data_51358 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51358 _Entry.Title ; 1H, 13C and 15N resonance assignments of diglycosylated TSR3 domain of human Thrombospondin-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-10 _Entry.Accession_date 2022-03-10 _Entry.Last_release_date 2022-03-10 _Entry.Original_release_date 2022-03-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 Alexander Eletsky . . . 0000-0002-1291-4315 51358 2 Steven Berardinelli . . . . 51358 3 Atsuko Ito . . . . 51358 4 Megumi Takeuchi . . . . 51358 5 Robert Haltiwanger . S. . 0000-0001-7439-9577 51358 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Complex Carbohydrate Research Center' . 51358 2 . 'Department of Biochemistry and Molecular Biology' . 51358 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51358 spectral_peak_list 1 51358 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 173 51358 '15N chemical shifts' 74 51358 '1H chemical shifts' 386 51358 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2022-09-09 2022-03-10 update BMRB 'update entry citation' 51358 1 . . 2022-05-27 2022-03-10 original author 'original release' 51358 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51351 'Chemical shifts of non-glycosylated TSR3' 51358 BMRB 51356 'Chemical shifts of fucosylated TSR3' 51358 PDB 1LSL 'Crystal structure' 51358 PDB 3R6B 'Crystal structure' 51358 PDB 7YYK 'Crystal structure' 51358 SP P07996 'Protein sequence' 51358 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51358 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35597280 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; O-Fucosylation stabilizes the TSR3 motif in Thrombospondin-1 by interacting with nearby amino acids and protecting a disulfide bond ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 298 _Citation.Journal_issue 6 _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 102047 _Citation.Page_last 102047 _Citation.Year 2022 _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 Steven Berardinelli . J. . . 51358 1 2 Alexander Eletsky . . . . 51358 1 3 Jessika Valero-Gonzales . . . . 51358 1 4 Atsuko Ito . . . . 51358 1 5 Rajashri Manjunath . . . . 51358 1 6 Ramon Hurtado-Gurerro . . . . 51358 1 7 James Prestegard . H. . . 51358 1 8 Robert Woods . J. . . 51358 1 9 Robert Haltiwanger . S. . . 51358 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'glycosylation, extracellular matrix, O-fucose, thrombospondin type 1 repeats, protein folding' 51358 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51358 _Assembly.ID 1 _Assembly.Name TSR3_FucGlc _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands 2 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 TSR3 1 $entity_1 . . yes native no no . . . 51358 1 2 fucose 2 $entity_FUC . . no native no no . . . 51358 1 3 glucose 3 $entity_BGC . . no native no no . . . 51358 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_asym_ID_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_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 covalent single . 1 TSR3 1 THR 26 26 OG1 . 2 fucose 2 FUC 1 1 C1 . . . . . . . . . . . . 51358 1 2 covalent single . 2 fucose 2 FUC 1 1 O3 . 3 glucose 3 BGC 1 1 C1 . . . . . . . . . . . . 51358 1 3 disulfide single . 1 TSR3 1 CYS 23 23 SG . 1 TSR3 1 CYS 60 60 SG . . . . . . . . . . . . 51358 1 4 disulfide single . 1 TSR3 1 CYS 27 27 SG . 1 TSR3 1 CYS 65 65 SG . . . . . . . . . . . . 51358 1 5 disulfide single . 1 TSR3 1 CYS 38 38 SG . 1 TSR3 1 CYS 50 50 SG . . . . . . . . . . . . 51358 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51358 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MDIGINSDPINGGWGPWSPW DICSVTCGGGVQKRSRLCNN PAPQFGGKDCVGDVTENQIC NKQDCPILEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 9-67 correspond to segment 490-548 of the native thrombospondin-1. Residues 1-8 and 68-75 represent non-native expression and purification tags. Residue 42 represents a naturally occuring sequence variant p.Thr523Ala. ; _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 75 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment TSR3 _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_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 yes UNP P07996 . THBS1 . . . . . . . . . . . . . . 51358 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 . MET . 51358 1 2 . ASP . 51358 1 3 . ILE . 51358 1 4 . GLY . 51358 1 5 . ILE . 51358 1 6 . ASN . 51358 1 7 . SER . 51358 1 8 . ASP . 51358 1 9 . PRO . 51358 1 10 . ILE . 51358 1 11 . ASN . 51358 1 12 . GLY . 51358 1 13 . GLY . 51358 1 14 . TRP . 51358 1 15 . GLY . 51358 1 16 . PRO . 51358 1 17 . TRP . 51358 1 18 . SER . 51358 1 19 . PRO . 51358 1 20 . TRP . 51358 1 21 . ASP . 51358 1 22 . ILE . 51358 1 23 . CYS . 51358 1 24 . SER . 51358 1 25 . VAL . 51358 1 26 . THR . 51358 1 27 . CYS . 51358 1 28 . GLY . 51358 1 29 . GLY . 51358 1 30 . GLY . 51358 1 31 . VAL . 51358 1 32 . GLN . 51358 1 33 . LYS . 51358 1 34 . ARG . 51358 1 35 . SER . 51358 1 36 . ARG . 51358 1 37 . LEU . 51358 1 38 . CYS . 51358 1 39 . ASN . 51358 1 40 . ASN . 51358 1 41 . PRO . 51358 1 42 . ALA . 51358 1 43 . PRO . 51358 1 44 . GLN . 51358 1 45 . PHE . 51358 1 46 . GLY . 51358 1 47 . GLY . 51358 1 48 . LYS . 51358 1 49 . ASP . 51358 1 50 . CYS . 51358 1 51 . VAL . 51358 1 52 . GLY . 51358 1 53 . ASP . 51358 1 54 . VAL . 51358 1 55 . THR . 51358 1 56 . GLU . 51358 1 57 . ASN . 51358 1 58 . GLN . 51358 1 59 . ILE . 51358 1 60 . CYS . 51358 1 61 . ASN . 51358 1 62 . LYS . 51358 1 63 . GLN . 51358 1 64 . ASP . 51358 1 65 . CYS . 51358 1 66 . PRO . 51358 1 67 . ILE . 51358 1 68 . LEU . 51358 1 69 . GLU . 51358 1 70 . HIS . 51358 1 71 . HIS . 51358 1 72 . HIS . 51358 1 73 . HIS . 51358 1 74 . HIS . 51358 1 75 . HIS . 51358 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 . MET 1 1 51358 1 . ASP 2 2 51358 1 . ILE 3 3 51358 1 . GLY 4 4 51358 1 . ILE 5 5 51358 1 . ASN 6 6 51358 1 . SER 7 7 51358 1 . ASP 8 8 51358 1 . PRO 9 9 51358 1 . ILE 10 10 51358 1 . ASN 11 11 51358 1 . GLY 12 12 51358 1 . GLY 13 13 51358 1 . TRP 14 14 51358 1 . GLY 15 15 51358 1 . PRO 16 16 51358 1 . TRP 17 17 51358 1 . SER 18 18 51358 1 . PRO 19 19 51358 1 . TRP 20 20 51358 1 . ASP 21 21 51358 1 . ILE 22 22 51358 1 . CYS 23 23 51358 1 . SER 24 24 51358 1 . VAL 25 25 51358 1 . THR 26 26 51358 1 . CYS 27 27 51358 1 . GLY 28 28 51358 1 . GLY 29 29 51358 1 . GLY 30 30 51358 1 . VAL 31 31 51358 1 . GLN 32 32 51358 1 . LYS 33 33 51358 1 . ARG 34 34 51358 1 . SER 35 35 51358 1 . ARG 36 36 51358 1 . LEU 37 37 51358 1 . CYS 38 38 51358 1 . ASN 39 39 51358 1 . ASN 40 40 51358 1 . PRO 41 41 51358 1 . ALA 42 42 51358 1 . PRO 43 43 51358 1 . GLN 44 44 51358 1 . PHE 45 45 51358 1 . GLY 46 46 51358 1 . GLY 47 47 51358 1 . LYS 48 48 51358 1 . ASP 49 49 51358 1 . CYS 50 50 51358 1 . VAL 51 51 51358 1 . GLY 52 52 51358 1 . ASP 53 53 51358 1 . VAL 54 54 51358 1 . THR 55 55 51358 1 . GLU 56 56 51358 1 . ASN 57 57 51358 1 . GLN 58 58 51358 1 . ILE 59 59 51358 1 . CYS 60 60 51358 1 . ASN 61 61 51358 1 . LYS 62 62 51358 1 . GLN 63 63 51358 1 . ASP 64 64 51358 1 . CYS 65 65 51358 1 . PRO 66 66 51358 1 . ILE 67 67 51358 1 . LEU 68 68 51358 1 . GLU 69 69 51358 1 . HIS 70 70 51358 1 . HIS 71 71 51358 1 . HIS 72 72 51358 1 . HIS 73 73 51358 1 . HIS 74 74 51358 1 . HIS 75 75 51358 1 stop_ save_ save_entity_FUC _Entity.Sf_category entity _Entity.Sf_framecode entity_FUC _Entity.Entry_ID 51358 _Entity.ID 2 _Entity.BMRB_code FUC _Entity.Name entity_FUC _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 FUC _Entity.Nonpolymer_comp_label $chem_comp_FUC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 164.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ALPHA-L-FUCOSE BMRB 51358 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ALPHA-L-FUCOSE BMRB 51358 2 FUC 'Three letter code' 51358 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 FUC $chem_comp_FUC 51358 2 stop_ save_ save_entity_BGC _Entity.Sf_category entity _Entity.Sf_framecode entity_BGC _Entity.Entry_ID 51358 _Entity.ID 3 _Entity.BMRB_code BGC _Entity.Name entity_BGC _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 BGC _Entity.Nonpolymer_comp_label $chem_comp_BGC _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 180.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID BETA-D-GLUCOSE BMRB 51358 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID BETA-D-GLUCOSE BMRB 51358 3 BGC 'Three letter code' 51358 3 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 BGC $chem_comp_BGC 51358 3 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51358 _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 . . . . . . . . . . . THBS1 . 51358 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51358 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . pET20b+ . . . 51358 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_FUC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_FUC _Chem_comp.Entry_ID 51358 _Chem_comp.ID FUC _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-L-FUCOSE _Chem_comp.Type 'L-SACCHARIDE, ALPHA LINKING' _Chem_comp.BMRB_code FUC _Chem_comp.PDB_code FUC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code FUC _Chem_comp.Number_atoms_all 23 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6+/m0/s1 _Chem_comp.Mon_nstd_flag no _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 . _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 51358 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 51358 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 51358 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 51358 FUC InChI=1S/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 1.03 51358 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 51358 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 51358 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 51358 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 51358 FUC Fuc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51358 FUC LFucpa 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 51358 FUC a-L-Fucp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51358 FUC a-L-fucopyranose 'COMMON NAME' GMML 1.0 51358 FUC stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' alpha PDB . 51358 FUC 'CARBOHYDRATE ISOMER' L PDB . 51358 FUC 'CARBOHYDRATE RING' pyranose PDB . 51358 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 C1 C1 . C . . R 0 . . . 1 N N . . . . -7.415 . -4.708 . 4.071 . 1.410 0.468 -0.410 1 . 51358 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 51358 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 51358 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 51358 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 N N . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 51358 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 51358 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 51358 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 51358 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 51358 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 51358 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 51358 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 51358 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 51358 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 51358 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 51358 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 51358 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 51358 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 51358 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 N N . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 51358 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 51358 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 51358 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 51358 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 51358 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 N N 1 . 51358 FUC 2 . SING C1 O1 N N 2 . 51358 FUC 3 . SING C1 O5 N N 3 . 51358 FUC 4 . SING C1 H1 N N 4 . 51358 FUC 5 . SING C2 C3 N N 5 . 51358 FUC 6 . SING C2 O2 N N 6 . 51358 FUC 7 . SING C2 H2 N N 7 . 51358 FUC 8 . SING C3 C4 N N 8 . 51358 FUC 9 . SING C3 O3 N N 9 . 51358 FUC 10 . SING C3 H3 N N 10 . 51358 FUC 11 . SING C4 C5 N N 11 . 51358 FUC 12 . SING C4 O4 N N 12 . 51358 FUC 13 . SING C4 H4 N N 13 . 51358 FUC 14 . SING C5 C6 N N 14 . 51358 FUC 15 . SING C5 O5 N N 15 . 51358 FUC 16 . SING C5 H5 N N 16 . 51358 FUC 17 . SING C6 H61 N N 17 . 51358 FUC 18 . SING C6 H62 N N 18 . 51358 FUC 19 . SING C6 H63 N N 19 . 51358 FUC 20 . SING O1 HO1 N N 20 . 51358 FUC 21 . SING O2 HO2 N N 21 . 51358 FUC 22 . SING O3 HO3 N N 22 . 51358 FUC 23 . SING O4 HO4 N N 23 . 51358 FUC stop_ save_ save_chem_comp_BGC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BGC _Chem_comp.Entry_ID 51358 _Chem_comp.ID BGC _Chem_comp.Provenance PDB _Chem_comp.Name BETA-D-GLUCOSE _Chem_comp.Type 'D-SACCHARIDE, BETA LINKING' _Chem_comp.BMRB_code BGC _Chem_comp.PDB_code BGC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BGC _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GU3 _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.7.6 51358 BGC C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 51358 BGC InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 InChI InChI 1.03 51358 BGC OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 12.01 51358 BGC OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 51358 BGC OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.370 51358 BGC WQZGKKKJIJFFOK-VFUOTHLCSA-N InChIKey InChI 1.03 51358 BGC stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 51358 BGC DGlcpb 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 51358 BGC Glc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51358 BGC b-D-Glcp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51358 BGC b-D-glucopyranose 'COMMON NAME' GMML 1.0 51358 BGC beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 51358 BGC stop_ loop_ _PDBX_chem_comp_feature.Type _PDBX_chem_comp_feature.Value _PDBX_chem_comp_feature.Source _PDBX_chem_comp_feature.Support _PDBX_chem_comp_feature.Entry_ID _PDBX_chem_comp_feature.Comp_ID 'CARBOHYDRATE ANOMER' beta PDB . 51358 BGC 'CARBOHYDRATE ISOMER' D PDB . 51358 BGC 'CARBOHYDRATE RING' pyranose PDB . 51358 BGC 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 C2 C2 C2 C2 . C . . R 0 . . . 1 N N . . . . -10.996 . 33.341 . 27.027 . -1.599 0.273 -0.228 1 . 51358 BGC C3 C3 C3 C3 . C . . S 0 . . . 1 N N . . . . -12.038 . 32.592 . 26.187 . -1.032 -1.069 0.244 2 . 51358 BGC C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . -11.494 . 31.246 . 25.653 . 0.406 -1.210 -0.265 3 . 51358 BGC C5 C5 C5 C5 . C . . R 0 . . . 1 N N . . . . -10.708 . 30.453 . 26.718 . 1.234 -0.022 0.232 4 . 51358 BGC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -9.957 . 29.291 . 26.064 . 2.657 -0.124 -0.322 5 . 51358 BGC C1 C1 C1 C1 . C . . R 0 . . . 1 N N . . . . -10.467 . 32.372 . 28.084 . -0.694 1.404 0.269 6 . 51358 BGC O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . -9.562 . 33.031 . 28.945 . -1.186 2.655 -0.214 7 . 51358 BGC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -11.604 . 34.434 . 27.662 . -2.915 0.448 0.302 8 . 51358 BGC O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -12.595 . 33.387 . 25.141 . -1.829 -2.135 -0.276 9 . 51358 BGC O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -12.566 . 30.471 . 25.149 . 0.971 -2.426 0.229 10 . 51358 BGC O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -9.808 . 31.290 . 27.452 . 0.635 1.195 -0.215 11 . 51358 BGC O6 O6 O6 O6 . O . . N 0 . . . 1 N N . . . . -9.968 . 28.157 . 26.895 . 3.460 0.918 0.235 12 . 51358 BGC H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -10.168 . 33.665 . 26.379 . -1.639 0.290 -1.317 13 . 51358 BGC H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -12.857 . 32.335 . 26.875 . -1.038 -1.105 1.333 14 . 51358 BGC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -10.799 . 31.475 . 24.832 . 0.407 -1.223 -1.355 15 . 51358 BGC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -11.442 . 30.023 . 27.416 . 1.266 -0.033 1.322 16 . 51358 BGC H6C1 H6C1 H6C1 H6C1 . H . . N 0 . . . 0 N N . . . . -10.441 . 29.042 . 25.108 . 3.082 -1.092 -0.056 17 . 51358 BGC H6C2 H6C2 H6C2 H6C2 . H . . N 0 . . . 0 N N . . . . -8.915 . 29.593 . 25.880 . 2.632 -0.024 -1.407 18 . 51358 BGC H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -11.323 . 31.996 . 28.663 . -0.687 1.412 1.359 19 . 51358 BGC HA HA HA HA . H . . N 0 . . . 1 N Y . . . . -9.241 . 32.419 . 29.596 . -0.660 3.418 0.062 20 . 51358 BGC HB HB HB HB . H . . N 0 . . . 1 N Y . . . . -10.958 . 34.898 . 28.182 . -3.336 1.279 0.043 21 . 51358 BGC HC HC HC HC . H . . N 0 . . . 1 N Y . . . . -13.231 . 32.874 . 24.657 . -2.755 -2.104 0.001 22 . 51358 BGC HD HD HD HD . H . . N 0 . . . 1 N Y . . . . -12.233 . 29.644 . 24.821 . 0.493 -3.221 -0.044 23 . 51358 BGC H6 H6 H6 H6 . H . . N 0 . . . 1 N Y . . . . -9.498 . 27.449 . 26.471 . 4.377 0.915 -0.072 24 . 51358 BGC 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 C2 C3 N N 1 . 51358 BGC 2 . SING C2 C1 N N 2 . 51358 BGC 3 . SING C2 O2 N N 3 . 51358 BGC 4 . SING C2 H2 N N 4 . 51358 BGC 5 . SING C3 C4 N N 5 . 51358 BGC 6 . SING C3 O3 N N 6 . 51358 BGC 7 . SING C3 H3 N N 7 . 51358 BGC 8 . SING C4 C5 N N 8 . 51358 BGC 9 . SING C4 O4 N N 9 . 51358 BGC 10 . SING C4 H4 N N 10 . 51358 BGC 11 . SING C5 C6 N N 11 . 51358 BGC 12 . SING C5 O5 N N 12 . 51358 BGC 13 . SING C5 H5 N N 13 . 51358 BGC 14 . SING C6 O6 N N 14 . 51358 BGC 15 . SING C6 H6C1 N N 15 . 51358 BGC 16 . SING C6 H6C2 N N 16 . 51358 BGC 17 . SING C1 O1 N N 17 . 51358 BGC 18 . SING C1 O5 N N 18 . 51358 BGC 19 . SING C1 H1 N N 19 . 51358 BGC 20 . SING O1 HA N N 20 . 51358 BGC 21 . SING O2 HB N N 21 . 51358 BGC 22 . SING O3 HC N N 22 . 51358 BGC 23 . SING O4 HD N N 23 . 51358 BGC 24 . SING O6 H6 N N 24 . 51358 BGC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51358 _Sample.ID 1 _Sample.Name TSR3NC3_FucGlc _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 TSR3 '[U-13C; U-15N]' . . 1 $entity_1 . . 240 . . uM . . . . 51358 1 2 fucose 'natural abundance' . . 2 $entity_FUC . . 240 . . uM . . . . 51358 1 3 glucose 'natural abundance' . . 3 $entity_BGC . . 240 . . uM . . . . 51358 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51358 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51358 1 6 DSS 'natural abundance' . . . . . . 4 . . uM . . . . 51358 1 7 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51358 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 51358 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_25C _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' 100 . mM 51358 1 pH 6.5 . pH 51358 1 pressure 1 . atm 51358 1 temperature 298 . K 51358 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51358 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51358 1 processing . 51358 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51358 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51358 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51358 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 900' _NMR_spectrometer.Details '5mm TXI inverse room-temperature probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51358 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 900 TXO' _NMR_spectrometer.Details '5mm TXO cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51358 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51358 1 2 '2D 1H-13C CT-HSQC aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51358 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' tsr3nc3_fuc_glc_nhsqc_900_3.tgz . 'Time-domain (raw spectral data)' . . 51358 1 2 '2D 1H-13C CT-HSQC aliphatic' tsr3nc3_fuc_glc_chsqc_ct_900_9.tgz . 'Time-domain (raw spectral data)' . . 51358 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51358 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS_25C _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51358 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51358 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51358 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51358 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tsr3fucglc _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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-15N HSQC' . . . 51358 1 2 '2D 1H-13C CT-HSQC aliphatic' . . . 51358 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 $software_2 . . 51358 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 2 2 ASP HA H 1 4.725 0.020 . 1 . . . . . 2 ASP HA . 51358 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.550 0.020 . 2 . . . . . 2 ASP HB2 . 51358 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.702 0.020 . 2 . . . . . 2 ASP HB3 . 51358 1 4 . 1 . 1 2 2 ASP CA C 13 54.225 0.3 . 1 . . . . . 2 ASP CA . 51358 1 5 . 1 . 1 2 2 ASP CB C 13 41.362 0.3 . 1 . . . . . 2 ASP CB . 51358 1 6 . 1 . 1 3 3 ILE H H 1 8.310 0.020 . 1 . . . . . 3 ILE H . 51358 1 7 . 1 . 1 3 3 ILE HA H 1 4.176 0.020 . 1 . . . . . 3 ILE HA . 51358 1 8 . 1 . 1 3 3 ILE HB H 1 1.897 0.020 . 1 . . . . . 3 ILE HB . 51358 1 9 . 1 . 1 3 3 ILE HG12 H 1 1.206 0.020 . 2 . . . . . 3 ILE HG12 . 51358 1 10 . 1 . 1 3 3 ILE HG13 H 1 1.457 0.020 . 2 . . . . . 3 ILE HG13 . 51358 1 11 . 1 . 1 3 3 ILE HG21 H 1 0.917 0.020 . 1 . . . . . 3 ILE HG2 . 51358 1 12 . 1 . 1 3 3 ILE HG22 H 1 0.917 0.020 . 1 . . . . . 3 ILE HG2 . 51358 1 13 . 1 . 1 3 3 ILE HG23 H 1 0.917 0.020 . 1 . . . . . 3 ILE HG2 . 51358 1 14 . 1 . 1 3 3 ILE HD11 H 1 0.868 0.020 . 1 . . . . . 3 ILE HD1 . 51358 1 15 . 1 . 1 3 3 ILE HD12 H 1 0.868 0.020 . 1 . . . . . 3 ILE HD1 . 51358 1 16 . 1 . 1 3 3 ILE HD13 H 1 0.868 0.020 . 1 . . . . . 3 ILE HD1 . 51358 1 17 . 1 . 1 3 3 ILE CA C 13 61.297 0.3 . 1 . . . . . 3 ILE CA . 51358 1 18 . 1 . 1 3 3 ILE CB C 13 38.736 0.3 . 1 . . . . . 3 ILE CB . 51358 1 19 . 1 . 1 3 3 ILE CG1 C 13 27.129 0.3 . 1 . . . . . 3 ILE CG1 . 51358 1 20 . 1 . 1 3 3 ILE CG2 C 13 17.498 0.3 . 1 . . . . . 3 ILE CG2 . 51358 1 21 . 1 . 1 3 3 ILE CD1 C 13 13.088 0.3 . 1 . . . . . 3 ILE CD1 . 51358 1 22 . 1 . 1 3 3 ILE N N 15 121.319 0.3 . 1 . . . . . 3 ILE N . 51358 1 23 . 1 . 1 4 4 GLY H H 1 8.479 0.020 . 1 . . . . . 4 GLY H . 51358 1 24 . 1 . 1 4 4 GLY HA2 H 1 3.883 0.020 . 2 . . . . . 4 GLY HA2 . 51358 1 25 . 1 . 1 4 4 GLY HA3 H 1 3.939 0.020 . 2 . . . . . 4 GLY HA3 . 51358 1 26 . 1 . 1 4 4 GLY CA C 13 45.247 0.3 . 1 . . . . . 4 GLY CA . 51358 1 27 . 1 . 1 4 4 GLY N N 15 112.537 0.3 . 1 . . . . . 4 GLY N . 51358 1 28 . 1 . 1 5 5 ILE H H 1 7.884 0.020 . 1 . . . . . 5 ILE H . 51358 1 29 . 1 . 1 5 5 ILE HA H 1 4.154 0.020 . 1 . . . . . 5 ILE HA . 51358 1 30 . 1 . 1 5 5 ILE HB H 1 1.824 0.020 . 1 . . . . . 5 ILE HB . 51358 1 31 . 1 . 1 5 5 ILE HG12 H 1 1.130 0.020 . 2 . . . . . 5 ILE HG12 . 51358 1 32 . 1 . 1 5 5 ILE HG13 H 1 1.387 0.020 . 2 . . . . . 5 ILE HG13 . 51358 1 33 . 1 . 1 5 5 ILE HG21 H 1 0.850 0.020 . 1 . . . . . 5 ILE HG2 . 51358 1 34 . 1 . 1 5 5 ILE HG22 H 1 0.850 0.020 . 1 . . . . . 5 ILE HG2 . 51358 1 35 . 1 . 1 5 5 ILE HG23 H 1 0.850 0.020 . 1 . . . . . 5 ILE HG2 . 51358 1 36 . 1 . 1 5 5 ILE HD11 H 1 0.834 0.020 . 1 . . . . . 5 ILE HD1 . 51358 1 37 . 1 . 1 5 5 ILE HD12 H 1 0.834 0.020 . 1 . . . . . 5 ILE HD1 . 51358 1 38 . 1 . 1 5 5 ILE HD13 H 1 0.834 0.020 . 1 . . . . . 5 ILE HD1 . 51358 1 39 . 1 . 1 5 5 ILE CA C 13 60.866 0.3 . 1 . . . . . 5 ILE CA . 51358 1 40 . 1 . 1 5 5 ILE CB C 13 38.790 0.3 . 1 . . . . . 5 ILE CB . 51358 1 41 . 1 . 1 5 5 ILE CG1 C 13 26.961 0.3 . 1 . . . . . 5 ILE CG1 . 51358 1 42 . 1 . 1 5 5 ILE CG2 C 13 17.392 0.3 . 1 . . . . . 5 ILE CG2 . 51358 1 43 . 1 . 1 5 5 ILE CD1 C 13 12.901 0.3 . 1 . . . . . 5 ILE CD1 . 51358 1 44 . 1 . 1 5 5 ILE N N 15 119.506 0.3 . 1 . . . . . 5 ILE N . 51358 1 45 . 1 . 1 6 6 ASN H H 1 8.407 0.020 . 1 . . . . . 6 ASN H . 51358 1 46 . 1 . 1 6 6 ASN HA H 1 4.627 0.020 . 1 . . . . . 6 ASN HA . 51358 1 47 . 1 . 1 6 6 ASN HB2 H 1 2.638 0.020 . 2 . . . . . 6 ASN HB2 . 51358 1 48 . 1 . 1 6 6 ASN HB3 H 1 2.705 0.020 . 2 . . . . . 6 ASN HB3 . 51358 1 49 . 1 . 1 6 6 ASN HD21 H 1 7.532 0.020 . 1 . . . . . 6 ASN HD21 . 51358 1 50 . 1 . 1 6 6 ASN HD22 H 1 6.872 0.020 . 1 . . . . . 6 ASN HD22 . 51358 1 51 . 1 . 1 6 6 ASN CA C 13 53.063 0.3 . 1 . . . . . 6 ASN CA . 51358 1 52 . 1 . 1 6 6 ASN CB C 13 39.079 0.3 . 1 . . . . . 6 ASN CB . 51358 1 53 . 1 . 1 6 6 ASN N N 15 122.665 0.3 . 1 . . . . . 6 ASN N . 51358 1 54 . 1 . 1 6 6 ASN ND2 N 15 113.128 0.3 . 1 . . . . . 6 ASN ND2 . 51358 1 55 . 1 . 1 7 7 SER H H 1 7.859 0.020 . 1 . . . . . 7 SER H . 51358 1 56 . 1 . 1 7 7 SER HA H 1 3.925 0.020 . 1 . . . . . 7 SER HA . 51358 1 57 . 1 . 1 7 7 SER HB2 H 1 3.040 0.020 . 2 . . . . . 7 SER HB2 . 51358 1 58 . 1 . 1 7 7 SER HB3 H 1 3.069 0.020 . 2 . . . . . 7 SER HB3 . 51358 1 59 . 1 . 1 7 7 SER CA C 13 57.345 0.3 . 1 . . . . . 7 SER CA . 51358 1 60 . 1 . 1 7 7 SER CB C 13 63.297 0.3 . 1 . . . . . 7 SER CB . 51358 1 61 . 1 . 1 7 7 SER N N 15 116.697 0.3 . 1 . . . . . 7 SER N . 51358 1 62 . 1 . 1 8 8 ASP H H 1 7.874 0.020 . 1 . . . . . 8 ASP H . 51358 1 63 . 1 . 1 8 8 ASP HB2 H 1 2.419 0.020 . 2 . . . . . 8 ASP HB2 . 51358 1 64 . 1 . 1 8 8 ASP HB3 H 1 2.610 0.020 . 2 . . . . . 8 ASP HB3 . 51358 1 65 . 1 . 1 8 8 ASP CB C 13 40.015 0.3 . 1 . . . . . 8 ASP CB . 51358 1 66 . 1 . 1 8 8 ASP N N 15 123.354 0.3 . 1 . . . . . 8 ASP N . 51358 1 67 . 1 . 1 9 9 PRO HA H 1 4.437 0.020 . 1 . . . . . 9 PRO HA . 51358 1 68 . 1 . 1 9 9 PRO HB2 H 1 1.671 0.020 . 2 . . . . . 9 PRO HB2 . 51358 1 69 . 1 . 1 9 9 PRO HB3 H 1 1.926 0.020 . 2 . . . . . 9 PRO HB3 . 51358 1 70 . 1 . 1 9 9 PRO HG2 H 1 2.063 0.020 . 2 . . . . . 9 PRO HG2 . 51358 1 71 . 1 . 1 9 9 PRO HG3 H 1 2.129 0.020 . 2 . . . . . 9 PRO HG3 . 51358 1 72 . 1 . 1 9 9 PRO HD2 H 1 3.622 0.020 . 2 . . . . . 9 PRO HD2 . 51358 1 73 . 1 . 1 9 9 PRO HD3 H 1 3.925 0.020 . 2 . . . . . 9 PRO HD3 . 51358 1 74 . 1 . 1 9 9 PRO CA C 13 63.340 0.3 . 1 . . . . . 9 PRO CA . 51358 1 75 . 1 . 1 9 9 PRO CB C 13 32.099 0.3 . 1 . . . . . 9 PRO CB . 51358 1 76 . 1 . 1 9 9 PRO CG C 13 27.306 0.3 . 1 . . . . . 9 PRO CG . 51358 1 77 . 1 . 1 9 9 PRO CD C 13 50.432 0.3 . 1 . . . . . 9 PRO CD . 51358 1 78 . 1 . 1 10 10 ILE H H 1 8.208 0.020 . 1 . . . . . 10 ILE H . 51358 1 79 . 1 . 1 10 10 ILE HA H 1 4.181 0.020 . 1 . . . . . 10 ILE HA . 51358 1 80 . 1 . 1 10 10 ILE HB H 1 1.610 0.020 . 1 . . . . . 10 ILE HB . 51358 1 81 . 1 . 1 10 10 ILE HG12 H 1 1.089 0.020 . 2 . . . . . 10 ILE HG12 . 51358 1 82 . 1 . 1 10 10 ILE HG13 H 1 1.736 0.020 . 2 . . . . . 10 ILE HG13 . 51358 1 83 . 1 . 1 10 10 ILE HG21 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51358 1 84 . 1 . 1 10 10 ILE HG22 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51358 1 85 . 1 . 1 10 10 ILE HG23 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51358 1 86 . 1 . 1 10 10 ILE HD11 H 1 0.901 0.020 . 1 . . . . . 10 ILE HD1 . 51358 1 87 . 1 . 1 10 10 ILE HD12 H 1 0.901 0.020 . 1 . . . . . 10 ILE HD1 . 51358 1 88 . 1 . 1 10 10 ILE HD13 H 1 0.901 0.020 . 1 . . . . . 10 ILE HD1 . 51358 1 89 . 1 . 1 10 10 ILE CA C 13 60.116 0.3 . 1 . . . . . 10 ILE CA . 51358 1 90 . 1 . 1 10 10 ILE CB C 13 40.336 0.3 . 1 . . . . . 10 ILE CB . 51358 1 91 . 1 . 1 10 10 ILE CG1 C 13 26.794 0.3 . 1 . . . . . 10 ILE CG1 . 51358 1 92 . 1 . 1 10 10 ILE CG2 C 13 17.168 0.3 . 1 . . . . . 10 ILE CG2 . 51358 1 93 . 1 . 1 10 10 ILE CD1 C 13 12.895 0.3 . 1 . . . . . 10 ILE CD1 . 51358 1 94 . 1 . 1 10 10 ILE N N 15 123.560 0.3 . 1 . . . . . 10 ILE N . 51358 1 95 . 1 . 1 11 11 ASN H H 1 8.679 0.020 . 1 . . . . . 11 ASN H . 51358 1 96 . 1 . 1 11 11 ASN HA H 1 4.655 0.020 . 1 . . . . . 11 ASN HA . 51358 1 97 . 1 . 1 11 11 ASN HB2 H 1 2.612 0.020 . 2 . . . . . 11 ASN HB2 . 51358 1 98 . 1 . 1 11 11 ASN HB3 H 1 2.882 0.020 . 2 . . . . . 11 ASN HB3 . 51358 1 99 . 1 . 1 11 11 ASN HD21 H 1 7.735 0.020 . 1 . . . . . 11 ASN HD21 . 51358 1 100 . 1 . 1 11 11 ASN HD22 H 1 7.009 0.020 . 1 . . . . . 11 ASN HD22 . 51358 1 101 . 1 . 1 11 11 ASN CA C 13 52.460 0.3 . 1 . . . . . 11 ASN CA . 51358 1 102 . 1 . 1 11 11 ASN CB C 13 38.073 0.3 . 1 . . . . . 11 ASN CB . 51358 1 103 . 1 . 1 11 11 ASN N N 15 125.337 0.3 . 1 . . . . . 11 ASN N . 51358 1 104 . 1 . 1 11 11 ASN ND2 N 15 114.350 0.3 . 1 . . . . . 11 ASN ND2 . 51358 1 105 . 1 . 1 12 12 GLY H H 1 8.968 0.020 . 1 . . . . . 12 GLY H . 51358 1 106 . 1 . 1 12 12 GLY HA2 H 1 2.893 0.020 . 2 . . . . . 12 GLY HA2 . 51358 1 107 . 1 . 1 12 12 GLY HA3 H 1 4.045 0.020 . 2 . . . . . 12 GLY HA3 . 51358 1 108 . 1 . 1 12 12 GLY CA C 13 45.493 0.3 . 1 . . . . . 12 GLY CA . 51358 1 109 . 1 . 1 12 12 GLY N N 15 106.995 0.3 . 1 . . . . . 12 GLY N . 51358 1 110 . 1 . 1 13 13 GLY H H 1 8.816 0.020 . 1 . . . . . 13 GLY H . 51358 1 111 . 1 . 1 13 13 GLY HA2 H 1 3.436 0.020 . 2 . . . . . 13 GLY HA2 . 51358 1 112 . 1 . 1 13 13 GLY HA3 H 1 4.231 0.020 . 2 . . . . . 13 GLY HA3 . 51358 1 113 . 1 . 1 13 13 GLY CA C 13 43.875 0.3 . 1 . . . . . 13 GLY CA . 51358 1 114 . 1 . 1 13 13 GLY N N 15 111.806 0.3 . 1 . . . . . 13 GLY N . 51358 1 115 . 1 . 1 14 14 TRP H H 1 8.215 0.020 . 1 . . . . . 14 TRP H . 51358 1 116 . 1 . 1 14 14 TRP HA H 1 4.867 0.020 . 1 . . . . . 14 TRP HA . 51358 1 117 . 1 . 1 14 14 TRP HE1 H 1 9.494 0.020 . 1 . . . . . 14 TRP HE1 . 51358 1 118 . 1 . 1 14 14 TRP CA C 13 57.286 0.3 . 1 . . . . . 14 TRP CA . 51358 1 119 . 1 . 1 14 14 TRP N N 15 121.930 0.3 . 1 . . . . . 14 TRP N . 51358 1 120 . 1 . 1 14 14 TRP NE1 N 15 127.244 0.3 . 1 . . . . . 14 TRP NE1 . 51358 1 121 . 1 . 1 15 15 GLY H H 1 9.272 0.020 . 1 . . . . . 15 GLY H . 51358 1 122 . 1 . 1 15 15 GLY HA2 H 1 4.250 0.020 . 2 . . . . . 15 GLY HA2 . 51358 1 123 . 1 . 1 15 15 GLY HA3 H 1 4.286 0.020 . 2 . . . . . 15 GLY HA3 . 51358 1 124 . 1 . 1 15 15 GLY CA C 13 44.285 0.3 . 1 . . . . . 15 GLY CA . 51358 1 125 . 1 . 1 15 15 GLY N N 15 111.397 0.3 . 1 . . . . . 15 GLY N . 51358 1 126 . 1 . 1 16 16 PRO HA H 1 4.325 0.020 . 1 . . . . . 16 PRO HA . 51358 1 127 . 1 . 1 16 16 PRO HB2 H 1 1.862 0.020 . 2 . . . . . 16 PRO HB2 . 51358 1 128 . 1 . 1 16 16 PRO HB3 H 1 2.263 0.020 . 2 . . . . . 16 PRO HB3 . 51358 1 129 . 1 . 1 16 16 PRO HG2 H 1 1.959 0.020 . 2 . . . . . 16 PRO HG2 . 51358 1 130 . 1 . 1 16 16 PRO HG3 H 1 1.990 0.020 . 2 . . . . . 16 PRO HG3 . 51358 1 131 . 1 . 1 16 16 PRO HD2 H 1 3.526 0.020 . 2 . . . . . 16 PRO HD2 . 51358 1 132 . 1 . 1 16 16 PRO HD3 H 1 3.642 0.020 . 2 . . . . . 16 PRO HD3 . 51358 1 133 . 1 . 1 16 16 PRO CA C 13 61.870 0.3 . 1 . . . . . 16 PRO CA . 51358 1 134 . 1 . 1 16 16 PRO CB C 13 32.225 0.3 . 1 . . . . . 16 PRO CB . 51358 1 135 . 1 . 1 16 16 PRO CG C 13 26.923 0.3 . 1 . . . . . 16 PRO CG . 51358 1 136 . 1 . 1 16 16 PRO CD C 13 49.271 0.3 . 1 . . . . . 16 PRO CD . 51358 1 137 . 1 . 1 17 17 TRP H H 1 8.206 0.020 . 1 . . . . . 17 TRP H . 51358 1 138 . 1 . 1 17 17 TRP HA H 1 4.396 0.020 . 1 . . . . . 17 TRP HA . 51358 1 139 . 1 . 1 17 17 TRP HE1 H 1 9.797 0.020 . 1 . . . . . 17 TRP HE1 . 51358 1 140 . 1 . 1 17 17 TRP CA C 13 57.540 0.3 . 1 . . . . . 17 TRP CA . 51358 1 141 . 1 . 1 17 17 TRP N N 15 120.356 0.3 . 1 . . . . . 17 TRP N . 51358 1 142 . 1 . 1 17 17 TRP NE1 N 15 128.923 0.3 . 1 . . . . . 17 TRP NE1 . 51358 1 143 . 1 . 1 18 18 SER H H 1 9.367 0.020 . 1 . . . . . 18 SER H . 51358 1 144 . 1 . 1 18 18 SER HA H 1 4.655 0.020 . 1 . . . . . 18 SER HA . 51358 1 145 . 1 . 1 18 18 SER HB2 H 1 4.034 0.020 . 2 . . . . . 18 SER HB2 . 51358 1 146 . 1 . 1 18 18 SER HB3 H 1 4.448 0.020 . 2 . . . . . 18 SER HB3 . 51358 1 147 . 1 . 1 18 18 SER CA C 13 57.704 0.3 . 1 . . . . . 18 SER CA . 51358 1 148 . 1 . 1 18 18 SER CB C 13 62.995 0.3 . 1 . . . . . 18 SER CB . 51358 1 149 . 1 . 1 18 18 SER N N 15 119.810 0.3 . 1 . . . . . 18 SER N . 51358 1 150 . 1 . 1 19 19 PRO HA H 1 4.428 0.020 . 1 . . . . . 19 PRO HA . 51358 1 151 . 1 . 1 19 19 PRO HB2 H 1 1.772 0.020 . 2 . . . . . 19 PRO HB2 . 51358 1 152 . 1 . 1 19 19 PRO HB3 H 1 2.440 0.020 . 2 . . . . . 19 PRO HB3 . 51358 1 153 . 1 . 1 19 19 PRO HG2 H 1 1.994 0.020 . 2 . . . . . 19 PRO HG2 . 51358 1 154 . 1 . 1 19 19 PRO HG3 H 1 2.068 0.020 . 2 . . . . . 19 PRO HG3 . 51358 1 155 . 1 . 1 19 19 PRO HD2 H 1 3.648 0.020 . 2 . . . . . 19 PRO HD2 . 51358 1 156 . 1 . 1 19 19 PRO HD3 H 1 3.845 0.020 . 2 . . . . . 19 PRO HD3 . 51358 1 157 . 1 . 1 19 19 PRO CA C 13 62.807 0.3 . 1 . . . . . 19 PRO CA . 51358 1 158 . 1 . 1 19 19 PRO CB C 13 31.864 0.3 . 1 . . . . . 19 PRO CB . 51358 1 159 . 1 . 1 19 19 PRO CG C 13 27.894 0.3 . 1 . . . . . 19 PRO CG . 51358 1 160 . 1 . 1 19 19 PRO CD C 13 50.169 0.3 . 1 . . . . . 19 PRO CD . 51358 1 161 . 1 . 1 20 20 TRP H H 1 8.174 0.020 . 1 . . . . . 20 TRP H . 51358 1 162 . 1 . 1 20 20 TRP HA H 1 4.495 0.020 . 1 . . . . . 20 TRP HA . 51358 1 163 . 1 . 1 20 20 TRP HE1 H 1 9.889 0.020 . 1 . . . . . 20 TRP HE1 . 51358 1 164 . 1 . 1 20 20 TRP CA C 13 57.759 0.3 . 1 . . . . . 20 TRP CA . 51358 1 165 . 1 . 1 20 20 TRP N N 15 124.030 0.3 . 1 . . . . . 20 TRP N . 51358 1 166 . 1 . 1 20 20 TRP NE1 N 15 128.851 0.3 . 1 . . . . . 20 TRP NE1 . 51358 1 167 . 1 . 1 21 21 ASP H H 1 9.016 0.020 . 1 . . . . . 21 ASP H . 51358 1 168 . 1 . 1 21 21 ASP HA H 1 4.680 0.020 . 1 . . . . . 21 ASP HA . 51358 1 169 . 1 . 1 21 21 ASP HB2 H 1 3.080 0.020 . 1 . . . . . 21 ASP HB2 . 51358 1 170 . 1 . 1 21 21 ASP HB3 H 1 3.080 0.020 . 1 . . . . . 21 ASP HB3 . 51358 1 171 . 1 . 1 21 21 ASP CA C 13 52.857 0.3 . 1 . . . . . 21 ASP CA . 51358 1 172 . 1 . 1 21 21 ASP CB C 13 40.967 0.3 . 1 . . . . . 21 ASP CB . 51358 1 173 . 1 . 1 21 21 ASP N N 15 123.689 0.3 . 1 . . . . . 21 ASP N . 51358 1 174 . 1 . 1 22 22 ILE H H 1 7.958 0.020 . 1 . . . . . 22 ILE H . 51358 1 175 . 1 . 1 22 22 ILE HA H 1 3.942 0.020 . 1 . . . . . 22 ILE HA . 51358 1 176 . 1 . 1 22 22 ILE HB H 1 1.792 0.020 . 1 . . . . . 22 ILE HB . 51358 1 177 . 1 . 1 22 22 ILE HG12 H 1 1.291 0.020 . 2 . . . . . 22 ILE HG12 . 51358 1 178 . 1 . 1 22 22 ILE HG13 H 1 1.563 0.020 . 2 . . . . . 22 ILE HG13 . 51358 1 179 . 1 . 1 22 22 ILE HG21 H 1 0.991 0.020 . 1 . . . . . 22 ILE HG2 . 51358 1 180 . 1 . 1 22 22 ILE HG22 H 1 0.991 0.020 . 1 . . . . . 22 ILE HG2 . 51358 1 181 . 1 . 1 22 22 ILE HG23 H 1 0.991 0.020 . 1 . . . . . 22 ILE HG2 . 51358 1 182 . 1 . 1 22 22 ILE HD11 H 1 0.886 0.020 . 1 . . . . . 22 ILE HD1 . 51358 1 183 . 1 . 1 22 22 ILE HD12 H 1 0.886 0.020 . 1 . . . . . 22 ILE HD1 . 51358 1 184 . 1 . 1 22 22 ILE HD13 H 1 0.886 0.020 . 1 . . . . . 22 ILE HD1 . 51358 1 185 . 1 . 1 22 22 ILE CA C 13 61.471 0.3 . 1 . . . . . 22 ILE CA . 51358 1 186 . 1 . 1 22 22 ILE CB C 13 38.238 0.3 . 1 . . . . . 22 ILE CB . 51358 1 187 . 1 . 1 22 22 ILE CG1 C 13 27.777 0.3 . 1 . . . . . 22 ILE CG1 . 51358 1 188 . 1 . 1 22 22 ILE CG2 C 13 17.263 0.3 . 1 . . . . . 22 ILE CG2 . 51358 1 189 . 1 . 1 22 22 ILE CD1 C 13 12.771 0.3 . 1 . . . . . 22 ILE CD1 . 51358 1 190 . 1 . 1 22 22 ILE N N 15 117.146 0.3 . 1 . . . . . 22 ILE N . 51358 1 191 . 1 . 1 23 23 CYS H H 1 8.649 0.020 . 1 . . . . . 23 CYS H . 51358 1 192 . 1 . 1 23 23 CYS HA H 1 4.260 0.020 . 1 . . . . . 23 CYS HA . 51358 1 193 . 1 . 1 23 23 CYS CA C 13 57.093 0.3 . 1 . . . . . 23 CYS CA . 51358 1 194 . 1 . 1 23 23 CYS N N 15 124.104 0.3 . 1 . . . . . 23 CYS N . 51358 1 195 . 1 . 1 24 24 SER H H 1 8.467 0.020 . 1 . . . . . 24 SER H . 51358 1 196 . 1 . 1 24 24 SER HA H 1 4.138 0.020 . 1 . . . . . 24 SER HA . 51358 1 197 . 1 . 1 24 24 SER CA C 13 61.361 0.3 . 1 . . . . . 24 SER CA . 51358 1 198 . 1 . 1 24 24 SER N N 15 123.435 0.3 . 1 . . . . . 24 SER N . 51358 1 199 . 1 . 1 25 25 VAL H H 1 6.969 0.020 . 1 . . . . . 25 VAL H . 51358 1 200 . 1 . 1 25 25 VAL HA H 1 4.891 0.020 . 1 . . . . . 25 VAL HA . 51358 1 201 . 1 . 1 25 25 VAL HB H 1 2.408 0.020 . 1 . . . . . 25 VAL HB . 51358 1 202 . 1 . 1 25 25 VAL HG11 H 1 0.491 0.020 . 2 . . . . . 25 VAL HG1 . 51358 1 203 . 1 . 1 25 25 VAL HG12 H 1 0.491 0.020 . 2 . . . . . 25 VAL HG1 . 51358 1 204 . 1 . 1 25 25 VAL HG13 H 1 0.491 0.020 . 2 . . . . . 25 VAL HG1 . 51358 1 205 . 1 . 1 25 25 VAL HG21 H 1 1.005 0.020 . 2 . . . . . 25 VAL HG2 . 51358 1 206 . 1 . 1 25 25 VAL HG22 H 1 1.005 0.020 . 2 . . . . . 25 VAL HG2 . 51358 1 207 . 1 . 1 25 25 VAL HG23 H 1 1.005 0.020 . 2 . . . . . 25 VAL HG2 . 51358 1 208 . 1 . 1 25 25 VAL CA C 13 58.978 0.3 . 1 . . . . . 25 VAL CA . 51358 1 209 . 1 . 1 25 25 VAL CB C 13 36.797 0.3 . 1 . . . . . 25 VAL CB . 51358 1 210 . 1 . 1 25 25 VAL CG1 C 13 18.628 0.3 . 2 . . . . . 25 VAL CG1 . 51358 1 211 . 1 . 1 25 25 VAL CG2 C 13 22.244 0.3 . 2 . . . . . 25 VAL CG2 . 51358 1 212 . 1 . 1 25 25 VAL N N 15 111.202 0.3 . 1 . . . . . 25 VAL N . 51358 1 213 . 1 . 1 26 26 THR H H 1 9.429 0.020 . 1 . . . . . 26 THR H . 51358 1 214 . 1 . 1 26 26 THR HA H 1 4.440 0.020 . 1 . . . . . 26 THR HA . 51358 1 215 . 1 . 1 26 26 THR HB H 1 4.453 0.020 . 1 . . . . . 26 THR HB . 51358 1 216 . 1 . 1 26 26 THR HG21 H 1 1.170 0.020 . 1 . . . . . 26 THR HG2 . 51358 1 217 . 1 . 1 26 26 THR HG22 H 1 1.170 0.020 . 1 . . . . . 26 THR HG2 . 51358 1 218 . 1 . 1 26 26 THR HG23 H 1 1.170 0.020 . 1 . . . . . 26 THR HG2 . 51358 1 219 . 1 . 1 26 26 THR CA C 13 61.352 0.3 . 1 . . . . . 26 THR CA . 51358 1 220 . 1 . 1 26 26 THR CB C 13 71.282 0.3 . 1 . . . . . 26 THR CB . 51358 1 221 . 1 . 1 26 26 THR CG2 C 13 16.943 0.3 . 1 . . . . . 26 THR CG2 . 51358 1 222 . 1 . 1 26 26 THR N N 15 107.869 0.3 . 1 . . . . . 26 THR N . 51358 1 223 . 1 . 1 27 27 CYS H H 1 7.633 0.020 . 1 . . . . . 27 CYS H . 51358 1 224 . 1 . 1 27 27 CYS HB2 H 1 2.991 0.020 . 2 . . . . . 27 CYS HB2 . 51358 1 225 . 1 . 1 27 27 CYS HB3 H 1 3.646 0.020 . 2 . . . . . 27 CYS HB3 . 51358 1 226 . 1 . 1 27 27 CYS CB C 13 44.297 0.3 . 1 . . . . . 27 CYS CB . 51358 1 227 . 1 . 1 27 27 CYS N N 15 113.376 0.3 . 1 . . . . . 27 CYS N . 51358 1 228 . 1 . 1 28 28 GLY H H 1 9.178 0.020 . 1 . . . . . 28 GLY H . 51358 1 229 . 1 . 1 28 28 GLY HA2 H 1 3.778 0.020 . 2 . . . . . 28 GLY HA2 . 51358 1 230 . 1 . 1 28 28 GLY HA3 H 1 4.061 0.020 . 2 . . . . . 28 GLY HA3 . 51358 1 231 . 1 . 1 28 28 GLY CA C 13 45.936 0.3 . 1 . . . . . 28 GLY CA . 51358 1 232 . 1 . 1 28 28 GLY N N 15 108.601 0.3 . 1 . . . . . 28 GLY N . 51358 1 233 . 1 . 1 29 29 GLY H H 1 8.396 0.020 . 1 . . . . . 29 GLY H . 51358 1 234 . 1 . 1 29 29 GLY HA2 H 1 3.126 0.020 . 2 . . . . . 29 GLY HA2 . 51358 1 235 . 1 . 1 29 29 GLY HA3 H 1 4.284 0.020 . 2 . . . . . 29 GLY HA3 . 51358 1 236 . 1 . 1 29 29 GLY CA C 13 45.651 0.3 . 1 . . . . . 29 GLY CA . 51358 1 237 . 1 . 1 29 29 GLY N N 15 109.493 0.3 . 1 . . . . . 29 GLY N . 51358 1 238 . 1 . 1 30 30 GLY H H 1 8.575 0.020 . 1 . . . . . 30 GLY H . 51358 1 239 . 1 . 1 30 30 GLY HA2 H 1 3.693 0.020 . 2 . . . . . 30 GLY HA2 . 51358 1 240 . 1 . 1 30 30 GLY HA3 H 1 4.441 0.020 . 2 . . . . . 30 GLY HA3 . 51358 1 241 . 1 . 1 30 30 GLY CA C 13 44.525 0.3 . 1 . . . . . 30 GLY CA . 51358 1 242 . 1 . 1 30 30 GLY N N 15 115.625 0.3 . 1 . . . . . 30 GLY N . 51358 1 243 . 1 . 1 31 31 VAL H H 1 8.700 0.020 . 1 . . . . . 31 VAL H . 51358 1 244 . 1 . 1 31 31 VAL HA H 1 5.235 0.020 . 1 . . . . . 31 VAL HA . 51358 1 245 . 1 . 1 31 31 VAL HB H 1 1.934 0.020 . 1 . . . . . 31 VAL HB . 51358 1 246 . 1 . 1 31 31 VAL HG11 H 1 0.848 0.020 . 2 . . . . . 31 VAL HG1 . 51358 1 247 . 1 . 1 31 31 VAL HG12 H 1 0.848 0.020 . 2 . . . . . 31 VAL HG1 . 51358 1 248 . 1 . 1 31 31 VAL HG13 H 1 0.848 0.020 . 2 . . . . . 31 VAL HG1 . 51358 1 249 . 1 . 1 31 31 VAL HG21 H 1 0.838 0.020 . 2 . . . . . 31 VAL HG2 . 51358 1 250 . 1 . 1 31 31 VAL HG22 H 1 0.838 0.020 . 2 . . . . . 31 VAL HG2 . 51358 1 251 . 1 . 1 31 31 VAL HG23 H 1 0.838 0.020 . 2 . . . . . 31 VAL HG2 . 51358 1 252 . 1 . 1 31 31 VAL CA C 13 60.168 0.3 . 1 . . . . . 31 VAL CA . 51358 1 253 . 1 . 1 31 31 VAL CB C 13 36.446 0.3 . 1 . . . . . 31 VAL CB . 51358 1 254 . 1 . 1 31 31 VAL CG1 C 13 20.016 0.3 . 2 . . . . . 31 VAL CG1 . 51358 1 255 . 1 . 1 31 31 VAL CG2 C 13 21.085 0.3 . 2 . . . . . 31 VAL CG2 . 51358 1 256 . 1 . 1 31 31 VAL N N 15 117.351 0.3 . 1 . . . . . 31 VAL N . 51358 1 257 . 1 . 1 32 32 GLN H H 1 8.584 0.020 . 1 . . . . . 32 GLN H . 51358 1 258 . 1 . 1 32 32 GLN HA H 1 5.048 0.020 . 1 . . . . . 32 GLN HA . 51358 1 259 . 1 . 1 32 32 GLN HE21 H 1 7.790 0.020 . 1 . . . . . 32 GLN HE21 . 51358 1 260 . 1 . 1 32 32 GLN HE22 H 1 6.802 0.020 . 1 . . . . . 32 GLN HE22 . 51358 1 261 . 1 . 1 32 32 GLN CA C 13 53.787 0.3 . 1 . . . . . 32 GLN CA . 51358 1 262 . 1 . 1 32 32 GLN N N 15 120.681 0.3 . 1 . . . . . 32 GLN N . 51358 1 263 . 1 . 1 32 32 GLN NE2 N 15 110.932 0.3 . 1 . . . . . 32 GLN NE2 . 51358 1 264 . 1 . 1 33 33 LYS H H 1 8.839 0.020 . 1 . . . . . 33 LYS H . 51358 1 265 . 1 . 1 33 33 LYS HA H 1 6.040 0.020 . 1 . . . . . 33 LYS HA . 51358 1 266 . 1 . 1 33 33 LYS HB2 H 1 1.853 0.020 . 1 . . . . . 33 LYS HB2 . 51358 1 267 . 1 . 1 33 33 LYS HB3 H 1 1.853 0.020 . 1 . . . . . 33 LYS HB3 . 51358 1 268 . 1 . 1 33 33 LYS HG2 H 1 1.352 0.020 . 2 . . . . . 33 LYS HG2 . 51358 1 269 . 1 . 1 33 33 LYS HG3 H 1 1.557 0.020 . 2 . . . . . 33 LYS HG3 . 51358 1 270 . 1 . 1 33 33 LYS HD2 H 1 1.627 0.020 . 1 . . . . . 33 LYS HD2 . 51358 1 271 . 1 . 1 33 33 LYS HD3 H 1 1.627 0.020 . 1 . . . . . 33 LYS HD3 . 51358 1 272 . 1 . 1 33 33 LYS HE2 H 1 2.970 0.020 . 1 . . . . . 33 LYS HE2 . 51358 1 273 . 1 . 1 33 33 LYS HE3 H 1 2.970 0.020 . 1 . . . . . 33 LYS HE3 . 51358 1 274 . 1 . 1 33 33 LYS CA C 13 54.960 0.3 . 1 . . . . . 33 LYS CA . 51358 1 275 . 1 . 1 33 33 LYS CB C 13 37.220 0.3 . 1 . . . . . 33 LYS CB . 51358 1 276 . 1 . 1 33 33 LYS CG C 13 24.038 0.3 . 1 . . . . . 33 LYS CG . 51358 1 277 . 1 . 1 33 33 LYS CD C 13 29.619 0.3 . 1 . . . . . 33 LYS CD . 51358 1 278 . 1 . 1 33 33 LYS CE C 13 42.073 0.3 . 1 . . . . . 33 LYS CE . 51358 1 279 . 1 . 1 33 33 LYS N N 15 120.201 0.3 . 1 . . . . . 33 LYS N . 51358 1 280 . 1 . 1 34 34 ARG H H 1 8.473 0.020 . 1 . . . . . 34 ARG H . 51358 1 281 . 1 . 1 34 34 ARG HA H 1 4.550 0.020 . 1 . . . . . 34 ARG HA . 51358 1 282 . 1 . 1 34 34 ARG CA C 13 54.488 0.3 . 1 . . . . . 34 ARG CA . 51358 1 283 . 1 . 1 34 34 ARG CB C 13 33.060 0.3 . 1 . . . . . 34 ARG CB . 51358 1 284 . 1 . 1 34 34 ARG N N 15 117.526 0.3 . 1 . . . . . 34 ARG N . 51358 1 285 . 1 . 1 35 35 SER H H 1 8.578 0.020 . 1 . . . . . 35 SER H . 51358 1 286 . 1 . 1 35 35 SER HA H 1 5.993 0.020 . 1 . . . . . 35 SER HA . 51358 1 287 . 1 . 1 35 35 SER HB2 H 1 3.864 0.020 . 1 . . . . . 35 SER HB2 . 51358 1 288 . 1 . 1 35 35 SER HB3 H 1 3.864 0.020 . 1 . . . . . 35 SER HB3 . 51358 1 289 . 1 . 1 35 35 SER CA C 13 57.638 0.3 . 1 . . . . . 35 SER CA . 51358 1 290 . 1 . 1 35 35 SER CB C 13 67.650 0.3 . 1 . . . . . 35 SER CB . 51358 1 291 . 1 . 1 35 35 SER N N 15 113.105 0.3 . 1 . . . . . 35 SER N . 51358 1 292 . 1 . 1 36 36 ARG H H 1 8.507 0.020 . 1 . . . . . 36 ARG H . 51358 1 293 . 1 . 1 36 36 ARG CB C 13 32.727 0.3 . 1 . . . . . 36 ARG CB . 51358 1 294 . 1 . 1 36 36 ARG N N 15 118.052 0.3 . 1 . . . . . 36 ARG N . 51358 1 295 . 1 . 1 37 37 LEU H H 1 8.490 0.020 . 1 . . . . . 37 LEU H . 51358 1 296 . 1 . 1 37 37 LEU HA H 1 4.920 0.020 . 1 . . . . . 37 LEU HA . 51358 1 297 . 1 . 1 37 37 LEU HB2 H 1 1.205 0.020 . 2 . . . . . 37 LEU HB2 . 51358 1 298 . 1 . 1 37 37 LEU HB3 H 1 1.563 0.020 . 2 . . . . . 37 LEU HB3 . 51358 1 299 . 1 . 1 37 37 LEU HD11 H 1 0.904 0.020 . 2 . . . . . 37 LEU HD1 . 51358 1 300 . 1 . 1 37 37 LEU HD12 H 1 0.904 0.020 . 2 . . . . . 37 LEU HD1 . 51358 1 301 . 1 . 1 37 37 LEU HD13 H 1 0.904 0.020 . 2 . . . . . 37 LEU HD1 . 51358 1 302 . 1 . 1 37 37 LEU HD21 H 1 0.864 0.020 . 2 . . . . . 37 LEU HD2 . 51358 1 303 . 1 . 1 37 37 LEU HD22 H 1 0.864 0.020 . 2 . . . . . 37 LEU HD2 . 51358 1 304 . 1 . 1 37 37 LEU HD23 H 1 0.864 0.020 . 2 . . . . . 37 LEU HD2 . 51358 1 305 . 1 . 1 37 37 LEU CA C 13 52.944 0.3 . 1 . . . . . 37 LEU CA . 51358 1 306 . 1 . 1 37 37 LEU CB C 13 45.992 0.3 . 1 . . . . . 37 LEU CB . 51358 1 307 . 1 . 1 37 37 LEU CD1 C 13 23.647 0.3 . 2 . . . . . 37 LEU CD1 . 51358 1 308 . 1 . 1 37 37 LEU CD2 C 13 25.479 0.3 . 2 . . . . . 37 LEU CD2 . 51358 1 309 . 1 . 1 37 37 LEU N N 15 117.732 0.3 . 1 . . . . . 37 LEU N . 51358 1 310 . 1 . 1 38 38 CYS H H 1 9.137 0.020 . 1 . . . . . 38 CYS H . 51358 1 311 . 1 . 1 38 38 CYS HA H 1 4.712 0.020 . 1 . . . . . 38 CYS HA . 51358 1 312 . 1 . 1 38 38 CYS HB2 H 1 2.237 0.020 . 2 . . . . . 38 CYS HB2 . 51358 1 313 . 1 . 1 38 38 CYS HB3 H 1 2.933 0.020 . 2 . . . . . 38 CYS HB3 . 51358 1 314 . 1 . 1 38 38 CYS CA C 13 52.448 0.3 . 1 . . . . . 38 CYS CA . 51358 1 315 . 1 . 1 38 38 CYS CB C 13 36.547 0.3 . 1 . . . . . 38 CYS CB . 51358 1 316 . 1 . 1 38 38 CYS N N 15 124.254 0.3 . 1 . . . . . 38 CYS N . 51358 1 317 . 1 . 1 39 39 ASN H H 1 7.509 0.020 . 1 . . . . . 39 ASN H . 51358 1 318 . 1 . 1 39 39 ASN HA H 1 4.560 0.020 . 1 . . . . . 39 ASN HA . 51358 1 319 . 1 . 1 39 39 ASN HB2 H 1 2.411 0.020 . 2 . . . . . 39 ASN HB2 . 51358 1 320 . 1 . 1 39 39 ASN HB3 H 1 3.169 0.020 . 2 . . . . . 39 ASN HB3 . 51358 1 321 . 1 . 1 39 39 ASN HD21 H 1 6.592 0.020 . 1 . . . . . 39 ASN HD21 . 51358 1 322 . 1 . 1 39 39 ASN HD22 H 1 7.508 0.020 . 1 . . . . . 39 ASN HD22 . 51358 1 323 . 1 . 1 39 39 ASN CA C 13 50.942 0.3 . 1 . . . . . 39 ASN CA . 51358 1 324 . 1 . 1 39 39 ASN CB C 13 38.759 0.3 . 1 . . . . . 39 ASN CB . 51358 1 325 . 1 . 1 39 39 ASN N N 15 121.147 0.3 . 1 . . . . . 39 ASN N . 51358 1 326 . 1 . 1 39 39 ASN ND2 N 15 108.273 0.3 . 1 . . . . . 39 ASN ND2 . 51358 1 327 . 1 . 1 40 40 ASN H H 1 8.629 0.020 . 1 . . . . . 40 ASN H . 51358 1 328 . 1 . 1 40 40 ASN HA H 1 5.096 0.020 . 1 . . . . . 40 ASN HA . 51358 1 329 . 1 . 1 40 40 ASN HB2 H 1 2.127 0.020 . 2 . . . . . 40 ASN HB2 . 51358 1 330 . 1 . 1 40 40 ASN HB3 H 1 2.428 0.020 . 2 . . . . . 40 ASN HB3 . 51358 1 331 . 1 . 1 40 40 ASN HD21 H 1 7.063 0.020 . 1 . . . . . 40 ASN HD21 . 51358 1 332 . 1 . 1 40 40 ASN HD22 H 1 6.807 0.020 . 1 . . . . . 40 ASN HD22 . 51358 1 333 . 1 . 1 40 40 ASN CA C 13 50.855 0.3 . 1 . . . . . 40 ASN CA . 51358 1 334 . 1 . 1 40 40 ASN CB C 13 39.337 0.3 . 1 . . . . . 40 ASN CB . 51358 1 335 . 1 . 1 40 40 ASN N N 15 120.052 0.3 . 1 . . . . . 40 ASN N . 51358 1 336 . 1 . 1 40 40 ASN ND2 N 15 110.371 0.3 . 1 . . . . . 40 ASN ND2 . 51358 1 337 . 1 . 1 41 41 PRO HA H 1 4.312 0.020 . 1 . . . . . 41 PRO HA . 51358 1 338 . 1 . 1 41 41 PRO HB2 H 1 2.014 0.020 . 2 . . . . . 41 PRO HB2 . 51358 1 339 . 1 . 1 41 41 PRO HB3 H 1 2.077 0.020 . 2 . . . . . 41 PRO HB3 . 51358 1 340 . 1 . 1 41 41 PRO HG2 H 1 1.690 0.020 . 2 . . . . . 41 PRO HG2 . 51358 1 341 . 1 . 1 41 41 PRO HG3 H 1 1.736 0.020 . 2 . . . . . 41 PRO HG3 . 51358 1 342 . 1 . 1 41 41 PRO HD2 H 1 3.265 0.020 . 2 . . . . . 41 PRO HD2 . 51358 1 343 . 1 . 1 41 41 PRO HD3 H 1 3.361 0.020 . 2 . . . . . 41 PRO HD3 . 51358 1 344 . 1 . 1 41 41 PRO CA C 13 62.332 0.3 . 1 . . . . . 41 PRO CA . 51358 1 345 . 1 . 1 41 41 PRO CB C 13 34.274 0.3 . 1 . . . . . 41 PRO CB . 51358 1 346 . 1 . 1 41 41 PRO CG C 13 23.898 0.3 . 1 . . . . . 41 PRO CG . 51358 1 347 . 1 . 1 41 41 PRO CD C 13 49.692 0.3 . 1 . . . . . 41 PRO CD . 51358 1 348 . 1 . 1 42 42 ALA H H 1 7.978 0.020 . 1 . . . . . 42 ALA H . 51358 1 349 . 1 . 1 42 42 ALA HA H 1 4.669 0.020 . 1 . . . . . 42 ALA HA . 51358 1 350 . 1 . 1 42 42 ALA HB1 H 1 1.215 0.020 . 1 . . . . . 42 ALA HB . 51358 1 351 . 1 . 1 42 42 ALA HB2 H 1 1.215 0.020 . 1 . . . . . 42 ALA HB . 51358 1 352 . 1 . 1 42 42 ALA HB3 H 1 1.215 0.020 . 1 . . . . . 42 ALA HB . 51358 1 353 . 1 . 1 42 42 ALA CA C 13 49.814 0.3 . 1 . . . . . 42 ALA CA . 51358 1 354 . 1 . 1 42 42 ALA CB C 13 16.863 0.3 . 1 . . . . . 42 ALA CB . 51358 1 355 . 1 . 1 42 42 ALA N N 15 119.381 0.3 . 1 . . . . . 42 ALA N . 51358 1 356 . 1 . 1 43 43 PRO HA H 1 4.419 0.020 . 1 . . . . . 43 PRO HA . 51358 1 357 . 1 . 1 43 43 PRO HB2 H 1 1.536 0.020 . 2 . . . . . 43 PRO HB2 . 51358 1 358 . 1 . 1 43 43 PRO HB3 H 1 1.839 0.020 . 2 . . . . . 43 PRO HB3 . 51358 1 359 . 1 . 1 43 43 PRO HG2 H 1 1.793 0.020 . 2 . . . . . 43 PRO HG2 . 51358 1 360 . 1 . 1 43 43 PRO HG3 H 1 2.063 0.020 . 2 . . . . . 43 PRO HG3 . 51358 1 361 . 1 . 1 43 43 PRO HD2 H 1 3.494 0.020 . 2 . . . . . 43 PRO HD2 . 51358 1 362 . 1 . 1 43 43 PRO HD3 H 1 3.802 0.020 . 2 . . . . . 43 PRO HD3 . 51358 1 363 . 1 . 1 43 43 PRO CA C 13 62.046 0.3 . 1 . . . . . 43 PRO CA . 51358 1 364 . 1 . 1 43 43 PRO CB C 13 30.913 0.3 . 1 . . . . . 43 PRO CB . 51358 1 365 . 1 . 1 43 43 PRO CG C 13 28.031 0.3 . 1 . . . . . 43 PRO CG . 51358 1 366 . 1 . 1 43 43 PRO CD C 13 49.773 0.3 . 1 . . . . . 43 PRO CD . 51358 1 367 . 1 . 1 44 44 GLN H H 1 8.697 0.020 . 1 . . . . . 44 GLN H . 51358 1 368 . 1 . 1 44 44 GLN HA H 1 4.415 0.020 . 1 . . . . . 44 GLN HA . 51358 1 369 . 1 . 1 44 44 GLN HB2 H 1 1.328 0.020 . 2 . . . . . 44 GLN HB2 . 51358 1 370 . 1 . 1 44 44 GLN HB3 H 1 1.386 0.020 . 2 . . . . . 44 GLN HB3 . 51358 1 371 . 1 . 1 44 44 GLN HG2 H 1 1.755 0.020 . 2 . . . . . 44 GLN HG2 . 51358 1 372 . 1 . 1 44 44 GLN HG3 H 1 1.998 0.020 . 2 . . . . . 44 GLN HG3 . 51358 1 373 . 1 . 1 44 44 GLN HE21 H 1 7.460 0.020 . 1 . . . . . 44 GLN HE21 . 51358 1 374 . 1 . 1 44 44 GLN HE22 H 1 6.804 0.020 . 1 . . . . . 44 GLN HE22 . 51358 1 375 . 1 . 1 44 44 GLN CA C 13 54.892 0.3 . 1 . . . . . 44 GLN CA . 51358 1 376 . 1 . 1 44 44 GLN CB C 13 35.217 0.3 . 1 . . . . . 44 GLN CB . 51358 1 377 . 1 . 1 44 44 GLN CG C 13 33.797 0.3 . 1 . . . . . 44 GLN CG . 51358 1 378 . 1 . 1 44 44 GLN N N 15 120.386 0.3 . 1 . . . . . 44 GLN N . 51358 1 379 . 1 . 1 44 44 GLN NE2 N 15 111.702 0.3 . 1 . . . . . 44 GLN NE2 . 51358 1 380 . 1 . 1 45 45 PHE H H 1 9.079 0.020 . 1 . . . . . 45 PHE H . 51358 1 381 . 1 . 1 45 45 PHE HA H 1 4.350 0.020 . 1 . . . . . 45 PHE HA . 51358 1 382 . 1 . 1 45 45 PHE HB2 H 1 3.020 0.020 . 2 . . . . . 45 PHE HB2 . 51358 1 383 . 1 . 1 45 45 PHE HB3 H 1 3.153 0.020 . 2 . . . . . 45 PHE HB3 . 51358 1 384 . 1 . 1 45 45 PHE CA C 13 57.579 0.3 . 1 . . . . . 45 PHE CA . 51358 1 385 . 1 . 1 45 45 PHE CB C 13 36.186 0.3 . 1 . . . . . 45 PHE CB . 51358 1 386 . 1 . 1 45 45 PHE N N 15 120.892 0.3 . 1 . . . . . 45 PHE N . 51358 1 387 . 1 . 1 46 46 GLY H H 1 8.595 0.020 . 1 . . . . . 46 GLY H . 51358 1 388 . 1 . 1 46 46 GLY HA2 H 1 3.628 0.020 . 2 . . . . . 46 GLY HA2 . 51358 1 389 . 1 . 1 46 46 GLY HA3 H 1 4.210 0.020 . 2 . . . . . 46 GLY HA3 . 51358 1 390 . 1 . 1 46 46 GLY CA C 13 44.981 0.3 . 1 . . . . . 46 GLY CA . 51358 1 391 . 1 . 1 46 46 GLY N N 15 104.506 0.3 . 1 . . . . . 46 GLY N . 51358 1 392 . 1 . 1 47 47 GLY H H 1 7.495 0.020 . 1 . . . . . 47 GLY H . 51358 1 393 . 1 . 1 47 47 GLY HA2 H 1 3.768 0.020 . 2 . . . . . 47 GLY HA2 . 51358 1 394 . 1 . 1 47 47 GLY HA3 H 1 3.921 0.020 . 2 . . . . . 47 GLY HA3 . 51358 1 395 . 1 . 1 47 47 GLY CA C 13 44.002 0.3 . 1 . . . . . 47 GLY CA . 51358 1 396 . 1 . 1 47 47 GLY N N 15 106.457 0.3 . 1 . . . . . 47 GLY N . 51358 1 397 . 1 . 1 48 48 LYS H H 1 8.500 0.020 . 1 . . . . . 48 LYS H . 51358 1 398 . 1 . 1 48 48 LYS HA H 1 4.074 0.020 . 1 . . . . . 48 LYS HA . 51358 1 399 . 1 . 1 48 48 LYS HB2 H 1 1.501 0.020 . 2 . . . . . 48 LYS HB2 . 51358 1 400 . 1 . 1 48 48 LYS HB3 H 1 1.811 0.020 . 2 . . . . . 48 LYS HB3 . 51358 1 401 . 1 . 1 48 48 LYS HG2 H 1 1.499 0.020 . 1 . . . . . 48 LYS HG2 . 51358 1 402 . 1 . 1 48 48 LYS HG3 H 1 1.499 0.020 . 1 . . . . . 48 LYS HG3 . 51358 1 403 . 1 . 1 48 48 LYS HD2 H 1 1.596 0.020 . 2 . . . . . 48 LYS HD2 . 51358 1 404 . 1 . 1 48 48 LYS HD3 H 1 1.649 0.020 . 2 . . . . . 48 LYS HD3 . 51358 1 405 . 1 . 1 48 48 LYS HE2 H 1 2.962 0.020 . 1 . . . . . 48 LYS HE2 . 51358 1 406 . 1 . 1 48 48 LYS HE3 H 1 2.962 0.020 . 1 . . . . . 48 LYS HE3 . 51358 1 407 . 1 . 1 48 48 LYS CA C 13 56.444 0.3 . 1 . . . . . 48 LYS CA . 51358 1 408 . 1 . 1 48 48 LYS CB C 13 33.339 0.3 . 1 . . . . . 48 LYS CB . 51358 1 409 . 1 . 1 48 48 LYS CG C 13 24.976 0.3 . 1 . . . . . 48 LYS CG . 51358 1 410 . 1 . 1 48 48 LYS CD C 13 29.007 0.3 . 1 . . . . . 48 LYS CD . 51358 1 411 . 1 . 1 48 48 LYS CE C 13 42.059 0.3 . 1 . . . . . 48 LYS CE . 51358 1 412 . 1 . 1 48 48 LYS N N 15 120.192 0.3 . 1 . . . . . 48 LYS N . 51358 1 413 . 1 . 1 49 49 ASP H H 1 8.191 0.020 . 1 . . . . . 49 ASP H . 51358 1 414 . 1 . 1 49 49 ASP HA H 1 4.360 0.020 . 1 . . . . . 49 ASP HA . 51358 1 415 . 1 . 1 49 49 ASP HB2 H 1 2.500 0.020 . 2 . . . . . 49 ASP HB2 . 51358 1 416 . 1 . 1 49 49 ASP HB3 H 1 2.581 0.020 . 2 . . . . . 49 ASP HB3 . 51358 1 417 . 1 . 1 49 49 ASP CA C 13 53.472 0.3 . 1 . . . . . 49 ASP CA . 51358 1 418 . 1 . 1 49 49 ASP CB C 13 41.012 0.3 . 1 . . . . . 49 ASP CB . 51358 1 419 . 1 . 1 49 49 ASP N N 15 120.655 0.3 . 1 . . . . . 49 ASP N . 51358 1 420 . 1 . 1 50 50 CYS H H 1 8.262 0.020 . 1 . . . . . 50 CYS H . 51358 1 421 . 1 . 1 50 50 CYS HA H 1 3.763 0.020 . 1 . . . . . 50 CYS HA . 51358 1 422 . 1 . 1 50 50 CYS HB2 H 1 0.532 0.020 . 2 . . . . . 50 CYS HB2 . 51358 1 423 . 1 . 1 50 50 CYS HB3 H 1 1.294 0.020 . 2 . . . . . 50 CYS HB3 . 51358 1 424 . 1 . 1 50 50 CYS CA C 13 61.009 0.3 . 1 . . . . . 50 CYS CA . 51358 1 425 . 1 . 1 50 50 CYS CB C 13 35.883 0.3 . 1 . . . . . 50 CYS CB . 51358 1 426 . 1 . 1 50 50 CYS N N 15 119.266 0.3 . 1 . . . . . 50 CYS N . 51358 1 427 . 1 . 1 51 51 VAL H H 1 8.359 0.020 . 1 . . . . . 51 VAL H . 51358 1 428 . 1 . 1 51 51 VAL HA H 1 4.128 0.020 . 1 . . . . . 51 VAL HA . 51358 1 429 . 1 . 1 51 51 VAL HB H 1 1.982 0.020 . 1 . . . . . 51 VAL HB . 51358 1 430 . 1 . 1 51 51 VAL HG11 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG1 . 51358 1 431 . 1 . 1 51 51 VAL HG12 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG1 . 51358 1 432 . 1 . 1 51 51 VAL HG13 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG1 . 51358 1 433 . 1 . 1 51 51 VAL HG21 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG2 . 51358 1 434 . 1 . 1 51 51 VAL HG22 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG2 . 51358 1 435 . 1 . 1 51 51 VAL HG23 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG2 . 51358 1 436 . 1 . 1 51 51 VAL CA C 13 62.451 0.3 . 1 . . . . . 51 VAL CA . 51358 1 437 . 1 . 1 51 51 VAL CB C 13 33.068 0.3 . 1 . . . . . 51 VAL CB . 51358 1 438 . 1 . 1 51 51 VAL CG1 C 13 20.951 0.3 . 2 . . . . . 51 VAL CG1 . 51358 1 439 . 1 . 1 51 51 VAL CG2 C 13 20.951 0.3 . 2 . . . . . 51 VAL CG2 . 51358 1 440 . 1 . 1 51 51 VAL N N 15 122.398 0.3 . 1 . . . . . 51 VAL N . 51358 1 441 . 1 . 1 52 52 GLY H H 1 9.010 0.020 . 1 . . . . . 52 GLY H . 51358 1 442 . 1 . 1 52 52 GLY HA2 H 1 3.895 0.020 . 2 . . . . . 52 GLY HA2 . 51358 1 443 . 1 . 1 52 52 GLY HA3 H 1 4.741 0.020 . 2 . . . . . 52 GLY HA3 . 51358 1 444 . 1 . 1 52 52 GLY CA C 13 43.069 0.3 . 1 . . . . . 52 GLY CA . 51358 1 445 . 1 . 1 52 52 GLY N N 15 117.878 0.3 . 1 . . . . . 52 GLY N . 51358 1 446 . 1 . 1 53 53 ASP H H 1 8.600 0.020 . 1 . . . . . 53 ASP H . 51358 1 447 . 1 . 1 53 53 ASP HA H 1 4.805 0.020 . 1 . . . . . 53 ASP HA . 51358 1 448 . 1 . 1 53 53 ASP HB2 H 1 2.577 0.020 . 2 . . . . . 53 ASP HB2 . 51358 1 449 . 1 . 1 53 53 ASP HB3 H 1 3.023 0.020 . 2 . . . . . 53 ASP HB3 . 51358 1 450 . 1 . 1 53 53 ASP CA C 13 54.654 0.3 . 1 . . . . . 53 ASP CA . 51358 1 451 . 1 . 1 53 53 ASP CB C 13 41.802 0.3 . 1 . . . . . 53 ASP CB . 51358 1 452 . 1 . 1 53 53 ASP N N 15 118.546 0.3 . 1 . . . . . 53 ASP N . 51358 1 453 . 1 . 1 54 54 VAL H H 1 8.474 0.020 . 1 . . . . . 54 VAL H . 51358 1 454 . 1 . 1 54 54 VAL HA H 1 3.687 0.020 . 1 . . . . . 54 VAL HA . 51358 1 455 . 1 . 1 54 54 VAL HB H 1 2.480 0.020 . 1 . . . . . 54 VAL HB . 51358 1 456 . 1 . 1 54 54 VAL HG11 H 1 1.237 0.020 . 2 . . . . . 54 VAL HG1 . 51358 1 457 . 1 . 1 54 54 VAL HG12 H 1 1.237 0.020 . 2 . . . . . 54 VAL HG1 . 51358 1 458 . 1 . 1 54 54 VAL HG13 H 1 1.237 0.020 . 2 . . . . . 54 VAL HG1 . 51358 1 459 . 1 . 1 54 54 VAL HG21 H 1 1.315 0.020 . 2 . . . . . 54 VAL HG2 . 51358 1 460 . 1 . 1 54 54 VAL HG22 H 1 1.315 0.020 . 2 . . . . . 54 VAL HG2 . 51358 1 461 . 1 . 1 54 54 VAL HG23 H 1 1.315 0.020 . 2 . . . . . 54 VAL HG2 . 51358 1 462 . 1 . 1 54 54 VAL CA C 13 62.971 0.3 . 1 . . . . . 54 VAL CA . 51358 1 463 . 1 . 1 54 54 VAL CB C 13 32.766 0.3 . 1 . . . . . 54 VAL CB . 51358 1 464 . 1 . 1 54 54 VAL CG1 C 13 20.688 0.3 . 2 . . . . . 54 VAL CG1 . 51358 1 465 . 1 . 1 54 54 VAL CG2 C 13 21.743 0.3 . 2 . . . . . 54 VAL CG2 . 51358 1 466 . 1 . 1 54 54 VAL N N 15 116.356 0.3 . 1 . . . . . 54 VAL N . 51358 1 467 . 1 . 1 55 55 THR H H 1 7.345 0.020 . 1 . . . . . 55 THR H . 51358 1 468 . 1 . 1 55 55 THR HA H 1 5.583 0.020 . 1 . . . . . 55 THR HA . 51358 1 469 . 1 . 1 55 55 THR HB H 1 4.028 0.020 . 1 . . . . . 55 THR HB . 51358 1 470 . 1 . 1 55 55 THR HG21 H 1 1.215 0.020 . 1 . . . . . 55 THR HG2 . 51358 1 471 . 1 . 1 55 55 THR HG22 H 1 1.215 0.020 . 1 . . . . . 55 THR HG2 . 51358 1 472 . 1 . 1 55 55 THR HG23 H 1 1.215 0.020 . 1 . . . . . 55 THR HG2 . 51358 1 473 . 1 . 1 55 55 THR CA C 13 59.611 0.3 . 1 . . . . . 55 THR CA . 51358 1 474 . 1 . 1 55 55 THR CB C 13 72.410 0.3 . 1 . . . . . 55 THR CB . 51358 1 475 . 1 . 1 55 55 THR CG2 C 13 21.842 0.3 . 1 . . . . . 55 THR CG2 . 51358 1 476 . 1 . 1 55 55 THR N N 15 109.555 0.3 . 1 . . . . . 55 THR N . 51358 1 477 . 1 . 1 56 56 GLU H H 1 8.413 0.020 . 1 . . . . . 56 GLU H . 51358 1 478 . 1 . 1 56 56 GLU HA H 1 4.529 0.020 . 1 . . . . . 56 GLU HA . 51358 1 479 . 1 . 1 56 56 GLU HB2 H 1 1.299 0.020 . 2 . . . . . 56 GLU HB2 . 51358 1 480 . 1 . 1 56 56 GLU HB3 H 1 1.524 0.020 . 2 . . . . . 56 GLU HB3 . 51358 1 481 . 1 . 1 56 56 GLU HG2 H 1 1.866 0.020 . 2 . . . . . 56 GLU HG2 . 51358 1 482 . 1 . 1 56 56 GLU HG3 H 1 1.925 0.020 . 2 . . . . . 56 GLU HG3 . 51358 1 483 . 1 . 1 56 56 GLU CA C 13 54.878 0.3 . 1 . . . . . 56 GLU CA . 51358 1 484 . 1 . 1 56 56 GLU CB C 13 34.213 0.3 . 1 . . . . . 56 GLU CB . 51358 1 485 . 1 . 1 56 56 GLU CG C 13 36.136 0.3 . 1 . . . . . 56 GLU CG . 51358 1 486 . 1 . 1 56 56 GLU N N 15 121.814 0.3 . 1 . . . . . 56 GLU N . 51358 1 487 . 1 . 1 57 57 ASN H H 1 8.500 0.020 . 1 . . . . . 57 ASN H . 51358 1 488 . 1 . 1 57 57 ASN HA H 1 6.039 0.020 . 1 . . . . . 57 ASN HA . 51358 1 489 . 1 . 1 57 57 ASN HB2 H 1 2.542 0.020 . 2 . . . . . 57 ASN HB2 . 51358 1 490 . 1 . 1 57 57 ASN HB3 H 1 2.607 0.020 . 2 . . . . . 57 ASN HB3 . 51358 1 491 . 1 . 1 57 57 ASN HD21 H 1 7.269 0.020 . 1 . . . . . 57 ASN HD21 . 51358 1 492 . 1 . 1 57 57 ASN HD22 H 1 6.670 0.020 . 1 . . . . . 57 ASN HD22 . 51358 1 493 . 1 . 1 57 57 ASN CA C 13 51.824 0.3 . 1 . . . . . 57 ASN CA . 51358 1 494 . 1 . 1 57 57 ASN CB C 13 42.808 0.3 . 1 . . . . . 57 ASN CB . 51358 1 495 . 1 . 1 57 57 ASN N N 15 117.798 0.3 . 1 . . . . . 57 ASN N . 51358 1 496 . 1 . 1 57 57 ASN ND2 N 15 111.711 0.3 . 1 . . . . . 57 ASN ND2 . 51358 1 497 . 1 . 1 58 58 GLN H H 1 8.765 0.020 . 1 . . . . . 58 GLN H . 51358 1 498 . 1 . 1 58 58 GLN HA H 1 4.630 0.020 . 1 . . . . . 58 GLN HA . 51358 1 499 . 1 . 1 58 58 GLN HB2 H 1 1.358 0.020 . 2 . . . . . 58 GLN HB2 . 51358 1 500 . 1 . 1 58 58 GLN HB3 H 1 1.534 0.020 . 2 . . . . . 58 GLN HB3 . 51358 1 501 . 1 . 1 58 58 GLN HG2 H 1 0.994 0.020 . 2 . . . . . 58 GLN HG2 . 51358 1 502 . 1 . 1 58 58 GLN HG3 H 1 1.466 0.020 . 2 . . . . . 58 GLN HG3 . 51358 1 503 . 1 . 1 58 58 GLN HE21 H 1 6.208 0.020 . 1 . . . . . 58 GLN HE21 . 51358 1 504 . 1 . 1 58 58 GLN HE22 H 1 5.443 0.020 . 1 . . . . . 58 GLN HE22 . 51358 1 505 . 1 . 1 58 58 GLN CA C 13 54.144 0.3 . 1 . . . . . 58 GLN CA . 51358 1 506 . 1 . 1 58 58 GLN CB C 13 31.368 0.3 . 1 . . . . . 58 GLN CB . 51358 1 507 . 1 . 1 58 58 GLN CG C 13 30.891 0.3 . 1 . . . . . 58 GLN CG . 51358 1 508 . 1 . 1 58 58 GLN N N 15 117.863 0.3 . 1 . . . . . 58 GLN N . 51358 1 509 . 1 . 1 58 58 GLN NE2 N 15 107.916 0.3 . 1 . . . . . 58 GLN NE2 . 51358 1 510 . 1 . 1 59 59 ILE H H 1 8.078 0.020 . 1 . . . . . 59 ILE H . 51358 1 511 . 1 . 1 59 59 ILE HA H 1 4.674 0.020 . 1 . . . . . 59 ILE HA . 51358 1 512 . 1 . 1 59 59 ILE HB H 1 1.633 0.020 . 1 . . . . . 59 ILE HB . 51358 1 513 . 1 . 1 59 59 ILE HG12 H 1 1.172 0.020 . 2 . . . . . 59 ILE HG12 . 51358 1 514 . 1 . 1 59 59 ILE HG13 H 1 1.561 0.020 . 2 . . . . . 59 ILE HG13 . 51358 1 515 . 1 . 1 59 59 ILE HG21 H 1 0.864 0.020 . 1 . . . . . 59 ILE HG2 . 51358 1 516 . 1 . 1 59 59 ILE HG22 H 1 0.864 0.020 . 1 . . . . . 59 ILE HG2 . 51358 1 517 . 1 . 1 59 59 ILE HG23 H 1 0.864 0.020 . 1 . . . . . 59 ILE HG2 . 51358 1 518 . 1 . 1 59 59 ILE HD11 H 1 0.812 0.020 . 1 . . . . . 59 ILE HD1 . 51358 1 519 . 1 . 1 59 59 ILE HD12 H 1 0.812 0.020 . 1 . . . . . 59 ILE HD1 . 51358 1 520 . 1 . 1 59 59 ILE HD13 H 1 0.812 0.020 . 1 . . . . . 59 ILE HD1 . 51358 1 521 . 1 . 1 59 59 ILE CA C 13 60.508 0.3 . 1 . . . . . 59 ILE CA . 51358 1 522 . 1 . 1 59 59 ILE CB C 13 37.766 0.3 . 1 . . . . . 59 ILE CB . 51358 1 523 . 1 . 1 59 59 ILE CG1 C 13 28.028 0.3 . 1 . . . . . 59 ILE CG1 . 51358 1 524 . 1 . 1 59 59 ILE CG2 C 13 17.467 0.3 . 1 . . . . . 59 ILE CG2 . 51358 1 525 . 1 . 1 59 59 ILE CD1 C 13 12.713 0.3 . 1 . . . . . 59 ILE CD1 . 51358 1 526 . 1 . 1 59 59 ILE N N 15 122.158 0.3 . 1 . . . . . 59 ILE N . 51358 1 527 . 1 . 1 60 60 CYS H H 1 7.915 0.020 . 1 . . . . . 60 CYS H . 51358 1 528 . 1 . 1 60 60 CYS HA H 1 4.742 0.020 . 1 . . . . . 60 CYS HA . 51358 1 529 . 1 . 1 60 60 CYS CA C 13 52.537 0.3 . 1 . . . . . 60 CYS CA . 51358 1 530 . 1 . 1 60 60 CYS N N 15 120.462 0.3 . 1 . . . . . 60 CYS N . 51358 1 531 . 1 . 1 61 61 ASN H H 1 8.985 0.020 . 1 . . . . . 61 ASN H . 51358 1 532 . 1 . 1 61 61 ASN HA H 1 4.630 0.020 . 1 . . . . . 61 ASN HA . 51358 1 533 . 1 . 1 61 61 ASN HD21 H 1 7.881 0.020 . 1 . . . . . 61 ASN HD21 . 51358 1 534 . 1 . 1 61 61 ASN HD22 H 1 7.199 0.020 . 1 . . . . . 61 ASN HD22 . 51358 1 535 . 1 . 1 61 61 ASN CA C 13 53.531 0.3 . 1 . . . . . 61 ASN CA . 51358 1 536 . 1 . 1 61 61 ASN N N 15 117.426 0.3 . 1 . . . . . 61 ASN N . 51358 1 537 . 1 . 1 61 61 ASN ND2 N 15 113.850 0.3 . 1 . . . . . 61 ASN ND2 . 51358 1 538 . 1 . 1 62 62 LYS H H 1 8.299 0.020 . 1 . . . . . 62 LYS H . 51358 1 539 . 1 . 1 62 62 LYS HA H 1 3.556 0.020 . 1 . . . . . 62 LYS HA . 51358 1 540 . 1 . 1 62 62 LYS HB2 H 1 1.616 0.020 . 2 . . . . . 62 LYS HB2 . 51358 1 541 . 1 . 1 62 62 LYS HB3 H 1 1.650 0.020 . 2 . . . . . 62 LYS HB3 . 51358 1 542 . 1 . 1 62 62 LYS HG2 H 1 1.216 0.020 . 2 . . . . . 62 LYS HG2 . 51358 1 543 . 1 . 1 62 62 LYS HG3 H 1 1.345 0.020 . 2 . . . . . 62 LYS HG3 . 51358 1 544 . 1 . 1 62 62 LYS HD2 H 1 1.553 0.020 . 1 . . . . . 62 LYS HD2 . 51358 1 545 . 1 . 1 62 62 LYS HD3 H 1 1.553 0.020 . 1 . . . . . 62 LYS HD3 . 51358 1 546 . 1 . 1 62 62 LYS HE2 H 1 2.866 0.020 . 1 . . . . . 62 LYS HE2 . 51358 1 547 . 1 . 1 62 62 LYS HE3 H 1 2.866 0.020 . 1 . . . . . 62 LYS HE3 . 51358 1 548 . 1 . 1 62 62 LYS CA C 13 57.044 0.3 . 1 . . . . . 62 LYS CA . 51358 1 549 . 1 . 1 62 62 LYS CB C 13 33.068 0.3 . 1 . . . . . 62 LYS CB . 51358 1 550 . 1 . 1 62 62 LYS CG C 13 24.986 0.3 . 1 . . . . . 62 LYS CG . 51358 1 551 . 1 . 1 62 62 LYS CD C 13 29.170 0.3 . 1 . . . . . 62 LYS CD . 51358 1 552 . 1 . 1 62 62 LYS CE C 13 41.672 0.3 . 1 . . . . . 62 LYS CE . 51358 1 553 . 1 . 1 62 62 LYS N N 15 115.226 0.3 . 1 . . . . . 62 LYS N . 51358 1 554 . 1 . 1 63 63 GLN H H 1 8.764 0.020 . 1 . . . . . 63 GLN H . 51358 1 555 . 1 . 1 63 63 GLN HA H 1 4.166 0.020 . 1 . . . . . 63 GLN HA . 51358 1 556 . 1 . 1 63 63 GLN HB2 H 1 2.047 0.020 . 2 . . . . . 63 GLN HB2 . 51358 1 557 . 1 . 1 63 63 GLN HB3 H 1 2.161 0.020 . 2 . . . . . 63 GLN HB3 . 51358 1 558 . 1 . 1 63 63 GLN HG2 H 1 2.369 0.020 . 2 . . . . . 63 GLN HG2 . 51358 1 559 . 1 . 1 63 63 GLN HG3 H 1 2.536 0.020 . 2 . . . . . 63 GLN HG3 . 51358 1 560 . 1 . 1 63 63 GLN HE21 H 1 7.633 0.020 . 1 . . . . . 63 GLN HE21 . 51358 1 561 . 1 . 1 63 63 GLN HE22 H 1 6.522 0.020 . 1 . . . . . 63 GLN HE22 . 51358 1 562 . 1 . 1 63 63 GLN CA C 13 55.586 0.3 . 1 . . . . . 63 GLN CA . 51358 1 563 . 1 . 1 63 63 GLN CB C 13 26.910 0.3 . 1 . . . . . 63 GLN CB . 51358 1 564 . 1 . 1 63 63 GLN CG C 13 32.057 0.3 . 1 . . . . . 63 GLN CG . 51358 1 565 . 1 . 1 63 63 GLN N N 15 121.094 0.3 . 1 . . . . . 63 GLN N . 51358 1 566 . 1 . 1 63 63 GLN NE2 N 15 110.434 0.3 . 1 . . . . . 63 GLN NE2 . 51358 1 567 . 1 . 1 64 64 ASP H H 1 8.486 0.020 . 1 . . . . . 64 ASP H . 51358 1 568 . 1 . 1 64 64 ASP HA H 1 4.394 0.020 . 1 . . . . . 64 ASP HA . 51358 1 569 . 1 . 1 64 64 ASP HB2 H 1 2.442 0.020 . 2 . . . . . 64 ASP HB2 . 51358 1 570 . 1 . 1 64 64 ASP HB3 H 1 2.662 0.020 . 2 . . . . . 64 ASP HB3 . 51358 1 571 . 1 . 1 64 64 ASP CA C 13 54.937 0.3 . 1 . . . . . 64 ASP CA . 51358 1 572 . 1 . 1 64 64 ASP CB C 13 40.541 0.3 . 1 . . . . . 64 ASP CB . 51358 1 573 . 1 . 1 64 64 ASP N N 15 121.757 0.3 . 1 . . . . . 64 ASP N . 51358 1 574 . 1 . 1 65 65 CYS H H 1 9.074 0.020 . 1 . . . . . 65 CYS H . 51358 1 575 . 1 . 1 65 65 CYS HB2 H 1 2.726 0.020 . 2 . . . . . 65 CYS HB2 . 51358 1 576 . 1 . 1 65 65 CYS HB3 H 1 3.321 0.020 . 2 . . . . . 65 CYS HB3 . 51358 1 577 . 1 . 1 65 65 CYS CB C 13 39.697 0.3 . 1 . . . . . 65 CYS CB . 51358 1 578 . 1 . 1 65 65 CYS N N 15 120.106 0.3 . 1 . . . . . 65 CYS N . 51358 1 579 . 1 . 1 66 66 PRO HA H 1 4.411 0.020 . 1 . . . . . 66 PRO HA . 51358 1 580 . 1 . 1 66 66 PRO HB2 H 1 1.795 0.020 . 2 . . . . . 66 PRO HB2 . 51358 1 581 . 1 . 1 66 66 PRO HB3 H 1 2.285 0.020 . 2 . . . . . 66 PRO HB3 . 51358 1 582 . 1 . 1 66 66 PRO HG2 H 1 2.035 0.020 . 1 . . . . . 66 PRO HG2 . 51358 1 583 . 1 . 1 66 66 PRO HG3 H 1 2.035 0.020 . 1 . . . . . 66 PRO HG3 . 51358 1 584 . 1 . 1 66 66 PRO HD2 H 1 3.653 0.020 . 2 . . . . . 66 PRO HD2 . 51358 1 585 . 1 . 1 66 66 PRO HD3 H 1 3.979 0.020 . 2 . . . . . 66 PRO HD3 . 51358 1 586 . 1 . 1 66 66 PRO CA C 13 63.078 0.3 . 1 . . . . . 66 PRO CA . 51358 1 587 . 1 . 1 66 66 PRO CB C 13 32.016 0.3 . 1 . . . . . 66 PRO CB . 51358 1 588 . 1 . 1 66 66 PRO CG C 13 27.253 0.3 . 1 . . . . . 66 PRO CG . 51358 1 589 . 1 . 1 66 66 PRO CD C 13 50.499 0.3 . 1 . . . . . 66 PRO CD . 51358 1 590 . 1 . 1 67 67 ILE H H 1 8.311 0.020 . 1 . . . . . 67 ILE H . 51358 1 591 . 1 . 1 67 67 ILE HA H 1 4.067 0.020 . 1 . . . . . 67 ILE HA . 51358 1 592 . 1 . 1 67 67 ILE HB H 1 1.786 0.020 . 1 . . . . . 67 ILE HB . 51358 1 593 . 1 . 1 67 67 ILE HG12 H 1 1.147 0.020 . 2 . . . . . 67 ILE HG12 . 51358 1 594 . 1 . 1 67 67 ILE HG13 H 1 1.470 0.020 . 2 . . . . . 67 ILE HG13 . 51358 1 595 . 1 . 1 67 67 ILE HG21 H 1 0.831 0.020 . 1 . . . . . 67 ILE HG2 . 51358 1 596 . 1 . 1 67 67 ILE HG22 H 1 0.831 0.020 . 1 . . . . . 67 ILE HG2 . 51358 1 597 . 1 . 1 67 67 ILE HG23 H 1 0.831 0.020 . 1 . . . . . 67 ILE HG2 . 51358 1 598 . 1 . 1 67 67 ILE HD11 H 1 0.823 0.020 . 1 . . . . . 67 ILE HD1 . 51358 1 599 . 1 . 1 67 67 ILE HD12 H 1 0.823 0.020 . 1 . . . . . 67 ILE HD1 . 51358 1 600 . 1 . 1 67 67 ILE HD13 H 1 0.823 0.020 . 1 . . . . . 67 ILE HD1 . 51358 1 601 . 1 . 1 67 67 ILE CA C 13 60.954 0.3 . 1 . . . . . 67 ILE CA . 51358 1 602 . 1 . 1 67 67 ILE CB C 13 38.486 0.3 . 1 . . . . . 67 ILE CB . 51358 1 603 . 1 . 1 67 67 ILE CG1 C 13 27.179 0.3 . 1 . . . . . 67 ILE CG1 . 51358 1 604 . 1 . 1 67 67 ILE CG2 C 13 17.424 0.3 . 1 . . . . . 67 ILE CG2 . 51358 1 605 . 1 . 1 67 67 ILE CD1 C 13 12.724 0.3 . 1 . . . . . 67 ILE CD1 . 51358 1 606 . 1 . 1 67 67 ILE N N 15 122.119 0.3 . 1 . . . . . 67 ILE N . 51358 1 607 . 1 . 1 68 68 LEU H H 1 8.317 0.020 . 1 . . . . . 68 LEU H . 51358 1 608 . 1 . 1 68 68 LEU HA H 1 4.337 0.020 . 1 . . . . . 68 LEU HA . 51358 1 609 . 1 . 1 68 68 LEU HB2 H 1 1.457 0.020 . 2 . . . . . 68 LEU HB2 . 51358 1 610 . 1 . 1 68 68 LEU HB3 H 1 1.534 0.020 . 2 . . . . . 68 LEU HB3 . 51358 1 611 . 1 . 1 68 68 LEU HG H 1 1.515 0.020 . 1 . . . . . 68 LEU HG . 51358 1 612 . 1 . 1 68 68 LEU HD11 H 1 0.803 0.020 . 2 . . . . . 68 LEU HD1 . 51358 1 613 . 1 . 1 68 68 LEU HD12 H 1 0.803 0.020 . 2 . . . . . 68 LEU HD1 . 51358 1 614 . 1 . 1 68 68 LEU HD13 H 1 0.803 0.020 . 2 . . . . . 68 LEU HD1 . 51358 1 615 . 1 . 1 68 68 LEU HD21 H 1 0.870 0.020 . 2 . . . . . 68 LEU HD2 . 51358 1 616 . 1 . 1 68 68 LEU HD22 H 1 0.870 0.020 . 2 . . . . . 68 LEU HD2 . 51358 1 617 . 1 . 1 68 68 LEU HD23 H 1 0.870 0.020 . 2 . . . . . 68 LEU HD2 . 51358 1 618 . 1 . 1 68 68 LEU CA C 13 54.719 0.3 . 1 . . . . . 68 LEU CA . 51358 1 619 . 1 . 1 68 68 LEU CB C 13 42.332 0.3 . 1 . . . . . 68 LEU CB . 51358 1 620 . 1 . 1 68 68 LEU CG C 13 26.852 0.3 . 1 . . . . . 68 LEU CG . 51358 1 621 . 1 . 1 68 68 LEU CD1 C 13 23.417 0.3 . 2 . . . . . 68 LEU CD1 . 51358 1 622 . 1 . 1 68 68 LEU CD2 C 13 24.756 0.3 . 2 . . . . . 68 LEU CD2 . 51358 1 623 . 1 . 1 68 68 LEU N N 15 127.080 0.3 . 1 . . . . . 68 LEU N . 51358 1 624 . 1 . 1 69 69 GLU H H 1 8.284 0.020 . 1 . . . . . 69 GLU H . 51358 1 625 . 1 . 1 69 69 GLU HA H 1 4.183 0.020 . 1 . . . . . 69 GLU HA . 51358 1 626 . 1 . 1 69 69 GLU HB2 H 1 1.832 0.020 . 2 . . . . . 69 GLU HB2 . 51358 1 627 . 1 . 1 69 69 GLU HB3 H 1 1.867 0.020 . 2 . . . . . 69 GLU HB3 . 51358 1 628 . 1 . 1 69 69 GLU HG2 H 1 2.111 0.020 . 2 . . . . . 69 GLU HG2 . 51358 1 629 . 1 . 1 69 69 GLU HG3 H 1 2.169 0.020 . 2 . . . . . 69 GLU HG3 . 51358 1 630 . 1 . 1 69 69 GLU CA C 13 56.248 0.3 . 1 . . . . . 69 GLU CA . 51358 1 631 . 1 . 1 69 69 GLU CB C 13 30.442 0.3 . 1 . . . . . 69 GLU CB . 51358 1 632 . 1 . 1 69 69 GLU CG C 13 36.025 0.3 . 1 . . . . . 69 GLU CG . 51358 1 633 . 1 . 1 69 69 GLU N N 15 122.042 0.3 . 1 . . . . . 69 GLU N . 51358 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 51358 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name tsr3nc3_fucglc_nhsqc _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 2 #INAME 1 H1 #INAME 2 N15 1 8.489 117.622 0 U 0.000e+00 0.00e+00 - 0 164 165 0 # H/N L37 2 7.636 110.473 0 U 0.000e+00 0.00e+00 - 0 984 986 0 # HE21/NE2 Q63 3 9.077 120.143 0 U 0.000e+00 0.00e+00 - 0 45 46 0 # H/N C65 4 8.987 117.464 0 U 0.000e+00 0.00e+00 - 0 77 78 0 # H/N N61 5 8.598 104.545 0 U 0.000e+00 0.00e+00 - 0 109 110 0 # H/N G46 6 8.470 123.477 0 U 0.000e+00 0.00e+00 - 0 15 16 0 # H/N S24 7 8.217 121.966 0 U 0.000e+00 0.00e+00 - 0 27 28 0 # H/N W14 8 7.199 113.888 0 U 0.000e+00 0.00e+00 - 0 970 971 0 # HD22/ND2 N61 9 7.982 119.416 0 U 0.000e+00 0.00e+00 - 0 63 64 0 # H/N A42 10 8.482 112.577 0 U 0.000e+00 0.00e+00 - 0 95 96 0 # H/N G4 11 5.446 107.956 0 U 0.000e+00 0.00e+00 - 0 988 989 0 # HE22/NE2 Q58 12 8.700 120.423 0 U 0.000e+00 0.00e+00 - 0 49 50 0 # H/N Q44 13 8.476 117.570 0 U 0.000e+00 0.00e+00 - 0 81 82 0 # H/N R34 14 7.636 113.412 0 U 0.000e+00 0.00e+00 - 0 113 114 0 # H/N C27 15 8.682 125.373 0 U 0.000e+00 0.00e+00 - 0 5 6 0 # H/N N11 16 8.416 121.853 0 U 0.000e+00 0.00e+00 - 0 31 32 0 # H/N E56 17 8.603 118.582 0 U 0.000e+00 0.00e+00 - 0 67 68 0 # H/N D53 18 9.275 111.433 0 U 0.000e+00 0.00e+00 - 0 99 100 0 # H/N G15 19 9.800 128.960 0 U 0.000e+00 0.00e+00 - 0 1016 1017 0 # HE1/NE1 W17 20 6.805 110.968 0 U 0.000e+00 0.00e+00 - 0 992 991 0 # HE22/NE2 Q32 21 8.503 120.233 0 U 0.000e+00 0.00e+00 - 0 53 54 0 # H/N K48 22 7.861 116.732 0 U 0.000e+00 0.00e+00 - 0 85 86 0 # H/N S7 23 7.348 109.592 0 U 0.000e+00 0.00e+00 - 0 117 118 0 # H/N T55 24 7.883 113.888 0 U 0.000e+00 0.00e+00 - 0 969 971 0 # HD21/ND2 N61 25 8.320 127.117 0 U 0.000e+00 0.00e+00 - 0 1 2 0 # H/N L68 26 8.177 124.067 0 U 0.000e+00 0.00e+00 - 0 11 12 0 # H/N W20 27 8.768 121.131 0 U 0.000e+00 0.00e+00 - 0 35 36 0 # H/N Q63 28 6.596 108.309 0 U 0.000e+00 0.00e+00 - 0 978 979 0 # HD21/ND2 N39 29 9.082 120.928 0 U 0.000e+00 0.00e+00 - 0 39 40 0 # H/N F45 30 9.013 117.915 0 U 0.000e+00 0.00e+00 - 0 71 72 0 # H/N G52 31 8.399 109.531 0 U 0.000e+00 0.00e+00 - 0 103 104 0 # H/N G29 32 6.212 107.952 0 U 0.000e+00 0.00e+00 - 0 987 989 0 # HE21/NE2 Q58 33 8.410 122.701 0 U 0.000e+00 0.00e+00 - 0 21 22 0 # H/N N6 34 7.012 114.386 0 U 0.000e+00 0.00e+00 - 0 964 965 0 # HD22/ND2 N11 35 8.633 120.091 0 U 0.000e+00 0.00e+00 - 0 57 58 0 # H/N N40 36 8.578 115.663 0 U 0.000e+00 0.00e+00 - 0 89 90 0 # H/N G30 37 6.875 113.166 0 U 0.000e+00 0.00e+00 - 0 973 974 0 # HD22/ND2 N6 38 8.209 120.391 0 U 0.000e+00 0.00e+00 - 0 226 227 0 # H/N W17 39 8.211 123.598 0 U 0.000e+00 0.00e+00 - 0 17 18 0 # H/N I10 40 6.807 111.734 0 U 0.000e+00 0.00e+00 - 0 982 983 0 # HE22/NE2 Q44 41 8.587 120.720 0 U 0.000e+00 0.00e+00 - 0 43 44 0 # H/N Q32 42 8.499 117.788 0 U 0.000e+00 0.00e+00 - 0 75 76 0 # H/N N57 43 8.971 107.030 0 U 0.000e+00 0.00e+00 - 0 107 108 0 # H/N G12 44 8.082 122.196 0 U 0.000e+00 0.00e+00 - 0 25 26 0 # H/N I59 45 7.884 119.506 0 U 0.000e+00 0.00e+00 - 0 61 62 0 # H/N I5 46 8.581 113.140 0 U 0.000e+00 0.00e+00 - 0 93 94 0 # H/N S35 47 9.140 124.290 0 U 0.000e+00 0.00e+00 - 0 7 8 0 # H/N C38 48 7.918 120.499 0 U 0.000e+00 0.00e+00 - 0 47 48 0 # H/N C60 49 8.703 117.392 0 U 0.000e+00 0.00e+00 - 0 79 80 0 # H/N V31 50 7.511 121.187 0 U 0.000e+00 0.00e+00 - 0 111 112 0 # H/N N39 51 7.738 114.387 0 U 0.000e+00 0.00e+00 - 0 963 965 0 # HD21/ND2 N11 52 9.892 128.889 0 U 0.000e+00 0.00e+00 - 0 1029 1030 0 # HE1/NE1 W20 53 8.314 122.159 0 U 0.000e+00 0.00e+00 - 0 29 30 0 # H/N I67 54 7.535 113.166 0 U 0.000e+00 0.00e+00 - 0 972 974 0 # HD21/ND2 N6 55 8.313 121.362 0 U 0.000e+00 0.00e+00 - 0 37 38 0 # H/N I3 56 8.264 119.305 0 U 0.000e+00 0.00e+00 - 0 65 66 0 # H/N C50 57 8.818 111.844 0 U 0.000e+00 0.00e+00 - 0 97 98 0 # H/N G13 58 7.463 111.738 0 U 0.000e+00 0.00e+00 - 0 981 983 0 # HE21/NE2 Q44 59 9.019 123.727 0 U 0.000e+00 0.00e+00 - 0 13 14 0 # H/N D21 60 7.793 110.968 0 U 0.000e+00 0.00e+00 - 0 990 991 0 # HE21/NE2 Q32 61 8.199 120.362 0 U 0.000e+00 0.00e+00 - 0 51 52 0 # H/N 26 62 7.961 117.184 0 U 0.000e+00 0.00e+00 - 0 83 84 0 # H/N I22 63 7.499 106.495 0 U 0.000e+00 0.00e+00 - 0 115 116 0 # H/N G47 64 6.673 111.749 0 U 0.000e+00 0.00e+00 - 0 967 968 0 # HD22/ND2 N57 65 8.489 121.795 0 U 0.000e+00 0.00e+00 - 0 33 34 0 # H/N D64 66 6.810 110.409 0 U 0.000e+00 0.00e+00 - 0 976 977 0 # HD22/ND2 N40 67 8.509 118.088 0 U 0.000e+00 0.00e+00 - 0 69 70 0 # H/N R36 68 9.432 107.907 0 U 0.000e+00 0.00e+00 - 0 101 102 0 # H/N X26 69 6.526 110.471 0 U 0.000e+00 0.00e+00 - 0 985 986 0 # HE22/NE2 Q63 70 8.220 125.383 0 U 0.000e+00 0.00e+00 - 0 3 4 0 # H/N 2 71 7.877 123.389 0 U 0.000e+00 0.00e+00 - 0 19 20 0 # H/N D8 72 8.842 120.239 0 U 0.000e+00 0.00e+00 - 0 55 56 0 # H/N K33 73 8.477 116.391 0 U 0.000e+00 0.00e+00 - 0 87 88 0 # H/N V54 74 6.972 111.243 0 U 0.000e+00 0.00e+00 - 0 119 120 0 # H/N V25 75 9.497 127.283 0 U 0.000e+00 0.00e+00 - 0 1004 1005 0 # HE1/NE1 W14 76 7.511 108.311 0 U 0.000e+00 0.00e+00 - 0 980 979 0 # HD22/ND2 N39 77 8.194 120.693 0 U 0.000e+00 0.00e+00 - 0 41 42 0 # H/N D49 78 8.768 117.899 0 U 0.000e+00 0.00e+00 - 0 73 74 0 # H/N Q58 79 9.180 108.638 0 U 0.000e+00 0.00e+00 - 0 105 106 0 # H/N G28 80 8.287 122.082 0 U 0.000e+00 0.00e+00 - 0 137 138 0 # H/N E69 81 8.652 124.140 0 U 0.000e+00 0.00e+00 - 0 9 10 0 # H/N C23 82 8.362 122.439 0 U 0.000e+00 0.00e+00 - 0 23 24 0 # H/N V51 83 7.272 111.748 0 U 0.000e+00 0.00e+00 - 0 966 968 0 # HD21/ND2 N57 84 9.370 119.845 0 U 0.000e+00 0.00e+00 - 0 59 60 0 # H/N S18 85 8.302 115.270 0 U 0.000e+00 0.00e+00 - 0 91 92 0 # H/N K62 86 7.065 110.406 0 U 0.000e+00 0.00e+00 - 0 975 977 0 # HD21/ND2 N40 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 amide . aliased 6.61525 ppm . . . . . . 51358 1 2 . . N 15 amide . aliased 35 ppm . . . . . . 51358 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 . . 51358 1 stop_ save_