data_52357 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52357 _Entry.Title ; 3x DPR1 dipeptide repeat with sequence (L-Tyr, D-Pip3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-03-19 _Entry.Accession_date 2024-03-19 _Entry.Last_release_date 2024-03-20 _Entry.Original_release_date 2024-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignments for non-canonical dipeptide repeat DPR1 (L-Tyr, D-Pip)3 in acetonitrile-d3' _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.ORCID _Entry_author.Entry_ID 1 Theresa Ramelot . T. . 0000-0002-0335-1573 52357 2 Gaetano Montelione . T. . 0000-0002-9440-3059 52357 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52357 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 52357 '15N chemical shifts' 4 52357 '1H chemical shifts' 55 52357 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 . . 2024-10-15 2024-03-19 update BMRB 'update entry citation' 52357 1 . . 2024-09-10 2024-03-19 original author 'original release' 52357 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52357 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39231524 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Enumerative Discovery of Noncanonical Polypeptide Secondary Structures ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Am. Chem. Soc.' _Citation.Journal_name_full 'Journal of the American Chemical Society' _Citation.Journal_volume 146 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-5126 _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 25501 _Citation.Page_last 25512 _Citation.Year 2024 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Adam Moyer A. P. . . 52357 1 2 Theresa Ramelot T. A. . . 52357 1 3 Mariano Curti M. . . . 52357 1 4 Margaret Eastman M. A. . . 52357 1 5 Alex Kang A. . . . 52357 1 6 Asim Bera A. K. . . 52357 1 7 Roberto Tejero R. . . . 52357 1 8 Patrick Salveson P. J. . . 52357 1 9 Carles Curutchet C. . . . 52357 1 10 Elisabet Romero E. . . . 52357 1 11 Gaetano Montelione G. T. . . 52357 1 12 David Baker D. . . . 52357 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'non-canonical amino acids, dipeptide repeat, peptide design' 52357 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52357 _Assembly.ID 1 _Assembly.Name DPR1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states yes _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 DPR1 1 $entity_1 . . yes native no no . . . 52357 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52357 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; GYXYXYXX ; _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 yes _Entity.Nstd_chirality yes _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 'Designed dipeptide repeat' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID none 52357 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 . 52357 1 2 . TYR . 52357 1 3 . CPI . 52357 1 4 . TYR . 52357 1 5 . CPI . 52357 1 6 . TYR . 52357 1 7 . CPI . 52357 1 8 . NH2 . 52357 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 52357 1 . TYR 2 2 52357 1 . CPI 3 3 52357 1 . TYR 4 4 52357 1 . CPI 5 5 52357 1 . TYR 6 6 52357 1 . CPI 7 7 52357 1 . NH2 8 8 52357 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52357 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . . synthetic . . . . . . . . . . . . . . . . . . . . . 'Synthesized WuXi AppTec.' 52357 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52357 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'WuXi AppTec' 52357 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CPI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CPI _Chem_comp.Entry_ID 52357 _Chem_comp.ID CPI _Chem_comp.Provenance PDB _Chem_comp.Name 6-CARBOXYPIPERIDINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code CPI _Chem_comp.PDB_code CPI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code X _Chem_comp.Three_letter_code CPI _Chem_comp.Number_atoms_all 20 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 _Chem_comp.Mon_nstd_flag no _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 H11 N O2' _Chem_comp.Formula_weight 129.157 _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 1EOJ _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 C1CCNC(C1)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 52357 CPI C1CCN[C@H](C1)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 52357 CPI HXEACLLIILLPRG-RXMQYKEDSA-N InChIKey InChI 1.03 52357 CPI InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1 InChI InChI 1.03 52357 CPI O=C(O)C1NCCCC1 SMILES ACDLabs 12.01 52357 CPI OC(=O)[C@H]1CCCCN1 SMILES_CANONICAL CACTVS 3.370 52357 CPI OC(=O)[CH]1CCCCN1 SMILES CACTVS 3.370 52357 CPI 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 '(2R)-piperidine-2-carboxylic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 52357 CPI '(2R)-piperidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 52357 CPI 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 N1 . N . . N 0 . . . 1 N N . . . . 17.321 . 16.825 . 20.569 . -0.451 -1.193 0.088 1 . 52357 CPI CE CE CE C2 . C . . N 0 . . . 1 N N . . . . 18.085 . 18.075 . 20.767 . -1.864 -1.122 0.483 2 . 52357 CPI CD CD CD C3 . C . . N 0 . . . 1 N N . . . . 19.501 . 17.661 . 20.756 . -2.563 -0.017 -0.313 3 . 52357 CPI CG CG CG C4 . C . . N 0 . . . 1 N N . . . . 19.674 . 17.312 . 19.403 . -1.869 1.320 -0.039 4 . 52357 CPI CB CB CB C5 . C . . N 0 . . . 1 N N . . . . 18.893 . 16.165 . 18.923 . -0.389 1.204 -0.414 5 . 52357 CPI CA CA CA C6 . C . . R 0 . . . 1 N N . . . . 17.377 . 16.317 . 19.193 . 0.247 0.064 0.385 6 . 52357 CPI C C C C . C . . N 0 . . . 1 N N . . . . 16.680 . 17.305 . 18.245 . 1.699 -0.067 0.004 7 . 52357 CPI O O O O . O . . N 0 . . . 1 N N . . . . 15.870 . 18.069 . 18.711 . 2.045 -0.922 -0.776 8 . 52357 CPI H H H HN1 . H . . N 0 . . . 1 N Y . . . . 17.703 . 16.127 . 21.175 . 0.009 -1.975 0.529 9 . 52357 CPI HE2 HE2 HE2 H21 . H . . N 0 . . . 1 N N . . . . 17.878 . 18.795 . 19.962 . -2.347 -2.077 0.280 10 . 52357 CPI HE3 HE3 HE3 H22 . H . . N 0 . . . 1 N N . . . . 17.821 . 18.552 . 21.723 . -1.932 -0.900 1.548 11 . 52357 CPI HD2 HD2 HD2 H31 . H . . N 0 . . . 1 N N . . . . 20.176 . 18.472 . 21.068 . -2.507 -0.245 -1.377 12 . 52357 CPI HD3 HD3 HD3 H32 . H . . N 0 . . . 1 N N . . . . 19.695 . 16.816 . 21.433 . -3.607 0.046 -0.008 13 . 52357 CPI HG2 HG2 HG2 H41 . H . . N 0 . . . 1 N N . . . . 19.378 . 18.184 . 18.801 . -2.336 2.102 -0.638 14 . 52357 CPI HG3 HG3 HG3 H42 . H . . N 0 . . . 1 N N . . . . 20.737 . 17.065 . 19.263 . -1.958 1.567 1.019 15 . 52357 CPI HB2 HB2 HB2 H51 . H . . N 0 . . . 1 N N . . . . 19.044 . 16.072 . 17.837 . -0.299 0.995 -1.480 16 . 52357 CPI HB3 HB3 HB3 H52 . H . . N 0 . . . 1 N N . . . . 19.249 . 15.262 . 19.441 . 0.120 2.139 -0.182 17 . 52357 CPI HA HA HA H6 . H . . N 0 . . . 1 N N . . . . 16.854 . 15.362 . 19.037 . 0.169 0.280 1.450 18 . 52357 CPI OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 17.001 . 17.300 . 16.943 . 2.609 0.767 0.531 19 . 52357 CPI HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 16.501 . 17.969 . 16.491 . 3.529 0.645 0.257 20 . 52357 CPI 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 CE N N 1 . 52357 CPI 2 . SING N CA N N 2 . 52357 CPI 3 . SING N H N N 3 . 52357 CPI 4 . SING CE CD N N 4 . 52357 CPI 5 . SING CE HE2 N N 5 . 52357 CPI 6 . SING CE HE3 N N 6 . 52357 CPI 7 . SING CD CG N N 7 . 52357 CPI 8 . SING CD HD2 N N 8 . 52357 CPI 9 . SING CD HD3 N N 9 . 52357 CPI 10 . SING CG CB N N 10 . 52357 CPI 11 . SING CG HG2 N N 11 . 52357 CPI 12 . SING CG HG3 N N 12 . 52357 CPI 13 . SING CB CA N N 13 . 52357 CPI 14 . SING CB HB2 N N 14 . 52357 CPI 15 . SING CB HB3 N N 15 . 52357 CPI 16 . SING CA C N N 16 . 52357 CPI 17 . SING CA HA N N 17 . 52357 CPI 18 . DOUB C O N N 18 . 52357 CPI 19 . SING C OXT N N 19 . 52357 CPI 20 . SING OXT HXT N N 20 . 52357 CPI stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 52357 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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 InChI=1/H3N/h1H3 InChI InChI 1.02b 52357 NH2 N SMILES ACDLabs 10.04 52357 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 52357 NH2 [NH2] SMILES CACTVS 3.341 52357 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 52357 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 52357 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 52357 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 52357 NH2 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 52357 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 52357 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 52357 NH2 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 HN1 N N 1 . 52357 NH2 2 . SING N HN2 N N 2 . 52357 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52357 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '~2 mg in 100% acetonitrile-d3' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% CD3CN' _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 DPR1 'natural abundance' . . 1 $entity_1 . . 3 . . mg/mL 1 . . . 52357 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 1 _Sample_condition_list.Name temp-283K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 1 pressure 1 . atm 52357 1 temperature 283 1 K 52357 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 2 _Sample_condition_list.Name temp-298 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 2 pressure 1 . atm 52357 2 temperature 298 1 K 52357 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 3 _Sample_condition_list.Name temp-323K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 3 pressure 1 . atm 52357 3 temperature 323 1 K 52357 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 4 _Sample_condition_list.Name temp-288 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 4 pressure 1 . atm 52357 4 temperature 288 1 K 52357 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 5 _Sample_condition_list.Name temp-308K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 5 pressure 1 . atm 52357 5 temperature 308 1 K 52357 5 stop_ save_ save_sample_conditions_6 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_6 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 6 _Sample_condition_list.Name temp-318K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 6 pressure 1 . atm 52357 6 temperature 318 1 K 52357 6 stop_ save_ save_sample_conditions_7 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_7 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 7 _Sample_condition_list.Name temp-328K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 7 pressure 1 . atm 52357 7 temperature 328 1 K 52357 7 stop_ save_ save_sample_conditions_8 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_8 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 8 _Sample_condition_list.Name temp-338K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 8 pressure 1 . atm 52357 8 temperature 338 1 K 52357 8 stop_ save_ save_sample_conditions_9 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_9 _Sample_condition_list.Entry_ID 52357 _Sample_condition_list.ID 9 _Sample_condition_list.Name temp-348K _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0 mM 52357 9 pressure 1 . atm 52357 9 temperature 348 1 K 52357 9 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52357 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.9 _Software.DOI . _Software.Details 'Bruker NMR acquisition software' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52357 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52357 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 10.9 _Software.DOI . _Software.Details 'Frank Delaglio' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data processing' . 52357 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52357 _Software.ID 3 _Software.Type . _Software.Name POKY _Software.Version 20220114 _Software.DOI . _Software.Details ; Woonghee Lee https://sites.google.com/view/pokynmr ; loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52357 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52357 _Software.ID 4 _Software.Type . _Software.Name PDBStat _Software.Version 5.21 _Software.DOI . _Software.Details 'Roberto Tejero' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak simulation' . 52357 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52357 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 600MHz-Pharaoh _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52357 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 2 '2D 1H-1H NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 3 '2D 1H-13C HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 4 '2D 1H-1H NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 5 '2D 1H-13C HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 6 '2D 1H-1H NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 7 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 8 '2D 1H-1H ROESY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 9 '2D 1H-1H COSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 10 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 11 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 12 '2D 13C-HSQC-TOCSY' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 13 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 14 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 15 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 6 $sample_conditions_6 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 16 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 7 $sample_conditions_7 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 17 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 8 $sample_conditions_8 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 18 '1D 1H' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 9 $sample_conditions_9 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52357 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 298.zip . 'NMR experiment directory' . . 52357 1 2 '2D 1H-1H NOESY' 50-283K.zip . 'NMR experiment directory' . . 52357 1 3 '2D 1H-13C HSQC' 120-283K.zip . 'NMR experiment directory' . . 52357 1 4 '2D 1H-1H NOESY' 50-323K.zip . 'NMR experiment directory' . . 52357 1 5 '2D 1H-13C HSQC' 120-323K.zip . 'NMR experiment directory' . . 52357 1 6 '2D 1H-1H NOESY' 50-298K.zip . 'NMR experiment directory' . . 52357 1 7 '2D 1H-13C HSQC' 20-298K.zip . 'NMR experiment directory' . . 52357 1 8 '2D 1H-1H ROESY' 52.zip . 'NMR experiment directory' . . 52357 1 9 '2D 1H-1H COSY' 60.zip . 'NMR experiment directory' . . 52357 1 10 '2D 1H-15N HSQC' 7.zip . 'NMR experiment directory' . . 52357 1 11 '2D 1H-1H TOCSY' 80.zip . 'NMR experiment directory' . . 52357 1 12 '2D 13C-HSQC-TOCSY' 90.zip . 'NMR experiment directory' . . 52357 1 13 '1D 1H' 288.zip . 'NMR experiment directory' . . 52357 1 14 '1D 1H' 308.zip . 'NMR experiment directory' . . 52357 1 15 '1D 1H' 318.zip . 'NMR experiment directory' . . 52357 1 16 '1D 1H' 328.zip . 'NMR experiment directory' . . 52357 1 17 '1D 1H' 338.zip . 'NMR experiment directory' . . 52357 1 18 '1D 1H' 348.zip . 'NMR experiment directory' . . 52357 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52357 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl protons' . . . . ppm 0.00 internal indirect . . . . . . 52357 1 H 1 TMS 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 52357 1 N 15 TMS 'methyl protons' . . . . ppm 0.00 internal indirect . . . . . . 52357 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52357 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_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 '1D 1H' . . . 52357 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52357 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 HA2 H 1 3.62 0.02 . 2 . . . . . 1 GLY HA2 . 52357 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.62 0.02 . 2 . . . . . 1 GLY HA3 . 52357 1 3 . 1 . 1 1 1 GLY CA C 13 40.6 0.2 . 1 . . . . . 1 GLY CA . 52357 1 4 . 1 . 1 2 2 TYR H H 1 7.45 0.02 . 3 . . . . . 2 TYR H . 52357 1 5 . 1 . 1 2 2 TYR HA H 1 4.84 0.02 . 1 . . . . . 2 TYR HA . 52357 1 6 . 1 . 1 2 2 TYR HB2 H 1 2.85 0.02 . 2 . . . . . 2 TYR HB2 . 52357 1 7 . 1 . 1 2 2 TYR HB3 H 1 2.97 0.02 . 2 . . . . . 2 TYR HB3 . 52357 1 8 . 1 . 1 2 2 TYR HD1 H 1 7.06 0.02 . 3 . . . . . 2 TYR HD1 . 52357 1 9 . 1 . 1 2 2 TYR HD2 H 1 7.06 0.02 . 3 . . . . . 2 TYR HD2 . 52357 1 10 . 1 . 1 2 2 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 2 TYR HE1 . 52357 1 11 . 1 . 1 2 2 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 2 TYR HE2 . 52357 1 12 . 1 . 1 2 2 TYR CA C 13 51.1 0.2 . 1 . . . . . 2 TYR CA . 52357 1 13 . 1 . 1 2 2 TYR CB C 13 36.3 0.2 . 1 . . . . . 2 TYR CB . 52357 1 14 . 1 . 1 2 2 TYR CD1 C 13 130.6 0.2 . 3 . . . . . 2 TYR CD1 . 52357 1 15 . 1 . 1 2 2 TYR CD2 C 13 130.6 0.2 . 3 . . . . . 2 TYR CD2 . 52357 1 16 . 1 . 1 2 2 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 2 TYR CE1 . 52357 1 17 . 1 . 1 2 2 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 2 TYR CE2 . 52357 1 18 . 1 . 1 2 2 TYR N N 15 120.8 0.2 . 1 . . . . . 2 TYR N . 52357 1 19 . 1 . 1 3 3 CPI HA H 1 5.10 0.02 . 1 . . . . . 3 CPI HA . 52357 1 20 . 1 . 1 3 3 CPI HB2 H 1 1.20 0.02 . 2 . . . . . 3 CPI HB2 . 52357 1 21 . 1 . 1 3 3 CPI HB3 H 1 2.17 0.02 . 2 . . . . . 3 CPI HB3 . 52357 1 22 . 1 . 1 3 3 CPI HG2 H 1 1.42 0.02 . 2 . . . . . 3 CPI HG2 . 52357 1 23 . 1 . 1 3 3 CPI HG3 H 1 1.32 0.02 . 2 . . . . . 3 CPI HG3 . 52357 1 24 . 1 . 1 3 3 CPI HD2 H 1 0.74 0.02 . 2 . . . . . 3 CPI HD2 . 52357 1 25 . 1 . 1 3 3 CPI HD3 H 1 1.41 0.02 . 2 . . . . . 3 CPI HD3 . 52357 1 26 . 1 . 1 3 3 CPI HE2 H 1 3.70 0.02 . 2 . . . . . 3 CPI HE2 . 52357 1 27 . 1 . 1 3 3 CPI HE3 H 1 2.88 0.02 . 2 . . . . . 3 CPI HE3 . 52357 1 28 . 1 . 1 3 3 CPI CA C 13 52.4 0.2 . 1 . . . . . 3 CPI CA . 52357 1 29 . 1 . 1 3 3 CPI CB C 13 24.8 0.2 . 1 . . . . . 3 CPI CB . 52357 1 30 . 1 . 1 3 3 CPI CG C 13 20.3 0.2 . 1 . . . . . 3 CPI CG . 52357 1 31 . 1 . 1 3 3 CPI CD C 13 24.6 0.2 . 1 . . . . . 3 CPI CD . 52357 1 32 . 1 . 1 3 3 CPI CE C 13 43.7 0.2 . 1 . . . . . 3 CPI CE . 52357 1 33 . 1 . 1 4 4 TYR H H 1 6.95 0.02 . 3 . . . . . 4 TYR H . 52357 1 34 . 1 . 1 4 4 TYR HA H 1 4.90 0.02 . 1 . . . . . 4 TYR HA . 52357 1 35 . 1 . 1 4 4 TYR HB2 H 1 2.85 0.02 . 2 . . . . . 4 TYR HB2 . 52357 1 36 . 1 . 1 4 4 TYR HB3 H 1 2.85 0.02 . 2 . . . . . 4 TYR HB3 . 52357 1 37 . 1 . 1 4 4 TYR HD1 H 1 7.00 0.02 . 3 . . . . . 4 TYR HD1 . 52357 1 38 . 1 . 1 4 4 TYR HD2 H 1 7.00 0.02 . 3 . . . . . 4 TYR HD2 . 52357 1 39 . 1 . 1 4 4 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 4 TYR HE1 . 52357 1 40 . 1 . 1 4 4 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 4 TYR HE2 . 52357 1 41 . 1 . 1 4 4 TYR CA C 13 50.8 0.2 . 1 . . . . . 4 TYR CA . 52357 1 42 . 1 . 1 4 4 TYR CB C 13 37.3 0.2 . 1 . . . . . 4 TYR CB . 52357 1 43 . 1 . 1 4 4 TYR CD1 C 13 130.7 0.2 . 3 . . . . . 4 TYR CD1 . 52357 1 44 . 1 . 1 4 4 TYR CD2 C 13 130.7 0.2 . 3 . . . . . 4 TYR CD2 . 52357 1 45 . 1 . 1 4 4 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 4 TYR CE1 . 52357 1 46 . 1 . 1 4 4 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 4 TYR CE2 . 52357 1 47 . 1 . 1 4 4 TYR N N 15 115.8 0.2 . 1 . . . . . 4 TYR N . 52357 1 48 . 1 . 1 5 5 CPI HA H 1 4.90 0.02 . 1 . . . . . 5 CPI HA . 52357 1 49 . 1 . 1 5 5 CPI HB2 H 1 1.46 0.02 . 2 . . . . . 5 CPI HB2 . 52357 1 50 . 1 . 1 5 5 CPI HB3 H 1 1.99 0.02 . 2 . . . . . 5 CPI HB3 . 52357 1 51 . 1 . 1 5 5 CPI HG2 H 1 1.47 0.02 . 2 . . . . . 5 CPI HG2 . 52357 1 52 . 1 . 1 5 5 CPI HG3 H 1 1.23 0.02 . 2 . . . . . 5 CPI HG3 . 52357 1 53 . 1 . 1 5 5 CPI HD2 H 1 0.93 0.02 . 2 . . . . . 5 CPI HD2 . 52357 1 54 . 1 . 1 5 5 CPI HD3 H 1 1.49 0.02 . 2 . . . . . 5 CPI HD3 . 52357 1 55 . 1 . 1 5 5 CPI HE2 H 1 3.64 0.02 . 2 . . . . . 5 CPI HE2 . 52357 1 56 . 1 . 1 5 5 CPI HE3 H 1 3.35 0.02 . 2 . . . . . 5 CPI HE3 . 52357 1 57 . 1 . 1 5 5 CPI CA C 13 52.5 0.2 . 1 . . . . . 5 CPI CA . 52357 1 58 . 1 . 1 5 5 CPI CB C 13 26.8 0.2 . 1 . . . . . 5 CPI CB . 52357 1 59 . 1 . 1 5 5 CPI CG C 13 19.7 0.2 . 1 . . . . . 5 CPI CG . 52357 1 60 . 1 . 1 5 5 CPI CD C 13 24.2 0.2 . 1 . . . . . 5 CPI CD . 52357 1 61 . 1 . 1 5 5 CPI CE C 13 43.7 0.2 . 1 . . . . . 5 CPI CE . 52357 1 62 . 1 . 1 6 6 TYR H H 1 8.21 0.02 . 3 . . . . . 6 TYR H . 52357 1 63 . 1 . 1 6 6 TYR HA H 1 4.73 0.02 . 1 . . . . . 6 TYR HA . 52357 1 64 . 1 . 1 6 6 TYR HB2 H 1 2.86 0.02 . 2 . . . . . 6 TYR HB2 . 52357 1 65 . 1 . 1 6 6 TYR HB3 H 1 2.86 0.02 . 2 . . . . . 6 TYR HB3 . 52357 1 66 . 1 . 1 6 6 TYR HD1 H 1 7.04 0.02 . 3 . . . . . 6 TYR HD1 . 52357 1 67 . 1 . 1 6 6 TYR HD2 H 1 7.04 0.02 . 3 . . . . . 6 TYR HD2 . 52357 1 68 . 1 . 1 6 6 TYR HE1 H 1 6.73 0.02 . 3 . . . . . 6 TYR HE1 . 52357 1 69 . 1 . 1 6 6 TYR HE2 H 1 6.73 0.02 . 3 . . . . . 6 TYR HE2 . 52357 1 70 . 1 . 1 6 6 TYR CA C 13 51.3 0.2 . 1 . . . . . 6 TYR CA . 52357 1 71 . 1 . 1 6 6 TYR CB C 13 36.0 0.2 . 1 . . . . . 6 TYR CB . 52357 1 72 . 1 . 1 6 6 TYR CD1 C 13 130.7 0.2 . 3 . . . . . 6 TYR CD1 . 52357 1 73 . 1 . 1 6 6 TYR CD2 C 13 130.7 0.2 . 3 . . . . . 6 TYR CD2 . 52357 1 74 . 1 . 1 6 6 TYR CE1 C 13 115.2 0.2 . 3 . . . . . 6 TYR CE1 . 52357 1 75 . 1 . 1 6 6 TYR CE2 C 13 115.2 0.2 . 3 . . . . . 6 TYR CE2 . 52357 1 76 . 1 . 1 6 6 TYR N N 15 121.9 0.2 . 1 . . . . . 6 TYR N . 52357 1 77 . 1 . 1 7 7 CPI HA H 1 4.98 0.02 . 1 . . . . . 7 CPI HA . 52357 1 78 . 1 . 1 7 7 CPI HB2 H 1 1.13 0.02 . 2 . . . . . 7 CPI HB2 . 52357 1 79 . 1 . 1 7 7 CPI HB3 H 1 2.17 0.02 . 2 . . . . . 7 CPI HB3 . 52357 1 80 . 1 . 1 7 7 CPI HG2 H 1 1.40 0.02 . 2 . . . . . 7 CPI HG2 . 52357 1 81 . 1 . 1 7 7 CPI HG3 H 1 1.19 0.02 . 2 . . . . . 7 CPI HG3 . 52357 1 82 . 1 . 1 7 7 CPI HD2 H 1 0.41 0.02 . 2 . . . . . 7 CPI HD2 . 52357 1 83 . 1 . 1 7 7 CPI HD3 H 1 1.29 0.02 . 2 . . . . . 7 CPI HD3 . 52357 1 84 . 1 . 1 7 7 CPI HE2 H 1 3.61 0.02 . 2 . . . . . 7 CPI HE2 . 52357 1 85 . 1 . 1 7 7 CPI HE3 H 1 2.93 0.02 . 2 . . . . . 7 CPI HE3 . 52357 1 86 . 1 . 1 7 7 CPI CA C 13 52.5 0.2 . 1 . . . . . 7 CPI CA . 52357 1 87 . 1 . 1 7 7 CPI CB C 13 24.9 0.2 . 1 . . . . . 7 CPI CB . 52357 1 88 . 1 . 1 7 7 CPI CG C 13 20.1 0.2 . 1 . . . . . 7 CPI CG . 52357 1 89 . 1 . 1 7 7 CPI CD C 13 24.3 0.2 . 1 . . . . . 7 CPI CD . 52357 1 90 . 1 . 1 7 7 CPI CE C 13 43.7 0.2 . 1 . . . . . 7 CPI CE . 52357 1 91 . 1 . 1 8 8 NH2 H1 H 1 5.63 0.02 . 2 . . . . . 8 NH2 H1 . 52357 1 92 . 1 . 1 8 8 NH2 H2 H 1 6.78 0.02 . 2 . . . . . 8 NH2 H2 . 52357 1 93 . 1 . 1 8 8 NH2 N N 15 99.3 0.2 . 1 . . . . . 8 NH2 N . 52357 1 stop_ save_