data_25331 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25331 _Entry.Title ; Solution structure of Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1 and Ser3 ; _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. . 25331 2 Liquen Chen . . . 25331 3 Michael Resch . G. . 25331 4 Mark Davis . F. . 25331 5 Gregg Beckham . T. . 25331 6 Zhongping Tan . . . 25331 7 Michael Crowley . F. . 25331 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' . 25331 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 25331 O-glycosylation . 25331 'carbohydrate-binding module' . 25331 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 25331 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 224 25331 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 . 25331 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25332 'Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1, Ser3, and Ser14' 25331 PDB 1CBH 'C-TERMINAL DOMAIN OF CELLOBIOHYDROLASE I' 25331 PDB 2MWJ 'BMRB Entry Tracking System' 25331 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25331 _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. . 25331 1 2 Liquen Chen . . . 25331 1 3 Michael Resch . G. . 25331 1 4 Mark Davis . F. . 25331 1 5 Gregg Beckham . T. . 25331 1 6 Zhongping Tan . . . 25331 1 7 Michael Crowley . F. . 25331 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25331 _Assembly.ID 1 _Assembly.Name 'Family 1 Carbohydrate-Binding Module from Trichoderma reesei Cel7A with O-mannose residues at Thr1 and Ser3' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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_2M 1 $CBM_2M A . yes native no no . . . 25331 1 2 'SUGAR (ALPHA-D-MANNOSE)_1' 2 $entity_MAN B . yes native no no . . . 25331 1 3 'SUGAR (ALPHA-D-MANNOSE)_2' 2 $entity_MAN C . yes native no no . . . 25331 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CBM_2M _Entity.Sf_category entity _Entity.Sf_framecode CBM_2M _Entity.Entry_ID 25331 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CBM_2M _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 MAN _Entity.Nonpolymer_comp_label $chem_comp_MAN _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 . . . . 25331 1 2 no BMRB 196 . cellobiohydrolase . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25331 1 3 no BMRB 25332 . CBM_3M . . . . . 100.00 36 100.00 100.00 2.24e-15 . . . . 25331 1 4 no BMRB 4057 . "cellulose-binding domain" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25331 1 5 no BMRB 4058 . "cellulose-binding domain of Cellobiohydrolase I" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25331 1 6 no BMRB 4059 . "cellulose-binding domain" . . . . . 100.00 36 97.22 97.22 1.91e-14 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . . . . 25331 1 15 no EMBL CAA49596 . "cellulose 1,4-beta-cellobiosidase [Trichoderma koningii]" . . . . . 100.00 513 100.00 100.00 1.74e-14 . . . . 25331 1 16 no GB AAG15502 . "CBDCBHI-cohesin hybrid, partial [synthetic construct]" . . . . . 100.00 210 100.00 100.00 4.53e-16 . . . . 25331 1 17 no GB AAP57751 . "Cip1 [Trichoderma reesei]" . . . . . 100.00 316 97.22 100.00 6.62e-15 . . . . 25331 1 18 no GB AAQ76092 . "cellobiohydrolase I [Trichoderma viride]" . . . . . 100.00 514 100.00 100.00 1.98e-14 . . . . 25331 1 19 no GB AEP40512 . "chimeric cellulase FnCel5A-TrCBM1-1 [synthetic construct]" . . . . . 100.00 385 100.00 100.00 1.45e-18 . . . . 25331 1 20 no GB AFP58843 . "cellobiohydrolase I, partial [Trichoderma koningii]" . . . . . 100.00 497 97.22 100.00 5.15e-14 . . . . 25331 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 . . . . 25331 1 22 no PRF 1003195A . "cellobiohydrolase,beta glucan" . . . . . 91.67 490 96.97 96.97 9.03e-12 . . . . 25331 1 23 no REF XP_006961566 . "carbohydrate-binding module family 1 [Trichoderma reesei QM6a]" . . . . . 100.00 316 97.22 100.00 6.62e-15 . . . . 25331 1 24 no REF XP_006969224 . "glycoside hydrolase family 7 [Trichoderma reesei QM6a]" . . . . . 100.00 514 100.00 100.00 1.85e-14 . . . . 25331 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 . . . . 25331 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 . . . . 25331 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 . 25331 1 2 2 GLN . 25331 1 3 3 SER . 25331 1 4 4 HIS . 25331 1 5 5 TYR . 25331 1 6 6 GLY . 25331 1 7 7 GLN . 25331 1 8 8 CYS . 25331 1 9 9 GLY . 25331 1 10 10 GLY . 25331 1 11 11 ILE . 25331 1 12 12 GLY . 25331 1 13 13 TYR . 25331 1 14 14 SER . 25331 1 15 15 GLY . 25331 1 16 16 PRO . 25331 1 17 17 THR . 25331 1 18 18 VAL . 25331 1 19 19 CYS . 25331 1 20 20 ALA . 25331 1 21 21 SER . 25331 1 22 22 GLY . 25331 1 23 23 THR . 25331 1 24 24 THR . 25331 1 25 25 CYS . 25331 1 26 26 GLN . 25331 1 27 27 VAL . 25331 1 28 28 LEU . 25331 1 29 29 ASN . 25331 1 30 30 PRO . 25331 1 31 31 TYR . 25331 1 32 32 TYR . 25331 1 33 33 SER . 25331 1 34 34 GLN . 25331 1 35 35 CYS . 25331 1 36 36 LEU . 25331 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 25331 1 . GLN 2 2 25331 1 . SER 3 3 25331 1 . HIS 4 4 25331 1 . TYR 5 5 25331 1 . GLY 6 6 25331 1 . GLN 7 7 25331 1 . CYS 8 8 25331 1 . GLY 9 9 25331 1 . GLY 10 10 25331 1 . ILE 11 11 25331 1 . GLY 12 12 25331 1 . TYR 13 13 25331 1 . SER 14 14 25331 1 . GLY 15 15 25331 1 . PRO 16 16 25331 1 . THR 17 17 25331 1 . VAL 18 18 25331 1 . CYS 19 19 25331 1 . ALA 20 20 25331 1 . SER 21 21 25331 1 . GLY 22 22 25331 1 . THR 23 23 25331 1 . THR 24 24 25331 1 . CYS 25 25 25331 1 . GLN 26 26 25331 1 . VAL 27 27 25331 1 . LEU 28 28 25331 1 . ASN 29 29 25331 1 . PRO 30 30 25331 1 . TYR 31 31 25331 1 . TYR 32 32 25331 1 . SER 33 33 25331 1 . GLN 34 34 25331 1 . CYS 35 35 25331 1 . LEU 36 36 25331 1 stop_ save_ save_entity_MAN _Entity.Sf_category entity _Entity.Sf_framecode entity_MAN _Entity.Entry_ID 25331 _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 25331 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 25331 2 MAN 'Three letter code' 25331 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 25331 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 25331 _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_2M . 51453 organism . 'Trichoderma reesei' ascomycetes . . Eukaryota Fungi Trichoderma reesei . . . . . . . . . . . . . 25331 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 25331 _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_2M . 'chemical synthesis' . . . . . . . . . . . . . . . . 25331 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 25331 _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 25331 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 25331 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 25331 MAN OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 25331 MAN OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 25331 MAN OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 25331 MAN WQZGKKKJIJFFOK-PQMKYFCFSA-N InChIKey InChI 1.03 25331 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 25331 MAN alpha-D-mannopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 25331 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 . 25331 MAN C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 101.239 . -29.305 . 24.564 . -0.878 0.091 -1.588 2 . 25331 MAN C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 102.016 . -28.461 . 23.551 . 0.535 -0.467 -1.391 3 . 25331 MAN C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 101.699 . -28.940 . 22.129 . 1.126 0.134 -0.111 4 . 25331 MAN C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 100.197 . -28.798 . 21.881 . 0.160 -0.117 1.048 5 . 25331 MAN C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 99.829 . -29.254 . 20.463 . 0.757 0.448 2.339 6 . 25331 MAN O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 99.000 . -28.349 . 24.713 . -1.735 -1.558 -0.046 7 . 25331 MAN O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 101.809 . -30.606 . 24.635 . -0.808 1.494 -1.845 8 . 25331 MAN O3 O3 O3 O3 . O . . N 0 . . . 1 no yes . . . . 103.406 . -28.578 . 23.812 . 1.350 -0.113 -2.511 9 . 25331 MAN O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 102.419 . -28.180 . 21.167 . 2.384 -0.482 0.170 10 . 25331 MAN O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 99.454 . -29.636 . 22.812 . -1.087 0.520 0.784 11 . 25331 MAN O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 98.821 . -28.437 . 19.876 . -0.142 0.211 3.423 12 . 25331 MAN H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 99.408 . -30.340 . 24.750 . -2.707 0.216 -0.457 13 . 25331 MAN H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 101.314 . -28.790 . 25.550 . -1.354 -0.410 -2.430 14 . 25331 MAN H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 101.716 . -27.391 . 23.643 . 0.491 -1.552 -1.300 15 . 25331 MAN H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 102.004 . -30.007 . 22.028 . 1.267 1.207 -0.244 16 . 25331 MAN H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 99.938 . -27.722 . 22.018 . 0.002 -1.189 1.162 17 . 25331 MAN H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 100.731 . -29.309 . 19.811 . 0.915 1.521 2.226 18 . 25331 MAN H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 99.533 . -30.329 . 20.450 . 1.710 -0.039 2.543 19 . 25331 MAN HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 98.076 . -28.416 . 24.502 . -2.260 -1.672 0.757 20 . 25331 MAN HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 102.732 . -30.538 . 24.845 . -1.717 1.804 -1.955 21 . 25331 MAN HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 103.888 . -28.054 . 23.183 . 0.934 -0.501 -3.293 22 . 25331 MAN HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 102.222 . -28.476 . 20.286 . 2.958 -0.305 -0.587 23 . 25331 MAN HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 98.593 . -28.719 . 18.998 . 0.270 0.582 4.215 24 . 25331 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 . 25331 MAN 2 . SING C1 O1 no N 2 . 25331 MAN 3 . SING C1 O5 no N 3 . 25331 MAN 4 . SING C1 H1 no N 4 . 25331 MAN 5 . SING C2 C3 no N 5 . 25331 MAN 6 . SING C2 O2 no N 6 . 25331 MAN 7 . SING C2 H2 no N 7 . 25331 MAN 8 . SING C3 C4 no N 8 . 25331 MAN 9 . SING C3 O3 no N 9 . 25331 MAN 10 . SING C3 H3 no N 10 . 25331 MAN 11 . SING C4 C5 no N 11 . 25331 MAN 12 . SING C4 O4 no N 12 . 25331 MAN 13 . SING C4 H4 no N 13 . 25331 MAN 14 . SING C5 C6 no N 14 . 25331 MAN 15 . SING C5 O5 no N 15 . 25331 MAN 16 . SING C5 H5 no N 16 . 25331 MAN 17 . SING C6 O6 no N 17 . 25331 MAN 18 . SING C6 H61 no N 18 . 25331 MAN 19 . SING C6 H62 no N 19 . 25331 MAN 20 . SING O1 HO1 no N 20 . 25331 MAN 21 . SING O2 HO2 no N 21 . 25331 MAN 22 . SING O3 HO3 no N 22 . 25331 MAN 23 . SING O4 HO4 no N 23 . 25331 MAN 24 . SING O6 HO6 no N 24 . 25331 MAN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25331 _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_2M 'natural abundance' . . 1 $CBM_2M . . 1.7 . . mg . . . . 25331 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25331 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25331 1 4 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 25331 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25331 _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_2M 'natural abundance' . . 1 $CBM_2M . . 1.7 . . mg . . . . 25331 2 2 D2O 'natural abundance' . . . . . . 100 . . % . . . . 25331 2 3 NaCl 'natural abundance' . . . . . . 30 . . mM . . . . 25331 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 25331 _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 25331 1 pH 5 . pH 25331 1 pressure 1 . atm 25331 1 temperature 300 . K 25331 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 25331 _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 25331 2 pH 5 . pH 25331 2 pressure 1 . bar 25331 2 temperature 288 . K 25331 2 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25331 _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' . . 25331 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25331 1 collection 25331 1 'data analysis' 25331 1 'peak picking' 25331 1 processing 25331 1 stop_ save_ save_XPLOR-NIH _Software.Sf_category software _Software.Sf_framecode XPLOR-NIH _Software.Entry_ID 25331 _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' . . 25331 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25331 2 'structure solution' 25331 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 25331 _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 25331 _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' . . 25331 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 25331 _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 . . . . . . . . . . . . . . . . 25331 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25331 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25331 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25331 1 5 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25331 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25331 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 25331 _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' . . . . . . . . 25331 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 25331 _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' . . . 25331 1 2 '2D DQF-COSY' . . . 25331 1 3 '2D 1H-1H NOESY' . . . 25331 1 5 '2D DQF-COSY' . . . 25331 1 6 '2D 1H-1H NOESY' . . . 25331 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 . . 25331 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 . 2 2 1 1 MAN H1 H 1 4.879 . . 1 . . . A 101 MAN H1 . 25331 1 2 . 3 2 1 1 MAN H1 H 1 4.942 . . 1 . . . A 102 MAN H1 . 25331 1 3 . 3 2 1 1 MAN H2 H 1 3.814 . . 1 . . . A 102 MAN H2 . 25331 1 4 . 3 2 1 1 MAN H3 H 1 3.725 . . 1 . . . A 102 MAN H3 . 25331 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 25331 _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' . . . 25331 2 2 '2D DQF-COSY' . . . 25331 2 3 '2D 1H-1H NOESY' . . . 25331 2 5 '2D DQF-COSY' . . . 25331 2 6 '2D 1H-1H NOESY' . . . 25331 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 . . 25331 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 . 1 1 1 1 THR HA H 1 4.568 0.006 . 1 . . . . 1 Thr HA . 25331 2 2 . 1 1 1 1 THR HB H 1 4.148 0.001 . 1 . . . . 1 Thr HB . 25331 2 3 . 1 1 1 1 THR HG21 H 1 1.301 0.004 . 1 . . . . 1 Thr HG2 . 25331 2 4 . 1 1 1 1 THR HG22 H 1 1.301 0.004 . 1 . . . . 1 Thr HG2 . 25331 2 5 . 1 1 1 1 THR HG23 H 1 1.301 0.004 . 1 . . . . 1 Thr HG2 . 25331 2 6 . 1 1 2 2 GLN H H 1 9.373 0.001 . 1 . . . . 2 Gln H . 25331 2 7 . 1 1 2 2 GLN HA H 1 4.920 0.003 . 1 . . . . 2 Gln HA . 25331 2 8 . 1 1 2 2 GLN HB2 H 1 1.775 0.006 . 1 . . . . 2 Gln HB2 . 25331 2 9 . 1 1 2 2 GLN HB3 H 1 1.568 0.004 . 1 . . . . 2 Gln HB3 . 25331 2 10 . 1 1 2 2 GLN HG2 H 1 2.791 0.006 . 1 . . . . 2 Gln HG2 . 25331 2 11 . 1 1 2 2 GLN HG3 H 1 2.319 0.007 . 1 . . . . 2 Gln HG3 . 25331 2 12 . 1 1 2 2 GLN HE21 H 1 8.831 0.009 . 1 . . . . 2 Gln HE21 . 25331 2 13 . 1 1 2 2 GLN HE22 H 1 7.291 0.000 . 1 . . . . 2 Gln HE22 . 25331 2 14 . 1 1 3 3 SER H H 1 9.227 0.004 . 1 . . . . 3 Ser H . 25331 2 15 . 1 1 3 3 SER HA H 1 4.466 0.005 . 1 . . . . 3 Ser HA . 25331 2 16 . 1 1 3 3 SER HB2 H 1 4.169 0.005 . 1 . . . . 3 Ser HB2 . 25331 2 17 . 1 1 3 3 SER HB3 H 1 3.868 0.006 . 1 . . . . 3 Ser HB3 . 25331 2 18 . 1 1 4 4 HIS H H 1 8.924 0.042 . 1 . . . . 4 His H . 25331 2 19 . 1 1 4 4 HIS HA H 1 3.959 0.003 . 1 . . . . 4 His HA . 25331 2 20 . 1 1 4 4 HIS HB2 H 1 3.096 0.011 . 1 . . . . 4 His HB2 . 25331 2 21 . 1 1 4 4 HIS HB3 H 1 2.882 0.008 . 1 . . . . 4 His HB3 . 25331 2 22 . 1 1 4 4 HIS HD2 H 1 6.741 0.011 . 1 . . . . 4 His HD2 . 25331 2 23 . 1 1 4 4 HIS HE1 H 1 8.507 0.002 . 1 . . . . 4 His HE1 . 25331 2 24 . 1 1 5 5 TYR H H 1 9.460 0.005 . 1 . . . . 5 Tyr H . 25331 2 25 . 1 1 5 5 TYR HA H 1 4.026 0.005 . 1 . . . . 5 Tyr HA . 25331 2 26 . 1 1 5 5 TYR HB2 H 1 3.524 0.006 . 1 . . . . 5 Tyr HB2 . 25331 2 27 . 1 1 5 5 TYR HB3 H 1 3.114 0.006 . 1 . . . . 5 Tyr HB3 . 25331 2 28 . 1 1 5 5 TYR HD1 H 1 6.790 0.006 . 3 . . . . 5 Tyr HD1 . 25331 2 29 . 1 1 5 5 TYR HD2 H 1 6.790 0.006 . 3 . . . . 5 Tyr HD2 . 25331 2 30 . 1 1 5 5 TYR HE1 H 1 6.425 0.004 . 3 . . . . 5 Tyr HE1 . 25331 2 31 . 1 1 5 5 TYR HE2 H 1 6.425 0.004 . 3 . . . . 5 Tyr HE2 . 25331 2 32 . 1 1 6 6 GLY H H 1 8.767 0.002 . 1 . . . . 6 Gly H . 25331 2 33 . 1 1 6 6 GLY HA2 H 1 4.410 0.002 . 1 . . . . 6 Gly HA2 . 25331 2 34 . 1 1 6 6 GLY HA3 H 1 3.320 0.003 . 1 . . . . 6 Gly HA3 . 25331 2 35 . 1 1 7 7 GLN H H 1 8.649 0.021 . 1 . . . . 7 Gln H . 25331 2 36 . 1 1 7 7 GLN HA H 1 4.317 0.004 . 1 . . . . 7 Gln HA . 25331 2 37 . 1 1 7 7 GLN HB2 H 1 2.086 0.052 . 1 . . . . 7 Gln HB2 . 25331 2 38 . 1 1 7 7 GLN HB3 H 1 1.608 0.001 . 1 . . . . 7 Gln HB3 . 25331 2 39 . 1 1 7 7 GLN HG2 H 1 2.298 0.002 . 1 . . . . 7 Gln HG2 . 25331 2 40 . 1 1 7 7 GLN HG3 H 1 1.012 0.001 . 1 . . . . 7 Gln HG3 . 25331 2 41 . 1 1 7 7 GLN HE21 H 1 7.279 0.002 . 1 . . . . 7 Gln HE21 . 25331 2 42 . 1 1 7 7 GLN HE22 H 1 6.993 0.002 . 1 . . . . 7 Gln HE22 . 25331 2 43 . 1 1 8 8 CYS H H 1 8.008 0.001 . 1 . . . . 8 Cys H . 25331 2 44 . 1 1 8 8 CYS HA H 1 5.243 0.017 . 1 . . . . 8 Cys HA . 25331 2 45 . 1 1 8 8 CYS HB2 H 1 3.514 0.012 . 1 . . . . 8 Cys HB2 . 25331 2 46 . 1 1 8 8 CYS HB3 H 1 2.782 0.003 . 1 . . . . 8 Cys HB3 . 25331 2 47 . 1 1 9 9 GLY H H 1 6.666 0.001 . 1 . . . . 9 Gly H . 25331 2 48 . 1 1 9 9 GLY HA2 H 1 4.229 0.007 . 1 . . . . 9 Gly HA2 . 25331 2 49 . 1 1 9 9 GLY HA3 H 1 3.828 0.007 . 1 . . . . 9 Gly HA3 . 25331 2 50 . 1 1 10 10 GLY H H 1 8.661 0.025 . 1 . . . . 10 Gly H . 25331 2 51 . 1 1 10 10 GLY HA2 H 1 4.259 0.051 . 1 . . . . 10 Gly HA2 . 25331 2 52 . 1 1 10 10 GLY HA3 H 1 3.837 0.004 . 1 . . . . 10 Gly HA3 . 25331 2 53 . 1 1 11 11 ILE H H 1 8.323 0.019 . 1 . . . . 11 Ile H . 25331 2 54 . 1 1 11 11 ILE HA H 1 3.782 0.001 . 1 . . . . 11 Ile HA . 25331 2 55 . 1 1 11 11 ILE HB H 1 1.277 0.005 . 1 . . . . 11 Ile HB . 25331 2 56 . 1 1 11 11 ILE HG12 H 1 1.494 0.005 . 1 . . . . 11 Ile HG12 . 25331 2 57 . 1 1 11 11 ILE HG13 H 1 0.966 0.008 . 1 . . . . 11 Ile HG13 . 25331 2 58 . 1 1 11 11 ILE HG21 H 1 0.900 0.003 . 1 . . . . 11 Ile HG2 . 25331 2 59 . 1 1 11 11 ILE HG22 H 1 0.900 0.003 . 1 . . . . 11 Ile HG2 . 25331 2 60 . 1 1 11 11 ILE HG23 H 1 0.900 0.003 . 1 . . . . 11 Ile HG2 . 25331 2 61 . 1 1 11 11 ILE HD11 H 1 0.475 0.003 . 1 . . . . 11 Ile HD1 . 25331 2 62 . 1 1 11 11 ILE HD12 H 1 0.475 0.003 . 1 . . . . 11 Ile HD1 . 25331 2 63 . 1 1 11 11 ILE HD13 H 1 0.475 0.003 . 1 . . . . 11 Ile HD1 . 25331 2 64 . 1 1 12 12 GLY H H 1 9.099 0.007 . 1 . . . . 12 Gly H . 25331 2 65 . 1 1 12 12 GLY HA2 H 1 4.313 0.005 . 1 . . . . 12 Gly HA2 . 25331 2 66 . 1 1 12 12 GLY HA3 H 1 3.734 0.004 . 1 . . . . 12 Gly HA3 . 25331 2 67 . 1 1 13 13 TYR H H 1 7.947 0.010 . 1 . . . . 13 Tyr H . 25331 2 68 . 1 1 13 13 TYR HA H 1 4.578 0.002 . 1 . . . . 13 Tyr HA . 25331 2 69 . 1 1 13 13 TYR HB2 H 1 2.825 0.001 . 2 . . . . 13 Tyr HB2 . 25331 2 70 . 1 1 13 13 TYR HB3 H 1 2.825 0.001 . 2 . . . . 13 Tyr HB3 . 25331 2 71 . 1 1 13 13 TYR HD1 H 1 6.859 0.001 . 3 . . . . 13 Tyr HD1 . 25331 2 72 . 1 1 13 13 TYR HD2 H 1 6.859 0.001 . 3 . . . . 13 Tyr HD2 . 25331 2 73 . 1 1 13 13 TYR HE1 H 1 6.456 0.004 . 3 . . . . 13 Tyr HE1 . 25331 2 74 . 1 1 13 13 TYR HE2 H 1 6.456 0.004 . 3 . . . . 13 Tyr HE2 . 25331 2 75 . 1 1 13 13 TYR HH H 1 9.206 0.047 . 1 . . . . 13 Tyr HH . 25331 2 76 . 1 1 14 14 SER H H 1 8.329 0.006 . 1 . . . . 14 Ser H . 25331 2 77 . 1 1 14 14 SER HA H 1 4.481 0.006 . 1 . . . . 14 Ser HA . 25331 2 78 . 1 1 14 14 SER HB2 H 1 3.746 0.005 . 1 . . . . 14 Ser HB2 . 25331 2 79 . 1 1 14 14 SER HB3 H 1 3.605 0.006 . 1 . . . . 14 Ser HB3 . 25331 2 80 . 1 1 15 15 GLY H H 1 5.318 0.002 . 1 . . . . 15 Gly H . 25331 2 81 . 1 1 15 15 GLY HA2 H 1 4.003 0.003 . 1 . . . . 15 Gly HA2 . 25331 2 82 . 1 1 15 15 GLY HA3 H 1 3.743 0.001 . 1 . . . . 15 Gly HA3 . 25331 2 83 . 1 1 16 16 PRO HA H 1 4.458 0.002 . 1 . . . . 16 Pro HA . 25331 2 84 . 1 1 16 16 PRO HB2 H 1 2.316 0.003 . 1 . . . . 16 Pro HB2 . 25331 2 85 . 1 1 16 16 PRO HB3 H 1 1.678 0.004 . 1 . . . . 16 Pro HB3 . 25331 2 86 . 1 1 16 16 PRO HG2 H 1 2.044 0.002 . 2 . . . . 16 Pro HG2 . 25331 2 87 . 1 1 16 16 PRO HG3 H 1 2.044 0.002 . 2 . . . . 16 Pro HG3 . 25331 2 88 . 1 1 16 16 PRO HD2 H 1 3.468 0.004 . 1 . . . . 16 Pro HD2 . 25331 2 89 . 1 1 16 16 PRO HD3 H 1 3.754 0.003 . 1 . . . . 16 Pro HD3 . 25331 2 90 . 1 1 17 17 THR H H 1 8.242 0.003 . 1 . . . . 17 Thr H . 25331 2 91 . 1 1 17 17 THR HA H 1 4.681 0.005 . 1 . . . . 17 Thr HA . 25331 2 92 . 1 1 17 17 THR HB H 1 4.554 0.003 . 1 . . . . 17 Thr HB . 25331 2 93 . 1 1 17 17 THR HG21 H 1 1.319 0.004 . 1 . . . . 17 Thr HG2 . 25331 2 94 . 1 1 17 17 THR HG22 H 1 1.319 0.004 . 1 . . . . 17 Thr HG2 . 25331 2 95 . 1 1 17 17 THR HG23 H 1 1.319 0.004 . 1 . . . . 17 Thr HG2 . 25331 2 96 . 1 1 18 18 VAL H H 1 7.447 0.004 . 1 . . . . 18 Val H . 25331 2 97 . 1 1 18 18 VAL HA H 1 4.059 0.006 . 1 . . . . 18 Val HA . 25331 2 98 . 1 1 18 18 VAL HB H 1 1.996 0.007 . 1 . . . . 18 Val HB . 25331 2 99 . 1 1 18 18 VAL HG11 H 1 0.949 0.004 . 2 . . . . 18 Val HG1 . 25331 2 100 . 1 1 18 18 VAL HG12 H 1 0.949 0.004 . 2 . . . . 18 Val HG1 . 25331 2 101 . 1 1 18 18 VAL HG13 H 1 0.949 0.004 . 2 . . . . 18 Val HG1 . 25331 2 102 . 1 1 18 18 VAL HG21 H 1 0.979 0.002 . 2 . . . . 18 Val HG2 . 25331 2 103 . 1 1 18 18 VAL HG22 H 1 0.979 0.002 . 2 . . . . 18 Val HG2 . 25331 2 104 . 1 1 18 18 VAL HG23 H 1 0.979 0.002 . 2 . . . . 18 Val HG2 . 25331 2 105 . 1 1 19 19 CYS H H 1 8.732 0.003 . 1 . . . . 19 Cys H . 25331 2 106 . 1 1 19 19 CYS HA H 1 4.397 0.005 . 1 . . . . 19 Cys HA . 25331 2 107 . 1 1 19 19 CYS HB2 H 1 3.642 0.004 . 1 . . . . 19 Cys HB2 . 25331 2 108 . 1 1 19 19 CYS HB3 H 1 2.261 0.004 . 1 . . . . 19 Cys HB3 . 25331 2 109 . 1 1 20 20 ALA H H 1 7.505 0.002 . 1 . . . . 20 Ala H . 25331 2 110 . 1 1 20 20 ALA HA H 1 4.371 0.002 . 1 . . . . 20 Ala HA . 25331 2 111 . 1 1 20 20 ALA HB1 H 1 1.333 0.002 . 1 . . . . 20 Ala HB . 25331 2 112 . 1 1 20 20 ALA HB2 H 1 1.333 0.002 . 1 . . . . 20 Ala HB . 25331 2 113 . 1 1 20 20 ALA HB3 H 1 1.333 0.002 . 1 . . . . 20 Ala HB . 25331 2 114 . 1 1 21 21 SER H H 1 8.714 0.001 . 1 . . . . 21 Ser H . 25331 2 115 . 1 1 21 21 SER HA H 1 4.179 0.001 . 1 . . . . 21 Ser HA . 25331 2 116 . 1 1 21 21 SER HB2 H 1 3.832 0.002 . 2 . . . . 21 Ser HB2 . 25331 2 117 . 1 1 21 21 SER HB3 H 1 3.832 0.002 . 2 . . . . 21 Ser HB3 . 25331 2 118 . 1 1 22 22 GLY H H 1 8.903 0.005 . 1 . . . . 22 Gly H . 25331 2 119 . 1 1 22 22 GLY HA2 H 1 4.257 0.004 . 1 . . . . 22 Gly HA2 . 25331 2 120 . 1 1 22 22 GLY HA3 H 1 3.598 0.005 . 1 . . . . 22 Gly HA3 . 25331 2 121 . 1 1 23 23 THR H H 1 8.192 0.002 . 1 . . . . 23 Thr H . 25331 2 122 . 1 1 23 23 THR HA H 1 4.665 0.005 . 1 . . . . 23 Thr HA . 25331 2 123 . 1 1 23 23 THR HB H 1 3.699 0.004 . 1 . . . . 23 Thr HB . 25331 2 124 . 1 1 23 23 THR HG21 H 1 0.272 0.005 . 1 . . . . 23 Thr HG2 . 25331 2 125 . 1 1 23 23 THR HG22 H 1 0.272 0.005 . 1 . . . . 23 Thr HG2 . 25331 2 126 . 1 1 23 23 THR HG23 H 1 0.272 0.005 . 1 . . . . 23 Thr HG2 . 25331 2 127 . 1 1 24 24 THR H H 1 9.375 0.003 . 1 . . . . 24 Thr H . 25331 2 128 . 1 1 24 24 THR HA H 1 4.498 0.004 . 1 . . . . 24 Thr HA . 25331 2 129 . 1 1 24 24 THR HB H 1 4.015 0.003 . 1 . . . . 24 Thr HB . 25331 2 130 . 1 1 24 24 THR HG21 H 1 1.111 0.004 . 1 . . . . 24 Thr HG2 . 25331 2 131 . 1 1 24 24 THR HG22 H 1 1.111 0.004 . 1 . . . . 24 Thr HG2 . 25331 2 132 . 1 1 24 24 THR HG23 H 1 1.111 0.004 . 1 . . . . 24 Thr HG2 . 25331 2 133 . 1 1 25 25 CYS H H 1 8.874 0.005 . 1 . . . . 25 Cys H . 25331 2 134 . 1 1 25 25 CYS HA H 1 4.605 0.005 . 1 . . . . 25 Cys HA . 25331 2 135 . 1 1 25 25 CYS HB2 H 1 3.174 0.005 . 1 . . . . 25 Cys HB2 . 25331 2 136 . 1 1 25 25 CYS HB3 H 1 2.924 0.006 . 1 . . . . 25 Cys HB3 . 25331 2 137 . 1 1 26 26 GLN H H 1 9.021 0.002 . 1 . . . . 26 Gln H . 25331 2 138 . 1 1 26 26 GLN HA H 1 4.575 0.004 . 1 . . . . 26 Gln HA . 25331 2 139 . 1 1 26 26 GLN HB2 H 1 2.055 0.010 . 1 . . . . 26 Gln HB2 . 25331 2 140 . 1 1 26 26 GLN HB3 H 1 1.926 0.010 . 1 . . . . 26 Gln HB3 . 25331 2 141 . 1 1 26 26 GLN HG2 H 1 2.439 0.008 . 1 . . . . 26 Gln HG2 . 25331 2 142 . 1 1 26 26 GLN HG3 H 1 2.243 0.003 . 1 . . . . 26 Gln HG3 . 25331 2 143 . 1 1 26 26 GLN HE21 H 1 6.998 0.001 . 1 . . . . 26 Gln HE21 . 25331 2 144 . 1 1 26 26 GLN HE22 H 1 6.733 0.002 . 1 . . . . 26 Gln HE22 . 25331 2 145 . 1 1 27 27 VAL H H 1 8.681 0.005 . 1 . . . . 27 Val H . 25331 2 146 . 1 1 27 27 VAL HA H 1 4.074 0.005 . 1 . . . . 27 Val HA . 25331 2 147 . 1 1 27 27 VAL HB H 1 1.926 0.004 . 1 . . . . 27 Val HB . 25331 2 148 . 1 1 27 27 VAL HG11 H 1 0.906 0.008 . 2 . . . . 27 Val HG1 . 25331 2 149 . 1 1 27 27 VAL HG12 H 1 0.906 0.008 . 2 . . . . 27 Val HG1 . 25331 2 150 . 1 1 27 27 VAL HG13 H 1 0.906 0.008 . 2 . . . . 27 Val HG1 . 25331 2 151 . 1 1 27 27 VAL HG21 H 1 0.680 0.004 . 2 . . . . 27 Val HG2 . 25331 2 152 . 1 1 27 27 VAL HG22 H 1 0.680 0.004 . 2 . . . . 27 Val HG2 . 25331 2 153 . 1 1 27 27 VAL HG23 H 1 0.680 0.004 . 2 . . . . 27 Val HG2 . 25331 2 154 . 1 1 28 28 LEU H H 1 8.655 0.003 . 1 . . . . 28 Leu H . 25331 2 155 . 1 1 28 28 LEU HA H 1 4.719 0.004 . 1 . . . . 28 Leu HA . 25331 2 156 . 1 1 28 28 LEU HB2 H 1 1.937 0.007 . 1 . . . . 28 Leu HB2 . 25331 2 157 . 1 1 28 28 LEU HB3 H 1 1.992 0.009 . 1 . . . . 28 Leu HB3 . 25331 2 158 . 1 1 28 28 LEU HG H 1 1.818 0.003 . 1 . . . . 28 Leu HG . 25331 2 159 . 1 1 28 28 LEU HD11 H 1 1.055 0.003 . 2 . . . . 28 Leu HD1 . 25331 2 160 . 1 1 28 28 LEU HD12 H 1 1.055 0.003 . 2 . . . . 28 Leu HD1 . 25331 2 161 . 1 1 28 28 LEU HD13 H 1 1.055 0.003 . 2 . . . . 28 Leu HD1 . 25331 2 162 . 1 1 28 28 LEU HD21 H 1 0.935 0.004 . 2 . . . . 28 Leu HD2 . 25331 2 163 . 1 1 28 28 LEU HD22 H 1 0.935 0.004 . 2 . . . . 28 Leu HD2 . 25331 2 164 . 1 1 28 28 LEU HD23 H 1 0.935 0.004 . 2 . . . . 28 Leu HD2 . 25331 2 165 . 1 1 29 29 ASN H H 1 8.626 0.002 . 1 . . . . 29 Asn H . 25331 2 166 . 1 1 29 29 ASN HA H 1 4.911 0.002 . 1 . . . . 29 Asn HA . 25331 2 167 . 1 1 29 29 ASN HB2 H 1 3.209 0.004 . 2 . . . . 29 Asn HB2 . 25331 2 168 . 1 1 29 29 ASN HB3 H 1 3.209 0.004 . 2 . . . . 29 Asn HB3 . 25331 2 169 . 1 1 29 29 ASN HD21 H 1 7.826 0.001 . 1 . . . . 29 Asn HD21 . 25331 2 170 . 1 1 29 29 ASN HD22 H 1 7.067 0.000 . 1 . . . . 29 Asn HD22 . 25331 2 171 . 1 1 30 30 PRO HA H 1 4.208 0.007 . 1 . . . . 30 Pro HA . 25331 2 172 . 1 1 30 30 PRO HB2 H 1 2.254 0.001 . 1 . . . . 30 Pro HB2 . 25331 2 173 . 1 1 30 30 PRO HB3 H 1 1.245 0.002 . 1 . . . . 30 Pro HB3 . 25331 2 174 . 1 1 30 30 PRO HG2 H 1 2.104 0.012 . 2 . . . . 30 Pro HG2 . 25331 2 175 . 1 1 30 30 PRO HG3 H 1 2.104 0.012 . 2 . . . . 30 Pro HG3 . 25331 2 176 . 1 1 30 30 PRO HD2 H 1 3.918 0.000 . 1 . . . . 30 Pro HD2 . 25331 2 177 . 1 1 30 30 PRO HD3 H 1 3.726 0.006 . 1 . . . . 30 Pro HD3 . 25331 2 178 . 1 1 31 31 TYR H H 1 8.700 0.003 . 1 . . . . 31 Tyr H . 25331 2 179 . 1 1 31 31 TYR HA H 1 4.394 0.005 . 1 . . . . 31 Tyr HA . 25331 2 180 . 1 1 31 31 TYR HB2 H 1 3.385 0.004 . 1 . . . . 31 Tyr HB2 . 25331 2 181 . 1 1 31 31 TYR HB3 H 1 2.913 0.002 . 1 . . . . 31 Tyr HB3 . 25331 2 182 . 1 1 31 31 TYR HD1 H 1 7.093 0.003 . 3 . . . . 31 Tyr HD1 . 25331 2 183 . 1 1 31 31 TYR HD2 H 1 7.093 0.003 . 3 . . . . 31 Tyr HD2 . 25331 2 184 . 1 1 31 31 TYR HE1 H 1 6.772 0.001 . 3 . . . . 31 Tyr HE1 . 25331 2 185 . 1 1 31 31 TYR HE2 H 1 6.772 0.001 . 3 . . . . 31 Tyr HE2 . 25331 2 186 . 1 1 32 32 TYR H H 1 7.922 0.001 . 1 . . . . 32 Tyr H . 25331 2 187 . 1 1 32 32 TYR HA H 1 4.607 0.007 . 1 . . . . 32 Tyr HA . 25331 2 188 . 1 1 32 32 TYR HB2 H 1 2.852 0.009 . 1 . . . . 32 Tyr HB2 . 25331 2 189 . 1 1 32 32 TYR HB3 H 1 2.742 0.002 . 1 . . . . 32 Tyr HB3 . 25331 2 190 . 1 1 32 32 TYR HD1 H 1 6.916 0.004 . 3 . . . . 32 Tyr HD1 . 25331 2 191 . 1 1 32 32 TYR HD2 H 1 6.916 0.004 . 3 . . . . 32 Tyr HD2 . 25331 2 192 . 1 1 32 32 TYR HE1 H 1 6.548 0.004 . 3 . . . . 32 Tyr HE1 . 25331 2 193 . 1 1 32 32 TYR HE2 H 1 6.548 0.004 . 3 . . . . 32 Tyr HE2 . 25331 2 194 . 1 1 33 33 SER H H 1 6.676 0.007 . 1 . . . . 33 Ser H . 25331 2 195 . 1 1 33 33 SER HA H 1 5.205 0.007 . 1 . . . . 33 Ser HA . 25331 2 196 . 1 1 33 33 SER HB2 H 1 3.537 0.005 . 1 . . . . 33 Ser HB2 . 25331 2 197 . 1 1 33 33 SER HB3 H 1 2.844 0.008 . 1 . . . . 33 Ser HB3 . 25331 2 198 . 1 1 34 34 GLN H H 1 9.115 0.001 . 1 . . . . 34 Gln H . 25331 2 199 . 1 1 34 34 GLN HA H 1 4.789 0.000 . 1 . . . . 34 Gln HA . 25331 2 200 . 1 1 34 34 GLN HB2 H 1 1.923 0.007 . 1 . . . . 34 Gln HB2 . 25331 2 201 . 1 1 34 34 GLN HB3 H 1 1.564 0.006 . 1 . . . . 34 Gln HB3 . 25331 2 202 . 1 1 34 34 GLN HG2 H 1 2.107 0.001 . 1 . . . . 34 Gln HG2 . 25331 2 203 . 1 1 34 34 GLN HG3 H 1 2.023 0.024 . 1 . . . . 34 Gln HG3 . 25331 2 204 . 1 1 34 34 GLN HE21 H 1 7.862 0.002 . 1 . . . . 34 Gln HE21 . 25331 2 205 . 1 1 34 34 GLN HE22 H 1 6.711 0.004 . 1 . . . . 34 Gln HE22 . 25331 2 206 . 1 1 35 35 CYS H H 1 8.486 0.002 . 1 . . . . 35 Cys H . 25331 2 207 . 1 1 35 35 CYS HA H 1 5.082 0.001 . 1 . . . . 35 Cys HA . 25331 2 208 . 1 1 35 35 CYS HB2 H 1 3.052 0.003 . 2 . . . . 35 Cys HB2 . 25331 2 209 . 1 1 35 35 CYS HB3 H 1 3.052 0.003 . 2 . . . . 35 Cys HB3 . 25331 2 210 . 1 1 36 36 LEU H H 1 9.062 0.002 . 1 . . . . 36 Leu H . 25331 2 211 . 1 1 36 36 LEU HA H 1 4.518 0.005 . 1 . . . . 36 Leu HA . 25331 2 212 . 1 1 36 36 LEU HB2 H 1 1.604 0.002 . 1 . . . . 36 Leu HB2 . 25331 2 213 . 1 1 36 36 LEU HB3 H 1 1.568 0.005 . 1 . . . . 36 Leu HB3 . 25331 2 214 . 1 1 36 36 LEU HG H 1 1.306 0.007 . 1 . . . . 36 Leu HG . 25331 2 215 . 1 1 36 36 LEU HD11 H 1 1.029 0.002 . 2 . . . . 36 Leu HD1 . 25331 2 216 . 1 1 36 36 LEU HD12 H 1 1.029 0.002 . 2 . . . . 36 Leu HD1 . 25331 2 217 . 1 1 36 36 LEU HD13 H 1 1.029 0.002 . 2 . . . . 36 Leu HD1 . 25331 2 218 . 1 1 36 36 LEU HD21 H 1 0.952 0.005 . 2 . . . . 36 Leu HD2 . 25331 2 219 . 1 1 36 36 LEU HD22 H 1 0.952 0.005 . 2 . . . . 36 Leu HD2 . 25331 2 220 . 1 1 36 36 LEU HD23 H 1 0.952 0.005 . 2 . . . . 36 Leu HD2 . 25331 2 stop_ save_