data_25332 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25332 _Entry.Title ; Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1, Ser3, and Ser14 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-11-12 _Entry.Accession_date 2014-11-12 _Entry.Last_release_date 2015-08-31 _Entry.Original_release_date 2015-08-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Renee Happs . M. . 25332 2 Liquen Chen . . . 25332 3 Michael Resch . G. . 25332 4 Mark Davis . F. . 25332 5 Gregg Beckham . T. . 25332 6 Zhongping Tan . . . 25332 7 Michael Crowley . F. . 25332 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25332 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25332 O-glycosylation . 25332 'carbohydrate-binding module' . 25332 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25332 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 226 25332 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-08-31 . original BMRB . 25332 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25331 'Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1 and Ser3' 25332 PDB 1CBH 'C-TERMINAL DOMAIN OF CELLOBIOHYDROLASE I' 25332 PDB 2MWK 'BMRB Entry Tracking System' 25332 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25332 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; O-Glycosylation Effects on Family 1 Carbohydrate-Binding Module Solution Structures ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Renee Happs . M. . 25332 1 2 Liquen Chen . . . 25332 1 3 Michael Resch . G. . 25332 1 4 Mark Davis . F. . 25332 1 5 Gregg Beckham . T. . 25332 1 6 Zhongping Tan . . . 25332 1 7 Michael Crowley . F. . 25332 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25332 _Assembly.ID 1 _Assembly.Name 'Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1, Ser3, and Ser14' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CBM_3M 1 $CBM_3M A . yes native no no . . . 25332 1 2 'SUGAR (ALPHA-D-MANNOSE)_1' 2 $entity_MAN B . yes native no no . . . 25332 1 3 'SUGAR (ALPHA-D-MANNOSE)_2' 2 $entity_MAN C . yes native no no . . . 25332 1 4 'SUGAR (ALPHA-D-MANNOSE)_3' 2 $entity_MAN D . yes native no no . . . 25332 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBM_3M _Entity.Sf_category entity _Entity.Sf_framecode CBM_3M _Entity.Entry_ID 25332 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBM_3M _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TQSHYGQCGGIGYSGPTVCA SGTTCQVLNPYYSQCL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3746.141 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 192 . cellobiohydrolase . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 2 no BMRB 196 . cellobiohydrolase . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 3 no BMRB 25331 . CBM_2M . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 4 no BMRB 4057 . "cellulose-binding domain" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 5 no BMRB 4058 . "cellulose-binding domain of Cellobiohydrolase I" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 6 no BMRB 4059 . "cellulose-binding domain" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 7 no PDB 1AZ6 . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 8 no PDB 1AZH . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 9 no PDB 1AZJ . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 10 no PDB 1AZK . "Three-Dimensional Structures Of Three Engineered Cellulose- Binding Domains Of Cellobiohydrolase I From Trichoderma Reesei, Nmr" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25332 1 11 no PDB 1CBH . "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 12 no PDB 2CBH . "Determination Of The Three-Dimensional Structure Of The C- Terminal Domain Of Cellobiohydrolase I From Trichoderma Reesei. A St" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 13 no PDB 2MWJ . "Solution Structure Of Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1 And Se" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 14 no PDB 2MWK . "Family 1 Carbohydrate-binding Module From Trichoderma Reesei Cel7a With O-mannose Residues At Thr1, Ser3, And Ser14" . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25332 1 15 no EMBL CAA49596 . "cellulose 1,4-beta-cellobiosidase [Trichoderma koningii]" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 25332 1 16 no GB AAG15502 . "CBDCBHI-cohesin hybrid, partial [synthetic construct]" . . . . . 100.00 210 100.00 100.00 4.53e-16 . . . . 25332 1 17 no GB AAP57751 . "Cip1 [Trichoderma reesei]" . . . . . 100.00 316 97.22 100.00 6.62e-15 . . . . 25332 1 18 no GB AAQ76092 . "cellobiohydrolase I [Trichoderma viride]" . . . . . 100.00 514 100.00 100.00 1.98e-14 . . . . 25332 1 19 no GB AEP40512 . "chimeric cellulase FnCel5A-TrCBM1-1 [synthetic construct]" . . . . . 100.00 385 100.00 100.00 1.45e-18 . . . . 25332 1 20 no GB AFP58843 . "cellobiohydrolase I, partial [Trichoderma koningii]" . . . . . 100.00 497 97.22 100.00 5.15e-14 . . . . 25332 1 21 no PIR S45380 . "cellulose 1,4-beta-cellobiosidase (EC 3.2.1.91) - fungus (Trichoderma koningii)" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 25332 1 22 no PRF 1003195A . "cellobiohydrolase,beta glucan" . . . . . 91.67 490 96.97 96.97 9.03e-12 . . . . 25332 1 23 no REF XP_006961566 . "carbohydrate-binding module family 1 [Trichoderma reesei QM6a]" . . . . . 100.00 316 97.22 100.00 6.62e-15 . . . . 25332 1 24 no REF XP_006969224 . "glycoside hydrolase family 7 [Trichoderma reesei QM6a]" . . . . . 100.00 514 100.00 100.00 1.85e-14 . . . . 25332 1 25 no SP P62694 . "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 25332 1 26 no SP P62695 . "RecName: Full=Exoglucanase 1; AltName: Full=1,4-beta-cellobiohydrolase; AltName: Full=Exocellobiohydrolase I; Short=CBHI; AltNa" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 25332 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 1 THR . 25332 1 2 2 GLN . 25332 1 3 3 SER . 25332 1 4 4 HIS . 25332 1 5 5 TYR . 25332 1 6 6 GLY . 25332 1 7 7 GLN . 25332 1 8 8 CYS . 25332 1 9 9 GLY . 25332 1 10 10 GLY . 25332 1 11 11 ILE . 25332 1 12 12 GLY . 25332 1 13 13 TYR . 25332 1 14 14 SER . 25332 1 15 15 GLY . 25332 1 16 16 PRO . 25332 1 17 17 THR . 25332 1 18 18 VAL . 25332 1 19 19 CYS . 25332 1 20 20 ALA . 25332 1 21 21 SER . 25332 1 22 22 GLY . 25332 1 23 23 THR . 25332 1 24 24 THR . 25332 1 25 25 CYS . 25332 1 26 26 GLN . 25332 1 27 27 VAL . 25332 1 28 28 LEU . 25332 1 29 29 ASN . 25332 1 30 30 PRO . 25332 1 31 31 TYR . 25332 1 32 32 TYR . 25332 1 33 33 SER . 25332 1 34 34 GLN . 25332 1 35 35 CYS . 25332 1 36 36 LEU . 25332 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 . THR 1 1 25332 1 . GLN 2 2 25332 1 . SER 3 3 25332 1 . HIS 4 4 25332 1 . TYR 5 5 25332 1 . GLY 6 6 25332 1 . GLN 7 7 25332 1 . CYS 8 8 25332 1 . GLY 9 9 25332 1 . GLY 10 10 25332 1 . ILE 11 11 25332 1 . GLY 12 12 25332 1 . TYR 13 13 25332 1 . SER 14 14 25332 1 . GLY 15 15 25332 1 . PRO 16 16 25332 1 . THR 17 17 25332 1 . VAL 18 18 25332 1 . CYS 19 19 25332 1 . ALA 20 20 25332 1 . SER 21 21 25332 1 . GLY 22 22 25332 1 . THR 23 23 25332 1 . THR 24 24 25332 1 . CYS 25 25 25332 1 . GLN 26 26 25332 1 . VAL 27 27 25332 1 . LEU 28 28 25332 1 . ASN 29 29 25332 1 . PRO 30 30 25332 1 . TYR 31 31 25332 1 . TYR 32 32 25332 1 . SER 33 33 25332 1 . GLN 34 34 25332 1 . CYS 35 35 25332 1 . LEU 36 36 25332 1 stop_ save_ save_entity_MAN _Entity.Sf_category entity _Entity.Sf_framecode entity_MAN _Entity.Entry_ID 25332 _Entity.ID 2 _Entity.BMRB_code MAN _Entity.Name ALPHA-D-MANNOSE _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 MAN _Entity.Nonpolymer_comp_label $chem_comp_MAN _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 180.156 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ALPHA-D-MANNOSE BMRB 25332 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ALPHA-D-MANNOSE BMRB 25332 2 MAN 'Three letter code' 25332 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 MAN $chem_comp_MAN 25332 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25332 _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 $CBM_3M . 51453 organism . 'Trichoderma reesei' ascomycetes . . Eukaryota Fungi Trichoderma reesei . . . . . . . . . . . . . 25332 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 25332 _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 $CBM_3M . 'chemical synthesis' . . . . . . . . . . . . . . . . 25332 1 2 2 $entity_MAN . 'chemical synthesis' . . . . . . . . . . . . . . . . 25332 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_MAN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MAN _Chem_comp.Entry_ID 25332 _Chem_comp.ID MAN _Chem_comp.Provenance PDB _Chem_comp.Name ALPHA-D-MANNOSE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code MAN _Chem_comp.PDB_code MAN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2014-04-02 _Chem_comp.Modified_date 2014-04-02 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MAN _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.156 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1GPZ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 25332 MAN C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25332 MAN InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6+/m1/s1 InChI InChI 1.03 25332 MAN OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 25332 MAN OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 25332 MAN OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 25332 MAN WQZGKKKJIJFFOK-PQMKYFCFSA-N InChIKey InChI 1.03 25332 MAN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID (2S,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25332 MAN alpha-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 25332 MAN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 99.738 . -29.415 . 24.222 . -1.692 -0.156 -0.316 1 . 25332 MAN C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 101.239 . -29.305 . 24.564 . -0.878 0.091 -1.588 2 . 25332 MAN C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 102.016 . -28.461 . 23.551 . 0.535 -0.467 -1.391 3 . 25332 MAN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 101.699 . -28.940 . 22.129 . 1.126 0.134 -0.111 4 . 25332 MAN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 100.197 . -28.798 . 21.881 . 0.160 -0.117 1.048 5 . 25332 MAN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 99.829 . -29.254 . 20.463 . 0.757 0.448 2.339 6 . 25332 MAN O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 99.000 . -28.349 . 24.713 . -1.735 -1.558 -0.046 7 . 25332 MAN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 101.809 . -30.606 . 24.635 . -0.808 1.494 -1.845 8 . 25332 MAN O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 103.406 . -28.578 . 23.812 . 1.350 -0.113 -2.511 9 . 25332 MAN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 102.419 . -28.180 . 21.167 . 2.384 -0.482 0.170 10 . 25332 MAN O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 99.454 . -29.636 . 22.812 . -1.087 0.520 0.784 11 . 25332 MAN O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 98.821 . -28.437 . 19.876 . -0.142 0.211 3.423 12 . 25332 MAN H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 99.408 . -30.340 . 24.750 . -2.707 0.216 -0.457 13 . 25332 MAN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 101.314 . -28.790 . 25.550 . -1.354 -0.410 -2.430 14 . 25332 MAN H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 101.716 . -27.391 . 23.643 . 0.491 -1.552 -1.300 15 . 25332 MAN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 102.004 . -30.007 . 22.028 . 1.267 1.207 -0.244 16 . 25332 MAN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 99.938 . -27.722 . 22.018 . 0.002 -1.189 1.162 17 . 25332 MAN H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 100.731 . -29.309 . 19.811 . 0.915 1.521 2.226 18 . 25332 MAN H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 99.533 . -30.329 . 20.450 . 1.710 -0.039 2.543 19 . 25332 MAN HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 98.076 . -28.416 . 24.502 . -2.260 -1.672 0.757 20 . 25332 MAN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 102.732 . -30.538 . 24.845 . -1.717 1.804 -1.955 21 . 25332 MAN HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 103.888 . -28.054 . 23.183 . 0.934 -0.501 -3.293 22 . 25332 MAN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 102.222 . -28.476 . 20.286 . 2.958 -0.305 -0.587 23 . 25332 MAN HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 98.593 . -28.719 . 18.998 . 0.270 0.582 4.215 24 . 25332 MAN stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 25332 MAN 2 . SING C1 O1 no N 2 . 25332 MAN 3 . SING C1 O5 no N 3 . 25332 MAN 4 . SING C1 H1 no N 4 . 25332 MAN 5 . SING C2 C3 no N 5 . 25332 MAN 6 . SING C2 O2 no N 6 . 25332 MAN 7 . SING C2 H2 no N 7 . 25332 MAN 8 . SING C3 C4 no N 8 . 25332 MAN 9 . SING C3 O3 no N 9 . 25332 MAN 10 . SING C3 H3 no N 10 . 25332 MAN 11 . SING C4 C5 no N 11 . 25332 MAN 12 . SING C4 O4 no N 12 . 25332 MAN 13 . SING C4 H4 no N 13 . 25332 MAN 14 . SING C5 C6 no N 14 . 25332 MAN 15 . SING C5 O5 no N 15 . 25332 MAN 16 . SING C5 H5 no N 16 . 25332 MAN 17 . SING C6 O6 no N 17 . 25332 MAN 18 . SING C6 H61 no N 18 . 25332 MAN 19 . SING C6 H62 no N 19 . 25332 MAN 20 . SING O1 HO1 no N 20 . 25332 MAN 21 . SING O2 HO2 no N 21 . 25332 MAN 22 . SING O3 HO3 no N 22 . 25332 MAN 23 . SING O4 HO4 no N 23 . 25332 MAN 24 . SING O6 HO6 no N 24 . 25332 MAN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25332 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 CBM_3M 'natural abundance' . . 1 $CBM_3M . . 1.5 . . mg . . . . 25332 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25332 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25332 1 4 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 25332 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25332 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 CBM_3M 'natural abundance' . . 1 $CBM_3M . . 1.5 . . mg . . . . 25332 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25332 2 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 25332 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 25332 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 30 . mM 25332 1 pH 5 . pH 25332 1 pressure 1 . atm 25332 1 temperature 300 . K 25332 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 25332 _Sample_condition_list.ID 2 _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' 30 . mM 25332 2 pH 5 . pH 25332 2 pressure 1 . atm 25332 2 temperature 288 . K 25332 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25332 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25332 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25332 1 collection 25332 1 'data analysis' 25332 1 'peak picking' 25332 1 processing 25332 1 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 25332 _Software.ID 2 _Software.Name XPLOR-NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25332 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25332 2 'structure solution' 25332 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25332 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'employed use of a helium-cooled cryo-probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25332 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 'employed use of a helium-cooled cryo-probe' . . 25332 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 25332 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25332 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25332 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25332 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25332 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25332 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25332 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25332 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm -0.015 external direct 1.0 'insert at center of experimental sample tube' . . . . . . . . 25332 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25332 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25332 1 2 '2D DQF-COSY' . . . 25332 1 3 '2D 1H-1H NOESY' . . . 25332 1 5 '2D DQF-COSY' . . . 25332 1 6 '2D 1H-1H NOESY' . . . 25332 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 1 $TOPSPIN . . 25332 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 THR HA H 1 4.576 0.003 . 1 . . . . 1 Thr HA . 25332 1 2 . 1 1 1 1 THR HB H 1 4.148 0.004 . 1 . . . . 1 Thr HB . 25332 1 3 . 1 1 1 1 THR HG21 H 1 1.306 0.003 . 1 . . . . 1 Thr HG2 . 25332 1 4 . 1 1 1 1 THR HG22 H 1 1.306 0.003 . 1 . . . . 1 Thr HG2 . 25332 1 5 . 1 1 1 1 THR HG23 H 1 1.306 0.003 . 1 . . . . 1 Thr HG2 . 25332 1 6 . 1 1 2 2 GLN H H 1 9.375 0.001 . 1 . . . . 2 Gln H . 25332 1 7 . 1 1 2 2 GLN HA H 1 4.927 0.007 . 1 . . . . 2 Gln HA . 25332 1 8 . 1 1 2 2 GLN HB2 H 1 1.775 0.003 . 1 . . . . 2 Gln HB2 . 25332 1 9 . 1 1 2 2 GLN HB3 H 1 1.576 0.002 . 1 . . . . 2 Gln HB3 . 25332 1 10 . 1 1 2 2 GLN HG2 H 1 2.801 0.001 . 1 . . . . 2 Gln HG2 . 25332 1 11 . 1 1 2 2 GLN HG3 H 1 2.325 0.006 . 1 . . . . 2 Gln HG3 . 25332 1 12 . 1 1 2 2 GLN HE21 H 1 8.869 0.001 . 1 . . . . 2 Gln HE21 . 25332 1 13 . 1 1 2 2 GLN HE22 H 1 7.292 0.006 . 1 . . . . 2 Gln HE22 . 25332 1 14 . 1 1 3 3 SER H H 1 9.228 0.001 . 1 . . . . 3 Ser H . 25332 1 15 . 1 1 3 3 SER HA H 1 4.469 0.003 . 1 . . . . 3 Ser HA . 25332 1 16 . 1 1 3 3 SER HB2 H 1 4.174 0.001 . 1 . . . . 3 Ser HB2 . 25332 1 17 . 1 1 3 3 SER HB3 H 1 3.873 0.007 . 1 . . . . 3 Ser HB3 . 25332 1 18 . 1 1 4 4 HIS H H 1 8.946 0.001 . 1 . . . . 4 His H . 25332 1 19 . 1 1 4 4 HIS HA H 1 3.958 0.003 . 1 . . . . 4 His HA . 25332 1 20 . 1 1 4 4 HIS HB2 H 1 3.102 0.003 . 1 . . . . 4 His HB2 . 25332 1 21 . 1 1 4 4 HIS HB3 H 1 2.884 0.004 . 1 . . . . 4 His HB3 . 25332 1 22 . 1 1 4 4 HIS HD2 H 1 6.747 0.003 . 1 . . . . 4 His HD2 . 25332 1 23 . 1 1 4 4 HIS HE1 H 1 8.507 0.001 . 1 . . . . 4 His HE1 . 25332 1 24 . 1 1 5 5 TYR H H 1 9.456 0.001 . 1 . . . . 5 Tyr H . 25332 1 25 . 1 1 5 5 TYR HA H 1 4.022 0.001 . 1 . . . . 5 Tyr HA . 25332 1 26 . 1 1 5 5 TYR HB2 H 1 3.514 0.003 . 1 . . . . 5 Tyr HB2 . 25332 1 27 . 1 1 5 5 TYR HB3 H 1 3.104 0.004 . 1 . . . . 5 Tyr HB3 . 25332 1 28 . 1 1 5 5 TYR HD1 H 1 6.773 0.002 . 3 . . . . 5 Tyr HD1 . 25332 1 29 . 1 1 5 5 TYR HD2 H 1 6.773 0.002 . 3 . . . . 5 Tyr HD2 . 25332 1 30 . 1 1 5 5 TYR HE1 H 1 6.417 0.001 . 3 . . . . 5 Tyr HE1 . 25332 1 31 . 1 1 5 5 TYR HE2 H 1 6.417 0.001 . 3 . . . . 5 Tyr HE2 . 25332 1 32 . 1 1 6 6 GLY H H 1 8.763 0.002 . 1 . . . . 6 Gly H . 25332 1 33 . 1 1 6 6 GLY HA2 H 1 4.408 0.006 . 1 . . . . 6 Gly HA2 . 25332 1 34 . 1 1 6 6 GLY HA3 H 1 3.322 0.004 . 1 . . . . 6 Gly HA3 . 25332 1 35 . 1 1 7 7 GLN H H 1 8.647 0.016 . 1 . . . . 7 Gln H . 25332 1 36 . 1 1 7 7 GLN HA H 1 4.308 0.004 . 1 . . . . 7 Gln HA . 25332 1 37 . 1 1 7 7 GLN HB2 H 1 2.074 0.025 . 1 . . . . 7 Gln HB2 . 25332 1 38 . 1 1 7 7 GLN HB3 H 1 1.655 0.006 . 1 . . . . 7 Gln HB3 . 25332 1 39 . 1 1 7 7 GLN HG2 H 1 2.291 0.004 . 1 . . . . 7 Gln HG2 . 25332 1 40 . 1 1 7 7 GLN HG3 H 1 0.996 0.002 . 1 . . . . 7 Gln HG3 . 25332 1 41 . 1 1 7 7 GLN HE21 H 1 7.273 0.001 . 1 . . . . 7 Gln HE21 . 25332 1 42 . 1 1 7 7 GLN HE22 H 1 6.991 0.003 . 1 . . . . 7 Gln HE22 . 25332 1 43 . 1 1 8 8 CYS H H 1 8.015 0.004 . 1 . . . . 8 Cys H . 25332 1 44 . 1 1 8 8 CYS HA H 1 5.252 0.002 . 1 . . . . 8 Cys HA . 25332 1 45 . 1 1 8 8 CYS HB2 H 1 3.520 0.009 . 1 . . . . 8 Cys HB2 . 25332 1 46 . 1 1 8 8 CYS HB3 H 1 2.784 0.005 . 1 . . . . 8 Cys HB3 . 25332 1 47 . 1 1 9 9 GLY H H 1 6.673 0.002 . 1 . . . . 9 Gly H . 25332 1 48 . 1 1 9 9 GLY HA2 H 1 4.249 0.007 . 1 . . . . 9 Gly HA2 . 25332 1 49 . 1 1 9 9 GLY HA3 H 1 3.833 0.006 . 1 . . . . 9 Gly HA3 . 25332 1 50 . 1 1 10 10 GLY H H 1 8.663 0.024 . 1 . . . . 10 Gly H . 25332 1 51 . 1 1 10 10 GLY HA2 H 1 4.266 0.044 . 1 . . . . 10 Gly HA2 . 25332 1 52 . 1 1 10 10 GLY HA3 H 1 3.839 0.011 . 1 . . . . 10 Gly HA3 . 25332 1 53 . 1 1 11 11 ILE H H 1 8.319 0.001 . 1 . . . . 11 Ile H . 25332 1 54 . 1 1 11 11 ILE HA H 1 3.775 0.004 . 1 . . . . 11 Ile HA . 25332 1 55 . 1 1 11 11 ILE HB H 1 1.273 0.003 . 1 . . . . 11 Ile HB . 25332 1 56 . 1 1 11 11 ILE HG12 H 1 1.490 0.002 . 1 . . . . 11 Ile HG12 . 25332 1 57 . 1 1 11 11 ILE HG13 H 1 0.966 0.001 . 1 . . . . 11 Ile HG13 . 25332 1 58 . 1 1 11 11 ILE HG21 H 1 0.902 0.001 . 1 . . . . 11 Ile HG2 . 25332 1 59 . 1 1 11 11 ILE HG22 H 1 0.902 0.001 . 1 . . . . 11 Ile HG2 . 25332 1 60 . 1 1 11 11 ILE HG23 H 1 0.902 0.001 . 1 . . . . 11 Ile HG2 . 25332 1 61 . 1 1 11 11 ILE HD11 H 1 0.471 0.002 . 1 . . . . 11 Ile HD1 . 25332 1 62 . 1 1 11 11 ILE HD12 H 1 0.471 0.002 . 1 . . . . 11 Ile HD1 . 25332 1 63 . 1 1 11 11 ILE HD13 H 1 0.471 0.002 . 1 . . . . 11 Ile HD1 . 25332 1 64 . 1 1 12 12 GLY H H 1 9.095 0.001 . 1 . . . . 12 Gly H . 25332 1 65 . 1 1 12 12 GLY HA2 H 1 4.318 0.002 . 1 . . . . 12 Gly HA2 . 25332 1 66 . 1 1 12 12 GLY HA3 H 1 3.765 0.012 . 1 . . . . 12 Gly HA3 . 25332 1 67 . 1 1 13 13 TYR H H 1 7.953 0.000 . 1 . . . . 13 Tyr H . 25332 1 68 . 1 1 13 13 TYR HA H 1 4.568 0.001 . 1 . . . . 13 Tyr HA . 25332 1 69 . 1 1 13 13 TYR HB2 H 1 2.823 0.004 . 2 . . . . 13 Tyr HB2 . 25332 1 70 . 1 1 13 13 TYR HB3 H 1 2.823 0.004 . 2 . . . . 13 Tyr HB3 . 25332 1 71 . 1 1 13 13 TYR HD1 H 1 6.861 0.004 . 3 . . . . 13 Tyr HD1 . 25332 1 72 . 1 1 13 13 TYR HD2 H 1 6.861 0.004 . 3 . . . . 13 Tyr HD2 . 25332 1 73 . 1 1 13 13 TYR HE1 H 1 6.462 0.004 . 3 . . . . 13 Tyr HE1 . 25332 1 74 . 1 1 13 13 TYR HE2 H 1 6.462 0.004 . 3 . . . . 13 Tyr HE2 . 25332 1 75 . 1 1 13 13 TYR HH H 1 9.178 0.002 . 1 . . . . 13 Tyr HH . 25332 1 76 . 1 1 14 14 SER H H 1 8.397 0.000 . 1 . . . . 14 Ser H . 25332 1 77 . 1 1 14 14 SER HA H 1 4.676 0.005 . 1 . . . . 14 Ser HA . 25332 1 78 . 1 1 14 14 SER HB2 H 1 3.821 0.002 . 1 . . . . 14 Ser HB2 . 25332 1 79 . 1 1 14 14 SER HB3 H 1 3.585 0.002 . 1 . . . . 14 Ser HB3 . 25332 1 80 . 1 1 15 15 GLY H H 1 5.224 0.003 . 1 . . . . 15 Gly H . 25332 1 81 . 1 1 15 15 GLY HA2 H 1 4.033 0.004 . 1 . . . . 15 Gly HA2 . 25332 1 82 . 1 1 15 15 GLY HA3 H 1 3.703 0.008 . 1 . . . . 15 Gly HA3 . 25332 1 83 . 1 1 16 16 PRO HA H 1 4.456 0.002 . 1 . . . . 16 Pro HA . 25332 1 84 . 1 1 16 16 PRO HB2 H 1 2.315 0.005 . 1 . . . . 16 Pro HB2 . 25332 1 85 . 1 1 16 16 PRO HB3 H 1 1.680 0.006 . 1 . . . . 16 Pro HB3 . 25332 1 86 . 1 1 16 16 PRO HG2 H 1 2.038 0.007 . 2 . . . . 16 Pro HG2 . 25332 1 87 . 1 1 16 16 PRO HG3 H 1 2.038 0.007 . 2 . . . . 16 Pro HG3 . 25332 1 88 . 1 1 16 16 PRO HD2 H 1 3.755 0.004 . 1 . . . . 16 Pro HD2 . 25332 1 89 . 1 1 16 16 PRO HD3 H 1 3.469 0.003 . 1 . . . . 16 Pro HD3 . 25332 1 90 . 1 1 17 17 THR H H 1 8.243 0.000 . 1 . . . . 17 Thr H . 25332 1 91 . 1 1 17 17 THR HA H 1 4.684 0.000 . 1 . . . . 17 Thr HA . 25332 1 92 . 1 1 17 17 THR HB H 1 4.554 0.002 . 1 . . . . 17 Thr HB . 25332 1 93 . 1 1 17 17 THR HG21 H 1 1.322 0.002 . 1 . . . . 17 Thr HG2 . 25332 1 94 . 1 1 17 17 THR HG22 H 1 1.322 0.002 . 1 . . . . 17 Thr HG2 . 25332 1 95 . 1 1 17 17 THR HG23 H 1 1.322 0.002 . 1 . . . . 17 Thr HG2 . 25332 1 96 . 1 1 18 18 VAL H H 1 7.449 0.001 . 1 . . . . 18 Val H . 25332 1 97 . 1 1 18 18 VAL HA H 1 4.065 0.004 . 1 . . . . 18 Val HA . 25332 1 98 . 1 1 18 18 VAL HB H 1 1.999 0.002 . 1 . . . . 18 Val HB . 25332 1 99 . 1 1 18 18 VAL HG11 H 1 0.983 0.002 . 2 . . . . 18 Val HG1 . 25332 1 100 . 1 1 18 18 VAL HG12 H 1 0.983 0.002 . 2 . . . . 18 Val HG1 . 25332 1 101 . 1 1 18 18 VAL HG13 H 1 0.983 0.002 . 2 . . . . 18 Val HG1 . 25332 1 102 . 1 1 18 18 VAL HG21 H 1 0.949 0.001 . 2 . . . . 18 Val HG2 . 25332 1 103 . 1 1 18 18 VAL HG22 H 1 0.949 0.001 . 2 . . . . 18 Val HG2 . 25332 1 104 . 1 1 18 18 VAL HG23 H 1 0.949 0.001 . 2 . . . . 18 Val HG2 . 25332 1 105 . 1 1 19 19 CYS H H 1 8.730 0.001 . 1 . . . . 19 Cys H . 25332 1 106 . 1 1 19 19 CYS HA H 1 4.401 0.008 . 1 . . . . 19 Cys HA . 25332 1 107 . 1 1 19 19 CYS HB2 H 1 3.645 0.003 . 1 . . . . 19 Cys HB2 . 25332 1 108 . 1 1 19 19 CYS HB3 H 1 2.265 0.001 . 1 . . . . 19 Cys HB3 . 25332 1 109 . 1 1 20 20 ALA H H 1 7.503 0.001 . 1 . . . . 20 Ala H . 25332 1 110 . 1 1 20 20 ALA HA H 1 4.371 0.005 . 1 . . . . 20 Ala HA . 25332 1 111 . 1 1 20 20 ALA HB1 H 1 1.339 0.004 . 1 . . . . 20 Ala HB . 25332 1 112 . 1 1 20 20 ALA HB2 H 1 1.339 0.004 . 1 . . . . 20 Ala HB . 25332 1 113 . 1 1 20 20 ALA HB3 H 1 1.339 0.004 . 1 . . . . 20 Ala HB . 25332 1 114 . 1 1 21 21 SER H H 1 8.716 0.002 . 1 . . . . 21 Ser H . 25332 1 115 . 1 1 21 21 SER HA H 1 4.180 0.002 . 1 . . . . 21 Ser HA . 25332 1 116 . 1 1 21 21 SER HB2 H 1 3.832 0.002 . 2 . . . . 21 Ser HB2 . 25332 1 117 . 1 1 21 21 SER HB3 H 1 3.832 0.002 . 2 . . . . 21 Ser HB3 . 25332 1 118 . 1 1 22 22 GLY H H 1 8.902 0.002 . 1 . . . . 22 Gly H . 25332 1 119 . 1 1 22 22 GLY HA2 H 1 4.262 0.005 . 1 . . . . 22 Gly HA2 . 25332 1 120 . 1 1 22 22 GLY HA3 H 1 3.600 0.005 . 1 . . . . 22 Gly HA3 . 25332 1 121 . 1 1 23 23 THR H H 1 8.195 0.001 . 1 . . . . 23 Thr H . 25332 1 122 . 1 1 23 23 THR HA H 1 4.666 0.003 . 1 . . . . 23 Thr HA . 25332 1 123 . 1 1 23 23 THR HB H 1 3.701 0.004 . 1 . . . . 23 Thr HB . 25332 1 124 . 1 1 23 23 THR HG21 H 1 0.274 0.005 . 1 . . . . 23 Thr HG2 . 25332 1 125 . 1 1 23 23 THR HG22 H 1 0.274 0.005 . 1 . . . . 23 Thr HG2 . 25332 1 126 . 1 1 23 23 THR HG23 H 1 0.274 0.005 . 1 . . . . 23 Thr HG2 . 25332 1 127 . 1 1 24 24 THR H H 1 9.378 0.001 . 1 . . . . 24 Thr H . 25332 1 128 . 1 1 24 24 THR HA H 1 4.505 0.005 . 1 . . . . 24 Thr HA . 25332 1 129 . 1 1 24 24 THR HB H 1 4.019 0.006 . 1 . . . . 24 Thr HB . 25332 1 130 . 1 1 24 24 THR HG21 H 1 1.119 0.003 . 1 . . . . 24 Thr HG2 . 25332 1 131 . 1 1 24 24 THR HG22 H 1 1.119 0.003 . 1 . . . . 24 Thr HG2 . 25332 1 132 . 1 1 24 24 THR HG23 H 1 1.119 0.003 . 1 . . . . 24 Thr HG2 . 25332 1 133 . 1 1 25 25 CYS H H 1 8.873 0.001 . 1 . . . . 25 Cys H . 25332 1 134 . 1 1 25 25 CYS HA H 1 4.609 0.005 . 1 . . . . 25 Cys HA . 25332 1 135 . 1 1 25 25 CYS HB2 H 1 3.179 0.002 . 1 . . . . 25 Cys HB2 . 25332 1 136 . 1 1 25 25 CYS HB3 H 1 2.929 0.000 . 1 . . . . 25 Cys HB3 . 25332 1 137 . 1 1 26 26 GLN H H 1 9.026 0.003 . 1 . . . . 26 Gln H . 25332 1 138 . 1 1 26 26 GLN HA H 1 4.583 0.002 . 1 . . . . 26 Gln HA . 25332 1 139 . 1 1 26 26 GLN HB2 H 1 2.070 0.005 . 1 . . . . 26 Gln HB2 . 25332 1 140 . 1 1 26 26 GLN HB3 H 1 1.937 0.003 . 1 . . . . 26 Gln HB3 . 25332 1 141 . 1 1 26 26 GLN HG2 H 1 2.441 0.001 . 1 . . . . 26 Gln HG2 . 25332 1 142 . 1 1 26 26 GLN HG3 H 1 2.246 0.000 . 1 . . . . 26 Gln HG3 . 25332 1 143 . 1 1 26 26 GLN HE21 H 1 7.001 0.002 . 1 . . . . 26 Gln HE21 . 25332 1 144 . 1 1 26 26 GLN HE22 H 1 6.737 0.003 . 1 . . . . 26 Gln HE22 . 25332 1 145 . 1 1 27 27 VAL H H 1 8.679 0.000 . 1 . . . . 27 Val H . 25332 1 146 . 1 1 27 27 VAL HA H 1 4.081 0.003 . 1 . . . . 27 Val HA . 25332 1 147 . 1 1 27 27 VAL HB H 1 1.931 0.004 . 1 . . . . 27 Val HB . 25332 1 148 . 1 1 27 27 VAL HG11 H 1 0.910 0.003 . 2 . . . . 27 Val HG1 . 25332 1 149 . 1 1 27 27 VAL HG12 H 1 0.910 0.003 . 2 . . . . 27 Val HG1 . 25332 1 150 . 1 1 27 27 VAL HG13 H 1 0.910 0.003 . 2 . . . . 27 Val HG1 . 25332 1 151 . 1 1 27 27 VAL HG21 H 1 0.683 0.002 . 2 . . . . 27 Val HG2 . 25332 1 152 . 1 1 27 27 VAL HG22 H 1 0.683 0.002 . 2 . . . . 27 Val HG2 . 25332 1 153 . 1 1 27 27 VAL HG23 H 1 0.683 0.002 . 2 . . . . 27 Val HG2 . 25332 1 154 . 1 1 28 28 LEU H H 1 8.652 0.001 . 1 . . . . 28 Leu H . 25332 1 155 . 1 1 28 28 LEU HA H 1 4.726 0.003 . 1 . . . . 28 Leu HA . 25332 1 156 . 1 1 28 28 LEU HB2 H 1 1.980 0.002 . 1 . . . . 28 Leu HB2 . 25332 1 157 . 1 1 28 28 LEU HB3 H 1 1.939 0.008 . 1 . . . . 28 Leu HB3 . 25332 1 158 . 1 1 28 28 LEU HG H 1 1.822 0.002 . 1 . . . . 28 Leu HG . 25332 1 159 . 1 1 28 28 LEU HD11 H 1 1.055 0.002 . 2 . . . . 28 Leu HD1 . 25332 1 160 . 1 1 28 28 LEU HD12 H 1 1.055 0.002 . 2 . . . . 28 Leu HD1 . 25332 1 161 . 1 1 28 28 LEU HD13 H 1 1.055 0.002 . 2 . . . . 28 Leu HD1 . 25332 1 162 . 1 1 28 28 LEU HD21 H 1 0.941 0.004 . 2 . . . . 28 Leu HD2 . 25332 1 163 . 1 1 28 28 LEU HD22 H 1 0.941 0.004 . 2 . . . . 28 Leu HD2 . 25332 1 164 . 1 1 28 28 LEU HD23 H 1 0.941 0.004 . 2 . . . . 28 Leu HD2 . 25332 1 165 . 1 1 29 29 ASN H H 1 8.628 0.001 . 1 . . . . 29 Asn H . 25332 1 166 . 1 1 29 29 ASN HA H 1 4.916 0.005 . 1 . . . . 29 Asn HA . 25332 1 167 . 1 1 29 29 ASN HB2 H 1 3.218 0.001 . 2 . . . . 29 Asn HB2 . 25332 1 168 . 1 1 29 29 ASN HB3 H 1 3.218 0.001 . 2 . . . . 29 Asn HB3 . 25332 1 169 . 1 1 29 29 ASN HD21 H 1 7.840 0.001 . 1 . . . . 29 Asn HD21 . 25332 1 170 . 1 1 29 29 ASN HD22 H 1 7.040 0.034 . 1 . . . . 29 Asn HD22 . 25332 1 171 . 1 1 30 30 PRO HA H 1 4.208 0.001 . 1 . . . . 30 Pro HA . 25332 1 172 . 1 1 30 30 PRO HB2 H 1 2.260 0.003 . 1 . . . . 30 Pro HB2 . 25332 1 173 . 1 1 30 30 PRO HB3 H 1 1.248 0.008 . 1 . . . . 30 Pro HB3 . 25332 1 174 . 1 1 30 30 PRO HG2 H 1 2.103 0.007 . 2 . . . . 30 Pro HG2 . 25332 1 175 . 1 1 30 30 PRO HG3 H 1 1.911 0.001 . 2 . . . . 30 Pro HG3 . 25332 1 176 . 1 1 30 30 PRO HD2 H 1 3.931 0.016 . 1 . . . . 30 Pro HD2 . 25332 1 177 . 1 1 30 30 PRO HD3 H 1 3.733 0.014 . 1 . . . . 30 Pro HD3 . 25332 1 178 . 1 1 31 31 TYR H H 1 8.703 0.001 . 1 . . . . 31 Tyr H . 25332 1 179 . 1 1 31 31 TYR HA H 1 4.388 0.002 . 1 . . . . 31 Tyr HA . 25332 1 180 . 1 1 31 31 TYR HB2 H 1 3.383 0.004 . 1 . . . . 31 Tyr HB2 . 25332 1 181 . 1 1 31 31 TYR HB3 H 1 2.904 0.002 . 1 . . . . 31 Tyr HB3 . 25332 1 182 . 1 1 31 31 TYR HD1 H 1 7.078 0.003 . 3 . . . . 31 Tyr HD1 . 25332 1 183 . 1 1 31 31 TYR HD2 H 1 7.078 0.003 . 3 . . . . 31 Tyr HD2 . 25332 1 184 . 1 1 31 31 TYR HE1 H 1 6.759 0.002 . 3 . . . . 31 Tyr HE1 . 25332 1 185 . 1 1 31 31 TYR HE2 H 1 6.759 0.002 . 3 . . . . 31 Tyr HE2 . 25332 1 186 . 1 1 32 32 TYR H H 1 7.921 0.001 . 1 . . . . 32 Tyr H . 25332 1 187 . 1 1 32 32 TYR HA H 1 4.600 0.003 . 1 . . . . 32 Tyr HA . 25332 1 188 . 1 1 32 32 TYR HB2 H 1 2.843 0.003 . 1 . . . . 32 Tyr HB2 . 25332 1 189 . 1 1 32 32 TYR HB3 H 1 2.721 0.003 . 1 . . . . 32 Tyr HB3 . 25332 1 190 . 1 1 32 32 TYR HD1 H 1 6.899 0.004 . 3 . . . . 32 Tyr HD1 . 25332 1 191 . 1 1 32 32 TYR HD2 H 1 6.899 0.004 . 3 . . . . 32 Tyr HD2 . 25332 1 192 . 1 1 32 32 TYR HE1 H 1 6.535 0.004 . 3 . . . . 32 Tyr HE1 . 25332 1 193 . 1 1 32 32 TYR HE2 H 1 6.535 0.004 . 3 . . . . 32 Tyr HE2 . 25332 1 194 . 1 1 33 33 SER H H 1 6.668 0.004 . 1 . . . . 33 Ser H . 25332 1 195 . 1 1 33 33 SER HA H 1 5.195 0.005 . 1 . . . . 33 Ser HA . 25332 1 196 . 1 1 33 33 SER HB2 H 1 3.538 0.003 . 1 . . . . 33 Ser HB2 . 25332 1 197 . 1 1 33 33 SER HB3 H 1 2.850 0.003 . 1 . . . . 33 Ser HB3 . 25332 1 198 . 1 1 34 34 GLN H H 1 9.108 0.002 . 1 . . . . 34 Gln H . 25332 1 199 . 1 1 34 34 GLN HA H 1 4.787 0.003 . 1 . . . . 34 Gln HA . 25332 1 200 . 1 1 34 34 GLN HB2 H 1 1.860 0.069 . 1 . . . . 34 Gln HB2 . 25332 1 201 . 1 1 34 34 GLN HB3 H 1 1.567 0.001 . 1 . . . . 34 Gln HB3 . 25332 1 202 . 1 1 34 34 GLN HG2 H 1 2.113 0.001 . 1 . . . . 34 Gln HG2 . 25332 1 203 . 1 1 34 34 GLN HG3 H 1 2.011 0.003 . 1 . . . . 34 Gln HG3 . 25332 1 204 . 1 1 34 34 GLN HE21 H 1 7.852 0.004 . 1 . . . . 34 Gln HE21 . 25332 1 205 . 1 1 34 34 GLN HE22 H 1 6.679 0.002 . 1 . . . . 34 Gln HE22 . 25332 1 206 . 1 1 35 35 CYS H H 1 8.485 0.003 . 1 . . . . 35 Cys H . 25332 1 207 . 1 1 35 35 CYS HA H 1 5.085 0.004 . 1 . . . . 35 Cys HA . 25332 1 208 . 1 1 35 35 CYS HB2 H 1 3.053 0.001 . 2 . . . . 35 Cys HB2 . 25332 1 209 . 1 1 35 35 CYS HB3 H 1 3.053 0.001 . 2 . . . . 35 Cys HB3 . 25332 1 210 . 1 1 36 36 LEU H H 1 9.065 0.004 . 1 . . . . 36 Leu H . 25332 1 211 . 1 1 36 36 LEU HA H 1 4.521 0.002 . 1 . . . . 36 Leu HA . 25332 1 212 . 1 1 36 36 LEU HB2 H 1 1.605 0.001 . 1 . . . . 36 Leu HB2 . 25332 1 213 . 1 1 36 36 LEU HB3 H 1 1.574 0.002 . 1 . . . . 36 Leu HB3 . 25332 1 214 . 1 1 36 36 LEU HG H 1 1.316 0.002 . 1 . . . . 36 Leu HG . 25332 1 215 . 1 1 36 36 LEU HD11 H 1 1.029 0.003 . 2 . . . . 36 Leu HD1 . 25332 1 216 . 1 1 36 36 LEU HD12 H 1 1.029 0.003 . 2 . . . . 36 Leu HD1 . 25332 1 217 . 1 1 36 36 LEU HD13 H 1 1.029 0.003 . 2 . . . . 36 Leu HD1 . 25332 1 218 . 1 1 36 36 LEU HD21 H 1 0.955 0.002 . 2 . . . . 36 Leu HD2 . 25332 1 219 . 1 1 36 36 LEU HD22 H 1 0.955 0.002 . 2 . . . . 36 Leu HD2 . 25332 1 220 . 1 1 36 36 LEU HD23 H 1 0.955 0.002 . 2 . . . . 36 Leu HD2 . 25332 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25332 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 25332 2 2 '2D DQF-COSY' . . . 25332 2 3 '2D 1H-1H NOESY' . . . 25332 2 5 '2D DQF-COSY' . . . 25332 2 6 '2D 1H-1H NOESY' . . . 25332 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 1 $TOPSPIN . . 25332 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 MAN H1 H 1 4.858 . . 1 . . . A 101 MAN H1 . 25332 2 2 . 3 2 1 1 MAN H1 H 1 4.949 . . 1 . . . A 102 MAN H1 . 25332 2 3 . 3 2 1 1 MAN H2 H 1 3.815 . . 1 . . . A 102 MAN H2 . 25332 2 4 . 3 2 1 1 MAN H3 H 1 3.863 . . 1 . . . A 102 MAN H3 . 25332 2 5 . 4 2 1 1 MAN H1 H 1 4.753 . . 1 . . . A 103 MAN H1 . 25332 2 6 . 4 2 1 1 MAN H2 H 1 3.718 . . 1 . . . A 103 MAN H2 . 25332 2 stop_ save_