data_11006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11006 _Entry.Title ; The Glycosylated EGF-Like Repeats 12 From Mouse NOTCH-1, NMR, Minimized Average Structure ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-08-24 _Entry.Accession_date 2007-08-24 _Entry.Last_release_date 2010-10-22 _Entry.Original_release_date 2010-10-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.14 _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.Entry_ID 1 Kazumi Hiruma-Shimizu . H. . 11006 2 Hiroki Shimizu . . . 11006 3 Shin-Ichiro Nishimura . . . 11006 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . ; Division of Advanced Chemical Biology, Frontier Research Center for Post-Genomic Science and Technology, Hokkaido University ; . 11006 1 . ; Drug-Seeds Discovery Research Laboratory, Hokkaido center, National Institute of Advanced Industrial Science and Technology ; . 11006 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EGF . 11006 Glycopeptide . 11006 Notch . 11006 'O-linked fucose' . 11006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 262 11006 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 . . 2010-10-22 2007-08-23 original author . 11006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RQZ 'BMRB Entry Tracking System' 11006 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11006 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20883017 _Citation.Full_citation . _Citation.Title 'Chemical Synthesis, Folding, and Structural Insights into O-Fucosylated Epidermal Growth Factor-like Repeat 12 of Mouse Notch-1 Receptor' _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 132 _Citation.Journal_issue 42 _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 14857 _Citation.Page_last 14865 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Kazumi Hiruma-Shimizu . H. . 11006 1 2 Kensaku Hosoguchi . . . 11006 1 3 Yan Liu . . . 11006 1 4 Naoki Fujitani . . . 11006 1 5 Takashi Ohta . . . 11006 1 6 Hiroshi Hinou . . . 11006 1 7 Takahiko Matsushita . . . 11006 1 8 Hiroki Shimizu . . . 11006 1 9 Ten Feizi . . . 11006 1 10 Shin-Ichiro Nishimura . . . 11006 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'EGF-LIKE DOMAIN' 11006 1 FRINGE 11006 1 GLYCOPROTEIN 11006 1 'LIGAND BINDING' 11006 1 NOTCH 11006 1 'O-LINKED FUCOSE' 11006 1 RECEPTOR 11006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11006 _Assembly.ID 1 _Assembly.Name 'Extracellular domain of mouse NOTCH 1EGF12' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 4561 _Assembly.Enzyme_commission_number . _Assembly.Details ; This extracellular domain of NOTCH-1 protein contains 36 tandem EGF repeats. Each EGF repeats are numbered from 1 to 36. The EGF12 repeat contains O-linked fucose at Thr-15. ; _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 'EGF12 peptide' 1 $mouse_NOTCH-1_EGF12 A . yes native no no . 'signaling receptor' 'The both amido proton of N-terminus and GLU-37 were not observed.' 11006 1 2 'NAG b1-3 FUC' 2 $disaccharide B . yes native no no . 'regulation of NOTCH signal' . 11006 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'EGF12 peptide' 1 CYS 5 5 SG . 1 'EGF12 peptide' 1 CYS 16 16 SG . . . . . . . . . . 11006 1 2 disulfide single . 1 'EGF12 peptide' 1 CYS 10 10 SG . 1 'EGF12 peptide' 1 CYS 25 25 SG . . . . . . . . . . 11006 1 3 disulfide single . 1 'EGF12 peptide' 1 CYS 27 27 SG . 1 'EGF12 peptide' 1 CYS 36 36 SG . . . . . . . . . . 11006 1 4 coordination single . 1 'EGF12 peptide' 1 THR 15 15 OG1 . 2 'NAG b1-3 FUC' 2 FUC 1 1 C1 . . . . . . . . . . 11006 1 5 coordination single . 2 'NAG b1-3 FUC' 2 FUC 1 1 O3 . 2 'NAG b1-3 FUC' 2 NAG 2 2 C1 . . . . . . . . . . 11006 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 . . 2 2 FUC 1 1 HO3 . 1 FUC HO3 11006 1 . . 2 2 NAG 2 2 HO1 . 2 NAG HO1 11006 1 . . 1 1 CYS 36 36 HG . 36 CYS HG 11006 1 . . 2 2 FUC 1 1 HO1,O1 . 1 FUC HO1,O1 11006 1 . . 1 1 CYS 25 25 HG . 25 CYS HG 11006 1 . . 1 1 CYS 27 27 HG . 27 CYS HG 11006 1 . . 1 1 THR 15 15 HG1 . 15 THR HG1 11006 1 . . 1 1 CYS 16 16 HG . 16 CYS HG 11006 1 . . 1 1 CYS 5 5 HG . 5 CYS HG 11006 1 . . 1 1 CYS 10 10 HG . 10 CYS HG 11006 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 2RQZ . . 'solution NMR' . 'Structure solution from this entry.' . 11006 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'cell surface receptor' 11006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mouse_NOTCH-1_EGF12 _Entity.Sf_category entity _Entity.Sf_framecode mouse_NOTCH-1_EGF12 _Entity.Entry_ID 11006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mouse_NOTCH-1_EGF12 _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 ; DVNECISNPCQNDATCLDQI GEFQCICMPGYEGVYCEX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The carboxylgroup of C terminus I38 is amidated. -COONH2' _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 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4211.66 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17527 . NEUROGENIC_LOCUS_NOTCH_HOMOLOG_PROTEIN_1_EGF12_domain . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1 2 no BMRB 17528 . NEUROGENIC_LOCUS_NOTCH_HOMOLOG_PROTEIN_1_EGF12_domain . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1 3 no PDB 2RQZ . "Structure Of Sugar Modified Epidermal Growth Factor-Like Repeat 12 Of Mouse Notch-1 Receptor" . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1 4 no PDB 2RR0 . "Structure Of Epidermal Growth Factor-Like Repeat 12 Of Mouse Notch-1 Receptor" . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1 5 no PDB 2RR2 . "Structure Of O-Fucosylated Epidermal Growth Factor-Like Repeat 12 Of Mouse Notch-1 Receptor" . . . . . 97.37 38 100.00 100.00 4.74e-17 . . . . 11006 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'signaling receptor' 11006 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 11006 1 2 . VAL . 11006 1 3 . ASN . 11006 1 4 . GLU . 11006 1 5 . CYS . 11006 1 6 . ILE . 11006 1 7 . SER . 11006 1 8 . ASN . 11006 1 9 . PRO . 11006 1 10 . CYS . 11006 1 11 . GLN . 11006 1 12 . ASN . 11006 1 13 . ASP . 11006 1 14 . ALA . 11006 1 15 . THR . 11006 1 16 . CYS . 11006 1 17 . LEU . 11006 1 18 . ASP . 11006 1 19 . GLN . 11006 1 20 . ILE . 11006 1 21 . GLY . 11006 1 22 . GLU . 11006 1 23 . PHE . 11006 1 24 . GLN . 11006 1 25 . CYS . 11006 1 26 . ILE . 11006 1 27 . CYS . 11006 1 28 . MET . 11006 1 29 . PRO . 11006 1 30 . GLY . 11006 1 31 . TYR . 11006 1 32 . GLU . 11006 1 33 . GLY . 11006 1 34 . VAL . 11006 1 35 . TYR . 11006 1 36 . CYS . 11006 1 37 . GLU . 11006 1 38 . ILE_NH2 . 11006 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 . ASP 1 1 11006 1 . VAL 2 2 11006 1 . ASN 3 3 11006 1 . GLU 4 4 11006 1 . CYS 5 5 11006 1 . ILE 6 6 11006 1 . SER 7 7 11006 1 . ASN 8 8 11006 1 . PRO 9 9 11006 1 . CYS 10 10 11006 1 . GLN 11 11 11006 1 . ASN 12 12 11006 1 . ASP 13 13 11006 1 . ALA 14 14 11006 1 . THR 15 15 11006 1 . CYS 16 16 11006 1 . LEU 17 17 11006 1 . ASP 18 18 11006 1 . GLN 19 19 11006 1 . ILE 20 20 11006 1 . GLY 21 21 11006 1 . GLU 22 22 11006 1 . PHE 23 23 11006 1 . GLN 24 24 11006 1 . CYS 25 25 11006 1 . ILE 26 26 11006 1 . CYS 27 27 11006 1 . MET 28 28 11006 1 . PRO 29 29 11006 1 . GLY 30 30 11006 1 . TYR 31 31 11006 1 . GLU 32 32 11006 1 . GLY 33 33 11006 1 . VAL 34 34 11006 1 . TYR 35 35 11006 1 . CYS 36 36 11006 1 . GLU 37 37 11006 1 . ILE_NH2 38 38 11006 1 stop_ save_ save_disaccharide _Entity.Sf_category entity _Entity.Sf_framecode disaccharide _Entity.Entry_ID 11006 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name disaccharide _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XX _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 2 _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 . FUC . 11006 2 2 . NAG . 11006 2 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 . FUC 1 1 11006 2 . NAG 2 2 11006 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 11006 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $mouse_NOTCH-1_EGF12 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus BALB/c . . . . . . . . . . . . . . . . . NP_032740 . . 11006 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 11006 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $mouse_NOTCH-1_EGF12 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Details are included in the publication.' . . 11006 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ILE_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ILE_NH2 _Chem_comp.Entry_ID 11006 _Chem_comp.ID ILE_NH2 _Chem_comp.Provenance . _Chem_comp.Name 'L-ISOLEUCINAMIDE AMIDE' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code ILE_NH2 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 ILE _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 'C6 H13 N2 O1' _Chem_comp.Formula_weight 129.180 _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID ILE abbreviation 11006 ILE_NH2 'L-ISOLEUCINAMIDE AMIDE' common 11006 ILE_NH2 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 C . C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 CA . CA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 CB . CB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 CD1 . CD1 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 CG1 . CG1 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 CG2 . CG2 . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 H . H . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HA . HA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HB . HB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HD11 . HD11 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HD12 . HD12 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HD13 . HD13 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HG12 . HG12 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HG13 . HG13 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HG21 . HG21 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HG22 . HG22 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HG23 . HG23 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HT1 . HT1 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 HT2 . HT2 . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 N . N . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 NT . NT . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 O . O . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 11006 ILE_NH2 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 N CA . . . . 11006 ILE_NH2 2 . SING N H . . . . 11006 ILE_NH2 3 . SING CA C . . . . 11006 ILE_NH2 4 . SING CA CB . . . . 11006 ILE_NH2 5 . SING CA HA . . . . 11006 ILE_NH2 6 . DOUB C O . . . . 11006 ILE_NH2 7 . SING CB CG1 . . . . 11006 ILE_NH2 8 . SING CB CG2 . . . . 11006 ILE_NH2 9 . SING CB HB . . . . 11006 ILE_NH2 10 . SING CG1 CD1 . . . . 11006 ILE_NH2 11 . SING CG1 HG12 . . . . 11006 ILE_NH2 12 . SING CG1 HG13 . . . . 11006 ILE_NH2 13 . SING CG2 HG21 . . . . 11006 ILE_NH2 14 . SING CG2 HG22 . . . . 11006 ILE_NH2 15 . SING CG2 HG23 . . . . 11006 ILE_NH2 16 . SING CD1 HD11 . . . . 11006 ILE_NH2 17 . SING CD1 HD12 . . . . 11006 ILE_NH2 18 . SING CD1 HD13 . . . . 11006 ILE_NH2 19 . SING C N2 . . . . 11006 ILE_NH2 20 . SING NT HT1 . . . . 11006 ILE_NH2 21 . SING NT HT2 . . . . 11006 ILE_NH2 stop_ save_ save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 11006 _Chem_comp.ID FUC _Chem_comp.Provenance . _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O5' _Chem_comp.Formula_weight 164.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1AX0 _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 14:11:51 2009 ; _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 CC1C(C(C(C(O1)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 11006 FUC C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11006 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 11006 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 11006 FUC InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 InChI InChI 1.02b 11006 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 11006 FUC SHZGCJCMOBCMKK-SXUWKVJYBB InChIKey InChI 1.02b 11006 FUC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3S,4R,5S,6S)-6-methyloxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11006 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 11006 FUC 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 . . C . . R 0 . . . . . . . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 . . 11006 FUC C2 . C2 . . C . . S 0 . . . . . . . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 . . 11006 FUC C3 . C3 . . C . . R 0 . . . . . . . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 . . 11006 FUC C4 . C4 . . C . . S 0 . . . . . . . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 . . 11006 FUC C5 . C5 . . C . . S 0 . . . . . . . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 . . 11006 FUC C6 . C6 . . C . . N 0 . . . . . . . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 . . 11006 FUC H1 . H1 . . H . . N 0 . . . . . . . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 . . 11006 FUC H2 . H2 . . H . . N 0 . . . . . . . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 . . 11006 FUC H3 . H3 . . H . . N 0 . . . . . . . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 . . 11006 FUC H4 . H4 . . H . . N 0 . . . . . . . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 . . 11006 FUC H5 . H5 . . H . . N 0 . . . . . . . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 . . 11006 FUC H61 . H61 . . H . . N 0 . . . . . . . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 . . 11006 FUC H62 . H62 . . H . . N 0 . . . . . . . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 . . 11006 FUC H63 . H63 . . H . . N 0 . . . . . . . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 . . 11006 FUC HO1 . HO1 . . H . . N 0 . . . . . . . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 . . 11006 FUC HO2 . HO2 . . H . . N 0 . . . . . . . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 . . 11006 FUC HO3 . HO3 . . H . . N 0 . . . . . . . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 . . 11006 FUC HO4 . HO4 . . H . . N 0 . . . . . . . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 . . 11006 FUC O1 . O1 . . O . . N 0 . . . . . . . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 . . 11006 FUC O2 . O2 . . O . . N 0 . . . . . . . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 . . 11006 FUC O3 . O3 . . O . . N 0 . . . . . . . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 . . 11006 FUC O4 . O4 . . O . . N 0 . . . . . . . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 . . 11006 FUC O5 . O5 . . O . . N 0 . . . . . . . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 . . 11006 FUC 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 . . . . 11006 FUC 2 . SING C1 O1 . . . . 11006 FUC 3 . SING C1 O5 . . . . 11006 FUC 4 . SING C1 H1 . . . . 11006 FUC 5 . SING C2 C3 . . . . 11006 FUC 6 . SING C2 O2 . . . . 11006 FUC 7 . SING C2 H2 . . . . 11006 FUC 8 . SING C3 C4 . . . . 11006 FUC 9 . SING C3 O3 . . . . 11006 FUC 10 . SING C3 H3 . . . . 11006 FUC 11 . SING C4 C5 . . . . 11006 FUC 12 . SING C4 O4 . . . . 11006 FUC 13 . SING C4 H4 . . . . 11006 FUC 14 . SING C5 C6 . . . . 11006 FUC 15 . SING C5 O5 . . . . 11006 FUC 16 . SING C5 H5 . . . . 11006 FUC 17 . SING C6 H61 . . . . 11006 FUC 18 . SING C6 H62 . . . . 11006 FUC 19 . SING C6 H63 . . . . 11006 FUC 20 . SING O1 HO1 . . . . 11006 FUC 21 . SING O2 HO2 . . . . 11006 FUC 22 . SING O3 HO3 . . . . 11006 FUC 23 . SING O4 HO4 . . . . 11006 FUC stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 11006 _Chem_comp.ID NAG _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula '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 . _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 15:20:37 2009 ; _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' 1.5.0 11006 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11006 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 11006 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.341 11006 NAG InChI=1/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/f/h9H InChI InChI 1.02b 11006 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 10.04 11006 NAG OVRNDRQMDRJTHS-HEEJIFACDV InChIKey InChI 1.02b 11006 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 10.04 11006 NAG N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11006 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 . . C . . R 0 . . . . . . . . . . 7.396 . 28.163 . 26.662 . 1.077 -0.385 0.121 . . 11006 NAG C2 . C2 . . C . . R 0 . . . . . . . . . . 6.973 . 29.233 . 27.644 . -0.208 0.112 0.785 . . 11006 NAG C3 . C3 . . C . . R 0 . . . . . . . . . . 7.667 . 29.055 . 29.000 . -1.404 -0.254 -0.100 . . 11006 NAG C4 . C4 . . C . . S 0 . . . . . . . . . . 7.573 . 27.588 . 29.490 . -1.149 0.280 -1.514 . . 11006 NAG C5 . C5 . . C . . R 0 . . . . . . . . . . 7.902 . 26.592 . 28.373 . 0.208 -0.230 -2.004 . . 11006 NAG C6 . C6 . . C . . N 0 . . . . . . . . . . 7.599 . 25.173 . 28.797 . 0.455 0.273 -3.428 . . 11006 NAG C7 . C7 . . C . . N 0 . . . . . . . . . . 6.291 . 31.299 . 26.595 . 0.161 0.067 3.193 . . 11006 NAG C8 . C8 . . C . . N 0 . . . . . . . . . . 6.684 . 32.649 . 26.036 . 0.006 -0.583 4.543 . . 11006 NAG H1 . H1 . . H . . N 0 . . . . . . . . . . 8.484 . 28.195 . 26.464 . 1.019 -1.465 -0.017 . . 11006 NAG H2 . H2 . . H . . N 0 . . . . . . . . . . 5.890 . 29.090 . 27.790 . -0.161 1.194 0.905 . . 11006 NAG H3 . H3 . . H . . N 0 . . . . . . . . . . 8.647 . 29.493 . 28.952 . -1.514 -1.338 -0.133 . . 11006 NAG H4 . H4 . . H . . N 0 . . . . . . . . . . 6.562 . 27.373 . 29.853 . -1.143 1.369 -1.495 . . 11006 NAG H5 . H5 . . H . . N 0 . . . . . . . . . . 8.984 . 26.574 . 28.140 . 0.208 -1.320 -2.001 . . 11006 NAG H61 . H61 . . H . . N 0 . . . . . . . . . . 8.256 . 24.956 . 29.674 . -0.334 -0.090 -4.085 . . 11006 NAG H62 . H62 . . H . . N 0 . . . . . . . . . . 7.863 . 24.465 . 27.984 . 0.458 1.363 -3.432 . . 11006 NAG H81 . H81 . . H . . N 0 . . . . . . . . . . 7.609 . 32.549 . 25.422 . 0.488 0.033 5.301 . . 11006 NAG H82 . H82 . . H . . N 0 . . . . . . . . . . 6.846 . 33.280 . 26.906 . -1.052 -0.686 4.778 . . 11006 NAG H83 . H83 . . H . . N 0 . . . . . . . . . . 5.817 . 33.062 . 25.505 . 0.472 -1.569 4.527 . . 11006 NAG HN2 . HN2 . . H . . N 0 . . . . . . . . . . 8.184 . 30.888 . 26.926 . -0.833 -1.363 2.178 . . 11006 NAG HO1 . HO1 . . H . . N 0 . . . . . . . . . . 6.941 . 27.691 . 24.802 . 2.982 -0.402 0.502 . . 11006 NAG HO3 . HO3 . . H . . N 0 . . . . . . . . . . 6.175 . 29.560 . 30.133 . -3.317 0.084 -0.170 . . 11006 NAG HO4 . HO4 . . H . . N 0 . . . . . . . . . . 8.436 . 26.458 . 30.874 . -1.974 0.176 -3.270 . . 11006 NAG HO6 . HO6 . . H . . N 0 . . . . . . . . . . 6.162 . 24.598 . 30.028 . 1.835 0.131 -4.788 . . 11006 NAG N2 . N2 . . N . . N 0 . . . . . . . . . . 7.268 . 30.545 . 27.089 . -0.359 -0.520 2.097 . . 11006 NAG O1 . O1 . . O . . N 0 . . . . . . . . . . 6.676 . 28.363 . 25.419 . 2.194 -0.073 0.955 . . 11006 NAG O3 . O3 . . O . . N 0 . . . . . . . . . . 7.038 . 29.909 . 29.947 . -2.596 0.332 0.425 . . 11006 NAG O4 . O4 . . O . . N 0 . . . . . . . . . . 8.494 . 27.358 . 30.574 . -2.177 -0.177 -2.394 . . 11006 NAG O5 . O5 . . O . . N 0 . . . . . . . . . . 7.104 . 26.875 . 27.206 . 1.242 0.247 -1.146 . . 11006 NAG O6 . O6 . . O . . N 0 . . . . . . . . . . 6.232 . 25.040 . 29.165 . 1.719 -0.207 -3.890 . . 11006 NAG O7 . O7 . . O . . N 0 . . . . . . . . . . 5.114 . 30.936 . 26.562 . 0.754 1.120 3.092 . . 11006 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 . . . . 11006 NAG 2 . SING C1 O1 . . . . 11006 NAG 3 . SING C1 O5 . . . . 11006 NAG 4 . SING C1 H1 . . . . 11006 NAG 5 . SING C2 C3 . . . . 11006 NAG 6 . SING C2 N2 . . . . 11006 NAG 7 . SING C2 H2 . . . . 11006 NAG 8 . SING C3 C4 . . . . 11006 NAG 9 . SING C3 O3 . . . . 11006 NAG 10 . SING C3 H3 . . . . 11006 NAG 11 . SING C4 C5 . . . . 11006 NAG 12 . SING C4 O4 . . . . 11006 NAG 13 . SING C4 H4 . . . . 11006 NAG 14 . SING C5 C6 . . . . 11006 NAG 15 . SING C5 O5 . . . . 11006 NAG 16 . SING C5 H5 . . . . 11006 NAG 17 . SING C6 O6 . . . . 11006 NAG 18 . SING C6 H61 . . . . 11006 NAG 19 . SING C6 H62 . . . . 11006 NAG 20 . SING C7 C8 . . . . 11006 NAG 21 . SING C7 N2 . . . . 11006 NAG 22 . DOUB C7 O7 . . . . 11006 NAG 23 . SING C8 H81 . . . . 11006 NAG 24 . SING C8 H82 . . . . 11006 NAG 25 . SING C8 H83 . . . . 11006 NAG 26 . SING N2 HN2 . . . . 11006 NAG 27 . SING O1 HO1 . . . . 11006 NAG 28 . SING O3 HO3 . . . . 11006 NAG 29 . SING O4 HO4 . . . . 11006 NAG 30 . SING O6 HO6 . . . . 11006 NAG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11006 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'This sample is a glycopeptide.' _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 'mouse NOTCH-1 EGF12' 'natural abundance' 1 $assembly 1 $mouse_NOTCH-1_EGF12 . . 0.55 . . mM . . . . 11006 1 2 'NAG b1-3 FUC' 'natural abundance' 1 $assembly 2 $disaccharide . . 0.55 . . mM . . . . 11006 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 11006 _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' 0 . M 11006 1 pH 5.3 . pH 11006 1 pressure 1 . atm 11006 1 temperature 300 . K 11006 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11006 _Software.ID 1 _Software.Name NMRPipe _Software.Version 2.4 _Software.Details ; I used NMRPipe software for data processing then used SPARKY software to assign the chemical shift. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11006 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11006 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11006 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11006 2 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 11006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11006 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'with cryo probe' . . 11006 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 11006 _Experiment_list.ID 1 _Experiment_list.Details ; Standard NMR pulse sequences were used for all of experiments. TOCSY sectrum with MELV-17 sequence was collected with a spin-lock time of 100ms. NOESY spectra were acquired with a mixing time of 200 and 400ms. ; 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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11006 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11006 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11006 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 11006 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Digital lock system by Brucker instrument was used to set chemical shift reference. The DHO signal showed 4.704 ppm at 300K. ; 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0 external indirect 1.0 'separate tube (no insert) similar to the experimental sample tube' . . . . . . . . 11006 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 11006 _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 ; 1H chemicasl shift error derivation came from the resonance list from SPARKY soft ware. ; _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 DQF-COSY' . . . 11006 1 2 '2D 1H-1H TOCSY' . . . 11006 1 3 '2D 1H-1H NOESY' . . . 11006 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $SPARKY . . 11006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ASP HA H 1 4.198 0.002 . 1 . . . . 1 ASP HA . 11006 1 2 . 1 1 1 1 ASP HB2 H 1 2.736 0.001 . 2 . . . . 1 ASP HB2 . 11006 1 3 . 1 1 1 1 ASP HB3 H 1 2.585 0 . 2 . . . . 1 ASP HB3 . 11006 1 4 . 1 1 2 2 VAL H H 1 8.543 0.002 . 1 . . . . 2 VAL H . 11006 1 5 . 1 1 2 2 VAL HA H 1 4.054 0.002 . 1 . . . . 2 VAL HA . 11006 1 6 . 1 1 2 2 VAL HB H 1 1.983 0.002 . 1 . . . . 2 VAL HB . 11006 1 7 . 1 1 2 2 VAL HG11 H 1 0.823 0.001 . 1 . . . . 2 VAL HG1 . 11006 1 8 . 1 1 2 2 VAL HG12 H 1 0.823 0.001 . 1 . . . . 2 VAL HG1 . 11006 1 9 . 1 1 2 2 VAL HG13 H 1 0.823 0.001 . 1 . . . . 2 VAL HG1 . 11006 1 10 . 1 1 2 2 VAL HG21 H 1 0.823 0.001 . 1 . . . . 2 VAL HG2 . 11006 1 11 . 1 1 2 2 VAL HG22 H 1 0.823 0.001 . 1 . . . . 2 VAL HG2 . 11006 1 12 . 1 1 2 2 VAL HG23 H 1 0.823 0.001 . 1 . . . . 2 VAL HG2 . 11006 1 13 . 1 1 3 3 ASN H H 1 8.448 0.004 . 1 . . . . 3 ASN H . 11006 1 14 . 1 1 3 3 ASN HA H 1 4.665 0.001 . 1 . . . . 3 ASN HA . 11006 1 15 . 1 1 3 3 ASN HB2 H 1 2.682 0.004 . 1 . . . . 3 ASN HB2 . 11006 1 16 . 1 1 3 3 ASN HB3 H 1 2.682 0.004 . 1 . . . . 3 ASN HB3 . 11006 1 17 . 1 1 3 3 ASN HD21 H 1 6.836 0.001 . 2 . . . . 3 ASN HD21 . 11006 1 18 . 1 1 3 3 ASN HD22 H 1 7.507 0.003 . 2 . . . . 3 ASN HD22 . 11006 1 19 . 1 1 4 4 GLU H H 1 8.501 0.003 . 1 . . . . 4 GLU H . 11006 1 20 . 1 1 4 4 GLU HA H 1 4.221 0.002 . 1 . . . . 4 GLU HA . 11006 1 21 . 1 1 4 4 GLU HB2 H 1 1.985 0.002 . 2 . . . . 4 GLU HB2 . 11006 1 22 . 1 1 4 4 GLU HB3 H 1 1.811 0.004 . 2 . . . . 4 GLU HB3 . 11006 1 23 . 1 1 4 4 GLU HG2 H 1 2.285 0.002 . 2 . . . . 4 GLU HG2 . 11006 1 24 . 1 1 4 4 GLU HG3 H 1 2.237 0.003 . 2 . . . . 4 GLU HG3 . 11006 1 25 . 1 1 5 5 CYS H H 1 8.695 0.001 . 1 . . . . 5 CYS H . 11006 1 26 . 1 1 5 5 CYS HA H 1 4.247 0.005 . 1 . . . . 5 CYS HA . 11006 1 27 . 1 1 5 5 CYS HB2 H 1 3.133 0.002 . 2 . . . . 5 CYS HB2 . 11006 1 28 . 1 1 5 5 CYS HB3 H 1 2.852 0.003 . 2 . . . . 5 CYS HB3 . 11006 1 29 . 1 1 6 6 ILE H H 1 7.817 0.002 . 1 . . . . 6 ILE H . 11006 1 30 . 1 1 6 6 ILE HA H 1 3.84 0.002 . 1 . . . . 6 ILE HA . 11006 1 31 . 1 1 6 6 ILE HB H 1 1.786 0.002 . 1 . . . . 6 ILE HB . 11006 1 32 . 1 1 6 6 ILE HG12 H 1 1.401 0.003 . 2 . . . . 6 ILE HG12 . 11006 1 33 . 1 1 6 6 ILE HG13 H 1 1.183 0.002 . 2 . . . . 6 ILE HG13 . 11006 1 34 . 1 1 6 6 ILE HG21 H 1 0.823 0.002 . 1 . . . . 6 ILE HG2 . 11006 1 35 . 1 1 6 6 ILE HG22 H 1 0.823 0.002 . 1 . . . . 6 ILE HG2 . 11006 1 36 . 1 1 6 6 ILE HG23 H 1 0.823 0.002 . 1 . . . . 6 ILE HG2 . 11006 1 37 . 1 1 6 6 ILE HD11 H 1 0.787 0 . 1 . . . . 6 ILE HD1 . 11006 1 38 . 1 1 6 6 ILE HD12 H 1 0.787 0 . 1 . . . . 6 ILE HD1 . 11006 1 39 . 1 1 6 6 ILE HD13 H 1 0.787 0 . 1 . . . . 6 ILE HD1 . 11006 1 40 . 1 1 7 7 SER H H 1 7.537 0.003 . 1 . . . . 7 SER H . 11006 1 41 . 1 1 7 7 SER HA H 1 4.312 0.002 . 1 . . . . 7 SER HA . 11006 1 42 . 1 1 7 7 SER HB2 H 1 3.663 0.002 . 1 . . . . 7 SER HB2 . 11006 1 43 . 1 1 7 7 SER HB3 H 1 3.663 0.002 . 1 . . . . 7 SER HB3 . 11006 1 44 . 1 1 8 8 ASN H H 1 7.978 0.001 . 1 . . . . 8 ASN H . 11006 1 45 . 1 1 8 8 ASN HA H 1 4.584 0.002 . 1 . . . . 8 ASN HA . 11006 1 46 . 1 1 8 8 ASN HB2 H 1 2.851 0.038 . 2 . . . . 8 ASN HB2 . 11006 1 47 . 1 1 8 8 ASN HB3 H 1 2.715 0.003 . 2 . . . . 8 ASN HB3 . 11006 1 48 . 1 1 8 8 ASN HD21 H 1 6.553 0.002 . 2 . . . . 8 ASN HD21 . 11006 1 49 . 1 1 8 8 ASN HD22 H 1 7.338 0.003 . 2 . . . . 8 ASN HD22 . 11006 1 50 . 1 1 9 9 PRO HA H 1 4.298 0.003 . 1 . . . . 9 PRO HA . 11006 1 51 . 1 1 9 9 PRO HB2 H 1 1.732 0.003 . 2 . . . . 9 PRO HB2 . 11006 1 52 . 1 1 9 9 PRO HB3 H 1 1.585 0.002 . 2 . . . . 9 PRO HB3 . 11006 1 53 . 1 1 9 9 PRO HG2 H 1 1.489 0.004 . 2 . . . . 9 PRO HG2 . 11006 1 54 . 1 1 9 9 PRO HG3 H 1 1.157 0.003 . 2 . . . . 9 PRO HG3 . 11006 1 55 . 1 1 9 9 PRO HD2 H 1 3.636 0.005 . 2 . . . . 9 PRO HD2 . 11006 1 56 . 1 1 9 9 PRO HD3 H 1 3.544 0.002 . 2 . . . . 9 PRO HD3 . 11006 1 57 . 1 1 10 10 CYS H H 1 8.042 0.002 . 1 . . . . 10 CYS H . 11006 1 58 . 1 1 10 10 CYS HA H 1 4.54 0.003 . 1 . . . . 10 CYS HA . 11006 1 59 . 1 1 10 10 CYS HB2 H 1 2.724 0.002 . 2 . . . . 10 CYS HB2 . 11006 1 60 . 1 1 10 10 CYS HB3 H 1 2.562 0.004 . 2 . . . . 10 CYS HB3 . 11006 1 61 . 1 1 11 11 GLN H H 1 8.811 0.003 . 1 . . . . 11 GLN H . 11006 1 62 . 1 1 11 11 GLN HA H 1 4.276 0.002 . 1 . . . . 11 GLN HA . 11006 1 63 . 1 1 11 11 GLN HB2 H 1 2.035 0.003 . 2 . . . . 11 GLN HB2 . 11006 1 64 . 1 1 11 11 GLN HB3 H 1 1.583 0.003 . 2 . . . . 11 GLN HB3 . 11006 1 65 . 1 1 11 11 GLN HG2 H 1 2.277 0.001 . 1 . . . . 11 GLN HG2 . 11006 1 66 . 1 1 11 11 GLN HG3 H 1 2.277 0.001 . 1 . . . . 11 GLN HG3 . 11006 1 67 . 1 1 11 11 GLN HE21 H 1 6.701 0.001 . 2 . . . . 11 GLN HE21 . 11006 1 68 . 1 1 11 11 GLN HE22 H 1 7.017 0.001 . 2 . . . . 11 GLN HE22 . 11006 1 69 . 1 1 12 12 ASN H H 1 8.774 0.002 . 1 . . . . 12 ASN H . 11006 1 70 . 1 1 12 12 ASN HA H 1 3.922 0.001 . 1 . . . . 12 ASN HA . 11006 1 71 . 1 1 12 12 ASN HB2 H 1 2.036 0.002 . 2 . . . . 12 ASN HB2 . 11006 1 72 . 1 1 12 12 ASN HB3 H 1 1.33 0.002 . 2 . . . . 12 ASN HB3 . 11006 1 73 . 1 1 12 12 ASN HD21 H 1 7.27 0.001 . 2 . . . . 12 ASN HD21 . 11006 1 74 . 1 1 12 12 ASN HD22 H 1 8.207 0.001 . 2 . . . . 12 ASN HD22 . 11006 1 75 . 1 1 13 13 ASP H H 1 8.574 0.002 . 1 . . . . 13 ASP H . 11006 1 76 . 1 1 13 13 ASP HA H 1 4.009 0.002 . 1 . . . . 13 ASP HA . 11006 1 77 . 1 1 13 13 ASP HB2 H 1 2.93 0.003 . 2 . . . . 13 ASP HB2 . 11006 1 78 . 1 1 13 13 ASP HB3 H 1 2.729 0.002 . 2 . . . . 13 ASP HB3 . 11006 1 79 . 1 1 14 14 ALA H H 1 6.655 0.002 . 1 . . . . 14 ALA H . 11006 1 80 . 1 1 14 14 ALA HA H 1 4.256 0.001 . 1 . . . . 14 ALA HA . 11006 1 81 . 1 1 14 14 ALA HB1 H 1 1.291 0.003 . 1 . . . . 14 ALA HB . 11006 1 82 . 1 1 14 14 ALA HB2 H 1 1.291 0.003 . 1 . . . . 14 ALA HB . 11006 1 83 . 1 1 14 14 ALA HB3 H 1 1.291 0.003 . 1 . . . . 14 ALA HB . 11006 1 84 . 1 1 15 15 THR H H 1 8.422 0.002 . 1 . . . . 15 THR H . 11006 1 85 . 1 1 15 15 THR HA H 1 4.353 0.002 . 1 . . . . 15 THR HA . 11006 1 86 . 1 1 15 15 THR HB H 1 3.818 0.003 . 1 . . . . 15 THR HB . 11006 1 87 . 1 1 15 15 THR HG21 H 1 1.026 0.002 . 1 . . . . 15 THR HG2 . 11006 1 88 . 1 1 15 15 THR HG22 H 1 1.026 0.002 . 1 . . . . 15 THR HG2 . 11006 1 89 . 1 1 15 15 THR HG23 H 1 1.026 0.002 . 1 . . . . 15 THR HG2 . 11006 1 90 . 1 1 16 16 CYS H H 1 8.986 0.003 . 1 . . . . 16 CYS H . 11006 1 91 . 1 1 16 16 CYS HA H 1 5.178 0.005 . 1 . . . . 16 CYS HA . 11006 1 92 . 1 1 16 16 CYS HB2 H 1 3.032 0.004 . 2 . . . . 16 CYS HB2 . 11006 1 93 . 1 1 16 16 CYS HB3 H 1 2.835 0.002 . 2 . . . . 16 CYS HB3 . 11006 1 94 . 1 1 17 17 LEU H H 1 9.324 0.005 . 1 . . . . 17 LEU H . 11006 1 95 . 1 1 17 17 LEU HA H 1 4.67 0.002 . 1 . . . . 17 LEU HA . 11006 1 96 . 1 1 17 17 LEU HB2 H 1 1.507 0.003 . 1 . . . . 17 LEU HB2 . 11006 1 97 . 1 1 17 17 LEU HB3 H 1 1.507 0.003 . 1 . . . . 17 LEU HB3 . 11006 1 98 . 1 1 17 17 LEU HG H 1 1.413 0.004 . 1 . . . . 17 LEU HG . 11006 1 99 . 1 1 17 17 LEU HD11 H 1 0.792 0.001 . 2 . . . . 17 LEU HD1 . 11006 1 100 . 1 1 17 17 LEU HD12 H 1 0.792 0.001 . 2 . . . . 17 LEU HD1 . 11006 1 101 . 1 1 17 17 LEU HD13 H 1 0.792 0.001 . 2 . . . . 17 LEU HD1 . 11006 1 102 . 1 1 17 17 LEU HD21 H 1 0.754 0.001 . 2 . . . . 17 LEU HD2 . 11006 1 103 . 1 1 17 17 LEU HD22 H 1 0.754 0.001 . 2 . . . . 17 LEU HD2 . 11006 1 104 . 1 1 17 17 LEU HD23 H 1 0.754 0.001 . 2 . . . . 17 LEU HD2 . 11006 1 105 . 1 1 18 18 ASP H H 1 8.522 0.002 . 1 . . . . 18 ASP H . 11006 1 106 . 1 1 18 18 ASP HA H 1 4.763 0.001 . 1 . . . . 18 ASP HA . 11006 1 107 . 1 1 18 18 ASP HB2 H 1 2.673 0.003 . 2 . . . . 18 ASP HB2 . 11006 1 108 . 1 1 18 18 ASP HB3 H 1 2.537 0.004 . 2 . . . . 18 ASP HB3 . 11006 1 109 . 1 1 19 19 GLN H H 1 8.256 0.002 . 1 . . . . 19 GLN H . 11006 1 110 . 1 1 19 19 GLN HA H 1 4.494 0 . 1 . . . . 19 GLN HA . 11006 1 111 . 1 1 19 19 GLN HB2 H 1 1.746 0.003 . 1 . . . . 19 GLN HB2 . 11006 1 112 . 1 1 19 19 GLN HB3 H 1 1.746 0.003 . 1 . . . . 19 GLN HB3 . 11006 1 113 . 1 1 19 19 GLN HG2 H 1 2.159 0.003 . 2 . . . . 19 GLN HG2 . 11006 1 114 . 1 1 19 19 GLN HG3 H 1 2.025 0.003 . 2 . . . . 19 GLN HG3 . 11006 1 115 . 1 1 19 19 GLN HE21 H 1 6.674 0.001 . 2 . . . . 19 GLN HE21 . 11006 1 116 . 1 1 19 19 GLN HE22 H 1 7.214 0.003 . 2 . . . . 19 GLN HE22 . 11006 1 117 . 1 1 20 20 ILE H H 1 8.449 0.002 . 1 . . . . 20 ILE H . 11006 1 118 . 1 1 20 20 ILE HA H 1 3.819 0.002 . 1 . . . . 20 ILE HA . 11006 1 119 . 1 1 20 20 ILE HB H 1 2.032 0.003 . 1 . . . . 20 ILE HB . 11006 1 120 . 1 1 20 20 ILE HG12 H 1 1.379 0.003 . 2 . . . . 20 ILE HG12 . 11006 1 121 . 1 1 20 20 ILE HG13 H 1 1.011 0.003 . 2 . . . . 20 ILE HG13 . 11006 1 122 . 1 1 20 20 ILE HG21 H 1 0.809 0.003 . 1 . . . . 20 ILE HG2 . 11006 1 123 . 1 1 20 20 ILE HG22 H 1 0.809 0.003 . 1 . . . . 20 ILE HG2 . 11006 1 124 . 1 1 20 20 ILE HG23 H 1 0.809 0.003 . 1 . . . . 20 ILE HG2 . 11006 1 125 . 1 1 20 20 ILE HD11 H 1 0.752 0.003 . 1 . . . . 20 ILE HD1 . 11006 1 126 . 1 1 20 20 ILE HD12 H 1 0.752 0.003 . 1 . . . . 20 ILE HD1 . 11006 1 127 . 1 1 20 20 ILE HD13 H 1 0.752 0.003 . 1 . . . . 20 ILE HD1 . 11006 1 128 . 1 1 21 21 GLY H H 1 8.527 0.001 . 1 . . . . 21 GLY H . 11006 1 129 . 1 1 21 21 GLY HA2 H 1 4.05 0.003 . 2 . . . . 21 GLY HA2 . 11006 1 130 . 1 1 21 21 GLY HA3 H 1 3.659 0.001 . 2 . . . . 21 GLY HA3 . 11006 1 131 . 1 1 22 22 GLU H H 1 7.536 0.004 . 1 . . . . 22 GLU H . 11006 1 132 . 1 1 22 22 GLU HA H 1 4.528 0.008 . 1 . . . . 22 GLU HA . 11006 1 133 . 1 1 22 22 GLU HB2 H 1 2.124 0.001 . 2 . . . . 22 GLU HB2 . 11006 1 134 . 1 1 22 22 GLU HB3 H 1 1.976 0.005 . 2 . . . . 22 GLU HB3 . 11006 1 135 . 1 1 22 22 GLU HG2 H 1 1.773 0.006 . 1 . . . . 22 GLU HG2 . 11006 1 136 . 1 1 22 22 GLU HG3 H 1 1.773 0.006 . 1 . . . . 22 GLU HG3 . 11006 1 137 . 1 1 23 23 PHE H H 1 7.85 0.002 . 1 . . . . 23 PHE H . 11006 1 138 . 1 1 23 23 PHE HA H 1 5.225 0.002 . 1 . . . . 23 PHE HA . 11006 1 139 . 1 1 23 23 PHE HB2 H 1 3.018 0.002 . 2 . . . . 23 PHE HB2 . 11006 1 140 . 1 1 23 23 PHE HB3 H 1 2.868 0.034 . 2 . . . . 23 PHE HB3 . 11006 1 141 . 1 1 23 23 PHE HD1 H 1 7.152 0.003 . 1 . . . . 23 PHE HD1 . 11006 1 142 . 1 1 23 23 PHE HD2 H 1 7.152 0.003 . 1 . . . . 23 PHE HD2 . 11006 1 143 . 1 1 23 23 PHE HE1 H 1 6.998 0.003 . 1 . . . . 23 PHE HE1 . 11006 1 144 . 1 1 23 23 PHE HE2 H 1 6.998 0.003 . 1 . . . . 23 PHE HE2 . 11006 1 145 . 1 1 23 23 PHE HZ H 1 7.097 0.003 . 1 . . . . 23 PHE HZ . 11006 1 146 . 1 1 24 24 GLN H H 1 8.696 0.002 . 1 . . . . 24 GLN H . 11006 1 147 . 1 1 24 24 GLN HA H 1 4.289 0.003 . 1 . . . . 24 GLN HA . 11006 1 148 . 1 1 24 24 GLN HB2 H 1 1.87 0.003 . 2 . . . . 24 GLN HB2 . 11006 1 149 . 1 1 24 24 GLN HB3 H 1 1.795 0.001 . 2 . . . . 24 GLN HB3 . 11006 1 150 . 1 1 24 24 GLN HG2 H 1 2.094 0.003 . 1 . . . . 24 GLN HG2 . 11006 1 151 . 1 1 24 24 GLN HG3 H 1 2.094 0.003 . 1 . . . . 24 GLN HG3 . 11006 1 152 . 1 1 24 24 GLN HE21 H 1 6.568 0.002 . 2 . . . . 24 GLN HE21 . 11006 1 153 . 1 1 24 24 GLN HE22 H 1 7.279 0.001 . 2 . . . . 24 GLN HE22 . 11006 1 154 . 1 1 25 25 CYS H H 1 8.961 0.003 . 1 . . . . 25 CYS H . 11006 1 155 . 1 1 25 25 CYS HA H 1 5.387 0.003 . 1 . . . . 25 CYS HA . 11006 1 156 . 1 1 25 25 CYS HB2 H 1 2.98 0.002 . 2 . . . . 25 CYS HB2 . 11006 1 157 . 1 1 25 25 CYS HB3 H 1 2.58 0.002 . 2 . . . . 25 CYS HB3 . 11006 1 158 . 1 1 26 26 ILE H H 1 9.514 0.003 . 1 . . . . 26 ILE H . 11006 1 159 . 1 1 26 26 ILE HA H 1 4.163 0.003 . 1 . . . . 26 ILE HA . 11006 1 160 . 1 1 26 26 ILE HB H 1 1.862 0.003 . 1 . . . . 26 ILE HB . 11006 1 161 . 1 1 26 26 ILE HG12 H 1 1.327 0.003 . 2 . . . . 26 ILE HG12 . 11006 1 162 . 1 1 26 26 ILE HG13 H 1 1.163 0.003 . 2 . . . . 26 ILE HG13 . 11006 1 163 . 1 1 26 26 ILE HG21 H 1 0.832 0.003 . 1 . . . . 26 ILE HG2 . 11006 1 164 . 1 1 26 26 ILE HG22 H 1 0.832 0.003 . 1 . . . . 26 ILE HG2 . 11006 1 165 . 1 1 26 26 ILE HG23 H 1 0.832 0.003 . 1 . . . . 26 ILE HG2 . 11006 1 166 . 1 1 26 26 ILE HD11 H 1 0.658 0.002 . 1 . . . . 26 ILE HD1 . 11006 1 167 . 1 1 26 26 ILE HD12 H 1 0.658 0.002 . 1 . . . . 26 ILE HD1 . 11006 1 168 . 1 1 26 26 ILE HD13 H 1 0.658 0.002 . 1 . . . . 26 ILE HD1 . 11006 1 169 . 1 1 27 27 CYS H H 1 8.366 0.001 . 1 . . . . 27 CYS H . 11006 1 170 . 1 1 27 27 CYS HA H 1 4.659 0.001 . 1 . . . . 27 CYS HA . 11006 1 171 . 1 1 27 27 CYS HB2 H 1 3.346 0.002 . 2 . . . . 27 CYS HB2 . 11006 1 172 . 1 1 27 27 CYS HB3 H 1 2.505 0.003 . 2 . . . . 27 CYS HB3 . 11006 1 173 . 1 1 28 28 MET H H 1 8.575 0.002 . 1 . . . . 28 MET H . 11006 1 174 . 1 1 28 28 MET HA H 1 4.533 0.042 . 1 . . . . 28 MET HA . 11006 1 175 . 1 1 28 28 MET HB2 H 1 1.923 0.002 . 2 . . . . 28 MET HB2 . 11006 1 176 . 1 1 28 28 MET HB3 H 1 2.204 0.002 . 2 . . . . 28 MET HB3 . 11006 1 177 . 1 1 28 28 MET HG2 H 1 2.69 0.003 . 2 . . . . 28 MET HG2 . 11006 1 178 . 1 1 28 28 MET HG3 H 1 2.346 0.003 . 2 . . . . 28 MET HG3 . 11006 1 179 . 1 1 28 28 MET HE1 H 1 2.121 0.004 . 1 . . . . 28 MET HE . 11006 1 180 . 1 1 28 28 MET HE2 H 1 2.121 0.004 . 1 . . . . 28 MET HE . 11006 1 181 . 1 1 28 28 MET HE3 H 1 2.121 0.004 . 1 . . . . 28 MET HE . 11006 1 182 . 1 1 29 29 PRO HA H 1 4.262 0.002 . 1 . . . . 29 PRO HA . 11006 1 183 . 1 1 29 29 PRO HB2 H 1 2.232 0.002 . 2 . . . . 29 PRO HB2 . 11006 1 184 . 1 1 29 29 PRO HB3 H 1 2.088 0.001 . 2 . . . . 29 PRO HB3 . 11006 1 185 . 1 1 29 29 PRO HG2 H 1 1.981 0.001 . 2 . . . . 29 PRO HG2 . 11006 1 186 . 1 1 29 29 PRO HG3 H 1 1.77 0.002 . 2 . . . . 29 PRO HG3 . 11006 1 187 . 1 1 29 29 PRO HD2 H 1 3.908 0.003 . 2 . . . . 29 PRO HD2 . 11006 1 188 . 1 1 29 29 PRO HD3 H 1 3.594 0.003 . 2 . . . . 29 PRO HD3 . 11006 1 189 . 1 1 30 30 GLY H H 1 8.527 0.002 . 1 . . . . 30 GLY H . 11006 1 190 . 1 1 30 30 GLY HA2 H 1 3.982 0.003 . 2 . . . . 30 GLY HA2 . 11006 1 191 . 1 1 30 30 GLY HA3 H 1 3.371 0.009 . 2 . . . . 30 GLY HA3 . 11006 1 192 . 1 1 31 31 TYR H H 1 7.608 0.002 . 1 . . . . 31 TYR H . 11006 1 193 . 1 1 31 31 TYR HA H 1 5.064 0.003 . 1 . . . . 31 TYR HA . 11006 1 194 . 1 1 31 31 TYR HB2 H 1 2.837 0.002 . 2 . . . . 31 TYR HB2 . 11006 1 195 . 1 1 31 31 TYR HB3 H 1 2.792 0.003 . 2 . . . . 31 TYR HB3 . 11006 1 196 . 1 1 31 31 TYR HD1 H 1 6.837 0.002 . 1 . . . . 31 TYR HD1 . 11006 1 197 . 1 1 31 31 TYR HD2 H 1 6.837 0.002 . 1 . . . . 31 TYR HD2 . 11006 1 198 . 1 1 31 31 TYR HE1 H 1 6.609 0.003 . 1 . . . . 31 TYR HE1 . 11006 1 199 . 1 1 31 31 TYR HE2 H 1 6.609 0.003 . 1 . . . . 31 TYR HE2 . 11006 1 200 . 1 1 32 32 GLU H H 1 9.035 0.003 . 1 . . . . 32 GLU H . 11006 1 201 . 1 1 32 32 GLU HA H 1 4.811 0.002 . 1 . . . . 32 GLU HA . 11006 1 202 . 1 1 32 32 GLU HB2 H 1 2.102 0.006 . 2 . . . . 32 GLU HB2 . 11006 1 203 . 1 1 32 32 GLU HB3 H 1 2.057 0.007 . 2 . . . . 32 GLU HB3 . 11006 1 204 . 1 1 32 32 GLU HG2 H 1 1.877 0.003 . 1 . . . . 32 GLU HG2 . 11006 1 205 . 1 1 32 32 GLU HG3 H 1 1.877 0.003 . 1 . . . . 32 GLU HG3 . 11006 1 206 . 1 1 33 33 GLY H H 1 8.094 0.053 . 1 . . . . 33 GLY H . 11006 1 207 . 1 1 33 33 GLY HA2 H 1 4.846 0.004 . 2 . . . . 33 GLY HA2 . 11006 1 208 . 1 1 33 33 GLY HA3 H 1 3.741 0.002 . 2 . . . . 33 GLY HA3 . 11006 1 209 . 1 1 34 34 VAL H H 1 9.384 0.001 . 1 . . . . 34 VAL H . 11006 1 210 . 1 1 34 34 VAL HA H 1 3.423 0.002 . 1 . . . . 34 VAL HA . 11006 1 211 . 1 1 34 34 VAL HB H 1 1.525 0.002 . 1 . . . . 34 VAL HB . 11006 1 212 . 1 1 34 34 VAL HG11 H 1 0.241 0.002 . 2 . . . . 34 VAL HG1 . 11006 1 213 . 1 1 34 34 VAL HG12 H 1 0.241 0.002 . 2 . . . . 34 VAL HG1 . 11006 1 214 . 1 1 34 34 VAL HG13 H 1 0.241 0.002 . 2 . . . . 34 VAL HG1 . 11006 1 215 . 1 1 34 34 VAL HG21 H 1 0.794 0.001 . 2 . . . . 34 VAL HG2 . 11006 1 216 . 1 1 34 34 VAL HG22 H 1 0.794 0.001 . 2 . . . . 34 VAL HG2 . 11006 1 217 . 1 1 34 34 VAL HG23 H 1 0.794 0.001 . 2 . . . . 34 VAL HG2 . 11006 1 218 . 1 1 35 35 TYR H H 1 8.462 0.002 . 1 . . . . 35 TYR H . 11006 1 219 . 1 1 35 35 TYR HA H 1 5.226 0.003 . 1 . . . . 35 TYR HA . 11006 1 220 . 1 1 35 35 TYR HB2 H 1 3.645 0.003 . 2 . . . . 35 TYR HB2 . 11006 1 221 . 1 1 35 35 TYR HB3 H 1 2.649 0.002 . 2 . . . . 35 TYR HB3 . 11006 1 222 . 1 1 35 35 TYR HD1 H 1 6.9 0.002 . 1 . . . . 35 TYR HD1 . 11006 1 223 . 1 1 35 35 TYR HD2 H 1 6.9 0.002 . 1 . . . . 35 TYR HD2 . 11006 1 224 . 1 1 35 35 TYR HE1 H 1 6.68 0.004 . 1 . . . . 35 TYR HE1 . 11006 1 225 . 1 1 35 35 TYR HE2 H 1 6.68 0.004 . 1 . . . . 35 TYR HE2 . 11006 1 226 . 1 1 36 36 CYS H H 1 7.873 0.039 . 1 . . . . 36 CYS H . 11006 1 227 . 1 1 36 36 CYS HA H 1 3.861 0.002 . 1 . . . . 36 CYS HA . 11006 1 228 . 1 1 36 36 CYS HB2 H 1 3.215 0.002 . 2 . . . . 36 CYS HB2 . 11006 1 229 . 1 1 36 36 CYS HB3 H 1 2.888 0.001 . 2 . . . . 36 CYS HB3 . 11006 1 230 . 1 1 37 37 GLU HA H 1 3.968 0.002 . 1 . . . . 37 GLU HA . 11006 1 231 . 1 1 37 37 GLU HB2 H 1 2.104 0.002 . 2 . . . . 37 GLU HB2 . 11006 1 232 . 1 1 37 37 GLU HB3 H 1 1.791 0.002 . 2 . . . . 37 GLU HB3 . 11006 1 233 . 1 1 37 37 GLU HG2 H 1 2.527 0.002 . 2 . . . . 37 GLU HG2 . 11006 1 234 . 1 1 37 37 GLU HG3 H 1 2.199 0.003 . 2 . . . . 37 GLU HG3 . 11006 1 235 . 1 1 38 38 ILE_NH2 H H 1 8.821 0.005 . 1 . . . . 38 ILE_NH2 H . 11006 1 236 . 1 1 38 38 ILE_NH2 HA H 1 4.143 0.002 . 1 . . . . 38 ILE_NH2 HA . 11006 1 237 . 1 1 38 38 ILE_NH2 HB H 1 1.575 0.003 . 1 . . . . 38 ILE_NH2 HB . 11006 1 238 . 1 1 38 38 ILE_NH2 HG12 H 1 1.439 0.002 . 1 . . . . 38 ILE_NH2 HG12 . 11006 1 239 . 1 1 38 38 ILE_NH2 HG13 H 1 1.439 0.002 . 1 . . . . 38 ILE_NH2 HG13 . 11006 1 240 . 1 1 38 38 ILE_NH2 HG21 H 1 0.955 0.002 . 1 . . . . 38 ILE_NH2 HG2 . 11006 1 241 . 1 1 38 38 ILE_NH2 HG22 H 1 0.955 0.002 . 1 . . . . 38 ILE_NH2 HG2 . 11006 1 242 . 1 1 38 38 ILE_NH2 HG23 H 1 0.955 0.002 . 1 . . . . 38 ILE_NH2 HG2 . 11006 1 243 . 1 1 38 38 ILE_NH2 HD11 H 1 0.79 0.006 . 1 . . . . 38 ILE_NH2 HD1 . 11006 1 244 . 1 1 38 38 ILE_NH2 HD12 H 1 0.79 0.006 . 1 . . . . 38 ILE_NH2 HD1 . 11006 1 245 . 1 1 38 38 ILE_NH2 HD13 H 1 0.79 0.006 . 1 . . . . 38 ILE_NH2 HD1 . 11006 1 246 . 1 1 38 38 ILE_NH2 HT1 H 1 7.152 0.001 . 2 . . . . 38 ILE_NH2 HT . 11006 1 247 . 1 1 38 38 ILE_NH2 HT2 H 1 7.733 0.002 . 2 . . . . 38 ILE_NH2 HT . 11006 1 248 . 2 2 1 1 FUC H1 H 1 4.825 0.002 . 1 . . . . 1 FUC H1 . 11006 1 249 . 2 2 1 1 FUC H2 H 1 3.753 0.002 . 1 . . . . 1 FUC H2 . 11006 1 250 . 2 2 1 1 FUC H3 H 1 3.826 0.003 . 1 . . . . 1 FUC H3 . 11006 1 251 . 2 2 1 1 FUC H4 H 1 3.923 0.002 . 1 . . . . 1 FUC H4 . 11006 1 252 . 2 2 1 1 FUC H5 H 1 4.144 0.003 . 1 . . . . 1 FUC H5 . 11006 1 253 . 2 2 1 1 FUC H6 H 1 1.033 0.002 . 1 . . . . 1 FUC H6 . 11006 1 254 . 2 2 2 2 NAG H1 H 1 4.565 0.002 . 1 . . . . 2 NAG H1 . 11006 1 255 . 2 2 2 2 NAG H2 H 1 3.632 0.004 . 1 . . . . 2 NAG H2 . 11006 1 256 . 2 2 2 2 NAG H3 H 1 3.47 0.002 . 1 . . . . 2 NAG H3 . 11006 1 257 . 2 2 2 2 NAG H4 H 1 3.31 0.002 . 1 . . . . 2 NAG H4 . 11006 1 258 . 2 2 2 2 NAG H5 H 1 3.806 0.002 . 1 . . . . 2 NAG H5 . 11006 1 259 . 2 2 2 2 NAG H61 H 1 3.805 0 . 2 . . . . 2 NAG H61 . 11006 1 260 . 2 2 2 2 NAG H62 H 1 3.614 0.003 . 2 . . . . 2 NAG H62 . 11006 1 261 . 2 2 2 2 NAG H8 H 1 1.984 0.001 . 1 . . . . 2 NAG H8 . 11006 1 262 . 2 2 2 2 NAG NH2 H 1 8.189 0.003 . 1 . . . . 2 NAG NH2 . 11006 1 stop_ save_