data_19683 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19683 _Entry.Title ; NMR structure of the S-linked glycopeptide sublancin 168 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-13 _Entry.Accession_date 2013-12-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _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 Chantal 'Garcia De Gonzalo' . V . 19683 2 Lingyang Zhu . . . 19683 3 Trent Oman . J. . 19683 4 Wilfred 'van der Donk' . A . 19683 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' . 19683 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID glycopeptide . 19683 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19683 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 65 19683 '15N chemical shifts' 42 19683 '1H chemical shifts' 220 19683 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-03-24 2014-01-09 update BMRB 'update entry citation' 19683 1 . . 2014-03-10 2013-12-13 original author 'original release' 19683 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MIJ 'BMRB Entry Tracking System' 19683 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19683 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24405370 _Citation.Full_citation . _Citation.Title 'NMR structure of the s-linked glycopeptide sublancin 168.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 9 _Citation.Journal_issue 3 _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 796 _Citation.Page_last 801 _Citation.Year 2014 _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 Chantal 'Garcia De Gonzalo' . V. . 19683 1 2 Lingyang Zhu . . . 19683 1 3 Trent Oman . J. . 19683 1 4 Wilfred 'van der Donk' . A. . 19683 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19683 _Assembly.ID 1 _Assembly.Name 'S-linked glycopeptide sublancin 168' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 sublancin 1 $sublancin A . yes native no no . . . 19683 1 2 entity_GLC 2 $entity_GLC B . no native no no . . . 19683 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . 19683 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 19683 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_sublancin _Entity.Sf_category entity _Entity.Sf_framecode sublancin _Entity.Entry_ID 19683 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name sublancin _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 ; GLGKAQCAALWLQCASGGTI GCGGGAVACQNYRQFCR ; _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 37 _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 3723.305 _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 PDB 2MIJ . "Nmr Structure Of The S-linked Glycopeptide Sublancin 168" . . . . . 100.00 37 100.00 100.00 2.22e-15 . . . . 19683 1 2 no EMBL CAB14066 . "sublancin 168 lantibiotic antimicrobial precursor peptide in SPBeta prophage [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 3 no EMBL CEI57357 . "bacteriocin sublancin-168 [Bacillus subtilis]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 4 no EMBL CEJ77782 . "bacteriocin sublancin-168 [Bacillus sp.]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 5 no GB AAC12992 . "putative lipoprotein [Bacillus phage SPbeta]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 6 no GB AAC63531 . "sublancin 168 precursor peptide [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 7 no GB AFQ58095 . "Sublancin 168 lantibiotic antimicrobial precursor peptide [Bacillus subtilis QB928]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 8 no GB AGG61541 . "SPBc2 prophage-derived bacteriocin sublancin-168 [Bacillus subtilis subsp. subtilis 6051-HGW]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 9 no GB AIC40591 . "sublancin 168 lantibiotic antimicrobial precursor peptide in SPBeta prophage [Bacillus subtilis subsp. subtilis str. JH642 subs" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 10 no REF NP_046571 . "putative lipoprotein [Bacillus phage SPbeta]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 11 no REF NP_390031 . "bacteriocin sublancin-168 [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 12 no REF WP_009967544 . "MULTISPECIES: SPBc2 prophage-derived bacteriocin sublancin-168 [Bacillus]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 13 no SP P68577 . "RecName: Full=SPBc2 prophage-derived bacteriocin sublancin-168; Flags: Precursor" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 1 14 no SP P68578 . "RecName: Full=Bacteriocin sublancin-168; Flags: Precursor [Bacillus phage SPbeta]" . . . . . 100.00 56 100.00 100.00 4.26e-16 . . . . 19683 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 . GLY . 19683 1 2 . LEU . 19683 1 3 . GLY . 19683 1 4 . LYS . 19683 1 5 . ALA . 19683 1 6 . GLN . 19683 1 7 . CYS . 19683 1 8 . ALA . 19683 1 9 . ALA . 19683 1 10 . LEU . 19683 1 11 . TRP . 19683 1 12 . LEU . 19683 1 13 . GLN . 19683 1 14 . CYS . 19683 1 15 . ALA . 19683 1 16 . SER . 19683 1 17 . GLY . 19683 1 18 . GLY . 19683 1 19 . THR . 19683 1 20 . ILE . 19683 1 21 . GLY . 19683 1 22 . CYS . 19683 1 23 . GLY . 19683 1 24 . GLY . 19683 1 25 . GLY . 19683 1 26 . ALA . 19683 1 27 . VAL . 19683 1 28 . ALA . 19683 1 29 . CYS . 19683 1 30 . GLN . 19683 1 31 . ASN . 19683 1 32 . TYR . 19683 1 33 . ARG . 19683 1 34 . GLN . 19683 1 35 . PHE . 19683 1 36 . CYS . 19683 1 37 . ARG . 19683 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 . GLY 1 1 19683 1 . LEU 2 2 19683 1 . GLY 3 3 19683 1 . LYS 4 4 19683 1 . ALA 5 5 19683 1 . GLN 6 6 19683 1 . CYS 7 7 19683 1 . ALA 8 8 19683 1 . ALA 9 9 19683 1 . LEU 10 10 19683 1 . TRP 11 11 19683 1 . LEU 12 12 19683 1 . GLN 13 13 19683 1 . CYS 14 14 19683 1 . ALA 15 15 19683 1 . SER 16 16 19683 1 . GLY 17 17 19683 1 . GLY 18 18 19683 1 . THR 19 19 19683 1 . ILE 20 20 19683 1 . GLY 21 21 19683 1 . CYS 22 22 19683 1 . GLY 23 23 19683 1 . GLY 24 24 19683 1 . GLY 25 25 19683 1 . ALA 26 26 19683 1 . VAL 27 27 19683 1 . ALA 28 28 19683 1 . CYS 29 29 19683 1 . GLN 30 30 19683 1 . ASN 31 31 19683 1 . TYR 32 32 19683 1 . ARG 33 33 19683 1 . GLN 34 34 19683 1 . PHE 35 35 19683 1 . CYS 36 36 19683 1 . ARG 37 37 19683 1 stop_ save_ save_entity_GLC _Entity.Sf_category entity _Entity.Sf_framecode entity_GLC _Entity.Entry_ID 19683 _Entity.ID 2 _Entity.BMRB_code entity_GLC _Entity.Name entity_GLC _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 entity_GLC _Entity.Nonpolymer_comp_label $chem_comp_entity_GLC _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 entity_GLC BMRB 19683 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID entity_GLC BMRB 19683 2 entity_GLC 'Three letter code' 19683 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 entity_GLC $chem_comp_entity_GLC 19683 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 19683 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $sublancin . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Bacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 19683 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 19683 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $sublancin . 'purified from the natural source' 'Bacillus subtilis' . . . Bacillus subtilis Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 19683 1 2 2 $entity_GLC . 'purified from the natural source' 'Bacillus subtilis' . . . Bacillus subtilis Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 19683 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_entity_GLC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_entity_GLC _Chem_comp.Entry_ID 19683 _Chem_comp.ID entity_GLC _Chem_comp.Provenance PDB _Chem_comp.Name entity_GLC _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code entity_GLC _Chem_comp.PDB_code entity_GLC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AGC _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code entity_GLC _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ANF _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(C1C(C(C(C(O1)O)O)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 19683 entity_GLC 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 19683 entity_GLC 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 19683 entity_GLC OC1C(O)C(OC(O)C1O)CO SMILES ACDLabs 10.04 19683 entity_GLC OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.341 19683 entity_GLC OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 19683 entity_GLC WQZGKKKJIJFFOK-DVKNGEFBSA-N InChIKey InChI 1.03 19683 entity_GLC 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,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19683 entity_GLC alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 19683 entity_GLC 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 . . . . 8.537 . 13.141 . 37.436 . -0.567 1.572 -0.245 1 . 19683 entity_GLC C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 8.657 . 12.625 . 38.866 . -1.578 0.465 -0.554 2 . 19683 entity_GLC C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 8.946 . 13.753 . 39.819 . -1.179 -0.806 0.203 3 . 19683 entity_GLC C4 C4 C4 C4 . C . . S 0 . . . 1 no no . . . . 10.145 . 14.523 . 39.360 . 0.249 -1.195 -0.192 4 . 19683 entity_GLC C5 C5 C5 C5 . C . . R 0 . . . 1 no no . . . . 9.847 . 15.161 . 37.965 . 1.189 -0.024 0.102 5 . 19683 entity_GLC C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 11.109 . 15.823 . 37.373 . 2.607 -0.383 -0.345 6 . 19683 entity_GLC O1 O1 O1 O1 . O . . N 0 . . . 1 no yes . . . . 7.343 . 13.747 . 37.260 . -0.600 1.871 1.151 7 . 19683 entity_GLC O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 7.430 . 12.031 . 39.245 . -2.881 0.879 -0.139 8 . 19683 entity_GLC O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . 9.253 . 13.149 . 41.094 . -2.075 -1.866 -0.137 9 . 19683 entity_GLC O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 10.317 . 15.675 . 40.245 . 0.658 -2.338 0.562 10 . 19683 entity_GLC O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 9.352 . 14.183 . 37.085 . 0.744 1.133 -0.608 11 . 19683 entity_GLC O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 10.583 . 16.542 . 36.238 . 3.506 0.661 0.035 12 . 19683 entity_GLC H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 8.756 . 12.230 . 36.860 . -0.822 2.466 -0.815 13 . 19683 entity_GLC H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 9.480 . 11.896 . 38.906 . -1.583 0.264 -1.626 14 . 19683 entity_GLC H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 8.087 . 14.437 . 39.879 . -1.223 -0.619 1.276 15 . 19683 entity_GLC H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 11.012 . 13.847 . 39.341 . 0.281 -1.429 -1.257 16 . 19683 entity_GLC H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 9.086 . 15.944 . 38.101 . 1.187 0.184 1.173 17 . 19683 entity_GLC H61 H61 H61 H61 . H . . N 0 . . . 1 no no . . . . 11.595 . 16.496 . 38.095 . 2.913 -1.315 0.129 18 . 19683 entity_GLC H62 H62 H62 H62 . H . . N 0 . . . 1 no no . . . . 11.894 . 15.101 . 37.105 . 2.627 -0.503 -1.428 19 . 19683 entity_GLC HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 6.932 . 13.889 . 38.105 . 0.017 2.566 1.420 20 . 19683 entity_GLC HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 7.419 . 11.898 . 40.186 . -3.197 1.682 -0.576 21 . 19683 entity_GLC HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . 9.320 . 12.207 . 40.991 . -3.000 -1.684 0.080 22 . 19683 entity_GLC HO4 HO4 HO4 HO4 . H . . N 0 . . . 1 no no . . . . 10.354 . 15.379 . 41.147 . 0.102 -3.118 0.427 23 . 19683 entity_GLC HO6 HO6 HO6 HO6 . H . . N 0 . . . 1 no no . . . . 10.467 . 17.457 . 36.468 . 4.425 0.501 -0.218 24 . 19683 entity_GLC 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 . 19683 entity_GLC 2 . SING C1 O1 no N 2 . 19683 entity_GLC 3 . SING C1 O5 no N 3 . 19683 entity_GLC 4 . SING C1 H1 no N 4 . 19683 entity_GLC 5 . SING C2 C3 no N 5 . 19683 entity_GLC 6 . SING C2 O2 no N 6 . 19683 entity_GLC 7 . SING C2 H2 no N 7 . 19683 entity_GLC 8 . SING C3 C4 no N 8 . 19683 entity_GLC 9 . SING C3 O3 no N 9 . 19683 entity_GLC 10 . SING C3 H3 no N 10 . 19683 entity_GLC 11 . SING C4 C5 no N 11 . 19683 entity_GLC 12 . SING C4 O4 no N 12 . 19683 entity_GLC 13 . SING C4 H4 no N 13 . 19683 entity_GLC 14 . SING C5 C6 no N 14 . 19683 entity_GLC 15 . SING C5 O5 no N 15 . 19683 entity_GLC 16 . SING C5 H5 no N 16 . 19683 entity_GLC 17 . SING C6 O6 no N 17 . 19683 entity_GLC 18 . SING C6 H61 no N 18 . 19683 entity_GLC 19 . SING C6 H62 no N 19 . 19683 entity_GLC 20 . SING O1 HO1 no N 20 . 19683 entity_GLC 21 . SING O2 HO2 no N 21 . 19683 entity_GLC 22 . SING O3 HO3 no N 22 . 19683 entity_GLC 23 . SING O4 HO4 no N 23 . 19683 entity_GLC 24 . SING O6 HO6 no N 24 . 19683 entity_GLC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19683 _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 '13C,15N-labeled sublancin' '[U-98% 13C; U-98% 15N]' . . 1 $sublancin . . 2 . . mM . . . . 19683 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19683 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19683 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19683 _Sample.ID 2 _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 sublancin 'natural abundance' . . 1 $sublancin . . 2 . . mM . . . . 19683 2 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19683 2 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19683 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19683 _Sample.ID 3 _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 '15N-labeled sublancin' '[U-100% 15N]' . . 1 $sublancin . . 2 . . mM . . . . 19683 3 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19683 3 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19683 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 19683 _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 pH 7 . pH 19683 1 pressure 1 . atm 19683 1 temperature 273 . K 19683 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19683 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.34 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19683 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19683 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19683 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19683 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19683 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19683 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19683 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19683 3 'peak picking' 19683 3 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 19683 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19683 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 19683 _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 Varian INOVA . 600 . . . 19683 1 2 spectrometer_2 Agilent VNMRS . 750 . . . 19683 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 19683 _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-15N HSQC' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 4 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 7 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 8 '3D HNHA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 1 11 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions . . . . . . . . . . . . . . . . . . . . . 19683 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 19683 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19683 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19683 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19683 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 19683 _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 _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-15N HSQC' . . . 19683 1 2 '2D 1H-13C HSQC' . . . 19683 1 3 '2D 1H-1H TOCSY' . . . 19683 1 4 '2D DQF-COSY' . . . 19683 1 5 '3D CBCA(CO)NH' . . . 19683 1 6 '3D HNCA' . . . 19683 1 7 '3D 1H-15N NOESY' . . . 19683 1 8 '3D 1H-15N TOCSY' . . . 19683 1 9 '2D 1H-15N HSQC' . . . 19683 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 3 $SPARKY . . 19683 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 GLY H H 1 8.334 . . . . . . A 1 GLY H1 . 19683 1 2 . 1 1 1 1 GLY HA2 H 1 3.931 . . . . . . A 1 GLY HA2 . 19683 1 3 . 1 1 1 1 GLY HA3 H 1 3.868 . . . . . . A 1 GLY HA3 . 19683 1 4 . 1 1 1 1 GLY CA C 13 45.204 . . . . . . A 1 GLY CA . 19683 1 5 . 1 1 1 1 GLY N N 15 108.203 . . . . . . A 1 GLY N . 19683 1 6 . 1 1 2 2 LEU H H 1 8.344 . . . . . . A 2 LEU H . 19683 1 7 . 1 1 2 2 LEU HA H 1 4.416 . . . . . . A 2 LEU HA . 19683 1 8 . 1 1 2 2 LEU HB2 H 1 1.636 . . . . . . A 2 LEU HB2 . 19683 1 9 . 1 1 2 2 LEU HB3 H 1 1.636 . . . . . . A 2 LEU HB3 . 19683 1 10 . 1 1 2 2 LEU HG H 1 1.514 . . . . . . A 2 LEU HG . 19683 1 11 . 1 1 2 2 LEU HD11 H 1 0.714 . . . . . . A 2 LEU HD11 . 19683 1 12 . 1 1 2 2 LEU HD12 H 1 0.714 . . . . . . A 2 LEU HD12 . 19683 1 13 . 1 1 2 2 LEU HD13 H 1 0.714 . . . . . . A 2 LEU HD13 . 19683 1 14 . 1 1 2 2 LEU HD21 H 1 0.714 . . . . . . A 2 LEU HD21 . 19683 1 15 . 1 1 2 2 LEU HD22 H 1 0.714 . . . . . . A 2 LEU HD22 . 19683 1 16 . 1 1 2 2 LEU HD23 H 1 0.714 . . . . . . A 2 LEU HD23 . 19683 1 17 . 1 1 2 2 LEU CA C 13 55.001 . . . . . . A 2 LEU CA . 19683 1 18 . 1 1 2 2 LEU CB C 13 43.955 . . . . . . A 2 LEU CB . 19683 1 19 . 1 1 2 2 LEU N N 15 121.139 . . . . . . A 2 LEU N . 19683 1 20 . 1 1 3 3 GLY H H 1 8.344 . . . . . . A 3 GLY H . 19683 1 21 . 1 1 3 3 GLY HA2 H 1 4.200 . . . . . . A 3 GLY HA2 . 19683 1 22 . 1 1 3 3 GLY HA3 H 1 4.028 . . . . . . A 3 GLY HA3 . 19683 1 23 . 1 1 3 3 GLY CA C 13 44.497 . . . . . . A 3 GLY CA . 19683 1 24 . 1 1 3 3 GLY N N 15 108.320 . . . . . . A 3 GLY N . 19683 1 25 . 1 1 4 4 LYS H H 1 8.494 . . . . . . A 4 LYS H . 19683 1 26 . 1 1 4 4 LYS HA H 1 3.988 . . . . . . A 4 LYS HA . 19683 1 27 . 1 1 4 4 LYS HB2 H 1 1.890 . . . . . . A 4 LYS HB2 . 19683 1 28 . 1 1 4 4 LYS HB3 H 1 1.890 . . . . . . A 4 LYS HB3 . 19683 1 29 . 1 1 4 4 LYS HG2 H 1 1.585 . . . . . . A 4 LYS HG2 . 19683 1 30 . 1 1 4 4 LYS HG3 H 1 1.474 . . . . . . A 4 LYS HG3 . 19683 1 31 . 1 1 4 4 LYS HD2 H 1 1.722 . . . . . . A 4 LYS HD2 . 19683 1 32 . 1 1 4 4 LYS HD3 H 1 1.290 . . . . . . A 4 LYS HD3 . 19683 1 33 . 1 1 4 4 LYS HE2 H 1 3.030 . . . . . . A 4 LYS HE2 . 19683 1 34 . 1 1 4 4 LYS HE3 H 1 3.030 . . . . . . A 4 LYS HE3 . 19683 1 35 . 1 1 4 4 LYS HZ1 H 1 7.385 . . . . . . A 4 LYS HZ1 . 19683 1 36 . 1 1 4 4 LYS HZ2 H 1 7.385 . . . . . . A 4 LYS HZ2 . 19683 1 37 . 1 1 4 4 LYS HZ3 H 1 7.385 . . . . . . A 4 LYS HZ3 . 19683 1 38 . 1 1 4 4 LYS CA C 13 54.781 . . . . . . A 4 LYS CA . 19683 1 39 . 1 1 4 4 LYS CB C 13 41.1252 . . . . . . A 4 LYS CB . 19683 1 40 . 1 1 4 4 LYS N N 15 119.456 . . . . . . A 4 LYS N . 19683 1 41 . 1 1 5 5 ALA H H 1 8.748 . . . . . . A 5 ALA H . 19683 1 42 . 1 1 5 5 ALA HA H 1 4.264 . . . . . . A 5 ALA HA . 19683 1 43 . 1 1 5 5 ALA HB1 H 1 1.461 . . . . . . A 5 ALA HB1 . 19683 1 44 . 1 1 5 5 ALA HB2 H 1 1.461 . . . . . . A 5 ALA HB2 . 19683 1 45 . 1 1 5 5 ALA HB3 H 1 1.461 . . . . . . A 5 ALA HB3 . 19683 1 46 . 1 1 5 5 ALA CA C 13 55.360 . . . . . . A 5 ALA CA . 19683 1 47 . 1 1 5 5 ALA CB C 13 18.172 . . . . . . A 5 ALA CB . 19683 1 48 . 1 1 5 5 ALA N N 15 121.755 . . . . . . A 5 ALA N . 19683 1 49 . 1 1 6 6 GLN H H 1 8.148 . . . . . . A 6 GLN H . 19683 1 50 . 1 1 6 6 GLN HA H 1 4.217 . . . . . . A 6 GLN HA . 19683 1 51 . 1 1 6 6 GLN HB2 H 1 2.290 . . . . . . A 6 GLN HB2 . 19683 1 52 . 1 1 6 6 GLN HB3 H 1 2.012 . . . . . . A 6 GLN HB3 . 19683 1 53 . 1 1 6 6 GLN HG2 H 1 2.555 . . . . . . A 6 GLN HG2 . 19683 1 54 . 1 1 6 6 GLN HG3 H 1 2.456 . . . . . . A 6 GLN HG3 . 19683 1 55 . 1 1 6 6 GLN CA C 13 59.309 . . . . . . A 6 GLN CA . 19683 1 56 . 1 1 6 6 GLN CB C 13 28.519 . . . . . . A 6 GLN CB . 19683 1 57 . 1 1 6 6 GLN N N 15 119.671 . . . . . . A 6 GLN N . 19683 1 58 . 1 1 7 7 CYS H H 1 8.623 . . . . . . A 7 CYS H . 19683 1 59 . 1 1 7 7 CYS HA H 1 4.636 . . . . . . A 7 CYS HA . 19683 1 60 . 1 1 7 7 CYS HB2 H 1 3.173 . . . . . . A 7 CYS HB2 . 19683 1 61 . 1 1 7 7 CYS HB3 H 1 3.173 . . . . . . A 7 CYS HB3 . 19683 1 62 . 1 1 7 7 CYS CA C 13 60.891 . . . . . . A 7 CYS CA . 19683 1 63 . 1 1 7 7 CYS CB C 13 40.744 . . . . . . A 7 CYS CB . 19683 1 64 . 1 1 7 7 CYS N N 15 119.391 . . . . . . A 7 CYS N . 19683 1 65 . 1 1 8 8 ALA H H 1 8.498 . . . . . . A 8 ALA H . 19683 1 66 . 1 1 8 8 ALA HA H 1 4.404 . . . . . . A 8 ALA HA . 19683 1 67 . 1 1 8 8 ALA HB1 H 1 1.602 . . . . . . A 8 ALA HB1 . 19683 1 68 . 1 1 8 8 ALA HB2 H 1 1.602 . . . . . . A 8 ALA HB2 . 19683 1 69 . 1 1 8 8 ALA HB3 H 1 1.602 . . . . . . A 8 ALA HB3 . 19683 1 70 . 1 1 8 8 ALA CA C 13 55.588 . . . . . . A 8 ALA CA . 19683 1 71 . 1 1 8 8 ALA CB C 13 17.749 . . . . . . A 8 ALA CB . 19683 1 72 . 1 1 8 8 ALA N N 15 124.035 . . . . . . A 8 ALA N . 19683 1 73 . 1 1 9 9 ALA H H 1 7.724 . . . . . . A 9 ALA H . 19683 1 74 . 1 1 9 9 ALA HA H 1 4.277 . . . . . . A 9 ALA HA . 19683 1 75 . 1 1 9 9 ALA HB1 H 1 1.583 . . . . . . A 9 ALA HB1 . 19683 1 76 . 1 1 9 9 ALA HB2 H 1 1.583 . . . . . . A 9 ALA HB2 . 19683 1 77 . 1 1 9 9 ALA HB3 H 1 1.583 . . . . . . A 9 ALA HB3 . 19683 1 78 . 1 1 9 9 ALA CA C 13 55.352 . . . . . . A 9 ALA CA . 19683 1 79 . 1 1 9 9 ALA CB C 13 18.019 . . . . . . A 9 ALA CB . 19683 1 80 . 1 1 9 9 ALA N N 15 120.921 . . . . . . A 9 ALA N . 19683 1 81 . 1 1 10 10 LEU H H 1 8.184 . . . . . . A 10 LEU H . 19683 1 82 . 1 1 10 10 LEU HA H 1 4.244 . . . . . . A 10 LEU HA . 19683 1 83 . 1 1 10 10 LEU HB2 H 1 2.395 . . . . . . A 10 LEU HB2 . 19683 1 84 . 1 1 10 10 LEU HB3 H 1 2.020 . . . . . . A 10 LEU HB3 . 19683 1 85 . 1 1 10 10 LEU HG H 1 1.850 . . . . . . A 10 LEU HG . 19683 1 86 . 1 1 10 10 LEU HD11 H 1 1.126 . . . . . . A 10 LEU HD11 . 19683 1 87 . 1 1 10 10 LEU HD12 H 1 1.126 . . . . . . A 10 LEU HD12 . 19683 1 88 . 1 1 10 10 LEU HD13 H 1 1.126 . . . . . . A 10 LEU HD13 . 19683 1 89 . 1 1 10 10 LEU HD21 H 1 1.041 . . . . . . A 10 LEU HD21 . 19683 1 90 . 1 1 10 10 LEU HD22 H 1 1.041 . . . . . . A 10 LEU HD22 . 19683 1 91 . 1 1 10 10 LEU HD23 H 1 1.041 . . . . . . A 10 LEU HD23 . 19683 1 92 . 1 1 10 10 LEU CA C 13 57.752 . . . . . . A 10 LEU CA . 19683 1 93 . 1 1 10 10 LEU CB C 13 43.619 . . . . . . A 10 LEU CB . 19683 1 94 . 1 1 10 10 LEU N N 15 119.961 . . . . . . A 10 LEU N . 19683 1 95 . 1 1 11 11 TRP H H 1 8.788 . . . . . . A 11 TRP H . 19683 1 96 . 1 1 11 11 TRP HA H 1 3.701 . . . . . . A 11 TRP HA . 19683 1 97 . 1 1 11 11 TRP HB2 H 1 3.697 . . . . . . A 11 TRP HB2 . 19683 1 98 . 1 1 11 11 TRP HB3 H 1 3.280 . . . . . . A 11 TRP HB3 . 19683 1 99 . 1 1 11 11 TRP HD1 H 1 6.902 . . . . . . A 11 TRP HD1 . 19683 1 100 . 1 1 11 11 TRP HE1 H 1 9.976 . . . . . . A 11 TRP HE1 . 19683 1 101 . 1 1 11 11 TRP HE3 H 1 6.270 . . . . . . A 11 TRP HE3 . 19683 1 102 . 1 1 11 11 TRP HZ2 H 1 7.352 . . . . . . A 11 TRP HZ2 . 19683 1 103 . 1 1 11 11 TRP CA C 13 60.555 . . . . . . A 11 TRP CA . 19683 1 104 . 1 1 11 11 TRP CB C 13 28.132 . . . . . . A 11 TRP CB . 19683 1 105 . 1 1 11 11 TRP N N 15 120.212 . . . . . . A 11 TRP N . 19683 1 106 . 1 1 11 11 TRP NE1 N 15 128.588 . . . . . . A 11 TRP NE1 . 19683 1 107 . 1 1 12 12 LEU H H 1 7.733 . . . . . . A 12 LEU H . 19683 1 108 . 1 1 12 12 LEU HA H 1 3.803 . . . . . . A 12 LEU HA . 19683 1 109 . 1 1 12 12 LEU HB2 H 1 1.864 . . . . . . A 12 LEU HB2 . 19683 1 110 . 1 1 12 12 LEU HB3 H 1 1.685 . . . . . . A 12 LEU HB3 . 19683 1 111 . 1 1 12 12 LEU HG H 1 1.849 . . . . . . A 12 LEU HG . 19683 1 112 . 1 1 12 12 LEU HD11 H 1 0.959 . . . . . . A 12 LEU HD11 . 19683 1 113 . 1 1 12 12 LEU HD12 H 1 0.959 . . . . . . A 12 LEU HD12 . 19683 1 114 . 1 1 12 12 LEU HD13 H 1 0.959 . . . . . . A 12 LEU HD13 . 19683 1 115 . 1 1 12 12 LEU HD21 H 1 0.959 . . . . . . A 12 LEU HD21 . 19683 1 116 . 1 1 12 12 LEU HD22 H 1 0.959 . . . . . . A 12 LEU HD22 . 19683 1 117 . 1 1 12 12 LEU HD23 H 1 0.959 . . . . . . A 12 LEU HD23 . 19683 1 118 . 1 1 12 12 LEU CA C 13 58.041 . . . . . . A 12 LEU CA . 19683 1 119 . 1 1 12 12 LEU CB C 13 41.819 . . . . . . A 12 LEU CB . 19683 1 120 . 1 1 12 12 LEU N N 15 117.556 . . . . . . A 12 LEU N . 19683 1 121 . 1 1 13 13 GLN H H 1 7.738 . . . . . . A 13 GLN H . 19683 1 122 . 1 1 13 13 GLN HA H 1 3.947 . . . . . . A 13 GLN HA . 19683 1 123 . 1 1 13 13 GLN HB2 H 1 2.153 . . . . . . A 13 GLN HB2 . 19683 1 124 . 1 1 13 13 GLN HB3 H 1 1.990 . . . . . . A 13 GLN HB3 . 19683 1 125 . 1 1 13 13 GLN HG2 H 1 2.517 . . . . . . A 13 GLN HG2 . 19683 1 126 . 1 1 13 13 GLN HG3 H 1 2.303 . . . . . . A 13 GLN HG3 . 19683 1 127 . 1 1 13 13 GLN HE21 H 1 7.597 . . . . . . A 13 GLN HE21 . 19683 1 128 . 1 1 13 13 GLN HE22 H 1 6.943 . . . . . . A 13 GLN HE22 . 19683 1 129 . 1 1 13 13 GLN CA C 13 58.688 . . . . . . A 13 GLN CA . 19683 1 130 . 1 1 13 13 GLN CB C 13 29.016 . . . . . . A 13 GLN CB . 19683 1 131 . 1 1 13 13 GLN N N 15 118.567 . . . . . . A 13 GLN N . 19683 1 132 . 1 1 13 13 GLN NE2 N 15 112.561 . . . . . . A 13 GLN NE2 . 19683 1 133 . 1 1 14 14 CYS H H 1 8.213 . . . . . . A 14 CYS H . 19683 1 134 . 1 1 14 14 CYS HA H 1 4.335 . . . . . . A 14 CYS HA . 19683 1 135 . 1 1 14 14 CYS HB2 H 1 2.564 . . . . . . A 14 CYS HB2 . 19683 1 136 . 1 1 14 14 CYS HB3 H 1 2.564 . . . . . . A 14 CYS HB3 . 19683 1 137 . 1 1 14 14 CYS CA C 13 57.758 . . . . . . A 14 CYS CA . 19683 1 138 . 1 1 14 14 CYS CB C 13 38.714 . . . . . . A 14 CYS CB . 19683 1 139 . 1 1 14 14 CYS N N 15 118.351 . . . . . . A 14 CYS N . 19683 1 140 . 1 1 15 15 ALA H H 1 8.173 . . . . . . A 15 ALA H . 19683 1 141 . 1 1 15 15 ALA HA H 1 3.766 . . . . . . A 15 ALA HA . 19683 1 142 . 1 1 15 15 ALA HB1 H 1 0.717 . . . . . . A 15 ALA HB1 . 19683 1 143 . 1 1 15 15 ALA HB2 H 1 0.717 . . . . . . A 15 ALA HB2 . 19683 1 144 . 1 1 15 15 ALA HB3 H 1 0.717 . . . . . . A 15 ALA HB3 . 19683 1 145 . 1 1 15 15 ALA CA C 13 54.049 . . . . . . A 15 ALA CA . 19683 1 146 . 1 1 15 15 ALA CB C 13 17.783 . . . . . . A 15 ALA CB . 19683 1 147 . 1 1 15 15 ALA N N 15 121.693 . . . . . . A 15 ALA N . 19683 1 148 . 1 1 16 16 SER H H 1 7.607 . . . . . . A 16 SER H . 19683 1 149 . 1 1 16 16 SER HA H 1 4.337 . . . . . . A 16 SER HA . 19683 1 150 . 1 1 16 16 SER HB2 H 1 3.918 . . . . . . A 16 SER HB2 . 19683 1 151 . 1 1 16 16 SER HB3 H 1 3.918 . . . . . . A 16 SER HB3 . 19683 1 152 . 1 1 16 16 SER CA C 13 59.453 . . . . . . A 16 SER CA . 19683 1 153 . 1 1 16 16 SER CB C 13 63.733 . . . . . . A 16 SER CB . 19683 1 154 . 1 1 16 16 SER N N 15 111.866 . . . . . . A 16 SER N . 19683 1 155 . 1 1 17 17 GLY H H 1 7.841 . . . . . . A 17 GLY H . 19683 1 156 . 1 1 17 17 GLY HA2 H 1 3.997 . . . . . . A 17 GLY HA2 . 19683 1 157 . 1 1 17 17 GLY HA3 H 1 3.997 . . . . . . A 17 GLY HA3 . 19683 1 158 . 1 1 17 17 GLY CA C 13 45.606 . . . . . . A 17 GLY CA . 19683 1 159 . 1 1 17 17 GLY N N 15 109.738 . . . . . . A 17 GLY N . 19683 1 160 . 1 1 18 18 GLY H H 1 8.158 . . . . . . A 18 GLY H . 19683 1 161 . 1 1 18 18 GLY HA2 H 1 4.054 . . . . . . A 18 GLY HA2 . 19683 1 162 . 1 1 18 18 GLY HA3 H 1 3.944 . . . . . . A 18 GLY HA3 . 19683 1 163 . 1 1 18 18 GLY CA C 13 45.800 . . . . . . A 18 GLY CA . 19683 1 164 . 1 1 18 18 GLY N N 15 108.279 . . . . . . A 18 GLY N . 19683 1 165 . 1 1 19 19 THR H H 1 8.064 . . . . . . A 19 THR H . 19683 1 166 . 1 1 19 19 THR HA H 1 4.359 . . . . . . A 19 THR HA . 19683 1 167 . 1 1 19 19 THR HB H 1 4.261 . . . . . . A 19 THR HB . 19683 1 168 . 1 1 19 19 THR HG21 H 1 1.221 . . . . . . A 19 THR HG21 . 19683 1 169 . 1 1 19 19 THR HG22 H 1 1.221 . . . . . . A 19 THR HG22 . 19683 1 170 . 1 1 19 19 THR HG23 H 1 1.221 . . . . . . A 19 THR HG23 . 19683 1 171 . 1 1 19 19 THR CA C 13 62.334 . . . . . . A 19 THR CA . 19683 1 172 . 1 1 19 19 THR CB C 13 69.872 . . . . . . A 19 THR CB . 19683 1 173 . 1 1 19 19 THR N N 15 113.347 . . . . . . A 19 THR N . 19683 1 174 . 1 1 20 20 ILE H H 1 8.061 . . . . . . A 20 ILE H . 19683 1 175 . 1 1 20 20 ILE HA H 1 4.145 . . . . . . A 20 ILE HA . 19683 1 176 . 1 1 20 20 ILE HB H 1 1.883 . . . . . . A 20 ILE HB . 19683 1 177 . 1 1 20 20 ILE HG12 H 1 1.512 . . . . . . A 20 ILE HG12 . 19683 1 178 . 1 1 20 20 ILE HG13 H 1 1.512 . . . . . . A 20 ILE HG13 . 19683 1 179 . 1 1 20 20 ILE HG21 H 1 1.206 . . . . . . A 20 ILE HG21 . 19683 1 180 . 1 1 20 20 ILE HG22 H 1 1.206 . . . . . . A 20 ILE HG22 . 19683 1 181 . 1 1 20 20 ILE HG23 H 1 1.206 . . . . . . A 20 ILE HG23 . 19683 1 182 . 1 1 20 20 ILE HD11 H 1 0.919 . . . . . . A 20 ILE HD11 . 19683 1 183 . 1 1 20 20 ILE HD12 H 1 0.919 . . . . . . A 20 ILE HD12 . 19683 1 184 . 1 1 20 20 ILE HD13 H 1 0.919 . . . . . . A 20 ILE HD13 . 19683 1 185 . 1 1 20 20 ILE CA C 13 61.909 . . . . . . A 20 ILE CA . 19683 1 186 . 1 1 20 20 ILE CB C 13 38.328 . . . . . . A 20 ILE CB . 19683 1 187 . 1 1 20 20 ILE N N 15 122.333 . . . . . . A 20 ILE N . 19683 1 188 . 1 1 21 21 GLY H H 1 8.423 . . . . . . A 21 GLY H . 19683 1 189 . 1 1 21 21 GLY HA2 H 1 4.061 . . . . . . A 21 GLY HA2 . 19683 1 190 . 1 1 21 21 GLY HA3 H 1 3.899 . . . . . . A 21 GLY HA3 . 19683 1 191 . 1 1 21 21 GLY CA C 13 45.302 . . . . . . A 21 GLY CA . 19683 1 192 . 1 1 21 21 GLY N N 15 112.495 . . . . . . A 21 GLY N . 19683 1 193 . 1 1 22 22 CYS H H 1 8.284 . . . . . . A 22 CYS H . 19683 1 194 . 1 1 22 22 CYS HA H 1 4.673 . . . . . . A 22 CYS HA . 19683 1 195 . 1 1 22 22 CYS HB2 H 1 3.274 . . . . . . A 22 CYS HB2 . 19683 1 196 . 1 1 22 22 CYS HB3 H 1 3.035 . . . . . . A 22 CYS HB3 . 19683 1 197 . 1 1 22 22 CYS CA C 13 61.077 . . . . . . A 22 CYS CA . 19683 1 198 . 1 1 22 22 CYS CB C 13 33.832 . . . . . . A 22 CYS CB . 19683 1 199 . 1 1 22 22 CYS N N 15 120.376 . . . . . . A 22 CYS N . 19683 1 200 . 1 1 23 23 GLY H H 1 8.656 . . . . . . A 23 GLY H . 19683 1 201 . 1 1 23 23 GLY HA2 H 1 4.075 . . . . . . A 23 GLY HA2 . 19683 1 202 . 1 1 23 23 GLY HA3 H 1 3.957 . . . . . . A 23 GLY HA3 . 19683 1 203 . 1 1 23 23 GLY CA C 13 45.985 . . . . . . A 23 GLY CA . 19683 1 204 . 1 1 23 23 GLY N N 15 112.782 . . . . . . A 23 GLY N . 19683 1 205 . 1 1 24 24 GLY H H 1 8.371 . . . . . . A 24 GLY H . 19683 1 206 . 1 1 24 24 GLY HA2 H 1 3.986 . . . . . . A 24 GLY HA2 . 19683 1 207 . 1 1 24 24 GLY HA3 H 1 3.986 . . . . . . A 24 GLY HA3 . 19683 1 208 . 1 1 24 24 GLY CA C 13 45.478 . . . . . . A 24 GLY CA . 19683 1 209 . 1 1 24 24 GLY N N 15 108.819 . . . . . . A 24 GLY N . 19683 1 210 . 1 1 25 25 GLY H H 1 8.397 . . . . . . A 25 GLY H . 19683 1 211 . 1 1 25 25 GLY HA2 H 1 3.907 . . . . . . A 25 GLY HA2 . 19683 1 212 . 1 1 25 25 GLY HA3 H 1 3.907 . . . . . . A 25 GLY HA3 . 19683 1 213 . 1 1 25 25 GLY CA C 13 46.140 . . . . . . A 25 GLY CA . 19683 1 214 . 1 1 25 25 GLY N N 15 109.405 . . . . . . A 25 GLY N . 19683 1 215 . 1 1 26 26 ALA H H 1 8.064 . . . . . . A 26 ALA H . 19683 1 216 . 1 1 26 26 ALA HA H 1 4.161 . . . . . . A 26 ALA HA . 19683 1 217 . 1 1 26 26 ALA HB1 H 1 1.478 . . . . . . A 26 ALA HB1 . 19683 1 218 . 1 1 26 26 ALA HB2 H 1 1.478 . . . . . . A 26 ALA HB2 . 19683 1 219 . 1 1 26 26 ALA HB3 H 1 1.478 . . . . . . A 26 ALA HB3 . 19683 1 220 . 1 1 26 26 ALA CA C 13 54.815 . . . . . . A 26 ALA CA . 19683 1 221 . 1 1 26 26 ALA CB C 13 18.820 . . . . . . A 26 ALA CB . 19683 1 222 . 1 1 26 26 ALA N N 15 123.138 . . . . . . A 26 ALA N . 19683 1 223 . 1 1 27 27 VAL H H 1 8.102 . . . . . . A 27 VAL H . 19683 1 224 . 1 1 27 27 VAL HA H 1 3.775 . . . . . . A 27 VAL HA . 19683 1 225 . 1 1 27 27 VAL HB H 1 2.059 . . . . . . A 27 VAL HB . 19683 1 226 . 1 1 27 27 VAL HG11 H 1 1.070 . . . . . . A 27 VAL HG11 . 19683 1 227 . 1 1 27 27 VAL HG12 H 1 1.070 . . . . . . A 27 VAL HG12 . 19683 1 228 . 1 1 27 27 VAL HG13 H 1 1.070 . . . . . . A 27 VAL HG13 . 19683 1 229 . 1 1 27 27 VAL HG21 H 1 0.965 . . . . . . A 27 VAL HG21 . 19683 1 230 . 1 1 27 27 VAL HG22 H 1 0.965 . . . . . . A 27 VAL HG22 . 19683 1 231 . 1 1 27 27 VAL HG23 H 1 0.965 . . . . . . A 27 VAL HG23 . 19683 1 232 . 1 1 27 27 VAL CA C 13 65.836 . . . . . . A 27 VAL CA . 19683 1 233 . 1 1 27 27 VAL CB C 13 31.908 . . . . . . A 27 VAL CB . 19683 1 234 . 1 1 27 27 VAL N N 15 119.932 . . . . . . A 27 VAL N . 19683 1 235 . 1 1 28 28 ALA H H 1 8.032 . . . . . . A 28 ALA H . 19683 1 236 . 1 1 28 28 ALA HA H 1 4.249 . . . . . . A 28 ALA HA . 19683 1 237 . 1 1 28 28 ALA HB1 H 1 1.517 . . . . . . A 28 ALA HB1 . 19683 1 238 . 1 1 28 28 ALA HB2 H 1 1.517 . . . . . . A 28 ALA HB2 . 19683 1 239 . 1 1 28 28 ALA HB3 H 1 1.517 . . . . . . A 28 ALA HB3 . 19683 1 240 . 1 1 28 28 ALA CA C 13 55.751 . . . . . . A 28 ALA CA . 19683 1 241 . 1 1 28 28 ALA CB C 13 18.360 . . . . . . A 28 ALA CB . 19683 1 242 . 1 1 28 28 ALA N N 15 122.939 . . . . . . A 28 ALA N . 19683 1 243 . 1 1 29 29 CYS H H 1 8.278 . . . . . . A 29 CYS H . 19683 1 244 . 1 1 29 29 CYS HA H 1 4.452 . . . . . . A 29 CYS HA . 19683 1 245 . 1 1 29 29 CYS HB2 H 1 3.211 . . . . . . A 29 CYS HB2 . 19683 1 246 . 1 1 29 29 CYS HB3 H 1 3.082 . . . . . . A 29 CYS HB3 . 19683 1 247 . 1 1 29 29 CYS CA C 13 56.997 . . . . . . A 29 CYS CA . 19683 1 248 . 1 1 29 29 CYS CB C 13 38.880 . . . . . . A 29 CYS CB . 19683 1 249 . 1 1 29 29 CYS N N 15 114.339 . . . . . . A 29 CYS N . 19683 1 250 . 1 1 30 30 GLN H H 1 8.118 . . . . . . A 30 GLN H . 19683 1 251 . 1 1 30 30 GLN HA H 1 4.086 . . . . . . A 30 GLN HA . 19683 1 252 . 1 1 30 30 GLN HB2 H 1 2.208 . . . . . . A 30 GLN HB2 . 19683 1 253 . 1 1 30 30 GLN HB3 H 1 2.208 . . . . . . A 30 GLN HB3 . 19683 1 254 . 1 1 30 30 GLN HG2 H 1 2.417 . . . . . . A 30 GLN HG2 . 19683 1 255 . 1 1 30 30 GLN HG3 H 1 2.417 . . . . . . A 30 GLN HG3 . 19683 1 256 . 1 1 30 30 GLN HE21 H 1 7.416 . . . . . . A 30 GLN HE21 . 19683 1 257 . 1 1 30 30 GLN HE22 H 1 6.851 . . . . . . A 30 GLN HE22 . 19683 1 258 . 1 1 30 30 GLN CA C 13 59.203 . . . . . . A 30 GLN CA . 19683 1 259 . 1 1 30 30 GLN CB C 13 28.233 . . . . . . A 30 GLN CB . 19683 1 260 . 1 1 30 30 GLN N N 15 121.500 . . . . . . A 30 GLN N . 19683 1 261 . 1 1 30 30 GLN NE2 N 15 111.492 . . . . . . A 30 GLN NE2 . 19683 1 262 . 1 1 31 31 ASN H H 1 8.724 . . . . . . A 31 ASN H . 19683 1 263 . 1 1 31 31 ASN HA H 1 4.532 . . . . . . A 31 ASN HA . 19683 1 264 . 1 1 31 31 ASN HB2 H 1 3.008 . . . . . . A 31 ASN HB2 . 19683 1 265 . 1 1 31 31 ASN HB3 H 1 2.874 . . . . . . A 31 ASN HB3 . 19683 1 266 . 1 1 31 31 ASN HD21 H 1 7.417 . . . . . . A 31 ASN HD21 . 19683 1 267 . 1 1 31 31 ASN HD22 H 1 7.088 . . . . . . A 31 ASN HD22 . 19683 1 268 . 1 1 31 31 ASN CA C 13 59.417 . . . . . . A 31 ASN CA . 19683 1 269 . 1 1 31 31 ASN CB C 13 38.533 . . . . . . A 31 ASN CB . 19683 1 270 . 1 1 31 31 ASN N N 15 119.134 . . . . . . A 31 ASN N . 19683 1 271 . 1 1 31 31 ASN ND2 N 15 111.448 . . . . . . A 31 ASN ND2 . 19683 1 272 . 1 1 32 32 TYR H H 1 8.869 . . . . . . A 32 TYR H . 19683 1 273 . 1 1 32 32 TYR HA H 1 3.895 . . . . . . A 32 TYR HA . 19683 1 274 . 1 1 32 32 TYR HB2 H 1 3.362 . . . . . . A 32 TYR HB2 . 19683 1 275 . 1 1 32 32 TYR HB3 H 1 3.203 . . . . . . A 32 TYR HB3 . 19683 1 276 . 1 1 32 32 TYR HD1 H 1 7.270 . . . . . . A 32 TYR HD1 . 19683 1 277 . 1 1 32 32 TYR HD2 H 1 7.270 . . . . . . A 32 TYR HD2 . 19683 1 278 . 1 1 32 32 TYR HE1 H 1 6.886 . . . . . . A 32 TYR HE1 . 19683 1 279 . 1 1 32 32 TYR HE2 H 1 6.886 . . . . . . A 32 TYR HE2 . 19683 1 280 . 1 1 32 32 TYR CA C 13 62.984 . . . . . . A 32 TYR CA . 19683 1 281 . 1 1 32 32 TYR CB C 13 38.643 . . . . . . A 32 TYR CB . 19683 1 282 . 1 1 32 32 TYR N N 15 122.198 . . . . . . A 32 TYR N . 19683 1 283 . 1 1 33 33 ARG H H 1 8.068 . . . . . . A 33 ARG H . 19683 1 284 . 1 1 33 33 ARG HA H 1 3.904 . . . . . . A 33 ARG HA . 19683 1 285 . 1 1 33 33 ARG HB2 H 1 2.031 . . . . . . A 33 ARG HB2 . 19683 1 286 . 1 1 33 33 ARG HB3 H 1 1.956 . . . . . . A 33 ARG HB3 . 19683 1 287 . 1 1 33 33 ARG HG2 H 1 1.707 . . . . . . A 33 ARG HG2 . 19683 1 288 . 1 1 33 33 ARG HG3 H 1 1.707 . . . . . . A 33 ARG HG3 . 19683 1 289 . 1 1 33 33 ARG HD2 H 1 3.301 . . . . . . A 33 ARG HD2 . 19683 1 290 . 1 1 33 33 ARG HD3 H 1 3.229 . . . . . . A 33 ARG HD3 . 19683 1 291 . 1 1 33 33 ARG CA C 13 59.299 . . . . . . A 33 ARG CA . 19683 1 292 . 1 1 33 33 ARG CB C 13 30.135 . . . . . . A 33 ARG CB . 19683 1 293 . 1 1 33 33 ARG N N 15 117.088 . . . . . . A 33 ARG N . 19683 1 294 . 1 1 34 34 GLN H H 1 7.705 . . . . . . A 34 GLN H . 19683 1 295 . 1 1 34 34 GLN HA H 1 3.947 . . . . . . A 34 GLN HA . 19683 1 296 . 1 1 34 34 GLN HB2 H 1 1.688 . . . . . . A 34 GLN HB2 . 19683 1 297 . 1 1 34 34 GLN HB3 H 1 1.299 . . . . . . A 34 GLN HB3 . 19683 1 298 . 1 1 34 34 GLN HG2 H 1 1.822 . . . . . . A 34 GLN HG2 . 19683 1 299 . 1 1 34 34 GLN HG3 H 1 1.822 . . . . . . A 34 GLN HG3 . 19683 1 300 . 1 1 34 34 GLN HE21 H 1 7.284 . . . . . . A 34 GLN HE21 . 19683 1 301 . 1 1 34 34 GLN HE22 H 1 6.766 . . . . . . A 34 GLN HE22 . 19683 1 302 . 1 1 34 34 GLN CA C 13 58.242 . . . . . . A 34 GLN CA . 19683 1 303 . 1 1 34 34 GLN CB C 13 29.327 . . . . . . A 34 GLN CB . 19683 1 304 . 1 1 34 34 GLN N N 15 115.563 . . . . . . A 34 GLN N . 19683 1 305 . 1 1 34 34 GLN NE2 N 15 110.644 . . . . . . A 34 GLN NE2 . 19683 1 306 . 1 1 35 35 PHE H H 1 7.993 . . . . . . A 35 PHE H . 19683 1 307 . 1 1 35 35 PHE HA H 1 4.986 . . . . . . A 35 PHE HA . 19683 1 308 . 1 1 35 35 PHE HB2 H 1 3.339 . . . . . . A 35 PHE HB2 . 19683 1 309 . 1 1 35 35 PHE HB3 H 1 2.879 . . . . . . A 35 PHE HB3 . 19683 1 310 . 1 1 35 35 PHE CA C 13 58.275 . . . . . . A 35 PHE CA . 19683 1 311 . 1 1 35 35 PHE CB C 13 41.424 . . . . . . A 35 PHE CB . 19683 1 312 . 1 1 35 35 PHE N N 15 113.257 . . . . . . A 35 PHE N . 19683 1 313 . 1 1 36 36 CYS H H 1 8.095 . . . . . . A 36 CYS H . 19683 1 314 . 1 1 36 36 CYS HA H 1 4.857 . . . . . . A 36 CYS HA . 19683 1 315 . 1 1 36 36 CYS HB2 H 1 2.622 . . . . . . A 36 CYS HB2 . 19683 1 316 . 1 1 36 36 CYS HB3 H 1 2.162 . . . . . . A 36 CYS HB3 . 19683 1 317 . 1 1 36 36 CYS CA C 13 55.826 . . . . . . A 36 CYS CA . 19683 1 318 . 1 1 36 36 CYS CB C 13 43.065 . . . . . . A 36 CYS CB . 19683 1 319 . 1 1 36 36 CYS N N 15 117.360 . . . . . . A 36 CYS N . 19683 1 320 . 1 1 37 37 ARG H H 1 7.524 . . . . . . A 37 ARG H . 19683 1 321 . 1 1 37 37 ARG HA H 1 4.186 . . . . . . A 37 ARG HA . 19683 1 322 . 1 1 37 37 ARG HB2 H 1 1.893 . . . . . . A 37 ARG HB2 . 19683 1 323 . 1 1 37 37 ARG HB3 H 1 1.762 . . . . . . A 37 ARG HB3 . 19683 1 324 . 1 1 37 37 ARG HG2 H 1 1.603 . . . . . . A 37 ARG HG2 . 19683 1 325 . 1 1 37 37 ARG HG3 H 1 1.531 . . . . . . A 37 ARG HG3 . 19683 1 326 . 1 1 37 37 ARG CA C 13 57.350 . . . . . . A 37 ARG CA . 19683 1 327 . 1 1 37 37 ARG N N 15 125.329 . . . . . . A 37 ARG N . 19683 1 stop_ save_