data_30726 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30726 _Entry.Title ; Structure of the C-terminal Domain of RAGE and Its Inhibitor ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-02-21 _Entry.Accession_date 2020-02-21 _Entry.Last_release_date 2020-05-06 _Entry.Original_release_date 2020-05-06 _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 NMR' _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 . _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 L. Ramirez L. . . . 30726 2 A. Shekhtman A. . . . 30726 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Complex . 30726 Diabetes . 30726 Inflammation . 30726 Inhibitor . 30726 'Receptor for Advanced Glycated End Products' . 30726 'SIGNALING PROTEIN' . 30726 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30726 spectral_peak_list 1 30726 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 112 30726 '15N chemical shifts' 40 30726 '1H chemical shifts' 231 30726 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 . . 2023-03-03 2020-02-21 update BMRB 'update entry citation' 30726 1 . . 2021-02-20 2020-02-21 original author 'original release' 30726 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6VXG 'BMRB Entry Tracking System' 30726 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30726 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 22194616 _Citation.DOI 10.1074/jbc.M111.277731 _Citation.Full_citation . _Citation.Title ; Signal transduction in receptor for advanced glycation end products (RAGE): solution structure of C-terminal rage (ctRAGE) and its binding to mDia1. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 287 _Citation.Journal_issue 7 _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _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 5133 _Citation.Page_last 5144 _Citation.Year 2012 _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 V. Rai V. . . . 30726 1 2 A. Maldonado A. Y. . . 30726 1 3 D. Burz D. S. . . 30726 1 4 S. Reverdatto S. . . . 30726 1 5 S. Yan S. F. . . 30726 1 6 A. Schmidt A. M. . . 30726 1 7 A. Shekhtman A. . . . 30726 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 30726 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34818060 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Small-molecule antagonism of the interaction of the RAGE cytoplasmic domain with DIAPH1 reduces diabetic complications in mice ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Transl. Med.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 621 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 eabf7084 _Citation.Page_last eabf7084 _Citation.Year 2021 _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 Michaele Manigrasso M. B. . . 30726 2 2 Piul Rabbani P. . . . 30726 2 3 Lander Egana-Gorrono L. . . . 30726 2 4 Nosirudeen Quadri N. . . . 30726 2 5 Laura Frye L. . . . 30726 2 6 Boyan Zhou B. . . . 30726 2 7 Sergey Reverdatto S. . . . 30726 2 8 Lisa Ramirez L. S. . . 30726 2 9 Stephen Dansereau S. . . . 30726 2 10 Jinhong Pan J. . . . 30726 2 11 Huilin Li H. . . . 30726 2 12 Vivette D'Agati V. D. . . 30726 2 13 Ravichandran Ramasamy R. . . . 30726 2 14 Robert DeVita R. J. . . 30726 2 15 Alexander Shekhtman A. . . . 30726 2 16 Ann Schmidt A. M. . . 30726 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30726 _Assembly.ID 1 _Assembly.Name 'Advanced glycosylation end product-specific receptor' _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 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 unit_1 1 $entity_1 A A yes . . . . . . 30726 1 2 unit_2 2 $entity_RQV B A no . . . . . . 30726 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30726 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MWQRRQRRGEERKAPENQEE EEERAELNQSEEPEAGESST GGP ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 43 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'C-terminal residues 363-404' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5035.241 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Receptor for advanced glycosylation end products' common 30726 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 . MET . 30726 1 2 . TRP . 30726 1 3 . GLN . 30726 1 4 . ARG . 30726 1 5 . ARG . 30726 1 6 . GLN . 30726 1 7 . ARG . 30726 1 8 . ARG . 30726 1 9 . GLY . 30726 1 10 . GLU . 30726 1 11 . GLU . 30726 1 12 . ARG . 30726 1 13 . LYS . 30726 1 14 . ALA . 30726 1 15 . PRO . 30726 1 16 . GLU . 30726 1 17 . ASN . 30726 1 18 . GLN . 30726 1 19 . GLU . 30726 1 20 . GLU . 30726 1 21 . GLU . 30726 1 22 . GLU . 30726 1 23 . GLU . 30726 1 24 . ARG . 30726 1 25 . ALA . 30726 1 26 . GLU . 30726 1 27 . LEU . 30726 1 28 . ASN . 30726 1 29 . GLN . 30726 1 30 . SER . 30726 1 31 . GLU . 30726 1 32 . GLU . 30726 1 33 . PRO . 30726 1 34 . GLU . 30726 1 35 . ALA . 30726 1 36 . GLY . 30726 1 37 . GLU . 30726 1 38 . SER . 30726 1 39 . SER . 30726 1 40 . THR . 30726 1 41 . GLY . 30726 1 42 . GLY . 30726 1 43 . PRO . 30726 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 . MET 1 1 30726 1 . TRP 2 2 30726 1 . GLN 3 3 30726 1 . ARG 4 4 30726 1 . ARG 5 5 30726 1 . GLN 6 6 30726 1 . ARG 7 7 30726 1 . ARG 8 8 30726 1 . GLY 9 9 30726 1 . GLU 10 10 30726 1 . GLU 11 11 30726 1 . ARG 12 12 30726 1 . LYS 13 13 30726 1 . ALA 14 14 30726 1 . PRO 15 15 30726 1 . GLU 16 16 30726 1 . ASN 17 17 30726 1 . GLN 18 18 30726 1 . GLU 19 19 30726 1 . GLU 20 20 30726 1 . GLU 21 21 30726 1 . GLU 22 22 30726 1 . GLU 23 23 30726 1 . ARG 24 24 30726 1 . ALA 25 25 30726 1 . GLU 26 26 30726 1 . LEU 27 27 30726 1 . ASN 28 28 30726 1 . GLN 29 29 30726 1 . SER 30 30 30726 1 . GLU 31 31 30726 1 . GLU 32 32 30726 1 . PRO 33 33 30726 1 . GLU 34 34 30726 1 . ALA 35 35 30726 1 . GLY 36 36 30726 1 . GLU 37 37 30726 1 . SER 38 38 30726 1 . SER 39 39 30726 1 . THR 40 40 30726 1 . GLY 41 41 30726 1 . GLY 42 42 30726 1 . PRO 43 43 30726 1 stop_ save_ save_entity_RQV _Entity.Sf_category entity _Entity.Sf_framecode entity_RQV _Entity.Entry_ID 30726 _Entity.ID 2 _Entity.BMRB_code RQV _Entity.Name entity_RQV _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID RQV _Entity.Nonpolymer_comp_label $chem_comp_RQV _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 388.462 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide BMRB 30726 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide BMRB 30726 2 RQV 'Three letter code' 30726 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 RQV $chem_comp_RQV 30726 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30726 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'AGER, RAGE' . 30726 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 30726 _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 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30726 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RQV _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RQV _Chem_comp.Entry_ID 30726 _Chem_comp.ID RQV _Chem_comp.Provenance PDB _Chem_comp.Name N-(4-{7-cyano-4-[(morpholin-4-yl)methyl]quinolin-2-yl}phenyl)acetamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RQV _Chem_comp.PDB_code RQV _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-02-25 _Chem_comp.Modified_date 2020-02-25 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RQV _Chem_comp.Number_atoms_all 53 _Chem_comp.Number_atoms_nh 29 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C23H24N4O2/c1-16(28)25-20-5-3-18(4-6-20)22-13-19(15-27-8-10-29-11-9-27)21-7-2-17(14-24)12-23(21)26-22/h2-7,12-13,17,26H,8-11,15H2,1H3,(H,25,28)/t17-/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 . _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 'C23 H24 N4 O2' _Chem_comp.Formula_weight 388.462 _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 6VXG _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 C1(C#N)C=CC=2C(=C1)NC(=CC=2CN3CCOCC3)c4ccc(NC(=O)C)cc4 SMILES ACDLabs 12.01 30726 RQV CC(=O)Nc1ccc(cc1)C2=CC(=C3C=CC(C=C3N2)C#N)CN4CCOCC4 SMILES 'OpenEye OEToolkits' 2.0.7 30726 RQV CC(=O)Nc1ccc(cc1)C2=CC(=C3C=CC(C=C3N2)C#N)CN4CCOCC4 SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.7 30726 RQV CC(=O)Nc1ccc(cc1)C2=CC(=C3C=C[C@@H](C=C3N2)C#N)CN4CCOCC4 SMILES_CANONICAL CACTVS 3.385 30726 RQV CC(=O)Nc1ccc(cc1)C2=CC(=C3C=C[CH](C=C3N2)C#N)CN4CCOCC4 SMILES CACTVS 3.385 30726 RQV ; InChI=1S/C23H24N4O2/c1-16(28)25-20-5-3-18(4-6-20)22-13-19(15-27-8-10-29-11-9-27)21-7-2-17(14-24)12-23(21)26-22/h2-7,12-13,17,26H,8-11,15H2,1H3,(H,25,28)/t17-/m0/s1 ; InChI InChI 1.03 30726 RQV YPJMSZKWAYMQRE-KRWDZBQOSA-N InChIKey InChI 1.03 30726 RQV 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 N-(4-{(7S)-7-cyano-4-[(morpholin-4-yl)methyl]-1,7-dihydroquinolin-2-yl}phenyl)acetamide 'SYSTEMATIC NAME' ACDLabs 12.01 30726 RQV ~{N}-[4-[7-cyano-4-(morpholin-4-ylmethyl)-1,7-dihydroquinolin-2-yl]phenyl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.7 30726 RQV 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 C2 C2 C2 C1 . C . . S 0 . . . 1 no no . . . . -4.557 . 1.729 . -5.681 . 3.573 -3.284 -0.565 1 . 30726 RQV C3 C3 C3 C2 . C . . N 0 . . . 1 no no . . . . -5.279 . 0.949 . -6.572 . 2.107 -3.309 -0.237 2 . 30726 RQV O3 O3 O3 O1 . O . . N 0 . . . 1 no no . . . . -1.819 . -5.882 . -2.605 . 2.869 4.494 -0.967 3 . 30726 RQV N2 N2 N2 N1 . N . . N 0 . . . 1 no no . . . . -8.305 . -4.881 . -12.136 . -5.988 -0.424 -0.021 4 . 30726 RQV C1 C1 C1 C3 . C . . N 0 . . . 1 no no . . . . -3.413 . 1.232 . -5.063 . 4.356 -2.374 0.331 5 . 30726 RQV C23 C23 C23 C4 . C . . N 0 . . . 1 no no . . . . -4.951 . 3.043 . -5.353 . 3.739 -2.837 -1.958 6 . 30726 RQV C4 C4 C4 C5 . C . . N 0 . . . 1 no no . . . . -4.853 . -0.338 . -6.879 . 1.523 -2.298 0.405 7 . 30726 RQV C5 C5 C5 C6 . C . . N 0 . . . 1 no no . . . . -3.695 . -0.841 . -6.289 . 2.347 -1.163 0.876 8 . 30726 RQV C6 C6 C6 C7 . C . . N 0 . . . 1 no no . . . . -2.982 . -0.056 . -5.371 . 3.795 -1.365 0.995 9 . 30726 RQV N1 N1 N1 N2 . N . . N 0 . . . 1 no no . . . . -5.546 . -1.060 . -7.758 . 0.154 -2.247 0.663 10 . 30726 RQV C7 C7 C7 C8 . C . . N 0 . . . 1 no no . . . . -5.190 . -2.289 . -8.110 . -0.430 -0.994 0.775 11 . 30726 RQV C8 C8 C8 C9 . C . . N 0 . . . 1 no no . . . . -4.037 . -2.850 . -7.568 . 0.324 0.101 1.073 12 . 30726 RQV C9 C9 C9 C10 . C . . N 0 . . . 1 no no . . . . -3.275 . -2.120 . -6.656 . 1.720 0.024 1.180 13 . 30726 RQV C10 C10 C10 C11 . C . . N 0 . . . 1 yes no . . . . -6.025 . -3.004 . -9.102 . -1.883 -0.846 0.571 14 . 30726 RQV C11 C11 C11 C12 . C . . N 0 . . . 1 yes no . . . . -6.025 . -2.543 . -10.412 . -2.481 0.414 0.677 15 . 30726 RQV C12 C12 C12 C13 . C . . N 0 . . . 1 yes no . . . . -6.778 . -3.187 . -11.383 . -3.837 0.549 0.480 16 . 30726 RQV C13 C13 C13 C14 . C . . N 0 . . . 1 yes no . . . . -7.559 . -4.290 . -11.059 . -4.612 -0.565 0.177 17 . 30726 RQV C14 C14 C14 C15 . C . . N 0 . . . 1 yes no . . . . -7.570 . -4.748 . -9.740 . -4.021 -1.820 0.071 18 . 30726 RQV C15 C15 C15 C16 . C . . N 0 . . . 1 yes no . . . . -6.798 . -4.112 . -8.766 . -2.666 -1.963 0.266 19 . 30726 RQV C16 C16 C16 C17 . C . . N 0 . . . 1 no no . . . . -7.785 . -5.587 . -13.151 . -6.476 0.701 -0.580 20 . 30726 RQV O1 O1 O1 O2 . O . . N 0 . . . 1 no no . . . . -6.572 . -5.802 . -13.252 . -5.717 1.550 -0.998 21 . 30726 RQV C17 C17 C17 C18 . C . . N 0 . . . 1 no no . . . . -8.738 . -6.129 . -14.193 . -7.965 0.905 -0.685 22 . 30726 RQV C18 C18 C18 C19 . C . . N 0 . . . 1 no no . . . . -2.130 . -2.743 . -5.604 . 2.522 1.221 1.621 23 . 30726 RQV N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . -1.957 . -4.262 . -4.950 . 2.804 2.076 0.461 24 . 30726 RQV C19 C19 C19 C20 . C . . N 0 . . . 1 no no . . . . -0.910 . -4.061 . -3.924 . 1.567 2.668 -0.070 25 . 30726 RQV C20 C20 C20 C21 . C . . N 0 . . . 1 no no . . . . -0.616 . -5.399 . -3.212 . 1.898 3.502 -1.311 26 . 30726 RQV C21 C21 C21 C22 . C . . N 0 . . . 1 no no . . . . -2.838 . -6.125 . -3.584 . 4.087 3.952 -0.447 27 . 30726 RQV C22 C22 C22 C23 . C . . N 0 . . . 1 no no . . . . -3.176 . -4.795 . -4.291 . 3.778 3.124 0.802 28 . 30726 RQV N4 N4 N4 N4 . N . . N 0 . . . 1 no no . . . . -5.271 . 4.114 . -5.086 . 3.868 -2.492 -3.033 29 . 30726 RQV H3 H3 H3 H1 . H . . N 0 . . . 1 no no . . . . -6.175 . 1.343 . -7.029 . 1.515 -4.164 -0.528 30 . 30726 RQV HN2 HN2 HN2 H2 . H . . N 0 . . . 1 no no . . . . -9.297 . -4.755 . -12.128 . -6.591 -1.136 0.243 31 . 30726 RQV H22 H22 H22 H3 . H . . N 0 . . . 1 no no . . . . -2.867 . 1.837 . -4.354 . 5.416 -2.543 0.442 32 . 30726 RQV H6 H6 H6 H4 . H . . N 0 . . . 1 no no . . . . -2.094 . -0.452 . -4.901 . 4.394 -0.709 1.610 33 . 30726 RQV H8 H8 H8 H5 . H . . N 0 . . . 1 no no . . . . -3.734 . -3.847 . -7.853 . -0.165 1.051 1.230 34 . 30726 RQV H11 H11 H11 H6 . H . . N 0 . . . 1 no no . . . . -5.435 . -1.678 . -10.676 . -1.880 1.280 0.913 35 . 30726 RQV H12 H12 H12 H7 . H . . N 0 . . . 1 no no . . . . -6.757 . -2.828 . -12.401 . -4.299 1.522 0.562 36 . 30726 RQV H14 H14 H14 H8 . H . . N 0 . . . 1 no no . . . . -8.179 . -5.599 . -9.472 . -4.627 -2.683 -0.164 37 . 30726 RQV H15 H15 H15 H9 . H . . N 0 . . . 1 no no . . . . -6.800 . -4.480 . -7.751 . -2.207 -2.937 0.179 38 . 30726 RQV 3H17 3H17 3H17 H10 . H . . N 0 . . . 0 no no . . . . -8.171 . -6.683 . -14.956 . -8.327 1.410 0.211 39 . 30726 RQV 1H17 1H17 1H17 H11 . H . . N 0 . . . 0 no no . . . . -9.462 . -6.803 . -13.712 . -8.188 1.515 -1.561 40 . 30726 RQV 2H17 2H17 2H17 H12 . H . . N 0 . . . 0 no no . . . . -9.274 . -5.295 . -14.669 . -8.459 -0.062 -0.781 41 . 30726 RQV 2H18 2H18 2H18 H13 . H . . N 0 . . . 0 no no . . . . -1.175 . -2.570 . -6.122 . 1.954 1.786 2.360 42 . 30726 RQV 1H18 1H18 1H18 H14 . H . . N 0 . . . 0 no no . . . . -2.195 . -2.085 . -4.725 . 3.461 0.887 2.063 43 . 30726 RQV 1H19 1H19 1H19 H16 . H . . N 0 . . . 0 no no . . . . 0.008 . -3.694 . -4.406 . 0.871 1.874 -0.340 44 . 30726 RQV 2H19 2H19 2H19 H17 . H . . N 0 . . . 0 no no . . . . -1.258 . -3.323 . -3.186 . 1.115 3.308 0.688 45 . 30726 RQV 1H20 1H20 1H20 H18 . H . . N 0 . . . 0 no no . . . . -0.253 . -6.134 . -3.945 . 0.993 3.988 -1.674 46 . 30726 RQV 2H20 2H20 2H20 H19 . H . . N 0 . . . 0 no no . . . . 0.150 . -5.244 . -2.438 . 2.301 2.852 -2.089 47 . 30726 RQV 1H21 1H21 1H21 H20 . H . . N 0 . . . 0 no no . . . . -3.738 . -6.520 . -3.090 . 4.553 3.316 -1.200 48 . 30726 RQV 2H21 2H21 2H21 H21 . H . . N 0 . . . 0 no no . . . . -2.474 . -6.854 . -4.323 . 4.765 4.765 -0.187 49 . 30726 RQV 1H22 1H22 1H22 H22 . H . . N 0 . . . 0 no no . . . . -3.540 . -4.068 . -3.550 . 3.361 3.770 1.574 50 . 30726 RQV 2H22 2H22 2H22 H23 . H . . N 0 . . . 0 no no . . . . -3.955 . -4.969 . -5.047 . 4.694 2.662 1.169 51 . 30726 RQV H1 H1 H1 H23 . H . . N 0 . . . 1 no no . . . . -6.366 . -0.661 . -8.168 . -0.370 -3.057 0.760 52 . 30726 RQV H2 H2 H2 H24 . H . . N 0 . . . 1 no no . . . . -3.946 . 2.116 . -6.510 . 3.969 -4.295 -0.472 53 . 30726 RQV 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 C17 C16 no N 1 . 30726 RQV 2 . DOUB O1 C16 no N 2 . 30726 RQV 3 . SING C16 N2 no N 3 . 30726 RQV 4 . SING N2 C13 no N 4 . 30726 RQV 5 . DOUB C12 C13 yes N 5 . 30726 RQV 6 . SING C12 C11 yes N 6 . 30726 RQV 7 . SING C13 C14 yes N 7 . 30726 RQV 8 . DOUB C11 C10 yes N 8 . 30726 RQV 9 . DOUB C14 C15 yes N 9 . 30726 RQV 10 . SING C10 C15 yes N 10 . 30726 RQV 11 . SING C10 C7 no N 11 . 30726 RQV 12 . SING C7 N1 no N 12 . 30726 RQV 13 . DOUB C7 C8 no N 13 . 30726 RQV 14 . SING N1 C4 no N 14 . 30726 RQV 15 . SING C8 C9 no N 15 . 30726 RQV 16 . DOUB C4 C3 no N 16 . 30726 RQV 17 . SING C4 C5 no N 17 . 30726 RQV 18 . DOUB C9 C5 no N 18 . 30726 RQV 19 . SING C9 C18 no N 19 . 30726 RQV 20 . SING C3 C2 no N 20 . 30726 RQV 21 . SING C5 C6 no N 21 . 30726 RQV 22 . SING C2 C23 no N 22 . 30726 RQV 23 . SING C2 C1 no N 23 . 30726 RQV 24 . SING C18 N3 no N 24 . 30726 RQV 25 . DOUB C6 C1 no N 25 . 30726 RQV 26 . TRIP C23 N4 no N 26 . 30726 RQV 27 . SING N3 C22 no N 27 . 30726 RQV 28 . SING N3 C19 no N 28 . 30726 RQV 29 . SING C22 C21 no N 29 . 30726 RQV 30 . SING C19 C20 no N 30 . 30726 RQV 31 . SING C21 O3 no N 31 . 30726 RQV 32 . SING C20 O3 no N 32 . 30726 RQV 33 . SING C3 H3 no N 33 . 30726 RQV 34 . SING N2 HN2 no N 34 . 30726 RQV 35 . SING C1 H22 no N 35 . 30726 RQV 36 . SING C6 H6 no N 36 . 30726 RQV 37 . SING C8 H8 no N 37 . 30726 RQV 38 . SING C11 H11 no N 38 . 30726 RQV 39 . SING C12 H12 no N 39 . 30726 RQV 40 . SING C14 H14 no N 40 . 30726 RQV 41 . SING C15 H15 no N 41 . 30726 RQV 42 . SING C17 3H17 no N 42 . 30726 RQV 43 . SING C17 1H17 no N 43 . 30726 RQV 44 . SING C17 2H17 no N 44 . 30726 RQV 45 . SING C18 2H18 no N 45 . 30726 RQV 46 . SING C18 1H18 no N 46 . 30726 RQV 47 . SING C19 1H19 no N 47 . 30726 RQV 48 . SING C19 2H19 no N 48 . 30726 RQV 49 . SING C20 1H20 no N 49 . 30726 RQV 50 . SING C20 2H20 no N 50 . 30726 RQV 51 . SING C21 1H21 no N 51 . 30726 RQV 52 . SING C21 2H21 no N 52 . 30726 RQV 53 . SING C22 1H22 no N 53 . 30726 RQV 54 . SING C22 2H22 no N 54 . 30726 RQV 55 . SING N1 H1 no N 55 . 30726 RQV 56 . SING C2 H2 no N 56 . 30726 RQV stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30726 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '300 uM [U-100% 13C; U-100% 15N] C-terminal RAGE, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal RAGE' '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 30726 1 2 'potassium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 30726 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 30726 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 30726 1 pH 7 . pH 30726 1 pressure 1 . atm 30726 1 temperature 298 . K 30726 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30726 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.98.5 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 30726 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30726 1 'structure calculation' . 30726 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30726 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30726 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30726 2 'peak picking' . 30726 2 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 30726 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'QCI HCN cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30726 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30726 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 30726 _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 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 3 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 7 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 8 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 9 '3D HCCCONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 1 10 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30726 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 30726 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30726 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30726 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30726 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 30726 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 '3D HNCA' . . . 30726 1 2 '3D 1H-15N NOESY' . . . 30726 1 3 '3D 1H-13C NOESY aliphatic' . . . 30726 1 4 '3D HNCACB' . . . 30726 1 5 '3D HN(CO)CA' . . . 30726 1 6 '3D 1H-15N TOCSY' . . . 30726 1 7 '3D 1H-13C NOESY aromatic' . . . 30726 1 8 '3D CBCA(CO)NH' . . . 30726 1 9 '3D HCCCONH' . . . 30726 1 10 '3D HCCH-TOCSY' . . . 30726 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 MET H H 1 8.275 0.020 . 1 . . . . A 1 MET H1 . 30726 1 2 . 1 . 1 1 1 MET HA H 1 4.180 0.020 . 1 . . . . A 1 MET HA . 30726 1 3 . 1 . 1 1 1 MET HB2 H 1 1.898 0.020 . 2 . . . . A 1 MET HB2 . 30726 1 4 . 1 . 1 1 1 MET HB3 H 1 1.727 0.020 . 2 . . . . A 1 MET HB3 . 30726 1 5 . 1 . 1 1 1 MET HG2 H 1 2.127 0.020 . 1 . . . . A 1 MET HG2 . 30726 1 6 . 1 . 1 1 1 MET HG3 H 1 2.127 0.020 . 1 . . . . A 1 MET HG3 . 30726 1 7 . 1 . 1 1 1 MET CA C 13 51.370 0.3 . 1 . . . . A 1 MET CA . 30726 1 8 . 1 . 1 1 1 MET CB C 13 26.464 0.3 . 1 . . . . A 1 MET CB . 30726 1 9 . 1 . 1 1 1 MET N N 15 123.124 0.3 . 1 . . . . A 1 MET N . 30726 1 10 . 1 . 1 2 2 TRP H H 1 8.683 0.020 . 1 . . . . A 2 TRP H . 30726 1 11 . 1 . 1 2 2 TRP CA C 13 54.532 0.3 . 1 . . . . A 2 TRP CA . 30726 1 12 . 1 . 1 2 2 TRP CB C 13 26.615 0.3 . 1 . . . . A 2 TRP CB . 30726 1 13 . 1 . 1 2 2 TRP N N 15 124.724 0.3 . 1 . . . . A 2 TRP N . 30726 1 14 . 1 . 1 3 3 GLN H H 1 8.150 0.020 . 1 . . . . A 3 GLN H . 30726 1 15 . 1 . 1 3 3 GLN HA H 1 4.065 0.020 . 1 . . . . A 3 GLN HA . 30726 1 16 . 1 . 1 3 3 GLN HB2 H 1 1.794 0.020 . 2 . . . . A 3 GLN HB2 . 30726 1 17 . 1 . 1 3 3 GLN HB3 H 1 1.680 0.020 . 2 . . . . A 3 GLN HB3 . 30726 1 18 . 1 . 1 3 3 GLN HG2 H 1 2.062 0.020 . 1 . . . . A 3 GLN HG2 . 30726 1 19 . 1 . 1 3 3 GLN HG3 H 1 2.062 0.020 . 1 . . . . A 3 GLN HG3 . 30726 1 20 . 1 . 1 3 3 GLN CA C 13 52.473 0.3 . 1 . . . . A 3 GLN CA . 30726 1 21 . 1 . 1 3 3 GLN CB C 13 26.993 0.3 . 1 . . . . A 3 GLN CB . 30726 1 22 . 1 . 1 3 3 GLN CG C 13 30.783 0.3 . 1 . . . . A 3 GLN CG . 30726 1 23 . 1 . 1 3 3 GLN N N 15 123.238 0.3 . 1 . . . . A 3 GLN N . 30726 1 24 . 1 . 1 4 4 ARG H H 1 8.116 0.020 . 1 . . . . A 4 ARG H . 30726 1 25 . 1 . 1 4 4 ARG HA H 1 3.944 0.020 . 1 . . . . A 4 ARG HA . 30726 1 26 . 1 . 1 4 4 ARG HB2 H 1 1.611 0.020 . 2 . . . . A 4 ARG HB2 . 30726 1 27 . 1 . 1 4 4 ARG HB3 H 1 1.509 0.020 . 2 . . . . A 4 ARG HB3 . 30726 1 28 . 1 . 1 4 4 ARG HG2 H 1 1.416 0.020 . 1 . . . . A 4 ARG HG2 . 30726 1 29 . 1 . 1 4 4 ARG HG3 H 1 1.416 0.020 . 1 . . . . A 4 ARG HG3 . 30726 1 30 . 1 . 1 4 4 ARG HD2 H 1 3.037 0.020 . 1 . . . . A 4 ARG HD2 . 30726 1 31 . 1 . 1 4 4 ARG HD3 H 1 3.037 0.020 . 1 . . . . A 4 ARG HD3 . 30726 1 32 . 1 . 1 4 4 ARG CA C 13 53.543 0.3 . 1 . . . . A 4 ARG CA . 30726 1 33 . 1 . 1 4 4 ARG CB C 13 27.599 0.3 . 1 . . . . A 4 ARG CB . 30726 1 34 . 1 . 1 4 4 ARG CG C 13 27.190 0.3 . 1 . . . . A 4 ARG CG . 30726 1 35 . 1 . 1 4 4 ARG CD C 13 40.156 0.3 . 1 . . . . A 4 ARG CD . 30726 1 36 . 1 . 1 4 4 ARG N N 15 122.426 0.3 . 1 . . . . A 4 ARG N . 30726 1 37 . 1 . 1 5 5 ARG H H 1 8.386 0.020 . 1 . . . . A 5 ARG H . 30726 1 38 . 1 . 1 5 5 ARG HA H 1 4.111 0.020 . 1 . . . . A 5 ARG HA . 30726 1 39 . 1 . 1 5 5 ARG HB2 H 1 1.644 0.020 . 1 . . . . A 5 ARG HB2 . 30726 1 40 . 1 . 1 5 5 ARG HB3 H 1 1.644 0.020 . 1 . . . . A 5 ARG HB3 . 30726 1 41 . 1 . 1 5 5 ARG HG2 H 1 1.462 0.020 . 1 . . . . A 5 ARG HG2 . 30726 1 42 . 1 . 1 5 5 ARG HG3 H 1 1.462 0.020 . 1 . . . . A 5 ARG HG3 . 30726 1 43 . 1 . 1 5 5 ARG HD2 H 1 3.021 0.020 . 1 . . . . A 5 ARG HD2 . 30726 1 44 . 1 . 1 5 5 ARG HD3 H 1 3.021 0.020 . 1 . . . . A 5 ARG HD3 . 30726 1 45 . 1 . 1 5 5 ARG CA C 13 53.446 0.3 . 1 . . . . A 5 ARG CA . 30726 1 46 . 1 . 1 5 5 ARG CB C 13 27.901 0.3 . 1 . . . . A 5 ARG CB . 30726 1 47 . 1 . 1 5 5 ARG CG C 13 27.503 0.3 . 1 . . . . A 5 ARG CG . 30726 1 48 . 1 . 1 5 5 ARG CD C 13 40.078 0.3 . 1 . . . . A 5 ARG CD . 30726 1 49 . 1 . 1 5 5 ARG N N 15 122.454 0.3 . 1 . . . . A 5 ARG N . 30726 1 50 . 1 . 1 6 6 GLN H H 1 8.380 0.020 . 1 . . . . A 6 GLN H . 30726 1 51 . 1 . 1 6 6 GLN HA H 1 4.186 0.020 . 1 . . . . A 6 GLN HA . 30726 1 52 . 1 . 1 6 6 GLN HB2 H 1 1.818 0.020 . 1 . . . . A 6 GLN HB2 . 30726 1 53 . 1 . 1 6 6 GLN HB3 H 1 1.818 0.020 . 1 . . . . A 6 GLN HB3 . 30726 1 54 . 1 . 1 6 6 GLN HG2 H 1 2.204 0.020 . 1 . . . . A 6 GLN HG2 . 30726 1 55 . 1 . 1 6 6 GLN HG3 H 1 2.204 0.020 . 1 . . . . A 6 GLN HG3 . 30726 1 56 . 1 . 1 6 6 GLN CA C 13 53.121 0.3 . 1 . . . . A 6 GLN CA . 30726 1 57 . 1 . 1 6 6 GLN CB C 13 26.691 0.3 . 1 . . . . A 6 GLN CB . 30726 1 58 . 1 . 1 6 6 GLN CG C 13 33.517 0.3 . 1 . . . . A 6 GLN CG . 30726 1 59 . 1 . 1 6 6 GLN N N 15 121.882 0.3 . 1 . . . . A 6 GLN N . 30726 1 60 . 1 . 1 7 7 ARG H H 1 8.436 0.020 . 1 . . . . A 7 ARG H . 30726 1 61 . 1 . 1 7 7 ARG HA H 1 4.186 0.020 . 1 . . . . A 7 ARG HA . 30726 1 62 . 1 . 1 7 7 ARG HB2 H 1 1.658 0.020 . 2 . . . . A 7 ARG HB2 . 30726 1 63 . 1 . 1 7 7 ARG HB3 H 1 1.593 0.020 . 2 . . . . A 7 ARG HB3 . 30726 1 64 . 1 . 1 7 7 ARG HG2 H 1 1.481 0.020 . 1 . . . . A 7 ARG HG2 . 30726 1 65 . 1 . 1 7 7 ARG HG3 H 1 1.481 0.020 . 1 . . . . A 7 ARG HG3 . 30726 1 66 . 1 . 1 7 7 ARG HD2 H 1 3.037 0.020 . 1 . . . . A 7 ARG HD2 . 30726 1 67 . 1 . 1 7 7 ARG HD3 H 1 3.037 0.020 . 1 . . . . A 7 ARG HD3 . 30726 1 68 . 1 . 1 7 7 ARG CA C 13 53.121 0.3 . 1 . . . . A 7 ARG CA . 30726 1 69 . 1 . 1 7 7 ARG CB C 13 27.826 0.3 . 1 . . . . A 7 ARG CB . 30726 1 70 . 1 . 1 7 7 ARG CG C 13 27.112 0.3 . 1 . . . . A 7 ARG CG . 30726 1 71 . 1 . 1 7 7 ARG CD C 13 40.078 0.3 . 1 . . . . A 7 ARG CD . 30726 1 72 . 1 . 1 7 7 ARG N N 15 123.140 0.3 . 1 . . . . A 7 ARG N . 30726 1 73 . 1 . 1 8 8 ARG H H 1 8.505 0.020 . 1 . . . . A 8 ARG H . 30726 1 74 . 1 . 1 8 8 ARG HA H 1 4.171 0.020 . 1 . . . . A 8 ARG HA . 30726 1 75 . 1 . 1 8 8 ARG HB2 H 1 1.723 0.020 . 2 . . . . A 8 ARG HB2 . 30726 1 76 . 1 . 1 8 8 ARG HB3 H 1 1.621 0.020 . 2 . . . . A 8 ARG HB3 . 30726 1 77 . 1 . 1 8 8 ARG HG2 H 1 1.509 0.020 . 1 . . . . A 8 ARG HG2 . 30726 1 78 . 1 . 1 8 8 ARG HG3 H 1 1.509 0.020 . 1 . . . . A 8 ARG HG3 . 30726 1 79 . 1 . 1 8 8 ARG HD2 H 1 3.037 0.020 . 1 . . . . A 8 ARG HD2 . 30726 1 80 . 1 . 1 8 8 ARG HD3 H 1 3.037 0.020 . 1 . . . . A 8 ARG HD3 . 30726 1 81 . 1 . 1 8 8 ARG CA C 13 53.478 0.3 . 1 . . . . A 8 ARG CA . 30726 1 82 . 1 . 1 8 8 ARG CB C 13 27.826 0.3 . 1 . . . . A 8 ARG CB . 30726 1 83 . 1 . 1 8 8 ARG CG C 13 27.268 0.3 . 1 . . . . A 8 ARG CG . 30726 1 84 . 1 . 1 8 8 ARG CD C 13 40.234 0.3 . 1 . . . . A 8 ARG CD . 30726 1 85 . 1 . 1 8 8 ARG N N 15 122.856 0.3 . 1 . . . . A 8 ARG N . 30726 1 86 . 1 . 1 9 9 GLY H H 1 8.532 0.020 . 1 . . . . A 9 GLY H . 30726 1 87 . 1 . 1 9 9 GLY HA2 H 1 3.808 0.020 . 1 . . . . A 9 GLY HA2 . 30726 1 88 . 1 . 1 9 9 GLY HA3 H 1 3.808 0.020 . 1 . . . . A 9 GLY HA3 . 30726 1 89 . 1 . 1 9 9 GLY CA C 13 42.712 0.3 . 1 . . . . A 9 GLY CA . 30726 1 90 . 1 . 1 9 9 GLY N N 15 110.825 0.3 . 1 . . . . A 9 GLY N . 30726 1 91 . 1 . 1 10 10 GLU H H 1 8.195 0.020 . 1 . . . . A 10 GLU H . 30726 1 92 . 1 . 1 10 10 GLU HA H 1 4.156 0.020 . 1 . . . . A 10 GLU HA . 30726 1 93 . 1 . 1 10 10 GLU HB2 H 1 1.962 0.020 . 2 . . . . A 10 GLU HB2 . 30726 1 94 . 1 . 1 10 10 GLU HB3 H 1 1.780 0.020 . 2 . . . . A 10 GLU HB3 . 30726 1 95 . 1 . 1 10 10 GLU HG2 H 1 2.109 0.020 . 1 . . . . A 10 GLU HG2 . 30726 1 96 . 1 . 1 10 10 GLU HG3 H 1 2.109 0.020 . 1 . . . . A 10 GLU HG3 . 30726 1 97 . 1 . 1 10 10 GLU CA C 13 53.640 0.3 . 1 . . . . A 10 GLU CA . 30726 1 98 . 1 . 1 10 10 GLU CB C 13 27.296 0.3 . 1 . . . . A 10 GLU CB . 30726 1 99 . 1 . 1 10 10 GLU CG C 13 33.439 0.3 . 1 . . . . A 10 GLU CG . 30726 1 100 . 1 . 1 10 10 GLU N N 15 120.272 0.3 . 1 . . . . A 10 GLU N . 30726 1 101 . 1 . 1 11 11 GLU H H 1 8.261 0.020 . 1 . . . . A 11 GLU H . 30726 1 102 . 1 . 1 11 11 GLU HA H 1 4.126 0.020 . 1 . . . . A 11 GLU HA . 30726 1 103 . 1 . 1 11 11 GLU HB2 H 1 1.901 0.020 . 2 . . . . A 11 GLU HB2 . 30726 1 104 . 1 . 1 11 11 GLU HB3 H 1 1.780 0.020 . 2 . . . . A 11 GLU HB3 . 30726 1 105 . 1 . 1 11 11 GLU HG2 H 1 2.143 0.020 . 1 . . . . A 11 GLU HG2 . 30726 1 106 . 1 . 1 11 11 GLU HG3 H 1 2.143 0.020 . 1 . . . . A 11 GLU HG3 . 30726 1 107 . 1 . 1 11 11 GLU CA C 13 53.932 0.3 . 1 . . . . A 11 GLU CA . 30726 1 108 . 1 . 1 11 11 GLU CB C 13 26.842 0.3 . 1 . . . . A 11 GLU CB . 30726 1 109 . 1 . 1 11 11 GLU CG C 13 33.517 0.3 . 1 . . . . A 11 GLU CG . 30726 1 110 . 1 . 1 11 11 GLU N N 15 121.049 0.3 . 1 . . . . A 11 GLU N . 30726 1 111 . 1 . 1 12 12 ARG H H 1 8.250 0.020 . 1 . . . . A 12 ARG H . 30726 1 112 . 1 . 1 12 12 ARG HA H 1 4.186 0.020 . 1 . . . . A 12 ARG HA . 30726 1 113 . 1 . 1 12 12 ARG HB2 H 1 1.723 0.020 . 2 . . . . A 12 ARG HB2 . 30726 1 114 . 1 . 1 12 12 ARG HB3 H 1 1.630 0.020 . 2 . . . . A 12 ARG HB3 . 30726 1 115 . 1 . 1 12 12 ARG HG2 H 1 1.462 0.020 . 1 . . . . A 12 ARG HG2 . 30726 1 116 . 1 . 1 12 12 ARG HG3 H 1 1.462 0.020 . 1 . . . . A 12 ARG HG3 . 30726 1 117 . 1 . 1 12 12 ARG HD2 H 1 3.027 0.020 . 1 . . . . A 12 ARG HD2 . 30726 1 118 . 1 . 1 12 12 ARG HD3 H 1 3.027 0.020 . 1 . . . . A 12 ARG HD3 . 30726 1 119 . 1 . 1 12 12 ARG CA C 13 53.089 0.3 . 1 . . . . A 12 ARG CA . 30726 1 120 . 1 . 1 12 12 ARG CB C 13 27.372 0.3 . 1 . . . . A 12 ARG CB . 30726 1 121 . 1 . 1 12 12 ARG CG C 13 27.372 0.3 . 1 . . . . A 12 ARG CG . 30726 1 122 . 1 . 1 12 12 ARG CD C 13 40.000 0.3 . 1 . . . . A 12 ARG CD . 30726 1 123 . 1 . 1 12 12 ARG N N 15 122.019 0.3 . 1 . . . . A 12 ARG N . 30726 1 124 . 1 . 1 13 13 LYS H H 1 8.261 0.020 . 1 . . . . A 13 LYS H . 30726 1 125 . 1 . 1 13 13 LYS HA H 1 4.398 0.020 . 1 . . . . A 13 LYS HA . 30726 1 126 . 1 . 1 13 13 LYS HB2 H 1 1.704 0.020 . 1 . . . . A 13 LYS HB2 . 30726 1 127 . 1 . 1 13 13 LYS HB3 H 1 1.704 0.020 . 1 . . . . A 13 LYS HB3 . 30726 1 128 . 1 . 1 13 13 LYS HG2 H 1 1.281 0.020 . 1 . . . . A 13 LYS HG2 . 30726 1 129 . 1 . 1 13 13 LYS HG3 H 1 1.281 0.020 . 1 . . . . A 13 LYS HG3 . 30726 1 130 . 1 . 1 13 13 LYS HD2 H 1 1.565 0.020 . 1 . . . . A 13 LYS HD2 . 30726 1 131 . 1 . 1 13 13 LYS HD3 H 1 1.565 0.020 . 1 . . . . A 13 LYS HD3 . 30726 1 132 . 1 . 1 13 13 LYS HE2 H 1 2.855 0.020 . 1 . . . . A 13 LYS HE2 . 30726 1 133 . 1 . 1 13 13 LYS HE3 H 1 2.855 0.020 . 1 . . . . A 13 LYS HE3 . 30726 1 134 . 1 . 1 13 13 LYS CA C 13 53.121 0.3 . 1 . . . . A 13 LYS CA . 30726 1 135 . 1 . 1 13 13 LYS CB C 13 30.095 0.3 . 1 . . . . A 13 LYS CB . 30726 1 136 . 1 . 1 13 13 LYS CG C 13 21.801 0.3 . 1 . . . . A 13 LYS CG . 30726 1 137 . 1 . 1 13 13 LYS CD C 13 25.706 0.3 . 1 . . . . A 13 LYS CD . 30726 1 138 . 1 . 1 13 13 LYS CE C 13 39.219 0.3 . 1 . . . . A 13 LYS CE . 30726 1 139 . 1 . 1 13 13 LYS N N 15 122.974 0.3 . 1 . . . . A 13 LYS N . 30726 1 140 . 1 . 1 14 14 ALA H H 1 8.268 0.020 . 1 . . . . A 14 ALA H . 30726 1 141 . 1 . 1 14 14 ALA HA H 1 4.461 0.020 . 1 . . . . A 14 ALA HA . 30726 1 142 . 1 . 1 14 14 ALA HB1 H 1 1.265 0.020 . 1 . . . . A 14 ALA HB1 . 30726 1 143 . 1 . 1 14 14 ALA HB2 H 1 1.265 0.020 . 1 . . . . A 14 ALA HB2 . 30726 1 144 . 1 . 1 14 14 ALA HB3 H 1 1.265 0.020 . 1 . . . . A 14 ALA HB3 . 30726 1 145 . 1 . 1 14 14 ALA CA C 13 47.771 0.3 . 1 . . . . A 14 ALA CA . 30726 1 146 . 1 . 1 14 14 ALA CB C 13 15.315 0.3 . 1 . . . . A 14 ALA CB . 30726 1 147 . 1 . 1 14 14 ALA N N 15 126.590 0.3 . 1 . . . . A 14 ALA N . 30726 1 148 . 1 . 1 16 16 GLU H H 1 8.604 0.020 . 1 . . . . A 16 GLU H . 30726 1 149 . 1 . 1 16 16 GLU HA H 1 4.065 0.020 . 1 . . . . A 16 GLU HA . 30726 1 150 . 1 . 1 16 16 GLU HB2 H 1 1.916 0.020 . 2 . . . . A 16 GLU HB2 . 30726 1 151 . 1 . 1 16 16 GLU HB3 H 1 1.795 0.020 . 2 . . . . A 16 GLU HB3 . 30726 1 152 . 1 . 1 16 16 GLU HG2 H 1 2.143 0.020 . 1 . . . . A 16 GLU HG2 . 30726 1 153 . 1 . 1 16 16 GLU HG3 H 1 2.143 0.020 . 1 . . . . A 16 GLU HG3 . 30726 1 154 . 1 . 1 16 16 GLU CA C 13 54.224 0.3 . 1 . . . . A 16 GLU CA . 30726 1 155 . 1 . 1 16 16 GLU CB C 13 26.993 0.3 . 1 . . . . A 16 GLU CB . 30726 1 156 . 1 . 1 16 16 GLU CG C 13 33.439 0.3 . 1 . . . . A 16 GLU CG . 30726 1 157 . 1 . 1 16 16 GLU N N 15 119.705 0.3 . 1 . . . . A 16 GLU N . 30726 1 158 . 1 . 1 17 17 ASN H H 1 8.188 0.020 . 1 . . . . A 17 ASN H . 30726 1 159 . 1 . 1 17 17 ASN HA H 1 4.588 0.020 . 1 . . . . A 17 ASN HA . 30726 1 160 . 1 . 1 17 17 ASN HB2 H 1 2.710 0.020 . 1 . . . . A 17 ASN HB2 . 30726 1 161 . 1 . 1 17 17 ASN HB3 H 1 2.710 0.020 . 1 . . . . A 17 ASN HB3 . 30726 1 162 . 1 . 1 17 17 ASN CA C 13 50.430 0.3 . 1 . . . . A 17 ASN CA . 30726 1 163 . 1 . 1 17 17 ASN CB C 13 35.845 0.3 . 1 . . . . A 17 ASN CB . 30726 1 164 . 1 . 1 17 17 ASN N N 15 117.772 0.3 . 1 . . . . A 17 ASN N . 30726 1 165 . 1 . 1 18 18 GLN H H 1 8.250 0.020 . 1 . . . . A 18 GLN H . 30726 1 166 . 1 . 1 18 18 GLN HA H 1 4.141 0.020 . 1 . . . . A 18 GLN HA . 30726 1 167 . 1 . 1 18 18 GLN HB2 H 1 1.992 0.020 . 2 . . . . A 18 GLN HB2 . 30726 1 168 . 1 . 1 18 18 GLN HB3 H 1 1.810 0.020 . 2 . . . . A 18 GLN HB3 . 30726 1 169 . 1 . 1 18 18 GLN HG2 H 1 2.173 0.020 . 1 . . . . A 18 GLN HG2 . 30726 1 170 . 1 . 1 18 18 GLN HG3 H 1 2.173 0.020 . 1 . . . . A 18 GLN HG3 . 30726 1 171 . 1 . 1 18 18 GLN CA C 13 53.056 0.3 . 1 . . . . A 18 GLN CA . 30726 1 172 . 1 . 1 18 18 GLN CB C 13 26.615 0.3 . 1 . . . . A 18 GLN CB . 30726 1 173 . 1 . 1 18 18 GLN CG C 13 33.517 0.3 . 1 . . . . A 18 GLN CG . 30726 1 174 . 1 . 1 18 18 GLN N N 15 120.795 0.3 . 1 . . . . A 18 GLN N . 30726 1 175 . 1 . 1 19 19 GLU H H 1 8.369 0.020 . 1 . . . . A 19 GLU H . 30726 1 176 . 1 . 1 19 19 GLU HA H 1 4.126 0.020 . 1 . . . . A 19 GLU HA . 30726 1 177 . 1 . 1 19 19 GLU HB2 H 1 1.946 0.020 . 2 . . . . A 19 GLU HB2 . 30726 1 178 . 1 . 1 19 19 GLU HB3 H 1 1.810 0.020 . 2 . . . . A 19 GLU HB3 . 30726 1 179 . 1 . 1 19 19 GLU HG2 H 1 2.123 0.020 . 1 . . . . A 19 GLU HG2 . 30726 1 180 . 1 . 1 19 19 GLU HG3 H 1 2.123 0.020 . 1 . . . . A 19 GLU HG3 . 30726 1 181 . 1 . 1 19 19 GLU CA C 13 54.029 0.3 . 1 . . . . A 19 GLU CA . 30726 1 182 . 1 . 1 19 19 GLU CB C 13 26.691 0.3 . 1 . . . . A 19 GLU CB . 30726 1 183 . 1 . 1 19 19 GLU CG C 13 33.439 0.3 . 1 . . . . A 19 GLU CG . 30726 1 184 . 1 . 1 19 19 GLU N N 15 121.353 0.3 . 1 . . . . A 19 GLU N . 30726 1 185 . 1 . 1 20 20 GLU H H 1 8.285 0.020 . 1 . . . . A 20 GLU H . 30726 1 186 . 1 . 1 20 20 GLU HA H 1 4.065 0.020 . 1 . . . . A 20 GLU HA . 30726 1 187 . 1 . 1 20 20 GLU HB2 H 1 1.826 0.020 . 1 . . . . A 20 GLU HB2 . 30726 1 188 . 1 . 1 20 20 GLU HB3 H 1 1.826 0.020 . 1 . . . . A 20 GLU HB3 . 30726 1 189 . 1 . 1 20 20 GLU HG2 H 1 2.118 0.020 . 1 . . . . A 20 GLU HG2 . 30726 1 190 . 1 . 1 20 20 GLU HG3 H 1 2.118 0.020 . 1 . . . . A 20 GLU HG3 . 30726 1 191 . 1 . 1 20 20 GLU CA C 13 53.964 0.3 . 1 . . . . A 20 GLU CA . 30726 1 192 . 1 . 1 20 20 GLU CB C 13 26.918 0.3 . 1 . . . . A 20 GLU CB . 30726 1 193 . 1 . 1 20 20 GLU CG C 13 33.283 0.3 . 1 . . . . A 20 GLU CG . 30726 1 194 . 1 . 1 20 20 GLU N N 15 121.721 0.3 . 1 . . . . A 20 GLU N . 30726 1 195 . 1 . 1 21 21 GLU H H 1 8.228 0.020 . 1 . . . . A 21 GLU H . 30726 1 196 . 1 . 1 21 21 GLU HA H 1 4.126 0.020 . 1 . . . . A 21 GLU HA . 30726 1 197 . 1 . 1 21 21 GLU HB2 H 1 1.952 0.020 . 2 . . . . A 21 GLU HB2 . 30726 1 198 . 1 . 1 21 21 GLU HB3 H 1 1.785 0.020 . 2 . . . . A 21 GLU HB3 . 30726 1 199 . 1 . 1 21 21 GLU HG2 H 1 2.117 0.020 . 1 . . . . A 21 GLU HG2 . 30726 1 200 . 1 . 1 21 21 GLU HG3 H 1 2.117 0.020 . 1 . . . . A 21 GLU HG3 . 30726 1 201 . 1 . 1 21 21 GLU CA C 13 53.705 0.3 . 1 . . . . A 21 GLU CA . 30726 1 202 . 1 . 1 21 21 GLU CB C 13 27.145 0.3 . 1 . . . . A 21 GLU CB . 30726 1 203 . 1 . 1 21 21 GLU CG C 13 33.283 0.3 . 1 . . . . A 21 GLU CG . 30726 1 204 . 1 . 1 21 21 GLU N N 15 120.616 0.3 . 1 . . . . A 21 GLU N . 30726 1 205 . 1 . 1 22 22 GLU H H 1 8.298 0.020 . 1 . . . . A 22 GLU H . 30726 1 206 . 1 . 1 22 22 GLU HA H 1 4.186 0.020 . 1 . . . . A 22 GLU HA . 30726 1 207 . 1 . 1 22 22 GLU HB2 H 1 1.918 0.020 . 2 . . . . A 22 GLU HB2 . 30726 1 208 . 1 . 1 22 22 GLU HB3 H 1 1.757 0.020 . 2 . . . . A 22 GLU HB3 . 30726 1 209 . 1 . 1 22 22 GLU HG2 H 1 2.109 0.020 . 1 . . . . A 22 GLU HG2 . 30726 1 210 . 1 . 1 22 22 GLU HG3 H 1 2.109 0.020 . 1 . . . . A 22 GLU HG3 . 30726 1 211 . 1 . 1 22 22 GLU CA C 13 53.478 0.3 . 1 . . . . A 22 GLU CA . 30726 1 212 . 1 . 1 22 22 GLU CB C 13 27.893 0.3 . 1 . . . . A 22 GLU CB . 30726 1 213 . 1 . 1 22 22 GLU CG C 13 33.361 0.3 . 1 . . . . A 22 GLU CG . 30726 1 214 . 1 . 1 22 22 GLU N N 15 121.774 0.3 . 1 . . . . A 22 GLU N . 30726 1 215 . 1 . 1 23 23 GLU H H 1 8.314 0.020 . 1 . . . . A 23 GLU H . 30726 1 216 . 1 . 1 23 23 GLU HA H 1 4.178 0.020 . 1 . . . . A 23 GLU HA . 30726 1 217 . 1 . 1 23 23 GLU HB2 H 1 1.751 0.020 . 2 . . . . A 23 GLU HB2 . 30726 1 218 . 1 . 1 23 23 GLU HB3 H 1 1.940 0.020 . 2 . . . . A 23 GLU HB3 . 30726 1 219 . 1 . 1 23 23 GLU HG2 H 1 2.114 0.020 . 1 . . . . A 23 GLU HG2 . 30726 1 220 . 1 . 1 23 23 GLU HG3 H 1 2.114 0.020 . 1 . . . . A 23 GLU HG3 . 30726 1 221 . 1 . 1 23 23 GLU CA C 13 54.153 0.3 . 1 . . . . A 23 GLU CA . 30726 1 222 . 1 . 1 23 23 GLU CB C 13 27.069 0.3 . 1 . . . . A 23 GLU CB . 30726 1 223 . 1 . 1 23 23 GLU CG C 13 33.361 0.3 . 1 . . . . A 23 GLU CG . 30726 1 224 . 1 . 1 23 23 GLU N N 15 122.149 0.3 . 1 . . . . A 23 GLU N . 30726 1 225 . 1 . 1 24 24 ARG H H 1 8.186 0.020 . 1 . . . . A 24 ARG H . 30726 1 226 . 1 . 1 24 24 ARG HA H 1 4.156 0.020 . 1 . . . . A 24 ARG HA . 30726 1 227 . 1 . 1 24 24 ARG HB2 H 1 1.704 0.020 . 2 . . . . A 24 ARG HB2 . 30726 1 228 . 1 . 1 24 24 ARG HB3 H 1 1.621 0.020 . 2 . . . . A 24 ARG HB3 . 30726 1 229 . 1 . 1 24 24 ARG HG2 H 1 1.462 0.020 . 1 . . . . A 24 ARG HG2 . 30726 1 230 . 1 . 1 24 24 ARG HG3 H 1 1.462 0.020 . 1 . . . . A 24 ARG HG3 . 30726 1 231 . 1 . 1 24 24 ARG HD2 H 1 3.027 0.020 . 1 . . . . A 24 ARG HD2 . 30726 1 232 . 1 . 1 24 24 ARG HD3 H 1 3.027 0.020 . 1 . . . . A 24 ARG HD3 . 30726 1 233 . 1 . 1 24 24 ARG CA C 13 53.219 0.3 . 1 . . . . A 24 ARG CA . 30726 1 234 . 1 . 1 24 24 ARG CB C 13 27.523 0.3 . 1 . . . . A 24 ARG CB . 30726 1 235 . 1 . 1 24 24 ARG CG C 13 27.112 0.3 . 1 . . . . A 24 ARG CG . 30726 1 236 . 1 . 1 24 24 ARG CD C 13 40.078 0.3 . 1 . . . . A 24 ARG CD . 30726 1 237 . 1 . 1 24 24 ARG N N 15 122.295 0.3 . 1 . . . . A 24 ARG N . 30726 1 238 . 1 . 1 25 25 ALA H H 1 8.205 0.020 . 1 . . . . A 25 ALA H . 30726 1 239 . 1 . 1 25 25 ALA HA H 1 4.130 0.020 . 1 . . . . A 25 ALA HA . 30726 1 240 . 1 . 1 25 25 ALA HB1 H 1 1.236 0.020 . 1 . . . . A 25 ALA HB1 . 30726 1 241 . 1 . 1 25 25 ALA HB2 H 1 1.236 0.020 . 1 . . . . A 25 ALA HB2 . 30726 1 242 . 1 . 1 25 25 ALA HB3 H 1 1.236 0.020 . 1 . . . . A 25 ALA HB3 . 30726 1 243 . 1 . 1 25 25 ALA CA C 13 49.976 0.3 . 1 . . . . A 25 ALA CA . 30726 1 244 . 1 . 1 25 25 ALA CB C 13 16.175 0.3 . 1 . . . . A 25 ALA CB . 30726 1 245 . 1 . 1 25 25 ALA N N 15 125.174 0.3 . 1 . . . . A 25 ALA N . 30726 1 246 . 1 . 1 26 26 GLU H H 1 8.303 0.020 . 1 . . . . A 26 GLU H . 30726 1 247 . 1 . 1 26 26 GLU HA H 1 4.080 0.020 . 1 . . . . A 26 GLU HA . 30726 1 248 . 1 . 1 26 26 GLU HB2 H 1 1.886 0.020 . 2 . . . . A 26 GLU HB2 . 30726 1 249 . 1 . 1 26 26 GLU HB3 H 1 1.780 0.020 . 2 . . . . A 26 GLU HB3 . 30726 1 250 . 1 . 1 26 26 GLU HG2 H 1 2.113 0.020 . 1 . . . . A 26 GLU HG2 . 30726 1 251 . 1 . 1 26 26 GLU HG3 H 1 2.113 0.020 . 1 . . . . A 26 GLU HG3 . 30726 1 252 . 1 . 1 26 26 GLU CA C 13 53.705 0.3 . 1 . . . . A 26 GLU CA . 30726 1 253 . 1 . 1 26 26 GLU CB C 13 26.767 0.3 . 1 . . . . A 26 GLU CB . 30726 1 254 . 1 . 1 26 26 GLU CG C 13 33.205 0.3 . 1 . . . . A 26 GLU CG . 30726 1 255 . 1 . 1 26 26 GLU N N 15 119.571 0.3 . 1 . . . . A 26 GLU N . 30726 1 256 . 1 . 1 27 27 LEU H H 1 8.064 0.020 . 1 . . . . A 27 LEU H . 30726 1 257 . 1 . 1 27 27 LEU HA H 1 4.171 0.020 . 1 . . . . A 27 LEU HA . 30726 1 258 . 1 . 1 27 27 LEU HB2 H 1 1.462 0.020 . 1 . . . . A 27 LEU HB2 . 30726 1 259 . 1 . 1 27 27 LEU HB3 H 1 1.462 0.020 . 1 . . . . A 27 LEU HB3 . 30726 1 260 . 1 . 1 27 27 LEU HG H 1 1.462 0.020 . 1 . . . . A 27 LEU HG . 30726 1 261 . 1 . 1 27 27 LEU HD11 H 1 0.804 0.020 . 1 . . . . A 27 LEU HD11 . 30726 1 262 . 1 . 1 27 27 LEU HD12 H 1 0.804 0.020 . 1 . . . . A 27 LEU HD12 . 30726 1 263 . 1 . 1 27 27 LEU HD13 H 1 0.804 0.020 . 1 . . . . A 27 LEU HD13 . 30726 1 264 . 1 . 1 27 27 LEU HD21 H 1 0.804 0.020 . 1 . . . . A 27 LEU HD21 . 30726 1 265 . 1 . 1 27 27 LEU HD22 H 1 0.804 0.020 . 1 . . . . A 27 LEU HD22 . 30726 1 266 . 1 . 1 27 27 LEU HD23 H 1 0.804 0.020 . 1 . . . . A 27 LEU HD23 . 30726 1 267 . 1 . 1 27 27 LEU CA C 13 52.343 0.3 . 1 . . . . A 27 LEU CA . 30726 1 268 . 1 . 1 27 27 LEU CB C 13 39.249 0.3 . 1 . . . . A 27 LEU CB . 30726 1 269 . 1 . 1 27 27 LEU CG C 13 24.847 0.3 . 1 . . . . A 27 LEU CG . 30726 1 270 . 1 . 1 27 27 LEU CD1 C 13 20.494 0.3 . 1 . . . . A 27 LEU CD1 . 30726 1 271 . 1 . 1 27 27 LEU CD2 C 13 21.817 0.3 . 1 . . . . A 27 LEU CD2 . 30726 1 272 . 1 . 1 27 27 LEU N N 15 122.438 0.3 . 1 . . . . A 27 LEU N . 30726 1 273 . 1 . 1 28 28 ASN H H 1 8.328 0.020 . 1 . . . . A 28 ASN H . 30726 1 274 . 1 . 1 28 28 ASN HA H 1 4.535 0.020 . 1 . . . . A 28 ASN HA . 30726 1 275 . 1 . 1 28 28 ASN HB2 H 1 2.703 0.020 . 2 . . . . A 28 ASN HB2 . 30726 1 276 . 1 . 1 28 28 ASN HB3 H 1 2.612 0.020 . 2 . . . . A 28 ASN HB3 . 30726 1 277 . 1 . 1 28 28 ASN CA C 13 50.365 0.3 . 1 . . . . A 28 ASN CA . 30726 1 278 . 1 . 1 28 28 ASN CB C 13 35.921 0.3 . 1 . . . . A 28 ASN CB . 30726 1 279 . 1 . 1 28 28 ASN N N 15 119.264 0.3 . 1 . . . . A 28 ASN N . 30726 1 280 . 1 . 1 29 29 GLN H H 1 8.221 0.020 . 1 . . . . A 29 GLN H . 30726 1 281 . 1 . 1 29 29 GLN HA H 1 4.141 0.020 . 1 . . . . A 29 GLN HA . 30726 1 282 . 1 . 1 29 29 GLN HB2 H 1 1.977 0.020 . 2 . . . . A 29 GLN HB2 . 30726 1 283 . 1 . 1 29 29 GLN HB3 H 1 1.841 0.020 . 2 . . . . A 29 GLN HB3 . 30726 1 284 . 1 . 1 29 29 GLN HG2 H 1 2.219 0.020 . 1 . . . . A 29 GLN HG2 . 30726 1 285 . 1 . 1 29 29 GLN HG3 H 1 2.219 0.020 . 1 . . . . A 29 GLN HG3 . 30726 1 286 . 1 . 1 29 29 GLN CA C 13 53.057 0.3 . 1 . . . . A 29 GLN CA . 30726 1 287 . 1 . 1 29 29 GLN CB C 13 26.161 0.3 . 1 . . . . A 29 GLN CB . 30726 1 288 . 1 . 1 29 29 GLN CG C 13 29.924 0.3 . 1 . . . . A 29 GLN CG . 30726 1 289 . 1 . 1 29 29 GLN N N 15 120.123 0.3 . 1 . . . . A 29 GLN N . 30726 1 290 . 1 . 1 30 30 SER H H 1 8.258 0.020 . 1 . . . . A 30 SER H . 30726 1 291 . 1 . 1 30 30 SER HA H 1 4.292 0.020 . 1 . . . . A 30 SER HA . 30726 1 292 . 1 . 1 30 30 SER HB2 H 1 3.748 0.020 . 1 . . . . A 30 SER HB2 . 30726 1 293 . 1 . 1 30 30 SER HB3 H 1 3.748 0.020 . 1 . . . . A 30 SER HB3 . 30726 1 294 . 1 . 1 30 30 SER CA C 13 55.618 0.3 . 1 . . . . A 30 SER CA . 30726 1 295 . 1 . 1 30 30 SER CB C 13 60.886 0.3 . 1 . . . . A 30 SER CB . 30726 1 296 . 1 . 1 30 30 SER N N 15 116.817 0.3 . 1 . . . . A 30 SER N . 30726 1 297 . 1 . 1 31 31 GLU H H 1 8.322 0.020 . 1 . . . . A 31 GLU H . 30726 1 298 . 1 . 1 31 31 GLU HA H 1 4.065 0.020 . 1 . . . . A 31 GLU HA . 30726 1 299 . 1 . 1 31 31 GLU HB2 H 1 1.884 0.020 . 2 . . . . A 31 GLU HB2 . 30726 1 300 . 1 . 1 31 31 GLU HB3 H 1 1.774 0.020 . 2 . . . . A 31 GLU HB3 . 30726 1 301 . 1 . 1 31 31 GLU HG2 H 1 2.102 0.020 . 1 . . . . A 31 GLU HG2 . 30726 1 302 . 1 . 1 31 31 GLU HG3 H 1 2.102 0.020 . 1 . . . . A 31 GLU HG3 . 30726 1 303 . 1 . 1 31 31 GLU CA C 13 53.094 0.3 . 1 . . . . A 31 GLU CA . 30726 1 304 . 1 . 1 31 31 GLU CB C 13 27.220 0.3 . 1 . . . . A 31 GLU CB . 30726 1 305 . 1 . 1 31 31 GLU CG C 13 33.361 0.3 . 1 . . . . A 31 GLU CG . 30726 1 306 . 1 . 1 31 31 GLU N N 15 122.441 0.3 . 1 . . . . A 31 GLU N . 30726 1 307 . 1 . 1 32 32 GLU H H 1 8.432 0.020 . 1 . . . . A 32 GLU H . 30726 1 308 . 1 . 1 32 32 GLU HA H 1 4.080 0.020 . 1 . . . . A 32 GLU HA . 30726 1 309 . 1 . 1 32 32 GLU HB2 H 1 1.838 0.020 . 1 . . . . A 32 GLU HB2 . 30726 1 310 . 1 . 1 32 32 GLU HB3 H 1 1.838 0.020 . 1 . . . . A 32 GLU HB3 . 30726 1 311 . 1 . 1 32 32 GLU HG2 H 1 2.113 0.020 . 1 . . . . A 32 GLU HG2 . 30726 1 312 . 1 . 1 32 32 GLU HG3 H 1 2.113 0.020 . 1 . . . . A 32 GLU HG3 . 30726 1 313 . 1 . 1 32 32 GLU CA C 13 53.932 0.3 . 1 . . . . A 32 GLU CA . 30726 1 314 . 1 . 1 32 32 GLU CB C 13 27.220 0.3 . 1 . . . . A 32 GLU CB . 30726 1 315 . 1 . 1 32 32 GLU CG C 13 33.283 0.3 . 1 . . . . A 32 GLU CG . 30726 1 316 . 1 . 1 32 32 GLU N N 15 121.649 0.3 . 1 . . . . A 32 GLU N . 30726 1 317 . 1 . 1 34 34 GLU H H 1 8.436 0.020 . 1 . . . . A 34 GLU H . 30726 1 318 . 1 . 1 34 34 GLU HA H 1 4.080 0.020 . 1 . . . . A 34 GLU HA . 30726 1 319 . 1 . 1 34 34 GLU HB2 H 1 1.893 0.020 . 2 . . . . A 34 GLU HB2 . 30726 1 320 . 1 . 1 34 34 GLU HB3 H 1 1.785 0.020 . 2 . . . . A 34 GLU HB3 . 30726 1 321 . 1 . 1 34 34 GLU HG2 H 1 2.166 0.020 . 1 . . . . A 34 GLU HG2 . 30726 1 322 . 1 . 1 34 34 GLU HG3 H 1 2.166 0.020 . 1 . . . . A 34 GLU HG3 . 30726 1 323 . 1 . 1 34 34 GLU CA C 13 53.435 0.3 . 1 . . . . A 34 GLU CA . 30726 1 324 . 1 . 1 34 34 GLU CB C 13 26.993 0.3 . 1 . . . . A 34 GLU CB . 30726 1 325 . 1 . 1 34 34 GLU CG C 13 33.439 0.3 . 1 . . . . A 34 GLU CG . 30726 1 326 . 1 . 1 34 34 GLU N N 15 121.256 0.3 . 1 . . . . A 34 GLU N . 30726 1 327 . 1 . 1 35 35 ALA H H 1 8.305 0.020 . 1 . . . . A 35 ALA H . 30726 1 328 . 1 . 1 35 35 ALA HA H 1 4.171 0.020 . 1 . . . . A 35 ALA HA . 30726 1 329 . 1 . 1 35 35 ALA HB1 H 1 1.245 0.020 . 1 . . . . A 35 ALA HB1 . 30726 1 330 . 1 . 1 35 35 ALA HB2 H 1 1.245 0.020 . 1 . . . . A 35 ALA HB2 . 30726 1 331 . 1 . 1 35 35 ALA HB3 H 1 1.245 0.020 . 1 . . . . A 35 ALA HB3 . 30726 1 332 . 1 . 1 35 35 ALA CA C 13 49.781 0.3 . 1 . . . . A 35 ALA CA . 30726 1 333 . 1 . 1 35 35 ALA CB C 13 16.251 0.3 . 1 . . . . A 35 ALA CB . 30726 1 334 . 1 . 1 35 35 ALA N N 15 125.432 0.3 . 1 . . . . A 35 ALA N . 30726 1 335 . 1 . 1 36 36 GLY H H 1 8.247 0.020 . 1 . . . . A 36 GLY H . 30726 1 336 . 1 . 1 36 36 GLY HA2 H 1 3.808 0.020 . 1 . . . . A 36 GLY HA2 . 30726 1 337 . 1 . 1 36 36 GLY HA3 H 1 3.808 0.020 . 1 . . . . A 36 GLY HA3 . 30726 1 338 . 1 . 1 36 36 GLY CA C 13 42.226 0.3 . 1 . . . . A 36 GLY CA . 30726 1 339 . 1 . 1 36 36 GLY N N 15 108.066 0.3 . 1 . . . . A 36 GLY N . 30726 1 340 . 1 . 1 37 37 GLU H H 1 8.219 0.020 . 1 . . . . A 37 GLU H . 30726 1 341 . 1 . 1 37 37 GLU HA H 1 4.171 0.020 . 1 . . . . A 37 GLU HA . 30726 1 342 . 1 . 1 37 37 GLU HB2 H 1 1.946 0.020 . 2 . . . . A 37 GLU HB2 . 30726 1 343 . 1 . 1 37 37 GLU HB3 H 1 1.795 0.020 . 2 . . . . A 37 GLU HB3 . 30726 1 344 . 1 . 1 37 37 GLU HG2 H 1 2.112 0.020 . 1 . . . . A 37 GLU HG2 . 30726 1 345 . 1 . 1 37 37 GLU HG3 H 1 2.112 0.020 . 1 . . . . A 37 GLU HG3 . 30726 1 346 . 1 . 1 37 37 GLU CA C 13 53.463 0.3 . 1 . . . . A 37 GLU CA . 30726 1 347 . 1 . 1 37 37 GLU CB C 13 27.296 0.3 . 1 . . . . A 37 GLU CB . 30726 1 348 . 1 . 1 37 37 GLU CG C 13 33.361 0.3 . 1 . . . . A 37 GLU CG . 30726 1 349 . 1 . 1 37 37 GLU N N 15 120.528 0.3 . 1 . . . . A 37 GLU N . 30726 1 350 . 1 . 1 38 38 SER H H 1 8.368 0.020 . 1 . . . . A 38 SER H . 30726 1 351 . 1 . 1 38 38 SER HA H 1 4.353 0.020 . 1 . . . . A 38 SER HA . 30726 1 352 . 1 . 1 38 38 SER HB2 H 1 3.763 0.020 . 1 . . . . A 38 SER HB2 . 30726 1 353 . 1 . 1 38 38 SER HB3 H 1 3.763 0.020 . 1 . . . . A 38 SER HB3 . 30726 1 354 . 1 . 1 38 38 SER CA C 13 55.456 0.3 . 1 . . . . A 38 SER CA . 30726 1 355 . 1 . 1 38 38 SER CB C 13 60.735 0.3 . 1 . . . . A 38 SER CB . 30726 1 356 . 1 . 1 38 38 SER N N 15 116.855 0.3 . 1 . . . . A 38 SER N . 30726 1 357 . 1 . 1 39 39 SER H H 1 8.378 0.020 . 1 . . . . A 39 SER H . 30726 1 358 . 1 . 1 39 39 SER HA H 1 4.429 0.020 . 1 . . . . A 39 SER HA . 30726 1 359 . 1 . 1 39 39 SER HB2 H 1 3.763 0.020 . 1 . . . . A 39 SER HB2 . 30726 1 360 . 1 . 1 39 39 SER HB3 H 1 3.763 0.020 . 1 . . . . A 39 SER HB3 . 30726 1 361 . 1 . 1 39 39 SER CA C 13 55.521 0.3 . 1 . . . . A 39 SER CA . 30726 1 362 . 1 . 1 39 39 SER CB C 13 60.660 0.3 . 1 . . . . A 39 SER CB . 30726 1 363 . 1 . 1 39 39 SER N N 15 118.032 0.3 . 1 . . . . A 39 SER N . 30726 1 364 . 1 . 1 40 40 THR H H 1 8.151 0.020 . 1 . . . . A 40 THR H . 30726 1 365 . 1 . 1 40 40 THR HA H 1 4.310 0.020 . 1 . . . . A 40 THR HA . 30726 1 366 . 1 . 1 40 40 THR HB H 1 4.220 0.020 . 1 . . . . A 40 THR HB . 30726 1 367 . 1 . 1 40 40 THR HG21 H 1 1.082 0.020 . 1 . . . . A 40 THR HG21 . 30726 1 368 . 1 . 1 40 40 THR HG22 H 1 1.082 0.020 . 1 . . . . A 40 THR HG22 . 30726 1 369 . 1 . 1 40 40 THR HG23 H 1 1.082 0.020 . 1 . . . . A 40 THR HG23 . 30726 1 370 . 1 . 1 40 40 THR CA C 13 58.904 0.3 . 1 . . . . A 40 THR CA . 30726 1 371 . 1 . 1 40 40 THR CB C 13 66.779 0.3 . 1 . . . . A 40 THR CB . 30726 1 372 . 1 . 1 40 40 THR CG2 C 13 18.644 0.3 . 1 . . . . A 40 THR CG2 . 30726 1 373 . 1 . 1 40 40 THR N N 15 114.918 0.3 . 1 . . . . A 40 THR N . 30726 1 374 . 1 . 1 41 41 GLY H H 1 8.266 0.020 . 1 . . . . A 41 GLY H . 30726 1 375 . 1 . 1 41 41 GLY HA2 H 1 3.869 0.020 . 1 . . . . A 41 GLY HA2 . 30726 1 376 . 1 . 1 41 41 GLY HA3 H 1 3.869 0.020 . 1 . . . . A 41 GLY HA3 . 30726 1 377 . 1 . 1 41 41 GLY CA C 13 42.420 0.3 . 1 . . . . A 41 GLY CA . 30726 1 378 . 1 . 1 41 41 GLY N N 15 110.981 0.3 . 1 . . . . A 41 GLY N . 30726 1 379 . 1 . 1 42 42 GLY H H 1 8.018 0.020 . 1 . . . . A 42 GLY H . 30726 1 380 . 1 . 1 42 42 GLY HA2 H 1 4.020 0.020 . 2 . . . . A 42 GLY HA2 . 30726 1 381 . 1 . 1 42 42 GLY HA3 H 1 3.899 0.020 . 2 . . . . A 42 GLY HA3 . 30726 1 382 . 1 . 1 42 42 GLY CA C 13 41.350 0.3 . 1 . . . . A 42 GLY CA . 30726 1 383 . 1 . 1 42 42 GLY N N 15 109.428 0.3 . 1 . . . . A 42 GLY N . 30726 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 30726 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; # Number of dimensions 3 #FORMAT xeasy3D #INAME 1 HN #INAME 2 H #INAME 3 N #SPECTRUM N15NOESY HN H N 1 8.364 8.185 122.488 0 U 1.319000E+04 0.000000E+00 - 0 0 0 0 2 8.185 8.364 120.267 0 U 2.252000E+04 0.000000E+00 - 0 0 0 0 3 8.428 8.250 123.129 0 U 7.255000E+03 0.000000E+00 - 0 0 0 0 4 8.250 8.428 122.019 0 U 1.609000E+04 0.000000E+00 - 0 0 0 0 5 8.585 4.413 119.943 0 U 8.280000E+03 0.000000E+00 - 0 0 0 0 6 8.270 1.834 121.711 0 U 7.686000E+04 0.000000E+00 - 0 0 0 0 7 8.270 2.144 121.711 0 U 2.191000E+04 0.000000E+00 - 0 0 0 0 8 8.270 4.067 121.711 0 U 1.172000E+05 0.000000E+00 - 0 0 0 0 9 8.270 8.270 121.711 0 U 9.034000E+05 0.000000E+00 - 0 0 0 0 13 8.250 1.217 126.590 0 U 7.573000E+04 0.000000E+00 - 0 0 0 0 14 8.250 4.163 126.590 0 U 1.065000E+05 0.000000E+00 - 0 0 0 0 15 8.250 1.630 126.590 0 U 2.154000E+04 0.000000E+00 - 0 0 0 0 16 8.250 8.250 126.590 0 U 8.112000E+05 0.000000E+00 - 0 0 0 0 17 8.250 4.413 126.590 0 U 2.364000E+04 0.000000E+00 - 0 0 0 0 18 8.296 1.245 125.374 0 U 4.233000E+04 0.000000E+00 - 0 0 0 0 19 8.296 1.785 125.374 0 U 8.614000E+03 0.000000E+00 - 0 0 0 0 20 8.296 1.893 125.374 0 U 1.191000E+04 0.000000E+00 - 0 0 0 0 21 8.296 4.080 125.374 0 U 9.635000E+04 0.000000E+00 - 0 0 0 0 22 8.296 8.296 125.374 0 U 1.524000E+06 0.000000E+00 - 0 0 0 0 23 8.296 4.171 125.374 0 U 2.465000E+04 0.000000E+00 - 0 0 0 0 24 8.163 4.124 124.853 0 U 1.061000E+05 0.000000E+00 - 0 0 0 0 25 8.163 4.130 124.853 0 U 1.061000E+05 0.000000E+00 - 0 0 0 0 26 8.163 1.236 124.853 0 U 4.999000E+04 0.000000E+00 - 0 0 0 0 27 8.163 1.886 124.853 0 U 6.408000E+03 0.000000E+00 - 0 0 0 0 28 8.163 1.462 124.853 0 U 1.005000E+04 0.000000E+00 - 0 0 0 0 29 8.163 1.621 124.853 0 U 1.370000E+04 0.000000E+00 - 0 0 0 0 30 8.163 8.163 124.853 0 U 9.435000E+05 0.000000E+00 - 0 0 0 0 31 8.492 2.996 122.922 0 U 1.280000E+04 0.000000E+00 - 0 0 0 0 32 8.492 3.856 122.922 0 U 6.435000E+03 0.000000E+00 - 0 0 0 0 33 8.492 2.109 122.922 0 U 1.232000E+04 0.000000E+00 - 0 0 0 0 34 8.492 1.621 122.922 0 U 3.951000E+04 0.000000E+00 - 0 0 0 0 35 8.492 8.492 122.922 0 U 5.133000E+05 0.000000E+00 - 0 0 0 0 36 8.492 1.723 122.922 0 U 2.538000E+04 0.000000E+00 - 0 0 0 0 37 8.492 1.509 122.922 0 U 2.685000E+04 0.000000E+00 - 0 0 0 0 38 8.492 3.037 122.922 0 U 1.075000E+04 0.000000E+00 - 0 0 0 0 39 8.492 4.171 122.922 0 U 8.472000E+04 0.000000E+00 - 0 0 0 0 40 8.492 4.186 122.922 0 U 8.472000E+04 0.000000E+00 - 0 0 0 0 41 8.428 1.564 123.129 0 U 5.117000E+04 0.000000E+00 - 0 0 0 0 42 8.428 4.154 123.129 0 U 1.169000E+05 0.000000E+00 - 0 0 0 0 43 8.428 1.891 123.129 0 U 1.807000E+04 0.000000E+00 - 0 0 0 0 44 8.428 2.170 123.129 0 U 1.279000E+04 0.000000E+00 - 0 0 0 0 45 8.428 8.428 123.129 0 U 6.984000E+05 0.000000E+00 - 0 0 0 0 46 8.428 8.240 123.129 0 U 1.637000E+04 0.000000E+00 - 0 0 0 0 47 8.428 8.245 123.129 0 U 7.255000E+03 0.000000E+00 - 0 0 0 0 48 8.428 8.185 123.129 0 U 1.923000E+03 0.000000E+00 - 0 0 0 0 49 8.428 3.037 123.129 0 U 9.639000E+02 0.000000E+00 - 0 0 0 0 50 8.428 1.658 123.129 0 U 3.735000E+04 0.000000E+00 - 0 0 0 0 51 8.428 1.481 123.129 0 U 3.508000E+04 0.000000E+00 - 0 0 0 0 52 8.428 1.704 123.129 0 U 3.735000E+04 0.000000E+00 - 0 0 0 0 53 8.428 4.186 123.129 0 U 1.305000E+05 0.000000E+00 - 0 0 0 0 54 8.258 2.160 122.937 0 U 1.681000E+04 0.000000E+00 - 0 0 0 0 55 8.258 4.407 122.937 0 U 2.315000E+04 0.000000E+00 - 0 0 0 0 56 8.258 1.727 122.937 0 U 5.191000E+04 0.000000E+00 - 0 0 0 0 57 8.258 1.898 122.937 0 U 2.739000E+04 0.000000E+00 - 0 0 0 0 58 8.258 8.258 122.937 0 U 1.079000E+06 0.000000E+00 - 0 0 0 0 60 8.240 4.163 122.805 0 U 1.162000E+05 0.000000E+00 - 0 0 0 0 61 8.240 1.630 122.805 0 U 4.779000E+04 0.000000E+00 - 0 0 0 0 62 8.240 8.428 122.805 0 U 5.996000E+03 0.000000E+00 - 0 0 0 0 63 8.240 8.240 122.805 0 U 1.105000E+06 0.000000E+00 - 0 0 0 0 64 8.240 1.704 122.805 0 U 4.361000E+04 0.000000E+00 - 0 0 0 0 65 8.240 1.540 122.805 0 U 2.286000E+04 0.000000E+00 - 0 0 0 0 66 8.240 1.281 122.805 0 U 1.838000E+04 0.000000E+00 - 0 0 0 0 68 8.240 4.186 122.805 0 U 1.162000E+05 0.000000E+00 - 0 0 0 0 70 8.364 4.134 122.488 0 U 2.883000E+04 0.000000E+00 - 0 0 0 0 71 8.364 3.910 122.488 0 U 1.034000E+05 0.000000E+00 - 0 0 0 0 72 8.364 1.462 122.488 0 U 4.073000E+04 0.000000E+00 - 0 0 0 0 73 8.364 1.644 122.488 0 U 6.889000E+04 0.000000E+00 - 0 0 0 0 74 8.364 8.364 122.488 0 U 6.111000E+05 0.000000E+00 - 0 0 0 0 75 8.364 8.098 122.488 0 U 1.041000E+04 0.000000E+00 - 0 0 0 0 76 8.270 4.197 121.468 0 U 1.452000E+04 0.000000E+00 - 0 0 0 0 77 8.270 1.833 121.468 0 U 1.456000E+05 0.000000E+00 - 0 0 0 0 78 8.270 2.143 121.468 0 U 4.913000E+04 0.000000E+00 - 0 0 0 0 79 8.270 4.072 121.468 0 U 2.142000E+05 0.000000E+00 - 0 0 0 0 80 8.270 1.918 121.468 0 U 1.045000E+05 0.000000E+00 - 0 0 0 0 81 8.270 8.270 121.468 0 U 1.718000E+06 0.000000E+00 - 0 0 0 0 82 8.297 1.754 122.324 0 U 3.234000E+04 0.000000E+00 - 0 0 0 0 83 8.297 1.924 122.324 0 U 1.412000E+04 0.000000E+00 - 0 0 0 0 84 8.297 4.179 122.324 0 U 2.998000E+04 0.000000E+00 - 0 0 0 0 85 8.297 3.730 122.324 0 U 1.431000E+04 0.000000E+00 - 0 0 0 0 86 8.297 2.102 122.324 0 U 2.285000E+04 0.000000E+00 - 0 0 0 0 87 8.297 4.292 122.324 0 U 9.195000E+04 0.000000E+00 - 0 0 0 0 88 8.297 8.297 122.324 0 U 1.354000E+06 0.000000E+00 - 0 0 0 0 89 8.118 3.087 123.310 0 U 2.001000E+04 0.000000E+00 - 0 0 0 0 90 8.118 4.552 123.310 0 U 6.555000E+04 0.000000E+00 - 0 0 0 0 91 8.118 1.680 123.310 0 U 3.620000E+04 0.000000E+00 - 0 0 0 0 92 8.118 1.794 123.310 0 U 1.991000E+04 0.000000E+00 - 0 0 0 0 93 8.118 2.062 123.310 0 U 1.519000E+04 0.000000E+00 - 0 0 0 0 94 8.118 8.118 123.310 0 U 9.478000E+05 0.000000E+00 - 0 0 0 0 95 8.118 4.065 123.310 0 U 2.292000E+04 0.000000E+00 - 0 0 0 0 96 8.037 2.135 122.281 0 U 6.189000E+03 0.000000E+00 - 0 0 0 0 97 8.037 1.841 122.281 0 U 1.437000E+04 0.000000E+00 - 0 0 0 0 98 8.037 1.886 122.281 0 U 1.465000E+04 0.000000E+00 - 0 0 0 0 99 8.037 4.080 122.281 0 U 8.338000E+04 0.000000E+00 - 0 0 0 0 100 8.037 8.037 122.281 0 U 8.628000E+05 0.000000E+00 - 0 0 0 0 101 8.037 8.236 122.281 0 U 2.987000E+04 0.000000E+00 - 0 0 0 0 102 8.037 8.250 122.281 0 U 3.509000E+04 0.000000E+00 - 0 0 0 0 103 8.037 8.305 122.281 0 U 2.167000E+04 0.000000E+00 - 0 0 0 0 104 8.037 0.736 122.281 0 U 7.991000E+03 0.000000E+00 - 0 0 0 0 105 8.037 1.462 122.281 0 U 7.265000E+04 0.000000E+00 - 0 0 0 0 106 8.037 4.171 122.281 0 U 3.415000E+04 0.000000E+00 - 0 0 0 0 107 8.098 1.564 122.402 0 U 4.677000E+04 0.000000E+00 - 0 0 0 0 108 8.098 1.565 122.402 0 U 4.677000E+04 0.000000E+00 - 0 0 0 0 109 8.098 3.910 122.402 0 U 2.601000E+04 0.000000E+00 - 0 0 0 0 110 8.098 1.644 122.402 0 U 3.809000E+04 0.000000E+00 - 0 0 0 0 111 8.098 1.509 122.402 0 U 4.013000E+04 0.000000E+00 - 0 0 0 0 112 8.098 1.416 122.402 0 U 1.987000E+04 0.000000E+00 - 0 0 0 0 113 8.098 3.037 122.402 0 U -9.560000E+02 0.000000E+00 - 0 0 0 0 114 8.098 8.364 122.402 0 U 1.280000E+04 0.000000E+00 - 0 0 0 0 115 8.098 8.098 122.402 0 U 6.685000E+05 0.000000E+00 - 0 0 0 0 116 8.098 4.065 122.402 0 U 9.768000E+04 0.000000E+00 - 0 0 0 0 117 8.147 1.834 121.861 0 U 1.731000E+04 0.000000E+00 - 0 0 0 0 118 8.147 4.067 121.861 0 U 9.096000E+04 0.000000E+00 - 0 0 0 0 119 8.147 4.124 121.861 0 U 6.030000E+04 0.000000E+00 - 0 0 0 0 120 8.147 2.135 121.861 0 U 1.188000E+04 0.000000E+00 - 0 0 0 0 121 8.147 1.886 121.861 0 U 1.284000E+04 0.000000E+00 - 0 0 0 0 122 8.147 1.462 121.861 0 U 2.443000E+04 0.000000E+00 - 0 0 0 0 123 8.147 1.621 121.861 0 U 3.311000E+04 0.000000E+00 - 0 0 0 0 124 8.147 1.704 121.861 0 U 2.597000E+04 0.000000E+00 - 0 0 0 0 125 8.147 3.027 121.861 0 U -6.650000E+02 0.000000E+00 - 0 0 0 0 126 8.147 8.147 121.861 0 U 6.361000E+05 0.000000E+00 - 0 0 0 0 127 8.250 1.564 122.019 0 U 2.765000E+04 0.000000E+00 - 0 0 0 0 128 8.250 1.833 122.019 0 U 1.350000E+04 0.000000E+00 - 0 0 0 0 129 8.250 4.099 122.019 0 U 7.164000E+04 0.000000E+00 - 0 0 0 0 130 8.250 1.462 122.019 0 U 2.639000E+04 0.000000E+00 - 0 0 0 0 131 8.250 1.630 122.019 0 U 3.375000E+04 0.000000E+00 - 0 0 0 0 132 8.250 1.723 122.019 0 U 1.513000E+04 0.000000E+00 - 0 0 0 0 133 8.250 3.027 122.019 0 U 5.260000E+03 0.000000E+00 - 0 0 0 0 134 8.250 8.250 122.019 0 U 5.094000E+05 0.000000E+00 - 0 0 0 0 135 8.250 4.186 122.019 0 U 3.734000E+04 0.000000E+00 - 0 0 0 0 136 8.259 4.081 121.391 0 U 1.888000E+05 0.000000E+00 - 0 0 0 0 137 8.259 1.826 121.391 0 U 1.181000E+05 0.000000E+00 - 0 0 0 0 138 8.259 2.118 121.391 0 U 5.202000E+04 0.000000E+00 - 0 0 0 0 139 8.259 8.259 121.391 0 U 1.498000E+06 0.000000E+00 - 0 0 0 0 140 8.259 4.065 121.391 0 U 1.888000E+05 0.000000E+00 - 0 0 0 0 141 8.376 4.134 121.989 0 U 8.134000E+04 0.000000E+00 - 0 0 0 0 142 8.376 4.154 121.989 0 U 8.134000E+04 0.000000E+00 - 0 0 0 0 143 8.376 1.792 121.989 0 U 2.933000E+04 0.000000E+00 - 0 0 0 0 144 8.376 1.891 121.989 0 U 1.348000E+04 0.000000E+00 - 0 0 0 0 145 8.376 2.170 121.989 0 U 1.532000E+04 0.000000E+00 - 0 0 0 0 146 8.376 1.462 121.989 0 U 1.676000E+04 0.000000E+00 - 0 0 0 0 147 8.376 1.621 121.989 0 U 1.400000E+04 0.000000E+00 - 0 0 0 0 148 8.376 8.376 121.989 0 U 4.906000E+05 0.000000E+00 - 0 0 0 0 149 8.376 1.658 121.989 0 U 1.375000E+04 0.000000E+00 - 0 0 0 0 150 8.440 4.179 121.780 0 U 7.509000E+04 0.000000E+00 - 0 0 0 0 151 8.440 1.838 121.780 0 U 6.657000E+04 0.000000E+00 - 0 0 0 0 152 8.440 2.113 121.780 0 U 3.045000E+04 0.000000E+00 - 0 0 0 0 153 8.440 8.440 121.780 0 U 1.021000E+06 0.000000E+00 - 0 0 0 0 154 8.440 8.198 121.780 0 U 4.821000E+04 0.000000E+00 - 0 0 0 0 155 8.440 4.080 121.780 0 U 4.124000E+04 0.000000E+00 - 0 0 0 0 156 8.431 1.785 121.105 0 U 3.838000E+04 0.000000E+00 - 0 0 0 0 157 8.431 1.893 121.105 0 U 2.742000E+04 0.000000E+00 - 0 0 0 0 158 8.431 2.166 121.105 0 U 1.850000E+04 0.000000E+00 - 0 0 0 0 159 8.431 4.080 121.105 0 U 3.901000E+04 0.000000E+00 - 0 0 0 0 160 8.431 8.431 121.105 0 U 1.221000E+06 0.000000E+00 - 0 0 0 0 161 8.431 8.198 121.105 0 U 2.618000E+04 0.000000E+00 - 0 0 0 0 162 8.431 4.262 121.105 0 U 1.003000E+05 0.000000E+00 - 0 0 0 0 163 8.347 4.077 121.241 0 U 8.325000E+04 0.000000E+00 - 0 0 0 0 164 8.347 4.081 121.241 0 U 8.325000E+04 0.000000E+00 - 0 0 0 0 165 8.347 2.148 121.241 0 U 3.884000E+04 0.000000E+00 - 0 0 0 0 166 8.347 2.703 121.241 0 U 9.550000E+03 0.000000E+00 - 0 0 0 0 167 8.347 1.810 121.241 0 U 5.872000E+04 0.000000E+00 - 0 0 0 0 168 8.347 1.946 121.241 0 U 3.419000E+04 0.000000E+00 - 0 0 0 0 169 8.347 8.347 121.241 0 U 1.236000E+06 0.000000E+00 - 0 0 0 0 170 8.236 4.197 120.699 0 U 3.736000E+04 0.000000E+00 - 0 0 0 0 171 8.236 1.831 120.699 0 U 5.165000E+04 0.000000E+00 - 0 0 0 0 172 8.236 1.990 120.699 0 U 2.207000E+04 0.000000E+00 - 0 0 0 0 173 8.236 2.200 120.699 0 U 2.671000E+04 0.000000E+00 - 0 0 0 0 174 8.236 2.602 120.699 0 U 7.056000E+03 0.000000E+00 - 0 0 0 0 175 8.236 2.703 120.699 0 U 8.563000E+03 0.000000E+00 - 0 0 0 0 176 8.236 8.037 120.699 0 U 2.521000E+04 0.000000E+00 - 0 0 0 0 177 8.236 8.236 120.699 0 U 1.411000E+06 0.000000E+00 - 0 0 0 0 178 8.236 4.065 120.699 0 U 3.102000E+04 0.000000E+00 - 0 0 0 0 179 8.245 1.564 120.899 0 U 7.073000E+03 0.000000E+00 - 0 0 0 0 180 8.245 1.891 120.899 0 U 4.560000E+04 0.000000E+00 - 0 0 0 0 181 8.245 4.099 120.899 0 U 9.152000E+04 0.000000E+00 - 0 0 0 0 182 8.245 1.805 120.899 0 U 5.236000E+04 0.000000E+00 - 0 0 0 0 183 8.245 1.921 120.899 0 U 4.560000E+04 0.000000E+00 - 0 0 0 0 184 8.245 2.174 120.899 0 U 2.378000E+04 0.000000E+00 - 0 0 0 0 185 8.245 4.156 120.899 0 U 7.846000E+04 0.000000E+00 - 0 0 0 0 186 8.245 8.428 120.899 0 U 2.108000E+04 0.000000E+00 - 0 0 0 0 187 8.245 8.245 120.899 0 U 6.629000E+05 0.000000E+00 - 0 0 0 0 188 8.250 4.077 120.795 0 U 8.292000E+04 0.000000E+00 - 0 0 0 0 189 8.250 1.960 120.795 0 U 3.618000E+04 0.000000E+00 - 0 0 0 0 190 8.250 1.810 120.795 0 U 5.825000E+04 0.000000E+00 - 0 0 0 0 191 8.250 2.173 120.795 0 U 3.941000E+04 0.000000E+00 - 0 0 0 0 192 8.250 4.565 120.795 0 U 3.804000E+04 0.000000E+00 - 0 0 0 0 193 8.250 8.250 120.795 0 U 9.665000E+05 0.000000E+00 - 0 0 0 0 194 8.198 3.800 120.397 0 U 6.087000E+04 0.000000E+00 - 0 0 0 0 195 8.198 2.112 120.397 0 U 1.801000E+04 0.000000E+00 - 0 0 0 0 196 8.198 1.946 120.397 0 U 2.386000E+04 0.000000E+00 - 0 0 0 0 197 8.198 1.795 120.397 0 U 4.078000E+04 0.000000E+00 - 0 0 0 0 198 8.198 4.171 120.397 0 U 2.716000E+04 0.000000E+00 - 0 0 0 0 199 8.198 8.440 120.397 0 U 1.305000E+04 0.000000E+00 - 0 0 0 0 200 8.198 8.431 120.397 0 U 1.305000E+04 0.000000E+00 - 0 0 0 0 201 8.198 8.198 120.397 0 U 1.314000E+06 0.000000E+00 - 0 0 0 0 202 8.198 8.362 120.397 0 U 2.346000E+04 0.000000E+00 - 0 0 0 0 203 8.185 3.747 120.267 0 U 4.339000E+04 0.000000E+00 - 0 0 0 0 204 8.185 3.856 120.267 0 U 4.931000E+04 0.000000E+00 - 0 0 0 0 205 8.185 2.109 120.267 0 U 2.833000E+04 0.000000E+00 - 0 0 0 0 206 8.185 1.780 120.267 0 U 4.696000E+04 0.000000E+00 - 0 0 0 0 207 8.185 1.962 120.267 0 U 1.988000E+04 0.000000E+00 - 0 0 0 0 208 8.185 4.156 120.267 0 U 3.723000E+04 0.000000E+00 - 0 0 0 0 209 8.185 8.428 120.267 0 U 2.518000E+04 0.000000E+00 - 0 0 0 0 210 8.185 8.185 120.267 0 U 1.539000E+06 0.000000E+00 - 0 0 0 0 211 8.185 8.539 120.267 0 U 1.447000E+04 0.000000E+00 - 0 0 0 0 212 8.233 2.165 120.191 0 U 1.751000E+04 0.000000E+00 - 0 0 0 0 213 8.233 2.703 120.191 0 U 8.254000E+03 0.000000E+00 - 0 0 0 0 214 8.233 1.841 120.191 0 U 3.517000E+04 0.000000E+00 - 0 0 0 0 215 8.233 1.977 120.191 0 U 1.738000E+04 0.000000E+00 - 0 0 0 0 216 8.233 4.141 120.191 0 U 2.919000E+04 0.000000E+00 - 0 0 0 0 217 8.233 4.535 120.191 0 U 1.072000E+04 0.000000E+00 - 0 0 0 0 218 8.233 8.233 120.191 0 U 9.027000E+05 0.000000E+00 - 0 0 0 0 219 8.585 1.889 119.943 0 U 2.212000E+04 0.000000E+00 - 0 0 0 0 220 8.585 2.143 119.943 0 U 2.336000E+04 0.000000E+00 - 0 0 0 0 221 8.585 1.795 119.943 0 U 4.500000E+04 0.000000E+00 - 0 0 0 0 222 8.585 4.065 119.943 0 U 2.312000E+04 0.000000E+00 - 0 0 0 0 223 8.585 8.585 119.943 0 U 6.876000E+05 0.000000E+00 - 0 0 0 0 224 8.585 8.210 119.943 0 U 2.122000E+04 0.000000E+00 - 0 0 0 0 226 8.250 2.135 119.357 0 U 1.987000E+04 0.000000E+00 - 0 0 0 0 227 8.250 4.130 119.357 0 U 1.002000E+05 0.000000E+00 - 0 0 0 0 228 8.250 1.236 119.357 0 U 2.421000E+04 0.000000E+00 - 0 0 0 0 229 8.250 1.886 119.357 0 U 2.372000E+04 0.000000E+00 - 0 0 0 0 230 8.250 1.780 119.357 0 U 3.876000E+04 0.000000E+00 - 0 0 0 0 231 8.250 4.080 119.357 0 U 9.708000E+04 0.000000E+00 - 0 0 0 0 232 8.250 8.037 119.357 0 U 2.974000E+04 0.000000E+00 - 0 0 0 0 233 8.250 8.250 119.357 0 U 7.580000E+05 0.000000E+00 - 0 0 0 0 234 8.305 1.831 119.118 0 U 5.162000E+03 0.000000E+00 - 0 0 0 0 235 8.305 2.165 119.118 0 U 9.579000E+03 0.000000E+00 - 0 0 0 0 236 8.305 2.602 119.118 0 U 2.811000E+04 0.000000E+00 - 0 0 0 0 237 8.305 2.118 119.118 0 U 9.547000E+03 0.000000E+00 - 0 0 0 0 238 8.305 2.703 119.118 0 U 1.862000E+04 0.000000E+00 - 0 0 0 0 239 8.305 4.535 119.118 0 U 2.213000E+04 0.000000E+00 - 0 0 0 0 240 8.305 8.037 119.118 0 U 1.328000E+04 0.000000E+00 - 0 0 0 0 241 8.305 8.305 119.118 0 U 6.080000E+05 0.000000E+00 - 0 0 0 0 242 8.305 0.736 119.118 0 U 7.822000E+03 0.000000E+00 - 0 0 0 0 243 8.305 1.462 119.118 0 U 1.604000E+04 0.000000E+00 - 0 0 0 0 244 8.305 4.171 119.118 0 U 6.516000E+04 0.000000E+00 - 0 0 0 0 245 8.378 4.429 118.032 0 U 1.067000E+04 0.000000E+00 - 0 0 0 0 246 8.378 8.378 118.032 0 U 6.455000E+05 0.000000E+00 - 0 0 0 0 247 8.378 8.141 118.032 0 U 1.372000E+04 0.000000E+00 - 0 0 0 0 248 8.378 3.763 118.032 0 U 9.051000E+03 0.000000E+00 - 0 0 0 0 249 8.362 3.744 116.797 0 U 1.619000E+04 0.000000E+00 - 0 0 0 0 250 8.362 4.171 116.797 0 U 3.537000E+04 0.000000E+00 - 0 0 0 0 251 8.362 4.353 116.797 0 U 5.535000E+03 0.000000E+00 - 0 0 0 0 252 8.362 8.198 116.797 0 U 7.330000E+03 0.000000E+00 - 0 0 0 0 253 8.362 8.362 116.797 0 U 7.622000E+05 0.000000E+00 - 0 0 0 0 254 8.210 1.889 117.894 0 U 2.060000E+04 0.000000E+00 - 0 0 0 0 255 8.210 2.662 117.894 0 U 2.535000E+04 0.000000E+00 - 0 0 0 0 256 8.210 2.754 117.894 0 U 1.692000E+04 0.000000E+00 - 0 0 0 0 257 8.210 2.109 117.894 0 U 1.347000E+04 0.000000E+00 - 0 0 0 0 258 8.210 1.795 117.894 0 U 2.126000E+04 0.000000E+00 - 0 0 0 0 259 8.210 4.065 117.894 0 U 6.092000E+04 0.000000E+00 - 0 0 0 0 260 8.210 4.565 117.894 0 U 2.734000E+04 0.000000E+00 - 0 0 0 0 261 8.210 8.585 117.894 0 U 1.771000E+04 0.000000E+00 - 0 0 0 0 262 8.210 8.210 117.894 0 U 7.350000E+05 0.000000E+00 - 0 0 0 0 263 8.248 2.165 116.695 0 U 8.402000E+03 0.000000E+00 - 0 0 0 0 264 8.248 3.730 116.695 0 U 3.655000E+04 0.000000E+00 - 0 0 0 0 265 8.248 1.977 116.695 0 U 1.254000E+04 0.000000E+00 - 0 0 0 0 266 8.248 4.141 116.695 0 U 2.055000E+04 0.000000E+00 - 0 0 0 0 267 8.248 4.292 116.695 0 U 3.672000E+04 0.000000E+00 - 0 0 0 0 268 8.248 8.248 116.695 0 U 7.437000E+05 0.000000E+00 - 0 0 0 0 269 8.141 1.075 114.868 0 U 1.147000E+03 0.000000E+00 - 0 0 0 0 270 8.141 4.164 114.868 0 U 8.600000E+03 0.000000E+00 - 0 0 0 0 271 8.141 4.429 114.868 0 U 2.306000E+04 0.000000E+00 - 0 0 0 0 272 8.141 4.292 114.868 0 U 2.682000E+03 0.000000E+00 - 0 0 0 0 273 8.141 8.378 114.868 0 U 3.171000E+03 0.000000E+00 - 0 0 0 0 274 8.141 8.141 114.868 0 U 7.551000E+05 0.000000E+00 - 0 0 0 0 275 8.539 3.747 110.866 0 U 5.359000E+04 0.000000E+00 - 0 0 0 0 276 8.539 3.856 110.866 0 U 6.019000E+04 0.000000E+00 - 0 0 0 0 277 8.539 8.185 110.866 0 U 1.938000E+04 0.000000E+00 - 0 0 0 0 278 8.539 8.539 110.866 0 U 7.124000E+05 0.000000E+00 - 0 0 0 0 279 8.539 1.723 110.866 0 U 1.991000E+04 0.000000E+00 - 0 0 0 0 280 8.539 1.509 110.866 0 U 1.482000E+04 0.000000E+00 - 0 0 0 0 281 8.539 4.171 110.866 0 U 9.820000E+04 0.000000E+00 - 0 0 0 0 282 8.266 1.075 110.981 0 U 1.125000E+04 0.000000E+00 - 0 0 0 0 283 8.266 4.292 110.981 0 U 1.625000E+04 0.000000E+00 - 0 0 0 0 284 8.266 3.869 110.981 0 U 1.429000E+04 0.000000E+00 - 0 0 0 0 285 8.266 8.266 110.981 0 U 8.648000E+05 0.000000E+00 - 0 0 0 0 287 8.012 3.899 109.356 0 U 4.632000E+03 0.000000E+00 - 0 0 0 0 288 8.012 3.869 109.356 0 U 8.203000E+03 0.000000E+00 - 0 0 0 0 289 8.012 8.012 109.356 0 U 1.380000E+06 0.000000E+00 - 0 0 0 0 290 8.247 3.800 108.005 0 U 5.539000E+04 0.000000E+00 - 0 0 0 0 291 8.247 8.247 108.005 0 U 8.088000E+05 0.000000E+00 - 0 0 0 0 292 8.247 4.171 108.005 0 U 4.773000E+04 0.000000E+00 - 0 0 0 0 99 8.150 8.116 123.238 1 U 2.105000E+03 0.000000E+00 e 0 0 0 0 100 8.150 1.611 123.238 1 U 4.019000E+00 0.000000E+00 e 0 0 0 0 101 8.150 8.386 123.238 1 U 4.086000E+02 0.000000E+00 e 0 0 0 0 102 8.150 1.644 123.238 1 U 4.698000E+02 0.000000E+00 e 0 0 0 0 103 8.150 8.386 123.238 1 U 3.029000E+02 0.000000E+00 e 0 0 0 0 104 8.116 8.386 122.426 1 U 1.056000E+03 0.000000E+00 e 0 0 0 0 105 8.386 8.436 122.454 1 U 2.014000E+01 0.000000E+00 e 0 0 0 0 106 8.436 8.436 121.882 1 U 1.166000E+02 0.000000E+00 e 0 0 0 0 107 8.436 8.505 121.882 1 U 5.291000E+01 0.000000E+00 e 0 0 0 0 108 8.436 8.505 123.140 1 U 1.216000E+02 0.000000E+00 e 0 0 0 0 109 8.505 8.532 122.856 1 U 3.281000E+03 0.000000E+00 e 0 0 0 0 110 8.505 8.195 122.856 1 U 7.478000E+01 0.000000E+00 e 0 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . . 12 ppm . . . 4.701 . . 30726 1 2 . . N 15 N . . 35 ppm . . . 118 . . 30726 1 3 . . H 1 H . . 12 ppm . . . 4.701 . . 30726 1 stop_ save_