data_50298 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50298 _Entry.Title ; phosphorylated BAF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-05-26 _Entry.Accession_date 2020-05-26 _Entry.Last_release_date 2020-05-27 _Entry.Original_release_date 2020-05-27 _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 'BAF phosphorylated on Thr3 and Ser4' _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 Agathe Marcelot . . . . 50298 2 Sophie Zinn-Justin . . . . 50298 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50298 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 258 50298 '15N chemical shifts' 86 50298 '1H chemical shifts' 273 50298 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 . . 2021-06-23 2020-05-26 update BMRB 'update entry citation' 50298 1 . . 2020-06-27 2020-05-26 original author 'original release' 50298 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50298 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33744941 _Citation.DOI 10.1093/nar/gkab184 _Citation.Full_citation . _Citation.Title ; Di-phosphorylated BAF shows altered structural dynamics and binding to DNA, but interacts with its nuclear envelope partners. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic acids research' _Citation.Journal_volume 49 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1362-4962 _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 3841 _Citation.Page_last 3855 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Agathe Marcelot A. . . . 50298 1 2 Ambre Petitalot A. . . . 50298 1 3 Virginie Ropars V. . . . 50298 1 4 Marie-Helene 'Le Du' M. H. . . 50298 1 5 Camille Samson C. . . . 50298 1 6 Stevens Dubois S. . . . 50298 1 7 Guillaume Hoffmann G. . . . 50298 1 8 Simona Miron S. . . . 50298 1 9 Philippe Cuniasse P. . . . 50298 1 10 'Jose Antonio' Marquez J. A. . . 50298 1 11 Robert Thai R. . . . 50298 1 12 Francois-Xavier Theillet F. X. . . 50298 1 13 Sophie Zinn-Justin S. . . . 50298 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50298 _Assembly.ID 1 _Assembly.Name pBAF _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 . _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 pBAF 1 $entity_1 . . yes native no no . . . 50298 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50298 _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 ; GTXXQKHRDFVAEPMGEKPV GSLAGIGEVLGKKLEERGFD KAYVVLGQFLVLKKDEDLFR EWLKDTAGANAKQSRDAFGA LREWADAFL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 89 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 50298 1 2 . THR . 50298 1 3 . TPO . 50298 1 4 . SEP . 50298 1 5 . GLN . 50298 1 6 . LYS . 50298 1 7 . HIS . 50298 1 8 . ARG . 50298 1 9 . ASP . 50298 1 10 . PHE . 50298 1 11 . VAL . 50298 1 12 . ALA . 50298 1 13 . GLU . 50298 1 14 . PRO . 50298 1 15 . MET . 50298 1 16 . GLY . 50298 1 17 . GLU . 50298 1 18 . LYS . 50298 1 19 . PRO . 50298 1 20 . VAL . 50298 1 21 . GLY . 50298 1 22 . SER . 50298 1 23 . LEU . 50298 1 24 . ALA . 50298 1 25 . GLY . 50298 1 26 . ILE . 50298 1 27 . GLY . 50298 1 28 . GLU . 50298 1 29 . VAL . 50298 1 30 . LEU . 50298 1 31 . GLY . 50298 1 32 . LYS . 50298 1 33 . LYS . 50298 1 34 . LEU . 50298 1 35 . GLU . 50298 1 36 . GLU . 50298 1 37 . ARG . 50298 1 38 . GLY . 50298 1 39 . PHE . 50298 1 40 . ASP . 50298 1 41 . LYS . 50298 1 42 . ALA . 50298 1 43 . TYR . 50298 1 44 . VAL . 50298 1 45 . VAL . 50298 1 46 . LEU . 50298 1 47 . GLY . 50298 1 48 . GLN . 50298 1 49 . PHE . 50298 1 50 . LEU . 50298 1 51 . VAL . 50298 1 52 . LEU . 50298 1 53 . LYS . 50298 1 54 . LYS . 50298 1 55 . ASP . 50298 1 56 . GLU . 50298 1 57 . ASP . 50298 1 58 . LEU . 50298 1 59 . PHE . 50298 1 60 . ARG . 50298 1 61 . GLU . 50298 1 62 . TRP . 50298 1 63 . LEU . 50298 1 64 . LYS . 50298 1 65 . ASP . 50298 1 66 . THR . 50298 1 67 . ALA . 50298 1 68 . GLY . 50298 1 69 . ALA . 50298 1 70 . ASN . 50298 1 71 . ALA . 50298 1 72 . LYS . 50298 1 73 . GLN . 50298 1 74 . SER . 50298 1 75 . ARG . 50298 1 76 . ASP . 50298 1 77 . ALA . 50298 1 78 . PHE . 50298 1 79 . GLY . 50298 1 80 . ALA . 50298 1 81 . LEU . 50298 1 82 . ARG . 50298 1 83 . GLU . 50298 1 84 . TRP . 50298 1 85 . ALA . 50298 1 86 . ASP . 50298 1 87 . ALA . 50298 1 88 . PHE . 50298 1 89 . LEU . 50298 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 50298 1 . THR 2 2 50298 1 . TPO 3 3 50298 1 . SEP 4 4 50298 1 . GLN 5 5 50298 1 . LYS 6 6 50298 1 . HIS 7 7 50298 1 . ARG 8 8 50298 1 . ASP 9 9 50298 1 . PHE 10 10 50298 1 . VAL 11 11 50298 1 . ALA 12 12 50298 1 . GLU 13 13 50298 1 . PRO 14 14 50298 1 . MET 15 15 50298 1 . GLY 16 16 50298 1 . GLU 17 17 50298 1 . LYS 18 18 50298 1 . PRO 19 19 50298 1 . VAL 20 20 50298 1 . GLY 21 21 50298 1 . SER 22 22 50298 1 . LEU 23 23 50298 1 . ALA 24 24 50298 1 . GLY 25 25 50298 1 . ILE 26 26 50298 1 . GLY 27 27 50298 1 . GLU 28 28 50298 1 . VAL 29 29 50298 1 . LEU 30 30 50298 1 . GLY 31 31 50298 1 . LYS 32 32 50298 1 . LYS 33 33 50298 1 . LEU 34 34 50298 1 . GLU 35 35 50298 1 . GLU 36 36 50298 1 . ARG 37 37 50298 1 . GLY 38 38 50298 1 . PHE 39 39 50298 1 . ASP 40 40 50298 1 . LYS 41 41 50298 1 . ALA 42 42 50298 1 . TYR 43 43 50298 1 . VAL 44 44 50298 1 . VAL 45 45 50298 1 . LEU 46 46 50298 1 . GLY 47 47 50298 1 . GLN 48 48 50298 1 . PHE 49 49 50298 1 . LEU 50 50 50298 1 . VAL 51 51 50298 1 . LEU 52 52 50298 1 . LYS 53 53 50298 1 . LYS 54 54 50298 1 . ASP 55 55 50298 1 . GLU 56 56 50298 1 . ASP 57 57 50298 1 . LEU 58 58 50298 1 . PHE 59 59 50298 1 . ARG 60 60 50298 1 . GLU 61 61 50298 1 . TRP 62 62 50298 1 . LEU 63 63 50298 1 . LYS 64 64 50298 1 . ASP 65 65 50298 1 . THR 66 66 50298 1 . ALA 67 67 50298 1 . GLY 68 68 50298 1 . ALA 69 69 50298 1 . ASN 70 70 50298 1 . ALA 71 71 50298 1 . LYS 72 72 50298 1 . GLN 73 73 50298 1 . SER 74 74 50298 1 . ARG 75 75 50298 1 . ASP 76 76 50298 1 . ALA 77 77 50298 1 . PHE 78 78 50298 1 . GLY 79 79 50298 1 . ALA 80 80 50298 1 . LEU 81 81 50298 1 . ARG 82 82 50298 1 . GLU 83 83 50298 1 . TRP 84 84 50298 1 . ALA 85 85 50298 1 . ASP 86 86 50298 1 . ALA 87 87 50298 1 . PHE 88 88 50298 1 . LEU 89 89 50298 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 50298 _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 . . . . . . . . . . . . 'Cys are ala-mutated' 50298 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 50298 _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 . . . plasmid . . pET-M13 . . . 50298 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TPO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPO _Chem_comp.Entry_ID 50298 _Chem_comp.ID TPO _Chem_comp.Provenance PDB _Chem_comp.Name PHOSPHOTHREONINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code TPO _Chem_comp.PDB_code TPO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-06-19 _Chem_comp.Modified_date 2020-06-19 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code T _Chem_comp.Three_letter_code TPO _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 12 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/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 THR _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 PHOSPHONOTHREONINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H10 N O6 P' _Chem_comp.Formula_weight 199.099 _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 1FMO _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 CC(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50298 TPO C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 50298 TPO C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50298 TPO C[CH](O[P](O)(O)=O)[CH](N)C(O)=O SMILES CACTVS 3.341 50298 TPO InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 InChI InChI 1.03 50298 TPO O=P(O)(O)OC(C(N)C(=O)O)C SMILES ACDLabs 10.04 50298 TPO USRGIUJOYOXOQJ-GBXIJSLDSA-N InChIKey InChI 1.03 50298 TPO 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,3R)-2-amino-3-phosphonooxy-butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 50298 TPO O-phosphono-L-threonine 'SYSTEMATIC NAME' ACDLabs 10.04 50298 TPO 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 . . . . 21.891 . 2.133 . -14.748 . 1.153 -1.040 2.377 1 . 50298 TPO CA CA CA CA . C . . S 0 . . . 1 no no . . . . 22.318 . 2.994 . -13.673 . 0.572 0.199 1.844 2 . 50298 TPO CB CB CB CB . C . . R 0 . . . 1 no no . . . . 21.313 . 4.075 . -13.361 . 1.111 0.449 0.434 3 . 50298 TPO CG2 CG2 CG2 CG2 . C . . N 0 . . . 1 no no . . . . 21.837 . 5.045 . -12.302 . 2.634 0.580 0.485 4 . 50298 TPO OG1 OG1 OG1 OG1 . O . . N 0 . . . 1 no no . . . . 20.898 . 4.716 . -14.523 . 0.755 -0.645 -0.412 5 . 50298 TPO P P P P . P . . N 0 . . . 1 no no . . . . 19.424 . 4.424 . -14.993 . -0.142 -0.039 -1.603 6 . 50298 TPO O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 19.358 . 5.014 . -16.321 . 0.644 0.968 -2.350 7 . 50298 TPO O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 19.243 . 2.986 . -14.834 . -0.580 -1.224 -2.601 8 . 50298 TPO O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 18.506 . 5.082 . -14.021 . -1.456 0.656 -0.985 9 . 50298 TPO C C C C . C . . N 0 . . . 1 no no . . . . 22.539 . 2.278 . -12.384 . -0.927 0.070 1.794 10 . 50298 TPO O O O O . O . . N 0 . . . 1 no no . . . . 21.778 . 1.390 . -12.005 . -1.435 -1.012 1.626 11 . 50298 TPO OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 23.582 . 2.721 . -11.720 . -1.700 1.159 1.935 12 . 50298 TPO H H H H . H . . N 0 . . . 1 no no . . . . 22.570 . 1.402 . -14.958 . 2.154 -0.949 2.296 13 . 50298 TPO H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 21.663 . 2.673 . -15.582 . 0.877 -1.782 1.751 14 . 50298 TPO HA HA HA HA . H . . N 0 . . . 1 no no . . . . 23.275 . 3.418 . -14.056 . 0.844 1.034 2.490 15 . 50298 TPO HB HB HB HB . H . . N 0 . . . 1 no no . . . . 20.410 . 3.593 . -12.916 . 0.680 1.369 0.039 16 . 50298 TPO HG21 HG21 HG21 1HG2 . H . . N 0 . . . 0 no no . . . . 21.094 . 5.844 . -12.071 . 3.065 -0.339 0.881 17 . 50298 TPO HG22 HG22 HG22 2HG2 . H . . N 0 . . . 0 no no . . . . 22.154 . 4.506 . -11.378 . 3.018 0.758 -0.518 18 . 50298 TPO HG23 HG23 HG23 3HG2 . H . . N 0 . . . 0 no no . . . . 22.821 . 5.477 . -12.598 . 2.906 1.415 1.131 19 . 50298 TPO HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 18.353 . 2.809 . -15.117 . -1.114 -0.819 -3.298 20 . 50298 TPO HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 17.616 . 4.905 . -14.304 . -1.938 -0.033 -0.509 21 . 50298 TPO HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 23.722 . 2.264 . -10.898 . -2.662 1.076 1.902 22 . 50298 TPO 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 . 50298 TPO 2 . SING N H no N 2 . 50298 TPO 3 . SING N H2 no N 3 . 50298 TPO 4 . SING CA CB no N 4 . 50298 TPO 5 . SING CA C no N 5 . 50298 TPO 6 . SING CA HA no N 6 . 50298 TPO 7 . SING CB CG2 no N 7 . 50298 TPO 8 . SING CB OG1 no N 8 . 50298 TPO 9 . SING CB HB no N 9 . 50298 TPO 10 . SING CG2 HG21 no N 10 . 50298 TPO 11 . SING CG2 HG22 no N 11 . 50298 TPO 12 . SING CG2 HG23 no N 12 . 50298 TPO 13 . SING OG1 P no N 13 . 50298 TPO 14 . DOUB P O1P no N 14 . 50298 TPO 15 . SING P O2P no N 15 . 50298 TPO 16 . SING P O3P no N 16 . 50298 TPO 17 . SING O2P HOP2 no N 17 . 50298 TPO 18 . SING O3P HOP3 no N 18 . 50298 TPO 19 . DOUB C O no N 19 . 50298 TPO 20 . SING C OXT no N 20 . 50298 TPO 21 . SING OXT HXT no N 21 . 50298 TPO stop_ save_ save_chem_comp_SEP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_SEP _Chem_comp.Entry_ID 50298 _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 50298 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 50298 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50298 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 50298 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 50298 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 50298 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 50298 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 50298 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 50298 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 . 50298 SEP CA CA CA CA . C . . S 0 . . . 1 no no . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 50298 SEP CB CB CB CB . C . . N 0 . . . 1 no no . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 50298 SEP OG OG OG OG . O . . N 0 . . . 1 no no . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 50298 SEP C C C C . C . . N 0 . . . 1 no no . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 50298 SEP O O O O . O . . N 0 . . . 1 no no . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 50298 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 50298 SEP P P P P . P . . N 0 . . . 1 no no . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 50298 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 50298 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 50298 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 no no . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 50298 SEP H H H H . H . . N 0 . . . 1 no no . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 50298 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 50298 SEP HA HA HA HA . H . . N 0 . . . 1 no no . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 50298 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 50298 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 50298 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 50298 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 50298 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 50298 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 . 50298 SEP 2 . SING N H no N 2 . 50298 SEP 3 . SING N H2 no N 3 . 50298 SEP 4 . SING CA CB no N 4 . 50298 SEP 5 . SING CA C no N 5 . 50298 SEP 6 . SING CA HA no N 6 . 50298 SEP 7 . SING CB OG no N 7 . 50298 SEP 8 . SING CB HB2 no N 8 . 50298 SEP 9 . SING CB HB3 no N 9 . 50298 SEP 10 . SING OG P no N 10 . 50298 SEP 11 . DOUB C O no N 11 . 50298 SEP 12 . SING C OXT no N 12 . 50298 SEP 13 . SING OXT HXT no N 13 . 50298 SEP 14 . DOUB P O1P no N 14 . 50298 SEP 15 . SING P O2P no N 15 . 50298 SEP 16 . SING P O3P no N 16 . 50298 SEP 17 . SING O2P HOP2 no N 17 . 50298 SEP 18 . SING O3P HOP3 no N 18 . 50298 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50298 _Sample.ID 1 _Sample.Name pBAF _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 pBAF '[U-98% 15N]' . . 1 $entity_1 . . 350 . . uM . . . . 50298 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 50298 1 3 DSS 'natural abundance' . . . . . . 1 . . uM . . . . 50298 1 4 'potassium phosphate' 'natural abundance' . . . . . . 40 . . uM . . . . 50298 1 5 'sodium chloride' 'natural abundance' . . . . . . 150 . . uM . . . . 50298 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 50298 _Sample_condition_list.ID 1 _Sample_condition_list.Name pBAF _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' 200 . mM 50298 1 pH 7.2 . pH 50298 1 pressure 1 . atm 50298 1 temperature 293 . K 50298 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50298 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50298 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50298 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50298 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50298 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 50298 _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 . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50298 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50298 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50298 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50298 1 5 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50298 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 50298 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name pBAF _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 50298 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 50298 1 N 15 na nitrogen . . . . na 0 na direct 1 . . . . . 50298 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 50298 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name pBAF _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 2 '3D HNCA' . . . 50298 1 3 '3D HNCO' . . . 50298 1 4 '3D CBCA(CO)NH' . . . 50298 1 5 '3D HN(CO)CA' . . . 50298 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 . . 50298 1 2 $software_2 . . 50298 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY C C 13 170.960 0.000 . 1 . . . . . 1 GLY C . 50298 1 2 . 1 . 1 1 1 GLY CA C 13 43.469 0.000 . 1 . . . . . 1 GLY CA . 50298 1 3 . 1 . 1 2 2 THR H H 1 8.561 0.059 . 1 . . . . . 2 THR H . 50298 1 4 . 1 . 1 2 2 THR HA H 1 4.249 0.003 . 1 . . . . . 2 THR HA . 50298 1 5 . 1 . 1 2 2 THR HB H 1 4.447 0.001 . 1 . . . . . 2 THR HB . 50298 1 6 . 1 . 1 2 2 THR C C 13 175.241 0.000 . 1 . . . . . 2 THR C . 50298 1 7 . 1 . 1 2 2 THR CA C 13 62.695 0.037 . 1 . . . . . 2 THR CA . 50298 1 8 . 1 . 1 2 2 THR CB C 13 69.901 0.025 . 1 . . . . . 2 THR CB . 50298 1 9 . 1 . 1 2 2 THR N N 15 114.735 0.218 . 1 . . . . . 2 THR N . 50298 1 10 . 1 . 1 3 3 TPO H H 1 10.233 0.071 . 1 . . . . . 3 THR H . 50298 1 11 . 1 . 1 3 3 TPO HA H 1 3.847 0.002 . 1 . . . . . 3 THR HA . 50298 1 12 . 1 . 1 3 3 TPO HB H 1 4.319 0.000 . 1 . . . . . 3 THR HB . 50298 1 13 . 1 . 1 3 3 TPO C C 13 175.735 0.014 . 1 . . . . . 3 THR C . 50298 1 14 . 1 . 1 3 3 TPO CA C 13 66.996 0.099 . 1 . . . . . 3 THR CA . 50298 1 15 . 1 . 1 3 3 TPO CB C 13 70.872 0.137 . 1 . . . . . 3 THR CB . 50298 1 16 . 1 . 1 3 3 TPO N N 15 121.909 0.177 . 1 . . . . . 3 THR N . 50298 1 17 . 1 . 1 4 4 SEP H H 1 9.202 0.040 . 1 . . . . . 4 SER H . 50298 1 18 . 1 . 1 4 4 SEP HA H 1 4.196 0.010 . 1 . . . . . 4 SER HA . 50298 1 19 . 1 . 1 4 4 SEP HB2 H 1 3.907 0.004 . 1 . . . . . 4 SER HB2 . 50298 1 20 . 1 . 1 4 4 SEP C C 13 176.943 0.000 . 1 . . . . . 4 SER C . 50298 1 21 . 1 . 1 4 4 SEP CA C 13 60.108 0.061 . 1 . . . . . 4 SER CA . 50298 1 22 . 1 . 1 4 4 SEP CB C 13 63.522 0.048 . 1 . . . . . 4 SER CB . 50298 1 23 . 1 . 1 4 4 SEP N N 15 117.857 0.111 . 1 . . . . . 4 SER N . 50298 1 24 . 1 . 1 5 5 GLN H H 1 7.751 0.028 . 1 . . . . . 5 GLN H . 50298 1 25 . 1 . 1 5 5 GLN HA H 1 3.837 0.000 . 1 . . . . . 5 GLN HA . 50298 1 26 . 1 . 1 5 5 GLN HB2 H 1 2.105 0.000 . 1 . . . . . 5 GLN HB2 . 50298 1 27 . 1 . 1 5 5 GLN C C 13 177.473 0.020 . 1 . . . . . 5 GLN C . 50298 1 28 . 1 . 1 5 5 GLN CA C 13 58.562 0.018 . 1 . . . . . 5 GLN CA . 50298 1 29 . 1 . 1 5 5 GLN CB C 13 28.012 0.000 . 1 . . . . . 5 GLN CB . 50298 1 30 . 1 . 1 5 5 GLN N N 15 124.993 0.141 . 1 . . . . . 5 GLN N . 50298 1 31 . 1 . 1 6 6 LYS H H 1 8.570 0.041 . 1 . . . . . 6 LYS H . 50298 1 32 . 1 . 1 6 6 LYS HA H 1 4.044 0.000 . 1 . . . . . 6 LYS HA . 50298 1 33 . 1 . 1 6 6 LYS HB2 H 1 1.903 0.000 . 2 . . . . . 6 LYS HB2 . 50298 1 34 . 1 . 1 6 6 LYS HB3 H 1 1.680 0.000 . 2 . . . . . 6 LYS HB3 . 50298 1 35 . 1 . 1 6 6 LYS C C 13 180.784 0.061 . 1 . . . . . 6 LYS C . 50298 1 36 . 1 . 1 6 6 LYS CA C 13 59.830 0.013 . 1 . . . . . 6 LYS CA . 50298 1 37 . 1 . 1 6 6 LYS CB C 13 32.049 0.000 . 1 . . . . . 6 LYS CB . 50298 1 38 . 1 . 1 6 6 LYS N N 15 119.655 0.082 . 1 . . . . . 6 LYS N . 50298 1 39 . 1 . 1 7 7 HIS H H 1 8.744 0.045 . 1 . . . . . 7 HIS H . 50298 1 40 . 1 . 1 7 7 HIS HA H 1 3.839 0.000 . 1 . . . . . 7 HIS HA . 50298 1 41 . 1 . 1 7 7 HIS HB2 H 1 3.363 0.000 . 2 . . . . . 7 HIS HB2 . 50298 1 42 . 1 . 1 7 7 HIS HB3 H 1 2.924 0.000 . 2 . . . . . 7 HIS HB3 . 50298 1 43 . 1 . 1 7 7 HIS C C 13 176.053 0.069 . 1 . . . . . 7 HIS C . 50298 1 44 . 1 . 1 7 7 HIS CA C 13 60.634 0.069 . 1 . . . . . 7 HIS CA . 50298 1 45 . 1 . 1 7 7 HIS CB C 13 31.098 0.000 . 1 . . . . . 7 HIS CB . 50298 1 46 . 1 . 1 7 7 HIS N N 15 119.961 0.175 . 1 . . . . . 7 HIS N . 50298 1 47 . 1 . 1 8 8 ARG H H 1 8.331 0.033 . 1 . . . . . 8 ARG H . 50298 1 48 . 1 . 1 8 8 ARG HA H 1 3.886 0.000 . 1 . . . . . 8 ARG HA . 50298 1 49 . 1 . 1 8 8 ARG HB2 H 1 2.012 0.000 . 1 . . . . . 8 ARG HB2 . 50298 1 50 . 1 . 1 8 8 ARG C C 13 179.030 0.082 . 1 . . . . . 8 ARG C . 50298 1 51 . 1 . 1 8 8 ARG CA C 13 59.944 0.022 . 1 . . . . . 8 ARG CA . 50298 1 52 . 1 . 1 8 8 ARG CB C 13 30.618 0.000 . 1 . . . . . 8 ARG CB . 50298 1 53 . 1 . 1 8 8 ARG N N 15 118.238 0.171 . 1 . . . . . 8 ARG N . 50298 1 54 . 1 . 1 9 9 ASP H H 1 8.538 0.040 . 1 . . . . . 9 ASP H . 50298 1 55 . 1 . 1 9 9 ASP HA H 1 4.312 0.004 . 1 . . . . . 9 ASP HA . 50298 1 56 . 1 . 1 9 9 ASP HB2 H 1 2.631 0.024 . 2 . . . . . 9 ASP HB2 . 50298 1 57 . 1 . 1 9 9 ASP HB3 H 1 2.565 0.000 . 2 . . . . . 9 ASP HB3 . 50298 1 58 . 1 . 1 9 9 ASP C C 13 177.352 0.036 . 1 . . . . . 9 ASP C . 50298 1 59 . 1 . 1 9 9 ASP CA C 13 56.387 0.097 . 1 . . . . . 9 ASP CA . 50298 1 60 . 1 . 1 9 9 ASP CB C 13 40.259 0.070 . 1 . . . . . 9 ASP CB . 50298 1 61 . 1 . 1 9 9 ASP N N 15 117.646 0.084 . 1 . . . . . 9 ASP N . 50298 1 62 . 1 . 1 10 10 PHE H H 1 8.072 0.040 . 1 . . . . . 10 PHE H . 50298 1 63 . 1 . 1 10 10 PHE HA H 1 4.914 0.000 . 1 . . . . . 10 PHE HA . 50298 1 64 . 1 . 1 10 10 PHE C C 13 177.438 0.045 . 1 . . . . . 10 PHE C . 50298 1 65 . 1 . 1 10 10 PHE CA C 13 61.798 0.025 . 1 . . . . . 10 PHE CA . 50298 1 66 . 1 . 1 10 10 PHE CB C 13 40.227 0.000 . 1 . . . . . 10 PHE CB . 50298 1 67 . 1 . 1 10 10 PHE N N 15 118.914 0.090 . 1 . . . . . 10 PHE N . 50298 1 68 . 1 . 1 11 11 VAL H H 1 8.118 0.051 . 1 . . . . . 11 VAL H . 50298 1 69 . 1 . 1 11 11 VAL HA H 1 4.151 0.000 . 1 . . . . . 11 VAL HA . 50298 1 70 . 1 . 1 11 11 VAL HB H 1 2.187 0.000 . 1 . . . . . 11 VAL HB . 50298 1 71 . 1 . 1 11 11 VAL C C 13 174.866 0.014 . 1 . . . . . 11 VAL C . 50298 1 72 . 1 . 1 11 11 VAL CA C 13 63.502 0.006 . 1 . . . . . 11 VAL CA . 50298 1 73 . 1 . 1 11 11 VAL CB C 13 31.692 0.000 . 1 . . . . . 11 VAL CB . 50298 1 74 . 1 . 1 11 11 VAL N N 15 109.152 0.186 . 1 . . . . . 11 VAL N . 50298 1 75 . 1 . 1 12 12 ALA H H 1 7.083 0.027 . 1 . . . . . 12 ALA H . 50298 1 76 . 1 . 1 12 12 ALA HA H 1 4.269 0.000 . 1 . . . . . 12 ALA HA . 50298 1 77 . 1 . 1 12 12 ALA HB1 H 1 1.437 0.000 . 1 . . . . . 12 ALA HB1 . 50298 1 78 . 1 . 1 12 12 ALA HB2 H 1 1.437 0.000 . 1 . . . . . 12 ALA HB2 . 50298 1 79 . 1 . 1 12 12 ALA HB3 H 1 1.437 0.000 . 1 . . . . . 12 ALA HB3 . 50298 1 80 . 1 . 1 12 12 ALA C C 13 177.058 0.025 . 1 . . . . . 12 ALA C . 50298 1 81 . 1 . 1 12 12 ALA CA C 13 52.708 0.000 . 1 . . . . . 12 ALA CA . 50298 1 82 . 1 . 1 12 12 ALA CB C 13 20.396 0.000 . 1 . . . . . 12 ALA CB . 50298 1 83 . 1 . 1 12 12 ALA N N 15 118.315 0.146 . 1 . . . . . 12 ALA N . 50298 1 84 . 1 . 1 13 13 GLU H H 1 7.289 0.021 . 1 . . . . . 13 GLU H . 50298 1 85 . 1 . 1 13 13 GLU HB2 H 1 1.816 0.000 . 1 . . . . . 13 GLU HB2 . 50298 1 86 . 1 . 1 13 13 GLU C C 13 172.612 0.000 . 1 . . . . . 13 GLU C . 50298 1 87 . 1 . 1 13 13 GLU CA C 13 53.290 0.037 . 1 . . . . . 13 GLU CA . 50298 1 88 . 1 . 1 13 13 GLU CB C 13 29.955 0.056 . 1 . . . . . 13 GLU CB . 50298 1 89 . 1 . 1 13 13 GLU N N 15 113.147 0.154 . 1 . . . . . 13 GLU N . 50298 1 90 . 1 . 1 14 14 PRO HA H 1 3.815 0.000 . 1 . . . . . 14 PRO HA . 50298 1 91 . 1 . 1 14 14 PRO HB2 H 1 2.432 0.000 . 2 . . . . . 14 PRO HB2 . 50298 1 92 . 1 . 1 14 14 PRO HB3 H 1 1.544 0.000 . 2 . . . . . 14 PRO HB3 . 50298 1 93 . 1 . 1 14 14 PRO C C 13 175.902 0.000 . 1 . . . . . 14 PRO C . 50298 1 94 . 1 . 1 14 14 PRO CA C 13 64.083 0.000 . 1 . . . . . 14 PRO CA . 50298 1 95 . 1 . 1 14 14 PRO CB C 13 31.464 0.000 . 1 . . . . . 14 PRO CB . 50298 1 96 . 1 . 1 15 15 MET H H 1 8.159 0.033 . 1 . . . . . 15 MET H . 50298 1 97 . 1 . 1 15 15 MET HA H 1 4.152 0.000 . 1 . . . . . 15 MET HA . 50298 1 98 . 1 . 1 15 15 MET C C 13 176.481 0.036 . 1 . . . . . 15 MET C . 50298 1 99 . 1 . 1 15 15 MET CA C 13 56.835 0.000 . 1 . . . . . 15 MET CA . 50298 1 100 . 1 . 1 15 15 MET CB C 13 33.692 0.000 . 1 . . . . . 15 MET CB . 50298 1 101 . 1 . 1 15 15 MET N N 15 123.564 0.041 . 1 . . . . . 15 MET N . 50298 1 102 . 1 . 1 16 16 GLY H H 1 10.177 0.053 . 1 . . . . . 16 GLY H . 50298 1 103 . 1 . 1 16 16 GLY HA2 H 1 3.582 0.000 . 1 . . . . . 16 GLY HA2 . 50298 1 104 . 1 . 1 16 16 GLY C C 13 176.531 0.000 . 1 . . . . . 16 GLY C . 50298 1 105 . 1 . 1 16 16 GLY CA C 13 48.024 0.014 . 1 . . . . . 16 GLY CA . 50298 1 106 . 1 . 1 16 16 GLY N N 15 112.547 0.215 . 1 . . . . . 16 GLY N . 50298 1 107 . 1 . 1 17 17 GLU H H 1 8.823 0.040 . 1 . . . . . 17 GLU H . 50298 1 108 . 1 . 1 17 17 GLU HA H 1 4.413 0.000 . 1 . . . . . 17 GLU HA . 50298 1 109 . 1 . 1 17 17 GLU HB2 H 1 1.560 0.000 . 1 . . . . . 17 GLU HB2 . 50298 1 110 . 1 . 1 17 17 GLU C C 13 175.830 0.011 . 1 . . . . . 17 GLU C . 50298 1 111 . 1 . 1 17 17 GLU CA C 13 54.762 0.000 . 1 . . . . . 17 GLU CA . 50298 1 112 . 1 . 1 17 17 GLU CB C 13 28.869 0.000 . 1 . . . . . 17 GLU CB . 50298 1 113 . 1 . 1 17 17 GLU N N 15 127.685 0.168 . 1 . . . . . 17 GLU N . 50298 1 114 . 1 . 1 18 18 LYS H H 1 8.565 0.043 . 1 . . . . . 18 LYS H . 50298 1 115 . 1 . 1 18 18 LYS C C 13 175.875 0.000 . 1 . . . . . 18 LYS C . 50298 1 116 . 1 . 1 18 18 LYS CA C 13 56.861 0.000 . 1 . . . . . 18 LYS CA . 50298 1 117 . 1 . 1 18 18 LYS N N 15 121.315 0.066 . 1 . . . . . 18 LYS N . 50298 1 118 . 1 . 1 19 19 PRO HA H 1 4.602 0.000 . 1 . . . . . 19 PRO HA . 50298 1 119 . 1 . 1 19 19 PRO C C 13 177.250 0.000 . 1 . . . . . 19 PRO C . 50298 1 120 . 1 . 1 19 19 PRO CA C 13 62.213 0.006 . 1 . . . . . 19 PRO CA . 50298 1 121 . 1 . 1 19 19 PRO CB C 13 32.904 0.000 . 1 . . . . . 19 PRO CB . 50298 1 122 . 1 . 1 20 20 VAL H H 1 8.229 0.036 . 1 . . . . . 20 VAL H . 50298 1 123 . 1 . 1 20 20 VAL HA H 1 3.381 0.000 . 1 . . . . . 20 VAL HA . 50298 1 124 . 1 . 1 20 20 VAL HB H 1 1.559 0.000 . 1 . . . . . 20 VAL HB . 50298 1 125 . 1 . 1 20 20 VAL C C 13 175.108 0.001 . 1 . . . . . 20 VAL C . 50298 1 126 . 1 . 1 20 20 VAL CA C 13 65.867 0.016 . 1 . . . . . 20 VAL CA . 50298 1 127 . 1 . 1 20 20 VAL CB C 13 31.895 0.000 . 1 . . . . . 20 VAL CB . 50298 1 128 . 1 . 1 20 20 VAL N N 15 121.706 0.038 . 1 . . . . . 20 VAL N . 50298 1 129 . 1 . 1 21 21 GLY H H 1 8.332 0.039 . 1 . . . . . 21 GLY H . 50298 1 130 . 1 . 1 21 21 GLY HA2 H 1 3.901 0.000 . 2 . . . . . 21 GLY HA2 . 50298 1 131 . 1 . 1 21 21 GLY HA3 H 1 3.585 0.000 . 2 . . . . . 21 GLY HA3 . 50298 1 132 . 1 . 1 21 21 GLY C C 13 174.074 0.009 . 1 . . . . . 21 GLY C . 50298 1 133 . 1 . 1 21 21 GLY CA C 13 45.465 0.005 . 1 . . . . . 21 GLY CA . 50298 1 134 . 1 . 1 21 21 GLY N N 15 105.919 0.061 . 1 . . . . . 21 GLY N . 50298 1 135 . 1 . 1 22 22 SER H H 1 7.771 0.039 . 1 . . . . . 22 SER H . 50298 1 136 . 1 . 1 22 22 SER HA H 1 4.233 0.008 . 1 . . . . . 22 SER HA . 50298 1 137 . 1 . 1 22 22 SER HB2 H 1 3.934 0.023 . 2 . . . . . 22 SER HB2 . 50298 1 138 . 1 . 1 22 22 SER HB3 H 1 4.008 0.000 . 2 . . . . . 22 SER HB3 . 50298 1 139 . 1 . 1 22 22 SER C C 13 174.784 0.013 . 1 . . . . . 22 SER C . 50298 1 140 . 1 . 1 22 22 SER CA C 13 60.506 0.023 . 1 . . . . . 22 SER CA . 50298 1 141 . 1 . 1 22 22 SER CB C 13 63.457 0.042 . 1 . . . . . 22 SER CB . 50298 1 142 . 1 . 1 22 22 SER N N 15 114.255 0.075 . 1 . . . . . 22 SER N . 50298 1 143 . 1 . 1 23 23 LEU H H 1 7.682 0.040 . 1 . . . . . 23 LEU H . 50298 1 144 . 1 . 1 23 23 LEU HA H 1 3.142 0.000 . 1 . . . . . 23 LEU HA . 50298 1 145 . 1 . 1 23 23 LEU C C 13 176.553 0.000 . 1 . . . . . 23 LEU C . 50298 1 146 . 1 . 1 23 23 LEU CA C 13 54.934 0.090 . 1 . . . . . 23 LEU CA . 50298 1 147 . 1 . 1 23 23 LEU CB C 13 41.722 0.000 . 1 . . . . . 23 LEU CB . 50298 1 148 . 1 . 1 23 23 LEU N N 15 122.996 0.059 . 1 . . . . . 23 LEU N . 50298 1 149 . 1 . 1 24 24 ALA H H 1 5.422 0.001 . 1 . . . . . 24 ALA H . 50298 1 150 . 1 . 1 24 24 ALA HA H 1 3.696 0.000 . 1 . . . . . 24 ALA HA . 50298 1 151 . 1 . 1 24 24 ALA HB1 H 1 1.176 0.000 . 1 . . . . . 24 ALA HB1 . 50298 1 152 . 1 . 1 24 24 ALA HB2 H 1 1.176 0.000 . 1 . . . . . 24 ALA HB2 . 50298 1 153 . 1 . 1 24 24 ALA HB3 H 1 1.176 0.000 . 1 . . . . . 24 ALA HB3 . 50298 1 154 . 1 . 1 24 24 ALA C C 13 174.005 0.000 . 1 . . . . . 24 ALA C . 50298 1 155 . 1 . 1 24 24 ALA CA C 13 53.330 0.000 . 1 . . . . . 24 ALA CA . 50298 1 156 . 1 . 1 24 24 ALA CB C 13 18.777 0.000 . 1 . . . . . 24 ALA CB . 50298 1 157 . 1 . 1 24 24 ALA N N 15 125.477 0.088 . 1 . . . . . 24 ALA N . 50298 1 158 . 1 . 1 25 25 GLY H H 1 8.414 0.041 . 1 . . . . . 25 GLY H . 50298 1 159 . 1 . 1 25 25 GLY HA2 H 1 4.474 0.000 . 2 . . . . . 25 GLY HA2 . 50298 1 160 . 1 . 1 25 25 GLY HA3 H 1 3.787 0.000 . 2 . . . . . 25 GLY HA3 . 50298 1 161 . 1 . 1 25 25 GLY C C 13 173.422 0.033 . 1 . . . . . 25 GLY C . 50298 1 162 . 1 . 1 25 25 GLY CA C 13 45.361 0.012 . 1 . . . . . 25 GLY CA . 50298 1 163 . 1 . 1 25 25 GLY N N 15 107.408 0.073 . 1 . . . . . 25 GLY N . 50298 1 164 . 1 . 1 26 26 ILE H H 1 7.344 0.035 . 1 . . . . . 26 ILE H . 50298 1 165 . 1 . 1 26 26 ILE HA H 1 3.946 0.000 . 1 . . . . . 26 ILE HA . 50298 1 166 . 1 . 1 26 26 ILE HB H 1 2.365 0.000 . 1 . . . . . 26 ILE HB . 50298 1 167 . 1 . 1 26 26 ILE C C 13 175.316 0.030 . 1 . . . . . 26 ILE C . 50298 1 168 . 1 . 1 26 26 ILE CA C 13 58.509 0.060 . 1 . . . . . 26 ILE CA . 50298 1 169 . 1 . 1 26 26 ILE CB C 13 32.961 0.000 . 1 . . . . . 26 ILE CB . 50298 1 170 . 1 . 1 26 26 ILE N N 15 118.421 0.081 . 1 . . . . . 26 ILE N . 50298 1 171 . 1 . 1 27 27 GLY H H 1 7.053 0.040 . 1 . . . . . 27 GLY H . 50298 1 172 . 1 . 1 27 27 GLY HA2 H 1 4.269 0.000 . 2 . . . . . 27 GLY HA2 . 50298 1 173 . 1 . 1 27 27 GLY HA3 H 1 3.817 0.000 . 2 . . . . . 27 GLY HA3 . 50298 1 174 . 1 . 1 27 27 GLY C C 13 174.159 0.019 . 1 . . . . . 27 GLY C . 50298 1 175 . 1 . 1 27 27 GLY CA C 13 44.264 0.002 . 1 . . . . . 27 GLY CA . 50298 1 176 . 1 . 1 27 27 GLY N N 15 112.462 0.158 . 1 . . . . . 27 GLY N . 50298 1 177 . 1 . 1 28 28 GLU H H 1 8.606 0.042 . 1 . . . . . 28 GLU H . 50298 1 178 . 1 . 1 28 28 GLU HA H 1 3.840 0.000 . 1 . . . . . 28 GLU HA . 50298 1 179 . 1 . 1 28 28 GLU HB2 H 1 2.104 0.000 . 2 . . . . . 28 GLU HB2 . 50298 1 180 . 1 . 1 28 28 GLU HB3 H 1 1.924 0.000 . 2 . . . . . 28 GLU HB3 . 50298 1 181 . 1 . 1 28 28 GLU C C 13 179.097 0.002 . 1 . . . . . 28 GLU C . 50298 1 182 . 1 . 1 28 28 GLU CA C 13 59.988 0.008 . 1 . . . . . 28 GLU CA . 50298 1 183 . 1 . 1 28 28 GLU CB C 13 29.786 0.000 . 1 . . . . . 28 GLU CB . 50298 1 184 . 1 . 1 28 28 GLU N N 15 119.045 0.096 . 1 . . . . . 28 GLU N . 50298 1 185 . 1 . 1 29 29 VAL H H 1 8.159 0.045 . 1 . . . . . 29 VAL H . 50298 1 186 . 1 . 1 29 29 VAL HA H 1 3.570 0.000 . 1 . . . . . 29 VAL HA . 50298 1 187 . 1 . 1 29 29 VAL HB H 1 1.989 0.000 . 1 . . . . . 29 VAL HB . 50298 1 188 . 1 . 1 29 29 VAL C C 13 178.495 0.008 . 1 . . . . . 29 VAL C . 50298 1 189 . 1 . 1 29 29 VAL CA C 13 66.362 0.009 . 1 . . . . . 29 VAL CA . 50298 1 190 . 1 . 1 29 29 VAL CB C 13 31.349 0.000 . 1 . . . . . 29 VAL CB . 50298 1 191 . 1 . 1 29 29 VAL N N 15 119.591 0.055 . 1 . . . . . 29 VAL N . 50298 1 192 . 1 . 1 30 30 LEU H H 1 7.997 0.038 . 1 . . . . . 30 LEU H . 50298 1 193 . 1 . 1 30 30 LEU HA H 1 3.934 0.000 . 1 . . . . . 30 LEU HA . 50298 1 194 . 1 . 1 30 30 LEU HB2 H 1 1.565 0.000 . 2 . . . . . 30 LEU HB2 . 50298 1 195 . 1 . 1 30 30 LEU HB3 H 1 1.290 0.000 . 2 . . . . . 30 LEU HB3 . 50298 1 196 . 1 . 1 30 30 LEU C C 13 178.919 0.004 . 1 . . . . . 30 LEU C . 50298 1 197 . 1 . 1 30 30 LEU CA C 13 57.756 0.050 . 1 . . . . . 30 LEU CA . 50298 1 198 . 1 . 1 30 30 LEU CB C 13 42.094 0.000 . 1 . . . . . 30 LEU CB . 50298 1 199 . 1 . 1 30 30 LEU N N 15 120.798 0.060 . 1 . . . . . 30 LEU N . 50298 1 200 . 1 . 1 31 31 GLY H H 1 8.765 0.047 . 1 . . . . . 31 GLY H . 50298 1 201 . 1 . 1 31 31 GLY HA2 H 1 3.815 0.000 . 2 . . . . . 31 GLY HA2 . 50298 1 202 . 1 . 1 31 31 GLY HA3 H 1 3.259 0.000 . 2 . . . . . 31 GLY HA3 . 50298 1 203 . 1 . 1 31 31 GLY C C 13 175.179 0.001 . 1 . . . . . 31 GLY C . 50298 1 204 . 1 . 1 31 31 GLY CA C 13 47.305 0.021 . 1 . . . . . 31 GLY CA . 50298 1 205 . 1 . 1 31 31 GLY N N 15 106.595 0.077 . 1 . . . . . 31 GLY N . 50298 1 206 . 1 . 1 32 32 LYS H H 1 7.532 0.040 . 1 . . . . . 32 LYS H . 50298 1 207 . 1 . 1 32 32 LYS HA H 1 4.046 0.001 . 1 . . . . . 32 LYS HA . 50298 1 208 . 1 . 1 32 32 LYS HB2 H 1 1.824 0.006 . 1 . . . . . 32 LYS HB2 . 50298 1 209 . 1 . 1 32 32 LYS C C 13 179.082 0.002 . 1 . . . . . 32 LYS C . 50298 1 210 . 1 . 1 32 32 LYS CA C 13 58.884 0.115 . 1 . . . . . 32 LYS CA . 50298 1 211 . 1 . 1 32 32 LYS CB C 13 31.966 0.018 . 1 . . . . . 32 LYS CB . 50298 1 212 . 1 . 1 32 32 LYS N N 15 121.174 0.078 . 1 . . . . . 32 LYS N . 50298 1 213 . 1 . 1 33 33 LYS H H 1 7.499 0.040 . 1 . . . . . 33 LYS H . 50298 1 214 . 1 . 1 33 33 LYS HA H 1 4.042 0.000 . 1 . . . . . 33 LYS HA . 50298 1 215 . 1 . 1 33 33 LYS HB2 H 1 1.895 0.000 . 2 . . . . . 33 LYS HB2 . 50298 1 216 . 1 . 1 33 33 LYS HB3 H 1 1.679 0.000 . 2 . . . . . 33 LYS HB3 . 50298 1 217 . 1 . 1 33 33 LYS C C 13 179.735 0.004 . 1 . . . . . 33 LYS C . 50298 1 218 . 1 . 1 33 33 LYS CA C 13 58.827 0.000 . 1 . . . . . 33 LYS CA . 50298 1 219 . 1 . 1 33 33 LYS CB C 13 32.117 0.000 . 1 . . . . . 33 LYS CB . 50298 1 220 . 1 . 1 33 33 LYS N N 15 118.796 0.075 . 1 . . . . . 33 LYS N . 50298 1 221 . 1 . 1 34 34 LEU H H 1 8.241 0.042 . 1 . . . . . 34 LEU H . 50298 1 222 . 1 . 1 34 34 LEU HA H 1 3.794 0.000 . 1 . . . . . 34 LEU HA . 50298 1 223 . 1 . 1 34 34 LEU HB2 H 1 1.875 0.000 . 1 . . . . . 34 LEU HB2 . 50298 1 224 . 1 . 1 34 34 LEU C C 13 179.594 0.017 . 1 . . . . . 34 LEU C . 50298 1 225 . 1 . 1 34 34 LEU CA C 13 58.553 0.009 . 1 . . . . . 34 LEU CA . 50298 1 226 . 1 . 1 34 34 LEU CB C 13 40.223 0.000 . 1 . . . . . 34 LEU CB . 50298 1 227 . 1 . 1 34 34 LEU N N 15 119.470 0.048 . 1 . . . . . 34 LEU N . 50298 1 228 . 1 . 1 35 35 GLU H H 1 8.795 0.040 . 1 . . . . . 35 GLU H . 50298 1 229 . 1 . 1 35 35 GLU HA H 1 3.274 0.000 . 1 . . . . . 35 GLU HA . 50298 1 230 . 1 . 1 35 35 GLU HB2 H 1 2.217 0.000 . 2 . . . . . 35 GLU HB2 . 50298 1 231 . 1 . 1 35 35 GLU HB3 H 1 2.011 0.000 . 2 . . . . . 35 GLU HB3 . 50298 1 232 . 1 . 1 35 35 GLU C C 13 180.650 0.009 . 1 . . . . . 35 GLU C . 50298 1 233 . 1 . 1 35 35 GLU CA C 13 60.542 0.000 . 1 . . . . . 35 GLU CA . 50298 1 234 . 1 . 1 35 35 GLU CB C 13 29.322 0.000 . 1 . . . . . 35 GLU CB . 50298 1 235 . 1 . 1 35 35 GLU N N 15 121.786 0.061 . 1 . . . . . 35 GLU N . 50298 1 236 . 1 . 1 36 36 GLU H H 1 8.225 0.039 . 1 . . . . . 36 GLU H . 50298 1 237 . 1 . 1 36 36 GLU HA H 1 3.987 0.000 . 1 . . . . . 36 GLU HA . 50298 1 238 . 1 . 1 36 36 GLU HB2 H 1 2.101 0.000 . 1 . . . . . 36 GLU HB2 . 50298 1 239 . 1 . 1 36 36 GLU C C 13 177.952 0.007 . 1 . . . . . 36 GLU C . 50298 1 240 . 1 . 1 36 36 GLU CA C 13 58.832 0.006 . 1 . . . . . 36 GLU CA . 50298 1 241 . 1 . 1 36 36 GLU CB C 13 29.348 0.000 . 1 . . . . . 36 GLU CB . 50298 1 242 . 1 . 1 36 36 GLU N N 15 120.304 0.078 . 1 . . . . . 36 GLU N . 50298 1 243 . 1 . 1 37 37 ARG H H 1 7.387 0.040 . 1 . . . . . 37 ARG H . 50298 1 244 . 1 . 1 37 37 ARG HA H 1 4.404 0.000 . 1 . . . . . 37 ARG HA . 50298 1 245 . 1 . 1 37 37 ARG HB2 H 1 2.323 0.000 . 2 . . . . . 37 ARG HB2 . 50298 1 246 . 1 . 1 37 37 ARG HB3 H 1 1.891 0.000 . 2 . . . . . 37 ARG HB3 . 50298 1 247 . 1 . 1 37 37 ARG C C 13 175.381 0.004 . 1 . . . . . 37 ARG C . 50298 1 248 . 1 . 1 37 37 ARG CA C 13 54.741 0.014 . 1 . . . . . 37 ARG CA . 50298 1 249 . 1 . 1 37 37 ARG CB C 13 30.075 0.000 . 1 . . . . . 37 ARG CB . 50298 1 250 . 1 . 1 37 37 ARG N N 15 116.497 0.065 . 1 . . . . . 37 ARG N . 50298 1 251 . 1 . 1 38 38 GLY H H 1 7.832 0.041 . 1 . . . . . 38 GLY H . 50298 1 252 . 1 . 1 38 38 GLY HA2 H 1 4.158 0.000 . 2 . . . . . 38 GLY HA2 . 50298 1 253 . 1 . 1 38 38 GLY HA3 H 1 3.579 0.000 . 2 . . . . . 38 GLY HA3 . 50298 1 254 . 1 . 1 38 38 GLY C C 13 173.957 0.008 . 1 . . . . . 38 GLY C . 50298 1 255 . 1 . 1 38 38 GLY CA C 13 44.969 0.005 . 1 . . . . . 38 GLY CA . 50298 1 256 . 1 . 1 38 38 GLY N N 15 106.324 0.071 . 1 . . . . . 38 GLY N . 50298 1 257 . 1 . 1 39 39 PHE H H 1 8.434 0.038 . 1 . . . . . 39 PHE H . 50298 1 258 . 1 . 1 39 39 PHE HA H 1 4.270 0.000 . 1 . . . . . 39 PHE HA . 50298 1 259 . 1 . 1 39 39 PHE HB2 H 1 2.817 0.000 . 1 . . . . . 39 PHE HB2 . 50298 1 260 . 1 . 1 39 39 PHE C C 13 173.134 0.000 . 1 . . . . . 39 PHE C . 50298 1 261 . 1 . 1 39 39 PHE CA C 13 55.854 0.005 . 1 . . . . . 39 PHE CA . 50298 1 262 . 1 . 1 39 39 PHE CB C 13 38.069 0.000 . 1 . . . . . 39 PHE CB . 50298 1 263 . 1 . 1 39 39 PHE N N 15 122.862 0.072 . 1 . . . . . 39 PHE N . 50298 1 264 . 1 . 1 40 40 ASP H H 1 8.182 0.040 . 1 . . . . . 40 ASP H . 50298 1 265 . 1 . 1 40 40 ASP HA H 1 4.157 0.000 . 1 . . . . . 40 ASP HA . 50298 1 266 . 1 . 1 40 40 ASP HB2 H 1 2.470 0.000 . 2 . . . . . 40 ASP HB2 . 50298 1 267 . 1 . 1 40 40 ASP HB3 H 1 2.680 0.000 . 2 . . . . . 40 ASP HB3 . 50298 1 268 . 1 . 1 40 40 ASP C C 13 176.981 0.009 . 1 . . . . . 40 ASP C . 50298 1 269 . 1 . 1 40 40 ASP CA C 13 54.557 0.021 . 1 . . . . . 40 ASP CA . 50298 1 270 . 1 . 1 40 40 ASP CB C 13 40.113 0.000 . 1 . . . . . 40 ASP CB . 50298 1 271 . 1 . 1 40 40 ASP N N 15 112.335 0.044 . 1 . . . . . 40 ASP N . 50298 1 272 . 1 . 1 41 41 LYS H H 1 7.021 0.041 . 1 . . . . . 41 LYS H . 50298 1 273 . 1 . 1 41 41 LYS HA H 1 4.518 0.000 . 1 . . . . . 41 LYS HA . 50298 1 274 . 1 . 1 41 41 LYS C C 13 176.363 0.008 . 1 . . . . . 41 LYS C . 50298 1 275 . 1 . 1 41 41 LYS CA C 13 53.633 0.026 . 1 . . . . . 41 LYS CA . 50298 1 276 . 1 . 1 41 41 LYS CB C 13 35.553 0.000 . 1 . . . . . 41 LYS CB . 50298 1 277 . 1 . 1 41 41 LYS N N 15 119.131 0.080 . 1 . . . . . 41 LYS N . 50298 1 278 . 1 . 1 42 42 ALA H H 1 8.435 0.035 . 1 . . . . . 42 ALA H . 50298 1 279 . 1 . 1 42 42 ALA HA H 1 3.681 0.000 . 1 . . . . . 42 ALA HA . 50298 1 280 . 1 . 1 42 42 ALA HB1 H 1 1.319 0.000 . 1 . . . . . 42 ALA HB1 . 50298 1 281 . 1 . 1 42 42 ALA HB2 H 1 1.319 0.000 . 1 . . . . . 42 ALA HB2 . 50298 1 282 . 1 . 1 42 42 ALA HB3 H 1 1.319 0.000 . 1 . . . . . 42 ALA HB3 . 50298 1 283 . 1 . 1 42 42 ALA C C 13 179.695 0.004 . 1 . . . . . 42 ALA C . 50298 1 284 . 1 . 1 42 42 ALA CA C 13 56.392 0.003 . 1 . . . . . 42 ALA CA . 50298 1 285 . 1 . 1 42 42 ALA CB C 13 16.785 0.000 . 1 . . . . . 42 ALA CB . 50298 1 286 . 1 . 1 42 42 ALA N N 15 125.873 0.083 . 1 . . . . . 42 ALA N . 50298 1 287 . 1 . 1 43 43 TYR H H 1 9.466 0.041 . 1 . . . . . 43 TYR H . 50298 1 288 . 1 . 1 43 43 TYR HA H 1 4.467 0.000 . 1 . . . . . 43 TYR HA . 50298 1 289 . 1 . 1 43 43 TYR HB2 H 1 3.128 0.000 . 1 . . . . . 43 TYR HB2 . 50298 1 290 . 1 . 1 43 43 TYR C C 13 176.729 0.011 . 1 . . . . . 43 TYR C . 50298 1 291 . 1 . 1 43 43 TYR CA C 13 60.113 0.052 . 1 . . . . . 43 TYR CA . 50298 1 292 . 1 . 1 43 43 TYR CB C 13 36.156 0.000 . 1 . . . . . 43 TYR CB . 50298 1 293 . 1 . 1 43 43 TYR N N 15 114.552 0.082 . 1 . . . . . 43 TYR N . 50298 1 294 . 1 . 1 44 44 VAL H H 1 7.211 0.040 . 1 . . . . . 44 VAL H . 50298 1 295 . 1 . 1 44 44 VAL HA H 1 3.447 0.000 . 1 . . . . . 44 VAL HA . 50298 1 296 . 1 . 1 44 44 VAL HB H 1 1.910 0.000 . 1 . . . . . 44 VAL HB . 50298 1 297 . 1 . 1 44 44 VAL C C 13 177.944 0.004 . 1 . . . . . 44 VAL C . 50298 1 298 . 1 . 1 44 44 VAL CA C 13 64.817 0.016 . 1 . . . . . 44 VAL CA . 50298 1 299 . 1 . 1 44 44 VAL CB C 13 31.906 0.000 . 1 . . . . . 44 VAL CB . 50298 1 300 . 1 . 1 44 44 VAL N N 15 124.521 0.065 . 1 . . . . . 44 VAL N . 50298 1 301 . 1 . 1 45 45 VAL H H 1 6.965 0.037 . 1 . . . . . 45 VAL H . 50298 1 302 . 1 . 1 45 45 VAL HA H 1 3.654 0.000 . 1 . . . . . 45 VAL HA . 50298 1 303 . 1 . 1 45 45 VAL C C 13 178.044 0.000 . 1 . . . . . 45 VAL C . 50298 1 304 . 1 . 1 45 45 VAL CA C 13 66.243 0.015 . 1 . . . . . 45 VAL CA . 50298 1 305 . 1 . 1 45 45 VAL CB C 13 30.628 0.000 . 1 . . . . . 45 VAL CB . 50298 1 306 . 1 . 1 45 45 VAL N N 15 118.419 0.042 . 1 . . . . . 45 VAL N . 50298 1 307 . 1 . 1 46 46 LEU H H 1 8.322 0.036 . 1 . . . . . 46 LEU H . 50298 1 308 . 1 . 1 46 46 LEU HA H 1 3.920 0.000 . 1 . . . . . 46 LEU HA . 50298 1 309 . 1 . 1 46 46 LEU HB2 H 1 1.052 0.000 . 1 . . . . . 46 LEU HB2 . 50298 1 310 . 1 . 1 46 46 LEU C C 13 178.288 0.013 . 1 . . . . . 46 LEU C . 50298 1 311 . 1 . 1 46 46 LEU CA C 13 58.613 0.007 . 1 . . . . . 46 LEU CA . 50298 1 312 . 1 . 1 46 46 LEU CB C 13 39.633 0.000 . 1 . . . . . 46 LEU CB . 50298 1 313 . 1 . 1 46 46 LEU N N 15 120.165 0.092 . 1 . . . . . 46 LEU N . 50298 1 314 . 1 . 1 47 47 GLY H H 1 8.570 0.039 . 1 . . . . . 47 GLY H . 50298 1 315 . 1 . 1 47 47 GLY HA2 H 1 3.896 0.000 . 1 . . . . . 47 GLY HA2 . 50298 1 316 . 1 . 1 47 47 GLY C C 13 173.674 0.006 . 1 . . . . . 47 GLY C . 50298 1 317 . 1 . 1 47 47 GLY CA C 13 49.917 0.012 . 1 . . . . . 47 GLY CA . 50298 1 318 . 1 . 1 47 47 GLY N N 15 106.454 0.056 . 1 . . . . . 47 GLY N . 50298 1 319 . 1 . 1 48 48 GLN H H 1 7.562 0.033 . 1 . . . . . 48 GLN H . 50298 1 320 . 1 . 1 48 48 GLN HA H 1 4.107 0.000 . 1 . . . . . 48 GLN HA . 50298 1 321 . 1 . 1 48 48 GLN HB2 H 1 1.642 0.000 . 1 . . . . . 48 GLN HB2 . 50298 1 322 . 1 . 1 48 48 GLN C C 13 177.305 0.005 . 1 . . . . . 48 GLN C . 50298 1 323 . 1 . 1 48 48 GLN CA C 13 57.803 0.029 . 1 . . . . . 48 GLN CA . 50298 1 324 . 1 . 1 48 48 GLN CB C 13 29.187 0.000 . 1 . . . . . 48 GLN CB . 50298 1 325 . 1 . 1 48 48 GLN N N 15 122.962 0.058 . 1 . . . . . 48 GLN N . 50298 1 326 . 1 . 1 49 49 PHE H H 1 8.212 0.038 . 1 . . . . . 49 PHE H . 50298 1 327 . 1 . 1 49 49 PHE C C 13 176.082 0.003 . 1 . . . . . 49 PHE C . 50298 1 328 . 1 . 1 49 49 PHE CA C 13 60.923 0.040 . 1 . . . . . 49 PHE CA . 50298 1 329 . 1 . 1 49 49 PHE CB C 13 38.860 0.000 . 1 . . . . . 49 PHE CB . 50298 1 330 . 1 . 1 49 49 PHE N N 15 119.898 0.073 . 1 . . . . . 49 PHE N . 50298 1 331 . 1 . 1 50 50 LEU H H 1 8.481 0.040 . 1 . . . . . 50 LEU H . 50298 1 332 . 1 . 1 50 50 LEU HA H 1 3.847 0.000 . 1 . . . . . 50 LEU HA . 50298 1 333 . 1 . 1 50 50 LEU HB2 H 1 1.788 0.000 . 2 . . . . . 50 LEU HB2 . 50298 1 334 . 1 . 1 50 50 LEU HB3 H 1 2.347 0.000 . 2 . . . . . 50 LEU HB3 . 50298 1 335 . 1 . 1 50 50 LEU C C 13 180.466 0.007 . 1 . . . . . 50 LEU C . 50298 1 336 . 1 . 1 50 50 LEU CA C 13 57.722 0.010 . 1 . . . . . 50 LEU CA . 50298 1 337 . 1 . 1 50 50 LEU CB C 13 40.281 0.000 . 1 . . . . . 50 LEU CB . 50298 1 338 . 1 . 1 50 50 LEU N N 15 119.146 0.064 . 1 . . . . . 50 LEU N . 50298 1 339 . 1 . 1 51 51 VAL H H 1 8.881 0.046 . 1 . . . . . 51 VAL H . 50298 1 340 . 1 . 1 51 51 VAL HA H 1 3.886 0.000 . 1 . . . . . 51 VAL HA . 50298 1 341 . 1 . 1 51 51 VAL HB H 1 2.027 0.000 . 1 . . . . . 51 VAL HB . 50298 1 342 . 1 . 1 51 51 VAL C C 13 177.845 0.028 . 1 . . . . . 51 VAL C . 50298 1 343 . 1 . 1 51 51 VAL CA C 13 66.502 0.009 . 1 . . . . . 51 VAL CA . 50298 1 344 . 1 . 1 51 51 VAL CB C 13 31.027 0.000 . 1 . . . . . 51 VAL CB . 50298 1 345 . 1 . 1 51 51 VAL N N 15 121.728 0.097 . 1 . . . . . 51 VAL N . 50298 1 346 . 1 . 1 52 52 LEU H H 1 7.579 0.040 . 1 . . . . . 52 LEU H . 50298 1 347 . 1 . 1 52 52 LEU HA H 1 4.228 0.000 . 1 . . . . . 52 LEU HA . 50298 1 348 . 1 . 1 52 52 LEU HB2 H 1 1.746 0.000 . 1 . . . . . 52 LEU HB2 . 50298 1 349 . 1 . 1 52 52 LEU C C 13 175.427 0.005 . 1 . . . . . 52 LEU C . 50298 1 350 . 1 . 1 52 52 LEU CA C 13 54.137 0.008 . 1 . . . . . 52 LEU CA . 50298 1 351 . 1 . 1 52 52 LEU CB C 13 39.676 0.000 . 1 . . . . . 52 LEU CB . 50298 1 352 . 1 . 1 52 52 LEU N N 15 117.738 0.060 . 1 . . . . . 52 LEU N . 50298 1 353 . 1 . 1 53 53 LYS H H 1 8.229 0.041 . 1 . . . . . 53 LYS H . 50298 1 354 . 1 . 1 53 53 LYS HA H 1 3.904 0.000 . 1 . . . . . 53 LYS HA . 50298 1 355 . 1 . 1 53 53 LYS HB2 H 1 1.848 0.000 . 1 . . . . . 53 LYS HB2 . 50298 1 356 . 1 . 1 53 53 LYS C C 13 175.554 0.015 . 1 . . . . . 53 LYS C . 50298 1 357 . 1 . 1 53 53 LYS CA C 13 57.072 0.008 . 1 . . . . . 53 LYS CA . 50298 1 358 . 1 . 1 53 53 LYS CB C 13 27.765 0.000 . 1 . . . . . 53 LYS CB . 50298 1 359 . 1 . 1 53 53 LYS N N 15 116.032 0.101 . 1 . . . . . 53 LYS N . 50298 1 360 . 1 . 1 54 54 LYS H H 1 8.306 0.042 . 1 . . . . . 54 LYS H . 50298 1 361 . 1 . 1 54 54 LYS HB2 H 1 2.111 0.000 . 1 . . . . . 54 LYS HB2 . 50298 1 362 . 1 . 1 54 54 LYS C C 13 175.031 0.007 . 1 . . . . . 54 LYS C . 50298 1 363 . 1 . 1 54 54 LYS CA C 13 55.848 0.031 . 1 . . . . . 54 LYS CA . 50298 1 364 . 1 . 1 54 54 LYS CB C 13 29.210 0.000 . 1 . . . . . 54 LYS CB . 50298 1 365 . 1 . 1 54 54 LYS N N 15 108.223 0.068 . 1 . . . . . 54 LYS N . 50298 1 366 . 1 . 1 55 55 ASP H H 1 7.223 0.036 . 1 . . . . . 55 ASP H . 50298 1 367 . 1 . 1 55 55 ASP HA H 1 4.411 0.000 . 1 . . . . . 55 ASP HA . 50298 1 368 . 1 . 1 55 55 ASP HB2 H 1 2.916 0.000 . 2 . . . . . 55 ASP HB2 . 50298 1 369 . 1 . 1 55 55 ASP HB3 H 1 2.423 0.000 . 2 . . . . . 55 ASP HB3 . 50298 1 370 . 1 . 1 55 55 ASP C C 13 175.954 0.002 . 1 . . . . . 55 ASP C . 50298 1 371 . 1 . 1 55 55 ASP CA C 13 54.887 0.029 . 1 . . . . . 55 ASP CA . 50298 1 372 . 1 . 1 55 55 ASP CB C 13 43.765 0.000 . 1 . . . . . 55 ASP CB . 50298 1 373 . 1 . 1 55 55 ASP N N 15 119.268 0.064 . 1 . . . . . 55 ASP N . 50298 1 374 . 1 . 1 56 56 GLU H H 1 8.786 0.040 . 1 . . . . . 56 GLU H . 50298 1 375 . 1 . 1 56 56 GLU HA H 1 2.901 0.000 . 1 . . . . . 56 GLU HA . 50298 1 376 . 1 . 1 56 56 GLU HB2 H 1 1.240 0.000 . 1 . . . . . 56 GLU HB2 . 50298 1 377 . 1 . 1 56 56 GLU C C 13 177.711 0.020 . 1 . . . . . 56 GLU C . 50298 1 378 . 1 . 1 56 56 GLU CA C 13 59.997 0.001 . 1 . . . . . 56 GLU CA . 50298 1 379 . 1 . 1 56 56 GLU CB C 13 29.602 0.000 . 1 . . . . . 56 GLU CB . 50298 1 380 . 1 . 1 56 56 GLU N N 15 128.886 0.124 . 1 . . . . . 56 GLU N . 50298 1 381 . 1 . 1 57 57 ASP H H 1 8.010 0.038 . 1 . . . . . 57 ASP H . 50298 1 382 . 1 . 1 57 57 ASP HA H 1 4.212 0.000 . 1 . . . . . 57 ASP HA . 50298 1 383 . 1 . 1 57 57 ASP HB2 H 1 2.607 0.000 . 1 . . . . . 57 ASP HB2 . 50298 1 384 . 1 . 1 57 57 ASP C C 13 179.535 0.003 . 1 . . . . . 57 ASP C . 50298 1 385 . 1 . 1 57 57 ASP CA C 13 57.679 0.009 . 1 . . . . . 57 ASP CA . 50298 1 386 . 1 . 1 57 57 ASP CB C 13 40.125 0.000 . 1 . . . . . 57 ASP CB . 50298 1 387 . 1 . 1 57 57 ASP N N 15 118.877 0.048 . 1 . . . . . 57 ASP N . 50298 1 388 . 1 . 1 58 58 LEU H H 1 8.969 0.037 . 1 . . . . . 58 LEU H . 50298 1 389 . 1 . 1 58 58 LEU HA H 1 4.041 0.000 . 1 . . . . . 58 LEU HA . 50298 1 390 . 1 . 1 58 58 LEU HB2 H 1 2.598 0.000 . 2 . . . . . 58 LEU HB2 . 50298 1 391 . 1 . 1 58 58 LEU HB3 H 1 1.481 0.000 . 2 . . . . . 58 LEU HB3 . 50298 1 392 . 1 . 1 58 58 LEU C C 13 180.723 0.005 . 1 . . . . . 58 LEU C . 50298 1 393 . 1 . 1 58 58 LEU CA C 13 57.635 0.035 . 1 . . . . . 58 LEU CA . 50298 1 394 . 1 . 1 58 58 LEU CB C 13 42.054 0.000 . 1 . . . . . 58 LEU CB . 50298 1 395 . 1 . 1 58 58 LEU N N 15 119.594 0.042 . 1 . . . . . 58 LEU N . 50298 1 396 . 1 . 1 59 59 PHE H H 1 8.775 0.042 . 1 . . . . . 59 PHE H . 50298 1 397 . 1 . 1 59 59 PHE HA H 1 4.128 0.000 . 1 . . . . . 59 PHE HA . 50298 1 398 . 1 . 1 59 59 PHE C C 13 176.417 0.013 . 1 . . . . . 59 PHE C . 50298 1 399 . 1 . 1 59 59 PHE CA C 13 62.698 0.033 . 1 . . . . . 59 PHE CA . 50298 1 400 . 1 . 1 59 59 PHE CB C 13 39.406 0.000 . 1 . . . . . 59 PHE CB . 50298 1 401 . 1 . 1 59 59 PHE N N 15 121.066 0.048 . 1 . . . . . 59 PHE N . 50298 1 402 . 1 . 1 60 60 ARG H H 1 8.856 0.038 . 1 . . . . . 60 ARG H . 50298 1 403 . 1 . 1 60 60 ARG HA H 1 3.801 0.000 . 1 . . . . . 60 ARG HA . 50298 1 404 . 1 . 1 60 60 ARG HB2 H 1 1.912 0.000 . 1 . . . . . 60 ARG HB2 . 50298 1 405 . 1 . 1 60 60 ARG C C 13 178.875 0.011 . 1 . . . . . 60 ARG C . 50298 1 406 . 1 . 1 60 60 ARG CA C 13 60.425 0.014 . 1 . . . . . 60 ARG CA . 50298 1 407 . 1 . 1 60 60 ARG CB C 13 29.485 0.000 . 1 . . . . . 60 ARG CB . 50298 1 408 . 1 . 1 60 60 ARG N N 15 119.620 0.058 . 1 . . . . . 60 ARG N . 50298 1 409 . 1 . 1 61 61 GLU H H 1 7.988 0.040 . 1 . . . . . 61 GLU H . 50298 1 410 . 1 . 1 61 61 GLU HA H 1 3.827 0.000 . 1 . . . . . 61 GLU HA . 50298 1 411 . 1 . 1 61 61 GLU HB2 H 1 1.996 0.000 . 1 . . . . . 61 GLU HB2 . 50298 1 412 . 1 . 1 61 61 GLU C C 13 177.655 0.002 . 1 . . . . . 61 GLU C . 50298 1 413 . 1 . 1 61 61 GLU CA C 13 59.060 0.005 . 1 . . . . . 61 GLU CA . 50298 1 414 . 1 . 1 61 61 GLU CB C 13 29.097 0.000 . 1 . . . . . 61 GLU CB . 50298 1 415 . 1 . 1 61 61 GLU N N 15 119.314 0.068 . 1 . . . . . 61 GLU N . 50298 1 416 . 1 . 1 62 62 TRP H H 1 8.091 0.036 . 1 . . . . . 62 TRP H . 50298 1 417 . 1 . 1 62 62 TRP HA H 1 4.137 0.000 . 1 . . . . . 62 TRP HA . 50298 1 418 . 1 . 1 62 62 TRP HB2 H 1 3.174 0.000 . 1 . . . . . 62 TRP HB2 . 50298 1 419 . 1 . 1 62 62 TRP C C 13 179.087 0.003 . 1 . . . . . 62 TRP C . 50298 1 420 . 1 . 1 62 62 TRP CA C 13 61.933 0.010 . 1 . . . . . 62 TRP CA . 50298 1 421 . 1 . 1 62 62 TRP CB C 13 27.195 0.000 . 1 . . . . . 62 TRP CB . 50298 1 422 . 1 . 1 62 62 TRP N N 15 120.877 0.054 . 1 . . . . . 62 TRP N . 50298 1 423 . 1 . 1 63 63 LEU H H 1 8.580 0.038 . 1 . . . . . 63 LEU H . 50298 1 424 . 1 . 1 63 63 LEU C C 13 179.822 0.009 . 1 . . . . . 63 LEU C . 50298 1 425 . 1 . 1 63 63 LEU CA C 13 57.253 0.045 . 1 . . . . . 63 LEU CA . 50298 1 426 . 1 . 1 63 63 LEU CB C 13 40.858 0.000 . 1 . . . . . 63 LEU CB . 50298 1 427 . 1 . 1 63 63 LEU N N 15 123.320 0.064 . 1 . . . . . 63 LEU N . 50298 1 428 . 1 . 1 64 64 LYS H H 1 8.015 0.033 . 1 . . . . . 64 LYS H . 50298 1 429 . 1 . 1 64 64 LYS HA H 1 3.892 0.000 . 1 . . . . . 64 LYS HA . 50298 1 430 . 1 . 1 64 64 LYS HB2 H 1 1.777 0.000 . 1 . . . . . 64 LYS HB2 . 50298 1 431 . 1 . 1 64 64 LYS C C 13 178.831 0.001 . 1 . . . . . 64 LYS C . 50298 1 432 . 1 . 1 64 64 LYS CA C 13 59.765 0.002 . 1 . . . . . 64 LYS CA . 50298 1 433 . 1 . 1 64 64 LYS CB C 13 31.809 0.000 . 1 . . . . . 64 LYS CB . 50298 1 434 . 1 . 1 64 64 LYS N N 15 121.752 0.076 . 1 . . . . . 64 LYS N . 50298 1 435 . 1 . 1 65 65 ASP H H 1 8.294 0.039 . 1 . . . . . 65 ASP H . 50298 1 436 . 1 . 1 65 65 ASP HA H 1 4.101 0.000 . 1 . . . . . 65 ASP HA . 50298 1 437 . 1 . 1 65 65 ASP HB2 H 1 2.439 0.000 . 1 . . . . . 65 ASP HB2 . 50298 1 438 . 1 . 1 65 65 ASP C C 13 177.788 0.011 . 1 . . . . . 65 ASP C . 50298 1 439 . 1 . 1 65 65 ASP CA C 13 57.107 0.004 . 1 . . . . . 65 ASP CA . 50298 1 440 . 1 . 1 65 65 ASP CB C 13 40.921 0.000 . 1 . . . . . 65 ASP CB . 50298 1 441 . 1 . 1 65 65 ASP N N 15 119.949 0.058 . 1 . . . . . 65 ASP N . 50298 1 442 . 1 . 1 66 66 THR H H 1 8.065 0.040 . 1 . . . . . 66 THR H . 50298 1 443 . 1 . 1 66 66 THR HA H 1 3.565 0.007 . 1 . . . . . 66 THR HA . 50298 1 444 . 1 . 1 66 66 THR HB H 1 2.575 0.001 . 1 . . . . . 66 THR HB . 50298 1 445 . 1 . 1 66 66 THR C C 13 174.341 0.016 . 1 . . . . . 66 THR C . 50298 1 446 . 1 . 1 66 66 THR CA C 13 65.278 0.040 . 1 . . . . . 66 THR CA . 50298 1 447 . 1 . 1 66 66 THR CB C 13 68.408 0.139 . 1 . . . . . 66 THR CB . 50298 1 448 . 1 . 1 66 66 THR N N 15 113.179 0.073 . 1 . . . . . 66 THR N . 50298 1 449 . 1 . 1 67 67 ALA H H 1 7.266 0.039 . 1 . . . . . 67 ALA H . 50298 1 450 . 1 . 1 67 67 ALA HA H 1 4.331 0.000 . 1 . . . . . 67 ALA HA . 50298 1 451 . 1 . 1 67 67 ALA HB1 H 1 0.878 0.000 . 1 . . . . . 67 ALA HB1 . 50298 1 452 . 1 . 1 67 67 ALA HB2 H 1 0.878 0.000 . 1 . . . . . 67 ALA HB2 . 50298 1 453 . 1 . 1 67 67 ALA HB3 H 1 0.878 0.000 . 1 . . . . . 67 ALA HB3 . 50298 1 454 . 1 . 1 67 67 ALA C C 13 175.214 0.031 . 1 . . . . . 67 ALA C . 50298 1 455 . 1 . 1 67 67 ALA CA C 13 50.439 0.001 . 1 . . . . . 67 ALA CA . 50298 1 456 . 1 . 1 67 67 ALA CB C 13 20.816 0.000 . 1 . . . . . 67 ALA CB . 50298 1 457 . 1 . 1 67 67 ALA N N 15 118.638 0.057 . 1 . . . . . 67 ALA N . 50298 1 458 . 1 . 1 68 68 GLY H H 1 7.528 0.039 . 1 . . . . . 68 GLY H . 50298 1 459 . 1 . 1 68 68 GLY HA2 H 1 3.764 0.000 . 1 . . . . . 68 GLY HA2 . 50298 1 460 . 1 . 1 68 68 GLY C C 13 174.835 0.001 . 1 . . . . . 68 GLY C . 50298 1 461 . 1 . 1 68 68 GLY CA C 13 45.922 0.033 . 1 . . . . . 68 GLY CA . 50298 1 462 . 1 . 1 68 68 GLY N N 15 106.522 0.056 . 1 . . . . . 68 GLY N . 50298 1 463 . 1 . 1 69 69 ALA H H 1 6.563 0.037 . 1 . . . . . 69 ALA H . 50298 1 464 . 1 . 1 69 69 ALA HA H 1 4.074 0.000 . 1 . . . . . 69 ALA HA . 50298 1 465 . 1 . 1 69 69 ALA HB1 H 1 0.924 0.013 . 1 . . . . . 69 ALA HB1 . 50298 1 466 . 1 . 1 69 69 ALA HB2 H 1 0.924 0.013 . 1 . . . . . 69 ALA HB2 . 50298 1 467 . 1 . 1 69 69 ALA HB3 H 1 0.924 0.013 . 1 . . . . . 69 ALA HB3 . 50298 1 468 . 1 . 1 69 69 ALA C C 13 177.041 0.003 . 1 . . . . . 69 ALA C . 50298 1 469 . 1 . 1 69 69 ALA CA C 13 52.024 0.044 . 1 . . . . . 69 ALA CA . 50298 1 470 . 1 . 1 69 69 ALA CB C 13 20.957 0.111 . 1 . . . . . 69 ALA CB . 50298 1 471 . 1 . 1 69 69 ALA N N 15 120.590 0.049 . 1 . . . . . 69 ALA N . 50298 1 472 . 1 . 1 70 70 ASN H H 1 8.821 0.038 . 1 . . . . . 70 ASN H . 50298 1 473 . 1 . 1 70 70 ASN HA H 1 4.620 0.002 . 1 . . . . . 70 ASN HA . 50298 1 474 . 1 . 1 70 70 ASN HB2 H 1 3.269 0.010 . 2 . . . . . 70 ASN HB2 . 50298 1 475 . 1 . 1 70 70 ASN HB3 H 1 2.770 0.002 . 2 . . . . . 70 ASN HB3 . 50298 1 476 . 1 . 1 70 70 ASN C C 13 175.586 0.009 . 1 . . . . . 70 ASN C . 50298 1 477 . 1 . 1 70 70 ASN CA C 13 50.800 0.068 . 1 . . . . . 70 ASN CA . 50298 1 478 . 1 . 1 70 70 ASN CB C 13 38.672 0.107 . 1 . . . . . 70 ASN CB . 50298 1 479 . 1 . 1 70 70 ASN N N 15 120.324 0.052 . 1 . . . . . 70 ASN N . 50298 1 480 . 1 . 1 71 71 ALA H H 1 8.348 0.037 . 1 . . . . . 71 ALA H . 50298 1 481 . 1 . 1 71 71 ALA HA H 1 3.830 0.017 . 1 . . . . . 71 ALA HA . 50298 1 482 . 1 . 1 71 71 ALA HB1 H 1 1.296 0.005 . 1 . . . . . 71 ALA HB1 . 50298 1 483 . 1 . 1 71 71 ALA HB2 H 1 1.296 0.005 . 1 . . . . . 71 ALA HB2 . 50298 1 484 . 1 . 1 71 71 ALA HB3 H 1 1.296 0.005 . 1 . . . . . 71 ALA HB3 . 50298 1 485 . 1 . 1 71 71 ALA C C 13 179.517 0.020 . 1 . . . . . 71 ALA C . 50298 1 486 . 1 . 1 71 71 ALA CA C 13 55.581 0.106 . 1 . . . . . 71 ALA CA . 50298 1 487 . 1 . 1 71 71 ALA CB C 13 18.244 0.024 . 1 . . . . . 71 ALA CB . 50298 1 488 . 1 . 1 71 71 ALA N N 15 120.123 0.123 . 1 . . . . . 71 ALA N . 50298 1 489 . 1 . 1 72 72 LYS H H 1 8.020 0.041 . 1 . . . . . 72 LYS H . 50298 1 490 . 1 . 1 72 72 LYS HA H 1 3.868 0.010 . 1 . . . . . 72 LYS HA . 50298 1 491 . 1 . 1 72 72 LYS HB2 H 1 1.698 0.004 . 1 . . . . . 72 LYS HB2 . 50298 1 492 . 1 . 1 72 72 LYS HG2 H 1 1.318 0.005 . 1 . . . . . 72 LYS HG2 . 50298 1 493 . 1 . 1 72 72 LYS HD2 H 1 1.360 0.020 . 1 . . . . . 72 LYS HD2 . 50298 1 494 . 1 . 1 72 72 LYS C C 13 177.716 0.014 . 1 . . . . . 72 LYS C . 50298 1 495 . 1 . 1 72 72 LYS CA C 13 59.585 0.146 . 1 . . . . . 72 LYS CA . 50298 1 496 . 1 . 1 72 72 LYS CB C 13 32.506 0.064 . 1 . . . . . 72 LYS CB . 50298 1 497 . 1 . 1 72 72 LYS CG C 13 24.695 0.075 . 1 . . . . . 72 LYS CG . 50298 1 498 . 1 . 1 72 72 LYS CD C 13 29.657 0.043 . 1 . . . . . 72 LYS CD . 50298 1 499 . 1 . 1 72 72 LYS CE C 13 41.936 0.000 . 1 . . . . . 72 LYS CE . 50298 1 500 . 1 . 1 72 72 LYS N N 15 121.151 0.080 . 1 . . . . . 72 LYS N . 50298 1 501 . 1 . 1 73 73 GLN H H 1 8.644 0.041 . 1 . . . . . 73 GLN H . 50298 1 502 . 1 . 1 73 73 GLN HA H 1 3.917 0.000 . 1 . . . . . 73 GLN HA . 50298 1 503 . 1 . 1 73 73 GLN C C 13 178.930 0.006 . 1 . . . . . 73 GLN C . 50298 1 504 . 1 . 1 73 73 GLN CA C 13 58.815 0.014 . 1 . . . . . 73 GLN CA . 50298 1 505 . 1 . 1 73 73 GLN CB C 13 28.368 0.000 . 1 . . . . . 73 GLN CB . 50298 1 506 . 1 . 1 73 73 GLN N N 15 118.033 0.055 . 1 . . . . . 73 GLN N . 50298 1 507 . 1 . 1 74 74 SER H H 1 8.441 0.033 . 1 . . . . . 74 SER H . 50298 1 508 . 1 . 1 74 74 SER HA H 1 4.092 0.017 . 1 . . . . . 74 SER HA . 50298 1 509 . 1 . 1 74 74 SER HB2 H 1 3.677 0.001 . 2 . . . . . 74 SER HB2 . 50298 1 510 . 1 . 1 74 74 SER HB3 H 1 3.901 0.002 . 2 . . . . . 74 SER HB3 . 50298 1 511 . 1 . 1 74 74 SER C C 13 175.898 0.000 . 1 . . . . . 74 SER C . 50298 1 512 . 1 . 1 74 74 SER CA C 13 61.655 0.130 . 1 . . . . . 74 SER CA . 50298 1 513 . 1 . 1 74 74 SER CB C 13 62.254 0.114 . 1 . . . . . 74 SER CB . 50298 1 514 . 1 . 1 74 74 SER N N 15 111.458 0.055 . 1 . . . . . 74 SER N . 50298 1 515 . 1 . 1 75 75 ARG H H 1 8.077 0.035 . 1 . . . . . 75 ARG H . 50298 1 516 . 1 . 1 75 75 ARG HA H 1 4.003 0.000 . 1 . . . . . 75 ARG HA . 50298 1 517 . 1 . 1 75 75 ARG HB2 H 1 1.990 0.000 . 1 . . . . . 75 ARG HB2 . 50298 1 518 . 1 . 1 75 75 ARG C C 13 179.368 0.010 . 1 . . . . . 75 ARG C . 50298 1 519 . 1 . 1 75 75 ARG CA C 13 59.835 0.010 . 1 . . . . . 75 ARG CA . 50298 1 520 . 1 . 1 75 75 ARG CB C 13 29.643 0.000 . 1 . . . . . 75 ARG CB . 50298 1 521 . 1 . 1 75 75 ARG N N 15 125.102 0.112 . 1 . . . . . 75 ARG N . 50298 1 522 . 1 . 1 76 76 ASP H H 1 8.821 0.042 . 1 . . . . . 76 ASP H . 50298 1 523 . 1 . 1 76 76 ASP C C 13 178.610 0.012 . 1 . . . . . 76 ASP C . 50298 1 524 . 1 . 1 76 76 ASP CA C 13 57.223 0.006 . 1 . . . . . 76 ASP CA . 50298 1 525 . 1 . 1 76 76 ASP CB C 13 39.473 0.000 . 1 . . . . . 76 ASP CB . 50298 1 526 . 1 . 1 76 76 ASP N N 15 123.201 0.073 . 1 . . . . . 76 ASP N . 50298 1 527 . 1 . 1 77 77 ALA H H 1 8.191 0.033 . 1 . . . . . 77 ALA H . 50298 1 528 . 1 . 1 77 77 ALA HA H 1 4.265 0.000 . 1 . . . . . 77 ALA HA . 50298 1 529 . 1 . 1 77 77 ALA HB1 H 1 1.379 0.000 . 1 . . . . . 77 ALA HB1 . 50298 1 530 . 1 . 1 77 77 ALA HB2 H 1 1.379 0.000 . 1 . . . . . 77 ALA HB2 . 50298 1 531 . 1 . 1 77 77 ALA HB3 H 1 1.379 0.000 . 1 . . . . . 77 ALA HB3 . 50298 1 532 . 1 . 1 77 77 ALA C C 13 178.974 0.018 . 1 . . . . . 77 ALA C . 50298 1 533 . 1 . 1 77 77 ALA CA C 13 55.492 0.019 . 1 . . . . . 77 ALA CA . 50298 1 534 . 1 . 1 77 77 ALA CB C 13 17.729 0.000 . 1 . . . . . 77 ALA CB . 50298 1 535 . 1 . 1 77 77 ALA N N 15 124.993 0.041 . 1 . . . . . 77 ALA N . 50298 1 536 . 1 . 1 78 78 PHE H H 1 8.608 0.036 . 1 . . . . . 78 PHE H . 50298 1 537 . 1 . 1 78 78 PHE HB2 H 1 3.320 0.000 . 1 . . . . . 78 PHE HB2 . 50298 1 538 . 1 . 1 78 78 PHE C C 13 176.444 0.002 . 1 . . . . . 78 PHE C . 50298 1 539 . 1 . 1 78 78 PHE CA C 13 61.936 0.023 . 1 . . . . . 78 PHE CA . 50298 1 540 . 1 . 1 78 78 PHE CB C 13 39.446 0.000 . 1 . . . . . 78 PHE CB . 50298 1 541 . 1 . 1 78 78 PHE N N 15 117.392 0.045 . 1 . . . . . 78 PHE N . 50298 1 542 . 1 . 1 79 79 GLY H H 1 8.637 0.038 . 1 . . . . . 79 GLY H . 50298 1 543 . 1 . 1 79 79 GLY HA2 H 1 3.984 0.000 . 2 . . . . . 79 GLY HA2 . 50298 1 544 . 1 . 1 79 79 GLY HA3 H 1 3.504 0.000 . 2 . . . . . 79 GLY HA3 . 50298 1 545 . 1 . 1 79 79 GLY C C 13 176.204 0.013 . 1 . . . . . 79 GLY C . 50298 1 546 . 1 . 1 79 79 GLY CA C 13 47.106 0.014 . 1 . . . . . 79 GLY CA . 50298 1 547 . 1 . 1 79 79 GLY N N 15 104.551 0.069 . 1 . . . . . 79 GLY N . 50298 1 548 . 1 . 1 80 80 ALA H H 1 7.392 0.038 . 1 . . . . . 80 ALA H . 50298 1 549 . 1 . 1 80 80 ALA HA H 1 3.914 0.000 . 1 . . . . . 80 ALA HA . 50298 1 550 . 1 . 1 80 80 ALA HB1 H 1 1.183 0.000 . 1 . . . . . 80 ALA HB1 . 50298 1 551 . 1 . 1 80 80 ALA HB2 H 1 1.183 0.000 . 1 . . . . . 80 ALA HB2 . 50298 1 552 . 1 . 1 80 80 ALA HB3 H 1 1.183 0.000 . 1 . . . . . 80 ALA HB3 . 50298 1 553 . 1 . 1 80 80 ALA C C 13 178.366 0.030 . 1 . . . . . 80 ALA C . 50298 1 554 . 1 . 1 80 80 ALA CA C 13 54.640 0.006 . 1 . . . . . 80 ALA CA . 50298 1 555 . 1 . 1 80 80 ALA CB C 13 17.671 0.000 . 1 . . . . . 80 ALA CB . 50298 1 556 . 1 . 1 80 80 ALA N N 15 123.026 0.148 . 1 . . . . . 80 ALA N . 50298 1 557 . 1 . 1 81 81 LEU H H 1 7.409 0.039 . 1 . . . . . 81 LEU H . 50298 1 558 . 1 . 1 81 81 LEU HA H 1 3.571 0.000 . 1 . . . . . 81 LEU HA . 50298 1 559 . 1 . 1 81 81 LEU C C 13 177.417 0.017 . 1 . . . . . 81 LEU C . 50298 1 560 . 1 . 1 81 81 LEU CA C 13 57.660 0.010 . 1 . . . . . 81 LEU CA . 50298 1 561 . 1 . 1 81 81 LEU CB C 13 40.168 0.000 . 1 . . . . . 81 LEU CB . 50298 1 562 . 1 . 1 81 81 LEU N N 15 118.134 0.060 . 1 . . . . . 81 LEU N . 50298 1 563 . 1 . 1 82 82 ARG H H 1 8.525 0.041 . 1 . . . . . 82 ARG H . 50298 1 564 . 1 . 1 82 82 ARG HA H 1 3.655 0.000 . 1 . . . . . 82 ARG HA . 50298 1 565 . 1 . 1 82 82 ARG C C 13 178.755 0.043 . 1 . . . . . 82 ARG C . 50298 1 566 . 1 . 1 82 82 ARG CA C 13 59.099 0.017 . 1 . . . . . 82 ARG CA . 50298 1 567 . 1 . 1 82 82 ARG CB C 13 29.110 0.000 . 1 . . . . . 82 ARG CB . 50298 1 568 . 1 . 1 82 82 ARG N N 15 118.619 0.042 . 1 . . . . . 82 ARG N . 50298 1 569 . 1 . 1 83 83 GLU H H 1 7.869 0.043 . 1 . . . . . 83 GLU H . 50298 1 570 . 1 . 1 83 83 GLU HA H 1 4.345 0.000 . 1 . . . . . 83 GLU HA . 50298 1 571 . 1 . 1 83 83 GLU HB2 H 1 2.163 0.000 . 2 . . . . . 83 GLU HB2 . 50298 1 572 . 1 . 1 83 83 GLU HB3 H 1 1.777 0.000 . 2 . . . . . 83 GLU HB3 . 50298 1 573 . 1 . 1 83 83 GLU C C 13 179.222 0.003 . 1 . . . . . 83 GLU C . 50298 1 574 . 1 . 1 83 83 GLU CA C 13 59.665 0.002 . 1 . . . . . 83 GLU CA . 50298 1 575 . 1 . 1 83 83 GLU CB C 13 29.267 0.000 . 1 . . . . . 83 GLU CB . 50298 1 576 . 1 . 1 83 83 GLU N N 15 118.108 0.077 . 1 . . . . . 83 GLU N . 50298 1 577 . 1 . 1 84 84 TRP H H 1 8.441 0.053 . 1 . . . . . 84 TRP H . 50298 1 578 . 1 . 1 84 84 TRP HA H 1 3.916 0.000 . 1 . . . . . 84 TRP HA . 50298 1 579 . 1 . 1 84 84 TRP C C 13 178.049 0.012 . 1 . . . . . 84 TRP C . 50298 1 580 . 1 . 1 84 84 TRP CA C 13 63.249 0.022 . 1 . . . . . 84 TRP CA . 50298 1 581 . 1 . 1 84 84 TRP CB C 13 30.143 0.000 . 1 . . . . . 84 TRP CB . 50298 1 582 . 1 . 1 84 84 TRP N N 15 121.675 0.075 . 1 . . . . . 84 TRP N . 50298 1 583 . 1 . 1 85 85 ALA H H 1 9.140 0.039 . 1 . . . . . 85 ALA H . 50298 1 584 . 1 . 1 85 85 ALA HA H 1 4.031 0.000 . 1 . . . . . 85 ALA HA . 50298 1 585 . 1 . 1 85 85 ALA HB1 H 1 1.543 0.000 . 1 . . . . . 85 ALA HB1 . 50298 1 586 . 1 . 1 85 85 ALA HB2 H 1 1.543 0.000 . 1 . . . . . 85 ALA HB2 . 50298 1 587 . 1 . 1 85 85 ALA HB3 H 1 1.543 0.000 . 1 . . . . . 85 ALA HB3 . 50298 1 588 . 1 . 1 85 85 ALA C C 13 179.547 0.006 . 1 . . . . . 85 ALA C . 50298 1 589 . 1 . 1 85 85 ALA CA C 13 55.465 0.043 . 1 . . . . . 85 ALA CA . 50298 1 590 . 1 . 1 85 85 ALA CB C 13 17.138 0.000 . 1 . . . . . 85 ALA CB . 50298 1 591 . 1 . 1 85 85 ALA N N 15 120.813 0.062 . 1 . . . . . 85 ALA N . 50298 1 592 . 1 . 1 86 86 ASP H H 1 8.209 0.037 . 1 . . . . . 86 ASP H . 50298 1 593 . 1 . 1 86 86 ASP HA H 1 4.142 0.000 . 1 . . . . . 86 ASP HA . 50298 1 594 . 1 . 1 86 86 ASP HB2 H 1 2.510 0.000 . 1 . . . . . 86 ASP HB2 . 50298 1 595 . 1 . 1 86 86 ASP C C 13 177.129 0.009 . 1 . . . . . 86 ASP C . 50298 1 596 . 1 . 1 86 86 ASP CA C 13 56.779 0.023 . 1 . . . . . 86 ASP CA . 50298 1 597 . 1 . 1 86 86 ASP CB C 13 40.210 0.000 . 1 . . . . . 86 ASP CB . 50298 1 598 . 1 . 1 86 86 ASP N N 15 117.488 0.069 . 1 . . . . . 86 ASP N . 50298 1 599 . 1 . 1 87 87 ALA H H 1 7.234 0.038 . 1 . . . . . 87 ALA H . 50298 1 600 . 1 . 1 87 87 ALA HA H 1 3.836 0.000 . 1 . . . . . 87 ALA HA . 50298 1 601 . 1 . 1 87 87 ALA HB1 H 1 0.562 0.001 . 1 . . . . . 87 ALA HB1 . 50298 1 602 . 1 . 1 87 87 ALA HB2 H 1 0.562 0.001 . 1 . . . . . 87 ALA HB2 . 50298 1 603 . 1 . 1 87 87 ALA HB3 H 1 0.562 0.001 . 1 . . . . . 87 ALA HB3 . 50298 1 604 . 1 . 1 87 87 ALA C C 13 179.418 0.013 . 1 . . . . . 87 ALA C . 50298 1 605 . 1 . 1 87 87 ALA CA C 13 53.654 0.014 . 1 . . . . . 87 ALA CA . 50298 1 606 . 1 . 1 87 87 ALA CB C 13 19.066 0.104 . 1 . . . . . 87 ALA CB . 50298 1 607 . 1 . 1 87 87 ALA N N 15 120.337 0.057 . 1 . . . . . 87 ALA N . 50298 1 608 . 1 . 1 88 88 PHE H H 1 7.641 0.040 . 1 . . . . . 88 PHE H . 50298 1 609 . 1 . 1 88 88 PHE HA H 1 4.293 0.003 . 1 . . . . . 88 PHE HA . 50298 1 610 . 1 . 1 88 88 PHE C C 13 174.935 0.017 . 1 . . . . . 88 PHE C . 50298 1 611 . 1 . 1 88 88 PHE CA C 13 59.253 0.031 . 1 . . . . . 88 PHE CA . 50298 1 612 . 1 . 1 88 88 PHE CB C 13 41.616 0.016 . 1 . . . . . 88 PHE CB . 50298 1 613 . 1 . 1 88 88 PHE N N 15 114.863 0.077 . 1 . . . . . 88 PHE N . 50298 1 614 . 1 . 1 89 89 LEU H H 1 7.919 0.035 . 1 . . . . . 89 LEU H . 50298 1 615 . 1 . 1 89 89 LEU C C 13 181.331 0.000 . 1 . . . . . 89 LEU C . 50298 1 616 . 1 . 1 89 89 LEU CA C 13 57.706 0.000 . 1 . . . . . 89 LEU CA . 50298 1 617 . 1 . 1 89 89 LEU N N 15 123.819 0.061 . 1 . . . . . 89 LEU N . 50298 1 stop_ save_