data_1773 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1773 _Entry.Title ; 1H-NMR Study of the Intramolecular Interaction of a Substrate Analogue Covalently Attached to Aspartic Acid-101 in Lysozyme ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-12 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Tadashi Ueda . . . 1773 2 Yoshimasa Isakari . . . 1773 3 Hidenori Aoki . . . 1773 4 Takanori Yasukochi . . . 1773 5 Shun-ichi Masutomo . . . 1773 6 Keiichi Kawano . . . 1773 7 Yoshihiro Terada . . . 1773 8 Hidenori Yamada . . . 1773 9 Taiji Imoto . . . 1773 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1773 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 55 1773 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 5 . . 2010-06-15 . revision BMRB 'Complete natural source information' 1773 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1773 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1773 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1773 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1773 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1773 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Ueda, Tadashi, Isakari, Yoshimasa, Aoki, Hidenori, Yasukochi, Takanori, Masutomo, Shun-ichi, Kawano, Keiichi, Terada, Yoshihiro, Yamada, Hidenori, Imoto, Taiji, "1H-NMR Study of the Intramolecular Interaction of a Substrate Analogue Covalently Attached to Aspartic Acid-101 in Lysozyme," J. Biochem. 109, 690-698 (1991). ; _Citation.Title ; 1H-NMR Study of the Intramolecular Interaction of a Substrate Analogue Covalently Attached to Aspartic Acid-101 in Lysozyme ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 109 _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 690 _Citation.Page_last 698 _Citation.Year 1991 _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 Tadashi Ueda . . . 1773 1 2 Yoshimasa Isakari . . . 1773 1 3 Hidenori Aoki . . . 1773 1 4 Takanori Yasukochi . . . 1773 1 5 Shun-ichi Masutomo . . . 1773 1 6 Keiichi Kawano . . . 1773 1 7 Yoshihiro Terada . . . 1773 1 8 Hidenori Yamada . . . 1773 1 9 Taiji Imoto . . . 1773 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_lysozyme _Assembly.Sf_category assembly _Assembly.Sf_framecode system_lysozyme _Assembly.Entry_ID 1773 _Assembly.ID 1 _Assembly.Name lysozyme _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 lysozyme 1 $lysozyme . . . . . . . . . 1773 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID lysozyme system 1773 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_lysozyme _Entity.Sf_category entity _Entity.Sf_framecode lysozyme _Entity.Entry_ID 1773 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name lysozyme _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; XXFXXXXLXXXMXXXXLXXY XXYXXXXWXXXXXFXXXFNT XXXXXXXXXXTXYXXLXXNX XWWCNXXXXXXXXXXXXXXX XXXXXXXIXXXVXXXXXIXX XXXXMXAWXXWXXXXXXXXX XXW ; _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 aMGG_D _Entity.Nonpolymer_comp_label $aMGG_D _Entity.Number_of_monomers 123 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 3.2.1.17 _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2008-03-03 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 . . BMRB 1771 . lysozyme . . . . . 100.00 28 100 100 4e-12 . . . . 1773 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID lysozyme common 1773 1 'lysosyme A101-alpha-O-methyl N-glycylglucosaminide' variant 1773 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 . X . 1773 1 2 . X . 1773 1 3 . PHE . 1773 1 4 . X . 1773 1 5 . X . 1773 1 6 . X . 1773 1 7 . X . 1773 1 8 . LEU . 1773 1 9 . X . 1773 1 10 . X . 1773 1 11 . X . 1773 1 12 . MET . 1773 1 13 . X . 1773 1 14 . X . 1773 1 15 . X . 1773 1 16 . X . 1773 1 17 . LEU . 1773 1 18 . X . 1773 1 19 . X . 1773 1 20 . TYR . 1773 1 21 . X . 1773 1 22 . X . 1773 1 23 . TYR . 1773 1 24 . X . 1773 1 25 . X . 1773 1 26 . X . 1773 1 27 . X . 1773 1 28 . TRP . 1773 1 29 . X . 1773 1 30 . X . 1773 1 31 . X . 1773 1 32 . X . 1773 1 33 . X . 1773 1 34 . PHE . 1773 1 35 . X . 1773 1 36 . X . 1773 1 37 . X . 1773 1 38 . PHE . 1773 1 39 . ASN . 1773 1 40 . THR . 1773 1 41 . X . 1773 1 42 . X . 1773 1 43 . X . 1773 1 44 . X . 1773 1 45 . X . 1773 1 46 . X . 1773 1 47 . X . 1773 1 48 . X . 1773 1 49 . X . 1773 1 50 . X . 1773 1 51 . THR . 1773 1 52 . X . 1773 1 53 . TYR . 1773 1 54 . X . 1773 1 55 . X . 1773 1 56 . LEU . 1773 1 57 . X . 1773 1 58 . X . 1773 1 59 . ASN . 1773 1 60 . X . 1773 1 61 . X . 1773 1 62 . TRP . 1773 1 63 . TRP . 1773 1 64 . CYS . 1773 1 65 . ASN . 1773 1 66 . X . 1773 1 67 . X . 1773 1 68 . X . 1773 1 69 . X . 1773 1 70 . X . 1773 1 71 . X . 1773 1 72 . X . 1773 1 73 . X . 1773 1 74 . X . 1773 1 75 . X . 1773 1 76 . X . 1773 1 77 . X . 1773 1 78 . X . 1773 1 79 . X . 1773 1 80 . X . 1773 1 81 . X . 1773 1 82 . X . 1773 1 83 . X . 1773 1 84 . X . 1773 1 85 . X . 1773 1 86 . X . 1773 1 87 . X . 1773 1 88 . ILE . 1773 1 89 . X . 1773 1 90 . X . 1773 1 91 . X . 1773 1 92 . VAL . 1773 1 93 . X . 1773 1 94 . X . 1773 1 95 . X . 1773 1 96 . X . 1773 1 97 . X . 1773 1 98 . ILE . 1773 1 99 . X . 1773 1 100 . X . 1773 1 101 . aMGG_D . 1773 1 102 . X . 1773 1 103 . X . 1773 1 104 . X . 1773 1 105 . MET . 1773 1 106 . X . 1773 1 107 . ALA . 1773 1 108 . TRP . 1773 1 109 . X . 1773 1 110 . X . 1773 1 111 . TRP . 1773 1 112 . X . 1773 1 113 . X . 1773 1 114 . X . 1773 1 115 . X . 1773 1 116 . X . 1773 1 117 . X . 1773 1 118 . X . 1773 1 119 . X . 1773 1 120 . X . 1773 1 121 . X . 1773 1 122 . X . 1773 1 123 . TRP . 1773 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 . X 1 1 1773 1 . X 2 2 1773 1 . PHE 3 3 1773 1 . X 4 4 1773 1 . X 5 5 1773 1 . X 6 6 1773 1 . X 7 7 1773 1 . LEU 8 8 1773 1 . X 9 9 1773 1 . X 10 10 1773 1 . X 11 11 1773 1 . MET 12 12 1773 1 . X 13 13 1773 1 . X 14 14 1773 1 . X 15 15 1773 1 . X 16 16 1773 1 . LEU 17 17 1773 1 . X 18 18 1773 1 . X 19 19 1773 1 . TYR 20 20 1773 1 . X 21 21 1773 1 . X 22 22 1773 1 . TYR 23 23 1773 1 . X 24 24 1773 1 . X 25 25 1773 1 . X 26 26 1773 1 . X 27 27 1773 1 . TRP 28 28 1773 1 . X 29 29 1773 1 . X 30 30 1773 1 . X 31 31 1773 1 . X 32 32 1773 1 . X 33 33 1773 1 . PHE 34 34 1773 1 . X 35 35 1773 1 . X 36 36 1773 1 . X 37 37 1773 1 . PHE 38 38 1773 1 . ASN 39 39 1773 1 . THR 40 40 1773 1 . X 41 41 1773 1 . X 42 42 1773 1 . X 43 43 1773 1 . X 44 44 1773 1 . X 45 45 1773 1 . X 46 46 1773 1 . X 47 47 1773 1 . X 48 48 1773 1 . X 49 49 1773 1 . X 50 50 1773 1 . THR 51 51 1773 1 . X 52 52 1773 1 . TYR 53 53 1773 1 . X 54 54 1773 1 . X 55 55 1773 1 . LEU 56 56 1773 1 . X 57 57 1773 1 . X 58 58 1773 1 . ASN 59 59 1773 1 . X 60 60 1773 1 . X 61 61 1773 1 . TRP 62 62 1773 1 . TRP 63 63 1773 1 . CYS 64 64 1773 1 . ASN 65 65 1773 1 . X 66 66 1773 1 . X 67 67 1773 1 . X 68 68 1773 1 . X 69 69 1773 1 . X 70 70 1773 1 . X 71 71 1773 1 . X 72 72 1773 1 . X 73 73 1773 1 . X 74 74 1773 1 . X 75 75 1773 1 . X 76 76 1773 1 . X 77 77 1773 1 . X 78 78 1773 1 . X 79 79 1773 1 . X 80 80 1773 1 . X 81 81 1773 1 . X 82 82 1773 1 . X 83 83 1773 1 . X 84 84 1773 1 . X 85 85 1773 1 . X 86 86 1773 1 . X 87 87 1773 1 . ILE 88 88 1773 1 . X 89 89 1773 1 . X 90 90 1773 1 . X 91 91 1773 1 . VAL 92 92 1773 1 . X 93 93 1773 1 . X 94 94 1773 1 . X 95 95 1773 1 . X 96 96 1773 1 . X 97 97 1773 1 . ILE 98 98 1773 1 . X 99 99 1773 1 . X 100 100 1773 1 . aMGG_D 101 101 1773 1 . X 102 102 1773 1 . X 103 103 1773 1 . X 104 104 1773 1 . MET 105 105 1773 1 . X 106 106 1773 1 . ALA 107 107 1773 1 . TRP 108 108 1773 1 . X 109 109 1773 1 . X 110 110 1773 1 . TRP 111 111 1773 1 . X 112 112 1773 1 . X 113 113 1773 1 . X 114 114 1773 1 . X 115 115 1773 1 . X 116 116 1773 1 . X 117 117 1773 1 . X 118 118 1773 1 . X 119 119 1773 1 . X 120 120 1773 1 . X 121 121 1773 1 . X 122 122 1773 1 . TRP 123 123 1773 1 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 1773 _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 $lysozyme . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . . . . 'egg white' . . . . . . . . . . . . . . . . 1773 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 1773 _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 $lysozyme . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1773 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_aMGG_D _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode aMGG_D _Chem_comp.Entry_ID 1773 _Chem_comp.ID aMGG_D _Chem_comp.Provenance . _Chem_comp.Name '4-(alpha-O-methyl N-glycylglucosaminidyl)-L-aspartic amide' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Paramagnetic . _Chem_comp.Aromatic . _Chem_comp.Formula . _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _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_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID '4-(alpha-O-methyl N-glycylglucosaminidyl)-L-aspartic amide' common 1773 aMGG_D aMGG_D abbreviation 1773 aMGG_D stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1773 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1773 _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 3.8 . na 1773 1 temperature 308 . K 1773 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1773 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer . _NMR_spectrometer.Model . _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength . save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 1773 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1773 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1773 _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 . p-dioxane . . . . . ppm 3.74 . . . . . . 1 $entry_citation . . 1 $entry_citation 1773 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1773 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _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 $sample_one . 1773 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 3 3 PHE HD1 H 1 6.99 . . 1 . . . . . . . . 1773 1 2 . 1 1 3 3 PHE HD2 H 1 6.99 . . 1 . . . . . . . . 1773 1 3 . 1 1 3 3 PHE HE1 H 1 7.18 . . 1 . . . . . . . . 1773 1 4 . 1 1 3 3 PHE HE2 H 1 7.18 . . 1 . . . . . . . . 1773 1 5 . 1 1 3 3 PHE HZ H 1 7.48 . . 1 . . . . . . . . 1773 1 6 . 1 1 20 20 TYR HD1 H 1 7.21 . . 1 . . . . . . . . 1773 1 7 . 1 1 20 20 TYR HD2 H 1 7.21 . . 1 . . . . . . . . 1773 1 8 . 1 1 20 20 TYR HE1 H 1 6.97 . . 1 . . . . . . . . 1773 1 9 . 1 1 20 20 TYR HE2 H 1 6.97 . . 1 . . . . . . . . 1773 1 10 . 1 1 23 23 TYR HD1 H 1 7.03 . . 1 . . . . . . . . 1773 1 11 . 1 1 23 23 TYR HD2 H 1 7.03 . . 1 . . . . . . . . 1773 1 12 . 1 1 23 23 TYR HE1 H 1 6.7 . . 1 . . . . . . . . 1773 1 13 . 1 1 23 23 TYR HE2 H 1 6.7 . . 1 . . . . . . . . 1773 1 14 . 1 1 28 28 TRP HD1 H 1 7.26 . . 1 . . . . . . . . 1773 1 15 . 1 1 28 28 TRP HE3 H 1 6.68 . . 1 . . . . . . . . 1773 1 16 . 1 1 28 28 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 1773 1 17 . 1 1 28 28 TRP HZ3 H 1 6.19 . . 1 . . . . . . . . 1773 1 18 . 1 1 28 28 TRP HH2 H 1 6.73 . . 1 . . . . . . . . 1773 1 19 . 1 1 34 34 PHE HD1 H 1 7.21 . . 1 . . . . . . . . 1773 1 20 . 1 1 34 34 PHE HD2 H 1 7.21 . . 1 . . . . . . . . 1773 1 21 . 1 1 34 34 PHE HE1 H 1 7.35 . . 1 . . . . . . . . 1773 1 22 . 1 1 34 34 PHE HE2 H 1 7.35 . . 1 . . . . . . . . 1773 1 23 . 1 1 34 34 PHE HZ H 1 7.51 . . 1 . . . . . . . . 1773 1 24 . 1 1 38 38 PHE HD1 H 1 6.94 . . 1 . . . . . . . . 1773 1 25 . 1 1 38 38 PHE HD2 H 1 6.94 . . 1 . . . . . . . . 1773 1 26 . 1 1 38 38 PHE HE1 H 1 7.45 . . 1 . . . . . . . . 1773 1 27 . 1 1 38 38 PHE HE2 H 1 7.45 . . 1 . . . . . . . . 1773 1 28 . 1 1 38 38 PHE HZ H 1 6.94 . . 1 . . . . . . . . 1773 1 29 . 1 1 53 53 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 1773 1 30 . 1 1 53 53 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 1773 1 31 . 1 1 53 53 TYR HE1 H 1 6.8 . . 1 . . . . . . . . 1773 1 32 . 1 1 53 53 TYR HE2 H 1 6.8 . . 1 . . . . . . . . 1773 1 33 . 1 1 62 62 TRP HD1 H 1 7.08 . . 1 . . . . . . . . 1773 1 34 . 1 1 62 62 TRP HZ2 H 1 7.42 . . 1 . . . . . . . . 1773 1 35 . 1 1 62 62 TRP HH2 H 1 7.15 . . 1 . . . . . . . . 1773 1 36 . 1 1 63 63 TRP HD1 H 1 7.68 . . 1 . . . . . . . . 1773 1 37 . 1 1 63 63 TRP HE3 H 1 7.78 . . 1 . . . . . . . . 1773 1 38 . 1 1 63 63 TRP HZ2 H 1 7.18 . . 1 . . . . . . . . 1773 1 39 . 1 1 63 63 TRP HZ3 H 1 6.71 . . 1 . . . . . . . . 1773 1 40 . 1 1 63 63 TRP HH2 H 1 6.86 . . 1 . . . . . . . . 1773 1 41 . 1 1 108 108 TRP HD1 H 1 7.1 . . 1 . . . . . . . . 1773 1 42 . 1 1 108 108 TRP HE3 H 1 7.37 . . 1 . . . . . . . . 1773 1 43 . 1 1 108 108 TRP HZ2 H 1 6.92 . . 1 . . . . . . . . 1773 1 44 . 1 1 108 108 TRP HZ3 H 1 6.46 . . 1 . . . . . . . . 1773 1 45 . 1 1 108 108 TRP HH2 H 1 7.26 . . 1 . . . . . . . . 1773 1 46 . 1 1 111 111 TRP HD1 H 1 7.03 . . 1 . . . . . . . . 1773 1 47 . 1 1 111 111 TRP HE3 H 1 7.25 . . 1 . . . . . . . . 1773 1 48 . 1 1 111 111 TRP HZ2 H 1 7.03 . . 1 . . . . . . . . 1773 1 49 . 1 1 111 111 TRP HZ3 H 1 7.03 . . 1 . . . . . . . . 1773 1 50 . 1 1 111 111 TRP HH2 H 1 7.35 . . 1 . . . . . . . . 1773 1 51 . 1 1 123 123 TRP HD1 H 1 7.54 . . 1 . . . . . . . . 1773 1 52 . 1 1 123 123 TRP HE3 H 1 7.5 . . 1 . . . . . . . . 1773 1 53 . 1 1 123 123 TRP HZ2 H 1 7.74 . . 1 . . . . . . . . 1773 1 54 . 1 1 123 123 TRP HZ3 H 1 7.13 . . 1 . . . . . . . . 1773 1 55 . 1 1 123 123 TRP HH2 H 1 7.09 . . 1 . . . . . . . . 1773 1 stop_ save_