data_52219 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52219 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for N-terminal domain human Mdm2 in Holo form, Holo-MDM2-Lid-wt//AM-7209 (residues 6 to 125) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-30 _Entry.Accession_date 2023-11-30 _Entry.Last_release_date 2023-11-30 _Entry.Original_release_date 2023-11-30 _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 ; Chemical Shift Assignments for N-terminal domain of human MDM2 protein in Holo form, Holo-MDM2-Lid-wt//AM-7209 (residues 6 to 125). ; _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 Arun Gupta . A. . 0000-0002-4904-4341 52219 2 Julien Michel . . . . 52219 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Prof Julien Michel, University of Edinburgh' . 52219 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52219 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 338 52219 '15N chemical shifts' 109 52219 '1H chemical shifts' 216 52219 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-02-11 . original BMRB . 52219 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18755 'NMR Structure of Mdm2 (6-125) with Pip-1' 52219 BMRB 52216 'N-terminal domain human Mdm2 in Apo form, Apo-MDM2-Lid-wt (residues 6 to 125)' 52219 BMRB 52220 'N-terminal domain human Mdm2 (I19G mutant) in Holo form, Holo-MDM2-Lid-I19G//AM-7209 (residues 6 to 125)' 52219 BMRB 52221 'N-terminal domain human Mdm2 (I19G mutant) in Apo form, Apo-MDM2-Lid-I19G (residues 6 to 125)' 52219 BMRB 6612 'NMR structure of unliganded MDM2' 52219 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52219 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s42004-025-01869-5 _Citation.Full_citation . _Citation.Title ; Protein disorder-order transitions in MDM2 and its mutants upon binding: an experimental/computational study ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Commun. Chem.' _Citation.Journal_name_full 'Communications Chemistry' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Arun Gupta . A. . . 52219 1 2 Julien Michel . . . . 52219 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID AM-7209 52219 1 'Accelerated Molecular Dynamics simulations (aMD)' 52219 1 'Intrinsically Disordered Regions (IDRs)' 52219 1 'Isothermal titration calorimetry (ITC)' 52219 1 NMR 52219 1 'free energy calculations' 52219 1 'human MDM2' 52219 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52219 _Assembly.ID 1 _Assembly.Name 'human Mdm2 (6-125) with AM-7209 (small molecule)' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 13580.56 _Assembly.Enzyme_commission_number E.C.6.3.2. _Assembly.Details ; Ubiquitin-protein ligase E3 Mdm2 in Holo form, Holo-MDM2-Lid-wt (residues 6 to 125) with AM-7209 (small molecule). ; _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 'human Mdm2 (6-125)' 1 $entity_1 . . yes native no no . . . 52219 1 2 3UD 2 $entity_2 . . no native no no . . . 52219 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52219 _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 ; MCNTNMSVPTDGAVTTSQIP ASEQETLVRPKPLLLKLLKS VGAQKDTYTMKEVLFYLGQY IMTKRLYDEKQQHIVYCSND LLGDLFGVPSFSVKEHRKIY TMIYRNLVVVNQQESSDSGT SVSEN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'residues 6 to 125' _Entity.Polymer_author_seq_details 'Ubiquitin-protein ligase E3 Mdm2' _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 125 _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 . _Entity.EC_number E.C.6.3.2. _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13580.56 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes SP Q00987 . MDM2_HUMAN . . . . . . . . . . . . . . 52219 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52219 1 2 . CYS . 52219 1 3 . ASN . 52219 1 4 . THR . 52219 1 5 . ASN . 52219 1 6 . MET . 52219 1 7 . SER . 52219 1 8 . VAL . 52219 1 9 . PRO . 52219 1 10 . THR . 52219 1 11 . ASP . 52219 1 12 . GLY . 52219 1 13 . ALA . 52219 1 14 . VAL . 52219 1 15 . THR . 52219 1 16 . THR . 52219 1 17 . SER . 52219 1 18 . GLN . 52219 1 19 . ILE . 52219 1 20 . PRO . 52219 1 21 . ALA . 52219 1 22 . SER . 52219 1 23 . GLU . 52219 1 24 . GLN . 52219 1 25 . GLU . 52219 1 26 . THR . 52219 1 27 . LEU . 52219 1 28 . VAL . 52219 1 29 . ARG . 52219 1 30 . PRO . 52219 1 31 . LYS . 52219 1 32 . PRO . 52219 1 33 . LEU . 52219 1 34 . LEU . 52219 1 35 . LEU . 52219 1 36 . LYS . 52219 1 37 . LEU . 52219 1 38 . LEU . 52219 1 39 . LYS . 52219 1 40 . SER . 52219 1 41 . VAL . 52219 1 42 . GLY . 52219 1 43 . ALA . 52219 1 44 . GLN . 52219 1 45 . LYS . 52219 1 46 . ASP . 52219 1 47 . THR . 52219 1 48 . TYR . 52219 1 49 . THR . 52219 1 50 . MET . 52219 1 51 . LYS . 52219 1 52 . GLU . 52219 1 53 . VAL . 52219 1 54 . LEU . 52219 1 55 . PHE . 52219 1 56 . TYR . 52219 1 57 . LEU . 52219 1 58 . GLY . 52219 1 59 . GLN . 52219 1 60 . TYR . 52219 1 61 . ILE . 52219 1 62 . MET . 52219 1 63 . THR . 52219 1 64 . LYS . 52219 1 65 . ARG . 52219 1 66 . LEU . 52219 1 67 . TYR . 52219 1 68 . ASP . 52219 1 69 . GLU . 52219 1 70 . LYS . 52219 1 71 . GLN . 52219 1 72 . GLN . 52219 1 73 . HIS . 52219 1 74 . ILE . 52219 1 75 . VAL . 52219 1 76 . TYR . 52219 1 77 . CYS . 52219 1 78 . SER . 52219 1 79 . ASN . 52219 1 80 . ASP . 52219 1 81 . LEU . 52219 1 82 . LEU . 52219 1 83 . GLY . 52219 1 84 . ASP . 52219 1 85 . LEU . 52219 1 86 . PHE . 52219 1 87 . GLY . 52219 1 88 . VAL . 52219 1 89 . PRO . 52219 1 90 . SER . 52219 1 91 . PHE . 52219 1 92 . SER . 52219 1 93 . VAL . 52219 1 94 . LYS . 52219 1 95 . GLU . 52219 1 96 . HIS . 52219 1 97 . ARG . 52219 1 98 . LYS . 52219 1 99 . ILE . 52219 1 100 . TYR . 52219 1 101 . THR . 52219 1 102 . MET . 52219 1 103 . ILE . 52219 1 104 . TYR . 52219 1 105 . ARG . 52219 1 106 . ASN . 52219 1 107 . LEU . 52219 1 108 . VAL . 52219 1 109 . VAL . 52219 1 110 . VAL . 52219 1 111 . ASN . 52219 1 112 . GLN . 52219 1 113 . GLN . 52219 1 114 . GLU . 52219 1 115 . SER . 52219 1 116 . SER . 52219 1 117 . ASP . 52219 1 118 . SER . 52219 1 119 . GLY . 52219 1 120 . THR . 52219 1 121 . SER . 52219 1 122 . VAL . 52219 1 123 . SER . 52219 1 124 . GLU . 52219 1 125 . ASN . 52219 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 52219 1 . CYS 2 2 52219 1 . ASN 3 3 52219 1 . THR 4 4 52219 1 . ASN 5 5 52219 1 . MET 6 6 52219 1 . SER 7 7 52219 1 . VAL 8 8 52219 1 . PRO 9 9 52219 1 . THR 10 10 52219 1 . ASP 11 11 52219 1 . GLY 12 12 52219 1 . ALA 13 13 52219 1 . VAL 14 14 52219 1 . THR 15 15 52219 1 . THR 16 16 52219 1 . SER 17 17 52219 1 . GLN 18 18 52219 1 . ILE 19 19 52219 1 . PRO 20 20 52219 1 . ALA 21 21 52219 1 . SER 22 22 52219 1 . GLU 23 23 52219 1 . GLN 24 24 52219 1 . GLU 25 25 52219 1 . THR 26 26 52219 1 . LEU 27 27 52219 1 . VAL 28 28 52219 1 . ARG 29 29 52219 1 . PRO 30 30 52219 1 . LYS 31 31 52219 1 . PRO 32 32 52219 1 . LEU 33 33 52219 1 . LEU 34 34 52219 1 . LEU 35 35 52219 1 . LYS 36 36 52219 1 . LEU 37 37 52219 1 . LEU 38 38 52219 1 . LYS 39 39 52219 1 . SER 40 40 52219 1 . VAL 41 41 52219 1 . GLY 42 42 52219 1 . ALA 43 43 52219 1 . GLN 44 44 52219 1 . LYS 45 45 52219 1 . ASP 46 46 52219 1 . THR 47 47 52219 1 . TYR 48 48 52219 1 . THR 49 49 52219 1 . MET 50 50 52219 1 . LYS 51 51 52219 1 . GLU 52 52 52219 1 . VAL 53 53 52219 1 . LEU 54 54 52219 1 . PHE 55 55 52219 1 . TYR 56 56 52219 1 . LEU 57 57 52219 1 . GLY 58 58 52219 1 . GLN 59 59 52219 1 . TYR 60 60 52219 1 . ILE 61 61 52219 1 . MET 62 62 52219 1 . THR 63 63 52219 1 . LYS 64 64 52219 1 . ARG 65 65 52219 1 . LEU 66 66 52219 1 . TYR 67 67 52219 1 . ASP 68 68 52219 1 . GLU 69 69 52219 1 . LYS 70 70 52219 1 . GLN 71 71 52219 1 . GLN 72 72 52219 1 . HIS 73 73 52219 1 . ILE 74 74 52219 1 . VAL 75 75 52219 1 . TYR 76 76 52219 1 . CYS 77 77 52219 1 . SER 78 78 52219 1 . ASN 79 79 52219 1 . ASP 80 80 52219 1 . LEU 81 81 52219 1 . LEU 82 82 52219 1 . GLY 83 83 52219 1 . ASP 84 84 52219 1 . LEU 85 85 52219 1 . PHE 86 86 52219 1 . GLY 87 87 52219 1 . VAL 88 88 52219 1 . PRO 89 89 52219 1 . SER 90 90 52219 1 . PHE 91 91 52219 1 . SER 92 92 52219 1 . VAL 93 93 52219 1 . LYS 94 94 52219 1 . GLU 95 95 52219 1 . HIS 96 96 52219 1 . ARG 97 97 52219 1 . LYS 98 98 52219 1 . ILE 99 99 52219 1 . TYR 100 100 52219 1 . THR 101 101 52219 1 . MET 102 102 52219 1 . ILE 103 103 52219 1 . TYR 104 104 52219 1 . ARG 105 105 52219 1 . ASN 106 106 52219 1 . LEU 107 107 52219 1 . VAL 108 108 52219 1 . VAL 109 109 52219 1 . VAL 110 110 52219 1 . ASN 111 111 52219 1 . GLN 112 112 52219 1 . GLN 113 113 52219 1 . GLU 114 114 52219 1 . SER 115 115 52219 1 . SER 116 116 52219 1 . ASP 117 117 52219 1 . SER 118 118 52219 1 . GLY 119 119 52219 1 . THR 120 120 52219 1 . SER 121 121 52219 1 . VAL 122 122 52219 1 . SER 123 123 52219 1 . GLU 124 124 52219 1 . ASN 125 125 52219 1 stop_ save_ save_entity_2 _Entity.Sf_category entity _Entity.Sf_framecode entity_2 _Entity.Entry_ID 52219 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name entity_2 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . . $chem_comp_1 52219 2 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 52219 _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 . . . . . . . . . . . . . 52219 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 52219 _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 C41(DE3) . . plasmid . . pET-20b(+) . . 'C-terminal hexahistidine-tag' 52219 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52219 _Sample.ID 1 _Sample.Name Sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'human Mdm2 (6-125)' _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 'human Mdm2 (6-125)' '[U-98% 15N]' . . 1 $entity_1 . . 75 50 100 uM . . . . 52219 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52219 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52219 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52219 1 5 DMSO 'natural abundance' . . . . . . 1 . . % . . . . 52219 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52219 _Sample.ID 2 _Sample.Name Sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'human Mdm2 (6-125)' _Sample.Aggregate_sample_number 2 _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 'human Mdm2 (6-125)' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 1 . . mM . . . . 52219 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52219 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52219 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52219 2 5 DMSO 'natural abundance' . . . . . . 1 . . % . . . . 52219 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52219 _Sample_condition_list.ID 1 _Sample_condition_list.Name Sample_Condition_1 _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' 50 . mM 52219 1 pH 7.0 . pH 52219 1 pressure 1 . atm 52219 1 temperature 288 . K 52219 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52219 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 'TopSpin 3.5 pl 7' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52219 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52219 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 'Version 2023' _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52219 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52219 _Software.ID 3 _Software.Type . _Software.Name POKY _Software.Version POKYBUILD:20230213 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52219 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52219 _Software.ID 4 _Software.Type . _Software.Name PINE-SPARKY.2 _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment Refinement' . 52219 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52219 _Software.ID 5 _Software.Type . _Software.Name AutoAssign _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52219 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 52219 _Software.ID 6 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52219 6 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 52219 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 800MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 52219 _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 . . . . . . . . . . . . . . . . . 52219 1 2 '2D 1H-13C HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 3 '3D HNCO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 4 '3D HN(CA)CO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 5 '3D HNCA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 6 '3D HN(CO)CA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 7 '3D HNCACB' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 8 '3D CBCA(CO)NH' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 9 '3D HA(CO)NH' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52219 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52219 _Computing_platform.ID 1 _Computing_platform.Name NMRbox _Computing_platform.Reference_ID . _Computing_platform.Site 'University of Wisconsin-Madison' _Computing_platform.Site_reference_ID . _Computing_platform.Details https://nmrbox.nmrhub.org 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 52219 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Chemical_Shift_reference_1 _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 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 52219 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 52219 1 N 15 TSP 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 52219 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 52219 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_Chem_Shift_list_1 _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 3 '3D HNCO' . . . 52219 1 4 '3D HN(CA)CO' . . . 52219 1 5 '3D HNCA' . . . 52219 1 6 '3D HN(CO)CA' . . . 52219 1 7 '3D HNCACB' . . . 52219 1 8 '3D CBCA(CO)NH' . . . 52219 1 9 '3D HA(CO)NH' . . . 52219 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 4 $software_4 . . 52219 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 6 6 MET HA H 1 4.570 0.00 . 1 . . . . . 6 MET HA . 52219 1 2 . 1 . 1 6 6 MET C C 13 174.721 0.00 . 1 . . . . . 6 MET C . 52219 1 3 . 1 . 1 6 6 MET CA C 13 55.931 0.06 . 1 . . . . . 6 MET CA . 52219 1 4 . 1 . 1 6 6 MET CB C 13 30.413 0.10 . 1 . . . . . 6 MET CB . 52219 1 5 . 1 . 1 7 7 SER H H 1 8.412 0.01 . 1 . . . . . 7 SER H . 52219 1 6 . 1 . 1 7 7 SER HA H 1 4.575 0.00 . 1 . . . . . 7 SER HA . 52219 1 7 . 1 . 1 7 7 SER C C 13 175.356 2.30 . 1 . . . . . 7 SER C . 52219 1 8 . 1 . 1 7 7 SER CA C 13 56.006 0.02 . 1 . . . . . 7 SER CA . 52219 1 9 . 1 . 1 7 7 SER CB C 13 33.829 3.52 . 1 . . . . . 7 SER CB . 52219 1 10 . 1 . 1 7 7 SER N N 15 121.182 0.03 . 1 . . . . . 7 SER N . 52219 1 11 . 1 . 1 8 8 VAL H H 1 8.102 0.01 . 1 . . . . . 8 VAL H . 52219 1 12 . 1 . 1 8 8 VAL CA C 13 57.391 0.02 . 1 . . . . . 8 VAL CA . 52219 1 13 . 1 . 1 8 8 VAL CB C 13 30.407 0.00 . 1 . . . . . 8 VAL CB . 52219 1 14 . 1 . 1 8 8 VAL N N 15 125.564 0.02 . 1 . . . . . 8 VAL N . 52219 1 15 . 1 . 1 9 9 PRO HA H 1 4.506 0.00 . 1 . . . . . 9 PRO HA . 52219 1 16 . 1 . 1 9 9 PRO C C 13 176.995 0.01 . 1 . . . . . 9 PRO C . 52219 1 17 . 1 . 1 9 9 PRO CA C 13 63.486 0.03 . 1 . . . . . 9 PRO CA . 52219 1 18 . 1 . 1 9 9 PRO CB C 13 32.236 0.01 . 1 . . . . . 9 PRO CB . 52219 1 19 . 1 . 1 10 10 THR H H 1 8.295 0.00 . 1 . . . . . 10 THR H . 52219 1 20 . 1 . 1 10 10 THR HA H 1 4.326 0.00 . 1 . . . . . 10 THR HA . 52219 1 21 . 1 . 1 10 10 THR C C 13 174.124 0.00 . 1 . . . . . 10 THR C . 52219 1 22 . 1 . 1 10 10 THR CA C 13 61.575 0.02 . 1 . . . . . 10 THR CA . 52219 1 23 . 1 . 1 10 10 THR CB C 13 69.852 0.01 . 1 . . . . . 10 THR CB . 52219 1 24 . 1 . 1 10 10 THR N N 15 113.873 0.01 . 1 . . . . . 10 THR N . 52219 1 25 . 1 . 1 11 11 ASP H H 1 8.284 0.00 . 1 . . . . . 11 ASP H . 52219 1 26 . 1 . 1 11 11 ASP HA H 1 4.540 0.00 . 1 . . . . . 11 ASP HA . 52219 1 27 . 1 . 1 11 11 ASP C C 13 175.972 0.01 . 1 . . . . . 11 ASP C . 52219 1 28 . 1 . 1 11 11 ASP CA C 13 54.343 0.03 . 1 . . . . . 11 ASP CA . 52219 1 29 . 1 . 1 11 11 ASP CB C 13 41.396 0.01 . 1 . . . . . 11 ASP CB . 52219 1 30 . 1 . 1 11 11 ASP N N 15 122.342 0.00 . 1 . . . . . 11 ASP N . 52219 1 31 . 1 . 1 12 12 GLY H H 1 7.178 0.00 . 1 . . . . . 12 GLY H . 52219 1 32 . 1 . 1 12 12 GLY C C 13 170.986 0.00 . 1 . . . . . 12 GLY C . 52219 1 33 . 1 . 1 12 12 GLY CA C 13 44.830 0.01 . 1 . . . . . 12 GLY CA . 52219 1 34 . 1 . 1 12 12 GLY N N 15 108.730 0.01 . 1 . . . . . 12 GLY N . 52219 1 35 . 1 . 1 13 13 ALA H H 1 6.972 0.00 . 1 . . . . . 13 ALA H . 52219 1 36 . 1 . 1 13 13 ALA C C 13 175.729 0.00 . 1 . . . . . 13 ALA C . 52219 1 37 . 1 . 1 13 13 ALA CA C 13 51.462 0.02 . 1 . . . . . 13 ALA CA . 52219 1 38 . 1 . 1 13 13 ALA CB C 13 22.032 0.00 . 1 . . . . . 13 ALA CB . 52219 1 39 . 1 . 1 13 13 ALA N N 15 117.844 0.00 . 1 . . . . . 13 ALA N . 52219 1 40 . 1 . 1 14 14 VAL HA H 1 4.826 0.00 . 1 . . . . . 14 VAL HA . 52219 1 41 . 1 . 1 14 14 VAL C C 13 172.894 0.00 . 1 . . . . . 14 VAL C . 52219 1 42 . 1 . 1 14 14 VAL CA C 13 60.814 0.05 . 1 . . . . . 14 VAL CA . 52219 1 43 . 1 . 1 14 14 VAL CB C 13 35.455 0.01 . 1 . . . . . 14 VAL CB . 52219 1 44 . 1 . 1 15 15 THR H H 1 8.411 0.00 . 1 . . . . . 15 THR H . 52219 1 45 . 1 . 1 15 15 THR HA H 1 4.962 0.00 . 1 . . . . . 15 THR HA . 52219 1 46 . 1 . 1 15 15 THR C C 13 173.431 0.01 . 1 . . . . . 15 THR C . 52219 1 47 . 1 . 1 15 15 THR CA C 13 59.887 0.02 . 1 . . . . . 15 THR CA . 52219 1 48 . 1 . 1 15 15 THR CB C 13 71.832 0.03 . 1 . . . . . 15 THR CB . 52219 1 49 . 1 . 1 15 15 THR N N 15 117.300 0.00 . 1 . . . . . 15 THR N . 52219 1 50 . 1 . 1 16 16 THR H H 1 8.711 0.00 . 1 . . . . . 16 THR H . 52219 1 51 . 1 . 1 16 16 THR HA H 1 4.887 0.00 . 1 . . . . . 16 THR HA . 52219 1 52 . 1 . 1 16 16 THR C C 13 173.796 0.01 . 1 . . . . . 16 THR C . 52219 1 53 . 1 . 1 16 16 THR CA C 13 56.780 0.04 . 1 . . . . . 16 THR CA . 52219 1 54 . 1 . 1 16 16 THR CB C 13 67.921 0.02 . 1 . . . . . 16 THR CB . 52219 1 55 . 1 . 1 16 16 THR N N 15 114.719 0.01 . 1 . . . . . 16 THR N . 52219 1 56 . 1 . 1 17 17 SER H H 1 8.773 0.00 . 1 . . . . . 17 SER H . 52219 1 57 . 1 . 1 17 17 SER HA H 1 4.540 0.00 . 1 . . . . . 17 SER HA . 52219 1 58 . 1 . 1 17 17 SER C C 13 176.045 0.00 . 1 . . . . . 17 SER C . 52219 1 59 . 1 . 1 17 17 SER CA C 13 59.267 0.05 . 1 . . . . . 17 SER CA . 52219 1 60 . 1 . 1 17 17 SER CB C 13 63.270 0.01 . 1 . . . . . 17 SER CB . 52219 1 61 . 1 . 1 17 17 SER N N 15 122.450 0.01 . 1 . . . . . 17 SER N . 52219 1 62 . 1 . 1 18 18 GLN H H 1 9.137 0.00 . 1 . . . . . 18 GLN H . 52219 1 63 . 1 . 1 18 18 GLN HA H 1 4.070 0.00 . 1 . . . . . 18 GLN HA . 52219 1 64 . 1 . 1 18 18 GLN C C 13 174.390 0.01 . 1 . . . . . 18 GLN C . 52219 1 65 . 1 . 1 18 18 GLN CA C 13 57.792 0.01 . 1 . . . . . 18 GLN CA . 52219 1 66 . 1 . 1 18 18 GLN CB C 13 30.105 0.02 . 1 . . . . . 18 GLN CB . 52219 1 67 . 1 . 1 18 18 GLN N N 15 120.705 0.01 . 1 . . . . . 18 GLN N . 52219 1 68 . 1 . 1 19 19 ILE H H 1 6.669 0.00 . 1 . . . . . 19 ILE H . 52219 1 69 . 1 . 1 19 19 ILE C C 13 173.315 0.00 . 1 . . . . . 19 ILE C . 52219 1 70 . 1 . 1 19 19 ILE CA C 13 55.194 0.03 . 1 . . . . . 19 ILE CA . 52219 1 71 . 1 . 1 19 19 ILE CB C 13 40.586 0.00 . 1 . . . . . 19 ILE CB . 52219 1 72 . 1 . 1 19 19 ILE N N 15 117.943 0.01 . 1 . . . . . 19 ILE N . 52219 1 73 . 1 . 1 20 20 PRO HA H 1 4.349 0.00 . 1 . . . . . 20 PRO HA . 52219 1 74 . 1 . 1 20 20 PRO C C 13 178.154 0.01 . 1 . . . . . 20 PRO C . 52219 1 75 . 1 . 1 20 20 PRO CA C 13 63.847 0.04 . 1 . . . . . 20 PRO CA . 52219 1 76 . 1 . 1 20 20 PRO CB C 13 32.569 0.02 . 1 . . . . . 20 PRO CB . 52219 1 77 . 1 . 1 21 21 ALA H H 1 9.031 0.00 . 1 . . . . . 21 ALA H . 52219 1 78 . 1 . 1 21 21 ALA HA H 1 4.021 0.00 . 1 . . . . . 21 ALA HA . 52219 1 79 . 1 . 1 21 21 ALA C C 13 181.159 0.01 . 1 . . . . . 21 ALA C . 52219 1 80 . 1 . 1 21 21 ALA CA C 13 56.348 0.01 . 1 . . . . . 21 ALA CA . 52219 1 81 . 1 . 1 21 21 ALA CB C 13 18.169 0.02 . 1 . . . . . 21 ALA CB . 52219 1 82 . 1 . 1 21 21 ALA N N 15 129.157 0.00 . 1 . . . . . 21 ALA N . 52219 1 83 . 1 . 1 22 22 SER H H 1 8.947 0.00 . 1 . . . . . 22 SER H . 52219 1 84 . 1 . 1 22 22 SER C C 13 179.405 1.75 . 1 . . . . . 22 SER C . 52219 1 85 . 1 . 1 22 22 SER CA C 13 61.214 0.05 . 1 . . . . . 22 SER CA . 52219 1 86 . 1 . 1 22 22 SER CB C 13 61.638 0.00 . 1 . . . . . 22 SER CB . 52219 1 87 . 1 . 1 22 22 SER N N 15 111.672 0.01 . 1 . . . . . 22 SER N . 52219 1 88 . 1 . 1 23 23 GLU H H 1 7.037 0.00 . 1 . . . . . 23 GLU H . 52219 1 89 . 1 . 1 23 23 GLU HA H 1 4.112 0.00 . 1 . . . . . 23 GLU HA . 52219 1 90 . 1 . 1 23 23 GLU C C 13 179.311 0.00 . 1 . . . . . 23 GLU C . 52219 1 91 . 1 . 1 23 23 GLU CA C 13 58.827 0.02 . 1 . . . . . 23 GLU CA . 52219 1 92 . 1 . 1 23 23 GLU CB C 13 29.838 0.02 . 1 . . . . . 23 GLU CB . 52219 1 93 . 1 . 1 23 23 GLU N N 15 122.772 0.00 . 1 . . . . . 23 GLU N . 52219 1 94 . 1 . 1 24 24 GLN H H 1 7.500 0.00 . 1 . . . . . 24 GLN H . 52219 1 95 . 1 . 1 24 24 GLN HA H 1 4.546 0.00 . 1 . . . . . 24 GLN HA . 52219 1 96 . 1 . 1 24 24 GLN C C 13 175.261 0.01 . 1 . . . . . 24 GLN C . 52219 1 97 . 1 . 1 24 24 GLN CA C 13 58.150 0.03 . 1 . . . . . 24 GLN CA . 52219 1 98 . 1 . 1 24 24 GLN CB C 13 29.260 0.01 . 1 . . . . . 24 GLN CB . 52219 1 99 . 1 . 1 24 24 GLN N N 15 117.842 0.01 . 1 . . . . . 24 GLN N . 52219 1 100 . 1 . 1 25 25 GLU H H 1 7.269 0.00 . 1 . . . . . 25 GLU H . 52219 1 101 . 1 . 1 25 25 GLU HA H 1 4.511 0.00 . 1 . . . . . 25 GLU HA . 52219 1 102 . 1 . 1 25 25 GLU C C 13 175.767 0.01 . 1 . . . . . 25 GLU C . 52219 1 103 . 1 . 1 25 25 GLU CA C 13 55.097 0.02 . 1 . . . . . 25 GLU CA . 52219 1 104 . 1 . 1 25 25 GLU CB C 13 29.839 0.02 . 1 . . . . . 25 GLU CB . 52219 1 105 . 1 . 1 25 25 GLU N N 15 114.792 0.01 . 1 . . . . . 25 GLU N . 52219 1 106 . 1 . 1 26 26 THR H H 1 7.292 0.00 . 1 . . . . . 26 THR H . 52219 1 107 . 1 . 1 26 26 THR HA H 1 3.920 0.00 . 1 . . . . . 26 THR HA . 52219 1 108 . 1 . 1 26 26 THR C C 13 173.112 0.00 . 1 . . . . . 26 THR C . 52219 1 109 . 1 . 1 26 26 THR CA C 13 65.195 0.05 . 1 . . . . . 26 THR CA . 52219 1 110 . 1 . 1 26 26 THR CB C 13 70.356 0.02 . 1 . . . . . 26 THR CB . 52219 1 111 . 1 . 1 26 26 THR N N 15 116.147 0.01 . 1 . . . . . 26 THR N . 52219 1 112 . 1 . 1 27 27 LEU H H 1 8.555 0.00 . 1 . . . . . 27 LEU H . 52219 1 113 . 1 . 1 27 27 LEU HA H 1 4.870 0.00 . 1 . . . . . 27 LEU HA . 52219 1 114 . 1 . 1 27 27 LEU C C 13 176.880 0.01 . 1 . . . . . 27 LEU C . 52219 1 115 . 1 . 1 27 27 LEU CA C 13 54.830 0.02 . 1 . . . . . 27 LEU CA . 52219 1 116 . 1 . 1 27 27 LEU CB C 13 43.194 0.03 . 1 . . . . . 27 LEU CB . 52219 1 117 . 1 . 1 27 27 LEU N N 15 128.580 0.01 . 1 . . . . . 27 LEU N . 52219 1 118 . 1 . 1 28 28 VAL H H 1 9.791 0.00 . 1 . . . . . 28 VAL H . 52219 1 119 . 1 . 1 28 28 VAL HA H 1 5.230 0.00 . 1 . . . . . 28 VAL HA . 52219 1 120 . 1 . 1 28 28 VAL C C 13 173.882 0.01 . 1 . . . . . 28 VAL C . 52219 1 121 . 1 . 1 28 28 VAL CA C 13 59.409 0.03 . 1 . . . . . 28 VAL CA . 52219 1 122 . 1 . 1 28 28 VAL CB C 13 37.212 0.01 . 1 . . . . . 28 VAL CB . 52219 1 123 . 1 . 1 28 28 VAL N N 15 117.594 0.01 . 1 . . . . . 28 VAL N . 52219 1 124 . 1 . 1 29 29 ARG H H 1 9.297 0.00 . 1 . . . . . 29 ARG H . 52219 1 125 . 1 . 1 29 29 ARG C C 13 175.024 0.00 . 1 . . . . . 29 ARG C . 52219 1 126 . 1 . 1 29 29 ARG CA C 13 52.515 0.04 . 1 . . . . . 29 ARG CA . 52219 1 127 . 1 . 1 29 29 ARG CB C 13 32.411 0.00 . 1 . . . . . 29 ARG CB . 52219 1 128 . 1 . 1 29 29 ARG N N 15 121.246 0.01 . 1 . . . . . 29 ARG N . 52219 1 129 . 1 . 1 30 30 PRO HA H 1 4.446 0.00 . 1 . . . . . 30 PRO HA . 52219 1 130 . 1 . 1 30 30 PRO CA C 13 63.161 0.02 . 1 . . . . . 30 PRO CA . 52219 1 131 . 1 . 1 30 30 PRO CB C 13 32.700 0.02 . 1 . . . . . 30 PRO CB . 52219 1 132 . 1 . 1 31 31 LYS H H 1 8.251 0.00 . 1 . . . . . 31 LYS H . 52219 1 133 . 1 . 1 31 31 LYS CA C 13 56.900 0.02 . 1 . . . . . 31 LYS CA . 52219 1 134 . 1 . 1 31 31 LYS CB C 13 30.483 0.00 . 1 . . . . . 31 LYS CB . 52219 1 135 . 1 . 1 31 31 LYS N N 15 123.866 0.01 . 1 . . . . . 31 LYS N . 52219 1 136 . 1 . 1 32 32 PRO HA H 1 4.080 0.00 . 1 . . . . . 32 PRO HA . 52219 1 137 . 1 . 1 32 32 PRO C C 13 179.022 0.00 . 1 . . . . . 32 PRO C . 52219 1 138 . 1 . 1 32 32 PRO CA C 13 67.527 0.02 . 1 . . . . . 32 PRO CA . 52219 1 139 . 1 . 1 32 32 PRO CB C 13 32.668 0.04 . 1 . . . . . 32 PRO CB . 52219 1 140 . 1 . 1 33 33 LEU H H 1 8.975 0.00 . 1 . . . . . 33 LEU H . 52219 1 141 . 1 . 1 33 33 LEU HA H 1 4.563 0.00 . 1 . . . . . 33 LEU HA . 52219 1 142 . 1 . 1 33 33 LEU C C 13 178.415 0.00 . 1 . . . . . 33 LEU C . 52219 1 143 . 1 . 1 33 33 LEU CA C 13 58.233 0.04 . 1 . . . . . 33 LEU CA . 52219 1 144 . 1 . 1 33 33 LEU CB C 13 41.431 0.02 . 1 . . . . . 33 LEU CB . 52219 1 145 . 1 . 1 33 33 LEU N N 15 118.576 0.01 . 1 . . . . . 33 LEU N . 52219 1 146 . 1 . 1 34 34 LEU H H 1 7.410 0.01 . 1 . . . . . 34 LEU H . 52219 1 147 . 1 . 1 34 34 LEU HA H 1 4.032 0.00 . 1 . . . . . 34 LEU HA . 52219 1 148 . 1 . 1 34 34 LEU C C 13 177.916 0.00 . 1 . . . . . 34 LEU C . 52219 1 149 . 1 . 1 34 34 LEU CA C 13 56.918 0.04 . 1 . . . . . 34 LEU CA . 52219 1 150 . 1 . 1 34 34 LEU CB C 13 40.744 0.02 . 1 . . . . . 34 LEU CB . 52219 1 151 . 1 . 1 34 34 LEU N N 15 118.094 0.01 . 1 . . . . . 34 LEU N . 52219 1 152 . 1 . 1 35 35 LEU H H 1 8.660 0.00 . 1 . . . . . 35 LEU H . 52219 1 153 . 1 . 1 35 35 LEU HA H 1 3.793 0.00 . 1 . . . . . 35 LEU HA . 52219 1 154 . 1 . 1 35 35 LEU C C 13 177.649 0.01 . 1 . . . . . 35 LEU C . 52219 1 155 . 1 . 1 35 35 LEU CA C 13 58.149 0.04 . 1 . . . . . 35 LEU CA . 52219 1 156 . 1 . 1 35 35 LEU CB C 13 41.477 0.01 . 1 . . . . . 35 LEU CB . 52219 1 157 . 1 . 1 35 35 LEU N N 15 119.940 0.01 . 1 . . . . . 35 LEU N . 52219 1 158 . 1 . 1 36 36 LYS H H 1 7.929 0.00 . 1 . . . . . 36 LYS H . 52219 1 159 . 1 . 1 36 36 LYS HA H 1 3.837 0.00 . 1 . . . . . 36 LYS HA . 52219 1 160 . 1 . 1 36 36 LYS C C 13 179.355 0.01 . 1 . . . . . 36 LYS C . 52219 1 161 . 1 . 1 36 36 LYS CA C 13 59.752 0.04 . 1 . . . . . 36 LYS CA . 52219 1 162 . 1 . 1 36 36 LYS CB C 13 32.210 0.02 . 1 . . . . . 36 LYS CB . 52219 1 163 . 1 . 1 36 36 LYS N N 15 118.035 0.01 . 1 . . . . . 36 LYS N . 52219 1 164 . 1 . 1 37 37 LEU H H 1 7.338 0.00 . 1 . . . . . 37 LEU H . 52219 1 165 . 1 . 1 37 37 LEU HA H 1 3.791 0.00 . 1 . . . . . 37 LEU HA . 52219 1 166 . 1 . 1 37 37 LEU C C 13 180.418 0.00 . 1 . . . . . 37 LEU C . 52219 1 167 . 1 . 1 37 37 LEU CA C 13 59.506 0.06 . 1 . . . . . 37 LEU CA . 52219 1 168 . 1 . 1 37 37 LEU CB C 13 41.168 0.02 . 1 . . . . . 37 LEU CB . 52219 1 169 . 1 . 1 37 37 LEU N N 15 120.763 0.01 . 1 . . . . . 37 LEU N . 52219 1 170 . 1 . 1 38 38 LEU H H 1 8.272 0.00 . 1 . . . . . 38 LEU H . 52219 1 171 . 1 . 1 38 38 LEU HA H 1 3.590 0.00 . 1 . . . . . 38 LEU HA . 52219 1 172 . 1 . 1 38 38 LEU C C 13 179.186 0.00 . 1 . . . . . 38 LEU C . 52219 1 173 . 1 . 1 38 38 LEU CA C 13 58.118 0.05 . 1 . . . . . 38 LEU CA . 52219 1 174 . 1 . 1 38 38 LEU CB C 13 39.483 0.00 . 1 . . . . . 38 LEU CB . 52219 1 175 . 1 . 1 38 38 LEU N N 15 120.584 0.01 . 1 . . . . . 38 LEU N . 52219 1 176 . 1 . 1 39 39 LYS H H 1 8.797 0.00 . 1 . . . . . 39 LYS H . 52219 1 177 . 1 . 1 39 39 LYS HA H 1 4.262 0.00 . 1 . . . . . 39 LYS HA . 52219 1 178 . 1 . 1 39 39 LYS C C 13 180.353 0.00 . 1 . . . . . 39 LYS C . 52219 1 179 . 1 . 1 39 39 LYS CA C 13 59.394 0.03 . 1 . . . . . 39 LYS CA . 52219 1 180 . 1 . 1 39 39 LYS CB C 13 32.109 0.02 . 1 . . . . . 39 LYS CB . 52219 1 181 . 1 . 1 39 39 LYS N N 15 117.988 0.01 . 1 . . . . . 39 LYS N . 52219 1 182 . 1 . 1 40 40 SER H H 1 7.881 0.00 . 1 . . . . . 40 SER H . 52219 1 183 . 1 . 1 40 40 SER HA H 1 4.404 0.00 . 1 . . . . . 40 SER HA . 52219 1 184 . 1 . 1 40 40 SER C C 13 175.284 0.00 . 1 . . . . . 40 SER C . 52219 1 185 . 1 . 1 40 40 SER CA C 13 61.614 0.03 . 1 . . . . . 40 SER CA . 52219 1 186 . 1 . 1 40 40 SER CB C 13 62.945 0.01 . 1 . . . . . 40 SER CB . 52219 1 187 . 1 . 1 40 40 SER N N 15 116.955 0.01 . 1 . . . . . 40 SER N . 52219 1 188 . 1 . 1 41 41 VAL H H 1 7.272 0.00 . 1 . . . . . 41 VAL H . 52219 1 189 . 1 . 1 41 41 VAL HA H 1 4.775 0.00 . 1 . . . . . 41 VAL HA . 52219 1 190 . 1 . 1 41 41 VAL C C 13 175.659 0.00 . 1 . . . . . 41 VAL C . 52219 1 191 . 1 . 1 41 41 VAL CA C 13 60.618 0.03 . 1 . . . . . 41 VAL CA . 52219 1 192 . 1 . 1 41 41 VAL CB C 13 30.900 0.03 . 1 . . . . . 41 VAL CB . 52219 1 193 . 1 . 1 41 41 VAL N N 15 113.016 0.01 . 1 . . . . . 41 VAL N . 52219 1 194 . 1 . 1 42 42 GLY H H 1 7.470 0.00 . 1 . . . . . 42 GLY H . 52219 1 195 . 1 . 1 42 42 GLY HA2 H 1 4.483 0.00 . 1 . . . . . 42 GLY HA2 . 52219 1 196 . 1 . 1 42 42 GLY HA3 H 1 3.697 0.00 . 1 . . . . . 42 GLY HA3 . 52219 1 197 . 1 . 1 42 42 GLY C C 13 174.526 0.01 . 1 . . . . . 42 GLY C . 52219 1 198 . 1 . 1 42 42 GLY CA C 13 45.538 0.02 . 1 . . . . . 42 GLY CA . 52219 1 199 . 1 . 1 42 42 GLY N N 15 105.999 0.01 . 1 . . . . . 42 GLY N . 52219 1 200 . 1 . 1 43 43 ALA H H 1 7.380 0.00 . 1 . . . . . 43 ALA H . 52219 1 201 . 1 . 1 43 43 ALA HA H 1 3.997 0.00 . 1 . . . . . 43 ALA HA . 52219 1 202 . 1 . 1 43 43 ALA C C 13 178.211 0.00 . 1 . . . . . 43 ALA C . 52219 1 203 . 1 . 1 43 43 ALA CA C 13 53.395 0.01 . 1 . . . . . 43 ALA CA . 52219 1 204 . 1 . 1 43 43 ALA CB C 13 18.272 0.02 . 1 . . . . . 43 ALA CB . 52219 1 205 . 1 . 1 43 43 ALA N N 15 125.102 0.01 . 1 . . . . . 43 ALA N . 52219 1 206 . 1 . 1 44 44 GLN H H 1 8.807 0.00 . 1 . . . . . 44 GLN H . 52219 1 207 . 1 . 1 44 44 GLN HA H 1 4.471 0.00 . 1 . . . . . 44 GLN HA . 52219 1 208 . 1 . 1 44 44 GLN C C 13 175.870 0.00 . 1 . . . . . 44 GLN C . 52219 1 209 . 1 . 1 44 44 GLN CA C 13 55.708 0.01 . 1 . . . . . 44 GLN CA . 52219 1 210 . 1 . 1 44 44 GLN CB C 13 31.358 0.00 . 1 . . . . . 44 GLN CB . 52219 1 211 . 1 . 1 44 44 GLN N N 15 117.770 0.00 . 1 . . . . . 44 GLN N . 52219 1 212 . 1 . 1 45 45 LYS H H 1 7.692 0.00 . 1 . . . . . 45 LYS H . 52219 1 213 . 1 . 1 45 45 LYS N N 15 121.771 0.00 . 1 . . . . . 45 LYS N . 52219 1 214 . 1 . 1 46 46 ASP HA H 1 4.877 0.00 . 1 . . . . . 46 ASP HA . 52219 1 215 . 1 . 1 46 46 ASP C C 13 175.805 0.01 . 1 . . . . . 46 ASP C . 52219 1 216 . 1 . 1 46 46 ASP CA C 13 54.973 0.01 . 1 . . . . . 46 ASP CA . 52219 1 217 . 1 . 1 46 46 ASP CB C 13 42.247 0.00 . 1 . . . . . 46 ASP CB . 52219 1 218 . 1 . 1 47 47 THR H H 1 6.998 0.00 . 1 . . . . . 47 THR H . 52219 1 219 . 1 . 1 47 47 THR HA H 1 5.023 0.00 . 1 . . . . . 47 THR HA . 52219 1 220 . 1 . 1 47 47 THR C C 13 172.228 0.00 . 1 . . . . . 47 THR C . 52219 1 221 . 1 . 1 47 47 THR CA C 13 60.666 0.03 . 1 . . . . . 47 THR CA . 52219 1 222 . 1 . 1 47 47 THR CB C 13 71.737 0.01 . 1 . . . . . 47 THR CB . 52219 1 223 . 1 . 1 47 47 THR N N 15 111.403 0.01 . 1 . . . . . 47 THR N . 52219 1 224 . 1 . 1 48 48 TYR H H 1 8.736 0.00 . 1 . . . . . 48 TYR H . 52219 1 225 . 1 . 1 48 48 TYR HA H 1 4.812 0.00 . 1 . . . . . 48 TYR HA . 52219 1 226 . 1 . 1 48 48 TYR C C 13 175.957 0.00 . 1 . . . . . 48 TYR C . 52219 1 227 . 1 . 1 48 48 TYR CA C 13 57.300 0.01 . 1 . . . . . 48 TYR CA . 52219 1 228 . 1 . 1 48 48 TYR CB C 13 45.954 0.02 . 1 . . . . . 48 TYR CB . 52219 1 229 . 1 . 1 48 48 TYR N N 15 119.884 0.00 . 1 . . . . . 48 TYR N . 52219 1 230 . 1 . 1 49 49 THR H H 1 8.847 0.00 . 1 . . . . . 49 THR H . 52219 1 231 . 1 . 1 49 49 THR HA H 1 5.418 0.00 . 1 . . . . . 49 THR HA . 52219 1 232 . 1 . 1 49 49 THR C C 13 178.929 0.01 . 1 . . . . . 49 THR C . 52219 1 233 . 1 . 1 49 49 THR CA C 13 61.494 0.02 . 1 . . . . . 49 THR CA . 52219 1 234 . 1 . 1 49 49 THR CB C 13 71.508 0.01 . 1 . . . . . 49 THR CB . 52219 1 235 . 1 . 1 49 49 THR N N 15 110.710 0.01 . 1 . . . . . 49 THR N . 52219 1 236 . 1 . 1 50 50 MET H H 1 8.059 0.00 . 1 . . . . . 50 MET H . 52219 1 237 . 1 . 1 50 50 MET HA H 1 4.303 0.00 . 1 . . . . . 50 MET HA . 52219 1 238 . 1 . 1 50 50 MET C C 13 178.361 0.01 . 1 . . . . . 50 MET C . 52219 1 239 . 1 . 1 50 50 MET CA C 13 58.055 0.03 . 1 . . . . . 50 MET CA . 52219 1 240 . 1 . 1 50 50 MET CB C 13 30.412 0.02 . 1 . . . . . 50 MET CB . 52219 1 241 . 1 . 1 50 50 MET N N 15 122.381 0.01 . 1 . . . . . 50 MET N . 52219 1 242 . 1 . 1 51 51 LYS H H 1 8.586 0.00 . 1 . . . . . 51 LYS H . 52219 1 243 . 1 . 1 51 51 LYS C C 13 178.830 0.01 . 1 . . . . . 51 LYS C . 52219 1 244 . 1 . 1 51 51 LYS CA C 13 59.525 0.04 . 1 . . . . . 51 LYS CA . 52219 1 245 . 1 . 1 51 51 LYS CB C 13 32.192 0.01 . 1 . . . . . 51 LYS CB . 52219 1 246 . 1 . 1 51 51 LYS N N 15 114.399 0.01 . 1 . . . . . 51 LYS N . 52219 1 247 . 1 . 1 52 52 GLU H H 1 7.692 0.00 . 1 . . . . . 52 GLU H . 52219 1 248 . 1 . 1 52 52 GLU HA H 1 4.766 0.00 . 1 . . . . . 52 GLU HA . 52219 1 249 . 1 . 1 52 52 GLU C C 13 178.376 0.01 . 1 . . . . . 52 GLU C . 52219 1 250 . 1 . 1 52 52 GLU CA C 13 58.865 0.02 . 1 . . . . . 52 GLU CA . 52219 1 251 . 1 . 1 52 52 GLU CB C 13 32.184 0.00 . 1 . . . . . 52 GLU CB . 52219 1 252 . 1 . 1 52 52 GLU N N 15 121.771 0.01 . 1 . . . . . 52 GLU N . 52219 1 253 . 1 . 1 53 53 VAL H H 1 7.941 0.00 . 1 . . . . . 53 VAL H . 52219 1 254 . 1 . 1 53 53 VAL C C 13 177.770 0.00 . 1 . . . . . 53 VAL C . 52219 1 255 . 1 . 1 53 53 VAL N N 15 120.243 0.01 . 1 . . . . . 53 VAL N . 52219 1 256 . 1 . 1 54 54 LEU HA H 1 3.761 0.00 . 1 . . . . . 54 LEU HA . 52219 1 257 . 1 . 1 54 54 LEU C C 13 178.505 0.00 . 1 . . . . . 54 LEU C . 52219 1 258 . 1 . 1 54 54 LEU CA C 13 55.126 0.01 . 1 . . . . . 54 LEU CA . 52219 1 259 . 1 . 1 54 54 LEU CB C 13 39.080 0.00 . 1 . . . . . 54 LEU CB . 52219 1 260 . 1 . 1 55 55 PHE H H 1 7.205 0.00 . 1 . . . . . 55 PHE H . 52219 1 261 . 1 . 1 55 55 PHE HA H 1 3.926 0.00 . 1 . . . . . 55 PHE HA . 52219 1 262 . 1 . 1 55 55 PHE C C 13 176.451 0.00 . 1 . . . . . 55 PHE C . 52219 1 263 . 1 . 1 55 55 PHE CA C 13 61.748 0.01 . 1 . . . . . 55 PHE CA . 52219 1 264 . 1 . 1 55 55 PHE CB C 13 38.753 0.05 . 1 . . . . . 55 PHE CB . 52219 1 265 . 1 . 1 55 55 PHE N N 15 120.358 0.01 . 1 . . . . . 55 PHE N . 52219 1 266 . 1 . 1 56 56 TYR H H 1 8.071 0.00 . 1 . . . . . 56 TYR H . 52219 1 267 . 1 . 1 56 56 TYR HA H 1 3.907 0.00 . 1 . . . . . 56 TYR HA . 52219 1 268 . 1 . 1 56 56 TYR C C 13 178.777 0.01 . 1 . . . . . 56 TYR C . 52219 1 269 . 1 . 1 56 56 TYR CA C 13 63.027 0.02 . 1 . . . . . 56 TYR CA . 52219 1 270 . 1 . 1 56 56 TYR CB C 13 39.083 0.02 . 1 . . . . . 56 TYR CB . 52219 1 271 . 1 . 1 56 56 TYR N N 15 118.259 0.02 . 1 . . . . . 56 TYR N . 52219 1 272 . 1 . 1 57 57 LEU H H 1 8.593 0.00 . 1 . . . . . 57 LEU H . 52219 1 273 . 1 . 1 57 57 LEU C C 13 178.792 0.01 . 1 . . . . . 57 LEU C . 52219 1 274 . 1 . 1 57 57 LEU CA C 13 57.983 0.05 . 1 . . . . . 57 LEU CA . 52219 1 275 . 1 . 1 57 57 LEU CB C 13 42.662 0.01 . 1 . . . . . 57 LEU CB . 52219 1 276 . 1 . 1 57 57 LEU N N 15 119.282 0.01 . 1 . . . . . 57 LEU N . 52219 1 277 . 1 . 1 58 58 GLY H H 1 8.479 0.00 . 1 . . . . . 58 GLY H . 52219 1 278 . 1 . 1 58 58 GLY HA2 H 1 2.631 0.00 . 1 . . . . . 58 GLY HA2 . 52219 1 279 . 1 . 1 58 58 GLY HA3 H 1 3.559 0.00 . 1 . . . . . 58 GLY HA3 . 52219 1 280 . 1 . 1 58 58 GLY C C 13 175.558 0.00 . 1 . . . . . 58 GLY C . 52219 1 281 . 1 . 1 58 58 GLY CA C 13 47.267 0.02 . 1 . . . . . 58 GLY CA . 52219 1 282 . 1 . 1 58 58 GLY N N 15 108.255 0.01 . 1 . . . . . 58 GLY N . 52219 1 283 . 1 . 1 59 59 GLN H H 1 8.128 0.00 . 1 . . . . . 59 GLN H . 52219 1 284 . 1 . 1 59 59 GLN HA H 1 3.889 0.00 . 1 . . . . . 59 GLN HA . 52219 1 285 . 1 . 1 59 59 GLN C C 13 179.267 0.00 . 1 . . . . . 59 GLN C . 52219 1 286 . 1 . 1 59 59 GLN CA C 13 58.407 0.02 . 1 . . . . . 59 GLN CA . 52219 1 287 . 1 . 1 59 59 GLN CB C 13 28.288 0.01 . 1 . . . . . 59 GLN CB . 52219 1 288 . 1 . 1 59 59 GLN N N 15 120.384 0.02 . 1 . . . . . 59 GLN N . 52219 1 289 . 1 . 1 60 60 TYR H H 1 8.689 0.00 . 1 . . . . . 60 TYR H . 52219 1 290 . 1 . 1 60 60 TYR HA H 1 3.791 0.00 . 1 . . . . . 60 TYR HA . 52219 1 291 . 1 . 1 60 60 TYR C C 13 176.076 0.01 . 1 . . . . . 60 TYR C . 52219 1 292 . 1 . 1 60 60 TYR CA C 13 62.620 0.03 . 1 . . . . . 60 TYR CA . 52219 1 293 . 1 . 1 60 60 TYR CB C 13 38.215 0.00 . 1 . . . . . 60 TYR CB . 52219 1 294 . 1 . 1 60 60 TYR N N 15 123.693 0.01 . 1 . . . . . 60 TYR N . 52219 1 295 . 1 . 1 61 61 ILE H H 1 8.291 0.00 . 1 . . . . . 61 ILE H . 52219 1 296 . 1 . 1 61 61 ILE HA H 1 3.195 0.00 . 1 . . . . . 61 ILE HA . 52219 1 297 . 1 . 1 61 61 ILE C C 13 177.914 0.01 . 1 . . . . . 61 ILE C . 52219 1 298 . 1 . 1 61 61 ILE CA C 13 66.098 0.02 . 1 . . . . . 61 ILE CA . 52219 1 299 . 1 . 1 61 61 ILE CB C 13 38.353 0.02 . 1 . . . . . 61 ILE CB . 52219 1 300 . 1 . 1 61 61 ILE N N 15 119.429 0.01 . 1 . . . . . 61 ILE N . 52219 1 301 . 1 . 1 62 62 MET H H 1 7.765 0.00 . 1 . . . . . 62 MET H . 52219 1 302 . 1 . 1 62 62 MET HA H 1 4.354 0.00 . 1 . . . . . 62 MET HA . 52219 1 303 . 1 . 1 62 62 MET C C 13 180.013 0.01 . 1 . . . . . 62 MET C . 52219 1 304 . 1 . 1 62 62 MET CA C 13 58.037 0.04 . 1 . . . . . 62 MET CA . 52219 1 305 . 1 . 1 62 62 MET CB C 13 31.643 0.00 . 1 . . . . . 62 MET CB . 52219 1 306 . 1 . 1 62 62 MET N N 15 115.585 0.01 . 1 . . . . . 62 MET N . 52219 1 307 . 1 . 1 63 63 THR H H 1 8.624 0.00 . 1 . . . . . 63 THR H . 52219 1 308 . 1 . 1 63 63 THR HA H 1 3.965 0.00 . 1 . . . . . 63 THR HA . 52219 1 309 . 1 . 1 63 63 THR C C 13 176.378 0.01 . 1 . . . . . 63 THR C . 52219 1 310 . 1 . 1 63 63 THR CA C 13 66.337 0.04 . 1 . . . . . 63 THR CA . 52219 1 311 . 1 . 1 63 63 THR CB C 13 69.146 0.02 . 1 . . . . . 63 THR CB . 52219 1 312 . 1 . 1 63 63 THR N N 15 117.114 0.01 . 1 . . . . . 63 THR N . 52219 1 313 . 1 . 1 64 64 LYS H H 1 7.825 0.00 . 1 . . . . . 64 LYS H . 52219 1 314 . 1 . 1 64 64 LYS HA H 1 4.064 0.00 . 1 . . . . . 64 LYS HA . 52219 1 315 . 1 . 1 64 64 LYS C C 13 174.755 0.00 . 1 . . . . . 64 LYS C . 52219 1 316 . 1 . 1 64 64 LYS CA C 13 55.394 0.04 . 1 . . . . . 64 LYS CA . 52219 1 317 . 1 . 1 64 64 LYS CB C 13 31.071 0.01 . 1 . . . . . 64 LYS CB . 52219 1 318 . 1 . 1 64 64 LYS N N 15 118.545 0.01 . 1 . . . . . 64 LYS N . 52219 1 319 . 1 . 1 65 65 ARG H H 1 7.610 0.00 . 1 . . . . . 65 ARG H . 52219 1 320 . 1 . 1 65 65 ARG HA H 1 3.873 0.00 . 1 . . . . . 65 ARG HA . 52219 1 321 . 1 . 1 65 65 ARG C C 13 176.234 0.00 . 1 . . . . . 65 ARG C . 52219 1 322 . 1 . 1 65 65 ARG CA C 13 56.847 0.04 . 1 . . . . . 65 ARG CA . 52219 1 323 . 1 . 1 65 65 ARG CB C 13 26.311 0.01 . 1 . . . . . 65 ARG CB . 52219 1 324 . 1 . 1 65 65 ARG N N 15 115.465 0.01 . 1 . . . . . 65 ARG N . 52219 1 325 . 1 . 1 66 66 LEU H H 1 7.665 0.00 . 1 . . . . . 66 LEU H . 52219 1 326 . 1 . 1 66 66 LEU HA H 1 4.452 0.00 . 1 . . . . . 66 LEU HA . 52219 1 327 . 1 . 1 66 66 LEU C C 13 175.445 0.00 . 1 . . . . . 66 LEU C . 52219 1 328 . 1 . 1 66 66 LEU CA C 13 54.817 0.01 . 1 . . . . . 66 LEU CA . 52219 1 329 . 1 . 1 66 66 LEU CB C 13 41.935 0.02 . 1 . . . . . 66 LEU CB . 52219 1 330 . 1 . 1 66 66 LEU N N 15 115.328 0.01 . 1 . . . . . 66 LEU N . 52219 1 331 . 1 . 1 67 67 TYR H H 1 7.227 0.00 . 1 . . . . . 67 TYR H . 52219 1 332 . 1 . 1 67 67 TYR HA H 1 4.917 0.00 . 1 . . . . . 67 TYR HA . 52219 1 333 . 1 . 1 67 67 TYR C C 13 173.871 0.01 . 1 . . . . . 67 TYR C . 52219 1 334 . 1 . 1 67 67 TYR CA C 13 55.400 0.04 . 1 . . . . . 67 TYR CA . 52219 1 335 . 1 . 1 67 67 TYR CB C 13 41.075 0.01 . 1 . . . . . 67 TYR CB . 52219 1 336 . 1 . 1 67 67 TYR N N 15 116.389 0.01 . 1 . . . . . 67 TYR N . 52219 1 337 . 1 . 1 68 68 ASP H H 1 8.550 0.00 . 1 . . . . . 68 ASP H . 52219 1 338 . 1 . 1 68 68 ASP HA H 1 4.429 0.00 . 1 . . . . . 68 ASP HA . 52219 1 339 . 1 . 1 68 68 ASP C C 13 175.914 0.01 . 1 . . . . . 68 ASP C . 52219 1 340 . 1 . 1 68 68 ASP CA C 13 53.265 0.02 . 1 . . . . . 68 ASP CA . 52219 1 341 . 1 . 1 68 68 ASP CB C 13 42.466 0.01 . 1 . . . . . 68 ASP CB . 52219 1 342 . 1 . 1 68 68 ASP N N 15 125.772 0.01 . 1 . . . . . 68 ASP N . 52219 1 343 . 1 . 1 69 69 GLU H H 1 8.551 0.00 . 1 . . . . . 69 GLU H . 52219 1 344 . 1 . 1 69 69 GLU HA H 1 3.794 0.00 . 1 . . . . . 69 GLU HA . 52219 1 345 . 1 . 1 69 69 GLU C C 13 176.939 0.01 . 1 . . . . . 69 GLU C . 52219 1 346 . 1 . 1 69 69 GLU CA C 13 58.256 0.05 . 1 . . . . . 69 GLU CA . 52219 1 347 . 1 . 1 69 69 GLU CB C 13 29.560 0.01 . 1 . . . . . 69 GLU CB . 52219 1 348 . 1 . 1 69 69 GLU N N 15 124.288 0.01 . 1 . . . . . 69 GLU N . 52219 1 349 . 1 . 1 70 70 LYS H H 1 8.240 0.00 . 1 . . . . . 70 LYS H . 52219 1 350 . 1 . 1 70 70 LYS HA H 1 4.209 0.00 . 1 . . . . . 70 LYS HA . 52219 1 351 . 1 . 1 70 70 LYS C C 13 177.229 0.00 . 1 . . . . . 70 LYS C . 52219 1 352 . 1 . 1 70 70 LYS CA C 13 57.165 0.03 . 1 . . . . . 70 LYS CA . 52219 1 353 . 1 . 1 70 70 LYS CB C 13 32.489 0.00 . 1 . . . . . 70 LYS CB . 52219 1 354 . 1 . 1 70 70 LYS N N 15 117.534 0.01 . 1 . . . . . 70 LYS N . 52219 1 355 . 1 . 1 71 71 GLN H H 1 8.006 0.00 . 1 . . . . . 71 GLN H . 52219 1 356 . 1 . 1 71 71 GLN HA H 1 4.455 0.00 . 1 . . . . . 71 GLN HA . 52219 1 357 . 1 . 1 71 71 GLN C C 13 175.404 0.00 . 1 . . . . . 71 GLN C . 52219 1 358 . 1 . 1 71 71 GLN CA C 13 55.321 0.04 . 1 . . . . . 71 GLN CA . 52219 1 359 . 1 . 1 71 71 GLN CB C 13 29.284 0.10 . 1 . . . . . 71 GLN CB . 52219 1 360 . 1 . 1 71 71 GLN N N 15 118.769 0.01 . 1 . . . . . 71 GLN N . 52219 1 361 . 1 . 1 72 72 GLN H H 1 8.162 0.00 . 1 . . . . . 72 GLN H . 52219 1 362 . 1 . 1 72 72 GLN HA H 1 4.239 0.00 . 1 . . . . . 72 GLN HA . 52219 1 363 . 1 . 1 72 72 GLN C C 13 175.357 0.00 . 1 . . . . . 72 GLN C . 52219 1 364 . 1 . 1 72 72 GLN CA C 13 57.046 0.04 . 1 . . . . . 72 GLN CA . 52219 1 365 . 1 . 1 72 72 GLN N N 15 117.312 0.01 . 1 . . . . . 72 GLN N . 52219 1 366 . 1 . 1 73 73 HIS H H 1 8.202 0.00 . 1 . . . . . 73 HIS H . 52219 1 367 . 1 . 1 73 73 HIS HA H 1 4.667 0.00 . 1 . . . . . 73 HIS HA . 52219 1 368 . 1 . 1 73 73 HIS C C 13 173.457 0.00 . 1 . . . . . 73 HIS C . 52219 1 369 . 1 . 1 73 73 HIS CA C 13 57.129 0.04 . 1 . . . . . 73 HIS CA . 52219 1 370 . 1 . 1 73 73 HIS CB C 13 29.697 0.00 . 1 . . . . . 73 HIS CB . 52219 1 371 . 1 . 1 73 73 HIS N N 15 114.516 0.01 . 1 . . . . . 73 HIS N . 52219 1 372 . 1 . 1 74 74 ILE H H 1 7.417 0.00 . 1 . . . . . 74 ILE H . 52219 1 373 . 1 . 1 74 74 ILE HA H 1 4.431 0.00 . 1 . . . . . 74 ILE HA . 52219 1 374 . 1 . 1 74 74 ILE C C 13 174.590 0.01 . 1 . . . . . 74 ILE C . 52219 1 375 . 1 . 1 74 74 ILE CA C 13 58.782 0.02 . 1 . . . . . 74 ILE CA . 52219 1 376 . 1 . 1 74 74 ILE CB C 13 39.462 0.05 . 1 . . . . . 74 ILE CB . 52219 1 377 . 1 . 1 74 74 ILE N N 15 120.893 0.00 . 1 . . . . . 74 ILE N . 52219 1 378 . 1 . 1 75 75 VAL H H 1 8.387 0.00 . 1 . . . . . 75 VAL H . 52219 1 379 . 1 . 1 75 75 VAL HA H 1 3.950 0.00 . 1 . . . . . 75 VAL HA . 52219 1 380 . 1 . 1 75 75 VAL C C 13 174.343 0.00 . 1 . . . . . 75 VAL C . 52219 1 381 . 1 . 1 75 75 VAL CA C 13 60.921 0.04 . 1 . . . . . 75 VAL CA . 52219 1 382 . 1 . 1 75 75 VAL CB C 13 31.897 0.03 . 1 . . . . . 75 VAL CB . 52219 1 383 . 1 . 1 75 75 VAL N N 15 126.155 0.01 . 1 . . . . . 75 VAL N . 52219 1 384 . 1 . 1 76 76 TYR H H 1 8.334 0.00 . 1 . . . . . 76 TYR H . 52219 1 385 . 1 . 1 76 76 TYR HA H 1 4.640 0.00 . 1 . . . . . 76 TYR HA . 52219 1 386 . 1 . 1 76 76 TYR C C 13 175.252 0.01 . 1 . . . . . 76 TYR C . 52219 1 387 . 1 . 1 76 76 TYR CA C 13 58.167 0.04 . 1 . . . . . 76 TYR CA . 52219 1 388 . 1 . 1 76 76 TYR CB C 13 38.494 0.00 . 1 . . . . . 76 TYR CB . 52219 1 389 . 1 . 1 76 76 TYR N N 15 126.405 0.01 . 1 . . . . . 76 TYR N . 52219 1 390 . 1 . 1 77 77 CYS H H 1 8.396 0.00 . 1 . . . . . 77 CYS H . 52219 1 391 . 1 . 1 77 77 CYS HA H 1 4.897 0.00 . 1 . . . . . 77 CYS HA . 52219 1 392 . 1 . 1 77 77 CYS C C 13 173.743 0.00 . 1 . . . . . 77 CYS C . 52219 1 393 . 1 . 1 77 77 CYS CA C 13 55.674 0.03 . 1 . . . . . 77 CYS CA . 52219 1 394 . 1 . 1 77 77 CYS CB C 13 29.605 0.01 . 1 . . . . . 77 CYS CB . 52219 1 395 . 1 . 1 77 77 CYS N N 15 117.682 0.01 . 1 . . . . . 77 CYS N . 52219 1 396 . 1 . 1 78 78 SER H H 1 7.760 0.00 . 1 . . . . . 78 SER H . 52219 1 397 . 1 . 1 78 78 SER HA H 1 4.304 0.00 . 1 . . . . . 78 SER HA . 52219 1 398 . 1 . 1 78 78 SER C C 13 174.789 0.00 . 1 . . . . . 78 SER C . 52219 1 399 . 1 . 1 78 78 SER CA C 13 60.440 0.02 . 1 . . . . . 78 SER CA . 52219 1 400 . 1 . 1 78 78 SER CB C 13 63.304 0.01 . 1 . . . . . 78 SER CB . 52219 1 401 . 1 . 1 78 78 SER N N 15 117.070 0.01 . 1 . . . . . 78 SER N . 52219 1 402 . 1 . 1 79 79 ASN H H 1 8.747 0.00 . 1 . . . . . 79 ASN H . 52219 1 403 . 1 . 1 79 79 ASN HA H 1 4.752 0.00 . 1 . . . . . 79 ASN HA . 52219 1 404 . 1 . 1 79 79 ASN C C 13 173.000 0.00 . 1 . . . . . 79 ASN C . 52219 1 405 . 1 . 1 79 79 ASN CA C 13 53.249 0.01 . 1 . . . . . 79 ASN CA . 52219 1 406 . 1 . 1 79 79 ASN CB C 13 38.116 0.02 . 1 . . . . . 79 ASN CB . 52219 1 407 . 1 . 1 79 79 ASN N N 15 118.264 0.01 . 1 . . . . . 79 ASN N . 52219 1 408 . 1 . 1 80 80 ASP H H 1 7.677 0.00 . 1 . . . . . 80 ASP H . 52219 1 409 . 1 . 1 80 80 ASP HA H 1 4.883 0.00 . 1 . . . . . 80 ASP HA . 52219 1 410 . 1 . 1 80 80 ASP C C 13 175.183 0.01 . 1 . . . . . 80 ASP C . 52219 1 411 . 1 . 1 80 80 ASP CA C 13 53.153 0.01 . 1 . . . . . 80 ASP CA . 52219 1 412 . 1 . 1 80 80 ASP CB C 13 47.485 0.01 . 1 . . . . . 80 ASP CB . 52219 1 413 . 1 . 1 80 80 ASP N N 15 118.730 0.00 . 1 . . . . . 80 ASP N . 52219 1 414 . 1 . 1 81 81 LEU H H 1 8.576 0.00 . 1 . . . . . 81 LEU H . 52219 1 415 . 1 . 1 81 81 LEU HA H 1 4.225 0.00 . 1 . . . . . 81 LEU HA . 52219 1 416 . 1 . 1 81 81 LEU C C 13 178.141 0.00 . 1 . . . . . 81 LEU C . 52219 1 417 . 1 . 1 81 81 LEU CA C 13 58.075 0.04 . 1 . . . . . 81 LEU CA . 52219 1 418 . 1 . 1 81 81 LEU CB C 13 42.325 0.01 . 1 . . . . . 81 LEU CB . 52219 1 419 . 1 . 1 81 81 LEU N N 15 129.351 0.01 . 1 . . . . . 81 LEU N . 52219 1 420 . 1 . 1 82 82 LEU H H 1 9.925 0.00 . 1 . . . . . 82 LEU H . 52219 1 421 . 1 . 1 82 82 LEU HA H 1 3.576 0.00 . 1 . . . . . 82 LEU HA . 52219 1 422 . 1 . 1 82 82 LEU C C 13 178.368 0.01 . 1 . . . . . 82 LEU C . 52219 1 423 . 1 . 1 82 82 LEU CA C 13 58.255 0.05 . 1 . . . . . 82 LEU CA . 52219 1 424 . 1 . 1 82 82 LEU CB C 13 42.695 0.04 . 1 . . . . . 82 LEU CB . 52219 1 425 . 1 . 1 82 82 LEU N N 15 118.685 0.00 . 1 . . . . . 82 LEU N . 52219 1 426 . 1 . 1 83 83 GLY H H 1 7.738 0.00 . 1 . . . . . 83 GLY H . 52219 1 427 . 1 . 1 83 83 GLY HA2 H 1 4.136 0.00 . 1 . . . . . 83 GLY HA2 . 52219 1 428 . 1 . 1 83 83 GLY C C 13 177.221 0.00 . 1 . . . . . 83 GLY C . 52219 1 429 . 1 . 1 83 83 GLY CA C 13 47.958 0.01 . 1 . . . . . 83 GLY CA . 52219 1 430 . 1 . 1 83 83 GLY N N 15 105.904 0.01 . 1 . . . . . 83 GLY N . 52219 1 431 . 1 . 1 84 84 ASP H H 1 7.479 0.00 . 1 . . . . . 84 ASP H . 52219 1 432 . 1 . 1 84 84 ASP HA H 1 4.398 0.00 . 1 . . . . . 84 ASP HA . 52219 1 433 . 1 . 1 84 84 ASP C C 13 178.859 0.00 . 1 . . . . . 84 ASP C . 52219 1 434 . 1 . 1 84 84 ASP CA C 13 56.906 0.04 . 1 . . . . . 84 ASP CA . 52219 1 435 . 1 . 1 84 84 ASP CB C 13 40.179 0.02 . 1 . . . . . 84 ASP CB . 52219 1 436 . 1 . 1 84 84 ASP N N 15 123.018 0.00 . 1 . . . . . 84 ASP N . 52219 1 437 . 1 . 1 85 85 LEU H H 1 8.092 0.00 . 1 . . . . . 85 LEU H . 52219 1 438 . 1 . 1 85 85 LEU HA H 1 4.098 0.00 . 1 . . . . . 85 LEU HA . 52219 1 439 . 1 . 1 85 85 LEU C C 13 179.189 0.00 . 1 . . . . . 85 LEU C . 52219 1 440 . 1 . 1 85 85 LEU CA C 13 57.247 0.01 . 1 . . . . . 85 LEU CA . 52219 1 441 . 1 . 1 85 85 LEU CB C 13 41.500 0.02 . 1 . . . . . 85 LEU CB . 52219 1 442 . 1 . 1 85 85 LEU N N 15 118.805 0.01 . 1 . . . . . 85 LEU N . 52219 1 443 . 1 . 1 86 86 PHE H H 1 8.661 0.00 . 1 . . . . . 86 PHE H . 52219 1 444 . 1 . 1 86 86 PHE HA H 1 4.521 0.00 . 1 . . . . . 86 PHE HA . 52219 1 445 . 1 . 1 86 86 PHE C C 13 176.600 0.00 . 1 . . . . . 86 PHE C . 52219 1 446 . 1 . 1 86 86 PHE CA C 13 56.267 0.01 . 1 . . . . . 86 PHE CA . 52219 1 447 . 1 . 1 86 86 PHE CB C 13 37.570 0.03 . 1 . . . . . 86 PHE CB . 52219 1 448 . 1 . 1 86 86 PHE N N 15 117.971 0.01 . 1 . . . . . 86 PHE N . 52219 1 449 . 1 . 1 87 87 GLY H H 1 8.263 0.00 . 1 . . . . . 87 GLY H . 52219 1 450 . 1 . 1 87 87 GLY CA C 13 46.245 0.00 . 1 . . . . . 87 GLY CA . 52219 1 451 . 1 . 1 87 87 GLY N N 15 107.947 0.01 . 1 . . . . . 87 GLY N . 52219 1 452 . 1 . 1 89 89 PRO HA H 1 4.444 0.00 . 1 . . . . . 89 PRO HA . 52219 1 453 . 1 . 1 89 89 PRO C C 13 176.511 0.00 . 1 . . . . . 89 PRO C . 52219 1 454 . 1 . 1 89 89 PRO CA C 13 63.123 0.02 . 1 . . . . . 89 PRO CA . 52219 1 455 . 1 . 1 89 89 PRO CB C 13 31.965 0.00 . 1 . . . . . 89 PRO CB . 52219 1 456 . 1 . 1 90 90 SER H H 1 7.227 0.00 . 1 . . . . . 90 SER H . 52219 1 457 . 1 . 1 90 90 SER HA H 1 5.463 0.00 . 1 . . . . . 90 SER HA . 52219 1 458 . 1 . 1 90 90 SER C C 13 172.622 0.00 . 1 . . . . . 90 SER C . 52219 1 459 . 1 . 1 90 90 SER CA C 13 56.902 0.05 . 1 . . . . . 90 SER CA . 52219 1 460 . 1 . 1 90 90 SER CB C 13 64.713 0.01 . 1 . . . . . 90 SER CB . 52219 1 461 . 1 . 1 90 90 SER N N 15 110.816 0.00 . 1 . . . . . 90 SER N . 52219 1 462 . 1 . 1 91 91 PHE H H 1 8.095 0.00 . 1 . . . . . 91 PHE H . 52219 1 463 . 1 . 1 91 91 PHE HA H 1 4.839 0.00 . 1 . . . . . 91 PHE HA . 52219 1 464 . 1 . 1 91 91 PHE C C 13 171.985 0.01 . 1 . . . . . 91 PHE C . 52219 1 465 . 1 . 1 91 91 PHE CA C 13 56.955 0.04 . 1 . . . . . 91 PHE CA . 52219 1 466 . 1 . 1 91 91 PHE CB C 13 39.684 0.01 . 1 . . . . . 91 PHE CB . 52219 1 467 . 1 . 1 91 91 PHE N N 15 113.045 0.01 . 1 . . . . . 91 PHE N . 52219 1 468 . 1 . 1 92 92 SER H H 1 8.775 0.00 . 1 . . . . . 92 SER H . 52219 1 469 . 1 . 1 92 92 SER HA H 1 5.098 0.00 . 1 . . . . . 92 SER HA . 52219 1 470 . 1 . 1 92 92 SER C C 13 177.950 0.00 . 1 . . . . . 92 SER C . 52219 1 471 . 1 . 1 92 92 SER CA C 13 56.151 0.01 . 1 . . . . . 92 SER CA . 52219 1 472 . 1 . 1 92 92 SER CB C 13 63.953 0.01 . 1 . . . . . 92 SER CB . 52219 1 473 . 1 . 1 92 92 SER N N 15 113.046 0.01 . 1 . . . . . 92 SER N . 52219 1 474 . 1 . 1 93 93 VAL H H 1 8.760 0.00 . 1 . . . . . 93 VAL H . 52219 1 475 . 1 . 1 93 93 VAL HA H 1 4.526 0.00 . 1 . . . . . 93 VAL HA . 52219 1 476 . 1 . 1 93 93 VAL C C 13 174.335 0.00 . 1 . . . . . 93 VAL C . 52219 1 477 . 1 . 1 93 93 VAL CA C 13 63.365 0.03 . 1 . . . . . 93 VAL CA . 52219 1 478 . 1 . 1 93 93 VAL CB C 13 32.361 0.03 . 1 . . . . . 93 VAL CB . 52219 1 479 . 1 . 1 93 93 VAL N N 15 121.027 0.01 . 1 . . . . . 93 VAL N . 52219 1 480 . 1 . 1 94 94 LYS H H 1 8.030 0.00 . 1 . . . . . 94 LYS H . 52219 1 481 . 1 . 1 94 94 LYS HA H 1 4.002 0.00 . 1 . . . . . 94 LYS HA . 52219 1 482 . 1 . 1 94 94 LYS C C 13 176.952 0.00 . 1 . . . . . 94 LYS C . 52219 1 483 . 1 . 1 94 94 LYS CA C 13 57.148 0.03 . 1 . . . . . 94 LYS CA . 52219 1 484 . 1 . 1 94 94 LYS CB C 13 33.549 0.01 . 1 . . . . . 94 LYS CB . 52219 1 485 . 1 . 1 94 94 LYS N N 15 113.402 0.01 . 1 . . . . . 94 LYS N . 52219 1 486 . 1 . 1 95 95 GLU H H 1 6.762 0.00 . 1 . . . . . 95 GLU H . 52219 1 487 . 1 . 1 95 95 GLU HA H 1 4.496 0.00 . 1 . . . . . 95 GLU HA . 52219 1 488 . 1 . 1 95 95 GLU C C 13 176.287 0.00 . 1 . . . . . 95 GLU C . 52219 1 489 . 1 . 1 95 95 GLU CA C 13 55.069 0.02 . 1 . . . . . 95 GLU CA . 52219 1 490 . 1 . 1 95 95 GLU CB C 13 28.476 0.02 . 1 . . . . . 95 GLU CB . 52219 1 491 . 1 . 1 95 95 GLU N N 15 118.493 0.00 . 1 . . . . . 95 GLU N . 52219 1 492 . 1 . 1 96 96 HIS H H 1 7.853 0.00 . 1 . . . . . 96 HIS H . 52219 1 493 . 1 . 1 96 96 HIS HA H 1 4.456 0.00 . 1 . . . . . 96 HIS HA . 52219 1 494 . 1 . 1 96 96 HIS C C 13 177.550 0.00 . 1 . . . . . 96 HIS C . 52219 1 495 . 1 . 1 96 96 HIS CA C 13 58.744 0.02 . 1 . . . . . 96 HIS CA . 52219 1 496 . 1 . 1 96 96 HIS CB C 13 31.301 0.02 . 1 . . . . . 96 HIS CB . 52219 1 497 . 1 . 1 96 96 HIS N N 15 122.352 0.00 . 1 . . . . . 96 HIS N . 52219 1 498 . 1 . 1 97 97 ARG H H 1 9.257 0.00 . 1 . . . . . 97 ARG H . 52219 1 499 . 1 . 1 97 97 ARG HA H 1 4.026 0.00 . 1 . . . . . 97 ARG HA . 52219 1 500 . 1 . 1 97 97 ARG C C 13 178.071 0.00 . 1 . . . . . 97 ARG C . 52219 1 501 . 1 . 1 97 97 ARG CA C 13 58.092 0.04 . 1 . . . . . 97 ARG CA . 52219 1 502 . 1 . 1 97 97 ARG CB C 13 26.027 0.02 . 1 . . . . . 97 ARG CB . 52219 1 503 . 1 . 1 97 97 ARG N N 15 121.060 0.01 . 1 . . . . . 97 ARG N . 52219 1 504 . 1 . 1 98 98 LYS H H 1 7.838 0.00 . 1 . . . . . 98 LYS H . 52219 1 505 . 1 . 1 98 98 LYS HA H 1 4.000 0.00 . 1 . . . . . 98 LYS HA . 52219 1 506 . 1 . 1 98 98 LYS C C 13 178.789 0.01 . 1 . . . . . 98 LYS C . 52219 1 507 . 1 . 1 98 98 LYS CA C 13 60.220 0.01 . 1 . . . . . 98 LYS CA . 52219 1 508 . 1 . 1 98 98 LYS CB C 13 32.205 0.03 . 1 . . . . . 98 LYS CB . 52219 1 509 . 1 . 1 98 98 LYS N N 15 120.248 0.02 . 1 . . . . . 98 LYS N . 52219 1 510 . 1 . 1 99 99 ILE H H 1 7.573 0.00 . 1 . . . . . 99 ILE H . 52219 1 511 . 1 . 1 99 99 ILE HA H 1 3.134 0.00 . 1 . . . . . 99 ILE HA . 52219 1 512 . 1 . 1 99 99 ILE C C 13 177.249 0.00 . 1 . . . . . 99 ILE C . 52219 1 513 . 1 . 1 99 99 ILE CA C 13 66.117 0.02 . 1 . . . . . 99 ILE CA . 52219 1 514 . 1 . 1 99 99 ILE CB C 13 37.985 0.03 . 1 . . . . . 99 ILE CB . 52219 1 515 . 1 . 1 99 99 ILE N N 15 119.236 0.01 . 1 . . . . . 99 ILE N . 52219 1 516 . 1 . 1 100 100 TYR H H 1 8.580 0.00 . 1 . . . . . 100 TYR H . 52219 1 517 . 1 . 1 100 100 TYR HA H 1 3.280 0.00 . 1 . . . . . 100 TYR HA . 52219 1 518 . 1 . 1 100 100 TYR C C 13 176.684 0.00 . 1 . . . . . 100 TYR C . 52219 1 519 . 1 . 1 100 100 TYR CA C 13 59.621 10.01 . 1 . . . . . 100 TYR CA . 52219 1 520 . 1 . 1 100 100 TYR CB C 13 46.152 12.63 . 1 . . . . . 100 TYR CB . 52219 1 521 . 1 . 1 100 100 TYR N N 15 121.988 0.01 . 1 . . . . . 100 TYR N . 52219 1 522 . 1 . 1 101 101 THR H H 1 8.371 0.00 . 1 . . . . . 101 THR H . 52219 1 523 . 1 . 1 101 101 THR HA H 1 3.912 0.00 . 1 . . . . . 101 THR HA . 52219 1 524 . 1 . 1 101 101 THR C C 13 176.519 0.17 . 1 . . . . . 101 THR C . 52219 1 525 . 1 . 1 101 101 THR CA C 13 67.364 0.01 . 1 . . . . . 101 THR CA . 52219 1 526 . 1 . 1 101 101 THR CB C 13 68.767 0.01 . 1 . . . . . 101 THR CB . 52219 1 527 . 1 . 1 101 101 THR N N 15 113.740 0.01 . 1 . . . . . 101 THR N . 52219 1 528 . 1 . 1 102 102 MET H H 1 7.485 0.00 . 1 . . . . . 102 MET H . 52219 1 529 . 1 . 1 102 102 MET HA H 1 3.752 0.00 . 1 . . . . . 102 MET HA . 52219 1 530 . 1 . 1 102 102 MET C C 13 178.262 0.01 . 1 . . . . . 102 MET C . 52219 1 531 . 1 . 1 102 102 MET CA C 13 59.661 0.04 . 1 . . . . . 102 MET CA . 52219 1 532 . 1 . 1 102 102 MET CB C 13 32.194 0.00 . 1 . . . . . 102 MET CB . 52219 1 533 . 1 . 1 102 102 MET N N 15 119.420 0.00 . 1 . . . . . 102 MET N . 52219 1 534 . 1 . 1 103 103 ILE H H 1 7.923 0.01 . 1 . . . . . 103 ILE H . 52219 1 535 . 1 . 1 103 103 ILE HA H 1 3.254 0.00 . 1 . . . . . 103 ILE HA . 52219 1 536 . 1 . 1 103 103 ILE C C 13 178.964 0.00 . 1 . . . . . 103 ILE C . 52219 1 537 . 1 . 1 103 103 ILE CA C 13 66.483 0.04 . 1 . . . . . 103 ILE CA . 52219 1 538 . 1 . 1 103 103 ILE CB C 13 37.609 0.05 . 1 . . . . . 103 ILE CB . 52219 1 539 . 1 . 1 103 103 ILE N N 15 120.135 0.05 . 1 . . . . . 103 ILE N . 52219 1 540 . 1 . 1 104 104 TYR H H 1 8.795 0.00 . 1 . . . . . 104 TYR H . 52219 1 541 . 1 . 1 104 104 TYR HA H 1 4.177 0.00 . 1 . . . . . 104 TYR HA . 52219 1 542 . 1 . 1 104 104 TYR C C 13 177.513 0.03 . 1 . . . . . 104 TYR C . 52219 1 543 . 1 . 1 104 104 TYR CA C 13 60.959 0.05 . 1 . . . . . 104 TYR CA . 52219 1 544 . 1 . 1 104 104 TYR CB C 13 37.903 0.01 . 1 . . . . . 104 TYR CB . 52219 1 545 . 1 . 1 104 104 TYR N N 15 119.382 0.01 . 1 . . . . . 104 TYR N . 52219 1 546 . 1 . 1 105 105 ARG H H 1 6.813 0.00 . 1 . . . . . 105 ARG H . 52219 1 547 . 1 . 1 105 105 ARG HA H 1 4.344 0.00 . 1 . . . . . 105 ARG HA . 52219 1 548 . 1 . 1 105 105 ARG C C 13 176.819 0.00 . 1 . . . . . 105 ARG C . 52219 1 549 . 1 . 1 105 105 ARG CA C 13 58.553 0.02 . 1 . . . . . 105 ARG CA . 52219 1 550 . 1 . 1 105 105 ARG CB C 13 30.735 0.02 . 1 . . . . . 105 ARG CB . 52219 1 551 . 1 . 1 105 105 ARG N N 15 114.384 0.01 . 1 . . . . . 105 ARG N . 52219 1 552 . 1 . 1 106 106 ASN H H 1 8.523 0.00 . 1 . . . . . 106 ASN H . 52219 1 553 . 1 . 1 106 106 ASN HA H 1 4.944 0.00 . 1 . . . . . 106 ASN HA . 52219 1 554 . 1 . 1 106 106 ASN C C 13 172.081 0.00 . 1 . . . . . 106 ASN C . 52219 1 555 . 1 . 1 106 106 ASN CA C 13 53.911 0.03 . 1 . . . . . 106 ASN CA . 52219 1 556 . 1 . 1 106 106 ASN CB C 13 42.282 0.00 . 1 . . . . . 106 ASN CB . 52219 1 557 . 1 . 1 106 106 ASN N N 15 115.990 0.01 . 1 . . . . . 106 ASN N . 52219 1 558 . 1 . 1 107 107 LEU H H 1 7.691 0.00 . 1 . . . . . 107 LEU H . 52219 1 559 . 1 . 1 107 107 LEU HA H 1 4.881 0.00 . 1 . . . . . 107 LEU HA . 52219 1 560 . 1 . 1 107 107 LEU C C 13 173.679 0.00 . 1 . . . . . 107 LEU C . 52219 1 561 . 1 . 1 107 107 LEU CA C 13 54.278 0.03 . 1 . . . . . 107 LEU CA . 52219 1 562 . 1 . 1 107 107 LEU CB C 13 45.888 0.02 . 1 . . . . . 107 LEU CB . 52219 1 563 . 1 . 1 107 107 LEU N N 15 115.676 0.01 . 1 . . . . . 107 LEU N . 52219 1 564 . 1 . 1 108 108 VAL H H 1 8.025 0.00 . 1 . . . . . 108 VAL H . 52219 1 565 . 1 . 1 108 108 VAL HA H 1 4.437 0.00 . 1 . . . . . 108 VAL HA . 52219 1 566 . 1 . 1 108 108 VAL C C 13 175.458 0.00 . 1 . . . . . 108 VAL C . 52219 1 567 . 1 . 1 108 108 VAL CA C 13 60.953 0.04 . 1 . . . . . 108 VAL CA . 52219 1 568 . 1 . 1 108 108 VAL CB C 13 34.660 0.01 . 1 . . . . . 108 VAL CB . 52219 1 569 . 1 . 1 108 108 VAL N N 15 117.512 0.01 . 1 . . . . . 108 VAL N . 52219 1 570 . 1 . 1 109 109 VAL H H 1 8.902 0.00 . 1 . . . . . 109 VAL H . 52219 1 571 . 1 . 1 109 109 VAL HA H 1 4.086 0.00 . 1 . . . . . 109 VAL HA . 52219 1 572 . 1 . 1 109 109 VAL C C 13 176.279 0.00 . 1 . . . . . 109 VAL C . 52219 1 573 . 1 . 1 109 109 VAL CA C 13 63.677 0.04 . 1 . . . . . 109 VAL CA . 52219 1 574 . 1 . 1 109 109 VAL CB C 13 32.136 0.02 . 1 . . . . . 109 VAL CB . 52219 1 575 . 1 . 1 109 109 VAL N N 15 128.264 0.01 . 1 . . . . . 109 VAL N . 52219 1 576 . 1 . 1 110 110 VAL H H 1 8.400 0.00 . 1 . . . . . 110 VAL H . 52219 1 577 . 1 . 1 110 110 VAL HA H 1 3.888 0.00 . 1 . . . . . 110 VAL HA . 52219 1 578 . 1 . 1 110 110 VAL C C 13 175.619 0.00 . 1 . . . . . 110 VAL C . 52219 1 579 . 1 . 1 110 110 VAL CA C 13 63.522 0.05 . 1 . . . . . 110 VAL CA . 52219 1 580 . 1 . 1 110 110 VAL CB C 13 32.164 0.02 . 1 . . . . . 110 VAL CB . 52219 1 581 . 1 . 1 110 110 VAL N N 15 127.871 0.01 . 1 . . . . . 110 VAL N . 52219 1 582 . 1 . 1 111 111 ASN H H 1 8.645 0.00 . 1 . . . . . 111 ASN H . 52219 1 583 . 1 . 1 111 111 ASN HA H 1 4.732 0.00 . 1 . . . . . 111 ASN HA . 52219 1 584 . 1 . 1 111 111 ASN C C 13 175.045 0.01 . 1 . . . . . 111 ASN C . 52219 1 585 . 1 . 1 111 111 ASN CA C 13 53.189 0.01 . 1 . . . . . 111 ASN CA . 52219 1 586 . 1 . 1 111 111 ASN CB C 13 38.948 0.02 . 1 . . . . . 111 ASN CB . 52219 1 587 . 1 . 1 111 111 ASN N N 15 122.527 0.01 . 1 . . . . . 111 ASN N . 52219 1 588 . 1 . 1 112 112 GLN H H 1 8.516 0.00 . 1 . . . . . 112 GLN H . 52219 1 589 . 1 . 1 112 112 GLN HA H 1 4.289 0.00 . 1 . . . . . 112 GLN HA . 52219 1 590 . 1 . 1 112 112 GLN C C 13 175.866 0.01 . 1 . . . . . 112 GLN C . 52219 1 591 . 1 . 1 112 112 GLN CA C 13 56.237 0.01 . 1 . . . . . 112 GLN CA . 52219 1 592 . 1 . 1 112 112 GLN CB C 13 29.535 0.00 . 1 . . . . . 112 GLN CB . 52219 1 593 . 1 . 1 112 112 GLN N N 15 121.717 0.00 . 1 . . . . . 112 GLN N . 52219 1 594 . 1 . 1 113 113 GLN H H 1 8.493 0.00 . 1 . . . . . 113 GLN H . 52219 1 595 . 1 . 1 113 113 GLN HA H 1 4.295 0.00 . 1 . . . . . 113 GLN HA . 52219 1 596 . 1 . 1 113 113 GLN C C 13 176.023 0.00 . 1 . . . . . 113 GLN C . 52219 1 597 . 1 . 1 113 113 GLN CA C 13 56.084 0.03 . 1 . . . . . 113 GLN CA . 52219 1 598 . 1 . 1 113 113 GLN CB C 13 29.432 0.02 . 1 . . . . . 113 GLN CB . 52219 1 599 . 1 . 1 113 113 GLN N N 15 121.228 0.00 . 1 . . . . . 113 GLN N . 52219 1 600 . 1 . 1 114 114 GLU H H 1 8.468 0.00 . 1 . . . . . 114 GLU H . 52219 1 601 . 1 . 1 114 114 GLU HA H 1 4.289 0.00 . 1 . . . . . 114 GLU HA . 52219 1 602 . 1 . 1 114 114 GLU C C 13 176.556 0.00 . 1 . . . . . 114 GLU C . 52219 1 603 . 1 . 1 114 114 GLU CA C 13 56.698 0.04 . 1 . . . . . 114 GLU CA . 52219 1 604 . 1 . 1 114 114 GLU CB C 13 30.343 0.01 . 1 . . . . . 114 GLU CB . 52219 1 605 . 1 . 1 114 114 GLU N N 15 122.249 0.00 . 1 . . . . . 114 GLU N . 52219 1 606 . 1 . 1 115 115 SER H H 1 8.453 0.00 . 1 . . . . . 115 SER H . 52219 1 607 . 1 . 1 115 115 SER HA H 1 4.474 0.00 . 1 . . . . . 115 SER HA . 52219 1 608 . 1 . 1 115 115 SER C C 13 174.753 0.01 . 1 . . . . . 115 SER C . 52219 1 609 . 1 . 1 115 115 SER CA C 13 58.274 0.04 . 1 . . . . . 115 SER CA . 52219 1 610 . 1 . 1 115 115 SER CB C 13 63.903 0.02 . 1 . . . . . 115 SER CB . 52219 1 611 . 1 . 1 115 115 SER N N 15 117.007 0.00 . 1 . . . . . 115 SER N . 52219 1 612 . 1 . 1 116 116 SER H H 1 8.494 0.00 . 1 . . . . . 116 SER H . 52219 1 613 . 1 . 1 116 116 SER HA H 1 3.872 0.00 . 1 . . . . . 116 SER HA . 52219 1 614 . 1 . 1 116 116 SER C C 13 174.386 0.00 . 1 . . . . . 116 SER C . 52219 1 615 . 1 . 1 116 116 SER CA C 13 58.514 0.03 . 1 . . . . . 116 SER CA . 52219 1 616 . 1 . 1 116 116 SER CB C 13 63.840 0.02 . 1 . . . . . 116 SER CB . 52219 1 617 . 1 . 1 116 116 SER N N 15 118.150 0.00 . 1 . . . . . 116 SER N . 52219 1 618 . 1 . 1 117 117 ASP H H 1 8.409 0.00 . 1 . . . . . 117 ASP H . 52219 1 619 . 1 . 1 117 117 ASP HA H 1 4.656 0.00 . 1 . . . . . 117 ASP HA . 52219 1 620 . 1 . 1 117 117 ASP C C 13 176.487 0.01 . 1 . . . . . 117 ASP C . 52219 1 621 . 1 . 1 117 117 ASP CA C 13 54.386 0.03 . 1 . . . . . 117 ASP CA . 52219 1 622 . 1 . 1 117 117 ASP CB C 13 41.237 0.00 . 1 . . . . . 117 ASP CB . 52219 1 623 . 1 . 1 117 117 ASP N N 15 122.438 0.00 . 1 . . . . . 117 ASP N . 52219 1 624 . 1 . 1 118 118 SER H H 1 8.351 0.00 . 1 . . . . . 118 SER H . 52219 1 625 . 1 . 1 118 118 SER HA H 1 4.403 0.00 . 1 . . . . . 118 SER HA . 52219 1 626 . 1 . 1 118 118 SER C C 13 175.296 0.01 . 1 . . . . . 118 SER C . 52219 1 627 . 1 . 1 118 118 SER CA C 13 58.889 0.01 . 1 . . . . . 118 SER CA . 52219 1 628 . 1 . 1 118 118 SER CB C 13 63.741 0.01 . 1 . . . . . 118 SER CB . 52219 1 629 . 1 . 1 118 118 SER N N 15 116.613 0.00 . 1 . . . . . 118 SER N . 52219 1 630 . 1 . 1 119 119 GLY H H 1 8.525 0.00 . 1 . . . . . 119 GLY H . 52219 1 631 . 1 . 1 119 119 GLY HA2 H 1 3.999 0.00 . 1 . . . . . 119 GLY HA2 . 52219 1 632 . 1 . 1 119 119 GLY C C 13 174.515 0.01 . 1 . . . . . 119 GLY C . 52219 1 633 . 1 . 1 119 119 GLY CA C 13 45.541 0.01 . 1 . . . . . 119 GLY CA . 52219 1 634 . 1 . 1 119 119 GLY N N 15 110.893 0.00 . 1 . . . . . 119 GLY N . 52219 1 635 . 1 . 1 120 120 THR H H 1 8.067 0.00 . 1 . . . . . 120 THR H . 52219 1 636 . 1 . 1 120 120 THR HA H 1 4.368 0.00 . 1 . . . . . 120 THR HA . 52219 1 637 . 1 . 1 120 120 THR C C 13 174.735 0.00 . 1 . . . . . 120 THR C . 52219 1 638 . 1 . 1 120 120 THR CA C 13 61.870 0.02 . 1 . . . . . 120 THR CA . 52219 1 639 . 1 . 1 120 120 THR CB C 13 69.819 0.01 . 1 . . . . . 120 THR CB . 52219 1 640 . 1 . 1 120 120 THR N N 15 113.455 0.00 . 1 . . . . . 120 THR N . 52219 1 641 . 1 . 1 121 121 SER H H 1 8.414 0.00 . 1 . . . . . 121 SER H . 52219 1 642 . 1 . 1 121 121 SER HA H 1 4.484 0.00 . 1 . . . . . 121 SER HA . 52219 1 643 . 1 . 1 121 121 SER C C 13 174.677 0.02 . 1 . . . . . 121 SER C . 52219 1 644 . 1 . 1 121 121 SER CA C 13 58.407 0.03 . 1 . . . . . 121 SER CA . 52219 1 645 . 1 . 1 121 121 SER CB C 13 63.763 0.03 . 1 . . . . . 121 SER CB . 52219 1 646 . 1 . 1 121 121 SER N N 15 118.665 0.01 . 1 . . . . . 121 SER N . 52219 1 647 . 1 . 1 122 122 VAL H H 1 8.245 0.00 . 1 . . . . . 122 VAL H . 52219 1 648 . 1 . 1 122 122 VAL HA H 1 4.166 0.00 . 1 . . . . . 122 VAL HA . 52219 1 649 . 1 . 1 122 122 VAL C C 13 176.335 0.00 . 1 . . . . . 122 VAL C . 52219 1 650 . 1 . 1 122 122 VAL CA C 13 62.433 0.04 . 1 . . . . . 122 VAL CA . 52219 1 651 . 1 . 1 122 122 VAL CB C 13 31.400 1.21 . 1 . . . . . 122 VAL CB . 52219 1 652 . 1 . 1 122 122 VAL N N 15 121.703 0.00 . 1 . . . . . 122 VAL N . 52219 1 653 . 1 . 1 123 123 SER H H 1 8.372 0.00 . 1 . . . . . 123 SER H . 52219 1 654 . 1 . 1 123 123 SER HA H 1 3.820 0.00 . 1 . . . . . 123 SER HA . 52219 1 655 . 1 . 1 123 123 SER C C 13 174.681 0.01 . 1 . . . . . 123 SER C . 52219 1 656 . 1 . 1 123 123 SER CA C 13 58.458 0.03 . 1 . . . . . 123 SER CA . 52219 1 657 . 1 . 1 123 123 SER CB C 13 63.783 0.02 . 1 . . . . . 123 SER CB . 52219 1 658 . 1 . 1 123 123 SER N N 15 119.116 0.02 . 1 . . . . . 123 SER N . 52219 1 659 . 1 . 1 124 124 GLU H H 1 8.459 0.00 . 1 . . . . . 124 GLU H . 52219 1 660 . 1 . 1 124 124 GLU C C 13 176.101 0.00 . 1 . . . . . 124 GLU C . 52219 1 661 . 1 . 1 124 124 GLU CA C 13 56.749 0.03 . 1 . . . . . 124 GLU CA . 52219 1 662 . 1 . 1 124 124 GLU CB C 13 30.183 0.00 . 1 . . . . . 124 GLU CB . 52219 1 663 . 1 . 1 124 124 GLU N N 15 122.829 0.01 . 1 . . . . . 124 GLU N . 52219 1 stop_ save_