data_51882 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51882 _Entry.Title ; MASTL-phosphorylated ARPP19 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-03-20 _Entry.Accession_date 2023-03-20 _Entry.Last_release_date 2023-03-20 _Entry.Original_release_date 2023-03-20 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Full length ARPP19, phosphorylated on S62 and S104' _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 Margaret Vos . R. . . 51882 2 Wolfgang Peti . . . . 51882 3 Rebecca Page . . . . 51882 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51882 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 275 51882 '15N chemical shifts' 96 51882 '1H chemical shifts' 96 51882 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 3 . . 2024-01-23 2023-03-20 update BMRB 'update entry citation' 51882 2 . . 2023-10-19 2023-03-20 update author 'update entry citation' 51882 1 . . 2023-03-23 2023-03-20 original author 'original release' 51882 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51881 'ARPP19 assignment' 51882 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51882 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38123684 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Cryo-EM structures of PP2A:B55-FAM122A and PP2A:B55-ARPP19 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 625 _Citation.Journal_issue 7993 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 195 _Citation.Page_last 203 _Citation.Year 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sathish Padi . . . . 51882 1 2 Margaret Vos M. R. . . 51882 1 3 Rachel Godek R. J. . . 51882 1 4 James Fuller J. R. . . 51882 1 5 Thomas Kruse T. . . . 51882 1 6 Jamin Hein J. B. . . 51882 1 7 Jakob Nilsson J. . . . 51882 1 8 Matthew Kelker M. S. . . 51882 1 9 Rebecca Page R. . . . 51882 1 10 Wolfgang Peti W. . . . 51882 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51882 _Assembly.ID 1 _Assembly.Name 'MASTL-phosphorylated ARPP19' _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 'MASTL-phosphorylated ARPP19' 1 $entity_1 . . yes native no no . . . 51882 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51882 _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 ; GHMSAEVPEAASAEEQKEME DKVTSPEKAEEAKLKARYPH LGQKPGGSDFLRKRLQKGQK YFDSGDYNMAKAKMKNKQLP TAAPDKTEVTGDHIPTPQDL PQRKPSLVASKLAG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; GH are cloning artifacts. residues S62 and S104 are phosphorylated. ; _Entity.Polymer_author_seq_details ; cAMP-regulated phosphoprotein 19, 112 amino acids starting from "MSA", S62 and S104 are phosphorylated. ; _Entity.Ambiguous_conformational_states no _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 114 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation None _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12517 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'ARPP19 is a potent inhibitor of PP2A:B55, and increases affinity when phosphorylated.' _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 -1 GLY . 51882 1 2 0 HIS . 51882 1 3 1 MET . 51882 1 4 2 SER . 51882 1 5 3 ALA . 51882 1 6 4 GLU . 51882 1 7 5 VAL . 51882 1 8 6 PRO . 51882 1 9 7 GLU . 51882 1 10 8 ALA . 51882 1 11 9 ALA . 51882 1 12 10 SER . 51882 1 13 11 ALA . 51882 1 14 12 GLU . 51882 1 15 13 GLU . 51882 1 16 14 GLN . 51882 1 17 15 LYS . 51882 1 18 16 GLU . 51882 1 19 17 MET . 51882 1 20 18 GLU . 51882 1 21 19 ASP . 51882 1 22 20 LYS . 51882 1 23 21 VAL . 51882 1 24 22 THR . 51882 1 25 23 SER . 51882 1 26 24 PRO . 51882 1 27 25 GLU . 51882 1 28 26 LYS . 51882 1 29 27 ALA . 51882 1 30 28 GLU . 51882 1 31 29 GLU . 51882 1 32 30 ALA . 51882 1 33 31 LYS . 51882 1 34 32 LEU . 51882 1 35 33 LYS . 51882 1 36 34 ALA . 51882 1 37 35 ARG . 51882 1 38 36 TYR . 51882 1 39 37 PRO . 51882 1 40 38 HIS . 51882 1 41 39 LEU . 51882 1 42 40 GLY . 51882 1 43 41 GLN . 51882 1 44 42 LYS . 51882 1 45 43 PRO . 51882 1 46 44 GLY . 51882 1 47 45 GLY . 51882 1 48 46 SER . 51882 1 49 47 ASP . 51882 1 50 48 PHE . 51882 1 51 49 LEU . 51882 1 52 50 ARG . 51882 1 53 51 LYS . 51882 1 54 52 ARG . 51882 1 55 53 LEU . 51882 1 56 54 GLN . 51882 1 57 55 LYS . 51882 1 58 56 GLY . 51882 1 59 57 GLN . 51882 1 60 58 LYS . 51882 1 61 59 TYR . 51882 1 62 60 PHE . 51882 1 63 61 ASP . 51882 1 64 62 SEP . 51882 1 65 63 GLY . 51882 1 66 64 ASP . 51882 1 67 65 TYR . 51882 1 68 66 ASN . 51882 1 69 67 MET . 51882 1 70 68 ALA . 51882 1 71 69 LYS . 51882 1 72 70 ALA . 51882 1 73 71 LYS . 51882 1 74 72 MET . 51882 1 75 73 LYS . 51882 1 76 74 ASN . 51882 1 77 75 LYS . 51882 1 78 76 GLN . 51882 1 79 77 LEU . 51882 1 80 78 PRO . 51882 1 81 79 THR . 51882 1 82 80 ALA . 51882 1 83 81 ALA . 51882 1 84 82 PRO . 51882 1 85 83 ASP . 51882 1 86 84 LYS . 51882 1 87 85 THR . 51882 1 88 86 GLU . 51882 1 89 87 VAL . 51882 1 90 88 THR . 51882 1 91 89 GLY . 51882 1 92 90 ASP . 51882 1 93 91 HIS . 51882 1 94 92 ILE . 51882 1 95 93 PRO . 51882 1 96 94 THR . 51882 1 97 95 PRO . 51882 1 98 96 GLN . 51882 1 99 97 ASP . 51882 1 100 98 LEU . 51882 1 101 99 PRO . 51882 1 102 100 GLN . 51882 1 103 101 ARG . 51882 1 104 102 LYS . 51882 1 105 103 PRO . 51882 1 106 104 SEP . 51882 1 107 105 LEU . 51882 1 108 106 VAL . 51882 1 109 107 ALA . 51882 1 110 108 SER . 51882 1 111 109 LYS . 51882 1 112 110 LEU . 51882 1 113 111 ALA . 51882 1 114 112 GLY . 51882 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 51882 1 . HIS 2 2 51882 1 . MET 3 3 51882 1 . SER 4 4 51882 1 . ALA 5 5 51882 1 . GLU 6 6 51882 1 . VAL 7 7 51882 1 . PRO 8 8 51882 1 . GLU 9 9 51882 1 . ALA 10 10 51882 1 . ALA 11 11 51882 1 . SER 12 12 51882 1 . ALA 13 13 51882 1 . GLU 14 14 51882 1 . GLU 15 15 51882 1 . GLN 16 16 51882 1 . LYS 17 17 51882 1 . GLU 18 18 51882 1 . MET 19 19 51882 1 . GLU 20 20 51882 1 . ASP 21 21 51882 1 . LYS 22 22 51882 1 . VAL 23 23 51882 1 . THR 24 24 51882 1 . SER 25 25 51882 1 . PRO 26 26 51882 1 . GLU 27 27 51882 1 . LYS 28 28 51882 1 . ALA 29 29 51882 1 . GLU 30 30 51882 1 . GLU 31 31 51882 1 . ALA 32 32 51882 1 . LYS 33 33 51882 1 . LEU 34 34 51882 1 . LYS 35 35 51882 1 . ALA 36 36 51882 1 . ARG 37 37 51882 1 . TYR 38 38 51882 1 . PRO 39 39 51882 1 . HIS 40 40 51882 1 . LEU 41 41 51882 1 . GLY 42 42 51882 1 . GLN 43 43 51882 1 . LYS 44 44 51882 1 . PRO 45 45 51882 1 . GLY 46 46 51882 1 . GLY 47 47 51882 1 . SER 48 48 51882 1 . ASP 49 49 51882 1 . PHE 50 50 51882 1 . LEU 51 51 51882 1 . ARG 52 52 51882 1 . LYS 53 53 51882 1 . ARG 54 54 51882 1 . LEU 55 55 51882 1 . GLN 56 56 51882 1 . LYS 57 57 51882 1 . GLY 58 58 51882 1 . GLN 59 59 51882 1 . LYS 60 60 51882 1 . TYR 61 61 51882 1 . PHE 62 62 51882 1 . ASP 63 63 51882 1 . SEP 64 64 51882 1 . GLY 65 65 51882 1 . ASP 66 66 51882 1 . TYR 67 67 51882 1 . ASN 68 68 51882 1 . MET 69 69 51882 1 . ALA 70 70 51882 1 . LYS 71 71 51882 1 . ALA 72 72 51882 1 . LYS 73 73 51882 1 . MET 74 74 51882 1 . LYS 75 75 51882 1 . ASN 76 76 51882 1 . LYS 77 77 51882 1 . GLN 78 78 51882 1 . LEU 79 79 51882 1 . PRO 80 80 51882 1 . THR 81 81 51882 1 . ALA 82 82 51882 1 . ALA 83 83 51882 1 . PRO 84 84 51882 1 . ASP 85 85 51882 1 . LYS 86 86 51882 1 . THR 87 87 51882 1 . GLU 88 88 51882 1 . VAL 89 89 51882 1 . THR 90 90 51882 1 . GLY 91 91 51882 1 . ASP 92 92 51882 1 . HIS 93 93 51882 1 . ILE 94 94 51882 1 . PRO 95 95 51882 1 . THR 96 96 51882 1 . PRO 97 97 51882 1 . GLN 98 98 51882 1 . ASP 99 99 51882 1 . LEU 100 100 51882 1 . PRO 101 101 51882 1 . GLN 102 102 51882 1 . ARG 103 103 51882 1 . LYS 104 104 51882 1 . PRO 105 105 51882 1 . SEP 106 106 51882 1 . LEU 107 107 51882 1 . VAL 108 108 51882 1 . ALA 109 109 51882 1 . SER 110 110 51882 1 . LYS 111 111 51882 1 . LEU 112 112 51882 1 . ALA 113 113 51882 1 . GLY 114 114 51882 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 51882 _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 . . . . . . . . . . . . . 51882 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 51882 _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 'BL21 (DE3)' . . plasmid . . pTHMT . . . 51882 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 51882 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code 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 no _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 51882 SEP C(C(C(=O)O)N)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 51882 SEP C([C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51882 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 51882 SEP N[C@@H](CO[P](O)(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 51882 SEP N[CH](CO[P](O)(O)=O)C(O)=O SMILES CACTVS 3.341 51882 SEP O=P(O)(O)OCC(C(=O)O)N SMILES ACDLabs 10.04 51882 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 51882 SEP O-phosphono-L-serine 'SYSTEMATIC NAME' ACDLabs 10.04 51882 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 N N . . . . 12.751 . 44.134 . -4.949 . 1.855 0.421 1.751 1 . 51882 SEP CA CA CA CA . C . . S 0 . . . 1 N N . . . . 12.373 . 44.600 . -6.265 . 0.401 0.620 1.687 2 . 51882 SEP CB CB CB CB . C . . N 0 . . . 1 N N . . . . 11.077 . 45.353 . -6.305 . -0.139 0.015 0.391 3 . 51882 SEP OG OG OG OG . O . . N 0 . . . 1 N N . . . . 10.895 . 45.809 . -7.608 . 0.477 0.655 -0.727 4 . 51882 SEP C C C C . C . . N 0 . . . 1 N N . . . . 13.435 . 45.364 . -6.941 . -0.249 -0.053 2.867 5 . 51882 SEP O O O O . O . . N 0 . . . 1 N N . . . . 14.373 . 45.871 . -6.303 . 0.254 -1.038 3.354 6 . 51882 SEP OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 13.281 . 45.410 . -8.244 . -1.389 0.439 3.377 7 . 51882 SEP P P P P . P . . N 0 . . . 1 N N . . . . 9.607 . 45.328 . -8.384 . -0.135 -0.027 -2.050 8 . 51882 SEP O1P O1P O1P O1P . O . . N 0 . . . 1 N N . . . . 9.500 . 46.086 . -9.633 . -1.601 0.172 -2.074 9 . 51882 SEP O2P O2P O2P O2P . O . . N 0 . . . 1 N N . . . . 9.829 . 43.907 . -8.669 . 0.520 0.649 -3.356 10 . 51882 SEP O3P O3P O3P O3P . O . . N 0 . . . 1 N N . . . . 8.402 . 45.541 . -7.535 . 0.191 -1.603 -2.041 11 . 51882 SEP H H H H . H . . N 0 . . . 1 N N . . . . 13.632 . 43.621 . -4.921 . 2.237 0.796 0.895 12 . 51882 SEP H2 H2 H2 2HN . H . . N 0 . . . 1 N Y . . . . 12.001 . 43.575 . -4.540 . 2.013 -0.574 1.727 13 . 51882 SEP HA HA HA HA . H . . N 0 . . . 1 N N . . . . 12.213 . 43.656 . -6.837 . 0.179 1.687 1.711 14 . 51882 SEP HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 10.214 . 44.753 . -5.930 . 0.082 -1.051 0.367 15 . 51882 SEP HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 11.026 . 46.170 . -5.548 . -1.218 0.163 0.344 16 . 51882 SEP HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 13.966 . 45.902 . -8.680 . -1.807 0.006 4.134 17 . 51882 SEP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 N N . . . . 9.054 . 43.617 . -9.135 . 0.127 0.212 -4.124 18 . 51882 SEP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 N N . . . . 7.627 . 45.251 . -8.001 . 1.154 -1.689 -2.025 19 . 51882 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 N N 1 . 51882 SEP 2 . SING N H N N 2 . 51882 SEP 3 . SING N H2 N N 3 . 51882 SEP 4 . SING CA CB N N 4 . 51882 SEP 5 . SING CA C N N 5 . 51882 SEP 6 . SING CA HA N N 6 . 51882 SEP 7 . SING CB OG N N 7 . 51882 SEP 8 . SING CB HB2 N N 8 . 51882 SEP 9 . SING CB HB3 N N 9 . 51882 SEP 10 . SING OG P N N 10 . 51882 SEP 11 . DOUB C O N N 11 . 51882 SEP 12 . SING C OXT N N 12 . 51882 SEP 13 . SING OXT HXT N N 13 . 51882 SEP 14 . DOUB P O1P N N 14 . 51882 SEP 15 . SING P O2P N N 15 . 51882 SEP 16 . SING P O3P N N 16 . 51882 SEP 17 . SING O2P HOP2 N N 17 . 51882 SEP 18 . SING O3P HOP3 N N 18 . 51882 SEP stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51882 _Sample.ID 1 _Sample.Name 'MASTL-phosphorylated ARPP19' _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 'MASTL-phosphorylated ARPP19' '[U-99% 15N]' . . 1 $entity_1 . . 80 . . uM . . . . 51882 1 2 'MASTL-phosphorylated ARPP19' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 80 . . uM . . . . 51882 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 51882 _Sample_condition_list.ID 1 _Sample_condition_list.Name ARPP19_conditions _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 51882 1 pH 6.3 . pH 51882 1 pressure 1 . atm 51882 1 temperature 283 . K 51882 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51882 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 'Topspin 4.1.1' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51882 1 processing . 51882 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51882 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51882 2 'peak picking' . 51882 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 51882 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'NMR Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51882 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51882 1 2 '3D CBCA(CO)NH' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51882 1 3 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51882 1 4 '3D HNCACO' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51882 1 5 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51882 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 51882 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference _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 external direct 0.2514495 . . . . . 51882 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1 . . . . . 51882 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1013291 . . . . . 51882 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 51882 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'MASTL-phosphorylated ARPP19' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51882 1 2 '3D CBCA(CO)NH' . . . 51882 1 3 '3D HNCO' . . . 51882 1 4 '3D HNCACO' . . . 51882 1 5 '3D HNCACB' . . . 51882 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 2 $software_2 . . 51882 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 3 3 MET H H 1 8.436 0.020 . 1 . . . . . 1 MET H . 51882 1 2 . 1 . 1 3 3 MET C C 13 173.250 0.3 . 1 . . . . . 1 MET C . 51882 1 3 . 1 . 1 3 3 MET CA C 13 52.680 0.3 . 1 . . . . . 1 MET CA . 51882 1 4 . 1 . 1 3 3 MET CB C 13 29.865 0.3 . 1 . . . . . 1 MET CB . 51882 1 5 . 1 . 1 3 3 MET N N 15 122.556 0.3 . 1 . . . . . 1 MET N . 51882 1 6 . 1 . 1 4 4 SER H H 1 8.258 0.020 . 1 . . . . . 2 SER H . 51882 1 7 . 1 . 1 4 4 SER C C 13 171.175 0.3 . 1 . . . . . 2 SER C . 51882 1 8 . 1 . 1 4 4 SER CA C 13 55.466 0.3 . 1 . . . . . 2 SER CA . 51882 1 9 . 1 . 1 4 4 SER CB C 13 60.596 0.3 . 1 . . . . . 2 SER CB . 51882 1 10 . 1 . 1 4 4 SER N N 15 117.580 0.3 . 1 . . . . . 2 SER N . 51882 1 11 . 1 . 1 5 5 ALA H H 1 8.254 0.020 . 1 . . . . . 3 ALA H . 51882 1 12 . 1 . 1 5 5 ALA C C 13 174.617 0.3 . 1 . . . . . 3 ALA C . 51882 1 13 . 1 . 1 5 5 ALA CA C 13 49.290 0.3 . 1 . . . . . 3 ALA CA . 51882 1 14 . 1 . 1 5 5 ALA CB C 13 16.156 0.3 . 1 . . . . . 3 ALA CB . 51882 1 15 . 1 . 1 5 5 ALA N N 15 125.842 0.3 . 1 . . . . . 3 ALA N . 51882 1 16 . 1 . 1 6 6 GLU H H 1 8.181 0.020 . 1 . . . . . 4 GLU H . 51882 1 17 . 1 . 1 6 6 GLU C C 13 173.437 0.3 . 1 . . . . . 4 GLU C . 51882 1 18 . 1 . 1 6 6 GLU CA C 13 53.287 0.3 . 1 . . . . . 4 GLU CA . 51882 1 19 . 1 . 1 6 6 GLU CB C 13 27.083 0.3 . 1 . . . . . 4 GLU CB . 51882 1 20 . 1 . 1 6 6 GLU N N 15 120.074 0.3 . 1 . . . . . 4 GLU N . 51882 1 21 . 1 . 1 7 7 VAL H H 1 8.073 0.020 . 1 . . . . . 5 VAL H . 51882 1 22 . 1 . 1 7 7 VAL C C 13 171.479 0.3 . 1 . . . . . 5 VAL C . 51882 1 23 . 1 . 1 7 7 VAL CA C 13 56.584 0.3 . 1 . . . . . 5 VAL CA . 51882 1 24 . 1 . 1 7 7 VAL CB C 13 29.514 0.3 . 1 . . . . . 5 VAL CB . 51882 1 25 . 1 . 1 7 7 VAL N N 15 122.859 0.3 . 1 . . . . . 5 VAL N . 51882 1 26 . 1 . 1 9 9 GLU H H 1 8.377 0.020 . 1 . . . . . 7 GLU H . 51882 1 27 . 1 . 1 9 9 GLU C C 13 173.530 0.3 . 1 . . . . . 7 GLU C . 51882 1 28 . 1 . 1 9 9 GLU CA C 13 53.540 0.3 . 1 . . . . . 7 GLU CA . 51882 1 29 . 1 . 1 9 9 GLU CB C 13 27.083 0.3 . 1 . . . . . 7 GLU CB . 51882 1 30 . 1 . 1 9 9 GLU N N 15 121.356 0.3 . 1 . . . . . 7 GLU N . 51882 1 31 . 1 . 1 10 10 ALA H H 1 8.210 0.020 . 1 . . . . . 8 ALA H . 51882 1 32 . 1 . 1 10 10 ALA C C 13 174.636 0.3 . 1 . . . . . 8 ALA C . 51882 1 33 . 1 . 1 10 10 ALA CA C 13 49.139 0.3 . 1 . . . . . 8 ALA CA . 51882 1 34 . 1 . 1 10 10 ALA CB C 13 15.700 0.3 . 1 . . . . . 8 ALA CB . 51882 1 35 . 1 . 1 10 10 ALA N N 15 125.434 0.3 . 1 . . . . . 8 ALA N . 51882 1 36 . 1 . 1 11 11 ALA H H 1 8.172 0.020 . 1 . . . . . 9 ALA H . 51882 1 37 . 1 . 1 11 11 ALA C C 13 175.102 0.3 . 1 . . . . . 9 ALA C . 51882 1 38 . 1 . 1 11 11 ALA CA C 13 49.341 0.3 . 1 . . . . . 9 ALA CA . 51882 1 39 . 1 . 1 11 11 ALA CB C 13 16.105 0.3 . 1 . . . . . 9 ALA CB . 51882 1 40 . 1 . 1 11 11 ALA N N 15 123.480 0.3 . 1 . . . . . 9 ALA N . 51882 1 41 . 1 . 1 12 12 SER H H 1 8.190 0.020 . 1 . . . . . 10 SER H . 51882 1 42 . 1 . 1 12 12 SER C C 13 171.753 0.3 . 1 . . . . . 10 SER C . 51882 1 43 . 1 . 1 12 12 SER CA C 13 55.263 0.3 . 1 . . . . . 10 SER CA . 51882 1 44 . 1 . 1 12 12 SER CB C 13 60.901 0.3 . 1 . . . . . 10 SER CB . 51882 1 45 . 1 . 1 12 12 SER N N 15 115.592 0.3 . 1 . . . . . 10 SER N . 51882 1 46 . 1 . 1 13 13 ALA H H 1 8.344 0.020 . 1 . . . . . 11 ALA H . 51882 1 47 . 1 . 1 13 13 ALA C C 13 175.624 0.3 . 1 . . . . . 11 ALA C . 51882 1 48 . 1 . 1 13 13 ALA CA C 13 50.353 0.3 . 1 . . . . . 11 ALA CA . 51882 1 49 . 1 . 1 13 13 ALA CB C 13 15.953 0.3 . 1 . . . . . 11 ALA CB . 51882 1 50 . 1 . 1 13 13 ALA N N 15 125.865 0.3 . 1 . . . . . 11 ALA N . 51882 1 51 . 1 . 1 14 14 GLU H H 1 8.229 0.020 . 1 . . . . . 12 GLU H . 51882 1 52 . 1 . 1 14 14 GLU C C 13 174.257 0.3 . 1 . . . . . 12 GLU C . 51882 1 53 . 1 . 1 14 14 GLU CA C 13 53.995 0.3 . 1 . . . . . 12 GLU CA . 51882 1 54 . 1 . 1 14 14 GLU CB C 13 26.728 0.3 . 1 . . . . . 12 GLU CB . 51882 1 55 . 1 . 1 14 14 GLU N N 15 119.461 0.3 . 1 . . . . . 12 GLU N . 51882 1 56 . 1 . 1 15 15 GLU H H 1 8.104 0.020 . 1 . . . . . 13 GLU H . 51882 1 57 . 1 . 1 15 15 GLU C C 13 174.176 0.3 . 1 . . . . . 13 GLU C . 51882 1 58 . 1 . 1 15 15 GLU CA C 13 54.197 0.3 . 1 . . . . . 13 GLU CA . 51882 1 59 . 1 . 1 15 15 GLU CB C 13 26.981 0.3 . 1 . . . . . 13 GLU CB . 51882 1 60 . 1 . 1 15 15 GLU N N 15 121.693 0.3 . 1 . . . . . 13 GLU N . 51882 1 61 . 1 . 1 16 16 GLN H H 1 8.229 0.020 . 1 . . . . . 14 GLN H . 51882 1 62 . 1 . 1 16 16 GLN C C 13 173.541 0.3 . 1 . . . . . 14 GLN C . 51882 1 63 . 1 . 1 16 16 GLN CA C 13 53.808 0.3 . 1 . . . . . 14 GLN CA . 51882 1 64 . 1 . 1 16 16 GLN CB C 13 26.404 0.3 . 1 . . . . . 14 GLN CB . 51882 1 65 . 1 . 1 16 16 GLN N N 15 121.216 0.3 . 1 . . . . . 14 GLN N . 51882 1 66 . 1 . 1 17 17 LYS H H 1 8.060 0.020 . 1 . . . . . 15 LYS H . 51882 1 67 . 1 . 1 17 17 LYS C C 13 174.070 0.3 . 1 . . . . . 15 LYS C . 51882 1 68 . 1 . 1 17 17 LYS CA C 13 53.740 0.3 . 1 . . . . . 15 LYS CA . 51882 1 69 . 1 . 1 17 17 LYS CB C 13 29.819 0.3 . 1 . . . . . 15 LYS CB . 51882 1 70 . 1 . 1 17 17 LYS N N 15 122.439 0.3 . 1 . . . . . 15 LYS N . 51882 1 71 . 1 . 1 18 18 GLU H H 1 8.176 0.020 . 1 . . . . . 16 GLU H . 51882 1 72 . 1 . 1 18 18 GLU C C 13 174.082 0.3 . 1 . . . . . 16 GLU C . 51882 1 73 . 1 . 1 18 18 GLU CA C 13 53.808 0.3 . 1 . . . . . 16 GLU CA . 51882 1 74 . 1 . 1 18 18 GLU CB C 13 26.619 0.3 . 1 . . . . . 16 GLU CB . 51882 1 75 . 1 . 1 18 18 GLU N N 15 121.064 0.3 . 1 . . . . . 16 GLU N . 51882 1 76 . 1 . 1 19 19 MET H H 1 8.121 0.020 . 1 . . . . . 17 MET H . 51882 1 77 . 1 . 1 19 19 MET C C 13 173.867 0.3 . 1 . . . . . 17 MET C . 51882 1 78 . 1 . 1 19 19 MET CA C 13 53.162 0.3 . 1 . . . . . 17 MET CA . 51882 1 79 . 1 . 1 19 19 MET CB C 13 29.753 0.3 . 1 . . . . . 17 MET CB . 51882 1 80 . 1 . 1 19 19 MET N N 15 120.423 0.3 . 1 . . . . . 17 MET N . 51882 1 81 . 1 . 1 21 21 ASP H H 1 8.232 0.020 . 1 . . . . . 19 ASP H . 51882 1 82 . 1 . 1 21 21 ASP C C 13 173.552 0.3 . 1 . . . . . 19 ASP C . 51882 1 83 . 1 . 1 21 21 ASP CA C 13 53.717 0.3 . 1 . . . . . 19 ASP CA . 51882 1 84 . 1 . 1 21 21 ASP CB C 13 37.983 0.3 . 1 . . . . . 19 ASP CB . 51882 1 85 . 1 . 1 21 21 ASP N N 15 121.110 0.3 . 1 . . . . . 19 ASP N . 51882 1 86 . 1 . 1 22 22 LYS H H 1 8.169 0.020 . 1 . . . . . 20 LYS H . 51882 1 87 . 1 . 1 22 22 LYS C C 13 173.791 0.3 . 1 . . . . . 20 LYS C . 51882 1 88 . 1 . 1 22 22 LYS CA C 13 53.333 0.3 . 1 . . . . . 20 LYS CA . 51882 1 89 . 1 . 1 22 22 LYS CB C 13 29.792 0.3 . 1 . . . . . 20 LYS CB . 51882 1 90 . 1 . 1 22 22 LYS N N 15 121.716 0.3 . 1 . . . . . 20 LYS N . 51882 1 91 . 1 . 1 23 23 VAL H H 1 7.993 0.020 . 1 . . . . . 21 VAL H . 51882 1 92 . 1 . 1 23 23 VAL C C 13 173.730 0.3 . 1 . . . . . 21 VAL C . 51882 1 93 . 1 . 1 23 23 VAL CA C 13 59.682 0.3 . 1 . . . . . 21 VAL CA . 51882 1 94 . 1 . 1 23 23 VAL CB C 13 29.796 0.3 . 1 . . . . . 21 VAL CB . 51882 1 95 . 1 . 1 23 23 VAL N N 15 121.192 0.3 . 1 . . . . . 21 VAL N . 51882 1 96 . 1 . 1 24 24 THR H H 1 8.138 0.020 . 1 . . . . . 22 THR H . 51882 1 97 . 1 . 1 24 24 THR C C 13 171.333 0.3 . 1 . . . . . 22 THR C . 51882 1 98 . 1 . 1 24 24 THR CA C 13 59.054 0.3 . 1 . . . . . 22 THR CA . 51882 1 99 . 1 . 1 24 24 THR CB C 13 66.693 0.3 . 1 . . . . . 22 THR CB . 51882 1 100 . 1 . 1 24 24 THR N N 15 118.758 0.3 . 1 . . . . . 22 THR N . 51882 1 101 . 1 . 1 25 25 SER H H 1 8.227 0.020 . 1 . . . . . 23 SER H . 51882 1 102 . 1 . 1 25 25 SER CA C 13 53.333 0.3 . 1 . . . . . 23 SER CA . 51882 1 103 . 1 . 1 25 25 SER CB C 13 60.190 0.3 . 1 . . . . . 23 SER CB . 51882 1 104 . 1 . 1 25 25 SER N N 15 119.899 0.3 . 1 . . . . . 23 SER N . 51882 1 105 . 1 . 1 27 27 GLU H H 1 8.469 0.020 . 1 . . . . . 25 GLU H . 51882 1 106 . 1 . 1 27 27 GLU C C 13 174.810 0.3 . 1 . . . . . 25 GLU C . 51882 1 107 . 1 . 1 27 27 GLU CA C 13 54.654 0.3 . 1 . . . . . 25 GLU CA . 51882 1 108 . 1 . 1 27 27 GLU CB C 13 26.518 0.3 . 1 . . . . . 25 GLU CB . 51882 1 109 . 1 . 1 27 27 GLU N N 15 119.806 0.3 . 1 . . . . . 25 GLU N . 51882 1 110 . 1 . 1 28 28 LYS H H 1 7.987 0.020 . 1 . . . . . 26 LYS H . 51882 1 111 . 1 . 1 28 28 LYS CA C 13 54.101 0.3 . 1 . . . . . 26 LYS CA . 51882 1 112 . 1 . 1 28 28 LYS CB C 13 29.710 0.3 . 1 . . . . . 26 LYS CB . 51882 1 113 . 1 . 1 28 28 LYS N N 15 121.961 0.3 . 1 . . . . . 26 LYS N . 51882 1 114 . 1 . 1 29 29 ALA H H 1 8.143 0.020 . 1 . . . . . 27 ALA H . 51882 1 115 . 1 . 1 29 29 ALA C C 13 176.369 0.3 . 1 . . . . . 27 ALA C . 51882 1 116 . 1 . 1 29 29 ALA CA C 13 50.909 0.3 . 1 . . . . . 27 ALA CA . 51882 1 117 . 1 . 1 29 29 ALA CB C 13 15.549 0.3 . 1 . . . . . 27 ALA CB . 51882 1 118 . 1 . 1 29 29 ALA N N 15 124.677 0.3 . 1 . . . . . 27 ALA N . 51882 1 119 . 1 . 1 30 30 GLU H H 1 8.164 0.020 . 1 . . . . . 28 GLU H . 51882 1 120 . 1 . 1 30 30 GLU C C 13 175.077 0.3 . 1 . . . . . 28 GLU C . 51882 1 121 . 1 . 1 30 30 GLU CA C 13 54.653 0.3 . 1 . . . . . 28 GLU CA . 51882 1 122 . 1 . 1 30 30 GLU CB C 13 26.577 0.3 . 1 . . . . . 28 GLU CB . 51882 1 123 . 1 . 1 30 30 GLU N N 15 119.313 0.3 . 1 . . . . . 28 GLU N . 51882 1 124 . 1 . 1 32 32 ALA H H 1 7.909 0.020 . 1 . . . . . 30 ALA H . 51882 1 125 . 1 . 1 32 32 ALA C C 13 176.531 0.3 . 1 . . . . . 30 ALA C . 51882 1 126 . 1 . 1 32 32 ALA CA C 13 51.010 0.3 . 1 . . . . . 30 ALA CA . 51882 1 127 . 1 . 1 32 32 ALA CB C 13 15.346 0.3 . 1 . . . . . 30 ALA CB . 51882 1 128 . 1 . 1 32 32 ALA N N 15 122.498 0.3 . 1 . . . . . 30 ALA N . 51882 1 129 . 1 . 1 33 33 LYS H H 1 7.732 0.020 . 1 . . . . . 31 LYS H . 51882 1 130 . 1 . 1 33 33 LYS C C 13 175.133 0.3 . 1 . . . . . 31 LYS C . 51882 1 131 . 1 . 1 33 33 LYS CA C 13 54.705 0.3 . 1 . . . . . 31 LYS CA . 51882 1 132 . 1 . 1 33 33 LYS CB C 13 29.514 0.3 . 1 . . . . . 31 LYS CB . 51882 1 133 . 1 . 1 33 33 LYS N N 15 119.048 0.3 . 1 . . . . . 31 LYS N . 51882 1 134 . 1 . 1 34 34 LEU H H 1 7.749 0.020 . 1 . . . . . 32 LEU H . 51882 1 135 . 1 . 1 34 34 LEU C C 13 175.425 0.3 . 1 . . . . . 32 LEU C . 51882 1 136 . 1 . 1 34 34 LEU CA C 13 53.079 0.3 . 1 . . . . . 32 LEU CA . 51882 1 137 . 1 . 1 34 34 LEU CB C 13 39.062 0.3 . 1 . . . . . 32 LEU CB . 51882 1 138 . 1 . 1 34 34 LEU N N 15 120.924 0.3 . 1 . . . . . 32 LEU N . 51882 1 139 . 1 . 1 35 35 LYS H H 1 7.842 0.020 . 1 . . . . . 33 LYS H . 51882 1 140 . 1 . 1 35 35 LYS C C 13 174.095 0.3 . 1 . . . . . 33 LYS C . 51882 1 141 . 1 . 1 35 35 LYS CA C 13 54.703 0.3 . 1 . . . . . 33 LYS CA . 51882 1 142 . 1 . 1 35 35 LYS CB C 13 29.535 0.3 . 1 . . . . . 33 LYS CB . 51882 1 143 . 1 . 1 35 35 LYS N N 15 119.992 0.3 . 1 . . . . . 33 LYS N . 51882 1 144 . 1 . 1 36 36 ALA H H 1 7.654 0.020 . 1 . . . . . 34 ALA H . 51882 1 145 . 1 . 1 36 36 ALA C C 13 174.878 0.3 . 1 . . . . . 34 ALA C . 51882 1 146 . 1 . 1 36 36 ALA CA C 13 49.695 0.3 . 1 . . . . . 34 ALA CA . 51882 1 147 . 1 . 1 36 36 ALA CB C 13 15.852 0.3 . 1 . . . . . 34 ALA CB . 51882 1 148 . 1 . 1 36 36 ALA N N 15 122.264 0.3 . 1 . . . . . 34 ALA N . 51882 1 149 . 1 . 1 37 37 ARG H H 1 7.696 0.020 . 1 . . . . . 35 ARG H . 51882 1 150 . 1 . 1 37 37 ARG C C 13 172.865 0.3 . 1 . . . . . 35 ARG C . 51882 1 151 . 1 . 1 37 37 ARG CA C 13 53.692 0.3 . 1 . . . . . 35 ARG CA . 51882 1 152 . 1 . 1 37 37 ARG CB C 13 27.993 0.3 . 1 . . . . . 35 ARG CB . 51882 1 153 . 1 . 1 37 37 ARG N N 15 118.803 0.3 . 1 . . . . . 35 ARG N . 51882 1 154 . 1 . 1 38 38 TYR H H 1 7.821 0.020 . 1 . . . . . 36 TYR H . 51882 1 155 . 1 . 1 38 38 TYR C C 13 170.864 0.3 . 1 . . . . . 36 TYR C . 51882 1 156 . 1 . 1 38 38 TYR CA C 13 52.730 0.3 . 1 . . . . . 36 TYR CA . 51882 1 157 . 1 . 1 38 38 TYR CB C 13 35.429 0.3 . 1 . . . . . 36 TYR CB . 51882 1 158 . 1 . 1 38 38 TYR N N 15 119.666 0.3 . 1 . . . . . 36 TYR N . 51882 1 159 . 1 . 1 40 40 HIS H H 1 8.300 0.020 . 1 . . . . . 38 HIS H . 51882 1 160 . 1 . 1 40 40 HIS CA C 13 52.629 0.3 . 1 . . . . . 38 HIS CA . 51882 1 161 . 1 . 1 40 40 HIS CB C 13 26.172 0.3 . 1 . . . . . 38 HIS CB . 51882 1 162 . 1 . 1 40 40 HIS N N 15 118.267 0.3 . 1 . . . . . 38 HIS N . 51882 1 163 . 1 . 1 41 41 LEU H H 1 8.019 0.020 . 1 . . . . . 39 LEU H . 51882 1 164 . 1 . 1 41 41 LEU C C 13 174.996 0.3 . 1 . . . . . 39 LEU C . 51882 1 165 . 1 . 1 41 41 LEU CA C 13 52.673 0.3 . 1 . . . . . 39 LEU CA . 51882 1 166 . 1 . 1 41 41 LEU CB C 13 38.961 0.3 . 1 . . . . . 39 LEU CB . 51882 1 167 . 1 . 1 41 41 LEU N N 15 123.348 0.3 . 1 . . . . . 39 LEU N . 51882 1 168 . 1 . 1 42 42 GLY H H 1 8.329 0.020 . 1 . . . . . 40 GLY H . 51882 1 169 . 1 . 1 42 42 GLY C C 13 171.033 0.3 . 1 . . . . . 40 GLY C . 51882 1 170 . 1 . 1 42 42 GLY CA C 13 42.107 0.3 . 1 . . . . . 40 GLY CA . 51882 1 171 . 1 . 1 42 42 GLY N N 15 109.720 0.3 . 1 . . . . . 40 GLY N . 51882 1 172 . 1 . 1 43 43 GLN H H 1 7.969 0.020 . 1 . . . . . 41 GLN H . 51882 1 173 . 1 . 1 43 43 GLN C C 13 172.946 0.3 . 1 . . . . . 41 GLN C . 51882 1 174 . 1 . 1 43 43 GLN CA C 13 52.680 0.3 . 1 . . . . . 41 GLN CA . 51882 1 175 . 1 . 1 43 43 GLN CB C 13 26.627 0.3 . 1 . . . . . 41 GLN CB . 51882 1 176 . 1 . 1 43 43 GLN N N 15 119.409 0.3 . 1 . . . . . 41 GLN N . 51882 1 177 . 1 . 1 44 44 LYS H H 1 8.294 0.020 . 1 . . . . . 42 LYS H . 51882 1 178 . 1 . 1 44 44 LYS C C 13 171.709 0.3 . 1 . . . . . 42 LYS C . 51882 1 179 . 1 . 1 44 44 LYS CA C 13 51.302 0.3 . 1 . . . . . 42 LYS CA . 51882 1 180 . 1 . 1 44 44 LYS CB C 13 29.311 0.3 . 1 . . . . . 42 LYS CB . 51882 1 181 . 1 . 1 44 44 LYS N N 15 124.187 0.3 . 1 . . . . . 42 LYS N . 51882 1 182 . 1 . 1 46 46 GLY H H 1 8.365 0.020 . 1 . . . . . 44 GLY H . 51882 1 183 . 1 . 1 46 46 GLY C C 13 171.967 0.3 . 1 . . . . . 44 GLY C . 51882 1 184 . 1 . 1 46 46 GLY CA C 13 42.107 0.3 . 1 . . . . . 44 GLY CA . 51882 1 185 . 1 . 1 46 46 GLY N N 15 109.887 0.3 . 1 . . . . . 44 GLY N . 51882 1 186 . 1 . 1 47 47 GLY H H 1 8.156 0.020 . 1 . . . . . 45 GLY H . 51882 1 187 . 1 . 1 47 47 GLY C C 13 171.668 0.3 . 1 . . . . . 45 GLY C . 51882 1 188 . 1 . 1 47 47 GLY CA C 13 42.158 0.3 . 1 . . . . . 45 GLY CA . 51882 1 189 . 1 . 1 47 47 GLY N N 15 108.632 0.3 . 1 . . . . . 45 GLY N . 51882 1 190 . 1 . 1 48 48 SER H H 1 8.219 0.020 . 1 . . . . . 46 SER H . 51882 1 191 . 1 . 1 48 48 SER C C 13 171.790 0.3 . 1 . . . . . 46 SER C . 51882 1 192 . 1 . 1 48 48 SER CA C 13 55.771 0.3 . 1 . . . . . 46 SER CA . 51882 1 193 . 1 . 1 48 48 SER CB C 13 60.697 0.3 . 1 . . . . . 46 SER CB . 51882 1 194 . 1 . 1 48 48 SER N N 15 115.451 0.3 . 1 . . . . . 46 SER N . 51882 1 195 . 1 . 1 49 49 ASP H H 1 8.302 0.020 . 1 . . . . . 47 ASP H . 51882 1 196 . 1 . 1 49 49 ASP C C 13 173.704 0.3 . 1 . . . . . 47 ASP C . 51882 1 197 . 1 . 1 49 49 ASP CA C 13 52.326 0.3 . 1 . . . . . 47 ASP CA . 51882 1 198 . 1 . 1 49 49 ASP CB C 13 37.554 0.3 . 1 . . . . . 47 ASP CB . 51882 1 199 . 1 . 1 49 49 ASP N N 15 122.369 0.3 . 1 . . . . . 47 ASP N . 51882 1 200 . 1 . 1 50 50 PHE H H 1 7.848 0.020 . 1 . . . . . 48 PHE H . 51882 1 201 . 1 . 1 50 50 PHE C C 13 173.493 0.3 . 1 . . . . . 48 PHE C . 51882 1 202 . 1 . 1 50 50 PHE CA C 13 56.195 0.3 . 1 . . . . . 48 PHE CA . 51882 1 203 . 1 . 1 50 50 PHE CB C 13 36.203 0.3 . 1 . . . . . 48 PHE CB . 51882 1 204 . 1 . 1 50 50 PHE N N 15 119.712 0.3 . 1 . . . . . 48 PHE N . 51882 1 205 . 1 . 1 51 51 LEU H H 1 7.781 0.020 . 1 . . . . . 49 LEU H . 51882 1 206 . 1 . 1 51 51 LEU C C 13 174.810 0.3 . 1 . . . . . 49 LEU C . 51882 1 207 . 1 . 1 51 51 LEU CA C 13 52.978 0.3 . 1 . . . . . 49 LEU CA . 51882 1 208 . 1 . 1 51 51 LEU CB C 13 38.859 0.3 . 1 . . . . . 49 LEU CB . 51882 1 209 . 1 . 1 51 51 LEU N N 15 121.344 0.3 . 1 . . . . . 49 LEU N . 51882 1 210 . 1 . 1 52 52 ARG H H 1 7.832 0.020 . 1 . . . . . 50 ARG H . 51882 1 211 . 1 . 1 52 52 ARG C C 13 174.056 0.3 . 1 . . . . . 50 ARG C . 51882 1 212 . 1 . 1 52 52 ARG CA C 13 54.147 0.3 . 1 . . . . . 50 ARG CA . 51882 1 213 . 1 . 1 52 52 ARG CB C 13 27.285 0.3 . 1 . . . . . 50 ARG CB . 51882 1 214 . 1 . 1 52 52 ARG N N 15 120.377 0.3 . 1 . . . . . 50 ARG N . 51882 1 215 . 1 . 1 53 53 LYS H H 1 7.932 0.020 . 1 . . . . . 51 LYS H . 51882 1 216 . 1 . 1 53 53 LYS CA C 13 53.888 0.3 . 1 . . . . . 51 LYS CA . 51882 1 217 . 1 . 1 53 53 LYS CB C 13 29.753 0.3 . 1 . . . . . 51 LYS CB . 51882 1 218 . 1 . 1 53 53 LYS N N 15 120.983 0.3 . 1 . . . . . 51 LYS N . 51882 1 219 . 1 . 1 55 55 LEU H H 1 7.991 0.020 . 1 . . . . . 53 LEU H . 51882 1 220 . 1 . 1 55 55 LEU C C 13 174.717 0.3 . 1 . . . . . 53 LEU C . 51882 1 221 . 1 . 1 55 55 LEU CA C 13 52.882 0.3 . 1 . . . . . 53 LEU CA . 51882 1 222 . 1 . 1 55 55 LEU CB C 13 39.279 0.3 . 1 . . . . . 53 LEU CB . 51882 1 223 . 1 . 1 55 55 LEU N N 15 122.334 0.3 . 1 . . . . . 53 LEU N . 51882 1 224 . 1 . 1 56 56 GLN H H 1 8.074 0.020 . 1 . . . . . 54 GLN H . 51882 1 225 . 1 . 1 56 56 GLN C C 13 173.157 0.3 . 1 . . . . . 54 GLN C . 51882 1 226 . 1 . 1 56 56 GLN CA C 13 52.435 0.3 . 1 . . . . . 54 GLN CA . 51882 1 227 . 1 . 1 56 56 GLN CB C 13 26.635 0.3 . 1 . . . . . 54 GLN CB . 51882 1 228 . 1 . 1 56 56 GLN N N 15 120.738 0.3 . 1 . . . . . 54 GLN N . 51882 1 229 . 1 . 1 57 57 LYS H H 1 8.170 0.020 . 1 . . . . . 55 LYS H . 51882 1 230 . 1 . 1 57 57 LYS CA C 13 53.333 0.3 . 1 . . . . . 55 LYS CA . 51882 1 231 . 1 . 1 57 57 LYS CB C 13 29.878 0.3 . 1 . . . . . 55 LYS CB . 51882 1 232 . 1 . 1 57 57 LYS N N 15 122.288 0.3 . 1 . . . . . 55 LYS N . 51882 1 233 . 1 . 1 58 58 GLY H H 1 8.357 0.020 . 1 . . . . . 56 GLY H . 51882 1 234 . 1 . 1 58 58 GLY C C 13 171.154 0.3 . 1 . . . . . 56 GLY C . 51882 1 235 . 1 . 1 58 58 GLY CA C 13 42.309 0.3 . 1 . . . . . 56 GLY CA . 51882 1 236 . 1 . 1 58 58 GLY N N 15 110.692 0.3 . 1 . . . . . 56 GLY N . 51882 1 237 . 1 . 1 59 59 GLN H H 1 7.919 0.020 . 1 . . . . . 57 GLN H . 51882 1 238 . 1 . 1 59 59 GLN C C 13 172.722 0.3 . 1 . . . . . 57 GLN C . 51882 1 239 . 1 . 1 59 59 GLN CA C 13 52.629 0.3 . 1 . . . . . 57 GLN CA . 51882 1 240 . 1 . 1 59 59 GLN CB C 13 26.577 0.3 . 1 . . . . . 57 GLN CB . 51882 1 241 . 1 . 1 59 59 GLN N N 15 119.712 0.3 . 1 . . . . . 57 GLN N . 51882 1 242 . 1 . 1 60 60 LYS H H 1 8.179 0.020 . 1 . . . . . 58 LYS H . 51882 1 243 . 1 . 1 60 60 LYS C C 13 173.039 0.3 . 1 . . . . . 58 LYS C . 51882 1 244 . 1 . 1 60 60 LYS CA C 13 53.465 0.3 . 1 . . . . . 58 LYS CA . 51882 1 245 . 1 . 1 60 60 LYS CB C 13 29.707 0.3 . 1 . . . . . 58 LYS CB . 51882 1 246 . 1 . 1 60 60 LYS N N 15 122.066 0.3 . 1 . . . . . 58 LYS N . 51882 1 247 . 1 . 1 61 61 TYR H H 1 7.994 0.020 . 1 . . . . . 59 TYR H . 51882 1 248 . 1 . 1 61 61 TYR C C 13 172.157 0.3 . 1 . . . . . 59 TYR C . 51882 1 249 . 1 . 1 61 61 TYR CA C 13 54.855 0.3 . 1 . . . . . 59 TYR CA . 51882 1 250 . 1 . 1 61 61 TYR CB C 13 36.239 0.3 . 1 . . . . . 59 TYR CB . 51882 1 251 . 1 . 1 61 61 TYR N N 15 120.770 0.3 . 1 . . . . . 59 TYR N . 51882 1 252 . 1 . 1 62 62 PHE H H 1 7.954 0.020 . 1 . . . . . 60 PHE H . 51882 1 253 . 1 . 1 62 62 PHE C C 13 171.653 0.3 . 1 . . . . . 60 PHE C . 51882 1 254 . 1 . 1 62 62 PHE CA C 13 54.501 0.3 . 1 . . . . . 60 PHE CA . 51882 1 255 . 1 . 1 62 62 PHE CB C 13 36.947 0.3 . 1 . . . . . 60 PHE CB . 51882 1 256 . 1 . 1 62 62 PHE N N 15 121.798 0.3 . 1 . . . . . 60 PHE N . 51882 1 257 . 1 . 1 63 63 ASP H H 1 8.128 0.020 . 1 . . . . . 61 ASP H . 51882 1 258 . 1 . 1 63 63 ASP C C 13 173.331 0.3 . 1 . . . . . 61 ASP C . 51882 1 259 . 1 . 1 63 63 ASP CA C 13 50.692 0.3 . 1 . . . . . 61 ASP CA . 51882 1 260 . 1 . 1 63 63 ASP CB C 13 38.808 0.3 . 1 . . . . . 61 ASP CB . 51882 1 261 . 1 . 1 63 63 ASP N N 15 122.731 0.3 . 1 . . . . . 61 ASP N . 51882 1 262 . 1 . 1 64 64 SEP H H 1 8.957 0.020 . 1 . . . . . 62 SER H . 51882 1 263 . 1 . 1 64 64 SEP CA C 13 56.120 0.3 . 1 . . . . . 62 SER CA . 51882 1 264 . 1 . 1 64 64 SEP CB C 13 62.646 0.3 . 1 . . . . . 62 SER CB . 51882 1 265 . 1 . 1 64 64 SEP N N 15 119.316 0.3 . 1 . . . . . 62 SER N . 51882 1 266 . 1 . 1 65 65 GLY H H 1 8.388 0.020 . 1 . . . . . 63 GLY H . 51882 1 267 . 1 . 1 65 65 GLY C C 13 171.579 0.3 . 1 . . . . . 63 GLY C . 51882 1 268 . 1 . 1 65 65 GLY CA C 13 42.916 0.3 . 1 . . . . . 63 GLY CA . 51882 1 269 . 1 . 1 65 65 GLY N N 15 110.772 0.3 . 1 . . . . . 63 GLY N . 51882 1 270 . 1 . 1 66 66 ASP H H 1 7.881 0.020 . 1 . . . . . 64 ASP H . 51882 1 271 . 1 . 1 66 66 ASP C C 13 174.029 0.3 . 1 . . . . . 64 ASP C . 51882 1 272 . 1 . 1 66 66 ASP CA C 13 52.174 0.3 . 1 . . . . . 64 ASP CA . 51882 1 273 . 1 . 1 66 66 ASP CB C 13 37.959 0.3 . 1 . . . . . 64 ASP CB . 51882 1 274 . 1 . 1 66 66 ASP N N 15 120.598 0.3 . 1 . . . . . 64 ASP N . 51882 1 275 . 1 . 1 68 68 ASN H H 1 8.121 0.020 . 1 . . . . . 66 ASN H . 51882 1 276 . 1 . 1 68 68 ASN C C 13 173.437 0.3 . 1 . . . . . 66 ASN C . 51882 1 277 . 1 . 1 68 68 ASN CA C 13 50.909 0.3 . 1 . . . . . 66 ASN CA . 51882 1 278 . 1 . 1 68 68 ASN CB C 13 35.278 0.3 . 1 . . . . . 66 ASN CB . 51882 1 279 . 1 . 1 68 68 ASN N N 15 118.935 0.3 . 1 . . . . . 66 ASN N . 51882 1 280 . 1 . 1 69 69 MET H H 1 8.036 0.020 . 1 . . . . . 67 MET H . 51882 1 281 . 1 . 1 69 69 MET C C 13 173.971 0.3 . 1 . . . . . 67 MET C . 51882 1 282 . 1 . 1 69 69 MET CA C 13 53.546 0.3 . 1 . . . . . 67 MET CA . 51882 1 283 . 1 . 1 69 69 MET CB C 13 29.464 0.3 . 1 . . . . . 67 MET CB . 51882 1 284 . 1 . 1 69 69 MET N N 15 120.598 0.3 . 1 . . . . . 67 MET N . 51882 1 285 . 1 . 1 70 70 ALA H H 1 7.920 0.020 . 1 . . . . . 68 ALA H . 51882 1 286 . 1 . 1 70 70 ALA C C 13 176.121 0.3 . 1 . . . . . 68 ALA C . 51882 1 287 . 1 . 1 70 70 ALA CA C 13 50.656 0.3 . 1 . . . . . 68 ALA CA . 51882 1 288 . 1 . 1 70 70 ALA CB C 13 15.624 0.3 . 1 . . . . . 68 ALA CB . 51882 1 289 . 1 . 1 70 70 ALA N N 15 123.233 0.3 . 1 . . . . . 68 ALA N . 51882 1 290 . 1 . 1 71 71 LYS H H 1 7.888 0.020 . 1 . . . . . 69 LYS H . 51882 1 291 . 1 . 1 71 71 LYS C C 13 174.580 0.3 . 1 . . . . . 69 LYS C . 51882 1 292 . 1 . 1 71 71 LYS CA C 13 54.248 0.3 . 1 . . . . . 69 LYS CA . 51882 1 293 . 1 . 1 71 71 LYS CB C 13 29.514 0.3 . 1 . . . . . 69 LYS CB . 51882 1 294 . 1 . 1 71 71 LYS N N 15 119.106 0.3 . 1 . . . . . 69 LYS N . 51882 1 295 . 1 . 1 72 72 ALA H H 1 7.831 0.020 . 1 . . . . . 70 ALA H . 51882 1 296 . 1 . 1 72 72 ALA C C 13 175.618 0.3 . 1 . . . . . 70 ALA C . 51882 1 297 . 1 . 1 72 72 ALA CA C 13 50.403 0.3 . 1 . . . . . 70 ALA CA . 51882 1 298 . 1 . 1 72 72 ALA CB C 13 15.700 0.3 . 1 . . . . . 70 ALA CB . 51882 1 299 . 1 . 1 72 72 ALA N N 15 123.208 0.3 . 1 . . . . . 70 ALA N . 51882 1 300 . 1 . 1 73 73 LYS H H 1 7.866 0.020 . 1 . . . . . 71 LYS H . 51882 1 301 . 1 . 1 73 73 LYS C C 13 174.313 0.3 . 1 . . . . . 71 LYS C . 51882 1 302 . 1 . 1 73 73 LYS CA C 13 54.197 0.3 . 1 . . . . . 71 LYS CA . 51882 1 303 . 1 . 1 73 73 LYS CB C 13 29.717 0.3 . 1 . . . . . 71 LYS CB . 51882 1 304 . 1 . 1 73 73 LYS N N 15 118.850 0.3 . 1 . . . . . 71 LYS N . 51882 1 305 . 1 . 1 75 75 LYS H H 1 8.008 0.020 . 1 . . . . . 73 LYS H . 51882 1 306 . 1 . 1 75 75 LYS C C 13 173.704 0.3 . 1 . . . . . 73 LYS C . 51882 1 307 . 1 . 1 75 75 LYS CA C 13 53.742 0.3 . 1 . . . . . 73 LYS CA . 51882 1 308 . 1 . 1 75 75 LYS CB C 13 29.764 0.3 . 1 . . . . . 73 LYS CB . 51882 1 309 . 1 . 1 75 75 LYS N N 15 121.833 0.3 . 1 . . . . . 73 LYS N . 51882 1 310 . 1 . 1 76 76 ASN H H 1 8.183 0.020 . 1 . . . . . 74 ASN H . 51882 1 311 . 1 . 1 76 76 ASN C C 13 172.349 0.3 . 1 . . . . . 74 ASN C . 51882 1 312 . 1 . 1 76 76 ASN CA C 13 50.684 0.3 . 1 . . . . . 74 ASN CA . 51882 1 313 . 1 . 1 76 76 ASN CB C 13 35.935 0.3 . 1 . . . . . 74 ASN CB . 51882 1 314 . 1 . 1 76 76 ASN N N 15 119.168 0.3 . 1 . . . . . 74 ASN N . 51882 1 315 . 1 . 1 77 77 LYS H H 1 8.075 0.020 . 1 . . . . . 75 LYS H . 51882 1 316 . 1 . 1 77 77 LYS C C 13 173.437 0.3 . 1 . . . . . 75 LYS C . 51882 1 317 . 1 . 1 77 77 LYS CA C 13 53.793 0.3 . 1 . . . . . 75 LYS CA . 51882 1 318 . 1 . 1 77 77 LYS CB C 13 29.764 0.3 . 1 . . . . . 75 LYS CB . 51882 1 319 . 1 . 1 77 77 LYS N N 15 121.519 0.3 . 1 . . . . . 75 LYS N . 51882 1 320 . 1 . 1 79 79 LEU H H 1 8.172 0.020 . 1 . . . . . 77 LEU H . 51882 1 321 . 1 . 1 79 79 LEU C C 13 172.449 0.3 . 1 . . . . . 77 LEU C . 51882 1 322 . 1 . 1 79 79 LEU CA C 13 49.948 0.3 . 1 . . . . . 77 LEU CA . 51882 1 323 . 1 . 1 79 79 LEU CB C 13 38.617 0.3 . 1 . . . . . 77 LEU CB . 51882 1 324 . 1 . 1 79 79 LEU N N 15 125.201 0.3 . 1 . . . . . 77 LEU N . 51882 1 325 . 1 . 1 81 81 THR H H 1 8.026 0.020 . 1 . . . . . 79 THR H . 51882 1 326 . 1 . 1 81 81 THR C C 13 171.237 0.3 . 1 . . . . . 79 THR C . 51882 1 327 . 1 . 1 81 81 THR CA C 13 58.953 0.3 . 1 . . . . . 79 THR CA . 51882 1 328 . 1 . 1 81 81 THR CB C 13 66.895 0.3 . 1 . . . . . 79 THR CB . 51882 1 329 . 1 . 1 81 81 THR N N 15 114.664 0.3 . 1 . . . . . 79 THR N . 51882 1 330 . 1 . 1 82 82 ALA H H 1 8.137 0.020 . 1 . . . . . 80 ALA H . 51882 1 331 . 1 . 1 82 82 ALA C C 13 174.039 0.3 . 1 . . . . . 80 ALA C . 51882 1 332 . 1 . 1 82 82 ALA CA C 13 49.088 0.3 . 1 . . . . . 80 ALA CA . 51882 1 333 . 1 . 1 82 82 ALA CB C 13 16.409 0.3 . 1 . . . . . 80 ALA CB . 51882 1 334 . 1 . 1 82 82 ALA N N 15 126.938 0.3 . 1 . . . . . 80 ALA N . 51882 1 335 . 1 . 1 83 83 ALA H H 1 8.220 0.020 . 1 . . . . . 81 ALA H . 51882 1 336 . 1 . 1 83 83 ALA C C 13 172.716 0.3 . 1 . . . . . 81 ALA C . 51882 1 337 . 1 . 1 83 83 ALA CA C 13 47.823 0.3 . 1 . . . . . 81 ALA CA . 51882 1 338 . 1 . 1 83 83 ALA CB C 13 15.296 0.3 . 1 . . . . . 81 ALA CB . 51882 1 339 . 1 . 1 83 83 ALA N N 15 125.306 0.3 . 1 . . . . . 81 ALA N . 51882 1 340 . 1 . 1 85 85 ASP H H 1 8.273 0.020 . 1 . . . . . 83 ASP H . 51882 1 341 . 1 . 1 85 85 ASP C C 13 173.517 0.3 . 1 . . . . . 83 ASP C . 51882 1 342 . 1 . 1 85 85 ASP CA C 13 51.251 0.3 . 1 . . . . . 83 ASP CA . 51882 1 343 . 1 . 1 85 85 ASP CB C 13 37.996 0.3 . 1 . . . . . 83 ASP CB . 51882 1 344 . 1 . 1 85 85 ASP N N 15 120.377 0.3 . 1 . . . . . 83 ASP N . 51882 1 345 . 1 . 1 86 86 LYS H H 1 7.960 0.020 . 1 . . . . . 84 LYS H . 51882 1 346 . 1 . 1 86 86 LYS C C 13 173.783 0.3 . 1 . . . . . 84 LYS C . 51882 1 347 . 1 . 1 86 86 LYS CA C 13 53.418 0.3 . 1 . . . . . 84 LYS CA . 51882 1 348 . 1 . 1 86 86 LYS CB C 13 29.881 0.3 . 1 . . . . . 84 LYS CB . 51882 1 349 . 1 . 1 86 86 LYS N N 15 121.111 0.3 . 1 . . . . . 84 LYS N . 51882 1 350 . 1 . 1 87 87 THR H H 1 8.108 0.020 . 1 . . . . . 85 THR H . 51882 1 351 . 1 . 1 87 87 THR C C 13 171.666 0.3 . 1 . . . . . 85 THR C . 51882 1 352 . 1 . 1 87 87 THR CA C 13 59.560 0.3 . 1 . . . . . 85 THR CA . 51882 1 353 . 1 . 1 87 87 THR CB C 13 66.844 0.3 . 1 . . . . . 85 THR CB . 51882 1 354 . 1 . 1 87 87 THR N N 15 115.895 0.3 . 1 . . . . . 85 THR N . 51882 1 355 . 1 . 1 88 88 GLU H H 1 8.272 0.020 . 1 . . . . . 86 GLU H . 51882 1 356 . 1 . 1 88 88 GLU C C 13 173.468 0.3 . 1 . . . . . 86 GLU C . 51882 1 357 . 1 . 1 88 88 GLU CA C 13 53.236 0.3 . 1 . . . . . 86 GLU CA . 51882 1 358 . 1 . 1 88 88 GLU CB C 13 27.285 0.3 . 1 . . . . . 86 GLU CB . 51882 1 359 . 1 . 1 88 88 GLU N N 15 123.803 0.3 . 1 . . . . . 86 GLU N . 51882 1 360 . 1 . 1 89 89 VAL H H 1 8.166 0.020 . 1 . . . . . 87 VAL H . 51882 1 361 . 1 . 1 89 89 VAL C C 13 173.698 0.3 . 1 . . . . . 87 VAL C . 51882 1 362 . 1 . 1 89 89 VAL CA C 13 59.560 0.3 . 1 . . . . . 87 VAL CA . 51882 1 363 . 1 . 1 89 89 VAL CB C 13 29.753 0.3 . 1 . . . . . 87 VAL CB . 51882 1 364 . 1 . 1 89 89 VAL N N 15 121.950 0.3 . 1 . . . . . 87 VAL N . 51882 1 365 . 1 . 1 90 90 THR H H 1 8.122 0.020 . 1 . . . . . 88 THR H . 51882 1 366 . 1 . 1 90 90 THR C C 13 172.188 0.3 . 1 . . . . . 88 THR C . 51882 1 367 . 1 . 1 90 90 THR CA C 13 58.852 0.3 . 1 . . . . . 88 THR CA . 51882 1 368 . 1 . 1 90 90 THR CB C 13 66.996 0.3 . 1 . . . . . 88 THR CB . 51882 1 369 . 1 . 1 90 90 THR N N 15 117.918 0.3 . 1 . . . . . 88 THR N . 51882 1 370 . 1 . 1 91 91 GLY H H 1 8.244 0.020 . 1 . . . . . 89 GLY H . 51882 1 371 . 1 . 1 91 91 GLY C C 13 170.855 0.3 . 1 . . . . . 89 GLY C . 51882 1 372 . 1 . 1 91 91 GLY CA C 13 42.107 0.3 . 1 . . . . . 89 GLY CA . 51882 1 373 . 1 . 1 91 91 GLY N N 15 110.831 0.3 . 1 . . . . . 89 GLY N . 51882 1 374 . 1 . 1 92 92 ASP H H 1 8.088 0.020 . 1 . . . . . 90 ASP H . 51882 1 375 . 1 . 1 92 92 ASP C C 13 173.064 0.3 . 1 . . . . . 90 ASP C . 51882 1 376 . 1 . 1 92 92 ASP CA C 13 51.099 0.3 . 1 . . . . . 90 ASP CA . 51882 1 377 . 1 . 1 92 92 ASP CB C 13 37.945 0.3 . 1 . . . . . 90 ASP CB . 51882 1 378 . 1 . 1 92 92 ASP N N 15 119.934 0.3 . 1 . . . . . 90 ASP N . 51882 1 379 . 1 . 1 93 93 HIS H H 1 8.212 0.020 . 1 . . . . . 91 HIS H . 51882 1 380 . 1 . 1 93 93 HIS C C 13 171.359 0.3 . 1 . . . . . 91 HIS C . 51882 1 381 . 1 . 1 93 93 HIS CA C 13 52.427 0.3 . 1 . . . . . 91 HIS CA . 51882 1 382 . 1 . 1 93 93 HIS CB C 13 26.121 0.3 . 1 . . . . . 91 HIS CB . 51882 1 383 . 1 . 1 93 93 HIS N N 15 118.547 0.3 . 1 . . . . . 91 HIS N . 51882 1 384 . 1 . 1 94 94 ILE H H 1 8.081 0.020 . 1 . . . . . 92 ILE H . 51882 1 385 . 1 . 1 94 94 ILE C C 13 171.492 0.3 . 1 . . . . . 92 ILE C . 51882 1 386 . 1 . 1 94 94 ILE CA C 13 55.816 0.3 . 1 . . . . . 92 ILE CA . 51882 1 387 . 1 . 1 94 94 ILE CB C 13 35.429 0.3 . 1 . . . . . 92 ILE CB . 51882 1 388 . 1 . 1 94 94 ILE N N 15 125.178 0.3 . 1 . . . . . 92 ILE N . 51882 1 389 . 1 . 1 96 96 THR H H 1 8.290 0.020 . 1 . . . . . 94 THR H . 51882 1 390 . 1 . 1 96 96 THR C C 13 170.525 0.3 . 1 . . . . . 94 THR C . 51882 1 391 . 1 . 1 96 96 THR CA C 13 56.626 0.3 . 1 . . . . . 94 THR CA . 51882 1 392 . 1 . 1 96 96 THR CB C 13 66.741 0.3 . 1 . . . . . 94 THR CB . 51882 1 393 . 1 . 1 96 96 THR N N 15 117.312 0.3 . 1 . . . . . 94 THR N . 51882 1 394 . 1 . 1 98 98 GLN H H 1 8.172 0.020 . 1 . . . . . 96 GLN H . 51882 1 395 . 1 . 1 98 98 GLN C C 13 172.812 0.3 . 1 . . . . . 96 GLN C . 51882 1 396 . 1 . 1 98 98 GLN CA C 13 53.636 0.3 . 1 . . . . . 96 GLN CA . 51882 1 397 . 1 . 1 98 98 GLN CB C 13 26.748 0.3 . 1 . . . . . 96 GLN CB . 51882 1 398 . 1 . 1 98 98 GLN N N 15 121.274 0.3 . 1 . . . . . 96 GLN N . 51882 1 399 . 1 . 1 99 99 ASP H H 1 8.094 0.020 . 1 . . . . . 97 ASP H . 51882 1 400 . 1 . 1 99 99 ASP C C 13 172.802 0.3 . 1 . . . . . 97 ASP C . 51882 1 401 . 1 . 1 99 99 ASP CA C 13 51.624 0.3 . 1 . . . . . 97 ASP CA . 51882 1 402 . 1 . 1 99 99 ASP CB C 13 37.955 0.3 . 1 . . . . . 97 ASP CB . 51882 1 403 . 1 . 1 99 99 ASP N N 15 121.143 0.3 . 1 . . . . . 97 ASP N . 51882 1 404 . 1 . 1 100 100 LEU H H 1 7.941 0.020 . 1 . . . . . 98 LEU H . 51882 1 405 . 1 . 1 100 100 LEU C C 13 172.287 0.3 . 1 . . . . . 98 LEU C . 51882 1 406 . 1 . 1 100 100 LEU CA C 13 50.438 0.3 . 1 . . . . . 98 LEU CA . 51882 1 407 . 1 . 1 100 100 LEU CB C 13 38.351 0.3 . 1 . . . . . 98 LEU CB . 51882 1 408 . 1 . 1 100 100 LEU N N 15 123.348 0.3 . 1 . . . . . 98 LEU N . 51882 1 409 . 1 . 1 102 102 GLN H H 1 8.323 0.020 . 1 . . . . . 100 GLN H . 51882 1 410 . 1 . 1 102 102 GLN C C 13 172.971 0.3 . 1 . . . . . 100 GLN C . 51882 1 411 . 1 . 1 102 102 GLN CA C 13 52.673 0.3 . 1 . . . . . 100 GLN CA . 51882 1 412 . 1 . 1 102 102 GLN CB C 13 26.823 0.3 . 1 . . . . . 100 GLN CB . 51882 1 413 . 1 . 1 102 102 GLN N N 15 120.761 0.3 . 1 . . . . . 100 GLN N . 51882 1 414 . 1 . 1 103 103 ARG H H 1 8.228 0.020 . 1 . . . . . 101 ARG H . 51882 1 415 . 1 . 1 103 103 ARG C C 13 173.058 0.3 . 1 . . . . . 101 ARG C . 51882 1 416 . 1 . 1 103 103 ARG CA C 13 52.832 0.3 . 1 . . . . . 101 ARG CA . 51882 1 417 . 1 . 1 103 103 ARG CB C 13 27.639 0.3 . 1 . . . . . 101 ARG CB . 51882 1 418 . 1 . 1 103 103 ARG N N 15 123.372 0.3 . 1 . . . . . 101 ARG N . 51882 1 419 . 1 . 1 104 104 LYS H H 1 8.414 0.020 . 1 . . . . . 102 LYS H . 51882 1 420 . 1 . 1 104 104 LYS C C 13 171.591 0.3 . 1 . . . . . 102 LYS C . 51882 1 421 . 1 . 1 104 104 LYS CA C 13 51.567 0.3 . 1 . . . . . 102 LYS CA . 51882 1 422 . 1 . 1 104 104 LYS CB C 13 28.752 0.3 . 1 . . . . . 102 LYS CB . 51882 1 423 . 1 . 1 104 104 LYS N N 15 125.912 0.3 . 1 . . . . . 102 LYS N . 51882 1 424 . 1 . 1 106 106 SEP H H 1 8.861 0.020 . 1 . . . . . 104 SER H . 51882 1 425 . 1 . 1 106 106 SEP C C 13 171.296 0.3 . 1 . . . . . 104 SER C . 51882 1 426 . 1 . 1 106 106 SEP CA C 13 55.108 0.3 . 1 . . . . . 104 SER CA . 51882 1 427 . 1 . 1 106 106 SEP CB C 13 62.443 0.3 . 1 . . . . . 104 SER CB . 51882 1 428 . 1 . 1 106 106 SEP N N 15 118.617 0.3 . 1 . . . . . 104 SER N . 51882 1 429 . 1 . 1 107 107 LEU H H 1 8.195 0.020 . 1 . . . . . 105 LEU H . 51882 1 430 . 1 . 1 107 107 LEU C C 13 174.319 0.3 . 1 . . . . . 105 LEU C . 51882 1 431 . 1 . 1 107 107 LEU CA C 13 52.572 0.3 . 1 . . . . . 105 LEU CA . 51882 1 432 . 1 . 1 107 107 LEU CB C 13 39.265 0.3 . 1 . . . . . 105 LEU CB . 51882 1 433 . 1 . 1 107 107 LEU N N 15 124.187 0.3 . 1 . . . . . 105 LEU N . 51882 1 434 . 1 . 1 108 108 VAL H H 1 8.008 0.020 . 1 . . . . . 106 VAL H . 51882 1 435 . 1 . 1 108 108 VAL C C 13 173.151 0.3 . 1 . . . . . 106 VAL C . 51882 1 436 . 1 . 1 108 108 VAL CA C 13 59.484 0.3 . 1 . . . . . 106 VAL CA . 51882 1 437 . 1 . 1 108 108 VAL CB C 13 29.514 0.3 . 1 . . . . . 106 VAL CB . 51882 1 438 . 1 . 1 108 108 VAL N N 15 122.451 0.3 . 1 . . . . . 106 VAL N . 51882 1 439 . 1 . 1 109 109 ALA H H 1 8.286 0.020 . 1 . . . . . 107 ALA H . 51882 1 440 . 1 . 1 109 109 ALA C C 13 175.026 0.3 . 1 . . . . . 107 ALA C . 51882 1 441 . 1 . 1 109 109 ALA CA C 13 49.543 0.3 . 1 . . . . . 107 ALA CA . 51882 1 442 . 1 . 1 109 109 ALA CB C 13 16.004 0.3 . 1 . . . . . 107 ALA CB . 51882 1 443 . 1 . 1 109 109 ALA N N 15 128.164 0.3 . 1 . . . . . 107 ALA N . 51882 1 444 . 1 . 1 110 110 SER H H 1 8.142 0.020 . 1 . . . . . 108 SER H . 51882 1 445 . 1 . 1 110 110 SER C C 13 171.796 0.3 . 1 . . . . . 108 SER C . 51882 1 446 . 1 . 1 110 110 SER CA C 13 55.513 0.3 . 1 . . . . . 108 SER CA . 51882 1 447 . 1 . 1 110 110 SER CB C 13 60.572 0.3 . 1 . . . . . 108 SER CB . 51882 1 448 . 1 . 1 110 110 SER N N 15 115.374 0.3 . 1 . . . . . 108 SER N . 51882 1 449 . 1 . 1 111 111 LYS H H 1 8.173 0.020 . 1 . . . . . 109 LYS H . 51882 1 450 . 1 . 1 111 111 LYS C C 13 173.660 0.3 . 1 . . . . . 109 LYS C . 51882 1 451 . 1 . 1 111 111 LYS CA C 13 53.287 0.3 . 1 . . . . . 109 LYS CA . 51882 1 452 . 1 . 1 111 111 LYS CB C 13 29.865 0.3 . 1 . . . . . 109 LYS CB . 51882 1 453 . 1 . 1 111 111 LYS N N 15 123.285 0.3 . 1 . . . . . 109 LYS N . 51882 1 454 . 1 . 1 112 112 LEU H H 1 8.060 0.020 . 1 . . . . . 110 LEU H . 51882 1 455 . 1 . 1 112 112 LEU C C 13 174.145 0.3 . 1 . . . . . 110 LEU C . 51882 1 456 . 1 . 1 112 112 LEU CA C 13 52.673 0.3 . 1 . . . . . 110 LEU CA . 51882 1 457 . 1 . 1 112 112 LEU CB C 13 39.215 0.3 . 1 . . . . . 110 LEU CB . 51882 1 458 . 1 . 1 112 112 LEU N N 15 123.360 0.3 . 1 . . . . . 110 LEU N . 51882 1 459 . 1 . 1 113 113 ALA H H 1 8.093 0.020 . 1 . . . . . 111 ALA H . 51882 1 460 . 1 . 1 113 113 ALA C C 13 174.108 0.3 . 1 . . . . . 111 ALA C . 51882 1 461 . 1 . 1 113 113 ALA CA C 13 49.139 0.3 . 1 . . . . . 111 ALA CA . 51882 1 462 . 1 . 1 113 113 ALA CB C 13 16.156 0.3 . 1 . . . . . 111 ALA CB . 51882 1 463 . 1 . 1 113 113 ALA N N 15 125.050 0.3 . 1 . . . . . 111 ALA N . 51882 1 464 . 1 . 1 114 114 GLY H H 1 7.742 0.020 . 1 . . . . . 112 GLY H . 51882 1 465 . 1 . 1 114 114 GLY C C 13 176.177 0.3 . 1 . . . . . 112 GLY C . 51882 1 466 . 1 . 1 114 114 GLY CA C 13 43.119 0.3 . 1 . . . . . 112 GLY CA . 51882 1 467 . 1 . 1 114 114 GLY N N 15 114.365 0.3 . 1 . . . . . 112 GLY N . 51882 1 stop_ save_