data_27884 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27884 _Entry.Title ; Backbone assignment of HMGA1a S64C mutant phosphorylated by Casein Kinase 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-04-25 _Entry.Accession_date 2019-04-25 _Entry.Last_release_date 2019-04-26 _Entry.Original_release_date 2019-04-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 . _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 Bastian Kohl . BK . . 27884 2 Xueyin Zhong . XZ . . 27884 3 Christian Herrmann . CH . . 27884 4 Raphael Stoll . RS . . 27884 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Ruhr University Bochum' . 27884 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27884 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 216 27884 '15N chemical shifts' 73 27884 '1H chemical shifts' 61 27884 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 . . 2019-12-23 2019-04-25 update BMRB 'update entry citation' 27884 1 . . 2019-07-25 2019-04-25 original author 'original release' 27884 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27883 'HMGA1a S64C mutant' 27884 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27884 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31340016 _Citation.Full_citation . _Citation.Title ; Phosphorylation orchestrates the structural ensemble of the intrinsically disordered protein HMGA1a and modulates its DNA binding to the NFkB promoter ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 47 _Citation.Journal_issue 22 _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 11906 _Citation.Page_last 11920 _Citation.Year 2019 _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 Bastian Kohl . BK . . 27884 1 2 Xueyin Zhong . XZ . . 27884 1 3 Christian Herrmann . CH . . 27884 1 4 Raphael Stoll . RS . . 27884 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27884 _Assembly.ID 1 _Assembly.Name 'CK2 HMGA1a S64C' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 11692.08 _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 'CK2 HMGA1a S64C' 1 $HMGA1a A . yes native no no . . . 27884 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes UNP P17096 . . 'solution NMR' . . . 27884 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID Regulation 27884 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HMGA1a _Entity.Sf_category entity _Entity.Sf_framecode HMGA1a _Entity.Entry_ID 27884 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HMGA1a _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 ; MSESSSKSSQPLASKQEKDG TEKRGRGRPRKQPPVSPGTA LVGSQKEPSEVPTPKRPRGR PKGCKNKGAAKTRKTTTTPG RKPRGRPKKLEKEEEEGIXQ EXXEEEQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '1, M' _Entity.Polymer_author_seq_details 'Serine 64 is mutated into a cysteine' _Entity.Ambiguous_conformational_states yes _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation S64C _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P17096 . . . . . . . . . . . . . . . . 27884 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 . 27884 1 2 . SER . 27884 1 3 . GLU . 27884 1 4 . SER . 27884 1 5 . SER . 27884 1 6 . SER . 27884 1 7 . LYS . 27884 1 8 . SER . 27884 1 9 . SER . 27884 1 10 . GLN . 27884 1 11 . PRO . 27884 1 12 . LEU . 27884 1 13 . ALA . 27884 1 14 . SER . 27884 1 15 . LYS . 27884 1 16 . GLN . 27884 1 17 . GLU . 27884 1 18 . LYS . 27884 1 19 . ASP . 27884 1 20 . GLY . 27884 1 21 . THR . 27884 1 22 . GLU . 27884 1 23 . LYS . 27884 1 24 . ARG . 27884 1 25 . GLY . 27884 1 26 . ARG . 27884 1 27 . GLY . 27884 1 28 . ARG . 27884 1 29 . PRO . 27884 1 30 . ARG . 27884 1 31 . LYS . 27884 1 32 . GLN . 27884 1 33 . PRO . 27884 1 34 . PRO . 27884 1 35 . VAL . 27884 1 36 . SER . 27884 1 37 . PRO . 27884 1 38 . GLY . 27884 1 39 . THR . 27884 1 40 . ALA . 27884 1 41 . LEU . 27884 1 42 . VAL . 27884 1 43 . GLY . 27884 1 44 . SER . 27884 1 45 . GLN . 27884 1 46 . LYS . 27884 1 47 . GLU . 27884 1 48 . PRO . 27884 1 49 . SER . 27884 1 50 . GLU . 27884 1 51 . VAL . 27884 1 52 . PRO . 27884 1 53 . THR . 27884 1 54 . PRO . 27884 1 55 . LYS . 27884 1 56 . ARG . 27884 1 57 . PRO . 27884 1 58 . ARG . 27884 1 59 . GLY . 27884 1 60 . ARG . 27884 1 61 . PRO . 27884 1 62 . LYS . 27884 1 63 . GLY . 27884 1 64 . CYS . 27884 1 65 . LYS . 27884 1 66 . ASN . 27884 1 67 . LYS . 27884 1 68 . GLY . 27884 1 69 . ALA . 27884 1 70 . ALA . 27884 1 71 . LYS . 27884 1 72 . THR . 27884 1 73 . ARG . 27884 1 74 . LYS . 27884 1 75 . THR . 27884 1 76 . THR . 27884 1 77 . THR . 27884 1 78 . THR . 27884 1 79 . PRO . 27884 1 80 . GLY . 27884 1 81 . ARG . 27884 1 82 . LYS . 27884 1 83 . PRO . 27884 1 84 . ARG . 27884 1 85 . GLY . 27884 1 86 . ARG . 27884 1 87 . PRO . 27884 1 88 . LYS . 27884 1 89 . LYS . 27884 1 90 . LEU . 27884 1 91 . GLU . 27884 1 92 . LYS . 27884 1 93 . GLU . 27884 1 94 . GLU . 27884 1 95 . GLU . 27884 1 96 . GLU . 27884 1 97 . GLY . 27884 1 98 . ILE . 27884 1 99 . SEP . 27884 1 100 . GLN . 27884 1 101 . GLU . 27884 1 102 . SEP . 27884 1 103 . SEP . 27884 1 104 . GLU . 27884 1 105 . GLU . 27884 1 106 . GLU . 27884 1 107 . GLN . 27884 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 27884 1 . SER 2 2 27884 1 . GLU 3 3 27884 1 . SER 4 4 27884 1 . SER 5 5 27884 1 . SER 6 6 27884 1 . LYS 7 7 27884 1 . SER 8 8 27884 1 . SER 9 9 27884 1 . GLN 10 10 27884 1 . PRO 11 11 27884 1 . LEU 12 12 27884 1 . ALA 13 13 27884 1 . SER 14 14 27884 1 . LYS 15 15 27884 1 . GLN 16 16 27884 1 . GLU 17 17 27884 1 . LYS 18 18 27884 1 . ASP 19 19 27884 1 . GLY 20 20 27884 1 . THR 21 21 27884 1 . GLU 22 22 27884 1 . LYS 23 23 27884 1 . ARG 24 24 27884 1 . GLY 25 25 27884 1 . ARG 26 26 27884 1 . GLY 27 27 27884 1 . ARG 28 28 27884 1 . PRO 29 29 27884 1 . ARG 30 30 27884 1 . LYS 31 31 27884 1 . GLN 32 32 27884 1 . PRO 33 33 27884 1 . PRO 34 34 27884 1 . VAL 35 35 27884 1 . SER 36 36 27884 1 . PRO 37 37 27884 1 . GLY 38 38 27884 1 . THR 39 39 27884 1 . ALA 40 40 27884 1 . LEU 41 41 27884 1 . VAL 42 42 27884 1 . GLY 43 43 27884 1 . SER 44 44 27884 1 . GLN 45 45 27884 1 . LYS 46 46 27884 1 . GLU 47 47 27884 1 . PRO 48 48 27884 1 . SER 49 49 27884 1 . GLU 50 50 27884 1 . VAL 51 51 27884 1 . PRO 52 52 27884 1 . THR 53 53 27884 1 . PRO 54 54 27884 1 . LYS 55 55 27884 1 . ARG 56 56 27884 1 . PRO 57 57 27884 1 . ARG 58 58 27884 1 . GLY 59 59 27884 1 . ARG 60 60 27884 1 . PRO 61 61 27884 1 . LYS 62 62 27884 1 . GLY 63 63 27884 1 . CYS 64 64 27884 1 . LYS 65 65 27884 1 . ASN 66 66 27884 1 . LYS 67 67 27884 1 . GLY 68 68 27884 1 . ALA 69 69 27884 1 . ALA 70 70 27884 1 . LYS 71 71 27884 1 . THR 72 72 27884 1 . ARG 73 73 27884 1 . LYS 74 74 27884 1 . THR 75 75 27884 1 . THR 76 76 27884 1 . THR 77 77 27884 1 . THR 78 78 27884 1 . PRO 79 79 27884 1 . GLY 80 80 27884 1 . ARG 81 81 27884 1 . LYS 82 82 27884 1 . PRO 83 83 27884 1 . ARG 84 84 27884 1 . GLY 85 85 27884 1 . ARG 86 86 27884 1 . PRO 87 87 27884 1 . LYS 88 88 27884 1 . LYS 89 89 27884 1 . LEU 90 90 27884 1 . GLU 91 91 27884 1 . LYS 92 92 27884 1 . GLU 93 93 27884 1 . GLU 94 94 27884 1 . GLU 95 95 27884 1 . GLU 96 96 27884 1 . GLY 97 97 27884 1 . ILE 98 98 27884 1 . SEP 99 99 27884 1 . GLN 100 100 27884 1 . GLU 101 101 27884 1 . SEP 102 102 27884 1 . SEP 103 103 27884 1 . GLU 104 104 27884 1 . GLU 105 105 27884 1 . GLU 106 106 27884 1 . GLN 107 107 27884 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 27884 _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 $HMGA1a . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27884 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 27884 _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 $HMGA1a . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . pET9a . . . 27884 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 27884 _Chem_comp.ID SEP _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOSERINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code SEP _Chem_comp.PDB_code SEP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code S _Chem_comp.Three_letter_code SEP _Chem_comp.Number_atoms_all 19 _Chem_comp.Number_atoms_nh 11 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/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 SER _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 PHOSPHONOSERINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H8 N O6 P' _Chem_comp.Formula_weight 185.072 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BX6 _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 BZQFBWGGLXLEPQ-REOHCLBHSA-N InChIKey InChI 1.03 27884 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 27884 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 27884 SEP InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 InChI InChI 1.03 27884 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 27884 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 27884 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 27884 SEP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-amino-3-phosphonooxy-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 27884 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 27884 SEP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 27884 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 27884 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 27884 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 27884 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 27884 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 27884 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 27884 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 27884 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 27884 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 27884 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 27884 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 27884 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 27884 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 27884 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 27884 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 27884 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 27884 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 27884 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 27884 SEP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 27884 SEP 2 . SING N H no N 2 . 27884 SEP 3 . SING N H2 no N 3 . 27884 SEP 4 . SING CA CB no N 4 . 27884 SEP 5 . SING CA C no N 5 . 27884 SEP 6 . SING CA HA no N 6 . 27884 SEP 7 . SING CB OG no N 7 . 27884 SEP 8 . SING CB HB2 no N 8 . 27884 SEP 9 . SING CB HB3 no N 9 . 27884 SEP 10 . SING OG P no N 10 . 27884 SEP 11 . DOUB C O no N 11 . 27884 SEP 12 . SING C OXT no N 12 . 27884 SEP 13 . SING OXT HXT no N 13 . 27884 SEP 14 . DOUB P O1P no N 14 . 27884 SEP 15 . SING P O2P no N 15 . 27884 SEP 16 . SING P O3P no N 16 . 27884 SEP 17 . SING O2P HOP2 no N 17 . 27884 SEP 18 . SING O3P HOP3 no N 18 . 27884 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27884 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 HMGA1a '[U-99% 13C; U-99% 15N]' . . 1 $HMGA1a . . 1.5 . . mM . . . . 27884 1 2 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 27884 1 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 27884 1 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 27884 1 5 DTT 'natural abundance' . . . . . . 20 . . mM . . . . 27884 1 6 NaF 'natural abundance' . . . . . . 2 . . mM . . . . 27884 1 7 beta-Glycerolphosphat 'natural abundance' . . . . . . 2 . . mM . . . . 27884 1 8 'Sodium pyrophosphate' 'natural abundance' . . . . . . 2 . . mM . . . . 27884 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27884 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 HMGA1a '[U-99% 15N]' . . 1 $HMGA1a . . 1.5 . . mM . . . . 27884 2 2 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 27884 2 3 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 27884 2 4 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 27884 2 5 DTT 'natural abundance' . . . . . . 20 . . mM . . . . 27884 2 6 NaF 'natural abundance' . . . . . . 2 . . mM . . . . 27884 2 7 beta-Glycerolphosphat 'natural abundance' . . . . . . 2 . . mM . . . . 27884 2 8 'Sodium pyrophosphate' 'natural abundance' . . . . . . 2 . . mM . . . . 27884 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 27884 _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' 150 . mM 27884 1 pH 7 . pH 27884 1 pressure 1 . atm 27884 1 temperature 298 . K 27884 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27884 _Software.ID 1 _Software.Type . _Software.Name CCPNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27884 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27884 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27884 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27884 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 27884 _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 spectrometer_1 Bruker Avance . 700 . . . 27884 1 2 spectrometer_2 Bruker DRX . 600 . . . 27884 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 27884 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 4 '3D HNCOCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 5 '3D IPAP-(H)CANCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 6 '3D IPAP-(H)CBCACON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 7 '2D IPAP-NCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 8 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27884 1 9 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27884 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 27884 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27884 _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 0.00 na indirect 0.251449530 . . . . . 27884 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27884 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27884 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27884 _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 $chemical_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' . . . 27884 1 2 '3D HNCO' . . . 27884 1 3 '3D HNCACB' . . . 27884 1 4 '3D HNCOCACB' . . . 27884 1 5 '3D IPAP-(H)CANCO' . . . 27884 1 6 '3D IPAP-(H)CBCACON' . . . 27884 1 7 '2D IPAP-NCO' . . . 27884 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 $CCPNMR . . 27884 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 3 3 GLU CA C 13 62.568 0.000 . 1 . . . . . 3 GLU CA . 27884 1 2 . 1 1 3 3 GLU CB C 13 34.348 0.000 . 1 . . . . . 3 GLU CB . 27884 1 3 . 1 1 4 4 SER H H 1 8.549 0.001 . 1 . . . . . 4 SER H . 27884 1 4 . 1 1 4 4 SER CA C 13 58.578 0.000 . 1 . . . . . 4 SER CA . 27884 1 5 . 1 1 4 4 SER CB C 13 63.998 0.000 . 1 . . . . . 4 SER CB . 27884 1 6 . 1 1 4 4 SER N N 15 116.742 0.010 . 1 . . . . . 4 SER N . 27884 1 7 . 1 1 6 6 SER C C 13 174.763 0.010 . 1 . . . . . 6 SER C . 27884 1 8 . 1 1 6 6 SER CA C 13 58.551 0.000 . 1 . . . . . 6 SER CA . 27884 1 9 . 1 1 6 6 SER CB C 13 63.919 0.000 . 1 . . . . . 6 SER CB . 27884 1 10 . 1 1 7 7 LYS H H 1 8.327 0.000 . 1 . . . . . 7 LYS H . 27884 1 11 . 1 1 7 7 LYS CA C 13 56.576 0.000 . 1 . . . . . 7 LYS CA . 27884 1 12 . 1 1 7 7 LYS N N 15 123.209 0.032 . 1 . . . . . 7 LYS N . 27884 1 13 . 1 1 9 9 SER C C 13 174.126 0.005 . 1 . . . . . 9 SER C . 27884 1 14 . 1 1 9 9 SER CA C 13 58.328 0.000 . 1 . . . . . 9 SER CA . 27884 1 15 . 1 1 9 9 SER CB C 13 63.928 0.000 . 1 . . . . . 9 SER CB . 27884 1 16 . 1 1 10 10 GLN H H 1 8.282 0.001 . 1 . . . . . 10 GLN H . 27884 1 17 . 1 1 10 10 GLN C C 13 173.954 0.001 . 1 . . . . . 10 GLN C . 27884 1 18 . 1 1 10 10 GLN CA C 13 53.851 0.000 . 1 . . . . . 10 GLN CA . 27884 1 19 . 1 1 10 10 GLN CB C 13 29.120 0.000 . 1 . . . . . 10 GLN CB . 27884 1 20 . 1 1 10 10 GLN N N 15 122.883 0.033 . 1 . . . . . 10 GLN N . 27884 1 21 . 1 1 11 11 PRO C C 13 176.959 0.002 . 1 . . . . . 11 PRO C . 27884 1 22 . 1 1 11 11 PRO CA C 13 63.223 0.016 . 1 . . . . . 11 PRO CA . 27884 1 23 . 1 1 11 11 PRO CD C 13 50.732 0.000 . 1 . . . . . 11 PRO CD . 27884 1 24 . 1 1 11 11 PRO N N 15 137.408 0.027 . 1 . . . . . 11 PRO N . 27884 1 25 . 1 1 12 12 LEU H H 1 8.361 0.000 . 1 . . . . . 12 LEU H . 27884 1 26 . 1 1 12 12 LEU CA C 13 55.271 0.000 . 1 . . . . . 12 LEU CA . 27884 1 27 . 1 1 12 12 LEU CB C 13 42.348 0.000 . 1 . . . . . 12 LEU CB . 27884 1 28 . 1 1 12 12 LEU N N 15 122.504 0.041 . 1 . . . . . 12 LEU N . 27884 1 29 . 1 1 13 13 ALA H H 1 8.301 0.000 . 1 . . . . . 13 ALA H . 27884 1 30 . 1 1 13 13 ALA C C 13 177.830 0.001 . 1 . . . . . 13 ALA C . 27884 1 31 . 1 1 13 13 ALA CA C 13 52.600 0.032 . 1 . . . . . 13 ALA CA . 27884 1 32 . 1 1 13 13 ALA CB C 13 19.406 0.000 . 1 . . . . . 13 ALA CB . 27884 1 33 . 1 1 13 13 ALA N N 15 124.946 0.000 . 1 . . . . . 13 ALA N . 27884 1 34 . 1 1 14 14 SER H H 1 8.229 0.001 . 1 . . . . . 14 SER H . 27884 1 35 . 1 1 14 14 SER CA C 13 58.344 0.006 . 1 . . . . . 14 SER CA . 27884 1 36 . 1 1 14 14 SER CB C 13 63.886 0.000 . 1 . . . . . 14 SER CB . 27884 1 37 . 1 1 14 14 SER N N 15 115.075 0.036 . 1 . . . . . 14 SER N . 27884 1 38 . 1 1 17 17 GLU H H 1 8.452 0.000 . 1 . . . . . 17 GLU H . 27884 1 39 . 1 1 17 17 GLU C C 13 176.740 0.005 . 1 . . . . . 17 GLU C . 27884 1 40 . 1 1 17 17 GLU CB C 13 30.469 0.000 . 1 . . . . . 17 GLU CB . 27884 1 41 . 1 1 17 17 GLU N N 15 122.624 0.000 . 1 . . . . . 17 GLU N . 27884 1 42 . 1 1 18 18 LYS H H 1 8.422 0.000 . 1 . . . . . 18 LYS H . 27884 1 43 . 1 1 18 18 LYS C C 13 176.528 0.010 . 1 . . . . . 18 LYS C . 27884 1 44 . 1 1 18 18 LYS CA C 13 56.527 0.073 . 1 . . . . . 18 LYS CA . 27884 1 45 . 1 1 18 18 LYS CB C 13 32.994 0.015 . 1 . . . . . 18 LYS CB . 27884 1 46 . 1 1 18 18 LYS N N 15 122.165 0.015 . 1 . . . . . 18 LYS N . 27884 1 47 . 1 1 19 19 ASP H H 1 8.426 0.003 . 1 . . . . . 19 ASP H . 27884 1 48 . 1 1 19 19 ASP C C 13 176.971 0.002 . 1 . . . . . 19 ASP C . 27884 1 49 . 1 1 19 19 ASP CA C 13 54.554 0.032 . 1 . . . . . 19 ASP CA . 27884 1 50 . 1 1 19 19 ASP CB C 13 41.350 0.027 . 1 . . . . . 19 ASP CB . 27884 1 51 . 1 1 19 19 ASP N N 15 121.387 0.045 . 1 . . . . . 19 ASP N . 27884 1 52 . 1 1 20 20 GLY H H 1 8.455 0.000 . 1 . . . . . 20 GLY H . 27884 1 53 . 1 1 20 20 GLY C C 13 175.009 0.001 . 1 . . . . . 20 GLY C . 27884 1 54 . 1 1 20 20 GLY CA C 13 45.736 0.005 . 1 . . . . . 20 GLY CA . 27884 1 55 . 1 1 20 20 GLY N N 15 109.721 0.023 . 1 . . . . . 20 GLY N . 27884 1 56 . 1 1 21 21 THR H H 1 8.163 0.000 . 1 . . . . . 21 THR H . 27884 1 57 . 1 1 21 21 THR C C 13 175.101 0.003 . 1 . . . . . 21 THR C . 27884 1 58 . 1 1 21 21 THR CA C 13 62.729 0.034 . 1 . . . . . 21 THR CA . 27884 1 59 . 1 1 21 21 THR CB C 13 69.785 0.015 . 1 . . . . . 21 THR CB . 27884 1 60 . 1 1 21 21 THR N N 15 113.658 0.021 . 1 . . . . . 21 THR N . 27884 1 61 . 1 1 22 22 GLU H H 1 8.567 0.001 . 1 . . . . . 22 GLU H . 27884 1 62 . 1 1 22 22 GLU C C 13 176.646 0.000 . 1 . . . . . 22 GLU C . 27884 1 63 . 1 1 22 22 GLU CA C 13 57.052 0.000 . 1 . . . . . 22 GLU CA . 27884 1 64 . 1 1 22 22 GLU CB C 13 30.056 0.000 . 1 . . . . . 22 GLU CB . 27884 1 65 . 1 1 22 22 GLU N N 15 123.162 0.042 . 1 . . . . . 22 GLU N . 27884 1 66 . 1 1 23 23 LYS H H 1 8.309 0.000 . 1 . . . . . 23 LYS H . 27884 1 67 . 1 1 23 23 LYS CA C 13 56.402 0.000 . 1 . . . . . 23 LYS CA . 27884 1 68 . 1 1 23 23 LYS CB C 13 33.057 0.000 . 1 . . . . . 23 LYS CB . 27884 1 69 . 1 1 23 23 LYS N N 15 122.434 0.007 . 1 . . . . . 23 LYS N . 27884 1 70 . 1 1 25 25 GLY C C 13 174.256 0.002 . 1 . . . . . 25 GLY C . 27884 1 71 . 1 1 25 25 GLY CA C 13 45.386 0.000 . 1 . . . . . 25 GLY CA . 27884 1 72 . 1 1 26 26 ARG H H 1 8.271 0.006 . 1 . . . . . 26 ARG H . 27884 1 73 . 1 1 26 26 ARG CA C 13 56.788 0.000 . 1 . . . . . 26 ARG CA . 27884 1 74 . 1 1 26 26 ARG CB C 13 33.115 0.000 . 1 . . . . . 26 ARG CB . 27884 1 75 . 1 1 26 26 ARG N N 15 120.665 0.009 . 1 . . . . . 26 ARG N . 27884 1 76 . 1 1 27 27 GLY H H 1 8.289 0.000 . 1 . . . . . 27 GLY H . 27884 1 77 . 1 1 27 27 GLY C C 13 173.723 0.008 . 1 . . . . . 27 GLY C . 27884 1 78 . 1 1 27 27 GLY CA C 13 45.173 0.000 . 1 . . . . . 27 GLY CA . 27884 1 79 . 1 1 28 28 ARG H H 1 8.186 0.002 . 1 . . . . . 28 ARG H . 27884 1 80 . 1 1 28 28 ARG CA C 13 53.964 0.000 . 1 . . . . . 28 ARG CA . 27884 1 81 . 1 1 28 28 ARG CB C 13 30.187 0.000 . 1 . . . . . 28 ARG CB . 27884 1 82 . 1 1 28 28 ARG N N 15 121.625 0.011 . 1 . . . . . 28 ARG N . 27884 1 83 . 1 1 30 30 ARG H H 1 8.514 0.000 . 1 . . . . . 30 ARG H . 27884 1 84 . 1 1 30 30 ARG N N 15 122.235 0.000 . 1 . . . . . 30 ARG N . 27884 1 85 . 1 1 32 32 GLN C C 13 173.544 0.029 . 1 . . . . . 32 GLN C . 27884 1 86 . 1 1 32 32 GLN CA C 13 53.530 0.000 . 1 . . . . . 32 GLN CA . 27884 1 87 . 1 1 32 32 GLN CB C 13 29.102 0.000 . 1 . . . . . 32 GLN CB . 27884 1 88 . 1 1 33 33 PRO C C 13 174.557 0.005 . 1 . . . . . 33 PRO C . 27884 1 89 . 1 1 33 33 PRO CA C 13 61.572 0.007 . 1 . . . . . 33 PRO CA . 27884 1 90 . 1 1 33 33 PRO CB C 13 30.963 0.000 . 1 . . . . . 33 PRO CB . 27884 1 91 . 1 1 33 33 PRO CD C 13 50.733 0.000 . 1 . . . . . 33 PRO CD . 27884 1 92 . 1 1 33 33 PRO N N 15 138.743 0.038 . 1 . . . . . 33 PRO N . 27884 1 93 . 1 1 34 34 PRO C C 13 176.811 0.003 . 1 . . . . . 34 PRO C . 27884 1 94 . 1 1 34 34 PRO CA C 13 62.915 0.055 . 1 . . . . . 34 PRO CA . 27884 1 95 . 1 1 34 34 PRO CB C 13 32.208 0.000 . 1 . . . . . 34 PRO CB . 27884 1 96 . 1 1 34 34 PRO CD C 13 50.481 0.000 . 1 . . . . . 34 PRO CD . 27884 1 97 . 1 1 34 34 PRO N N 15 135.148 0.037 . 1 . . . . . 34 PRO N . 27884 1 98 . 1 1 35 35 VAL H H 1 8.187 0.000 . 1 . . . . . 35 VAL H . 27884 1 99 . 1 1 35 35 VAL C C 13 176.139 0.001 . 1 . . . . . 35 VAL C . 27884 1 100 . 1 1 35 35 VAL CA C 13 62.128 0.005 . 1 . . . . . 35 VAL CA . 27884 1 101 . 1 1 35 35 VAL CB C 13 32.965 0.000 . 1 . . . . . 35 VAL CB . 27884 1 102 . 1 1 35 35 VAL N N 15 120.190 0.056 . 1 . . . . . 35 VAL N . 27884 1 103 . 1 1 36 36 SER H H 1 8.455 0.000 . 1 . . . . . 36 SER H . 27884 1 104 . 1 1 36 36 SER C C 13 172.936 0.002 . 1 . . . . . 36 SER C . 27884 1 105 . 1 1 36 36 SER CA C 13 56.282 0.000 . 1 . . . . . 36 SER CA . 27884 1 106 . 1 1 36 36 SER CB C 13 63.390 0.000 . 1 . . . . . 36 SER CB . 27884 1 107 . 1 1 36 36 SER N N 15 121.124 0.046 . 1 . . . . . 36 SER N . 27884 1 108 . 1 1 37 37 PRO C C 13 177.593 0.003 . 1 . . . . . 37 PRO C . 27884 1 109 . 1 1 37 37 PRO CA C 13 63.709 0.056 . 1 . . . . . 37 PRO CA . 27884 1 110 . 1 1 37 37 PRO CB C 13 32.237 0.000 . 1 . . . . . 37 PRO CB . 27884 1 111 . 1 1 37 37 PRO CD C 13 50.897 0.000 . 1 . . . . . 37 PRO CD . 27884 1 112 . 1 1 37 37 PRO N N 15 138.073 0.026 . 1 . . . . . 37 PRO N . 27884 1 113 . 1 1 38 38 GLY H H 1 8.467 0.002 . 1 . . . . . 38 GLY H . 27884 1 114 . 1 1 38 38 GLY C C 13 174.514 0.004 . 1 . . . . . 38 GLY C . 27884 1 115 . 1 1 38 38 GLY CA C 13 45.446 0.011 . 1 . . . . . 38 GLY CA . 27884 1 116 . 1 1 38 38 GLY N N 15 109.041 0.043 . 1 . . . . . 38 GLY N . 27884 1 117 . 1 1 39 39 THR H H 1 7.943 0.000 . 1 . . . . . 39 THR H . 27884 1 118 . 1 1 39 39 THR C C 13 174.320 0.000 . 1 . . . . . 39 THR C . 27884 1 119 . 1 1 39 39 THR CA C 13 62.059 0.008 . 1 . . . . . 39 THR CA . 27884 1 120 . 1 1 39 39 THR CB C 13 69.880 0.000 . 1 . . . . . 39 THR CB . 27884 1 121 . 1 1 39 39 THR N N 15 113.896 0.028 . 1 . . . . . 39 THR N . 27884 1 122 . 1 1 40 40 ALA H H 1 8.297 0.000 . 1 . . . . . 40 ALA H . 27884 1 123 . 1 1 40 40 ALA C C 13 177.497 0.001 . 1 . . . . . 40 ALA C . 27884 1 124 . 1 1 40 40 ALA CA C 13 52.535 0.000 . 1 . . . . . 40 ALA CA . 27884 1 125 . 1 1 40 40 ALA CB C 13 19.251 0.000 . 1 . . . . . 40 ALA CB . 27884 1 126 . 1 1 40 40 ALA N N 15 126.567 0.015 . 1 . . . . . 40 ALA N . 27884 1 127 . 1 1 41 41 LEU H H 1 8.223 0.000 . 1 . . . . . 41 LEU H . 27884 1 128 . 1 1 41 41 LEU C C 13 177.481 0.002 . 1 . . . . . 41 LEU C . 27884 1 129 . 1 1 41 41 LEU CA C 13 55.160 0.031 . 1 . . . . . 41 LEU CA . 27884 1 130 . 1 1 41 41 LEU CB C 13 42.301 0.000 . 1 . . . . . 41 LEU CB . 27884 1 131 . 1 1 41 41 LEU N N 15 121.795 0.044 . 1 . . . . . 41 LEU N . 27884 1 132 . 1 1 42 42 VAL H H 1 8.109 0.000 . 1 . . . . . 42 VAL H . 27884 1 133 . 1 1 42 42 VAL C C 13 176.711 0.002 . 1 . . . . . 42 VAL C . 27884 1 134 . 1 1 42 42 VAL CA C 13 62.539 0.009 . 1 . . . . . 42 VAL CA . 27884 1 135 . 1 1 42 42 VAL CB C 13 32.828 0.049 . 1 . . . . . 42 VAL CB . 27884 1 136 . 1 1 42 42 VAL N N 15 121.280 0.022 . 1 . . . . . 42 VAL N . 27884 1 137 . 1 1 43 43 GLY H H 1 8.510 0.000 . 1 . . . . . 43 GLY H . 27884 1 138 . 1 1 43 43 GLY C C 13 174.259 0.002 . 1 . . . . . 43 GLY C . 27884 1 139 . 1 1 43 43 GLY CA C 13 45.362 0.002 . 1 . . . . . 43 GLY CA . 27884 1 140 . 1 1 43 43 GLY N N 15 112.790 0.056 . 1 . . . . . 43 GLY N . 27884 1 141 . 1 1 44 44 SER H H 1 8.226 0.000 . 1 . . . . . 44 SER H . 27884 1 142 . 1 1 44 44 SER CA C 13 58.455 0.000 . 1 . . . . . 44 SER CA . 27884 1 143 . 1 1 44 44 SER CB C 13 63.944 0.000 . 1 . . . . . 44 SER CB . 27884 1 144 . 1 1 44 44 SER N N 15 115.699 0.031 . 1 . . . . . 44 SER N . 27884 1 145 . 1 1 45 45 GLN C C 13 175.734 0.000 . 1 . . . . . 45 GLN C . 27884 1 146 . 1 1 45 45 GLN CA C 13 55.830 0.000 . 1 . . . . . 45 GLN CA . 27884 1 147 . 1 1 45 45 GLN CB C 13 29.708 0.000 . 1 . . . . . 45 GLN CB . 27884 1 148 . 1 1 46 46 LYS H H 1 8.309 0.002 . 1 . . . . . 46 LYS H . 27884 1 149 . 1 1 46 46 LYS CA C 13 56.113 0.000 . 1 . . . . . 46 LYS CA . 27884 1 150 . 1 1 46 46 LYS CB C 13 33.140 0.000 . 1 . . . . . 46 LYS CB . 27884 1 151 . 1 1 46 46 LYS N N 15 122.619 0.056 . 1 . . . . . 46 LYS N . 27884 1 152 . 1 1 47 47 GLU C C 13 174.712 0.004 . 1 . . . . . 47 GLU C . 27884 1 153 . 1 1 47 47 GLU CA C 13 54.398 0.000 . 1 . . . . . 47 GLU CA . 27884 1 154 . 1 1 47 47 GLU CB C 13 29.648 0.000 . 1 . . . . . 47 GLU CB . 27884 1 155 . 1 1 48 48 PRO C C 13 176.977 0.004 . 1 . . . . . 48 PRO C . 27884 1 156 . 1 1 48 48 PRO CA C 13 63.419 0.014 . 1 . . . . . 48 PRO CA . 27884 1 157 . 1 1 48 48 PRO CB C 13 32.154 0.000 . 1 . . . . . 48 PRO CB . 27884 1 158 . 1 1 48 48 PRO CD C 13 50.729 0.000 . 1 . . . . . 48 PRO CD . 27884 1 159 . 1 1 48 48 PRO N N 15 137.316 0.046 . 1 . . . . . 48 PRO N . 27884 1 160 . 1 1 49 49 SER H H 1 8.371 0.000 . 1 . . . . . 49 SER H . 27884 1 161 . 1 1 49 49 SER C C 13 174.463 0.001 . 1 . . . . . 49 SER C . 27884 1 162 . 1 1 49 49 SER CA C 13 58.475 0.017 . 1 . . . . . 49 SER CA . 27884 1 163 . 1 1 49 49 SER N N 15 115.796 0.044 . 1 . . . . . 49 SER N . 27884 1 164 . 1 1 50 50 GLU H H 1 8.367 0.000 . 1 . . . . . 50 GLU H . 27884 1 165 . 1 1 50 50 GLU CA C 13 56.318 0.000 . 1 . . . . . 50 GLU CA . 27884 1 166 . 1 1 50 50 GLU N N 15 122.781 0.025 . 1 . . . . . 50 GLU N . 27884 1 167 . 1 1 51 51 VAL H H 1 8.216 0.000 . 1 . . . . . 51 VAL H . 27884 1 168 . 1 1 51 51 VAL C C 13 174.471 0.007 . 1 . . . . . 51 VAL C . 27884 1 169 . 1 1 51 51 VAL CA C 13 59.956 0.000 . 1 . . . . . 51 VAL CA . 27884 1 170 . 1 1 51 51 VAL CB C 13 32.626 0.000 . 1 . . . . . 51 VAL CB . 27884 1 171 . 1 1 51 51 VAL N N 15 123.155 0.000 . 1 . . . . . 51 VAL N . 27884 1 172 . 1 1 52 52 PRO C C 13 176.766 0.000 . 1 . . . . . 52 PRO C . 27884 1 173 . 1 1 52 52 PRO CA C 13 63.134 0.033 . 1 . . . . . 52 PRO CA . 27884 1 174 . 1 1 52 52 PRO CB C 13 32.192 0.000 . 1 . . . . . 52 PRO CB . 27884 1 175 . 1 1 52 52 PRO N N 15 139.619 0.036 . 1 . . . . . 52 PRO N . 27884 1 176 . 1 1 53 53 THR H H 1 8.300 0.000 . 1 . . . . . 53 THR H . 27884 1 177 . 1 1 53 53 THR C C 13 173.039 0.005 . 1 . . . . . 53 THR C . 27884 1 178 . 1 1 53 53 THR CA C 13 60.022 0.000 . 1 . . . . . 53 THR CA . 27884 1 179 . 1 1 53 53 THR CB C 13 69.863 0.000 . 1 . . . . . 53 THR CB . 27884 1 180 . 1 1 53 53 THR N N 15 117.598 0.017 . 1 . . . . . 53 THR N . 27884 1 181 . 1 1 54 54 PRO CA C 13 63.294 0.000 . 1 . . . . . 54 PRO CA . 27884 1 182 . 1 1 54 54 PRO CD C 13 51.216 0.000 . 1 . . . . . 54 PRO CD . 27884 1 183 . 1 1 54 54 PRO N N 15 139.031 0.014 . 1 . . . . . 54 PRO N . 27884 1 184 . 1 1 55 55 LYS C C 13 176.446 0.034 . 1 . . . . . 55 LYS C . 27884 1 185 . 1 1 55 55 LYS CA C 13 56.592 0.000 . 1 . . . . . 55 LYS CA . 27884 1 186 . 1 1 55 55 LYS CB C 13 33.063 0.000 . 1 . . . . . 55 LYS CB . 27884 1 187 . 1 1 56 56 ARG H H 1 8.413 0.147 . 1 . . . . . 56 ARG H . 27884 1 188 . 1 1 56 56 ARG C C 13 174.142 0.005 . 1 . . . . . 56 ARG C . 27884 1 189 . 1 1 56 56 ARG CA C 13 53.900 0.011 . 1 . . . . . 56 ARG CA . 27884 1 190 . 1 1 56 56 ARG CB C 13 30.221 0.000 . 1 . . . . . 56 ARG CB . 27884 1 191 . 1 1 56 56 ARG N N 15 123.370 0.104 . 1 . . . . . 56 ARG N . 27884 1 192 . 1 1 57 57 PRO C C 13 176.886 0.000 . 1 . . . . . 57 PRO C . 27884 1 193 . 1 1 57 57 PRO CA C 13 63.165 0.000 . 1 . . . . . 57 PRO CA . 27884 1 194 . 1 1 57 57 PRO CD C 13 50.780 0.000 . 1 . . . . . 57 PRO CD . 27884 1 195 . 1 1 57 57 PRO N N 15 137.322 0.055 . 1 . . . . . 57 PRO N . 27884 1 196 . 1 1 58 58 ARG H H 1 8.532 0.000 . 1 . . . . . 58 ARG H . 27884 1 197 . 1 1 58 58 ARG N N 15 121.771 0.021 . 1 . . . . . 58 ARG N . 27884 1 198 . 1 1 62 62 LYS CA C 13 56.842 0.000 . 1 . . . . . 62 LYS CA . 27884 1 199 . 1 1 62 62 LYS CB C 13 30.632 0.000 . 1 . . . . . 62 LYS CB . 27884 1 200 . 1 1 63 63 GLY H H 1 8.453 0.001 . 1 . . . . . 63 GLY H . 27884 1 201 . 1 1 63 63 GLY CA C 13 45.419 0.000 . 1 . . . . . 63 GLY CA . 27884 1 202 . 1 1 63 63 GLY N N 15 110.440 0.021 . 1 . . . . . 63 GLY N . 27884 1 203 . 1 1 64 64 CYS H H 1 7.831 0.001 . 1 . . . . . 64 CYS H . 27884 1 204 . 1 1 64 64 CYS CA C 13 59.457 0.000 . 1 . . . . . 64 CYS CA . 27884 1 205 . 1 1 64 64 CYS CB C 13 29.227 0.000 . 1 . . . . . 64 CYS CB . 27884 1 206 . 1 1 64 64 CYS N N 15 122.822 0.013 . 1 . . . . . 64 CYS N . 27884 1 207 . 1 1 68 68 GLY C C 13 173.969 0.000 . 1 . . . . . 68 GLY C . 27884 1 208 . 1 1 69 69 ALA C C 13 177.657 0.001 . 1 . . . . . 69 ALA C . 27884 1 209 . 1 1 69 69 ALA CA C 13 52.417 0.000 . 1 . . . . . 69 ALA CA . 27884 1 210 . 1 1 69 69 ALA CB C 13 19.561 0.000 . 1 . . . . . 69 ALA CB . 27884 1 211 . 1 1 69 69 ALA N N 15 123.805 0.000 . 1 . . . . . 69 ALA N . 27884 1 212 . 1 1 70 70 ALA H H 1 8.271 0.000 . 1 . . . . . 70 ALA H . 27884 1 213 . 1 1 70 70 ALA C C 13 177.966 0.009 . 1 . . . . . 70 ALA C . 27884 1 214 . 1 1 70 70 ALA CA C 13 52.491 0.074 . 1 . . . . . 70 ALA CA . 27884 1 215 . 1 1 70 70 ALA CB C 13 19.320 0.059 . 1 . . . . . 70 ALA CB . 27884 1 216 . 1 1 70 70 ALA N N 15 123.264 0.022 . 1 . . . . . 70 ALA N . 27884 1 217 . 1 1 71 71 LYS H H 1 8.316 0.000 . 1 . . . . . 71 LYS H . 27884 1 218 . 1 1 71 71 LYS C C 13 176.883 0.003 . 1 . . . . . 71 LYS C . 27884 1 219 . 1 1 71 71 LYS CA C 13 56.429 0.022 . 1 . . . . . 71 LYS CA . 27884 1 220 . 1 1 71 71 LYS CB C 13 32.978 0.000 . 1 . . . . . 71 LYS CB . 27884 1 221 . 1 1 71 71 LYS N N 15 120.608 0.036 . 1 . . . . . 71 LYS N . 27884 1 222 . 1 1 72 72 THR H H 1 8.149 0.002 . 1 . . . . . 72 THR H . 27884 1 223 . 1 1 72 72 THR CA C 13 61.906 0.000 . 1 . . . . . 72 THR CA . 27884 1 224 . 1 1 72 72 THR CB C 13 69.928 0.000 . 1 . . . . . 72 THR CB . 27884 1 225 . 1 1 72 72 THR N N 15 115.458 0.047 . 1 . . . . . 72 THR N . 27884 1 226 . 1 1 73 73 ARG H H 1 8.382 0.000 . 1 . . . . . 73 ARG H . 27884 1 227 . 1 1 73 73 ARG N N 15 123.942 0.000 . 1 . . . . . 73 ARG N . 27884 1 228 . 1 1 74 74 LYS C C 13 176.795 0.010 . 1 . . . . . 74 LYS C . 27884 1 229 . 1 1 74 74 LYS CA C 13 56.579 0.000 . 1 . . . . . 74 LYS CA . 27884 1 230 . 1 1 74 74 LYS CB C 13 32.976 0.000 . 1 . . . . . 74 LYS CB . 27884 1 231 . 1 1 75 75 THR H H 1 8.296 0.002 . 1 . . . . . 75 THR H . 27884 1 232 . 1 1 75 75 THR CA C 13 61.859 0.000 . 1 . . . . . 75 THR CA . 27884 1 233 . 1 1 75 75 THR CB C 13 69.963 0.000 . 1 . . . . . 75 THR CB . 27884 1 234 . 1 1 75 75 THR N N 15 115.844 0.058 . 1 . . . . . 75 THR N . 27884 1 235 . 1 1 77 77 THR C C 13 174.427 0.002 . 1 . . . . . 77 THR C . 27884 1 236 . 1 1 77 77 THR CA C 13 61.812 0.000 . 1 . . . . . 77 THR CA . 27884 1 237 . 1 1 77 77 THR CB C 13 69.868 0.000 . 1 . . . . . 77 THR CB . 27884 1 238 . 1 1 78 78 THR H H 1 8.285 0.001 . 1 . . . . . 78 THR H . 27884 1 239 . 1 1 78 78 THR C C 13 172.830 0.004 . 1 . . . . . 78 THR C . 27884 1 240 . 1 1 78 78 THR CA C 13 59.808 0.000 . 1 . . . . . 78 THR CA . 27884 1 241 . 1 1 78 78 THR CB C 13 69.798 0.000 . 1 . . . . . 78 THR CB . 27884 1 242 . 1 1 78 78 THR N N 15 119.297 0.058 . 1 . . . . . 78 THR N . 27884 1 243 . 1 1 79 79 PRO C C 13 177.474 0.003 . 1 . . . . . 79 PRO C . 27884 1 244 . 1 1 79 79 PRO CA C 13 63.553 0.051 . 1 . . . . . 79 PRO CA . 27884 1 245 . 1 1 79 79 PRO CB C 13 32.277 0.000 . 1 . . . . . 79 PRO CB . 27884 1 246 . 1 1 79 79 PRO CD C 13 51.202 0.000 . 1 . . . . . 79 PRO CD . 27884 1 247 . 1 1 79 79 PRO N N 15 139.045 0.044 . 1 . . . . . 79 PRO N . 27884 1 248 . 1 1 80 80 GLY H H 1 8.496 0.003 . 1 . . . . . 80 GLY H . 27884 1 249 . 1 1 80 80 GLY C C 13 173.975 0.003 . 1 . . . . . 80 GLY C . 27884 1 250 . 1 1 80 80 GLY CA C 13 45.282 0.052 . 1 . . . . . 80 GLY CA . 27884 1 251 . 1 1 80 80 GLY N N 15 109.415 0.020 . 1 . . . . . 80 GLY N . 27884 1 252 . 1 1 81 81 ARG H H 1 8.127 0.000 . 1 . . . . . 81 ARG H . 27884 1 253 . 1 1 81 81 ARG C C 13 176.159 0.000 . 1 . . . . . 81 ARG C . 27884 1 254 . 1 1 81 81 ARG CA C 13 55.891 0.000 . 1 . . . . . 81 ARG CA . 27884 1 255 . 1 1 81 81 ARG CB C 13 31.033 0.022 . 1 . . . . . 81 ARG CB . 27884 1 256 . 1 1 81 81 ARG N N 15 120.682 0.044 . 1 . . . . . 81 ARG N . 27884 1 257 . 1 1 82 82 LYS H H 1 8.473 0.005 . 1 . . . . . 82 LYS H . 27884 1 258 . 1 1 82 82 LYS C C 13 174.538 0.005 . 1 . . . . . 82 LYS C . 27884 1 259 . 1 1 82 82 LYS CA C 13 54.362 0.000 . 1 . . . . . 82 LYS CA . 27884 1 260 . 1 1 82 82 LYS CB C 13 32.485 0.029 . 1 . . . . . 82 LYS CB . 27884 1 261 . 1 1 82 82 LYS N N 15 124.560 0.005 . 1 . . . . . 82 LYS N . 27884 1 262 . 1 1 83 83 PRO C C 13 176.809 0.000 . 1 . . . . . 83 PRO C . 27884 1 263 . 1 1 83 83 PRO CA C 13 63.036 0.000 . 1 . . . . . 83 PRO CA . 27884 1 264 . 1 1 83 83 PRO CD C 13 50.751 0.000 . 1 . . . . . 83 PRO CD . 27884 1 265 . 1 1 83 83 PRO N N 15 137.336 0.065 . 1 . . . . . 83 PRO N . 27884 1 266 . 1 1 84 84 ARG H H 1 8.549 0.000 . 1 . . . . . 84 ARG H . 27884 1 267 . 1 1 84 84 ARG N N 15 121.864 0.012 . 1 . . . . . 84 ARG N . 27884 1 268 . 1 1 85 85 GLY C C 13 173.640 0.002 . 1 . . . . . 85 GLY C . 27884 1 269 . 1 1 85 85 GLY CA C 13 45.009 0.000 . 1 . . . . . 85 GLY CA . 27884 1 270 . 1 1 86 86 ARG H H 1 8.252 0.000 . 1 . . . . . 86 ARG H . 27884 1 271 . 1 1 86 86 ARG C C 13 174.304 0.004 . 1 . . . . . 86 ARG C . 27884 1 272 . 1 1 86 86 ARG CA C 13 53.954 0.021 . 1 . . . . . 86 ARG CA . 27884 1 273 . 1 1 86 86 ARG CB C 13 30.223 0.000 . 1 . . . . . 86 ARG CB . 27884 1 274 . 1 1 86 86 ARG N N 15 121.723 0.031 . 1 . . . . . 86 ARG N . 27884 1 275 . 1 1 87 87 PRO C C 13 176.775 0.000 . 1 . . . . . 87 PRO C . 27884 1 276 . 1 1 87 87 PRO CA C 13 63.152 0.000 . 1 . . . . . 87 PRO CA . 27884 1 277 . 1 1 87 87 PRO CD C 13 50.730 0.000 . 1 . . . . . 87 PRO CD . 27884 1 278 . 1 1 87 87 PRO N N 15 137.318 0.050 . 1 . . . . . 87 PRO N . 27884 1 279 . 1 1 88 88 LYS N N 15 122.008 0.000 . 1 . . . . . 88 LYS N . 27884 1 280 . 1 1 89 89 LYS C C 13 176.310 0.000 . 1 . . . . . 89 LYS C . 27884 1 281 . 1 1 89 89 LYS CA C 13 56.377 0.000 . 1 . . . . . 89 LYS CA . 27884 1 282 . 1 1 89 89 LYS CB C 13 33.133 0.000 . 1 . . . . . 89 LYS CB . 27884 1 283 . 1 1 90 90 LEU H H 1 8.345 0.002 . 1 . . . . . 90 LEU H . 27884 1 284 . 1 1 90 90 LEU C C 13 177.302 0.008 . 1 . . . . . 90 LEU C . 27884 1 285 . 1 1 90 90 LEU CA C 13 55.274 0.000 . 1 . . . . . 90 LEU CA . 27884 1 286 . 1 1 90 90 LEU CB C 13 42.399 0.029 . 1 . . . . . 90 LEU CB . 27884 1 287 . 1 1 90 90 LEU N N 15 123.617 0.030 . 1 . . . . . 90 LEU N . 27884 1 288 . 1 1 91 91 GLU H H 1 8.422 0.001 . 1 . . . . . 91 GLU H . 27884 1 289 . 1 1 91 91 GLU CA C 13 56.747 0.000 . 1 . . . . . 91 GLU CA . 27884 1 290 . 1 1 91 91 GLU CB C 13 33.112 0.000 . 1 . . . . . 91 GLU CB . 27884 1 291 . 1 1 91 91 GLU N N 15 121.873 0.073 . 1 . . . . . 91 GLU N . 27884 1 292 . 1 1 93 93 GLU H H 1 8.492 0.000 . 1 . . . . . 93 GLU H . 27884 1 293 . 1 1 93 93 GLU C C 13 176.444 0.003 . 1 . . . . . 93 GLU C . 27884 1 294 . 1 1 93 93 GLU CA C 13 56.579 0.000 . 1 . . . . . 93 GLU CA . 27884 1 295 . 1 1 93 93 GLU CB C 13 30.374 0.000 . 1 . . . . . 93 GLU CB . 27884 1 296 . 1 1 93 93 GLU N N 15 121.711 0.000 . 1 . . . . . 93 GLU N . 27884 1 297 . 1 1 94 94 GLU H H 1 8.262 0.003 . 1 . . . . . 94 GLU H . 27884 1 298 . 1 1 94 94 GLU CA C 13 56.177 0.000 . 1 . . . . . 94 GLU CA . 27884 1 299 . 1 1 94 94 GLU CB C 13 33.170 0.000 . 1 . . . . . 94 GLU CB . 27884 1 300 . 1 1 94 94 GLU N N 15 121.088 0.005 . 1 . . . . . 94 GLU N . 27884 1 301 . 1 1 95 95 GLU H H 1 8.409 0.000 . 1 . . . . . 95 GLU H . 27884 1 302 . 1 1 95 95 GLU C C 13 176.253 0.006 . 1 . . . . . 95 GLU C . 27884 1 303 . 1 1 95 95 GLU CA C 13 56.475 0.000 . 1 . . . . . 95 GLU CA . 27884 1 304 . 1 1 95 95 GLU CB C 13 31.037 0.000 . 1 . . . . . 95 GLU CB . 27884 1 305 . 1 1 95 95 GLU N N 15 121.026 0.058 . 1 . . . . . 95 GLU N . 27884 1 306 . 1 1 96 96 GLU H H 1 8.515 0.002 . 1 . . . . . 96 GLU H . 27884 1 307 . 1 1 96 96 GLU C C 13 176.966 0.011 . 1 . . . . . 96 GLU C . 27884 1 308 . 1 1 96 96 GLU CA C 13 56.342 0.000 . 1 . . . . . 96 GLU CA . 27884 1 309 . 1 1 96 96 GLU CB C 13 31.001 0.000 . 1 . . . . . 96 GLU CB . 27884 1 310 . 1 1 96 96 GLU N N 15 122.838 0.010 . 1 . . . . . 96 GLU N . 27884 1 311 . 1 1 97 97 GLY H H 1 8.508 0.000 . 1 . . . . . 97 GLY H . 27884 1 312 . 1 1 97 97 GLY CA C 13 45.367 0.000 . 1 . . . . . 97 GLY CA . 27884 1 313 . 1 1 97 97 GLY N N 15 110.183 0.079 . 1 . . . . . 97 GLY N . 27884 1 314 . 1 1 98 98 ILE H H 1 7.954 0.000 . 1 . . . . . 98 ILE H . 27884 1 315 . 1 1 98 98 ILE C C 13 176.531 0.000 . 1 . . . . . 98 ILE C . 27884 1 316 . 1 1 98 98 ILE CA C 13 60.982 0.003 . 1 . . . . . 98 ILE CA . 27884 1 317 . 1 1 98 98 ILE CB C 13 39.159 0.000 . 1 . . . . . 98 ILE CB . 27884 1 318 . 1 1 98 98 ILE N N 15 119.371 0.010 . 1 . . . . . 98 ILE N . 27884 1 319 . 1 1 99 99 SEP H H 1 9.017 0.001 . 1 . . . . . 99 SEP H . 27884 1 320 . 1 1 99 99 SEP C C 13 174.194 0.005 . 1 . . . . . 99 SEP C . 27884 1 321 . 1 1 99 99 SEP CA C 13 58.165 0.004 . 1 . . . . . 99 SEP CA . 27884 1 322 . 1 1 99 99 SEP CB C 13 65.805 0.031 . 1 . . . . . 99 SEP CB . 27884 1 323 . 1 1 99 99 SEP N N 15 121.298 0.013 . 1 . . . . . 99 SEP N . 27884 1 324 . 1 1 100 100 GLN H H 1 8.363 0.001 . 1 . . . . . 100 GLN H . 27884 1 325 . 1 1 100 100 GLN CA C 13 55.528 0.000 . 1 . . . . . 100 GLN CA . 27884 1 326 . 1 1 100 100 GLN CB C 13 30.094 0.000 . 1 . . . . . 100 GLN CB . 27884 1 327 . 1 1 100 100 GLN N N 15 122.004 0.078 . 1 . . . . . 100 GLN N . 27884 1 328 . 1 1 101 101 GLU C C 13 176.436 0.015 . 1 . . . . . 101 GLU C . 27884 1 329 . 1 1 101 101 GLU CA C 13 56.581 0.000 . 1 . . . . . 101 GLU CA . 27884 1 330 . 1 1 101 101 GLU CB C 13 30.836 0.000 . 1 . . . . . 101 GLU CB . 27884 1 331 . 1 1 102 102 SEP H H 1 8.973 0.000 . 1 . . . . . 102 SEP H . 27884 1 332 . 1 1 102 102 SEP C C 13 174.297 0.007 . 1 . . . . . 102 SEP C . 27884 1 333 . 1 1 102 102 SEP CA C 13 57.871 0.000 . 1 . . . . . 102 SEP CA . 27884 1 334 . 1 1 102 102 SEP CB C 13 66.092 0.000 . 1 . . . . . 102 SEP CB . 27884 1 335 . 1 1 102 102 SEP N N 15 119.108 0.061 . 1 . . . . . 102 SEP N . 27884 1 336 . 1 1 103 103 SEP H H 1 9.028 0.001 . 1 . . . . . 103 SEP H . 27884 1 337 . 1 1 103 103 SEP CA C 13 57.908 0.000 . 1 . . . . . 103 SEP CA . 27884 1 338 . 1 1 103 103 SEP CB C 13 66.099 0.000 . 1 . . . . . 103 SEP CB . 27884 1 339 . 1 1 103 103 SEP N N 15 119.298 0.016 . 1 . . . . . 103 SEP N . 27884 1 340 . 1 1 104 104 GLU H H 1 8.546 0.000 . 1 . . . . . 104 GLU H . 27884 1 341 . 1 1 104 104 GLU CB C 13 30.476 0.000 . 1 . . . . . 104 GLU CB . 27884 1 342 . 1 1 104 104 GLU N N 15 122.882 0.000 . 1 . . . . . 104 GLU N . 27884 1 343 . 1 1 105 105 GLU H H 1 8.364 0.002 . 1 . . . . . 105 GLU H . 27884 1 344 . 1 1 105 105 GLU N N 15 121.402 0.000 . 1 . . . . . 105 GLU N . 27884 1 345 . 1 1 106 106 GLU C C 13 175.629 0.009 . 1 . . . . . 106 GLU C . 27884 1 346 . 1 1 106 106 GLU CA C 13 56.754 0.000 . 1 . . . . . 106 GLU CA . 27884 1 347 . 1 1 106 106 GLU CB C 13 30.886 0.000 . 1 . . . . . 106 GLU CB . 27884 1 348 . 1 1 107 107 GLN H H 1 8.109 0.000 . 1 . . . . . 107 GLN H . 27884 1 349 . 1 1 107 107 GLN CA C 13 57.328 0.000 . 1 . . . . . 107 GLN CA . 27884 1 350 . 1 1 107 107 GLN N N 15 127.065 0.038 . 1 . . . . . 107 GLN N . 27884 1 stop_ save_