data_52438 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52438 _Entry.Title ; NMR assignment of the Y271pCMF variant of human Nucleophosmin DNA-binding domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-05-01 _Entry.Accession_date 2024-05-01 _Entry.Last_release_date 2024-05-01 _Entry.Original_release_date 2024-05-01 _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 'Backbone 1H and 15N chemical-shift assignments of the phosphomimetic Y271pCMF NPM1 DNA-binding domain' _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 Pablo Rivero-Garcia . . . 0009-0002-2454-4056 52438 2 Rafael Giner-Arroyo . L. . 0000-0003-2651-7916 52438 3 Joaquin Tamargo-Azpilicueta . . . 0000-0001-8504-4472 52438 4 Abbey Telfer . . . 0000-0002-7525-8052 52438 5 Elisa Frezza . . . 0000-0003-0122-7859 52438 6 Adrian Velazquez-Campoy . . . 0000-0001-5702-4538 52438 7 Sofia Diaz-Moreno . . . 0000-0001-7616-6515 52438 8 Miguel 'De la Rosa' . A. . 0000-0003-1187-5737 52438 9 Irene Diaz-Moreno . . . 0000-0002-5318-7644 52438 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Biointeractomics Lab, University of Seville - CSIC' . 52438 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52438 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 58 52438 '1H chemical shifts' 58 52438 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 1 . . 2026-01-26 . original BMRB . 52438 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52439 'S254D/S260D variant of human Nucleophosmin DNA-binding domain' 52438 PDB 2LLH 'NMR structure of wild-type Npm1_c70' 52438 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52438 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Multisite phosphorylation of the AML-linked C-terminal of nucleophosmin (NPM1) orchestrates protein stability, DNA binding, and charge block-driven phase separation ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Pablo Rivero-Garcia . . . . 52438 1 2 Rafael Giner-Arroyo . L. . . 52438 1 3 Joaquin Tamargo-Azpilicueta . . . . 52438 1 4 Abbey Telfer . . . . 52438 1 5 Elisa Frezza . . . . 52438 1 6 Adrian Velazquez-Campoy . . . . 52438 1 7 Sofia Diaz-Moreno . . . . 52438 1 8 Miguel 'De la Rosa' . A. . . 52438 1 9 Irene Diaz-Moreno . . . . 52438 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Acute myeloid leukemia' 52438 1 'DNA/RNA binding protein' 52438 1 'Histone chaperone' 52438 1 'Nuclear Magnetic Resonance' 52438 1 'Nucleolus, Nucleophosmin' 52438 1 'Phosphomimetic mutants' 52438 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52438 _Assembly.ID 1 _Assembly.Name 'NPM1 C70 Y271pCMF' _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 no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10313.75 _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 'NPM1 C70 Y271pCMF' 1 $entity_1 . . yes native no no . . . 52438 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'DNA/RNA binding' 52438 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52438 _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 ; MGSSHHHHHHSSGLVPRGSH MESFKKQEKTPKTPKGPSSV EDIKAKMQASIEKGGSLPKV EAKFINXVKNCFRMTDQEAI QDLWQWRKSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Residues are identified with numbers ranging 2-70, starting at (2) ESFK... and ending at ...WRKSL (70), both sequences included. X stands for pCMF. ; _Entity.Polymer_author_seq_details ; Polyhistidine tag is included in the reference sequence, although not included in the assignment. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID 1PA _Entity.Nonpolymer_comp_label $chem_comp_1PA _Entity.Number_of_monomers 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'C70, C-end DNA binding domain' _Entity.Mutation Y271pCMF _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10313.75 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The molecular entity name, NPM C70 Y271pCMF, refers to a phosphomimetic variant of the C-end domain of the NPM, with mutation at position 47 in the C70 construct. ; _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 'DNA/RNA-binding domain' 52438 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 -19 MET . 52438 1 2 -18 GLY . 52438 1 3 -17 SER . 52438 1 4 -16 SER . 52438 1 5 -15 HIS . 52438 1 6 -14 HIS . 52438 1 7 -13 HIS . 52438 1 8 -12 HIS . 52438 1 9 -11 HIS . 52438 1 10 -10 HIS . 52438 1 11 -9 SER . 52438 1 12 -8 SER . 52438 1 13 -7 GLY . 52438 1 14 -6 LEU . 52438 1 15 -5 VAL . 52438 1 16 -4 PRO . 52438 1 17 -3 ARG . 52438 1 18 -2 GLY . 52438 1 19 -1 SER . 52438 1 20 0 HIS . 52438 1 21 1 MET . 52438 1 22 2 GLU . 52438 1 23 3 SER . 52438 1 24 4 PHE . 52438 1 25 5 LYS . 52438 1 26 6 LYS . 52438 1 27 7 GLN . 52438 1 28 8 GLU . 52438 1 29 9 LYS . 52438 1 30 10 THR . 52438 1 31 11 PRO . 52438 1 32 12 LYS . 52438 1 33 13 THR . 52438 1 34 14 PRO . 52438 1 35 15 LYS . 52438 1 36 16 GLY . 52438 1 37 17 PRO . 52438 1 38 18 SER . 52438 1 39 19 SER . 52438 1 40 20 VAL . 52438 1 41 21 GLU . 52438 1 42 22 ASP . 52438 1 43 23 ILE . 52438 1 44 24 LYS . 52438 1 45 25 ALA . 52438 1 46 26 LYS . 52438 1 47 27 MET . 52438 1 48 28 GLN . 52438 1 49 29 ALA . 52438 1 50 30 SER . 52438 1 51 31 ILE . 52438 1 52 32 GLU . 52438 1 53 33 LYS . 52438 1 54 34 GLY . 52438 1 55 35 GLY . 52438 1 56 36 SER . 52438 1 57 37 LEU . 52438 1 58 38 PRO . 52438 1 59 39 LYS . 52438 1 60 40 VAL . 52438 1 61 41 GLU . 52438 1 62 42 ALA . 52438 1 63 43 LYS . 52438 1 64 44 PHE . 52438 1 65 45 ILE . 52438 1 66 46 ASN . 52438 1 67 47 1PA . 52438 1 68 48 VAL . 52438 1 69 49 LYS . 52438 1 70 50 ASN . 52438 1 71 51 CYS . 52438 1 72 52 PHE . 52438 1 73 53 ARG . 52438 1 74 54 MET . 52438 1 75 55 THR . 52438 1 76 56 ASP . 52438 1 77 57 GLN . 52438 1 78 58 GLU . 52438 1 79 59 ALA . 52438 1 80 60 ILE . 52438 1 81 61 GLN . 52438 1 82 62 ASP . 52438 1 83 63 LEU . 52438 1 84 64 TRP . 52438 1 85 65 GLN . 52438 1 86 66 TRP . 52438 1 87 67 ARG . 52438 1 88 68 LYS . 52438 1 89 69 SER . 52438 1 90 70 LEU . 52438 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 52438 1 . GLY 2 2 52438 1 . SER 3 3 52438 1 . SER 4 4 52438 1 . HIS 5 5 52438 1 . HIS 6 6 52438 1 . HIS 7 7 52438 1 . HIS 8 8 52438 1 . HIS 9 9 52438 1 . HIS 10 10 52438 1 . SER 11 11 52438 1 . SER 12 12 52438 1 . GLY 13 13 52438 1 . LEU 14 14 52438 1 . VAL 15 15 52438 1 . PRO 16 16 52438 1 . ARG 17 17 52438 1 . GLY 18 18 52438 1 . SER 19 19 52438 1 . HIS 20 20 52438 1 . MET 21 21 52438 1 . GLU 22 22 52438 1 . SER 23 23 52438 1 . PHE 24 24 52438 1 . LYS 25 25 52438 1 . LYS 26 26 52438 1 . GLN 27 27 52438 1 . GLU 28 28 52438 1 . LYS 29 29 52438 1 . THR 30 30 52438 1 . PRO 31 31 52438 1 . LYS 32 32 52438 1 . THR 33 33 52438 1 . PRO 34 34 52438 1 . LYS 35 35 52438 1 . GLY 36 36 52438 1 . PRO 37 37 52438 1 . SER 38 38 52438 1 . SER 39 39 52438 1 . VAL 40 40 52438 1 . GLU 41 41 52438 1 . ASP 42 42 52438 1 . ILE 43 43 52438 1 . LYS 44 44 52438 1 . ALA 45 45 52438 1 . LYS 46 46 52438 1 . MET 47 47 52438 1 . GLN 48 48 52438 1 . ALA 49 49 52438 1 . SER 50 50 52438 1 . ILE 51 51 52438 1 . GLU 52 52 52438 1 . LYS 53 53 52438 1 . GLY 54 54 52438 1 . GLY 55 55 52438 1 . SER 56 56 52438 1 . LEU 57 57 52438 1 . PRO 58 58 52438 1 . LYS 59 59 52438 1 . VAL 60 60 52438 1 . GLU 61 61 52438 1 . ALA 62 62 52438 1 . LYS 63 63 52438 1 . PHE 64 64 52438 1 . ILE 65 65 52438 1 . ASN 66 66 52438 1 . 1PA 67 67 52438 1 . VAL 68 68 52438 1 . LYS 69 69 52438 1 . ASN 70 70 52438 1 . CYS 71 71 52438 1 . PHE 72 72 52438 1 . ARG 73 73 52438 1 . MET 74 74 52438 1 . THR 75 75 52438 1 . ASP 76 76 52438 1 . GLN 77 77 52438 1 . GLU 78 78 52438 1 . ALA 79 79 52438 1 . ILE 80 80 52438 1 . GLN 81 81 52438 1 . ASP 82 82 52438 1 . LEU 83 83 52438 1 . TRP 84 84 52438 1 . GLN 85 85 52438 1 . TRP 86 86 52438 1 . ARG 87 87 52438 1 . LYS 88 88 52438 1 . SER 89 89 52438 1 . LEU 90 90 52438 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 52438 _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 . . . . . . . . . . . NPM1 'Gene ID: 4869' 52438 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 52438 _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' . . . Escherichia coli B BL21(DE3) . plasmid . . pET28+(a) . . . 52438 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1PA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1PA _Chem_comp.Entry_ID 52438 _Chem_comp.ID 1PA _Chem_comp.Provenance PDB _Chem_comp.Name 4-(carboxymethyl)-L-phenylalanine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code 1PA _Chem_comp.PDB_code 1PA _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 F _Chem_comp.Three_letter_code 1PA _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 16 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)/t9-/m0/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 PHE _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 p-(carboxymethyl)phenylalanine _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H13 N O4' _Chem_comp.Formula_weight 223.225 _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 1BHF _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C11H13NO4/c12-9(11(15)16)5-7-1-3-8(4-2-7)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)(H,15,16)/t9-/m0/s1 InChI InChI 1.03 52438 1PA LJHYWUVYIKCPGU-VIFPVBQESA-N InChIKey InChI 1.03 52438 1PA N[C@@H](Cc1ccc(CC(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 52438 1PA N[CH](Cc1ccc(CC(O)=O)cc1)C(O)=O SMILES CACTVS 3.370 52438 1PA O=C(O)C(N)Cc1ccc(cc1)CC(=O)O SMILES ACDLabs 12.01 52438 1PA c1cc(ccc1CC(C(=O)O)N)CC(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 52438 1PA c1cc(ccc1C[C@@H](C(=O)O)N)CC(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 52438 1PA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-azanyl-3-[4-(carboxymethyl)phenyl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 52438 1PA 4-(carboxymethyl)-L-phenylalanine 'SYSTEMATIC NAME' ACDLabs 12.01 52438 1PA 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 . . . . 26.909 . -2.618 . -1.795 . -2.745 1.536 -0.612 1 . 52438 1PA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 26.816 . -1.620 . -0.732 . -2.901 0.093 -0.381 2 . 52438 1PA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 27.302 . -0.274 . -1.273 . -1.959 -0.348 0.741 3 . 52438 1PA CG CG CG CG . C . . N 0 . . . 1 Y N . . . . 28.774 . -0.282 . -1.527 . -0.530 -0.167 0.298 4 . 52438 1PA CD1 CD1 CD1 CD1 . C . . N 0 . . . 1 Y N . . . . 29.675 . -0.288 . -0.460 . 0.121 1.028 0.536 5 . 52438 1PA CE1 CE1 CE1 CE1 . C . . N 0 . . . 1 Y N . . . . 31.060 . -0.352 . -0.690 . 1.432 1.194 0.130 6 . 52438 1PA CD2 CD2 CD2 CD2 . C . . N 0 . . . 1 Y N . . . . 29.278 . -0.338 . -2.821 . 0.131 -1.199 -0.341 7 . 52438 1PA CE2 CE2 CE2 CE2 . C . . N 0 . . . 1 Y N . . . . 30.665 . -0.405 . -3.043 . 1.442 -1.033 -0.747 8 . 52438 1PA CZ CZ CZ CZ . C . . N 0 . . . 1 Y N . . . . 31.570 . -0.415 . -1.985 . 2.091 0.164 -0.514 9 . 52438 1PA CH CH CH CH . C . . N 0 . . . 1 N N . . . . 33.062 . -0.545 . -2.237 . 3.520 0.345 -0.957 10 . 52438 1PA CO CO CO CO . C . . N 0 . . . 1 N N . . . . 33.861 . -0.983 . -1.018 . 4.448 -0.089 0.148 11 . 52438 1PA O1 O1 O1 O1 . O . . N 0 . . . 1 N N . . . . 33.587 . -2.061 . -0.454 . 5.777 -0.015 -0.023 12 . 52438 1PA O2 O2 O2 O2 . O . . N 0 . . . 1 N N . . . . 34.762 . -0.237 . -0.598 . 3.995 -0.503 1.189 13 . 52438 1PA C C C C . C . . N 0 . . . 1 N N . . . . 25.431 . -1.443 . -0.102 . -4.325 -0.202 0.013 14 . 52438 1PA O O O O . O . . N 0 . . . 1 N N . . . . 24.448 . -1.116 . -0.777 . -5.029 0.682 0.442 15 . 52438 1PA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 25.381 . -1.654 . 1.201 . -4.813 -1.446 -0.113 16 . 52438 1PA H H H HN1 . H . . N 0 . . . 1 N N . . . . 26.593 . -3.502 . -1.451 . -3.309 1.840 -1.391 17 . 52438 1PA H2 H2 H2 HN2 . H . . N 0 . . . 1 N Y . . . . 26.338 . -2.337 . -2.566 . -2.966 2.061 0.221 18 . 52438 1PA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 27.451 . -1.999 . 0.082 . -2.657 -0.449 -1.295 19 . 52438 1PA HB2 HB2 HB2 HB1 . H . . N 0 . . . 1 N N . . . . 26.781 . -0.064 . -2.219 . -2.144 0.256 1.629 20 . 52438 1PA HB3 HB3 HB3 HB2 . H . . N 0 . . . 1 N N . . . . 27.075 . 0.508 . -0.533 . -2.138 -1.398 0.973 21 . 52438 1PA HD1 HD1 HD1 HD1 . H . . N 0 . . . 1 N N . . . . 29.303 . -0.243 . 0.553 . -0.394 1.833 1.040 22 . 52438 1PA HE1 HE1 HE1 HE1 . H . . N 0 . . . 1 N N . . . . 31.739 . -0.352 . 0.150 . 1.940 2.129 0.316 23 . 52438 1PA HD2 HD2 HD2 HD2 . H . . N 0 . . . 1 N N . . . . 28.600 . -0.330 . -3.662 . -0.376 -2.135 -0.523 24 . 52438 1PA HE2 HE2 HE2 HE2 . H . . N 0 . . . 1 N N . . . . 31.036 . -0.450 . -4.056 . 1.959 -1.840 -1.246 25 . 52438 1PA HH2 HH2 HH2 HH1 . H . . N 0 . . . 1 N N . . . . 33.209 . -1.296 . -3.027 . 3.705 -0.260 -1.845 26 . 52438 1PA HH3 HH3 HH3 HH2 . H . . N 0 . . . 1 N N . . . . 33.439 . 0.438 . -2.555 . 3.698 1.395 -1.189 27 . 52438 1PA HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 N N . . . . 34.159 . -2.181 . 0.295 . 6.332 -0.305 0.714 28 . 52438 1PA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 24.494 . -1.515 . 1.511 . -5.732 -1.586 0.153 29 . 52438 1PA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA N N 1 . 52438 1PA 2 . SING N H N N 2 . 52438 1PA 3 . SING N H2 N N 3 . 52438 1PA 4 . SING CA CB N N 4 . 52438 1PA 5 . SING CA C N N 5 . 52438 1PA 6 . SING CA HA N N 6 . 52438 1PA 7 . SING CB CG N N 7 . 52438 1PA 8 . SING CB HB2 N N 8 . 52438 1PA 9 . SING CB HB3 N N 9 . 52438 1PA 10 . DOUB CG CD1 Y N 10 . 52438 1PA 11 . SING CG CD2 Y N 11 . 52438 1PA 12 . SING CD1 CE1 Y N 12 . 52438 1PA 13 . SING CD1 HD1 N N 13 . 52438 1PA 14 . DOUB CE1 CZ Y N 14 . 52438 1PA 15 . SING CE1 HE1 N N 15 . 52438 1PA 16 . DOUB CD2 CE2 Y N 16 . 52438 1PA 17 . SING CD2 HD2 N N 17 . 52438 1PA 18 . SING CE2 CZ Y N 18 . 52438 1PA 19 . SING CE2 HE2 N N 19 . 52438 1PA 20 . SING CZ CH N N 20 . 52438 1PA 21 . SING CH CO N N 21 . 52438 1PA 22 . SING CH HH2 N N 22 . 52438 1PA 23 . SING CH HH3 N N 23 . 52438 1PA 24 . SING CO O1 N N 24 . 52438 1PA 25 . DOUB CO O2 N N 25 . 52438 1PA 26 . SING O1 HO1 N N 26 . 52438 1PA 27 . DOUB C O N N 27 . 52438 1PA 28 . SING C OXT N N 28 . 52438 1PA 29 . SING OXT HXT N N 29 . 52438 1PA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52438 _Sample.ID 1 _Sample.Name '15N NPM1 C70 Y271pCMF 380 uM' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'NPM1 C70 Y271pCMF' '[U-100% 15N]' . . 1 $entity_1 . . 380 . . uM . . . . 52438 1 2 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 52438 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52438 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 52438 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52438 _Sample.ID 2 _Sample.Name '15N NPM1 C70 Y271pCMF 700 uM' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 'NPM1 C70 Y271pCMF' '[U-100% 15N]' . . 1 $entity_1 . . 700 . . uM . . . . 52438 2 2 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 52438 2 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52438 2 4 TCEP 'natural abundance' . . . . . . 3.5 . . mM . . . . 52438 2 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 52438 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Temperature 298 K' _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' 20 . mM 52438 1 pH 7.2 . pH 52438 1 pressure 1 . atm 52438 1 temperature 298 . K 52438 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52438 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details 'Powered by POKY software' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52438 1 'chemical shift calculation' . 52438 1 'peak picking' . 52438 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52438 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52438 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52438 _Software.ID 3 _Software.Type . _Software.Name Origin _Software.Version 8.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 52438 3 'data analysis' . 52438 3 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 52438 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 500 MHz' _NMR_spectrometer.Details 'Equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 52438 _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 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52438 1 2 '3D 1H-15N NOESY-HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52438 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 52438 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'NPM1 C70 Y271pCMF' _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 H 1 na na . . . . na 0 na direct 1 . . . . . 52438 1 N 15 na na . . . . na 0 na direct 1 . . . . . 52438 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 52438 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'NPM1 C70 Y271pCMF' _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 '2D 1H-15N HSQC' . . . 52438 1 2 '3D 1H-15N NOESY-HSQC' . . . 52438 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 . . 52438 1 2 $software_2 . . 52438 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 25 25 LYS H H 1 7.992 0.00 . 1 . . . . . 5 LYS H . 52438 1 2 . 1 . 1 25 25 LYS N N 15 122.529 0.01 . 1 . . . . . 5 LYS N . 52438 1 3 . 1 . 1 26 26 LYS H H 1 8.151 0.01 . 1 . . . . . 6 LYS H . 52438 1 4 . 1 . 1 26 26 LYS N N 15 122.796 0.00 . 1 . . . . . 6 LYS N . 52438 1 5 . 1 . 1 29 29 LYS H H 1 8.390 0.00 . 1 . . . . . 9 LYS H . 52438 1 6 . 1 . 1 29 29 LYS N N 15 123.195 0.00 . 1 . . . . . 9 LYS N . 52438 1 7 . 1 . 1 30 30 THR H H 1 8.146 0.00 . 1 . . . . . 10 THR H . 52438 1 8 . 1 . 1 30 30 THR N N 15 118.131 0.00 . 1 . . . . . 10 THR N . 52438 1 9 . 1 . 1 32 32 LYS H H 1 8.403 0.00 . 1 . . . . . 12 LYS H . 52438 1 10 . 1 . 1 32 32 LYS N N 15 121.950 0.00 . 1 . . . . . 12 LYS N . 52438 1 11 . 1 . 1 33 33 THR H H 1 7.841 0.00 . 1 . . . . . 13 THR H . 52438 1 12 . 1 . 1 33 33 THR N N 15 115.376 0.02 . 1 . . . . . 13 THR N . 52438 1 13 . 1 . 1 35 35 LYS H H 1 8.350 0.00 . 1 . . . . . 15 LYS H . 52438 1 14 . 1 . 1 35 35 LYS N N 15 121.901 0.00 . 1 . . . . . 15 LYS N . 52438 1 15 . 1 . 1 36 36 GLY H H 1 8.231 0.00 . 1 . . . . . 16 GLY H . 52438 1 16 . 1 . 1 36 36 GLY N N 15 110.421 0.01 . 1 . . . . . 16 GLY N . 52438 1 17 . 1 . 1 38 38 SER H H 1 8.519 0.00 . 1 . . . . . 18 SER H . 52438 1 18 . 1 . 1 38 38 SER N N 15 116.823 0.00 . 1 . . . . . 18 SER N . 52438 1 19 . 1 . 1 39 39 SER H H 1 8.519 0.00 . 1 . . . . . 19 SER H . 52438 1 20 . 1 . 1 39 39 SER N N 15 118.179 0.00 . 1 . . . . . 19 SER N . 52438 1 21 . 1 . 1 40 40 VAL H H 1 8.327 0.01 . 1 . . . . . 20 VAL H . 52438 1 22 . 1 . 1 40 40 VAL N N 15 120.844 0.00 . 1 . . . . . 20 VAL N . 52438 1 23 . 1 . 1 41 41 GLU H H 1 8.151 0.00 . 1 . . . . . 21 GLU H . 52438 1 24 . 1 . 1 41 41 GLU N N 15 119.098 0.02 . 1 . . . . . 21 GLU N . 52438 1 25 . 1 . 1 42 42 ASP H H 1 7.823 0.01 . 1 . . . . . 22 ASP H . 52438 1 26 . 1 . 1 42 42 ASP N N 15 120.737 0.03 . 1 . . . . . 22 ASP N . 52438 1 27 . 1 . 1 43 43 ILE H H 1 7.684 0.00 . 1 . . . . . 23 ILE H . 52438 1 28 . 1 . 1 43 43 ILE N N 15 121.285 0.01 . 1 . . . . . 23 ILE N . 52438 1 29 . 1 . 1 44 44 LYS H H 1 8.088 0.00 . 1 . . . . . 24 LYS H . 52438 1 30 . 1 . 1 44 44 LYS N N 15 120.189 0.02 . 1 . . . . . 24 LYS N . 52438 1 31 . 1 . 1 45 45 ALA H H 1 7.470 0.01 . 1 . . . . . 25 ALA H . 52438 1 32 . 1 . 1 45 45 ALA N N 15 119.391 0.02 . 1 . . . . . 25 ALA N . 52438 1 33 . 1 . 1 46 46 LYS H H 1 7.764 0.01 . 1 . . . . . 26 LYS H . 52438 1 34 . 1 . 1 46 46 LYS N N 15 120.230 0.01 . 1 . . . . . 26 LYS N . 52438 1 35 . 1 . 1 47 47 MET H H 1 8.567 0.01 . 1 . . . . . 27 MET H . 52438 1 36 . 1 . 1 47 47 MET N N 15 120.971 0.00 . 1 . . . . . 27 MET N . 52438 1 37 . 1 . 1 48 48 GLN H H 1 8.991 0.00 . 1 . . . . . 28 GLN H . 52438 1 38 . 1 . 1 48 48 GLN N N 15 119.902 0.01 . 1 . . . . . 28 GLN N . 52438 1 39 . 1 . 1 49 49 ALA H H 1 7.876 0.01 . 1 . . . . . 29 ALA H . 52438 1 40 . 1 . 1 49 49 ALA N N 15 121.015 0.01 . 1 . . . . . 29 ALA N . 52438 1 41 . 1 . 1 50 50 SER H H 1 7.737 0.01 . 1 . . . . . 30 SER H . 52438 1 42 . 1 . 1 50 50 SER N N 15 113.427 0.01 . 1 . . . . . 30 SER N . 52438 1 43 . 1 . 1 51 51 ILE H H 1 8.065 0.01 . 1 . . . . . 31 ILE H . 52438 1 44 . 1 . 1 51 51 ILE N N 15 121.833 0.00 . 1 . . . . . 31 ILE N . 52438 1 45 . 1 . 1 52 52 GLU H H 1 8.212 0.01 . 1 . . . . . 32 GLU H . 52438 1 46 . 1 . 1 52 52 GLU N N 15 121.713 0.00 . 1 . . . . . 32 GLU N . 52438 1 47 . 1 . 1 53 53 LYS H H 1 7.391 0.01 . 1 . . . . . 33 LYS H . 52438 1 48 . 1 . 1 53 53 LYS N N 15 116.644 0.03 . 1 . . . . . 33 LYS N . 52438 1 49 . 1 . 1 54 54 GLY H H 1 7.861 0.01 . 1 . . . . . 34 GLY H . 52438 1 50 . 1 . 1 54 54 GLY N N 15 107.709 0.02 . 1 . . . . . 34 GLY N . 52438 1 51 . 1 . 1 55 55 GLY H H 1 8.369 0.01 . 1 . . . . . 35 GLY H . 52438 1 52 . 1 . 1 55 55 GLY N N 15 109.613 0.01 . 1 . . . . . 35 GLY N . 52438 1 53 . 1 . 1 56 56 SER H H 1 8.250 0.02 . 1 . . . . . 36 SER H . 52438 1 54 . 1 . 1 56 56 SER N N 15 113.8 0.00 . 1 . . . . . 36 SER N . 52438 1 55 . 1 . 1 60 60 VAL H H 1 7.015 0.00 . 1 . . . . . 40 VAL H . 52438 1 56 . 1 . 1 60 60 VAL N N 15 118.798 0.00 . 1 . . . . . 40 VAL N . 52438 1 57 . 1 . 1 61 61 GLU H H 1 8.825 0.01 . 1 . . . . . 41 GLU H . 52438 1 58 . 1 . 1 61 61 GLU N N 15 132.071 0.01 . 1 . . . . . 41 GLU N . 52438 1 59 . 1 . 1 62 62 ALA H H 1 8.641 0.00 . 1 . . . . . 42 ALA H . 52438 1 60 . 1 . 1 62 62 ALA N N 15 117.992 0.02 . 1 . . . . . 42 ALA N . 52438 1 61 . 1 . 1 63 63 LYS H H 1 6.580 0.01 . 1 . . . . . 43 LYS H . 52438 1 62 . 1 . 1 63 63 LYS N N 15 113.960 0.00 . 1 . . . . . 43 LYS N . 52438 1 63 . 1 . 1 64 64 PHE H H 1 8.605 0.01 . 1 . . . . . 44 PHE H . 52438 1 64 . 1 . 1 64 64 PHE N N 15 123.575 0.01 . 1 . . . . . 44 PHE N . 52438 1 65 . 1 . 1 65 65 ILE H H 1 8.731 0.01 . 1 . . . . . 45 ILE H . 52438 1 66 . 1 . 1 65 65 ILE N N 15 119.677 0.01 . 1 . . . . . 45 ILE N . 52438 1 67 . 1 . 1 66 66 ASN H H 1 7.429 0.01 . 1 . . . . . 46 ASN H . 52438 1 68 . 1 . 1 66 66 ASN N N 15 116.277 0.01 . 1 . . . . . 46 ASN N . 52438 1 69 . 1 . 1 68 68 VAL H H 1 8.255 0.01 . 1 . . . . . 48 VAL H . 52438 1 70 . 1 . 1 68 68 VAL N N 15 117.621 0.02 . 1 . . . . . 48 VAL N . 52438 1 71 . 1 . 1 69 69 LYS H H 1 8.145 0.01 . 1 . . . . . 49 LYS H . 52438 1 72 . 1 . 1 69 69 LYS N N 15 119.748 0.01 . 1 . . . . . 49 LYS N . 52438 1 73 . 1 . 1 70 70 ASN H H 1 7.983 0.00 . 1 . . . . . 50 ASN H . 52438 1 74 . 1 . 1 70 70 ASN N N 15 115.922 0.00 . 1 . . . . . 50 ASN N . 52438 1 75 . 1 . 1 71 71 CYS H H 1 8.533 0.00 . 1 . . . . . 51 CYS H . 52438 1 76 . 1 . 1 71 71 CYS N N 15 117.172 0.01 . 1 . . . . . 51 CYS N . 52438 1 77 . 1 . 1 72 72 PHE H H 1 7.181 0.01 . 1 . . . . . 52 PHE H . 52438 1 78 . 1 . 1 72 72 PHE N N 15 112.604 0.01 . 1 . . . . . 52 PHE N . 52438 1 79 . 1 . 1 73 73 ARG H H 1 7.161 0.01 . 1 . . . . . 53 ARG H . 52438 1 80 . 1 . 1 73 73 ARG N N 15 114.676 0.03 . 1 . . . . . 53 ARG N . 52438 1 81 . 1 . 1 74 74 MET H H 1 6.822 0.01 . 1 . . . . . 54 MET H . 52438 1 82 . 1 . 1 74 74 MET N N 15 117.046 0.02 . 1 . . . . . 54 MET N . 52438 1 83 . 1 . 1 76 76 ASP H H 1 7.514 0.02 . 1 . . . . . 56 ASP H . 52438 1 84 . 1 . 1 76 76 ASP N N 15 123.923 0.04 . 1 . . . . . 56 ASP N . 52438 1 85 . 1 . 1 77 77 GLN H H 1 8.884 0.00 . 1 . . . . . 57 GLN H . 52438 1 86 . 1 . 1 77 77 GLN N N 15 126.812 0.01 . 1 . . . . . 57 GLN N . 52438 1 87 . 1 . 1 78 78 GLU H H 1 8.244 0.01 . 1 . . . . . 58 GLU H . 52438 1 88 . 1 . 1 78 78 GLU N N 15 119.740 0.02 . 1 . . . . . 58 GLU N . 52438 1 89 . 1 . 1 79 79 ALA H H 1 7.720 0.01 . 1 . . . . . 59 ALA H . 52438 1 90 . 1 . 1 79 79 ALA N N 15 123.518 0.01 . 1 . . . . . 59 ALA N . 52438 1 91 . 1 . 1 80 80 ILE H H 1 8.121 0.01 . 1 . . . . . 60 ILE H . 52438 1 92 . 1 . 1 80 80 ILE N N 15 117.685 0.01 . 1 . . . . . 60 ILE N . 52438 1 93 . 1 . 1 81 81 GLN H H 1 8.031 0.01 . 1 . . . . . 61 GLN H . 52438 1 94 . 1 . 1 81 81 GLN N N 15 119.122 0.02 . 1 . . . . . 61 GLN N . 52438 1 95 . 1 . 1 82 82 ASP H H 1 8.069 0.00 . 1 . . . . . 62 ASP H . 52438 1 96 . 1 . 1 82 82 ASP N N 15 121.274 0.02 . 1 . . . . . 62 ASP N . 52438 1 97 . 1 . 1 83 83 LEU H H 1 8.211 0.01 . 1 . . . . . 63 LEU H . 52438 1 98 . 1 . 1 83 83 LEU N N 15 120.942 0.01 . 1 . . . . . 63 LEU N . 52438 1 99 . 1 . 1 84 84 TRP H H 1 8.863 0.01 . 1 . . . . . 64 TRP H . 52438 1 100 . 1 . 1 84 84 TRP HE1 H 1 9.826 0.00 . 1 . . . . . 64 TRP HE1 . 52438 1 101 . 1 . 1 84 84 TRP N N 15 122.527 0.00 . 1 . . . . . 64 TRP N . 52438 1 102 . 1 . 1 84 84 TRP NE1 N 15 127.787 0.01 . 1 . . . . . 64 TRP NE1 . 52438 1 103 . 1 . 1 85 85 GLN H H 1 8.350 0.00 . 1 . . . . . 65 GLN H . 52438 1 104 . 1 . 1 85 85 GLN N N 15 117.073 0.02 . 1 . . . . . 65 GLN N . 52438 1 105 . 1 . 1 86 86 TRP H H 1 7.785 0.01 . 1 . . . . . 66 TRP H . 52438 1 106 . 1 . 1 86 86 TRP HE1 H 1 10.131 0.01 . 1 . . . . . 66 TRP HE1 . 52438 1 107 . 1 . 1 86 86 TRP N N 15 119.791 0.03 . 1 . . . . . 66 TRP N . 52438 1 108 . 1 . 1 86 86 TRP NE1 N 15 130.730 0.01 . 1 . . . . . 66 TRP NE1 . 52438 1 109 . 1 . 1 87 87 ARG H H 1 8.632 0.00 . 1 . . . . . 67 ARG H . 52438 1 110 . 1 . 1 87 87 ARG N N 15 122.389 0.02 . 1 . . . . . 67 ARG N . 52438 1 111 . 1 . 1 88 88 LYS H H 1 7.909 0.01 . 1 . . . . . 68 LYS H . 52438 1 112 . 1 . 1 88 88 LYS N N 15 118.758 0.01 . 1 . . . . . 68 LYS N . 52438 1 113 . 1 . 1 89 89 SER H H 1 7.079 0.00 . 1 . . . . . 69 SER H . 52438 1 114 . 1 . 1 89 89 SER N N 15 114.871 0.01 . 1 . . . . . 69 SER N . 52438 1 115 . 1 . 1 90 90 LEU H H 1 6.656 0.01 . 1 . . . . . 70 LEU H . 52438 1 116 . 1 . 1 90 90 LEU N N 15 127.795 0.01 . 1 . . . . . 70 LEU N . 52438 1 stop_ save_