data_51356 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51356 _Entry.Title ; 1H, 13C and 15N resonance assignments of fucosylated TSR3 domain of human Thrombospondin-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-03-09 _Entry.Accession_date 2022-03-09 _Entry.Last_release_date 2022-03-09 _Entry.Original_release_date 2022-03-09 _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 51356 2 Steven Berardinelli . J. . . 51356 3 Atsuko Ito . . . . 51356 4 Megumi Takeuchi . . . . 51356 5 Robert Haltiwanger . S. . 0000-0001-7439-9577 51356 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' . 51356 2 . 'Department of Biochemistry and Molecular Biology' . 51356 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 51356 spectral_peak_list 1 51356 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 278 51356 '15N chemical shifts' 74 51356 '1H chemical shifts' 435 51356 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 2022-03-09 update BMRB 'update entry citation' 51356 1 . . 2022-05-27 2022-03-09 original author 'original release' 51356 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' 51356 BMRB 51358 'diglycosylated TSR3 domain of human Thrombospondin-1' 51356 PDB 1LSL 'Crystal structure' 51356 PDB 3R6B 'Crystal structure' 51356 PDB 7YYK 'Crystal structure' 51356 SP P07996 'Protein sequence' 51356 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51356 _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. . . 51356 1 2 Alexander Eletsky . . . . 51356 1 3 Jessika Valero-Gonzales . . . . 51356 1 4 Atsuko Ito . . . . 51356 1 5 Rajashri Manjunath . . . . 51356 1 6 Ramon Hurtado-Gurerro . . . . 51356 1 7 James Prestegard . H. . . 51356 1 8 Robert Woods . J. . . 51356 1 9 Robert Haltiwanger . S. . . 51356 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' 51356 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51356 _Assembly.ID 1 _Assembly.Name TSR3_Fuc _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 1 _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 'Fucosylated TSR3' _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 . . . 51356 1 2 fucose 2 $entity_FUC . . yes native no no . . . 51356 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 . . . . . . . . . . . . 51356 1 2 disulfide single . 1 TSR3 1 CYS 23 23 SG . 1 TSR3 1 CYS 60 60 SG . . . . . . . . . . . . 51356 1 3 disulfide single . 1 TSR3 1 CYS 27 27 SG . 1 TSR3 1 CYS 65 65 SG . . . . . . . . . . . . 51356 1 4 disulfide single . 1 TSR3 1 CYS 38 38 SG . 1 TSR3 1 CYS 50 50 SG . . . . . . . . . . . . 51356 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51356 _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 . . . . . . . . . . . . . . 51356 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 . 51356 1 2 . ASP . 51356 1 3 . ILE . 51356 1 4 . GLY . 51356 1 5 . ILE . 51356 1 6 . ASN . 51356 1 7 . SER . 51356 1 8 . ASP . 51356 1 9 . PRO . 51356 1 10 . ILE . 51356 1 11 . ASN . 51356 1 12 . GLY . 51356 1 13 . GLY . 51356 1 14 . TRP . 51356 1 15 . GLY . 51356 1 16 . PRO . 51356 1 17 . TRP . 51356 1 18 . SER . 51356 1 19 . PRO . 51356 1 20 . TRP . 51356 1 21 . ASP . 51356 1 22 . ILE . 51356 1 23 . CYS . 51356 1 24 . SER . 51356 1 25 . VAL . 51356 1 26 . THR . 51356 1 27 . CYS . 51356 1 28 . GLY . 51356 1 29 . GLY . 51356 1 30 . GLY . 51356 1 31 . VAL . 51356 1 32 . GLN . 51356 1 33 . LYS . 51356 1 34 . ARG . 51356 1 35 . SER . 51356 1 36 . ARG . 51356 1 37 . LEU . 51356 1 38 . CYS . 51356 1 39 . ASN . 51356 1 40 . ASN . 51356 1 41 . PRO . 51356 1 42 . ALA . 51356 1 43 . PRO . 51356 1 44 . GLN . 51356 1 45 . PHE . 51356 1 46 . GLY . 51356 1 47 . GLY . 51356 1 48 . LYS . 51356 1 49 . ASP . 51356 1 50 . CYS . 51356 1 51 . VAL . 51356 1 52 . GLY . 51356 1 53 . ASP . 51356 1 54 . VAL . 51356 1 55 . THR . 51356 1 56 . GLU . 51356 1 57 . ASN . 51356 1 58 . GLN . 51356 1 59 . ILE . 51356 1 60 . CYS . 51356 1 61 . ASN . 51356 1 62 . LYS . 51356 1 63 . GLN . 51356 1 64 . ASP . 51356 1 65 . CYS . 51356 1 66 . PRO . 51356 1 67 . ILE . 51356 1 68 . LEU . 51356 1 69 . GLU . 51356 1 70 . HIS . 51356 1 71 . HIS . 51356 1 72 . HIS . 51356 1 73 . HIS . 51356 1 74 . HIS . 51356 1 75 . HIS . 51356 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 51356 1 . ASP 2 2 51356 1 . ILE 3 3 51356 1 . GLY 4 4 51356 1 . ILE 5 5 51356 1 . ASN 6 6 51356 1 . SER 7 7 51356 1 . ASP 8 8 51356 1 . PRO 9 9 51356 1 . ILE 10 10 51356 1 . ASN 11 11 51356 1 . GLY 12 12 51356 1 . GLY 13 13 51356 1 . TRP 14 14 51356 1 . GLY 15 15 51356 1 . PRO 16 16 51356 1 . TRP 17 17 51356 1 . SER 18 18 51356 1 . PRO 19 19 51356 1 . TRP 20 20 51356 1 . ASP 21 21 51356 1 . ILE 22 22 51356 1 . CYS 23 23 51356 1 . SER 24 24 51356 1 . VAL 25 25 51356 1 . THR 26 26 51356 1 . CYS 27 27 51356 1 . GLY 28 28 51356 1 . GLY 29 29 51356 1 . GLY 30 30 51356 1 . VAL 31 31 51356 1 . GLN 32 32 51356 1 . LYS 33 33 51356 1 . ARG 34 34 51356 1 . SER 35 35 51356 1 . ARG 36 36 51356 1 . LEU 37 37 51356 1 . CYS 38 38 51356 1 . ASN 39 39 51356 1 . ASN 40 40 51356 1 . PRO 41 41 51356 1 . ALA 42 42 51356 1 . PRO 43 43 51356 1 . GLN 44 44 51356 1 . PHE 45 45 51356 1 . GLY 46 46 51356 1 . GLY 47 47 51356 1 . LYS 48 48 51356 1 . ASP 49 49 51356 1 . CYS 50 50 51356 1 . VAL 51 51 51356 1 . GLY 52 52 51356 1 . ASP 53 53 51356 1 . VAL 54 54 51356 1 . THR 55 55 51356 1 . GLU 56 56 51356 1 . ASN 57 57 51356 1 . GLN 58 58 51356 1 . ILE 59 59 51356 1 . CYS 60 60 51356 1 . ASN 61 61 51356 1 . LYS 62 62 51356 1 . GLN 63 63 51356 1 . ASP 64 64 51356 1 . CYS 65 65 51356 1 . PRO 66 66 51356 1 . ILE 67 67 51356 1 . LEU 68 68 51356 1 . GLU 69 69 51356 1 . HIS 70 70 51356 1 . HIS 71 71 51356 1 . HIS 72 72 51356 1 . HIS 73 73 51356 1 . HIS 74 74 51356 1 . HIS 75 75 51356 1 stop_ save_ save_entity_FUC _Entity.Sf_category entity _Entity.Sf_framecode entity_FUC _Entity.Entry_ID 51356 _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 51356 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 51356 2 FUC 'Three letter code' 51356 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 51356 2 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 51356 _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 . . . . . . . . . . . . . 51356 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 51356 _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+ . . . 51356 1 2 2 $entity_FUC . 'enzymatic semisynthesis' . . . . . . . . . plasmid . . . . . 'POFUT2-catalyzed addition using GDP-fucose as substrate' 51356 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 51356 _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 51356 FUC C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 51356 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 51356 FUC C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 51356 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 51356 FUC OC1C(O)C(OC(O)C1O)C SMILES ACDLabs 10.04 51356 FUC SHZGCJCMOBCMKK-SXUWKVJYSA-N InChIKey InChI 1.03 51356 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 51356 FUC 6-deoxy-alpha-L-galactopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 51356 FUC Fuc 'SNFG CARBOHYDRATE SYMBOL' GMML 1.0 51356 FUC LFucpa 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML 1.0 51356 FUC a-L-Fucp 'IUPAC CARBOHYDRATE SYMBOL' PDB-CARE 1.0 51356 FUC a-L-fucopyranose 'COMMON NAME' GMML 1.0 51356 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 . 51356 FUC 'CARBOHYDRATE ISOMER' L PDB . 51356 FUC 'CARBOHYDRATE RING' pyranose PDB . 51356 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 . 51356 FUC C2 C2 C2 C2 . C . . S 0 . . . 1 N N . . . . -7.978 . -3.315 . 4.329 . 0.120 0.513 -1.233 2 . 51356 FUC C3 C3 C3 C3 . C . . R 0 . . . 1 N N . . . . -8.027 . -2.528 . 3.024 . -0.831 -0.576 -0.728 3 . 51356 FUC C4 C4 C4 C4 . C . . S 0 . . . 1 N N . . . . -8.835 . -3.301 . 1.987 . -1.016 -0.402 0.783 4 . 51356 FUC C5 C5 C5 C5 . C . . S 0 . . . 1 N N . . . . -8.262 . -4.708 . 1.820 . 0.359 -0.379 1.454 5 . 51356 FUC C6 C6 C6 C6 . C . . N 0 . . . 1 N N . . . . -9.101 . -5.570 . 0.898 . 0.185 -0.241 2.967 6 . 51356 FUC O1 O1 O1 O1 . O . . N 0 . . . 1 N Y . . . . -6.071 . -4.612 . 3.693 . 2.007 -0.823 -0.535 7 . 51356 FUC O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . -7.160 . -2.636 . 5.269 . 0.424 0.284 -2.610 8 . 51356 FUC O3 O3 O3 O3 . O . . N 0 . . . 1 N N . . . . -8.624 . -1.259 . 3.250 . -2.094 -0.452 -1.385 9 . 51356 FUC O4 O4 O4 O4 . O . . N 0 . . . 1 N N . . . . -10.192 . -3.382 . 2.400 . -1.700 0.824 1.044 10 . 51356 FUC O5 O5 O5 O5 . O . . N 0 . . . 1 N N . . . . -8.205 . -5.378 . 3.096 . 1.116 0.724 0.961 11 . 51356 FUC H1 H1 H1 H1 . H . . N 0 . . . 1 N N . . . . -7.457 . -5.315 . 5.005 . 2.101 1.225 -0.780 12 . 51356 FUC H2 H2 H2 H2 . H . . N 0 . . . 1 N N . . . . -9.010 . -3.406 . 4.739 . -0.350 1.489 -1.121 13 . 51356 FUC H3 H3 H3 H3 . H . . N 0 . . . 1 N N . . . . -6.988 . -2.381 . 2.645 . -0.406 -1.558 -0.935 14 . 51356 FUC H4 H4 H4 H4 . H . . N 0 . . . 1 N N . . . . -8.777 . -2.767 . 1.009 . -1.598 -1.235 1.178 15 . 51356 FUC H5 H5 H5 H5 . H . . N 0 . . . 1 N N . . . . -7.245 . -4.579 . 1.379 . 0.886 -1.307 1.232 16 . 51356 FUC H61 H61 H61 1H6 . H . . N 0 . . . 1 N N . . . . -8.683 . -6.596 . 0.776 . 1.164 -0.226 3.446 17 . 51356 FUC H62 H62 H62 2H6 . H . . N 0 . . . 1 N N . . . . -10.162 . -5.606 . 1.238 . -0.341 0.686 3.190 18 . 51356 FUC H63 H63 H63 3H6 . H . . N 0 . . . 1 N N . . . . -9.246 . -5.076 . -0.090 . -0.391 -1.085 3.345 19 . 51356 FUC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N Y . . . . -5.720 . -5.480 . 3.532 . 2.818 -0.808 -0.008 20 . 51356 FUC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 N Y . . . . -7.510 . -1.767 . 5.429 . 1.029 0.986 -2.884 21 . 51356 FUC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 N Y . . . . -8.654 . -0.768 . 2.436 . -1.928 -0.555 -2.332 22 . 51356 FUC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 N Y . . . . -10.695 . -3.863 . 1.754 . -1.794 0.893 2.004 23 . 51356 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 . 51356 FUC 2 . SING C1 O1 N N 2 . 51356 FUC 3 . SING C1 O5 N N 3 . 51356 FUC 4 . SING C1 H1 N N 4 . 51356 FUC 5 . SING C2 C3 N N 5 . 51356 FUC 6 . SING C2 O2 N N 6 . 51356 FUC 7 . SING C2 H2 N N 7 . 51356 FUC 8 . SING C3 C4 N N 8 . 51356 FUC 9 . SING C3 O3 N N 9 . 51356 FUC 10 . SING C3 H3 N N 10 . 51356 FUC 11 . SING C4 C5 N N 11 . 51356 FUC 12 . SING C4 O4 N N 12 . 51356 FUC 13 . SING C4 H4 N N 13 . 51356 FUC 14 . SING C5 C6 N N 14 . 51356 FUC 15 . SING C5 O5 N N 15 . 51356 FUC 16 . SING C5 H5 N N 16 . 51356 FUC 17 . SING C6 H61 N N 17 . 51356 FUC 18 . SING C6 H62 N N 18 . 51356 FUC 19 . SING C6 H63 N N 19 . 51356 FUC 20 . SING O1 HO1 N N 20 . 51356 FUC 21 . SING O2 HO2 N N 21 . 51356 FUC 22 . SING O3 HO3 N N 22 . 51356 FUC 23 . SING O4 HO4 N N 23 . 51356 FUC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51356 _Sample.ID 1 _Sample.Name TSR3NC2_Fuc _Sample.Type solution _Sample.Sub_type . _Sample.Details '[U-13C; U-15N] TSR3, [U-13C] fucose. 90 ul in 3mm Shigemi tube.' _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 . . 260 . . uM . . . . 51356 1 2 Fuc [U-13C] . . 2 $entity_FUC . . 260 . . uM . . . . 51356 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51356 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51356 1 5 DSS 'natural abundance' . . . . . . 4 . . uM . . . . 51356 1 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51356 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 51356 _Sample.ID 2 _Sample.Name TSR3NC3_Fuc _Sample.Type solution _Sample.Sub_type . _Sample.Details '[U-13C; U-15N] TSR3, natural abundance fucose. 300 ul in 5mm Shigemi tube.' _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 . . . . 51356 2 2 Fuc 'natural abundance' . . 2 $entity_FUC . . 240 . . uM . . . . 51356 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51356 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51356 2 5 DSS 'natural abundance' . . . . . . 4 . . uM . . . . 51356 2 6 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 51356 2 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 51356 _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 51356 1 pH 6.5 . pH 51356 1 pressure 1 . atm 51356 1 temperature 298.1 . K 51356 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51356 _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 . 51356 1 processing . 51356 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51356 _Software.ID 2 _Software.Type . _Software.Name VNMRj _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51356 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51356 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51356 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51356 _Software.ID 4 _Software.Type . _Software.Name istHMS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51356 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51356 _Software.ID 5 _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' . 51356 5 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 51356 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Varian 800' _NMR_spectrometer.Details '5mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 51356 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Varian 900' _NMR_spectrometer.Details '5mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 51356 _NMR_spectrometer.ID 3 _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_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 51356 _NMR_spectrometer.ID 4 _NMR_spectrometer.Name 'Varian 600' _NMR_spectrometer.Details '5mm inverse cryogenic probe' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 51356 _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 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 2 '2D 1H-13C CT-HSQC aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 3 '2D 1H-13C CT-HSQC aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 4 '3D HNCO' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 5 '3D (HACA)CONH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 6 '3D CBCA(CO)NH' yes yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 7 '3D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 8 '3D HBHA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $NMR_spectrometer_4 . . . . . . . . . . . . . . . . . 51356 1 9 '3D (H)CCH-COSY aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 10 '3D (H)CCH-TOCSY aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 11 '3D (H)CCH-COSY aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 51356 1 12 '3D 1H-15N,13C NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 'Simultaneous 13C,15N-edited [1H, 1H] NOESY' 51356 1 13 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51356 1 14 '2D 1H-13C CT-HSQC aliphatic' yes no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . . 51356 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' tsr3nc_fuc_nhsqc_900_157_164.tgz . 'Time-domain (raw spectral data)' . . 51356 1 2 '2D 1H-13C CT-HSQC aliphatic' tsr3nc_fuc_chsqc_ct_ali_900_165.tgz . 'Time-domain (raw spectral data)' . . 51356 1 3 '2D 1H-13C CT-HSQC aromatic' tsr3nc_fuc_chsqc_ct_aro_900_171.tgz . 'NMR experiment directory' . . 51356 1 4 '3D HNCO' tsr3nc_fuc_hnco_nus_900_160.tgz . 'Time-domain (raw spectral data)' . . 51356 1 5 '3D (HACA)CONH' tsr3nc_fuc_hcaco_900_161.tgz . 'Time-domain (raw spectral data)' . . 51356 1 6 '3D CBCA(CO)NH' tsr3nc_fuc_cbcaconh_nus_900_159.tgz . 'Time-domain (raw spectral data)' . . 51356 1 7 '3D HNCACB' tsr3nc_fuc_hncacb_900_158.tgz . 'Time-domain (raw spectral data)' . . 51356 1 8 '3D HBHA(CO)NH' tsr3nc_fuc_hbhaconh_600_217.tgz . 'Time-domain (raw spectral data)' . . 51356 1 9 '3D (H)CCH-COSY aliphatic' tsr3nc_fuc_hcch_cosy_ali_900_167.tgz . 'Time-domain (raw spectral data)' . . 51356 1 10 '3D (H)CCH-TOCSY aliphatic' tsr3nc_fuc_hcch_tocsy_ali_900_168_172.tgz . 'Time-domain (raw spectral data)' . . 51356 1 11 '3D (H)CCH-COSY aromatic' tsr3nc_fuc_hcch_cosy_aro_900_170.tgz . 'Time-domain (raw spectral data)' . . 51356 1 12 '3D 1H-15N,13C NOESY' tsr3nc_simnoesy_800_216.tgz . 'Time-domain (raw spectral data)' . . 51356 1 13 '2D 1H-15N HSQC' tsr3nc3_fuc_nhsqc_900_3.tgz . 'Time-domain (raw spectral data)' . . 51356 1 14 '2D 1H-13C CT-HSQC aliphatic' tsr3nc3_fuc_chsqc_ct_ali_900_6.tgz . 'Time-domain (raw spectral data)' . . 51356 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 51356 _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 . . . . . 51356 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51356 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51356 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 51356 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name tsr3fuc _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' . . . 51356 1 2 '2D 1H-13C CT-HSQC aliphatic' . . . 51356 1 3 '2D 1H-13C CT-HSQC aromatic' . . . 51356 1 4 '3D HNCO' . . . 51356 1 5 '3D (HACA)CONH' . . . 51356 1 6 '3D CBCA(CO)NH' . . . 51356 1 7 '3D HNCACB' . . . 51356 1 8 '3D HBHA(CO)NH' . . . 51356 1 9 '3D (H)CCH-COSY aliphatic' . . . 51356 1 10 '3D (H)CCH-TOCSY aliphatic' . . . 51356 1 11 '3D (H)CCH-COSY aromatic' . . . 51356 1 12 '3D 1H-15N,13C NOESY' . . . 51356 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 5 $software_5 . . 51356 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 4.716 0.020 . 1 . . . . . 2 ASP HA . 51356 1 2 . 1 . 1 2 2 ASP HB2 H 1 2.550 0.020 . 2 . . . . . 2 ASP HB2 . 51356 1 3 . 1 . 1 2 2 ASP HB3 H 1 2.702 0.020 . 2 . . . . . 2 ASP HB3 . 51356 1 4 . 1 . 1 2 2 ASP CA C 13 54.207 0.3 . 1 . . . . . 2 ASP CA . 51356 1 5 . 1 . 1 2 2 ASP CB C 13 41.362 0.3 . 1 . . . . . 2 ASP CB . 51356 1 6 . 1 . 1 3 3 ILE H H 1 8.294 0.020 . 1 . . . . . 3 ILE H . 51356 1 7 . 1 . 1 3 3 ILE HA H 1 4.177 0.020 . 1 . . . . . 3 ILE HA . 51356 1 8 . 1 . 1 3 3 ILE HB H 1 1.898 0.020 . 1 . . . . . 3 ILE HB . 51356 1 9 . 1 . 1 3 3 ILE HG12 H 1 1.201 0.020 . 2 . . . . . 3 ILE HG12 . 51356 1 10 . 1 . 1 3 3 ILE HG13 H 1 1.458 0.020 . 2 . . . . . 3 ILE HG13 . 51356 1 11 . 1 . 1 3 3 ILE HG21 H 1 0.917 0.020 . 1 . . . . . 3 ILE HG2 . 51356 1 12 . 1 . 1 3 3 ILE HG22 H 1 0.917 0.020 . 1 . . . . . 3 ILE HG2 . 51356 1 13 . 1 . 1 3 3 ILE HG23 H 1 0.917 0.020 . 1 . . . . . 3 ILE HG2 . 51356 1 14 . 1 . 1 3 3 ILE HD11 H 1 0.871 0.020 . 1 . . . . . 3 ILE HD1 . 51356 1 15 . 1 . 1 3 3 ILE HD12 H 1 0.871 0.020 . 1 . . . . . 3 ILE HD1 . 51356 1 16 . 1 . 1 3 3 ILE HD13 H 1 0.871 0.020 . 1 . . . . . 3 ILE HD1 . 51356 1 17 . 1 . 1 3 3 ILE C C 13 176.666 0.3 . 1 . . . . . 3 ILE C . 51356 1 18 . 1 . 1 3 3 ILE CA C 13 61.297 0.3 . 1 . . . . . 3 ILE CA . 51356 1 19 . 1 . 1 3 3 ILE CB C 13 38.779 0.3 . 1 . . . . . 3 ILE CB . 51356 1 20 . 1 . 1 3 3 ILE CG1 C 13 27.117 0.3 . 1 . . . . . 3 ILE CG1 . 51356 1 21 . 1 . 1 3 3 ILE CG2 C 13 17.517 0.3 . 1 . . . . . 3 ILE CG2 . 51356 1 22 . 1 . 1 3 3 ILE CD1 C 13 13.099 0.3 . 1 . . . . . 3 ILE CD1 . 51356 1 23 . 1 . 1 3 3 ILE N N 15 121.241 0.3 . 1 . . . . . 3 ILE N . 51356 1 24 . 1 . 1 4 4 GLY H H 1 8.479 0.020 . 1 . . . . . 4 GLY H . 51356 1 25 . 1 . 1 4 4 GLY HA2 H 1 3.887 0.020 . 2 . . . . . 4 GLY HA2 . 51356 1 26 . 1 . 1 4 4 GLY HA3 H 1 3.939 0.020 . 2 . . . . . 4 GLY HA3 . 51356 1 27 . 1 . 1 4 4 GLY C C 13 173.926 0.3 . 1 . . . . . 4 GLY C . 51356 1 28 . 1 . 1 4 4 GLY CA C 13 45.287 0.3 . 1 . . . . . 4 GLY CA . 51356 1 29 . 1 . 1 4 4 GLY N N 15 112.524 0.3 . 1 . . . . . 4 GLY N . 51356 1 30 . 1 . 1 5 5 ILE H H 1 7.879 0.020 . 1 . . . . . 5 ILE H . 51356 1 31 . 1 . 1 5 5 ILE HA H 1 4.155 0.020 . 1 . . . . . 5 ILE HA . 51356 1 32 . 1 . 1 5 5 ILE HB H 1 1.823 0.020 . 1 . . . . . 5 ILE HB . 51356 1 33 . 1 . 1 5 5 ILE HG12 H 1 1.121 0.020 . 2 . . . . . 5 ILE HG12 . 51356 1 34 . 1 . 1 5 5 ILE HG13 H 1 1.386 0.020 . 2 . . . . . 5 ILE HG13 . 51356 1 35 . 1 . 1 5 5 ILE HG21 H 1 0.851 0.020 . 1 . . . . . 5 ILE HG2 . 51356 1 36 . 1 . 1 5 5 ILE HG22 H 1 0.851 0.020 . 1 . . . . . 5 ILE HG2 . 51356 1 37 . 1 . 1 5 5 ILE HG23 H 1 0.851 0.020 . 1 . . . . . 5 ILE HG2 . 51356 1 38 . 1 . 1 5 5 ILE HD11 H 1 0.836 0.020 . 1 . . . . . 5 ILE HD1 . 51356 1 39 . 1 . 1 5 5 ILE HD12 H 1 0.836 0.020 . 1 . . . . . 5 ILE HD1 . 51356 1 40 . 1 . 1 5 5 ILE HD13 H 1 0.836 0.020 . 1 . . . . . 5 ILE HD1 . 51356 1 41 . 1 . 1 5 5 ILE C C 13 175.861 0.3 . 1 . . . . . 5 ILE C . 51356 1 42 . 1 . 1 5 5 ILE CA C 13 60.872 0.3 . 1 . . . . . 5 ILE CA . 51356 1 43 . 1 . 1 5 5 ILE CB C 13 38.805 0.3 . 1 . . . . . 5 ILE CB . 51356 1 44 . 1 . 1 5 5 ILE CG1 C 13 27.004 0.3 . 1 . . . . . 5 ILE CG1 . 51356 1 45 . 1 . 1 5 5 ILE CG2 C 13 17.448 0.3 . 1 . . . . . 5 ILE CG2 . 51356 1 46 . 1 . 1 5 5 ILE CD1 C 13 12.920 0.3 . 1 . . . . . 5 ILE CD1 . 51356 1 47 . 1 . 1 5 5 ILE N N 15 119.466 0.3 . 1 . . . . . 5 ILE N . 51356 1 48 . 1 . 1 6 6 ASN H H 1 8.404 0.020 . 1 . . . . . 6 ASN H . 51356 1 49 . 1 . 1 6 6 ASN HA H 1 4.628 0.020 . 1 . . . . . 6 ASN HA . 51356 1 50 . 1 . 1 6 6 ASN HB2 H 1 2.638 0.020 . 2 . . . . . 6 ASN HB2 . 51356 1 51 . 1 . 1 6 6 ASN HB3 H 1 2.705 0.020 . 2 . . . . . 6 ASN HB3 . 51356 1 52 . 1 . 1 6 6 ASN HD21 H 1 7.531 0.020 . 1 . . . . . 6 ASN HD21 . 51356 1 53 . 1 . 1 6 6 ASN HD22 H 1 6.871 0.020 . 1 . . . . . 6 ASN HD22 . 51356 1 54 . 1 . 1 6 6 ASN C C 13 174.673 0.3 . 1 . . . . . 6 ASN C . 51356 1 55 . 1 . 1 6 6 ASN CA C 13 53.062 0.3 . 1 . . . . . 6 ASN CA . 51356 1 56 . 1 . 1 6 6 ASN CB C 13 39.111 0.3 . 1 . . . . . 6 ASN CB . 51356 1 57 . 1 . 1 6 6 ASN N N 15 122.676 0.3 . 1 . . . . . 6 ASN N . 51356 1 58 . 1 . 1 6 6 ASN ND2 N 15 113.119 0.3 . 1 . . . . . 6 ASN ND2 . 51356 1 59 . 1 . 1 7 7 SER H H 1 7.856 0.020 . 1 . . . . . 7 SER H . 51356 1 60 . 1 . 1 7 7 SER HA H 1 3.926 0.020 . 1 . . . . . 7 SER HA . 51356 1 61 . 1 . 1 7 7 SER HB2 H 1 3.039 0.020 . 2 . . . . . 7 SER HB2 . 51356 1 62 . 1 . 1 7 7 SER HB3 H 1 3.068 0.020 . 2 . . . . . 7 SER HB3 . 51356 1 63 . 1 . 1 7 7 SER C C 13 172.930 0.3 . 1 . . . . . 7 SER C . 51356 1 64 . 1 . 1 7 7 SER CA C 13 57.345 0.3 . 1 . . . . . 7 SER CA . 51356 1 65 . 1 . 1 7 7 SER CB C 13 63.330 0.3 . 1 . . . . . 7 SER CB . 51356 1 66 . 1 . 1 7 7 SER N N 15 116.689 0.3 . 1 . . . . . 7 SER N . 51356 1 67 . 1 . 1 8 8 ASP H H 1 7.871 0.020 . 1 . . . . . 8 ASP H . 51356 1 68 . 1 . 1 8 8 ASP HA H 1 4.772 0.020 . 1 . . . . . 8 ASP HA . 51356 1 69 . 1 . 1 8 8 ASP HB2 H 1 2.413 0.020 . 2 . . . . . 8 ASP HB2 . 51356 1 70 . 1 . 1 8 8 ASP HB3 H 1 2.610 0.020 . 2 . . . . . 8 ASP HB3 . 51356 1 71 . 1 . 1 8 8 ASP C C 13 173.265 0.3 . 1 . . . . . 8 ASP C . 51356 1 72 . 1 . 1 8 8 ASP CA C 13 52.824 0.3 . 1 . . . . . 8 ASP CA . 51356 1 73 . 1 . 1 8 8 ASP CB C 13 40.029 0.3 . 1 . . . . . 8 ASP CB . 51356 1 74 . 1 . 1 8 8 ASP N N 15 123.370 0.3 . 1 . . . . . 8 ASP N . 51356 1 75 . 1 . 1 9 9 PRO HA H 1 4.440 0.020 . 1 . . . . . 9 PRO HA . 51356 1 76 . 1 . 1 9 9 PRO HB2 H 1 1.670 0.020 . 2 . . . . . 9 PRO HB2 . 51356 1 77 . 1 . 1 9 9 PRO HB3 H 1 1.925 0.020 . 2 . . . . . 9 PRO HB3 . 51356 1 78 . 1 . 1 9 9 PRO HG2 H 1 2.063 0.020 . 2 . . . . . 9 PRO HG2 . 51356 1 79 . 1 . 1 9 9 PRO HG3 H 1 2.133 0.020 . 2 . . . . . 9 PRO HG3 . 51356 1 80 . 1 . 1 9 9 PRO HD2 H 1 3.622 0.020 . 2 . . . . . 9 PRO HD2 . 51356 1 81 . 1 . 1 9 9 PRO HD3 H 1 3.926 0.020 . 2 . . . . . 9 PRO HD3 . 51356 1 82 . 1 . 1 9 9 PRO C C 13 176.895 0.3 . 1 . . . . . 9 PRO C . 51356 1 83 . 1 . 1 9 9 PRO CA C 13 63.348 0.3 . 1 . . . . . 9 PRO CA . 51356 1 84 . 1 . 1 9 9 PRO CB C 13 32.099 0.3 . 1 . . . . . 9 PRO CB . 51356 1 85 . 1 . 1 9 9 PRO CG C 13 27.322 0.3 . 1 . . . . . 9 PRO CG . 51356 1 86 . 1 . 1 9 9 PRO CD C 13 50.454 0.3 . 1 . . . . . 9 PRO CD . 51356 1 87 . 1 . 1 10 10 ILE H H 1 8.207 0.020 . 1 . . . . . 10 ILE H . 51356 1 88 . 1 . 1 10 10 ILE HA H 1 4.182 0.020 . 1 . . . . . 10 ILE HA . 51356 1 89 . 1 . 1 10 10 ILE HB H 1 1.610 0.020 . 1 . . . . . 10 ILE HB . 51356 1 90 . 1 . 1 10 10 ILE HG12 H 1 1.083 0.020 . 2 . . . . . 10 ILE HG12 . 51356 1 91 . 1 . 1 10 10 ILE HG13 H 1 1.734 0.020 . 2 . . . . . 10 ILE HG13 . 51356 1 92 . 1 . 1 10 10 ILE HG21 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51356 1 93 . 1 . 1 10 10 ILE HG22 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51356 1 94 . 1 . 1 10 10 ILE HG23 H 1 0.797 0.020 . 1 . . . . . 10 ILE HG2 . 51356 1 95 . 1 . 1 10 10 ILE HD11 H 1 0.902 0.020 . 1 . . . . . 10 ILE HD1 . 51356 1 96 . 1 . 1 10 10 ILE HD12 H 1 0.902 0.020 . 1 . . . . . 10 ILE HD1 . 51356 1 97 . 1 . 1 10 10 ILE HD13 H 1 0.902 0.020 . 1 . . . . . 10 ILE HD1 . 51356 1 98 . 1 . 1 10 10 ILE C C 13 175.554 0.3 . 1 . . . . . 10 ILE C . 51356 1 99 . 1 . 1 10 10 ILE CA C 13 60.116 0.3 . 1 . . . . . 10 ILE CA . 51356 1 100 . 1 . 1 10 10 ILE CB C 13 40.354 0.3 . 1 . . . . . 10 ILE CB . 51356 1 101 . 1 . 1 10 10 ILE CG1 C 13 26.806 0.3 . 1 . . . . . 10 ILE CG1 . 51356 1 102 . 1 . 1 10 10 ILE CG2 C 13 17.185 0.3 . 1 . . . . . 10 ILE CG2 . 51356 1 103 . 1 . 1 10 10 ILE CD1 C 13 12.904 0.3 . 1 . . . . . 10 ILE CD1 . 51356 1 104 . 1 . 1 10 10 ILE N N 15 123.573 0.3 . 1 . . . . . 10 ILE N . 51356 1 105 . 1 . 1 11 11 ASN H H 1 8.676 0.020 . 1 . . . . . 11 ASN H . 51356 1 106 . 1 . 1 11 11 ASN HA H 1 4.656 0.020 . 1 . . . . . 11 ASN HA . 51356 1 107 . 1 . 1 11 11 ASN HB2 H 1 2.609 0.020 . 2 . . . . . 11 ASN HB2 . 51356 1 108 . 1 . 1 11 11 ASN HB3 H 1 2.885 0.020 . 2 . . . . . 11 ASN HB3 . 51356 1 109 . 1 . 1 11 11 ASN HD21 H 1 7.734 0.020 . 1 . . . . . 11 ASN HD21 . 51356 1 110 . 1 . 1 11 11 ASN HD22 H 1 7.009 0.020 . 1 . . . . . 11 ASN HD22 . 51356 1 111 . 1 . 1 11 11 ASN C C 13 175.114 0.3 . 1 . . . . . 11 ASN C . 51356 1 112 . 1 . 1 11 11 ASN CA C 13 52.466 0.3 . 1 . . . . . 11 ASN CA . 51356 1 113 . 1 . 1 11 11 ASN CB C 13 38.095 0.3 . 1 . . . . . 11 ASN CB . 51356 1 114 . 1 . 1 11 11 ASN N N 15 125.347 0.3 . 1 . . . . . 11 ASN N . 51356 1 115 . 1 . 1 11 11 ASN ND2 N 15 114.334 0.3 . 1 . . . . . 11 ASN ND2 . 51356 1 116 . 1 . 1 12 12 GLY H H 1 8.967 0.020 . 1 . . . . . 12 GLY H . 51356 1 117 . 1 . 1 12 12 GLY HA2 H 1 2.893 0.020 . 2 . . . . . 12 GLY HA2 . 51356 1 118 . 1 . 1 12 12 GLY HA3 H 1 4.056 0.020 . 2 . . . . . 12 GLY HA3 . 51356 1 119 . 1 . 1 12 12 GLY C C 13 174.214 0.3 . 1 . . . . . 12 GLY C . 51356 1 120 . 1 . 1 12 12 GLY CA C 13 45.498 0.3 . 1 . . . . . 12 GLY CA . 51356 1 121 . 1 . 1 12 12 GLY N N 15 106.994 0.3 . 1 . . . . . 12 GLY N . 51356 1 122 . 1 . 1 13 13 GLY H H 1 8.815 0.020 . 1 . . . . . 13 GLY H . 51356 1 123 . 1 . 1 13 13 GLY HA2 H 1 3.442 0.020 . 2 . . . . . 13 GLY HA2 . 51356 1 124 . 1 . 1 13 13 GLY HA3 H 1 4.231 0.020 . 2 . . . . . 13 GLY HA3 . 51356 1 125 . 1 . 1 13 13 GLY C C 13 172.949 0.3 . 1 . . . . . 13 GLY C . 51356 1 126 . 1 . 1 13 13 GLY CA C 13 43.897 0.3 . 1 . . . . . 13 GLY CA . 51356 1 127 . 1 . 1 13 13 GLY N N 15 111.801 0.3 . 1 . . . . . 13 GLY N . 51356 1 128 . 1 . 1 14 14 TRP H H 1 8.211 0.020 . 1 . . . . . 14 TRP H . 51356 1 129 . 1 . 1 14 14 TRP HA H 1 4.868 0.020 . 1 . . . . . 14 TRP HA . 51356 1 130 . 1 . 1 14 14 TRP HB2 H 1 2.838 0.020 . 2 . . . . . 14 TRP HB2 . 51356 1 131 . 1 . 1 14 14 TRP HB3 H 1 3.218 0.020 . 2 . . . . . 14 TRP HB3 . 51356 1 132 . 1 . 1 14 14 TRP HD1 H 1 7.134 0.020 . 1 . . . . . 14 TRP HD1 . 51356 1 133 . 1 . 1 14 14 TRP HE1 H 1 9.495 0.020 . 1 . . . . . 14 TRP HE1 . 51356 1 134 . 1 . 1 14 14 TRP HE3 H 1 7.039 0.020 . 1 . . . . . 14 TRP HE3 . 51356 1 135 . 1 . 1 14 14 TRP HZ2 H 1 6.478 0.020 . 1 . . . . . 14 TRP HZ2 . 51356 1 136 . 1 . 1 14 14 TRP HZ3 H 1 6.623 0.020 . 1 . . . . . 14 TRP HZ3 . 51356 1 137 . 1 . 1 14 14 TRP HH2 H 1 6.806 0.020 . 1 . . . . . 14 TRP HH2 . 51356 1 138 . 1 . 1 14 14 TRP C C 13 180.382 0.3 . 1 . . . . . 14 TRP C . 51356 1 139 . 1 . 1 14 14 TRP CA C 13 57.286 0.3 . 1 . . . . . 14 TRP CA . 51356 1 140 . 1 . 1 14 14 TRP CB C 13 31.418 0.3 . 1 . . . . . 14 TRP CB . 51356 1 141 . 1 . 1 14 14 TRP CD1 C 13 127.427 0.3 . 1 . . . . . 14 TRP CD1 . 51356 1 142 . 1 . 1 14 14 TRP CE3 C 13 119.893 0.3 . 1 . . . . . 14 TRP CE3 . 51356 1 143 . 1 . 1 14 14 TRP CZ2 C 13 114.284 0.3 . 1 . . . . . 14 TRP CZ2 . 51356 1 144 . 1 . 1 14 14 TRP CZ3 C 13 121.586 0.3 . 1 . . . . . 14 TRP CZ3 . 51356 1 145 . 1 . 1 14 14 TRP CH2 C 13 124.574 0.3 . 1 . . . . . 14 TRP CH2 . 51356 1 146 . 1 . 1 14 14 TRP N N 15 121.945 0.3 . 1 . . . . . 14 TRP N . 51356 1 147 . 1 . 1 14 14 TRP NE1 N 15 127.248 0.3 . 1 . . . . . 14 TRP NE1 . 51356 1 148 . 1 . 1 15 15 GLY H H 1 9.270 0.020 . 1 . . . . . 15 GLY H . 51356 1 149 . 1 . 1 15 15 GLY HA2 H 1 4.250 0.020 . 2 . . . . . 15 GLY HA2 . 51356 1 150 . 1 . 1 15 15 GLY HA3 H 1 4.286 0.020 . 2 . . . . . 15 GLY HA3 . 51356 1 151 . 1 . 1 15 15 GLY CA C 13 44.286 0.3 . 1 . . . . . 15 GLY CA . 51356 1 152 . 1 . 1 15 15 GLY N N 15 111.406 0.3 . 1 . . . . . 15 GLY N . 51356 1 153 . 1 . 1 16 16 PRO HA H 1 4.325 0.020 . 1 . . . . . 16 PRO HA . 51356 1 154 . 1 . 1 16 16 PRO HB2 H 1 1.860 0.020 . 2 . . . . . 16 PRO HB2 . 51356 1 155 . 1 . 1 16 16 PRO HB3 H 1 2.263 0.020 . 2 . . . . . 16 PRO HB3 . 51356 1 156 . 1 . 1 16 16 PRO HG2 H 1 1.955 0.020 . 2 . . . . . 16 PRO HG2 . 51356 1 157 . 1 . 1 16 16 PRO HG3 H 1 1.990 0.020 . 2 . . . . . 16 PRO HG3 . 51356 1 158 . 1 . 1 16 16 PRO HD2 H 1 3.526 0.020 . 2 . . . . . 16 PRO HD2 . 51356 1 159 . 1 . 1 16 16 PRO HD3 H 1 3.642 0.020 . 2 . . . . . 16 PRO HD3 . 51356 1 160 . 1 . 1 16 16 PRO C C 13 178.091 0.3 . 1 . . . . . 16 PRO C . 51356 1 161 . 1 . 1 16 16 PRO CA C 13 61.869 0.3 . 1 . . . . . 16 PRO CA . 51356 1 162 . 1 . 1 16 16 PRO CB C 13 32.248 0.3 . 1 . . . . . 16 PRO CB . 51356 1 163 . 1 . 1 16 16 PRO CG C 13 26.939 0.3 . 1 . . . . . 16 PRO CG . 51356 1 164 . 1 . 1 16 16 PRO CD C 13 49.267 0.3 . 1 . . . . . 16 PRO CD . 51356 1 165 . 1 . 1 17 17 TRP H H 1 8.205 0.020 . 1 . . . . . 17 TRP H . 51356 1 166 . 1 . 1 17 17 TRP HA H 1 4.398 0.020 . 1 . . . . . 17 TRP HA . 51356 1 167 . 1 . 1 17 17 TRP HB2 H 1 2.670 0.020 . 2 . . . . . 17 TRP HB2 . 51356 1 168 . 1 . 1 17 17 TRP HB3 H 1 2.968 0.020 . 2 . . . . . 17 TRP HB3 . 51356 1 169 . 1 . 1 17 17 TRP HD1 H 1 7.102 0.020 . 1 . . . . . 17 TRP HD1 . 51356 1 170 . 1 . 1 17 17 TRP HE1 H 1 9.796 0.020 . 1 . . . . . 17 TRP HE1 . 51356 1 171 . 1 . 1 17 17 TRP HE3 H 1 6.799 0.020 . 1 . . . . . 17 TRP HE3 . 51356 1 172 . 1 . 1 17 17 TRP HZ2 H 1 6.927 0.020 . 1 . . . . . 17 TRP HZ2 . 51356 1 173 . 1 . 1 17 17 TRP HZ3 H 1 6.496 0.020 . 1 . . . . . 17 TRP HZ3 . 51356 1 174 . 1 . 1 17 17 TRP HH2 H 1 6.337 0.020 . 1 . . . . . 17 TRP HH2 . 51356 1 175 . 1 . 1 17 17 TRP C C 13 177.968 0.3 . 1 . . . . . 17 TRP C . 51356 1 176 . 1 . 1 17 17 TRP CA C 13 57.534 0.3 . 1 . . . . . 17 TRP CA . 51356 1 177 . 1 . 1 17 17 TRP CB C 13 30.874 0.3 . 1 . . . . . 17 TRP CB . 51356 1 178 . 1 . 1 17 17 TRP CD1 C 13 127.291 0.3 . 1 . . . . . 17 TRP CD1 . 51356 1 179 . 1 . 1 17 17 TRP CE3 C 13 118.527 0.3 . 1 . . . . . 17 TRP CE3 . 51356 1 180 . 1 . 1 17 17 TRP CZ2 C 13 114.234 0.3 . 1 . . . . . 17 TRP CZ2 . 51356 1 181 . 1 . 1 17 17 TRP CZ3 C 13 121.557 0.3 . 1 . . . . . 17 TRP CZ3 . 51356 1 182 . 1 . 1 17 17 TRP CH2 C 13 123.884 0.3 . 1 . . . . . 17 TRP CH2 . 51356 1 183 . 1 . 1 17 17 TRP N N 15 120.359 0.3 . 1 . . . . . 17 TRP N . 51356 1 184 . 1 . 1 17 17 TRP NE1 N 15 128.937 0.3 . 1 . . . . . 17 TRP NE1 . 51356 1 185 . 1 . 1 18 18 SER H H 1 9.366 0.020 . 1 . . . . . 18 SER H . 51356 1 186 . 1 . 1 18 18 SER HA H 1 4.656 0.020 . 1 . . . . . 18 SER HA . 51356 1 187 . 1 . 1 18 18 SER HB2 H 1 4.035 0.020 . 2 . . . . . 18 SER HB2 . 51356 1 188 . 1 . 1 18 18 SER HB3 H 1 4.448 0.020 . 2 . . . . . 18 SER HB3 . 51356 1 189 . 1 . 1 18 18 SER C C 13 171.321 0.3 . 1 . . . . . 18 SER C . 51356 1 190 . 1 . 1 18 18 SER CA C 13 57.691 0.3 . 1 . . . . . 18 SER CA . 51356 1 191 . 1 . 1 18 18 SER CB C 13 63.019 0.3 . 1 . . . . . 18 SER CB . 51356 1 192 . 1 . 1 18 18 SER N N 15 119.799 0.3 . 1 . . . . . 18 SER N . 51356 1 193 . 1 . 1 19 19 PRO HA H 1 4.427 0.020 . 1 . . . . . 19 PRO HA . 51356 1 194 . 1 . 1 19 19 PRO HB2 H 1 1.768 0.020 . 2 . . . . . 19 PRO HB2 . 51356 1 195 . 1 . 1 19 19 PRO HB3 H 1 2.437 0.020 . 2 . . . . . 19 PRO HB3 . 51356 1 196 . 1 . 1 19 19 PRO HG2 H 1 1.991 0.020 . 2 . . . . . 19 PRO HG2 . 51356 1 197 . 1 . 1 19 19 PRO HG3 H 1 2.064 0.020 . 2 . . . . . 19 PRO HG3 . 51356 1 198 . 1 . 1 19 19 PRO HD2 H 1 3.646 0.020 . 2 . . . . . 19 PRO HD2 . 51356 1 199 . 1 . 1 19 19 PRO HD3 H 1 3.846 0.020 . 2 . . . . . 19 PRO HD3 . 51356 1 200 . 1 . 1 19 19 PRO C C 13 177.968 0.3 . 1 . . . . . 19 PRO C . 51356 1 201 . 1 . 1 19 19 PRO CA C 13 62.805 0.3 . 1 . . . . . 19 PRO CA . 51356 1 202 . 1 . 1 19 19 PRO CB C 13 31.903 0.3 . 1 . . . . . 19 PRO CB . 51356 1 203 . 1 . 1 19 19 PRO CG C 13 27.936 0.3 . 1 . . . . . 19 PRO CG . 51356 1 204 . 1 . 1 19 19 PRO CD C 13 50.171 0.3 . 1 . . . . . 19 PRO CD . 51356 1 205 . 1 . 1 20 20 TRP H H 1 8.174 0.020 . 1 . . . . . 20 TRP H . 51356 1 206 . 1 . 1 20 20 TRP HA H 1 4.498 0.020 . 1 . . . . . 20 TRP HA . 51356 1 207 . 1 . 1 20 20 TRP HB2 H 1 2.882 0.020 . 2 . . . . . 20 TRP HB2 . 51356 1 208 . 1 . 1 20 20 TRP HB3 H 1 3.133 0.020 . 2 . . . . . 20 TRP HB3 . 51356 1 209 . 1 . 1 20 20 TRP HD1 H 1 7.265 0.020 . 1 . . . . . 20 TRP HD1 . 51356 1 210 . 1 . 1 20 20 TRP HE1 H 1 9.889 0.020 . 1 . . . . . 20 TRP HE1 . 51356 1 211 . 1 . 1 20 20 TRP HE3 H 1 6.989 0.020 . 1 . . . . . 20 TRP HE3 . 51356 1 212 . 1 . 1 20 20 TRP HZ2 H 1 6.921 0.020 . 1 . . . . . 20 TRP HZ2 . 51356 1 213 . 1 . 1 20 20 TRP HZ3 H 1 6.858 0.020 . 1 . . . . . 20 TRP HZ3 . 51356 1 214 . 1 . 1 20 20 TRP HH2 H 1 6.509 0.020 . 1 . . . . . 20 TRP HH2 . 51356 1 215 . 1 . 1 20 20 TRP C C 13 177.604 0.3 . 1 . . . . . 20 TRP C . 51356 1 216 . 1 . 1 20 20 TRP CA C 13 57.759 0.3 . 1 . . . . . 20 TRP CA . 51356 1 217 . 1 . 1 20 20 TRP CB C 13 30.180 0.3 . 1 . . . . . 20 TRP CB . 51356 1 218 . 1 . 1 20 20 TRP CD1 C 13 127.529 0.3 . 1 . . . . . 20 TRP CD1 . 51356 1 219 . 1 . 1 20 20 TRP CE3 C 13 118.768 0.3 . 1 . . . . . 20 TRP CE3 . 51356 1 220 . 1 . 1 20 20 TRP CZ2 C 13 114.966 0.3 . 1 . . . . . 20 TRP CZ2 . 51356 1 221 . 1 . 1 20 20 TRP CZ3 C 13 122.917 0.3 . 1 . . . . . 20 TRP CZ3 . 51356 1 222 . 1 . 1 20 20 TRP CH2 C 13 123.327 0.3 . 1 . . . . . 20 TRP CH2 . 51356 1 223 . 1 . 1 20 20 TRP N N 15 124.027 0.3 . 1 . . . . . 20 TRP N . 51356 1 224 . 1 . 1 20 20 TRP NE1 N 15 128.860 0.3 . 1 . . . . . 20 TRP NE1 . 51356 1 225 . 1 . 1 21 21 ASP H H 1 9.015 0.020 . 1 . . . . . 21 ASP H . 51356 1 226 . 1 . 1 21 21 ASP HA H 1 4.680 0.020 . 1 . . . . . 21 ASP HA . 51356 1 227 . 1 . 1 21 21 ASP HB2 H 1 3.082 0.020 . 1 . . . . . 21 ASP HB2 . 51356 1 228 . 1 . 1 21 21 ASP HB3 H 1 3.082 0.020 . 1 . . . . . 21 ASP HB3 . 51356 1 229 . 1 . 1 21 21 ASP C C 13 174.750 0.3 . 1 . . . . . 21 ASP C . 51356 1 230 . 1 . 1 21 21 ASP CA C 13 52.860 0.3 . 1 . . . . . 21 ASP CA . 51356 1 231 . 1 . 1 21 21 ASP CB C 13 41.009 0.3 . 1 . . . . . 21 ASP CB . 51356 1 232 . 1 . 1 21 21 ASP N N 15 123.705 0.3 . 1 . . . . . 21 ASP N . 51356 1 233 . 1 . 1 22 22 ILE H H 1 7.959 0.020 . 1 . . . . . 22 ILE H . 51356 1 234 . 1 . 1 22 22 ILE HA H 1 3.944 0.020 . 1 . . . . . 22 ILE HA . 51356 1 235 . 1 . 1 22 22 ILE HB H 1 1.789 0.020 . 1 . . . . . 22 ILE HB . 51356 1 236 . 1 . 1 22 22 ILE HG12 H 1 1.288 0.020 . 2 . . . . . 22 ILE HG12 . 51356 1 237 . 1 . 1 22 22 ILE HG13 H 1 1.564 0.020 . 2 . . . . . 22 ILE HG13 . 51356 1 238 . 1 . 1 22 22 ILE HG21 H 1 0.991 0.020 . 1 . . . . . 22 ILE HG2 . 51356 1 239 . 1 . 1 22 22 ILE HG22 H 1 0.991 0.020 . 1 . . . . . 22 ILE HG2 . 51356 1 240 . 1 . 1 22 22 ILE HG23 H 1 0.991 0.020 . 1 . . . . . 22 ILE HG2 . 51356 1 241 . 1 . 1 22 22 ILE HD11 H 1 0.888 0.020 . 1 . . . . . 22 ILE HD1 . 51356 1 242 . 1 . 1 22 22 ILE HD12 H 1 0.888 0.020 . 1 . . . . . 22 ILE HD1 . 51356 1 243 . 1 . 1 22 22 ILE HD13 H 1 0.888 0.020 . 1 . . . . . 22 ILE HD1 . 51356 1 244 . 1 . 1 22 22 ILE C C 13 176.340 0.3 . 1 . . . . . 22 ILE C . 51356 1 245 . 1 . 1 22 22 ILE CA C 13 61.479 0.3 . 1 . . . . . 22 ILE CA . 51356 1 246 . 1 . 1 22 22 ILE CB C 13 38.277 0.3 . 1 . . . . . 22 ILE CB . 51356 1 247 . 1 . 1 22 22 ILE CG1 C 13 27.799 0.3 . 1 . . . . . 22 ILE CG1 . 51356 1 248 . 1 . 1 22 22 ILE CG2 C 13 17.286 0.3 . 1 . . . . . 22 ILE CG2 . 51356 1 249 . 1 . 1 22 22 ILE CD1 C 13 12.822 0.3 . 1 . . . . . 22 ILE CD1 . 51356 1 250 . 1 . 1 22 22 ILE N N 15 117.123 0.3 . 1 . . . . . 22 ILE N . 51356 1 251 . 1 . 1 23 23 CYS H H 1 8.647 0.020 . 1 . . . . . 23 CYS H . 51356 1 252 . 1 . 1 23 23 CYS HA H 1 4.261 0.020 . 1 . . . . . 23 CYS HA . 51356 1 253 . 1 . 1 23 23 CYS HB2 H 1 2.832 0.020 . 2 . . . . . 23 CYS HB2 . 51356 1 254 . 1 . 1 23 23 CYS HB3 H 1 2.965 0.020 . 2 . . . . . 23 CYS HB3 . 51356 1 255 . 1 . 1 23 23 CYS C C 13 175.305 0.3 . 1 . . . . . 23 CYS C . 51356 1 256 . 1 . 1 23 23 CYS CA C 13 57.087 0.3 . 1 . . . . . 23 CYS CA . 51356 1 257 . 1 . 1 23 23 CYS CB C 13 41.790 0.3 . 1 . . . . . 23 CYS CB . 51356 1 258 . 1 . 1 23 23 CYS N N 15 124.117 0.3 . 1 . . . . . 23 CYS N . 51356 1 259 . 1 . 1 24 24 SER H H 1 8.471 0.020 . 1 . . . . . 24 SER H . 51356 1 260 . 1 . 1 24 24 SER HA H 1 4.143 0.020 . 1 . . . . . 24 SER HA . 51356 1 261 . 1 . 1 24 24 SER HB2 H 1 4.155 0.020 . 2 . . . . . 24 SER HB2 . 51356 1 262 . 1 . 1 24 24 SER HB3 H 1 4.114 0.020 . 2 . . . . . 24 SER HB3 . 51356 1 263 . 1 . 1 24 24 SER C C 13 174.072 0.3 . 1 . . . . . 24 SER C . 51356 1 264 . 1 . 1 24 24 SER CA C 13 61.375 0.3 . 1 . . . . . 24 SER CA . 51356 1 265 . 1 . 1 24 24 SER CB C 13 62.564 0.3 . 1 . . . . . 24 SER CB . 51356 1 266 . 1 . 1 24 24 SER N N 15 123.428 0.3 . 1 . . . . . 24 SER N . 51356 1 267 . 1 . 1 25 25 VAL H H 1 6.972 0.020 . 1 . . . . . 25 VAL H . 51356 1 268 . 1 . 1 25 25 VAL HA H 1 4.893 0.020 . 1 . . . . . 25 VAL HA . 51356 1 269 . 1 . 1 25 25 VAL HB H 1 2.443 0.020 . 1 . . . . . 25 VAL HB . 51356 1 270 . 1 . 1 25 25 VAL HG11 H 1 0.496 0.020 . 2 . . . . . 25 VAL HG1 . 51356 1 271 . 1 . 1 25 25 VAL HG12 H 1 0.496 0.020 . 2 . . . . . 25 VAL HG1 . 51356 1 272 . 1 . 1 25 25 VAL HG13 H 1 0.496 0.020 . 2 . . . . . 25 VAL HG1 . 51356 1 273 . 1 . 1 25 25 VAL HG21 H 1 1.006 0.020 . 2 . . . . . 25 VAL HG2 . 51356 1 274 . 1 . 1 25 25 VAL HG22 H 1 1.006 0.020 . 2 . . . . . 25 VAL HG2 . 51356 1 275 . 1 . 1 25 25 VAL HG23 H 1 1.006 0.020 . 2 . . . . . 25 VAL HG2 . 51356 1 276 . 1 . 1 25 25 VAL C C 13 176.588 0.3 . 1 . . . . . 25 VAL C . 51356 1 277 . 1 . 1 25 25 VAL CA C 13 59.011 0.3 . 1 . . . . . 25 VAL CA . 51356 1 278 . 1 . 1 25 25 VAL CB C 13 36.733 0.3 . 1 . . . . . 25 VAL CB . 51356 1 279 . 1 . 1 25 25 VAL CG1 C 13 18.652 0.3 . 2 . . . . . 25 VAL CG1 . 51356 1 280 . 1 . 1 25 25 VAL CG2 C 13 22.181 0.3 . 2 . . . . . 25 VAL CG2 . 51356 1 281 . 1 . 1 25 25 VAL N N 15 111.334 0.3 . 1 . . . . . 25 VAL N . 51356 1 282 . 1 . 1 26 26 THR H H 1 9.442 0.020 . 1 . . . . . 26 THR H . 51356 1 283 . 1 . 1 26 26 THR HA H 1 4.431 0.020 . 1 . . . . . 26 THR HA . 51356 1 284 . 1 . 1 26 26 THR HB H 1 4.432 0.020 . 1 . . . . . 26 THR HB . 51356 1 285 . 1 . 1 26 26 THR HG21 H 1 1.167 0.020 . 1 . . . . . 26 THR HG2 . 51356 1 286 . 1 . 1 26 26 THR HG22 H 1 1.167 0.020 . 1 . . . . . 26 THR HG2 . 51356 1 287 . 1 . 1 26 26 THR HG23 H 1 1.167 0.020 . 1 . . . . . 26 THR HG2 . 51356 1 288 . 1 . 1 26 26 THR C C 13 173.882 0.3 . 1 . . . . . 26 THR C . 51356 1 289 . 1 . 1 26 26 THR CA C 13 61.393 0.3 . 1 . . . . . 26 THR CA . 51356 1 290 . 1 . 1 26 26 THR CB C 13 71.446 0.3 . 1 . . . . . 26 THR CB . 51356 1 291 . 1 . 1 26 26 THR CG2 C 13 16.931 0.3 . 1 . . . . . 26 THR CG2 . 51356 1 292 . 1 . 1 26 26 THR N N 15 108.189 0.3 . 1 . . . . . 26 THR N . 51356 1 293 . 1 . 1 27 27 CYS H H 1 7.604 0.020 . 1 . . . . . 27 CYS H . 51356 1 294 . 1 . 1 27 27 CYS HA H 1 4.549 0.020 . 1 . . . . . 27 CYS HA . 51356 1 295 . 1 . 1 27 27 CYS HB2 H 1 2.921 0.020 . 2 . . . . . 27 CYS HB2 . 51356 1 296 . 1 . 1 27 27 CYS HB3 H 1 3.545 0.020 . 2 . . . . . 27 CYS HB3 . 51356 1 297 . 1 . 1 27 27 CYS C C 13 172.563 0.3 . 1 . . . . . 27 CYS C . 51356 1 298 . 1 . 1 27 27 CYS CA C 13 55.547 0.3 . 1 . . . . . 27 CYS CA . 51356 1 299 . 1 . 1 27 27 CYS CB C 13 44.590 0.3 . 1 . . . . . 27 CYS CB . 51356 1 300 . 1 . 1 27 27 CYS N N 15 113.687 0.3 . 1 . . . . . 27 CYS N . 51356 1 301 . 1 . 1 28 28 GLY H H 1 9.137 0.020 . 1 . . . . . 28 GLY H . 51356 1 302 . 1 . 1 28 28 GLY HA2 H 1 3.757 0.020 . 2 . . . . . 28 GLY HA2 . 51356 1 303 . 1 . 1 28 28 GLY HA3 H 1 4.098 0.020 . 2 . . . . . 28 GLY HA3 . 51356 1 304 . 1 . 1 28 28 GLY C C 13 174.444 0.3 . 1 . . . . . 28 GLY C . 51356 1 305 . 1 . 1 28 28 GLY CA C 13 45.968 0.3 . 1 . . . . . 28 GLY CA . 51356 1 306 . 1 . 1 28 28 GLY N N 15 108.874 0.3 . 1 . . . . . 28 GLY N . 51356 1 307 . 1 . 1 29 29 GLY H H 1 8.388 0.020 . 1 . . . . . 29 GLY H . 51356 1 308 . 1 . 1 29 29 GLY HA2 H 1 3.126 0.020 . 2 . . . . . 29 GLY HA2 . 51356 1 309 . 1 . 1 29 29 GLY HA3 H 1 4.284 0.020 . 2 . . . . . 29 GLY HA3 . 51356 1 310 . 1 . 1 29 29 GLY C C 13 171.966 0.3 . 1 . . . . . 29 GLY C . 51356 1 311 . 1 . 1 29 29 GLY CA C 13 45.651 0.3 . 1 . . . . . 29 GLY CA . 51356 1 312 . 1 . 1 29 29 GLY N N 15 109.548 0.3 . 1 . . . . . 29 GLY N . 51356 1 313 . 1 . 1 30 30 GLY H H 1 8.580 0.020 . 1 . . . . . 30 GLY H . 51356 1 314 . 1 . 1 30 30 GLY HA2 H 1 3.690 0.020 . 2 . . . . . 30 GLY HA2 . 51356 1 315 . 1 . 1 30 30 GLY HA3 H 1 4.448 0.020 . 2 . . . . . 30 GLY HA3 . 51356 1 316 . 1 . 1 30 30 GLY C C 13 173.510 0.3 . 1 . . . . . 30 GLY C . 51356 1 317 . 1 . 1 30 30 GLY CA C 13 44.549 0.3 . 1 . . . . . 30 GLY CA . 51356 1 318 . 1 . 1 30 30 GLY N N 15 115.546 0.3 . 1 . . . . . 30 GLY N . 51356 1 319 . 1 . 1 31 31 VAL H H 1 8.709 0.020 . 1 . . . . . 31 VAL H . 51356 1 320 . 1 . 1 31 31 VAL HA H 1 5.239 0.020 . 1 . . . . . 31 VAL HA . 51356 1 321 . 1 . 1 31 31 VAL HB H 1 1.935 0.020 . 1 . . . . . 31 VAL HB . 51356 1 322 . 1 . 1 31 31 VAL HG11 H 1 0.850 0.020 . 2 . . . . . 31 VAL HG1 . 51356 1 323 . 1 . 1 31 31 VAL HG12 H 1 0.850 0.020 . 2 . . . . . 31 VAL HG1 . 51356 1 324 . 1 . 1 31 31 VAL HG13 H 1 0.850 0.020 . 2 . . . . . 31 VAL HG1 . 51356 1 325 . 1 . 1 31 31 VAL HG21 H 1 0.840 0.020 . 2 . . . . . 31 VAL HG2 . 51356 1 326 . 1 . 1 31 31 VAL HG22 H 1 0.840 0.020 . 2 . . . . . 31 VAL HG2 . 51356 1 327 . 1 . 1 31 31 VAL HG23 H 1 0.840 0.020 . 2 . . . . . 31 VAL HG2 . 51356 1 328 . 1 . 1 31 31 VAL C C 13 175.417 0.3 . 1 . . . . . 31 VAL C . 51356 1 329 . 1 . 1 31 31 VAL CA C 13 60.170 0.3 . 1 . . . . . 31 VAL CA . 51356 1 330 . 1 . 1 31 31 VAL CB C 13 36.459 0.3 . 1 . . . . . 31 VAL CB . 51356 1 331 . 1 . 1 31 31 VAL CG1 C 13 20.051 0.3 . 2 . . . . . 31 VAL CG1 . 51356 1 332 . 1 . 1 31 31 VAL CG2 C 13 21.078 0.3 . 2 . . . . . 31 VAL CG2 . 51356 1 333 . 1 . 1 31 31 VAL N N 15 117.327 0.3 . 1 . . . . . 31 VAL N . 51356 1 334 . 1 . 1 32 32 GLN H H 1 8.587 0.020 . 1 . . . . . 32 GLN H . 51356 1 335 . 1 . 1 32 32 GLN HA H 1 5.049 0.020 . 1 . . . . . 32 GLN HA . 51356 1 336 . 1 . 1 32 32 GLN HB2 H 1 2.036 0.020 . 2 . . . . . 32 GLN HB2 . 51356 1 337 . 1 . 1 32 32 GLN HB3 H 1 2.353 0.020 . 2 . . . . . 32 GLN HB3 . 51356 1 338 . 1 . 1 32 32 GLN HG2 H 1 1.974 0.020 . 1 . . . . . 32 GLN HG2 . 51356 1 339 . 1 . 1 32 32 GLN HG3 H 1 1.974 0.020 . 1 . . . . . 32 GLN HG3 . 51356 1 340 . 1 . 1 32 32 GLN HE21 H 1 7.786 0.020 . 1 . . . . . 32 GLN HE21 . 51356 1 341 . 1 . 1 32 32 GLN HE22 H 1 6.799 0.020 . 1 . . . . . 32 GLN HE22 . 51356 1 342 . 1 . 1 32 32 GLN C C 13 173.475 0.3 . 1 . . . . . 32 GLN C . 51356 1 343 . 1 . 1 32 32 GLN CA C 13 53.780 0.3 . 1 . . . . . 32 GLN CA . 51356 1 344 . 1 . 1 32 32 GLN CB C 13 31.326 0.3 . 1 . . . . . 32 GLN CB . 51356 1 345 . 1 . 1 32 32 GLN CG C 13 33.643 0.3 . 1 . . . . . 32 GLN CG . 51356 1 346 . 1 . 1 32 32 GLN N N 15 120.697 0.3 . 1 . . . . . 32 GLN N . 51356 1 347 . 1 . 1 32 32 GLN NE2 N 15 110.928 0.3 . 1 . . . . . 32 GLN NE2 . 51356 1 348 . 1 . 1 33 33 LYS H H 1 8.838 0.020 . 1 . . . . . 33 LYS H . 51356 1 349 . 1 . 1 33 33 LYS HA H 1 6.041 0.020 . 1 . . . . . 33 LYS HA . 51356 1 350 . 1 . 1 33 33 LYS HB2 H 1 1.849 0.020 . 1 . . . . . 33 LYS HB2 . 51356 1 351 . 1 . 1 33 33 LYS HB3 H 1 1.849 0.020 . 1 . . . . . 33 LYS HB3 . 51356 1 352 . 1 . 1 33 33 LYS HG2 H 1 1.349 0.020 . 2 . . . . . 33 LYS HG2 . 51356 1 353 . 1 . 1 33 33 LYS HG3 H 1 1.559 0.020 . 2 . . . . . 33 LYS HG3 . 51356 1 354 . 1 . 1 33 33 LYS HD2 H 1 1.627 0.020 . 1 . . . . . 33 LYS HD2 . 51356 1 355 . 1 . 1 33 33 LYS HD3 H 1 1.627 0.020 . 1 . . . . . 33 LYS HD3 . 51356 1 356 . 1 . 1 33 33 LYS HE2 H 1 2.970 0.020 . 1 . . . . . 33 LYS HE2 . 51356 1 357 . 1 . 1 33 33 LYS HE3 H 1 2.970 0.020 . 1 . . . . . 33 LYS HE3 . 51356 1 358 . 1 . 1 33 33 LYS C C 13 175.286 0.3 . 1 . . . . . 33 LYS C . 51356 1 359 . 1 . 1 33 33 LYS CA C 13 54.964 0.3 . 1 . . . . . 33 LYS CA . 51356 1 360 . 1 . 1 33 33 LYS CB C 13 37.237 0.3 . 1 . . . . . 33 LYS CB . 51356 1 361 . 1 . 1 33 33 LYS CG C 13 24.051 0.3 . 1 . . . . . 33 LYS CG . 51356 1 362 . 1 . 1 33 33 LYS CD C 13 29.619 0.3 . 1 . . . . . 33 LYS CD . 51356 1 363 . 1 . 1 33 33 LYS CE C 13 42.073 0.3 . 1 . . . . . 33 LYS CE . 51356 1 364 . 1 . 1 33 33 LYS N N 15 120.196 0.3 . 1 . . . . . 33 LYS N . 51356 1 365 . 1 . 1 34 34 ARG H H 1 8.472 0.020 . 1 . . . . . 34 ARG H . 51356 1 366 . 1 . 1 34 34 ARG HA H 1 4.551 0.020 . 1 . . . . . 34 ARG HA . 51356 1 367 . 1 . 1 34 34 ARG C C 13 174.156 0.3 . 1 . . . . . 34 ARG C . 51356 1 368 . 1 . 1 34 34 ARG CA C 13 54.496 0.3 . 1 . . . . . 34 ARG CA . 51356 1 369 . 1 . 1 34 34 ARG CB C 13 33.060 0.3 . 1 . . . . . 34 ARG CB . 51356 1 370 . 1 . 1 34 34 ARG N N 15 117.537 0.3 . 1 . . . . . 34 ARG N . 51356 1 371 . 1 . 1 35 35 SER H H 1 8.577 0.020 . 1 . . . . . 35 SER H . 51356 1 372 . 1 . 1 35 35 SER HA H 1 5.999 0.020 . 1 . . . . . 35 SER HA . 51356 1 373 . 1 . 1 35 35 SER HB2 H 1 3.863 0.020 . 1 . . . . . 35 SER HB2 . 51356 1 374 . 1 . 1 35 35 SER HB3 H 1 3.863 0.020 . 1 . . . . . 35 SER HB3 . 51356 1 375 . 1 . 1 35 35 SER C C 13 172.432 0.3 . 1 . . . . . 35 SER C . 51356 1 376 . 1 . 1 35 35 SER CA C 13 57.654 0.3 . 1 . . . . . 35 SER CA . 51356 1 377 . 1 . 1 35 35 SER CB C 13 67.654 0.3 . 1 . . . . . 35 SER CB . 51356 1 378 . 1 . 1 35 35 SER N N 15 113.088 0.3 . 1 . . . . . 35 SER N . 51356 1 379 . 1 . 1 36 36 ARG H H 1 8.507 0.020 . 1 . . . . . 36 ARG H . 51356 1 380 . 1 . 1 36 36 ARG HA H 1 4.717 0.020 . 1 . . . . . 36 ARG HA . 51356 1 381 . 1 . 1 36 36 ARG C C 13 173.371 0.3 . 1 . . . . . 36 ARG C . 51356 1 382 . 1 . 1 36 36 ARG CA C 13 54.110 0.3 . 1 . . . . . 36 ARG CA . 51356 1 383 . 1 . 1 36 36 ARG CB C 13 32.727 0.3 . 1 . . . . . 36 ARG CB . 51356 1 384 . 1 . 1 36 36 ARG N N 15 118.052 0.3 . 1 . . . . . 36 ARG N . 51356 1 385 . 1 . 1 37 37 LEU H H 1 8.490 0.020 . 1 . . . . . 37 LEU H . 51356 1 386 . 1 . 1 37 37 LEU HA H 1 4.923 0.020 . 1 . . . . . 37 LEU HA . 51356 1 387 . 1 . 1 37 37 LEU HB2 H 1 1.198 0.020 . 2 . . . . . 37 LEU HB2 . 51356 1 388 . 1 . 1 37 37 LEU HB3 H 1 1.563 0.020 . 2 . . . . . 37 LEU HB3 . 51356 1 389 . 1 . 1 37 37 LEU HG H 1 1.517 0.020 . 1 . . . . . 37 LEU HG . 51356 1 390 . 1 . 1 37 37 LEU HD11 H 1 0.905 0.020 . 2 . . . . . 37 LEU HD1 . 51356 1 391 . 1 . 1 37 37 LEU HD12 H 1 0.905 0.020 . 2 . . . . . 37 LEU HD1 . 51356 1 392 . 1 . 1 37 37 LEU HD13 H 1 0.905 0.020 . 2 . . . . . 37 LEU HD1 . 51356 1 393 . 1 . 1 37 37 LEU HD21 H 1 0.866 0.020 . 2 . . . . . 37 LEU HD2 . 51356 1 394 . 1 . 1 37 37 LEU HD22 H 1 0.866 0.020 . 2 . . . . . 37 LEU HD2 . 51356 1 395 . 1 . 1 37 37 LEU HD23 H 1 0.866 0.020 . 2 . . . . . 37 LEU HD2 . 51356 1 396 . 1 . 1 37 37 LEU C C 13 177.029 0.3 . 1 . . . . . 37 LEU C . 51356 1 397 . 1 . 1 37 37 LEU CA C 13 52.942 0.3 . 1 . . . . . 37 LEU CA . 51356 1 398 . 1 . 1 37 37 LEU CB C 13 46.000 0.3 . 1 . . . . . 37 LEU CB . 51356 1 399 . 1 . 1 37 37 LEU CG C 13 26.919 0.3 . 1 . . . . . 37 LEU CG . 51356 1 400 . 1 . 1 37 37 LEU CD1 C 13 23.658 0.3 . 2 . . . . . 37 LEU CD1 . 51356 1 401 . 1 . 1 37 37 LEU CD2 C 13 25.523 0.3 . 2 . . . . . 37 LEU CD2 . 51356 1 402 . 1 . 1 37 37 LEU N N 15 117.732 0.3 . 1 . . . . . 37 LEU N . 51356 1 403 . 1 . 1 38 38 CYS H H 1 9.136 0.020 . 1 . . . . . 38 CYS H . 51356 1 404 . 1 . 1 38 38 CYS HA H 1 4.712 0.020 . 1 . . . . . 38 CYS HA . 51356 1 405 . 1 . 1 38 38 CYS HB2 H 1 2.237 0.020 . 2 . . . . . 38 CYS HB2 . 51356 1 406 . 1 . 1 38 38 CYS HB3 H 1 2.932 0.020 . 2 . . . . . 38 CYS HB3 . 51356 1 407 . 1 . 1 38 38 CYS C C 13 173.524 0.3 . 1 . . . . . 38 CYS C . 51356 1 408 . 1 . 1 38 38 CYS CA C 13 52.448 0.3 . 1 . . . . . 38 CYS CA . 51356 1 409 . 1 . 1 38 38 CYS CB C 13 36.574 0.3 . 1 . . . . . 38 CYS CB . 51356 1 410 . 1 . 1 38 38 CYS N N 15 124.252 0.3 . 1 . . . . . 38 CYS N . 51356 1 411 . 1 . 1 39 39 ASN H H 1 7.509 0.020 . 1 . . . . . 39 ASN H . 51356 1 412 . 1 . 1 39 39 ASN HA H 1 4.564 0.020 . 1 . . . . . 39 ASN HA . 51356 1 413 . 1 . 1 39 39 ASN HB2 H 1 2.410 0.020 . 2 . . . . . 39 ASN HB2 . 51356 1 414 . 1 . 1 39 39 ASN HB3 H 1 3.170 0.020 . 2 . . . . . 39 ASN HB3 . 51356 1 415 . 1 . 1 39 39 ASN HD21 H 1 6.591 0.020 . 1 . . . . . 39 ASN HD21 . 51356 1 416 . 1 . 1 39 39 ASN HD22 H 1 7.507 0.020 . 1 . . . . . 39 ASN HD22 . 51356 1 417 . 1 . 1 39 39 ASN C C 13 174.463 0.3 . 1 . . . . . 39 ASN C . 51356 1 418 . 1 . 1 39 39 ASN CA C 13 50.951 0.3 . 1 . . . . . 39 ASN CA . 51356 1 419 . 1 . 1 39 39 ASN CB C 13 38.782 0.3 . 1 . . . . . 39 ASN CB . 51356 1 420 . 1 . 1 39 39 ASN N N 15 121.147 0.3 . 1 . . . . . 39 ASN N . 51356 1 421 . 1 . 1 39 39 ASN ND2 N 15 108.265 0.3 . 1 . . . . . 39 ASN ND2 . 51356 1 422 . 1 . 1 40 40 ASN H H 1 8.631 0.020 . 1 . . . . . 40 ASN H . 51356 1 423 . 1 . 1 40 40 ASN HA H 1 5.098 0.020 . 1 . . . . . 40 ASN HA . 51356 1 424 . 1 . 1 40 40 ASN HB2 H 1 2.129 0.020 . 2 . . . . . 40 ASN HB2 . 51356 1 425 . 1 . 1 40 40 ASN HB3 H 1 2.424 0.020 . 2 . . . . . 40 ASN HB3 . 51356 1 426 . 1 . 1 40 40 ASN HD21 H 1 7.062 0.020 . 1 . . . . . 40 ASN HD21 . 51356 1 427 . 1 . 1 40 40 ASN HD22 H 1 6.806 0.020 . 1 . . . . . 40 ASN HD22 . 51356 1 428 . 1 . 1 40 40 ASN C C 13 171.091 0.3 . 1 . . . . . 40 ASN C . 51356 1 429 . 1 . 1 40 40 ASN CA C 13 50.857 0.3 . 1 . . . . . 40 ASN CA . 51356 1 430 . 1 . 1 40 40 ASN CB C 13 39.337 0.3 . 1 . . . . . 40 ASN CB . 51356 1 431 . 1 . 1 40 40 ASN N N 15 120.072 0.3 . 1 . . . . . 40 ASN N . 51356 1 432 . 1 . 1 40 40 ASN ND2 N 15 110.359 0.3 . 1 . . . . . 40 ASN ND2 . 51356 1 433 . 1 . 1 41 41 PRO HA H 1 4.312 0.020 . 1 . . . . . 41 PRO HA . 51356 1 434 . 1 . 1 41 41 PRO HB2 H 1 2.014 0.020 . 2 . . . . . 41 PRO HB2 . 51356 1 435 . 1 . 1 41 41 PRO HB3 H 1 2.079 0.020 . 2 . . . . . 41 PRO HB3 . 51356 1 436 . 1 . 1 41 41 PRO HG2 H 1 1.690 0.020 . 2 . . . . . 41 PRO HG2 . 51356 1 437 . 1 . 1 41 41 PRO HG3 H 1 1.737 0.020 . 2 . . . . . 41 PRO HG3 . 51356 1 438 . 1 . 1 41 41 PRO HD2 H 1 3.266 0.020 . 2 . . . . . 41 PRO HD2 . 51356 1 439 . 1 . 1 41 41 PRO HD3 H 1 3.365 0.020 . 2 . . . . . 41 PRO HD3 . 51356 1 440 . 1 . 1 41 41 PRO C C 13 175.880 0.3 . 1 . . . . . 41 PRO C . 51356 1 441 . 1 . 1 41 41 PRO CA C 13 62.328 0.3 . 1 . . . . . 41 PRO CA . 51356 1 442 . 1 . 1 41 41 PRO CB C 13 34.281 0.3 . 1 . . . . . 41 PRO CB . 51356 1 443 . 1 . 1 41 41 PRO CG C 13 23.898 0.3 . 1 . . . . . 41 PRO CG . 51356 1 444 . 1 . 1 41 41 PRO CD C 13 49.689 0.3 . 1 . . . . . 41 PRO CD . 51356 1 445 . 1 . 1 42 42 ALA H H 1 7.977 0.020 . 1 . . . . . 42 ALA H . 51356 1 446 . 1 . 1 42 42 ALA HA H 1 4.671 0.020 . 1 . . . . . 42 ALA HA . 51356 1 447 . 1 . 1 42 42 ALA HB1 H 1 1.213 0.020 . 1 . . . . . 42 ALA HB . 51356 1 448 . 1 . 1 42 42 ALA HB2 H 1 1.213 0.020 . 1 . . . . . 42 ALA HB . 51356 1 449 . 1 . 1 42 42 ALA HB3 H 1 1.213 0.020 . 1 . . . . . 42 ALA HB . 51356 1 450 . 1 . 1 42 42 ALA C C 13 176.033 0.3 . 1 . . . . . 42 ALA C . 51356 1 451 . 1 . 1 42 42 ALA CA C 13 49.814 0.3 . 1 . . . . . 42 ALA CA . 51356 1 452 . 1 . 1 42 42 ALA CB C 13 16.884 0.3 . 1 . . . . . 42 ALA CB . 51356 1 453 . 1 . 1 42 42 ALA N N 15 119.385 0.3 . 1 . . . . . 42 ALA N . 51356 1 454 . 1 . 1 43 43 PRO HA H 1 4.420 0.020 . 1 . . . . . 43 PRO HA . 51356 1 455 . 1 . 1 43 43 PRO HB2 H 1 1.537 0.020 . 2 . . . . . 43 PRO HB2 . 51356 1 456 . 1 . 1 43 43 PRO HB3 H 1 1.835 0.020 . 2 . . . . . 43 PRO HB3 . 51356 1 457 . 1 . 1 43 43 PRO HG2 H 1 1.788 0.020 . 2 . . . . . 43 PRO HG2 . 51356 1 458 . 1 . 1 43 43 PRO HG3 H 1 2.062 0.020 . 2 . . . . . 43 PRO HG3 . 51356 1 459 . 1 . 1 43 43 PRO HD2 H 1 3.493 0.020 . 2 . . . . . 43 PRO HD2 . 51356 1 460 . 1 . 1 43 43 PRO HD3 H 1 3.800 0.020 . 2 . . . . . 43 PRO HD3 . 51356 1 461 . 1 . 1 43 43 PRO C C 13 178.217 0.3 . 1 . . . . . 43 PRO C . 51356 1 462 . 1 . 1 43 43 PRO CA C 13 62.062 0.3 . 1 . . . . . 43 PRO CA . 51356 1 463 . 1 . 1 43 43 PRO CB C 13 30.925 0.3 . 1 . . . . . 43 PRO CB . 51356 1 464 . 1 . 1 43 43 PRO CG C 13 28.038 0.3 . 1 . . . . . 43 PRO CG . 51356 1 465 . 1 . 1 43 43 PRO CD C 13 49.778 0.3 . 1 . . . . . 43 PRO CD . 51356 1 466 . 1 . 1 44 44 GLN H H 1 8.697 0.020 . 1 . . . . . 44 GLN H . 51356 1 467 . 1 . 1 44 44 GLN HA H 1 4.415 0.020 . 1 . . . . . 44 GLN HA . 51356 1 468 . 1 . 1 44 44 GLN HB2 H 1 1.325 0.020 . 2 . . . . . 44 GLN HB2 . 51356 1 469 . 1 . 1 44 44 GLN HB3 H 1 1.389 0.020 . 2 . . . . . 44 GLN HB3 . 51356 1 470 . 1 . 1 44 44 GLN HG2 H 1 1.750 0.020 . 2 . . . . . 44 GLN HG2 . 51356 1 471 . 1 . 1 44 44 GLN HG3 H 1 1.997 0.020 . 2 . . . . . 44 GLN HG3 . 51356 1 472 . 1 . 1 44 44 GLN HE21 H 1 7.457 0.020 . 1 . . . . . 44 GLN HE21 . 51356 1 473 . 1 . 1 44 44 GLN HE22 H 1 6.803 0.020 . 1 . . . . . 44 GLN HE22 . 51356 1 474 . 1 . 1 44 44 GLN C C 13 176.531 0.3 . 1 . . . . . 44 GLN C . 51356 1 475 . 1 . 1 44 44 GLN CA C 13 54.904 0.3 . 1 . . . . . 44 GLN CA . 51356 1 476 . 1 . 1 44 44 GLN CB C 13 35.219 0.3 . 1 . . . . . 44 GLN CB . 51356 1 477 . 1 . 1 44 44 GLN CG C 13 33.800 0.3 . 1 . . . . . 44 GLN CG . 51356 1 478 . 1 . 1 44 44 GLN N N 15 120.386 0.3 . 1 . . . . . 44 GLN N . 51356 1 479 . 1 . 1 44 44 GLN NE2 N 15 111.674 0.3 . 1 . . . . . 44 GLN NE2 . 51356 1 480 . 1 . 1 45 45 PHE H H 1 9.076 0.020 . 1 . . . . . 45 PHE H . 51356 1 481 . 1 . 1 45 45 PHE HA H 1 4.351 0.020 . 1 . . . . . 45 PHE HA . 51356 1 482 . 1 . 1 45 45 PHE HB2 H 1 3.020 0.020 . 2 . . . . . 45 PHE HB2 . 51356 1 483 . 1 . 1 45 45 PHE HB3 H 1 3.148 0.020 . 2 . . . . . 45 PHE HB3 . 51356 1 484 . 1 . 1 45 45 PHE HD1 H 1 7.162 0.020 . 1 . . . . . 45 PHE HD1 . 51356 1 485 . 1 . 1 45 45 PHE HD2 H 1 7.162 0.020 . 1 . . . . . 45 PHE HD2 . 51356 1 486 . 1 . 1 45 45 PHE HE1 H 1 7.310 0.020 . 1 . . . . . 45 PHE HE1 . 51356 1 487 . 1 . 1 45 45 PHE HE2 H 1 7.310 0.020 . 1 . . . . . 45 PHE HE2 . 51356 1 488 . 1 . 1 45 45 PHE HZ H 1 7.237 0.020 . 1 . . . . . 45 PHE HZ . 51356 1 489 . 1 . 1 45 45 PHE C C 13 175.497 0.3 . 1 . . . . . 45 PHE C . 51356 1 490 . 1 . 1 45 45 PHE CA C 13 57.579 0.3 . 1 . . . . . 45 PHE CA . 51356 1 491 . 1 . 1 45 45 PHE CB C 13 36.200 0.3 . 1 . . . . . 45 PHE CB . 51356 1 492 . 1 . 1 45 45 PHE CD1 C 13 131.745 0.3 . 1 . . . . . 45 PHE CD1 . 51356 1 493 . 1 . 1 45 45 PHE CD2 C 13 131.745 0.3 . 1 . . . . . 45 PHE CD2 . 51356 1 494 . 1 . 1 45 45 PHE CE1 C 13 131.603 0.3 . 1 . . . . . 45 PHE CE1 . 51356 1 495 . 1 . 1 45 45 PHE CE2 C 13 131.603 0.3 . 1 . . . . . 45 PHE CE2 . 51356 1 496 . 1 . 1 45 45 PHE CZ C 13 129.696 0.3 . 1 . . . . . 45 PHE CZ . 51356 1 497 . 1 . 1 45 45 PHE N N 15 120.882 0.3 . 1 . . . . . 45 PHE N . 51356 1 498 . 1 . 1 46 46 GLY H H 1 8.595 0.020 . 1 . . . . . 46 GLY H . 51356 1 499 . 1 . 1 46 46 GLY HA2 H 1 3.628 0.020 . 2 . . . . . 46 GLY HA2 . 51356 1 500 . 1 . 1 46 46 GLY HA3 H 1 4.212 0.020 . 2 . . . . . 46 GLY HA3 . 51356 1 501 . 1 . 1 46 46 GLY C C 13 176.187 0.3 . 1 . . . . . 46 GLY C . 51356 1 502 . 1 . 1 46 46 GLY CA C 13 44.981 0.3 . 1 . . . . . 46 GLY CA . 51356 1 503 . 1 . 1 46 46 GLY N N 15 104.474 0.3 . 1 . . . . . 46 GLY N . 51356 1 504 . 1 . 1 47 47 GLY H H 1 7.495 0.020 . 1 . . . . . 47 GLY H . 51356 1 505 . 1 . 1 47 47 GLY HA2 H 1 3.764 0.020 . 2 . . . . . 47 GLY HA2 . 51356 1 506 . 1 . 1 47 47 GLY HA3 H 1 3.926 0.020 . 2 . . . . . 47 GLY HA3 . 51356 1 507 . 1 . 1 47 47 GLY C C 13 172.260 0.3 . 1 . . . . . 47 GLY C . 51356 1 508 . 1 . 1 47 47 GLY CA C 13 44.022 0.3 . 1 . . . . . 47 GLY CA . 51356 1 509 . 1 . 1 47 47 GLY N N 15 106.435 0.3 . 1 . . . . . 47 GLY N . 51356 1 510 . 1 . 1 48 48 LYS H H 1 8.500 0.020 . 1 . . . . . 48 LYS H . 51356 1 511 . 1 . 1 48 48 LYS HA H 1 4.077 0.020 . 1 . . . . . 48 LYS HA . 51356 1 512 . 1 . 1 48 48 LYS HB2 H 1 1.502 0.020 . 2 . . . . . 48 LYS HB2 . 51356 1 513 . 1 . 1 48 48 LYS HB3 H 1 1.808 0.020 . 2 . . . . . 48 LYS HB3 . 51356 1 514 . 1 . 1 48 48 LYS HG2 H 1 1.502 0.020 . 1 . . . . . 48 LYS HG2 . 51356 1 515 . 1 . 1 48 48 LYS HG3 H 1 1.502 0.020 . 1 . . . . . 48 LYS HG3 . 51356 1 516 . 1 . 1 48 48 LYS HD2 H 1 1.594 0.020 . 2 . . . . . 48 LYS HD2 . 51356 1 517 . 1 . 1 48 48 LYS HD3 H 1 1.649 0.020 . 2 . . . . . 48 LYS HD3 . 51356 1 518 . 1 . 1 48 48 LYS HE2 H 1 2.962 0.020 . 1 . . . . . 48 LYS HE2 . 51356 1 519 . 1 . 1 48 48 LYS HE3 H 1 2.962 0.020 . 1 . . . . . 48 LYS HE3 . 51356 1 520 . 1 . 1 48 48 LYS C C 13 176.225 0.3 . 1 . . . . . 48 LYS C . 51356 1 521 . 1 . 1 48 48 LYS CA C 13 56.456 0.3 . 1 . . . . . 48 LYS CA . 51356 1 522 . 1 . 1 48 48 LYS CB C 13 33.355 0.3 . 1 . . . . . 48 LYS CB . 51356 1 523 . 1 . 1 48 48 LYS CG C 13 25.000 0.3 . 1 . . . . . 48 LYS CG . 51356 1 524 . 1 . 1 48 48 LYS CD C 13 29.030 0.3 . 1 . . . . . 48 LYS CD . 51356 1 525 . 1 . 1 48 48 LYS CE C 13 42.059 0.3 . 1 . . . . . 48 LYS CE . 51356 1 526 . 1 . 1 48 48 LYS N N 15 120.200 0.3 . 1 . . . . . 48 LYS N . 51356 1 527 . 1 . 1 49 49 ASP H H 1 8.188 0.020 . 1 . . . . . 49 ASP H . 51356 1 528 . 1 . 1 49 49 ASP HA H 1 4.360 0.020 . 1 . . . . . 49 ASP HA . 51356 1 529 . 1 . 1 49 49 ASP HB2 H 1 2.497 0.020 . 2 . . . . . 49 ASP HB2 . 51356 1 530 . 1 . 1 49 49 ASP HB3 H 1 2.580 0.020 . 2 . . . . . 49 ASP HB3 . 51356 1 531 . 1 . 1 49 49 ASP C C 13 177.530 0.3 . 1 . . . . . 49 ASP C . 51356 1 532 . 1 . 1 49 49 ASP CA C 13 53.467 0.3 . 1 . . . . . 49 ASP CA . 51356 1 533 . 1 . 1 49 49 ASP CB C 13 41.023 0.3 . 1 . . . . . 49 ASP CB . 51356 1 534 . 1 . 1 49 49 ASP N N 15 120.652 0.3 . 1 . . . . . 49 ASP N . 51356 1 535 . 1 . 1 50 50 CYS H H 1 8.262 0.020 . 1 . . . . . 50 CYS H . 51356 1 536 . 1 . 1 50 50 CYS HA H 1 3.763 0.020 . 1 . . . . . 50 CYS HA . 51356 1 537 . 1 . 1 50 50 CYS HB2 H 1 0.529 0.020 . 2 . . . . . 50 CYS HB2 . 51356 1 538 . 1 . 1 50 50 CYS HB3 H 1 1.291 0.020 . 2 . . . . . 50 CYS HB3 . 51356 1 539 . 1 . 1 50 50 CYS C C 13 173.945 0.3 . 1 . . . . . 50 CYS C . 51356 1 540 . 1 . 1 50 50 CYS CA C 13 61.016 0.3 . 1 . . . . . 50 CYS CA . 51356 1 541 . 1 . 1 50 50 CYS CB C 13 35.897 0.3 . 1 . . . . . 50 CYS CB . 51356 1 542 . 1 . 1 50 50 CYS N N 15 119.268 0.3 . 1 . . . . . 50 CYS N . 51356 1 543 . 1 . 1 51 51 VAL H H 1 8.357 0.020 . 1 . . . . . 51 VAL H . 51356 1 544 . 1 . 1 51 51 VAL HA H 1 4.130 0.020 . 1 . . . . . 51 VAL HA . 51356 1 545 . 1 . 1 51 51 VAL HB H 1 1.981 0.020 . 1 . . . . . 51 VAL HB . 51356 1 546 . 1 . 1 51 51 VAL HG11 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG1 . 51356 1 547 . 1 . 1 51 51 VAL HG12 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG1 . 51356 1 548 . 1 . 1 51 51 VAL HG13 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG1 . 51356 1 549 . 1 . 1 51 51 VAL HG21 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG2 . 51356 1 550 . 1 . 1 51 51 VAL HG22 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG2 . 51356 1 551 . 1 . 1 51 51 VAL HG23 H 1 0.944 0.020 . 1 . . . . . 51 VAL HG2 . 51356 1 552 . 1 . 1 51 51 VAL C C 13 176.129 0.3 . 1 . . . . . 51 VAL C . 51356 1 553 . 1 . 1 51 51 VAL CA C 13 62.460 0.3 . 1 . . . . . 51 VAL CA . 51356 1 554 . 1 . 1 51 51 VAL CB C 13 33.096 0.3 . 1 . . . . . 51 VAL CB . 51356 1 555 . 1 . 1 51 51 VAL CG1 C 13 20.986 0.3 . 1 . . . . . 51 VAL CG1 . 51356 1 556 . 1 . 1 51 51 VAL CG2 C 13 20.986 0.3 . 1 . . . . . 51 VAL CG2 . 51356 1 557 . 1 . 1 51 51 VAL N N 15 122.385 0.3 . 1 . . . . . 51 VAL N . 51356 1 558 . 1 . 1 52 52 GLY H H 1 9.008 0.020 . 1 . . . . . 52 GLY H . 51356 1 559 . 1 . 1 52 52 GLY HA2 H 1 3.896 0.020 . 2 . . . . . 52 GLY HA2 . 51356 1 560 . 1 . 1 52 52 GLY HA3 H 1 4.740 0.020 . 2 . . . . . 52 GLY HA3 . 51356 1 561 . 1 . 1 52 52 GLY C C 13 172.777 0.3 . 1 . . . . . 52 GLY C . 51356 1 562 . 1 . 1 52 52 GLY CA C 13 43.077 0.3 . 1 . . . . . 52 GLY CA . 51356 1 563 . 1 . 1 52 52 GLY N N 15 117.880 0.3 . 1 . . . . . 52 GLY N . 51356 1 564 . 1 . 1 53 53 ASP H H 1 8.598 0.020 . 1 . . . . . 53 ASP H . 51356 1 565 . 1 . 1 53 53 ASP HA H 1 4.806 0.020 . 1 . . . . . 53 ASP HA . 51356 1 566 . 1 . 1 53 53 ASP HB2 H 1 2.578 0.020 . 2 . . . . . 53 ASP HB2 . 51356 1 567 . 1 . 1 53 53 ASP HB3 H 1 3.023 0.020 . 2 . . . . . 53 ASP HB3 . 51356 1 568 . 1 . 1 53 53 ASP C C 13 176.392 0.3 . 1 . . . . . 53 ASP C . 51356 1 569 . 1 . 1 53 53 ASP CA C 13 54.657 0.3 . 1 . . . . . 53 ASP CA . 51356 1 570 . 1 . 1 53 53 ASP CB C 13 41.849 0.3 . 1 . . . . . 53 ASP CB . 51356 1 571 . 1 . 1 53 53 ASP N N 15 118.559 0.3 . 1 . . . . . 53 ASP N . 51356 1 572 . 1 . 1 54 54 VAL H H 1 8.474 0.020 . 1 . . . . . 54 VAL H . 51356 1 573 . 1 . 1 54 54 VAL HA H 1 3.688 0.020 . 1 . . . . . 54 VAL HA . 51356 1 574 . 1 . 1 54 54 VAL HB H 1 2.480 0.020 . 1 . . . . . 54 VAL HB . 51356 1 575 . 1 . 1 54 54 VAL HG11 H 1 1.236 0.020 . 2 . . . . . 54 VAL HG1 . 51356 1 576 . 1 . 1 54 54 VAL HG12 H 1 1.236 0.020 . 2 . . . . . 54 VAL HG1 . 51356 1 577 . 1 . 1 54 54 VAL HG13 H 1 1.236 0.020 . 2 . . . . . 54 VAL HG1 . 51356 1 578 . 1 . 1 54 54 VAL HG21 H 1 1.315 0.020 . 2 . . . . . 54 VAL HG2 . 51356 1 579 . 1 . 1 54 54 VAL HG22 H 1 1.315 0.020 . 2 . . . . . 54 VAL HG2 . 51356 1 580 . 1 . 1 54 54 VAL HG23 H 1 1.315 0.020 . 2 . . . . . 54 VAL HG2 . 51356 1 581 . 1 . 1 54 54 VAL C C 13 174.520 0.3 . 1 . . . . . 54 VAL C . 51356 1 582 . 1 . 1 54 54 VAL CA C 13 62.973 0.3 . 1 . . . . . 54 VAL CA . 51356 1 583 . 1 . 1 54 54 VAL CB C 13 32.771 0.3 . 1 . . . . . 54 VAL CB . 51356 1 584 . 1 . 1 54 54 VAL CG1 C 13 20.722 0.3 . 2 . . . . . 54 VAL CG1 . 51356 1 585 . 1 . 1 54 54 VAL CG2 C 13 21.768 0.3 . 2 . . . . . 54 VAL CG2 . 51356 1 586 . 1 . 1 54 54 VAL N N 15 116.331 0.3 . 1 . . . . . 54 VAL N . 51356 1 587 . 1 . 1 55 55 THR H H 1 7.344 0.020 . 1 . . . . . 55 THR H . 51356 1 588 . 1 . 1 55 55 THR HA H 1 5.584 0.020 . 1 . . . . . 55 THR HA . 51356 1 589 . 1 . 1 55 55 THR HB H 1 4.030 0.020 . 1 . . . . . 55 THR HB . 51356 1 590 . 1 . 1 55 55 THR HG21 H 1 1.214 0.020 . 1 . . . . . 55 THR HG2 . 51356 1 591 . 1 . 1 55 55 THR HG22 H 1 1.214 0.020 . 1 . . . . . 55 THR HG2 . 51356 1 592 . 1 . 1 55 55 THR HG23 H 1 1.214 0.020 . 1 . . . . . 55 THR HG2 . 51356 1 593 . 1 . 1 55 55 THR C C 13 173.294 0.3 . 1 . . . . . 55 THR C . 51356 1 594 . 1 . 1 55 55 THR CA C 13 59.604 0.3 . 1 . . . . . 55 THR CA . 51356 1 595 . 1 . 1 55 55 THR CB C 13 72.454 0.3 . 1 . . . . . 55 THR CB . 51356 1 596 . 1 . 1 55 55 THR CG2 C 13 21.896 0.3 . 1 . . . . . 55 THR CG2 . 51356 1 597 . 1 . 1 55 55 THR N N 15 109.546 0.3 . 1 . . . . . 55 THR N . 51356 1 598 . 1 . 1 56 56 GLU H H 1 8.412 0.020 . 1 . . . . . 56 GLU H . 51356 1 599 . 1 . 1 56 56 GLU HA H 1 4.530 0.020 . 1 . . . . . 56 GLU HA . 51356 1 600 . 1 . 1 56 56 GLU HB2 H 1 1.297 0.020 . 2 . . . . . 56 GLU HB2 . 51356 1 601 . 1 . 1 56 56 GLU HB3 H 1 1.525 0.020 . 2 . . . . . 56 GLU HB3 . 51356 1 602 . 1 . 1 56 56 GLU HG2 H 1 1.856 0.020 . 2 . . . . . 56 GLU HG2 . 51356 1 603 . 1 . 1 56 56 GLU HG3 H 1 1.918 0.020 . 2 . . . . . 56 GLU HG3 . 51356 1 604 . 1 . 1 56 56 GLU C C 13 173.888 0.3 . 1 . . . . . 56 GLU C . 51356 1 605 . 1 . 1 56 56 GLU CA C 13 54.892 0.3 . 1 . . . . . 56 GLU CA . 51356 1 606 . 1 . 1 56 56 GLU CB C 13 34.252 0.3 . 1 . . . . . 56 GLU CB . 51356 1 607 . 1 . 1 56 56 GLU CG C 13 36.189 0.3 . 1 . . . . . 56 GLU CG . 51356 1 608 . 1 . 1 56 56 GLU N N 15 121.821 0.3 . 1 . . . . . 56 GLU N . 51356 1 609 . 1 . 1 57 57 ASN H H 1 8.499 0.020 . 1 . . . . . 57 ASN H . 51356 1 610 . 1 . 1 57 57 ASN HA H 1 6.040 0.020 . 1 . . . . . 57 ASN HA . 51356 1 611 . 1 . 1 57 57 ASN HB2 H 1 2.543 0.020 . 2 . . . . . 57 ASN HB2 . 51356 1 612 . 1 . 1 57 57 ASN HB3 H 1 2.608 0.020 . 2 . . . . . 57 ASN HB3 . 51356 1 613 . 1 . 1 57 57 ASN HD21 H 1 7.268 0.020 . 1 . . . . . 57 ASN HD21 . 51356 1 614 . 1 . 1 57 57 ASN HD22 H 1 6.670 0.020 . 1 . . . . . 57 ASN HD22 . 51356 1 615 . 1 . 1 57 57 ASN C C 13 174.846 0.3 . 1 . . . . . 57 ASN C . 51356 1 616 . 1 . 1 57 57 ASN CA C 13 51.832 0.3 . 1 . . . . . 57 ASN CA . 51356 1 617 . 1 . 1 57 57 ASN CB C 13 42.840 0.3 . 1 . . . . . 57 ASN CB . 51356 1 618 . 1 . 1 57 57 ASN N N 15 117.813 0.3 . 1 . . . . . 57 ASN N . 51356 1 619 . 1 . 1 57 57 ASN ND2 N 15 111.694 0.3 . 1 . . . . . 57 ASN ND2 . 51356 1 620 . 1 . 1 58 58 GLN H H 1 8.769 0.020 . 1 . . . . . 58 GLN H . 51356 1 621 . 1 . 1 58 58 GLN HA H 1 4.635 0.020 . 1 . . . . . 58 GLN HA . 51356 1 622 . 1 . 1 58 58 GLN HB2 H 1 1.361 0.020 . 2 . . . . . 58 GLN HB2 . 51356 1 623 . 1 . 1 58 58 GLN HB3 H 1 1.539 0.020 . 2 . . . . . 58 GLN HB3 . 51356 1 624 . 1 . 1 58 58 GLN HG2 H 1 0.995 0.020 . 2 . . . . . 58 GLN HG2 . 51356 1 625 . 1 . 1 58 58 GLN HG3 H 1 1.466 0.020 . 2 . . . . . 58 GLN HG3 . 51356 1 626 . 1 . 1 58 58 GLN HE21 H 1 6.206 0.020 . 1 . . . . . 58 GLN HE21 . 51356 1 627 . 1 . 1 58 58 GLN HE22 H 1 5.444 0.020 . 1 . . . . . 58 GLN HE22 . 51356 1 628 . 1 . 1 58 58 GLN C C 13 173.659 0.3 . 1 . . . . . 58 GLN C . 51356 1 629 . 1 . 1 58 58 GLN CA C 13 54.132 0.3 . 1 . . . . . 58 GLN CA . 51356 1 630 . 1 . 1 58 58 GLN CB C 13 31.380 0.3 . 1 . . . . . 58 GLN CB . 51356 1 631 . 1 . 1 58 58 GLN CG C 13 30.904 0.3 . 1 . . . . . 58 GLN CG . 51356 1 632 . 1 . 1 58 58 GLN N N 15 117.874 0.3 . 1 . . . . . 58 GLN N . 51356 1 633 . 1 . 1 58 58 GLN NE2 N 15 107.906 0.3 . 1 . . . . . 58 GLN NE2 . 51356 1 634 . 1 . 1 59 59 ILE H H 1 8.078 0.020 . 1 . . . . . 59 ILE H . 51356 1 635 . 1 . 1 59 59 ILE HA H 1 4.676 0.020 . 1 . . . . . 59 ILE HA . 51356 1 636 . 1 . 1 59 59 ILE HB H 1 1.635 0.020 . 1 . . . . . 59 ILE HB . 51356 1 637 . 1 . 1 59 59 ILE HG12 H 1 1.167 0.020 . 2 . . . . . 59 ILE HG12 . 51356 1 638 . 1 . 1 59 59 ILE HG13 H 1 1.561 0.020 . 2 . . . . . 59 ILE HG13 . 51356 1 639 . 1 . 1 59 59 ILE HG21 H 1 0.865 0.020 . 1 . . . . . 59 ILE HG2 . 51356 1 640 . 1 . 1 59 59 ILE HG22 H 1 0.865 0.020 . 1 . . . . . 59 ILE HG2 . 51356 1 641 . 1 . 1 59 59 ILE HG23 H 1 0.865 0.020 . 1 . . . . . 59 ILE HG2 . 51356 1 642 . 1 . 1 59 59 ILE HD11 H 1 0.812 0.020 . 1 . . . . . 59 ILE HD1 . 51356 1 643 . 1 . 1 59 59 ILE HD12 H 1 0.812 0.020 . 1 . . . . . 59 ILE HD1 . 51356 1 644 . 1 . 1 59 59 ILE HD13 H 1 0.812 0.020 . 1 . . . . . 59 ILE HD1 . 51356 1 645 . 1 . 1 59 59 ILE C C 13 175.076 0.3 . 1 . . . . . 59 ILE C . 51356 1 646 . 1 . 1 59 59 ILE CA C 13 60.520 0.3 . 1 . . . . . 59 ILE CA . 51356 1 647 . 1 . 1 59 59 ILE CB C 13 37.774 0.3 . 1 . . . . . 59 ILE CB . 51356 1 648 . 1 . 1 59 59 ILE CG1 C 13 28.040 0.3 . 1 . . . . . 59 ILE CG1 . 51356 1 649 . 1 . 1 59 59 ILE CG2 C 13 17.469 0.3 . 1 . . . . . 59 ILE CG2 . 51356 1 650 . 1 . 1 59 59 ILE CD1 C 13 12.730 0.3 . 1 . . . . . 59 ILE CD1 . 51356 1 651 . 1 . 1 59 59 ILE N N 15 122.153 0.3 . 1 . . . . . 59 ILE N . 51356 1 652 . 1 . 1 60 60 CYS H H 1 7.922 0.020 . 1 . . . . . 60 CYS H . 51356 1 653 . 1 . 1 60 60 CYS HA H 1 4.743 0.020 . 1 . . . . . 60 CYS HA . 51356 1 654 . 1 . 1 60 60 CYS HB2 H 1 2.889 0.020 . 1 . . . . . 60 CYS HB2 . 51356 1 655 . 1 . 1 60 60 CYS HB3 H 1 2.889 0.020 . 1 . . . . . 60 CYS HB3 . 51356 1 656 . 1 . 1 60 60 CYS C C 13 171.762 0.3 . 1 . . . . . 60 CYS C . 51356 1 657 . 1 . 1 60 60 CYS CA C 13 52.500 0.3 . 1 . . . . . 60 CYS CA . 51356 1 658 . 1 . 1 60 60 CYS CB C 13 46.109 0.3 . 1 . . . . . 60 CYS CB . 51356 1 659 . 1 . 1 60 60 CYS N N 15 120.502 0.3 . 1 . . . . . 60 CYS N . 51356 1 660 . 1 . 1 61 61 ASN H H 1 8.970 0.020 . 1 . . . . . 61 ASN H . 51356 1 661 . 1 . 1 61 61 ASN HA H 1 4.622 0.020 . 1 . . . . . 61 ASN HA . 51356 1 662 . 1 . 1 61 61 ASN HB2 H 1 2.263 0.020 . 2 . . . . . 61 ASN HB2 . 51356 1 663 . 1 . 1 61 61 ASN HB3 H 1 2.812 0.020 . 2 . . . . . 61 ASN HB3 . 51356 1 664 . 1 . 1 61 61 ASN HD21 H 1 7.891 0.020 . 1 . . . . . 61 ASN HD21 . 51356 1 665 . 1 . 1 61 61 ASN HD22 H 1 7.179 0.020 . 1 . . . . . 61 ASN HD22 . 51356 1 666 . 1 . 1 61 61 ASN C C 13 174.654 0.3 . 1 . . . . . 61 ASN C . 51356 1 667 . 1 . 1 61 61 ASN CA C 13 53.550 0.3 . 1 . . . . . 61 ASN CA . 51356 1 668 . 1 . 1 61 61 ASN CB C 13 35.499 0.3 . 1 . . . . . 61 ASN CB . 51356 1 669 . 1 . 1 61 61 ASN N N 15 117.497 0.3 . 1 . . . . . 61 ASN N . 51356 1 670 . 1 . 1 61 61 ASN ND2 N 15 113.821 0.3 . 1 . . . . . 61 ASN ND2 . 51356 1 671 . 1 . 1 62 62 LYS H H 1 8.281 0.020 . 1 . . . . . 62 LYS H . 51356 1 672 . 1 . 1 62 62 LYS HA H 1 3.562 0.020 . 1 . . . . . 62 LYS HA . 51356 1 673 . 1 . 1 62 62 LYS HB2 H 1 1.616 0.020 . 2 . . . . . 62 LYS HB2 . 51356 1 674 . 1 . 1 62 62 LYS HB3 H 1 1.650 0.020 . 2 . . . . . 62 LYS HB3 . 51356 1 675 . 1 . 1 62 62 LYS HG2 H 1 1.211 0.020 . 2 . . . . . 62 LYS HG2 . 51356 1 676 . 1 . 1 62 62 LYS HG3 H 1 1.342 0.020 . 2 . . . . . 62 LYS HG3 . 51356 1 677 . 1 . 1 62 62 LYS HD2 H 1 1.555 0.020 . 1 . . . . . 62 LYS HD2 . 51356 1 678 . 1 . 1 62 62 LYS HD3 H 1 1.555 0.020 . 1 . . . . . 62 LYS HD3 . 51356 1 679 . 1 . 1 62 62 LYS HE2 H 1 2.867 0.020 . 1 . . . . . 62 LYS HE2 . 51356 1 680 . 1 . 1 62 62 LYS HE3 H 1 2.867 0.020 . 1 . . . . . 62 LYS HE3 . 51356 1 681 . 1 . 1 62 62 LYS C C 13 176.531 0.3 . 1 . . . . . 62 LYS C . 51356 1 682 . 1 . 1 62 62 LYS CA C 13 56.963 0.3 . 1 . . . . . 62 LYS CA . 51356 1 683 . 1 . 1 62 62 LYS CB C 13 33.071 0.3 . 1 . . . . . 62 LYS CB . 51356 1 684 . 1 . 1 62 62 LYS CG C 13 24.999 0.3 . 1 . . . . . 62 LYS CG . 51356 1 685 . 1 . 1 62 62 LYS CD C 13 29.169 0.3 . 1 . . . . . 62 LYS CD . 51356 1 686 . 1 . 1 62 62 LYS CE C 13 41.700 0.3 . 1 . . . . . 62 LYS CE . 51356 1 687 . 1 . 1 62 62 LYS N N 15 115.224 0.3 . 1 . . . . . 62 LYS N . 51356 1 688 . 1 . 1 63 63 GLN H H 1 8.726 0.020 . 1 . . . . . 63 GLN H . 51356 1 689 . 1 . 1 63 63 GLN HA H 1 4.166 0.020 . 1 . . . . . 63 GLN HA . 51356 1 690 . 1 . 1 63 63 GLN HB2 H 1 2.047 0.020 . 2 . . . . . 63 GLN HB2 . 51356 1 691 . 1 . 1 63 63 GLN HB3 H 1 2.151 0.020 . 2 . . . . . 63 GLN HB3 . 51356 1 692 . 1 . 1 63 63 GLN HG2 H 1 2.367 0.020 . 2 . . . . . 63 GLN HG2 . 51356 1 693 . 1 . 1 63 63 GLN HG3 H 1 2.519 0.020 . 2 . . . . . 63 GLN HG3 . 51356 1 694 . 1 . 1 63 63 GLN HE21 H 1 7.624 0.020 . 1 . . . . . 63 GLN HE21 . 51356 1 695 . 1 . 1 63 63 GLN HE22 H 1 6.559 0.020 . 1 . . . . . 63 GLN HE22 . 51356 1 696 . 1 . 1 63 63 GLN C C 13 174.704 0.3 . 1 . . . . . 63 GLN C . 51356 1 697 . 1 . 1 63 63 GLN CA C 13 55.619 0.3 . 1 . . . . . 63 GLN CA . 51356 1 698 . 1 . 1 63 63 GLN CB C 13 26.949 0.3 . 1 . . . . . 63 GLN CB . 51356 1 699 . 1 . 1 63 63 GLN CG C 13 32.130 0.3 . 1 . . . . . 63 GLN CG . 51356 1 700 . 1 . 1 63 63 GLN N N 15 121.114 0.3 . 1 . . . . . 63 GLN N . 51356 1 701 . 1 . 1 63 63 GLN NE2 N 15 110.526 0.3 . 1 . . . . . 63 GLN NE2 . 51356 1 702 . 1 . 1 64 64 ASP H H 1 8.460 0.020 . 1 . . . . . 64 ASP H . 51356 1 703 . 1 . 1 64 64 ASP HA H 1 4.394 0.020 . 1 . . . . . 64 ASP HA . 51356 1 704 . 1 . 1 64 64 ASP HB2 H 1 2.433 0.020 . 2 . . . . . 64 ASP HB2 . 51356 1 705 . 1 . 1 64 64 ASP HB3 H 1 2.655 0.020 . 2 . . . . . 64 ASP HB3 . 51356 1 706 . 1 . 1 64 64 ASP C C 13 177.418 0.3 . 1 . . . . . 64 ASP C . 51356 1 707 . 1 . 1 64 64 ASP CA C 13 54.937 0.3 . 1 . . . . . 64 ASP CA . 51356 1 708 . 1 . 1 64 64 ASP CB C 13 40.560 0.3 . 1 . . . . . 64 ASP CB . 51356 1 709 . 1 . 1 64 64 ASP N N 15 121.691 0.3 . 1 . . . . . 64 ASP N . 51356 1 710 . 1 . 1 65 65 CYS H H 1 9.026 0.020 . 1 . . . . . 65 CYS H . 51356 1 711 . 1 . 1 65 65 CYS HA H 1 4.768 0.020 . 1 . . . . . 65 CYS HA . 51356 1 712 . 1 . 1 65 65 CYS HB2 H 1 2.649 0.020 . 2 . . . . . 65 CYS HB2 . 51356 1 713 . 1 . 1 65 65 CYS HB3 H 1 3.287 0.020 . 2 . . . . . 65 CYS HB3 . 51356 1 714 . 1 . 1 65 65 CYS C C 13 173.045 0.3 . 1 . . . . . 65 CYS C . 51356 1 715 . 1 . 1 65 65 CYS CA C 13 52.599 0.3 . 1 . . . . . 65 CYS CA . 51356 1 716 . 1 . 1 65 65 CYS CB C 13 39.950 0.3 . 1 . . . . . 65 CYS CB . 51356 1 717 . 1 . 1 65 65 CYS N N 15 120.484 0.3 . 1 . . . . . 65 CYS N . 51356 1 718 . 1 . 1 66 66 PRO HA H 1 4.414 0.020 . 1 . . . . . 66 PRO HA . 51356 1 719 . 1 . 1 66 66 PRO HB2 H 1 1.788 0.020 . 2 . . . . . 66 PRO HB2 . 51356 1 720 . 1 . 1 66 66 PRO HB3 H 1 2.283 0.020 . 2 . . . . . 66 PRO HB3 . 51356 1 721 . 1 . 1 66 66 PRO HG2 H 1 2.030 0.020 . 1 . . . . . 66 PRO HG2 . 51356 1 722 . 1 . 1 66 66 PRO HG3 H 1 2.030 0.020 . 1 . . . . . 66 PRO HG3 . 51356 1 723 . 1 . 1 66 66 PRO HD2 H 1 3.676 0.020 . 2 . . . . . 66 PRO HD2 . 51356 1 724 . 1 . 1 66 66 PRO HD3 H 1 3.959 0.020 . 2 . . . . . 66 PRO HD3 . 51356 1 725 . 1 . 1 66 66 PRO C C 13 176.238 0.3 . 1 . . . . . 66 PRO C . 51356 1 726 . 1 . 1 66 66 PRO CA C 13 63.022 0.3 . 1 . . . . . 66 PRO CA . 51356 1 727 . 1 . 1 66 66 PRO CB C 13 32.021 0.3 . 1 . . . . . 66 PRO CB . 51356 1 728 . 1 . 1 66 66 PRO CG C 13 27.294 0.3 . 1 . . . . . 66 PRO CG . 51356 1 729 . 1 . 1 66 66 PRO CD C 13 50.455 0.3 . 1 . . . . . 66 PRO CD . 51356 1 730 . 1 . 1 67 67 ILE H H 1 8.304 0.020 . 1 . . . . . 67 ILE H . 51356 1 731 . 1 . 1 67 67 ILE HA H 1 4.047 0.020 . 1 . . . . . 67 ILE HA . 51356 1 732 . 1 . 1 67 67 ILE HB H 1 1.776 0.020 . 1 . . . . . 67 ILE HB . 51356 1 733 . 1 . 1 67 67 ILE HG12 H 1 1.140 0.020 . 2 . . . . . 67 ILE HG12 . 51356 1 734 . 1 . 1 67 67 ILE HG13 H 1 1.472 0.020 . 2 . . . . . 67 ILE HG13 . 51356 1 735 . 1 . 1 67 67 ILE HG21 H 1 0.834 0.020 . 1 . . . . . 67 ILE HG2 . 51356 1 736 . 1 . 1 67 67 ILE HG22 H 1 0.834 0.020 . 1 . . . . . 67 ILE HG2 . 51356 1 737 . 1 . 1 67 67 ILE HG23 H 1 0.834 0.020 . 1 . . . . . 67 ILE HG2 . 51356 1 738 . 1 . 1 67 67 ILE HD11 H 1 0.824 0.020 . 1 . . . . . 67 ILE HD1 . 51356 1 739 . 1 . 1 67 67 ILE HD12 H 1 0.824 0.020 . 1 . . . . . 67 ILE HD1 . 51356 1 740 . 1 . 1 67 67 ILE HD13 H 1 0.824 0.020 . 1 . . . . . 67 ILE HD1 . 51356 1 741 . 1 . 1 67 67 ILE C C 13 176.167 0.3 . 1 . . . . . 67 ILE C . 51356 1 742 . 1 . 1 67 67 ILE CA C 13 61.064 0.3 . 1 . . . . . 67 ILE CA . 51356 1 743 . 1 . 1 67 67 ILE CB C 13 38.450 0.3 . 1 . . . . . 67 ILE CB . 51356 1 744 . 1 . 1 67 67 ILE CG1 C 13 27.262 0.3 . 1 . . . . . 67 ILE CG1 . 51356 1 745 . 1 . 1 67 67 ILE CG2 C 13 17.458 0.3 . 1 . . . . . 67 ILE CG2 . 51356 1 746 . 1 . 1 67 67 ILE CD1 C 13 12.733 0.3 . 1 . . . . . 67 ILE CD1 . 51356 1 747 . 1 . 1 67 67 ILE N N 15 122.246 0.3 . 1 . . . . . 67 ILE N . 51356 1 748 . 1 . 1 68 68 LEU H H 1 8.323 0.020 . 1 . . . . . 68 LEU H . 51356 1 749 . 1 . 1 68 68 LEU HA H 1 4.335 0.020 . 1 . . . . . 68 LEU HA . 51356 1 750 . 1 . 1 68 68 LEU HB2 H 1 1.455 0.020 . 2 . . . . . 68 LEU HB2 . 51356 1 751 . 1 . 1 68 68 LEU HB3 H 1 1.531 0.020 . 2 . . . . . 68 LEU HB3 . 51356 1 752 . 1 . 1 68 68 LEU HG H 1 1.526 0.020 . 1 . . . . . 68 LEU HG . 51356 1 753 . 1 . 1 68 68 LEU HD11 H 1 0.804 0.020 . 2 . . . . . 68 LEU HD1 . 51356 1 754 . 1 . 1 68 68 LEU HD12 H 1 0.804 0.020 . 2 . . . . . 68 LEU HD1 . 51356 1 755 . 1 . 1 68 68 LEU HD13 H 1 0.804 0.020 . 2 . . . . . 68 LEU HD1 . 51356 1 756 . 1 . 1 68 68 LEU HD21 H 1 0.868 0.020 . 2 . . . . . 68 LEU HD2 . 51356 1 757 . 1 . 1 68 68 LEU HD22 H 1 0.868 0.020 . 2 . . . . . 68 LEU HD2 . 51356 1 758 . 1 . 1 68 68 LEU HD23 H 1 0.868 0.020 . 2 . . . . . 68 LEU HD2 . 51356 1 759 . 1 . 1 68 68 LEU C C 13 176.915 0.3 . 1 . . . . . 68 LEU C . 51356 1 760 . 1 . 1 68 68 LEU CA C 13 54.771 0.3 . 1 . . . . . 68 LEU CA . 51356 1 761 . 1 . 1 68 68 LEU CB C 13 42.286 0.3 . 1 . . . . . 68 LEU CB . 51356 1 762 . 1 . 1 68 68 LEU CG C 13 26.919 0.3 . 1 . . . . . 68 LEU CG . 51356 1 763 . 1 . 1 68 68 LEU CD1 C 13 23.367 0.3 . 2 . . . . . 68 LEU CD1 . 51356 1 764 . 1 . 1 68 68 LEU CD2 C 13 24.788 0.3 . 2 . . . . . 68 LEU CD2 . 51356 1 765 . 1 . 1 68 68 LEU N N 15 126.907 0.3 . 1 . . . . . 68 LEU N . 51356 1 766 . 1 . 1 69 69 GLU H H 1 8.281 0.020 . 1 . . . . . 69 GLU H . 51356 1 767 . 1 . 1 69 69 GLU HA H 1 4.180 0.020 . 1 . . . . . 69 GLU HA . 51356 1 768 . 1 . 1 69 69 GLU HB2 H 1 1.822 0.020 . 2 . . . . . 69 GLU HB2 . 51356 1 769 . 1 . 1 69 69 GLU HB3 H 1 1.876 0.020 . 2 . . . . . 69 GLU HB3 . 51356 1 770 . 1 . 1 69 69 GLU HG2 H 1 2.110 0.020 . 2 . . . . . 69 GLU HG2 . 51356 1 771 . 1 . 1 69 69 GLU HG3 H 1 2.167 0.020 . 2 . . . . . 69 GLU HG3 . 51356 1 772 . 1 . 1 69 69 GLU CA C 13 56.357 0.3 . 1 . . . . . 69 GLU CA . 51356 1 773 . 1 . 1 69 69 GLU CB C 13 30.422 0.3 . 1 . . . . . 69 GLU CB . 51356 1 774 . 1 . 1 69 69 GLU CG C 13 36.132 0.3 . 1 . . . . . 69 GLU CG . 51356 1 775 . 1 . 1 69 69 GLU N N 15 121.820 0.3 . 1 . . . . . 69 GLU N . 51356 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 51356 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Name fucose _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 . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 2 '2D 1H-13C CT-HSQC aliphatic' . . . 51356 2 9 '3D (H)CCH-COSY aliphatic' . . . 51356 2 10 '3D (H)CCH-TOCSY aliphatic' . . . 51356 2 12 '3D 1H-15N,13C NOESY' . . . 51356 2 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 5 $software_5 . . 51356 2 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 . 2 . 2 1 1 FUC H1 H 1 5.015 0.020 . . . . . . . 74 FUC H1 . 51356 2 2 . 2 . 2 1 1 FUC H2 H 1 3.809 0.020 . . . . . . . 74 FUC H2 . 51356 2 3 . 2 . 2 1 1 FUC H3 H 1 3.912 0.020 . . . . . . . 74 FUC H3 . 51356 2 4 . 2 . 2 1 1 FUC H4 H 1 3.728 0.020 . . . . . . . 74 FUC H4 . 51356 2 5 . 2 . 2 1 1 FUC H5 H 1 3.520 0.020 . . . . . . . 74 FUC H5 . 51356 2 6 . 2 . 2 1 1 FUC H6 H 1 1.131 0.020 . . . . . . . 74 FUC H6 . 51356 2 7 . 2 . 2 1 1 FUC C1 C 13 96.353 0.200 . . . . . . . 74 FUC C1 . 51356 2 8 . 2 . 2 1 1 FUC C2 C 13 70.354 0.200 . . . . . . . 74 FUC C2 . 51356 2 9 . 2 . 2 1 1 FUC C3 C 13 72.177 0.200 . . . . . . . 74 FUC C3 . 51356 2 10 . 2 . 2 1 1 FUC C4 C 13 74.839 0.200 . . . . . . . 74 FUC C4 . 51356 2 11 . 2 . 2 1 1 FUC C5 C 13 69.291 0.200 . . . . . . . 74 FUC C5 . 51356 2 12 . 2 . 2 1 1 FUC C6 C 13 17.774 0.200 . . . . . . . 74 FUC C6 . 51356 2 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 51356 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name tsr3nc3_nhsqc _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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 13 _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 . _Spectral_peak_list.Assigned_chem_shift_list_label . _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 7.628 110.572 0 U 0.000e+00 0.00e+00 - 0 984 986 0 # HE21/NE2 Q63 3 9.031 120.516 0 U 0.000e+00 0.00e+00 - 0 45 46 0 # H/N C65 4 8.976 117.541 0 U 0.000e+00 0.00e+00 - 0 77 78 0 # H/N N61 5 8.599 104.544 0 U 0.000e+00 0.00e+00 - 0 109 110 0 # H/N G46 6 8.474 123.467 0 U 0.000e+00 0.00e+00 - 0 15 16 0 # H/N S24 7 8.219 121.958 0 U 0.000e+00 0.00e+00 - 0 27 28 0 # H/N W14 8 7.188 113.877 0 U 0.000e+00 0.00e+00 - 0 970 971 0 # HD22/ND2 N61 9 7.983 119.420 0 U 0.000e+00 0.00e+00 - 0 63 64 0 # H/N A42 10 8.484 112.577 0 U 0.000e+00 0.00e+00 - 0 95 96 0 # H/N G4 11 5.448 107.950 0 U 0.000e+00 0.00e+00 - 0 988 989 0 # HE22/NE2 Q58 12 8.701 120.425 0 U 0.000e+00 0.00e+00 - 0 49 50 0 # H/N Q44 13 8.474 117.519 0 U 0.000e+00 0.00e+00 - 0 81 82 0 # H/N R34 14 7.607 113.715 0 U 0.000e+00 0.00e+00 - 0 113 114 0 # H/N C27 15 8.683 125.372 0 U 0.000e+00 0.00e+00 - 0 5 6 0 # H/N N11 16 8.418 121.854 0 U 0.000e+00 0.00e+00 - 0 31 32 0 # H/N E56 17 8.604 118.582 0 U 0.000e+00 0.00e+00 - 0 67 68 0 # H/N D53 18 9.275 111.434 0 U 0.000e+00 0.00e+00 - 0 99 100 0 # H/N G15 19 9.801 128.964 0 U 0.000e+00 0.00e+00 - 0 1016 1017 0 # HE1/NE1 W17 20 6.805 110.985 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 7.862 116.733 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 7.893 113.879 0 U 0.000e+00 0.00e+00 - 0 969 971 0 # HD21/ND2 N61 25 8.320 126.849 0 U 0.000e+00 0.00e+00 - 0 1 2 0 # H/N L68 26 8.180 124.070 0 U 0.000e+00 0.00e+00 - 0 11 12 0 # H/N W20 27 8.732 121.167 0 U 0.000e+00 0.00e+00 - 0 35 36 0 # H/N Q63 28 6.597 108.310 0 U 0.000e+00 0.00e+00 - 0 978 979 0 # HD21/ND2 N39 29 9.083 120.932 0 U 0.000e+00 0.00e+00 - 0 39 40 0 # H/N F45 30 9.015 117.916 0 U 0.000e+00 0.00e+00 - 0 71 72 0 # H/N G52 31 8.394 109.593 0 U 0.000e+00 0.00e+00 - 0 103 104 0 # H/N G29 32 6.211 107.952 0 U 0.000e+00 0.00e+00 - 0 987 989 0 # HE21/NE2 Q58 33 8.411 122.702 0 U 0.000e+00 0.00e+00 - 0 21 22 0 # H/N N6 34 7.013 114.386 0 U 0.000e+00 0.00e+00 - 0 964 965 0 # HD22/ND2 N11 35 8.633 120.092 0 U 0.000e+00 0.00e+00 - 0 57 58 0 # H/N N40 36 8.584 115.594 0 U 0.000e+00 0.00e+00 - 0 89 90 0 # H/N G30 37 6.875 113.164 0 U 0.000e+00 0.00e+00 - 0 973 974 0 # HD22/ND2 N6 38 8.211 120.393 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 6.808 111.736 0 U 0.000e+00 0.00e+00 - 0 982 983 0 # HE22/NE2 Q44 41 8.590 120.719 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 8.971 107.024 0 U 0.000e+00 0.00e+00 - 0 107 108 0 # H/N G12 44 8.082 122.183 0 U 0.000e+00 0.00e+00 - 0 25 26 0 # H/N I59 45 7.885 119.507 0 U 0.000e+00 0.00e+00 - 0 61 62 0 # H/N I5 46 8.581 113.142 0 U 0.000e+00 0.00e+00 - 0 93 94 0 # H/N S35 47 9.141 124.290 0 U 0.000e+00 0.00e+00 - 0 7 8 0 # H/N C38 48 7.925 120.528 0 U 0.000e+00 0.00e+00 - 0 47 48 0 # H/N C60 49 8.712 117.377 0 U 0.000e+00 0.00e+00 - 0 79 80 0 # H/N V31 50 7.512 121.191 0 U 0.000e+00 0.00e+00 - 0 111 112 0 # H/N N39 51 7.739 114.386 0 U 0.000e+00 0.00e+00 - 0 963 965 0 # HD21/ND2 N11 52 9.892 128.890 0 U 0.000e+00 0.00e+00 - 0 1029 1030 0 # HE1/NE1 W20 53 8.312 122.298 0 U 0.000e+00 0.00e+00 - 0 29 30 0 # H/N I67 54 7.536 113.166 0 U 0.000e+00 0.00e+00 - 0 972 974 0 # HD21/ND2 N6 55 8.315 121.365 0 U 0.000e+00 0.00e+00 - 0 37 38 0 # H/N I3 56 8.265 119.309 0 U 0.000e+00 0.00e+00 - 0 65 66 0 # H/N C50 57 8.819 111.846 0 U 0.000e+00 0.00e+00 - 0 97 98 0 # H/N G13 58 7.464 111.737 0 U 0.000e+00 0.00e+00 - 0 981 983 0 # HE21/NE2 Q44 59 9.019 123.723 0 U 0.000e+00 0.00e+00 - 0 13 14 0 # H/N D21 60 7.792 110.979 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 7.960 117.184 0 U 0.000e+00 0.00e+00 - 0 83 84 0 # H/N I22 63 7.499 106.496 0 U 0.000e+00 0.00e+00 - 0 115 116 0 # H/N G47 64 6.674 111.755 0 U 0.000e+00 0.00e+00 - 0 967 968 0 # HD22/ND2 N57 65 8.469 121.718 0 U 0.000e+00 0.00e+00 - 0 33 34 0 # H/N D64 66 6.811 110.412 0 U 0.000e+00 0.00e+00 - 0 976 977 0 # HD22/ND2 N40 67 8.510 118.092 0 U 0.000e+00 0.00e+00 - 0 69 70 0 # H/N R36 68 9.446 108.237 0 U 0.000e+00 0.00e+00 - 0 101 102 0 # H/N X26 69 6.563 110.574 0 U 0.000e+00 0.00e+00 - 0 985 986 0 # HE22/NE2 Q63 70 8.227 125.382 0 U 0.000e+00 0.00e+00 - 0 3 4 0 # H/N 2 71 7.877 123.388 0 U 0.000e+00 0.00e+00 - 0 19 20 0 # H/N D8 72 8.844 120.238 0 U 0.000e+00 0.00e+00 - 0 55 56 0 # H/N K33 73 8.479 116.393 0 U 0.000e+00 0.00e+00 - 0 87 88 0 # H/N V54 74 6.975 111.374 0 U 0.000e+00 0.00e+00 - 0 119 120 0 # H/N V25 75 9.497 127.284 0 U 0.000e+00 0.00e+00 - 0 1004 1005 0 # HE1/NE1 W14 76 7.512 108.311 0 U 0.000e+00 0.00e+00 - 0 980 979 0 # HD22/ND2 N39 77 8.195 120.690 0 U 0.000e+00 0.00e+00 - 0 41 42 0 # H/N D49 78 8.771 117.895 0 U 0.000e+00 0.00e+00 - 0 73 74 0 # H/N Q58 79 9.143 108.952 0 U 0.000e+00 0.00e+00 - 0 105 106 0 # H/N G28 80 8.249 121.847 0 U 0.000e+00 0.00e+00 - 0 137 138 0 # H/N E69 81 8.651 124.149 0 U 0.000e+00 0.00e+00 - 0 9 10 0 # H/N C23 82 8.363 122.437 0 U 0.000e+00 0.00e+00 - 0 23 24 0 # H/N V51 83 7.274 111.756 0 U 0.000e+00 0.00e+00 - 0 966 968 0 # HD21/ND2 N57 84 9.371 119.845 0 U 0.000e+00 0.00e+00 - 0 59 60 0 # H/N S18 85 8.281 115.238 0 U 0.000e+00 0.00e+00 - 0 91 92 0 # H/N K62 86 7.066 110.405 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 . . . . . . 51356 1 2 . . N 15 amide . aliased 35 ppm . . . . . . 51356 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 5 $software_5 . . 51356 1 stop_ save_