A 29 GLU H . 19292 1 207 . 1 1 29 29 GLU HA H 1 4.335 0.005 . 1 . . . . A 29 GLU HA . 19292 1 208 . 1 1 29 29 GLU HB2 H 1 1.864 0.005 . 2 . . . . A 29 GLU HB2 . 19292 1 209 . 1 1 29 29 GLU HB3 H 1 1.870 0.005 . 2 . . . . A 29 GLU HB3 . 19292 1 210 . 1 1 29 29 GLU HG2 H 1 2.266 0.005 . 2 . . . . A 29 GLU HG2 . 19292 1 211 . 1 1 29 29 GLU HG3 H 1 2.330 0.005 . 2 . . . . A 29 GLU HG3 . 19292 1 212 . 1 1 30 30 ARG H H 1 8.596 0.005 . 1 . . . . A 30 ARG H . 19292 1 213 . 1 1 30 30 ARG HA H 1 2.648 0.005 . 1 . . . . A 30 ARG HA . 19292 1 214 . 1 1 30 30 ARG HB2 H 1 1.370 0.005 . 2 . . . . A 30 ARG HB2 . 19292 1 215 . 1 1 30 30 ARG HB3 H 1 1.370 0.005 . 2 . . . . A 30 ARG HB3 . 19292 1 216 . 1 1 30 30 ARG HG2 H 1 0.927 0.005 . 2 . . . . A 30 ARG HG2 . 19292 1 217 . 1 1 30 30 ARG HG3 H 1 1.184 0.005 . 2 . . . . A 30 ARG HG3 . 19292 1 218 . 1 1 30 30 ARG HD2 H 1 2.995 0.005 . 2 . . . . A 30 ARG HD2 . 19292 1 219 . 1 1 30 30 ARG HD3 H 1 2.995 0.005 . 2 . . . . A 30 ARG HD3 . 19292 1 220 . 1 1 30 30 ARG HE H 1 7.427 0.005 . 1 . . . . A 30 ARG HE . 19292 1 221 . 1 1 31 31 PRO HA H 1 3.873 0.005 . 1 . . . . A 31 PRO HA . 19292 1 222 . 1 1 31 31 PRO HB2 H 1 0.701 0.005 . 2 . . . . A 31 PRO HB2 . 19292 1 223 . 1 1 31 31 PRO HB3 H 1 0.809 0.005 . 2 . . . . A 31 PRO HB3 . 19292 1 224 . 1 1 31 31 PRO HG2 H 1 -0.071 0.005 . 2 . . . . A 31 PRO HG2 . 19292 1 225 . 1 1 31 31 PRO HG3 H 1 0.542 0.005 . 2 . . . . A 31 PRO HG3 . 19292 1 226 . 1 1 31 31 PRO HD2 H 1 2.251 0.005 . 2 . . . . A 31 PRO HD2 . 19292 1 227 . 1 1 31 31 PRO HD3 H 1 2.418 0.005 . 2 . . . . A 31 PRO HD3 . 19292 1 228 . 1 1 32 32 SER H H 1 8.242 0.005 . 1 . . . . A 32 SER H . 19292 1 229 . 1 1 32 32 SER HA H 1 4.288 0.005 . 1 . . . . A 32 SER HA . 19292 1 230 . 1 1 32 32 SER HB2 H 1 3.717 0.005 . 2 . . . . A 32 SER HB2 . 19292 1 231 . 1 1 32 32 SER HB3 H 1 3.780 0.005 . 2 . . . . A 32 SER HB3 . 19292 1 232 . 1 1 33 33 GLY H H 1 7.985 0.005 . 1 . . . . A 33 GLY H . 19292 1 233 . 1 1 33 33 GLY HA2 H 1 3.706 0.005 . 2 . . . . A 33 GLY HA2 . 19292 1 234 . 1 1 33 33 GLY HA3 H 1 3.801 0.005 . 2 . . . . A 33 GLY HA3 . 19292 1 235 . 2 2 1 1 NAG H1 H 1 4.934 0.005 . 1 . . . . A 101 NAG H1 . 19292 1 236 . 2 2 1 1 NAG H2 H 1 3.693 0.005 . 1 . . . . A 101 NAG H2 . 19292 1 237 . 2 2 1 1 NAG H3 H 1 3.294 0.005 . 1 . . . . A 101 NAG H3 . 19292 1 238 . 2 2 1 1 NAG H4 H 1 3.436 0.005 . 1 . . . . A 101 NAG H4 . 19292 1 239 . 2 2 1 1 NAG H5 H 1 2.357 0.005 . 1 . . . . A 101 NAG H5 . 19292 1 240 . 2 2 1 1 NAG H61 H 1 2.552 0.005 . 2 . . . . A 101 NAG H61 . 19292 1 241 . 2 2 1 1 NAG H62 H 1 3.037 0.005 . 2 . . . . A 101 NAG H62 . 19292 1 242 . 2 2 1 1 NAG H83 H 1 1.941 0.005 . 1 . . . . A 101 NAG H83 . 19292 1 243 . 2 2 1 1 NAG HN2 H 1 7.831 0.005 . 1 . . . . A 101 NAG HN2 . 19292 1 stop_ save_