data_1024 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1024 _Entry.Title ; Sequence-specific 1H-NMR assignments for the aromatic region of several biologically active, monomeric insulins including native human insulin ; _Entry.Type macromolecule _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 . _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 Melinda Roy . . . 1024 2 Robert Lee . W.-K. . 1024 3 Niels Kaarsholm . C. . 1024 4 Henning Thogersen . . . 1024 5 Jens Brange . . . 1024 6 M. Dunn . F. . 1024 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1024 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 4 1024 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 6 . . 2010-06-14 . revision BMRB 'Complete natural source information' 1024 5 . . 2008-09-30 . revision BMRB 'Updating non-standard residue' 1024 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1024 3 . . 1996-04-12 . revision BMRB 'Error corrected in abrreviations given to non-polymers' 1024 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1024 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1024 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1024 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Roy, Melinda, Lee, Robert W.-K., Kaarsholm, Niels C., Thogersen, Henning, Brange, Jens, Dunn, M.F., "Sequence-specific 1H-NMR assignments for the aromatic region of several biologically active, monomeric insulins including native human insulin," Biochim. Biophys. Acta 1053, 63-73 (1990). ; _Citation.Title ; Sequence-specific 1H-NMR assignments for the aromatic region of several biologically active, monomeric insulins including native human insulin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1053 _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 63 _Citation.Page_last 73 _Citation.Year 1990 _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 Melinda Roy . . . 1024 1 2 Robert Lee . W.-K. . 1024 1 3 Niels Kaarsholm . C. . 1024 1 4 Henning Thogersen . . . 1024 1 5 Jens Brange . . . 1024 1 6 M. Dunn . F. . 1024 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_insulin_A_chain _Assembly.Sf_category assembly _Assembly.Sf_framecode system_insulin_A_chain _Assembly.Entry_ID 1024 _Assembly.ID 1 _Assembly.Name 'insulin A chain' _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 'insulin A chain' 1 $insulin_A_chain . . . . . . . . . 1024 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'insulin A chain' system 1024 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_insulin_A_chain _Entity.Sf_category entity _Entity.Sf_framecode insulin_A_chain _Entity.Entry_ID 1024 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'insulin A chain' _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 ; GIVEQCCTSICSLXQLENYC NG ; _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.Nonpolymer_comp_label . _Entity.Number_of_monomers 22 _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 . _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 2005-12-09 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'insulin A chain' common 1024 1 Y14-mono-iodinated variant 1024 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 . 1024 1 2 . ILE . 1024 1 3 . VAL . 1024 1 4 . GLU . 1024 1 5 . GLN . 1024 1 6 . CYS . 1024 1 7 . CYS . 1024 1 8 . THR . 1024 1 9 . SER . 1024 1 10 . ILE . 1024 1 11 . CYS . 1024 1 12 . SER . 1024 1 13 . LEU . 1024 1 14 . IYR . 1024 1 15 . GLN . 1024 1 16 . LEU . 1024 1 17 . GLU . 1024 1 18 . ASN . 1024 1 19 . TYR . 1024 1 20 . CYS . 1024 1 21 . ASN . 1024 1 22 . GLY . 1024 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 1024 1 . ILE 2 2 1024 1 . VAL 3 3 1024 1 . GLU 4 4 1024 1 . GLN 5 5 1024 1 . CYS 6 6 1024 1 . CYS 7 7 1024 1 . THR 8 8 1024 1 . SER 9 9 1024 1 . ILE 10 10 1024 1 . CYS 11 11 1024 1 . SER 12 12 1024 1 . LEU 13 13 1024 1 . IYR 14 14 1024 1 . GLN 15 15 1024 1 . LEU 16 16 1024 1 . GLU 17 17 1024 1 . ASN 18 18 1024 1 . TYR 19 19 1024 1 . CYS 20 20 1024 1 . ASN 21 21 1024 1 . GLY 22 22 1024 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 1024 _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 $insulin_A_chain . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens generic . . . pancreas . . . . . . . . . . . . . . . . 1024 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 1024 _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 $insulin_A_chain . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1024 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_IYR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_IYR _Chem_comp.Entry_ID 1024 _Chem_comp.ID IYR _Chem_comp.Provenance PDB _Chem_comp.Name 3-IODO-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code IYR _Chem_comp.PDB_code IYR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code IYR _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/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 TYR _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 yes _Chem_comp.Formula 'C9 H10 I N O3' _Chem_comp.Formula_weight 307.085 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CF0 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID c1cc(c(cc1CC(C(=O)O)N)I)O SMILES 'OpenEye OEToolkits' 1.5.0 1024 IYR c1cc(c(cc1C[C@@H](C(=O)O)N)I)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 1024 IYR Ic1cc(ccc1O)CC(C(=O)O)N SMILES ACDLabs 10.04 1024 IYR InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1 InChI InChI 1.03 1024 IYR N[C@@H](Cc1ccc(O)c(I)c1)C(O)=O SMILES_CANONICAL CACTVS 3.341 1024 IYR N[CH](Cc1ccc(O)c(I)c1)C(O)=O SMILES CACTVS 3.341 1024 IYR UQTZMGFTRHFAAM-ZETCQYMHSA-N InChIKey InChI 1.03 1024 IYR 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)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 1024 IYR 3-iodo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 1024 IYR 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 N N N N . N . . N 0 . . . 1 no no . . . . 26.332 . 60.137 . 27.742 . 0.992 1.194 3.593 1 . 1024 IYR CA CA CA CA . C . . S 0 . . . 1 no no . . . . 25.434 . 58.972 . 27.828 . -0.235 0.409 3.406 2 . 1024 IYR CB CB CB CB . C . . N 0 . . . 1 no no . . . . 25.566 . 58.203 . 29.132 . 0.098 -0.894 2.678 3 . 1024 IYR CC CC CC CC . C . . N 0 . . . 1 yes no . . . . 25.897 . 56.930 . 28.599 . 0.702 -0.578 1.334 4 . 1024 IYR CD CD CD CD . C . . N 0 . . . 1 yes no . . . . 26.956 . 56.852 . 27.795 . -0.112 -0.444 0.226 5 . 1024 IYR CE CE CE CE . C . . N 0 . . . 1 yes no . . . . 27.313 . 55.695 . 27.264 . 0.439 -0.150 -1.006 6 . 1024 IYR IE IE IE IE . I . . N 0 . . . 1 no no . . . . 28.921 . 55.726 . 26.102 . -0.797 0.059 -2.684 7 . 1024 IYR CF CF CF CF . C . . N 0 . . . 1 yes no . . . . 26.644 . 54.537 . 27.513 . 1.812 0.000 -1.132 8 . 1024 IYR OF OF OF OF . O . . N 0 . . . 1 no no . . . . 27.071 . 53.317 . 26.907 . 2.358 0.285 -2.344 9 . 1024 IYR CG CG CG CG . C . . N 0 . . . 1 yes no . . . . 25.550 . 54.581 . 28.340 . 2.628 -0.139 -0.019 10 . 1024 IYR CH CH CH CH . C . . N 0 . . . 1 yes no . . . . 25.173 . 55.799 . 28.901 . 2.072 -0.428 1.211 11 . 1024 IYR C C C C . C . . N 0 . . . 1 no no . . . . 23.999 . 59.412 . 27.730 . -0.839 0.093 4.750 12 . 1024 IYR O O O O . O . . N 0 . . . 1 no no . . . . 23.424 . 59.426 . 26.634 . -0.127 -0.028 5.719 13 . 1024 IYR OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.400 . 59.745 . 28.757 . -2.168 -0.051 4.871 14 . 1024 IYR H H H H . H . . N 0 . . . 1 no no . . . . 26.243 . 60.653 . 26.866 . 1.415 1.292 2.683 15 . 1024 IYR H2 H2 H2 HN2 . H . . N 0 . . . 1 no yes . . . . 27.300 . 59.859 . 27.901 . 1.618 0.626 4.144 16 . 1024 IYR HA HA HA HA . H . . N 0 . . . 1 no no . . . . 25.730 . 58.308 . 26.982 . -0.947 0.984 2.814 17 . 1024 IYR HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 26.272 . 58.623 . 29.885 . 0.810 -1.468 3.271 18 . 1024 IYR HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 24.688 . 58.239 . 29.818 . -0.812 -1.476 2.540 19 . 1024 IYR HD HD HD HD . H . . N 0 . . . 1 no no . . . . 27.544 . 57.756 . 27.566 . -1.181 -0.562 0.325 20 . 1024 IYR HF HF HF HF . H . . N 0 . . . 1 no no . . . . 26.603 . 52.508 . 27.080 . 2.553 -0.561 -2.768 21 . 1024 IYR HG HG HG HG . H . . N 0 . . . 1 no no . . . . 24.985 . 53.656 . 28.549 . 3.698 -0.021 -0.114 22 . 1024 IYR HH HH HH HH . H . . N 0 . . . 1 no no . . . . 24.306 . 55.867 . 29.580 . 2.706 -0.537 2.078 23 . 1024 IYR HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 22.493 . 60.022 . 28.695 . -2.556 -0.254 5.734 24 . 1024 IYR 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 N CA no N 1 . 1024 IYR 2 . SING N H no N 2 . 1024 IYR 3 . SING N H2 no N 3 . 1024 IYR 4 . SING CA CB no N 4 . 1024 IYR 5 . SING CA C no N 5 . 1024 IYR 6 . SING CA HA no N 6 . 1024 IYR 7 . SING CB CC no N 7 . 1024 IYR 8 . SING CB HB2 no N 8 . 1024 IYR 9 . SING CB HB3 no N 9 . 1024 IYR 10 . DOUB CC CD yes N 10 . 1024 IYR 11 . SING CC CH yes N 11 . 1024 IYR 12 . SING CD CE yes N 12 . 1024 IYR 13 . SING CD HD no N 13 . 1024 IYR 14 . SING CE IE no N 14 . 1024 IYR 15 . DOUB CE CF yes N 15 . 1024 IYR 16 . SING CF OF no N 16 . 1024 IYR 17 . SING CF CG yes N 17 . 1024 IYR 18 . SING OF HF no N 18 . 1024 IYR 19 . DOUB CG CH yes N 19 . 1024 IYR 20 . SING CG HG no N 20 . 1024 IYR 21 . SING CH HH no N 21 . 1024 IYR 22 . DOUB C O no N 22 . 1024 IYR 23 . SING C OXT no N 23 . 1024 IYR 24 . SING OXT HXT no N 24 . 1024 IYR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1024 _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 1024 _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 10.6 . na 1024 1 temperature 298 . K 1024 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 1024 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 1024 _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 unknown unknown . 0 'spectrometer information not available' . . 1024 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 1024 _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 . . . . . . . . . . . . . . . . 1024 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 1024 _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 . DSS CH3 . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 1024 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 1024 _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 . 1024 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 19 19 TYR HD1 H 1 7.23 . . 1 . . . . . . . . 1024 1 2 . 1 1 19 19 TYR HD2 H 1 7.23 . . 1 . . . . . . . . 1024 1 3 . 1 1 19 19 TYR HE1 H 1 6.67 . . 1 . . . . . . . . 1024 1 4 . 1 1 19 19 TYR HE2 H 1 6.67 . . 1 . . . . . . . . 1024 1 stop_ save_