data_52221 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52221 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for N-terminal domain human Mdm2 (I19G mutant) in Apo form, Apo-MDM2-Lid-I19G (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 (I19G mutant) protein in Apo form, Apo-MDM2-Lid-I19G (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. . . 52221 2 Julien Michel . . . . 52221 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' . 52221 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52221 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 191 52221 '15N chemical shifts' 98 52221 '1H chemical shifts' 163 52221 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 . 52221 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' 52221 BMRB 52216 'N-terminal domain human Mdm2 in Apo form, Apo-MDM2-Lid-wt (residues 6 to 125)' 52221 BMRB 52219 'N-terminal domain human Mdm2 in Holo form, Holo-MDM2-Lid-wt//AM-7209 (residues 6 to 125)' 52221 BMRB 52220 'N-terminal domain human Mdm2 (I19G mutant) in Holo form, Holo-MDM2-Lid-I19G//AM-7209 (residues 6 to 125)' 52221 BMRB 6612 'NMR structure of unliganded MDM2' 52221 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52221 _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. . . 52221 1 2 Julien Michel . . . . 52221 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID AM-7209 52221 1 'Accelerated Molecular Dynamics simulations (aMD)' 52221 1 'Intrinsically Disordered Regions (IDRs)' 52221 1 'Isothermal titration calorimetry (ITC)' 52221 1 NMR 52221 1 'free energy calculations' 52221 1 'human MDM2' 52221 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52221 _Assembly.ID 1 _Assembly.Name 'human Mdm2 (6-125) I19G mutant (Apo form)' _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 E.C.6.3.2. _Assembly.Details ; Ubiquitin-protein ligase E3 MDM2 (I19G mutant) protein in Apo form, Apo-MDM2-Lid-I19G/ (residues 6 to 125). ; _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) I19G mutant' 1 $entity_1 . . yes native no no . . . 52221 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52221 _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 ; MCNTNMSVPTDGAVTTSQGP 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 'I19G mutant (Isoleucine 19 to Glycine mutation )' _Entity.EC_number E.C.6.3.2. _Entity.Calc_isoelectric_point . _Entity.Formula_weight 13524.45 _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 . . . . . . . . . . . . . . 52221 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 . 52221 1 2 . CYS . 52221 1 3 . ASN . 52221 1 4 . THR . 52221 1 5 . ASN . 52221 1 6 . MET . 52221 1 7 . SER . 52221 1 8 . VAL . 52221 1 9 . PRO . 52221 1 10 . THR . 52221 1 11 . ASP . 52221 1 12 . GLY . 52221 1 13 . ALA . 52221 1 14 . VAL . 52221 1 15 . THR . 52221 1 16 . THR . 52221 1 17 . SER . 52221 1 18 . GLN . 52221 1 19 . GLY . 52221 1 20 . PRO . 52221 1 21 . ALA . 52221 1 22 . SER . 52221 1 23 . GLU . 52221 1 24 . GLN . 52221 1 25 . GLU . 52221 1 26 . THR . 52221 1 27 . LEU . 52221 1 28 . VAL . 52221 1 29 . ARG . 52221 1 30 . PRO . 52221 1 31 . LYS . 52221 1 32 . PRO . 52221 1 33 . LEU . 52221 1 34 . LEU . 52221 1 35 . LEU . 52221 1 36 . LYS . 52221 1 37 . LEU . 52221 1 38 . LEU . 52221 1 39 . LYS . 52221 1 40 . SER . 52221 1 41 . VAL . 52221 1 42 . GLY . 52221 1 43 . ALA . 52221 1 44 . GLN . 52221 1 45 . LYS . 52221 1 46 . ASP . 52221 1 47 . THR . 52221 1 48 . TYR . 52221 1 49 . THR . 52221 1 50 . MET . 52221 1 51 . LYS . 52221 1 52 . GLU . 52221 1 53 . VAL . 52221 1 54 . LEU . 52221 1 55 . PHE . 52221 1 56 . TYR . 52221 1 57 . LEU . 52221 1 58 . GLY . 52221 1 59 . GLN . 52221 1 60 . TYR . 52221 1 61 . ILE . 52221 1 62 . MET . 52221 1 63 . THR . 52221 1 64 . LYS . 52221 1 65 . ARG . 52221 1 66 . LEU . 52221 1 67 . TYR . 52221 1 68 . ASP . 52221 1 69 . GLU . 52221 1 70 . LYS . 52221 1 71 . GLN . 52221 1 72 . GLN . 52221 1 73 . HIS . 52221 1 74 . ILE . 52221 1 75 . VAL . 52221 1 76 . TYR . 52221 1 77 . CYS . 52221 1 78 . SER . 52221 1 79 . ASN . 52221 1 80 . ASP . 52221 1 81 . LEU . 52221 1 82 . LEU . 52221 1 83 . GLY . 52221 1 84 . ASP . 52221 1 85 . LEU . 52221 1 86 . PHE . 52221 1 87 . GLY . 52221 1 88 . VAL . 52221 1 89 . PRO . 52221 1 90 . SER . 52221 1 91 . PHE . 52221 1 92 . SER . 52221 1 93 . VAL . 52221 1 94 . LYS . 52221 1 95 . GLU . 52221 1 96 . HIS . 52221 1 97 . ARG . 52221 1 98 . LYS . 52221 1 99 . ILE . 52221 1 100 . TYR . 52221 1 101 . THR . 52221 1 102 . MET . 52221 1 103 . ILE . 52221 1 104 . TYR . 52221 1 105 . ARG . 52221 1 106 . ASN . 52221 1 107 . LEU . 52221 1 108 . VAL . 52221 1 109 . VAL . 52221 1 110 . VAL . 52221 1 111 . ASN . 52221 1 112 . GLN . 52221 1 113 . GLN . 52221 1 114 . GLU . 52221 1 115 . SER . 52221 1 116 . SER . 52221 1 117 . ASP . 52221 1 118 . SER . 52221 1 119 . GLY . 52221 1 120 . THR . 52221 1 121 . SER . 52221 1 122 . VAL . 52221 1 123 . SER . 52221 1 124 . GLU . 52221 1 125 . ASN . 52221 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 52221 1 . CYS 2 2 52221 1 . ASN 3 3 52221 1 . THR 4 4 52221 1 . ASN 5 5 52221 1 . MET 6 6 52221 1 . SER 7 7 52221 1 . VAL 8 8 52221 1 . PRO 9 9 52221 1 . THR 10 10 52221 1 . ASP 11 11 52221 1 . GLY 12 12 52221 1 . ALA 13 13 52221 1 . VAL 14 14 52221 1 . THR 15 15 52221 1 . THR 16 16 52221 1 . SER 17 17 52221 1 . GLN 18 18 52221 1 . GLY 19 19 52221 1 . PRO 20 20 52221 1 . ALA 21 21 52221 1 . SER 22 22 52221 1 . GLU 23 23 52221 1 . GLN 24 24 52221 1 . GLU 25 25 52221 1 . THR 26 26 52221 1 . LEU 27 27 52221 1 . VAL 28 28 52221 1 . ARG 29 29 52221 1 . PRO 30 30 52221 1 . LYS 31 31 52221 1 . PRO 32 32 52221 1 . LEU 33 33 52221 1 . LEU 34 34 52221 1 . LEU 35 35 52221 1 . LYS 36 36 52221 1 . LEU 37 37 52221 1 . LEU 38 38 52221 1 . LYS 39 39 52221 1 . SER 40 40 52221 1 . VAL 41 41 52221 1 . GLY 42 42 52221 1 . ALA 43 43 52221 1 . GLN 44 44 52221 1 . LYS 45 45 52221 1 . ASP 46 46 52221 1 . THR 47 47 52221 1 . TYR 48 48 52221 1 . THR 49 49 52221 1 . MET 50 50 52221 1 . LYS 51 51 52221 1 . GLU 52 52 52221 1 . VAL 53 53 52221 1 . LEU 54 54 52221 1 . PHE 55 55 52221 1 . TYR 56 56 52221 1 . LEU 57 57 52221 1 . GLY 58 58 52221 1 . GLN 59 59 52221 1 . TYR 60 60 52221 1 . ILE 61 61 52221 1 . MET 62 62 52221 1 . THR 63 63 52221 1 . LYS 64 64 52221 1 . ARG 65 65 52221 1 . LEU 66 66 52221 1 . TYR 67 67 52221 1 . ASP 68 68 52221 1 . GLU 69 69 52221 1 . LYS 70 70 52221 1 . GLN 71 71 52221 1 . GLN 72 72 52221 1 . HIS 73 73 52221 1 . ILE 74 74 52221 1 . VAL 75 75 52221 1 . TYR 76 76 52221 1 . CYS 77 77 52221 1 . SER 78 78 52221 1 . ASN 79 79 52221 1 . ASP 80 80 52221 1 . LEU 81 81 52221 1 . LEU 82 82 52221 1 . GLY 83 83 52221 1 . ASP 84 84 52221 1 . LEU 85 85 52221 1 . PHE 86 86 52221 1 . GLY 87 87 52221 1 . VAL 88 88 52221 1 . PRO 89 89 52221 1 . SER 90 90 52221 1 . PHE 91 91 52221 1 . SER 92 92 52221 1 . VAL 93 93 52221 1 . LYS 94 94 52221 1 . GLU 95 95 52221 1 . HIS 96 96 52221 1 . ARG 97 97 52221 1 . LYS 98 98 52221 1 . ILE 99 99 52221 1 . TYR 100 100 52221 1 . THR 101 101 52221 1 . MET 102 102 52221 1 . ILE 103 103 52221 1 . TYR 104 104 52221 1 . ARG 105 105 52221 1 . ASN 106 106 52221 1 . LEU 107 107 52221 1 . VAL 108 108 52221 1 . VAL 109 109 52221 1 . VAL 110 110 52221 1 . ASN 111 111 52221 1 . GLN 112 112 52221 1 . GLN 113 113 52221 1 . GLU 114 114 52221 1 . SER 115 115 52221 1 . SER 116 116 52221 1 . ASP 117 117 52221 1 . SER 118 118 52221 1 . GLY 119 119 52221 1 . THR 120 120 52221 1 . SER 121 121 52221 1 . VAL 122 122 52221 1 . SER 123 123 52221 1 . GLU 124 124 52221 1 . ASN 125 125 52221 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 52221 _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 . . . . . . . . . . . . . 52221 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 52221 _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 . . pET-20b(+) . . 'C-terminal hexahistidine-tag' 52221 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52221 _Sample.ID 1 _Sample.Name Sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 15N-labelled-Apo-MDM2-Lid-I19G _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) I19G mutant' '[U-98% 15N]' . . 1 $entity_1 . . 75 50 100 uM . . . . 52221 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52221 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52221 1 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52221 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 52221 _Sample.ID 2 _Sample.Name Sample_2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 13C,15N-labelled-Apo-MDM2-Lid-I19G _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) I19G mutant' '[U-98% 13C; U-98% 15N]' . . 1 $entity_1 . . 135 . . uM . . . . 52221 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52221 2 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 52221 2 4 TCEP 'natural abundance' . . . . . . 1 . . mM . . . . 52221 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 52221 _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 52221 1 pH 7.0 . pH 52221 1 pressure 1 . atm 52221 1 temperature 288 . K 52221 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52221 _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 . 52221 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52221 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version 2023 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52221 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52221 _Software.ID 3 _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' . 52221 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 52221 _Software.ID 4 _Software.Type . _Software.Name POKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 52221 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 52221 _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' . 52221 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 52221 _Software.ID 6 _Software.Type . _Software.Name PINE _Software.Version . _Software.DOI . _Software.Details PINE-SPARKY.2 loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment refinement' . 52221 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 52221 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance' _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 52221 _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-13C HMQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 2 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 3 '3D HNCO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 4 '3D CBCACONH' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 5 '3D HN(CA)CO' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 6 '3D HBHA(CO)NH' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 7 '3D HNCA' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52221 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 52221 _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 52221 _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 0.00 internal indirect 0.251449530 . . . . . 52221 1 H 1 TSP 'methyl protons' . . . . ppm 0.00 internal direct 1 . . . . . 52221 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 . . . . . 52221 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 52221 _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' . . . 52221 1 4 '3D CBCACONH' . . . 52221 1 5 '3D HN(CA)CO' . . . 52221 1 6 '3D HBHA(CO)NH' . . . 52221 1 7 '3D HNCA' . . . 52221 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 6 $software_6 . . 52221 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 7 7 SER HA H 1 4.570 0.00 . 1 . . . . . 7 SER HA . 52221 1 2 . 1 . 1 7 7 SER HB2 H 1 3.088 0.00 . 1 . . . . . 7 SER HB2 . 52221 1 3 . 1 . 1 7 7 SER HB3 H 1 3.034 0.00 . 1 . . . . . 7 SER HB3 . 52221 1 4 . 1 . 1 7 7 SER C C 13 176.668 2.64 . 1 . . . . . 7 SER C . 52221 1 5 . 1 . 1 7 7 SER CA C 13 56.021 0.00 . 1 . . . . . 7 SER CA . 52221 1 6 . 1 . 1 7 7 SER CB C 13 30.330 0.00 . 1 . . . . . 7 SER CB . 52221 1 7 . 1 . 1 8 8 VAL H H 1 8.095 0.00 . 1 . . . . . 8 VAL H . 52221 1 8 . 1 . 1 8 8 VAL C C 13 174.015 0.00 . 1 . . . . . 8 VAL C . 52221 1 9 . 1 . 1 8 8 VAL CA C 13 57.410 0.00 . 1 . . . . . 8 VAL CA . 52221 1 10 . 1 . 1 8 8 VAL N N 15 125.537 0.01 . 1 . . . . . 8 VAL N . 52221 1 11 . 1 . 1 9 9 PRO HA H 1 4.465 0.00 . 1 . . . . . 9 PRO HA . 52221 1 12 . 1 . 1 9 9 PRO HB2 H 1 2.313 0.00 . 1 . . . . . 9 PRO HB2 . 52221 1 13 . 1 . 1 9 9 PRO HB3 H 1 1.920 0.00 . 1 . . . . . 9 PRO HB3 . 52221 1 14 . 1 . 1 9 9 PRO C C 13 177.212 0.00 . 1 . . . . . 9 PRO C . 52221 1 15 . 1 . 1 9 9 PRO CA C 13 63.440 0.03 . 1 . . . . . 9 PRO CA . 52221 1 16 . 1 . 1 9 9 PRO CB C 13 32.188 0.00 . 1 . . . . . 9 PRO CB . 52221 1 17 . 1 . 1 10 10 THR H H 1 8.282 0.00 . 1 . . . . . 10 THR H . 52221 1 18 . 1 . 1 10 10 THR HA H 1 4.276 0.00 . 1 . . . . . 10 THR HA . 52221 1 19 . 1 . 1 10 10 THR C C 13 175.291 1.03 . 1 . . . . . 10 THR C . 52221 1 20 . 1 . 1 10 10 THR CA C 13 61.865 0.01 . 1 . . . . . 10 THR CA . 52221 1 21 . 1 . 1 10 10 THR CB C 13 69.676 0.00 . 1 . . . . . 10 THR CB . 52221 1 22 . 1 . 1 10 10 THR N N 15 113.834 0.01 . 1 . . . . . 10 THR N . 52221 1 23 . 1 . 1 11 11 ASP H H 1 8.338 0.00 . 1 . . . . . 11 ASP H . 52221 1 24 . 1 . 1 11 11 ASP HA H 1 4.580 0.00 . 1 . . . . . 11 ASP HA . 52221 1 25 . 1 . 1 11 11 ASP HB2 H 1 2.677 0.00 . 1 . . . . . 11 ASP HB2 . 52221 1 26 . 1 . 1 11 11 ASP C C 13 176.021 1.02 . 1 . . . . . 11 ASP C . 52221 1 27 . 1 . 1 11 11 ASP CA C 13 54.484 0.01 . 1 . . . . . 11 ASP CA . 52221 1 28 . 1 . 1 11 11 ASP CB C 13 41.115 0.00 . 1 . . . . . 11 ASP CB . 52221 1 29 . 1 . 1 11 11 ASP N N 15 122.527 0.00 . 1 . . . . . 11 ASP N . 52221 1 30 . 1 . 1 12 12 GLY H H 1 8.379 0.00 . 1 . . . . . 12 GLY H . 52221 1 31 . 1 . 1 12 12 GLY HA2 H 1 3.896 0.00 . 1 . . . . . 12 GLY HA2 . 52221 1 32 . 1 . 1 12 12 GLY C C 13 175.201 1.88 . 1 . . . . . 12 GLY C . 52221 1 33 . 1 . 1 12 12 GLY CA C 13 45.344 0.00 . 1 . . . . . 12 GLY CA . 52221 1 34 . 1 . 1 12 12 GLY N N 15 109.559 0.00 . 1 . . . . . 12 GLY N . 52221 1 35 . 1 . 1 13 13 ALA H H 1 8.135 0.00 . 1 . . . . . 13 ALA H . 52221 1 36 . 1 . 1 13 13 ALA HA H 1 4.306 0.00 . 1 . . . . . 13 ALA HA . 52221 1 37 . 1 . 1 13 13 ALA HB1 H 1 1.353 0.00 . 1 . . . . . 13 ALA MB . 52221 1 38 . 1 . 1 13 13 ALA HB2 H 1 1.353 0.00 . 1 . . . . . 13 ALA MB . 52221 1 39 . 1 . 1 13 13 ALA HB3 H 1 1.353 0.00 . 1 . . . . . 13 ALA MB . 52221 1 40 . 1 . 1 13 13 ALA C C 13 176.529 1.88 . 1 . . . . . 13 ALA C . 52221 1 41 . 1 . 1 13 13 ALA CA C 13 52.495 0.01 . 1 . . . . . 13 ALA CA . 52221 1 42 . 1 . 1 13 13 ALA CB C 13 19.288 0.00 . 1 . . . . . 13 ALA CB . 52221 1 43 . 1 . 1 13 13 ALA N N 15 123.622 0.01 . 1 . . . . . 13 ALA N . 52221 1 44 . 1 . 1 14 14 VAL H H 1 8.201 0.00 . 1 . . . . . 14 VAL H . 52221 1 45 . 1 . 1 14 14 VAL HA H 1 4.160 0.00 . 1 . . . . . 14 VAL HA . 52221 1 46 . 1 . 1 14 14 VAL HB H 1 2.071 0.00 . 1 . . . . . 14 VAL HB . 52221 1 47 . 1 . 1 14 14 VAL C C 13 176.578 0.00 . 1 . . . . . 14 VAL C . 52221 1 48 . 1 . 1 14 14 VAL CA C 13 62.327 0.03 . 1 . . . . . 14 VAL CA . 52221 1 49 . 1 . 1 14 14 VAL CB C 13 32.740 0.00 . 1 . . . . . 14 VAL CB . 52221 1 50 . 1 . 1 14 14 VAL N N 15 119.525 0.00 . 1 . . . . . 14 VAL N . 52221 1 51 . 1 . 1 15 15 THR H H 1 8.335 0.00 . 1 . . . . . 15 THR H . 52221 1 52 . 1 . 1 15 15 THR HA H 1 4.430 0.00 . 1 . . . . . 15 THR HA . 52221 1 53 . 1 . 1 15 15 THR HB H 1 4.222 0.00 . 1 . . . . . 15 THR HB . 52221 1 54 . 1 . 1 15 15 THR C C 13 174.678 0.01 . 1 . . . . . 15 THR C . 52221 1 55 . 1 . 1 15 15 THR CA C 13 61.680 0.02 . 1 . . . . . 15 THR CA . 52221 1 56 . 1 . 1 15 15 THR N N 15 118.183 0.00 . 1 . . . . . 15 THR N . 52221 1 57 . 1 . 1 16 16 THR H H 1 8.216 0.00 . 1 . . . . . 16 THR H . 52221 1 58 . 1 . 1 16 16 THR HA H 1 4.389 0.00 . 1 . . . . . 16 THR HA . 52221 1 59 . 1 . 1 16 16 THR C C 13 174.573 0.01 . 1 . . . . . 16 THR C . 52221 1 60 . 1 . 1 16 16 THR CA C 13 61.673 0.02 . 1 . . . . . 16 THR CA . 52221 1 61 . 1 . 1 16 16 THR CB C 13 69.841 0.03 . 1 . . . . . 16 THR CB . 52221 1 62 . 1 . 1 16 16 THR N N 15 116.238 0.00 . 1 . . . . . 16 THR N . 52221 1 63 . 1 . 1 17 17 SER H H 1 8.401 0.00 . 1 . . . . . 17 SER H . 52221 1 64 . 1 . 1 17 17 SER HB2 H 1 4.245 0.00 . 1 . . . . . 17 SER HB . 52221 1 65 . 1 . 1 17 17 SER HB3 H 1 4.245 0.00 . 1 . . . . . 17 SER HB . 52221 1 66 . 1 . 1 17 17 SER CA C 13 58.434 0.00 . 1 . . . . . 17 SER CA . 52221 1 67 . 1 . 1 17 17 SER N N 15 118.146 0.01 . 1 . . . . . 17 SER N . 52221 1 68 . 1 . 1 18 18 GLN HA H 1 4.372 0.00 . 1 . . . . . 18 GLN HA . 52221 1 69 . 1 . 1 18 18 GLN HB2 H 1 2.128 0.00 . 1 . . . . . 18 GLN HB2 . 52221 1 70 . 1 . 1 18 18 GLN HB3 H 1 1.940 0.00 . 1 . . . . . 18 GLN HB3 . 52221 1 71 . 1 . 1 18 18 GLN C C 13 175.989 0.00 . 1 . . . . . 18 GLN C . 52221 1 72 . 1 . 1 18 18 GLN CA C 13 55.729 0.02 . 1 . . . . . 18 GLN CA . 52221 1 73 . 1 . 1 18 18 GLN CB C 13 29.728 0.00 . 1 . . . . . 18 GLN CB . 52221 1 74 . 1 . 1 19 19 GLY H H 1 8.294 0.00 . 1 . . . . . 19 GLY H . 52221 1 75 . 1 . 1 19 19 GLY C C 13 176.001 0.00 . 1 . . . . . 19 GLY C . 52221 1 76 . 1 . 1 19 19 GLY CA C 13 44.531 0.00 . 1 . . . . . 19 GLY CA . 52221 1 77 . 1 . 1 19 19 GLY N N 15 110.193 0.00 . 1 . . . . . 19 GLY N . 52221 1 78 . 1 . 1 20 20 PRO HA H 1 4.386 0.00 . 1 . . . . . 20 PRO HA . 52221 1 79 . 1 . 1 20 20 PRO HB2 H 1 2.248 0.00 . 1 . . . . . 20 PRO HB2 . 52221 1 80 . 1 . 1 20 20 PRO HB3 H 1 1.915 0.00 . 1 . . . . . 20 PRO HB3 . 52221 1 81 . 1 . 1 20 20 PRO C C 13 177.204 0.00 . 1 . . . . . 20 PRO C . 52221 1 82 . 1 . 1 20 20 PRO CA C 13 63.191 0.02 . 1 . . . . . 20 PRO CA . 52221 1 83 . 1 . 1 20 20 PRO CB C 13 32.093 0.00 . 1 . . . . . 20 PRO CB . 52221 1 84 . 1 . 1 21 21 ALA H H 1 8.555 0.00 . 1 . . . . . 21 ALA H . 52221 1 85 . 1 . 1 21 21 ALA HA H 1 4.276 0.00 . 1 . . . . . 21 ALA HA . 52221 1 86 . 1 . 1 21 21 ALA HB1 H 1 1.380 0.00 . 1 . . . . . 21 ALA HB . 52221 1 87 . 1 . 1 21 21 ALA HB2 H 1 1.380 0.00 . 1 . . . . . 21 ALA HB . 52221 1 88 . 1 . 1 21 21 ALA HB3 H 1 1.380 0.00 . 1 . . . . . 21 ALA HB . 52221 1 89 . 1 . 1 21 21 ALA C C 13 178.182 0.01 . 1 . . . . . 21 ALA C . 52221 1 90 . 1 . 1 21 21 ALA CA C 13 52.907 0.01 . 1 . . . . . 21 ALA CA . 52221 1 91 . 1 . 1 21 21 ALA CB C 13 18.941 0.00 . 1 . . . . . 21 ALA CB . 52221 1 92 . 1 . 1 21 21 ALA N N 15 124.603 0.01 . 1 . . . . . 21 ALA N . 52221 1 93 . 1 . 1 22 22 SER H H 1 8.289 0.00 . 1 . . . . . 22 SER H . 52221 1 94 . 1 . 1 22 22 SER HA H 1 4.375 0.00 . 1 . . . . . 22 SER HA . 52221 1 95 . 1 . 1 22 22 SER HB3 H 1 3.878 0.05 . 1 . . . . . 22 SER HB3 . 52221 1 96 . 1 . 1 22 22 SER C C 13 175.363 0.01 . 1 . . . . . 22 SER C . 52221 1 97 . 1 . 1 22 22 SER CA C 13 58.630 0.01 . 1 . . . . . 22 SER CA . 52221 1 98 . 1 . 1 22 22 SER CB C 13 63.745 0.00 . 1 . . . . . 22 SER CB . 52221 1 99 . 1 . 1 22 22 SER N N 15 114.502 0.01 . 1 . . . . . 22 SER N . 52221 1 100 . 1 . 1 23 23 GLU H H 1 8.499 0.00 . 1 . . . . . 23 GLU H . 52221 1 101 . 1 . 1 23 23 GLU HA H 1 4.248 0.00 . 1 . . . . . 23 GLU HA . 52221 1 102 . 1 . 1 23 23 GLU C C 13 177.320 0.00 . 1 . . . . . 23 GLU C . 52221 1 103 . 1 . 1 23 23 GLU CA C 13 57.453 0.00 . 1 . . . . . 23 GLU CA . 52221 1 104 . 1 . 1 23 23 GLU CB C 13 29.971 0.00 . 1 . . . . . 23 GLU CB . 52221 1 105 . 1 . 1 23 23 GLU N N 15 123.124 0.02 . 1 . . . . . 23 GLU N . 52221 1 106 . 1 . 1 24 24 GLN H H 1 8.341 0.00 . 1 . . . . . 24 GLN H . 52221 1 107 . 1 . 1 24 24 GLN CA C 13 57.139 0.28 . 1 . . . . . 24 GLN CA . 52221 1 108 . 1 . 1 24 24 GLN N N 15 119.349 0.02 . 1 . . . . . 24 GLN N . 52221 1 109 . 1 . 1 26 26 THR C C 13 173.284 0.00 . 1 . . . . . 26 THR C . 52221 1 110 . 1 . 1 27 27 LEU H H 1 8.577 0.00 . 1 . . . . . 27 LEU H . 52221 1 111 . 1 . 1 27 27 LEU C C 13 176.910 0.00 . 1 . . . . . 27 LEU C . 52221 1 112 . 1 . 1 27 27 LEU CA C 13 54.175 0.00 . 1 . . . . . 27 LEU CA . 52221 1 113 . 1 . 1 27 27 LEU N N 15 127.289 0.01 . 1 . . . . . 27 LEU N . 52221 1 114 . 1 . 1 28 28 VAL H H 1 9.743 0.00 . 1 . . . . . 28 VAL H . 52221 1 115 . 1 . 1 28 28 VAL C C 13 174.121 0.00 . 1 . . . . . 28 VAL C . 52221 1 116 . 1 . 1 28 28 VAL N N 15 115.846 0.00 . 1 . . . . . 28 VAL N . 52221 1 117 . 1 . 1 29 29 ARG H H 1 9.259 0.01 . 1 . . . . . 29 ARG H . 52221 1 118 . 1 . 1 29 29 ARG N N 15 122.164 0.02 . 1 . . . . . 29 ARG N . 52221 1 119 . 1 . 1 30 30 PRO C C 13 175.764 0.00 . 1 . . . . . 30 PRO C . 52221 1 120 . 1 . 1 31 31 LYS H H 1 8.393 0.00 . 1 . . . . . 31 LYS H . 52221 1 121 . 1 . 1 31 31 LYS N N 15 123.325 0.01 . 1 . . . . . 31 LYS N . 52221 1 122 . 1 . 1 32 32 PRO C C 13 178.258 0.00 . 1 . . . . . 32 PRO C . 52221 1 123 . 1 . 1 33 33 LEU H H 1 8.893 0.00 . 1 . . . . . 33 LEU H . 52221 1 124 . 1 . 1 33 33 LEU C C 13 175.719 0.00 . 1 . . . . . 33 LEU C . 52221 1 125 . 1 . 1 33 33 LEU CA C 13 55.667 0.00 . 1 . . . . . 33 LEU CA . 52221 1 126 . 1 . 1 33 33 LEU CB C 13 31.195 0.00 . 1 . . . . . 33 LEU CB . 52221 1 127 . 1 . 1 33 33 LEU N N 15 121.183 0.01 . 1 . . . . . 33 LEU N . 52221 1 128 . 1 . 1 34 34 LEU H H 1 7.348 0.00 . 1 . . . . . 34 LEU H . 52221 1 129 . 1 . 1 34 34 LEU C C 13 178.757 0.00 . 1 . . . . . 34 LEU C . 52221 1 130 . 1 . 1 34 34 LEU CA C 13 55.575 0.00 . 1 . . . . . 34 LEU CA . 52221 1 131 . 1 . 1 34 34 LEU N N 15 118.106 0.01 . 1 . . . . . 34 LEU N . 52221 1 132 . 1 . 1 35 35 LEU H H 1 8.582 0.00 . 1 . . . . . 35 LEU H . 52221 1 133 . 1 . 1 35 35 LEU C C 13 176.076 0.00 . 1 . . . . . 35 LEU C . 52221 1 134 . 1 . 1 35 35 LEU CA C 13 56.175 0.00 . 1 . . . . . 35 LEU CA . 52221 1 135 . 1 . 1 35 35 LEU CB C 13 30.378 0.00 . 1 . . . . . 35 LEU CB . 52221 1 136 . 1 . 1 35 35 LEU N N 15 119.797 0.00 . 1 . . . . . 35 LEU N . 52221 1 137 . 1 . 1 36 36 LYS H H 1 7.956 0.00 . 1 . . . . . 36 LYS H . 52221 1 138 . 1 . 1 36 36 LYS C C 13 179.293 0.00 . 1 . . . . . 36 LYS C . 52221 1 139 . 1 . 1 36 36 LYS CA C 13 63.752 0.00 . 1 . . . . . 36 LYS CA . 52221 1 140 . 1 . 1 36 36 LYS N N 15 118.209 0.00 . 1 . . . . . 36 LYS N . 52221 1 141 . 1 . 1 37 37 LEU H H 1 7.387 0.00 . 1 . . . . . 37 LEU H . 52221 1 142 . 1 . 1 37 37 LEU C C 13 179.991 0.00 . 1 . . . . . 37 LEU C . 52221 1 143 . 1 . 1 37 37 LEU CA C 13 57.325 1.70 . 1 . . . . . 37 LEU CA . 52221 1 144 . 1 . 1 37 37 LEU CB C 13 30.279 0.00 . 1 . . . . . 37 LEU CB . 52221 1 145 . 1 . 1 37 37 LEU N N 15 121.298 0.01 . 1 . . . . . 37 LEU N . 52221 1 146 . 1 . 1 38 38 LEU H H 1 8.282 0.02 . 1 . . . . . 38 LEU H . 52221 1 147 . 1 . 1 38 38 LEU C C 13 179.175 0.00 . 1 . . . . . 38 LEU C . 52221 1 148 . 1 . 1 38 38 LEU CA C 13 57.935 0.00 . 1 . . . . . 38 LEU CA . 52221 1 149 . 1 . 1 38 38 LEU N N 15 120.480 0.02 . 1 . . . . . 38 LEU N . 52221 1 150 . 1 . 1 39 39 LYS H H 1 8.817 0.00 . 1 . . . . . 39 LYS H . 52221 1 151 . 1 . 1 39 39 LYS C C 13 180.329 0.00 . 1 . . . . . 39 LYS C . 52221 1 152 . 1 . 1 39 39 LYS CA C 13 59.343 0.00 . 1 . . . . . 39 LYS CA . 52221 1 153 . 1 . 1 39 39 LYS N N 15 118.040 0.01 . 1 . . . . . 39 LYS N . 52221 1 154 . 1 . 1 40 40 SER H H 1 7.900 0.00 . 1 . . . . . 40 SER H . 52221 1 155 . 1 . 1 40 40 SER C C 13 175.364 0.00 . 1 . . . . . 40 SER C . 52221 1 156 . 1 . 1 40 40 SER CA C 13 62.356 0.61 . 1 . . . . . 40 SER CA . 52221 1 157 . 1 . 1 40 40 SER N N 15 116.805 0.00 . 1 . . . . . 40 SER N . 52221 1 158 . 1 . 1 41 41 VAL H H 1 7.265 0.00 . 1 . . . . . 41 VAL H . 52221 1 159 . 1 . 1 41 41 VAL C C 13 175.628 0.00 . 1 . . . . . 41 VAL C . 52221 1 160 . 1 . 1 41 41 VAL CA C 13 60.490 0.00 . 1 . . . . . 41 VAL CA . 52221 1 161 . 1 . 1 41 41 VAL N N 15 112.642 0.02 . 1 . . . . . 41 VAL N . 52221 1 162 . 1 . 1 42 42 GLY H H 1 7.492 0.00 . 1 . . . . . 42 GLY H . 52221 1 163 . 1 . 1 42 42 GLY C C 13 174.494 0.00 . 1 . . . . . 42 GLY C . 52221 1 164 . 1 . 1 42 42 GLY CA C 13 45.579 0.00 . 1 . . . . . 42 GLY CA . 52221 1 165 . 1 . 1 42 42 GLY N N 15 106.110 0.01 . 1 . . . . . 42 GLY N . 52221 1 166 . 1 . 1 43 43 ALA H H 1 7.332 0.00 . 1 . . . . . 43 ALA H . 52221 1 167 . 1 . 1 43 43 ALA C C 13 178.146 0.00 . 1 . . . . . 43 ALA C . 52221 1 168 . 1 . 1 43 43 ALA CA C 13 53.297 0.00 . 1 . . . . . 43 ALA CA . 52221 1 169 . 1 . 1 43 43 ALA CB C 13 18.468 0.00 . 1 . . . . . 43 ALA CB . 52221 1 170 . 1 . 1 43 43 ALA N N 15 124.988 0.01 . 1 . . . . . 43 ALA N . 52221 1 171 . 1 . 1 44 44 GLN H H 1 8.806 0.00 . 1 . . . . . 44 GLN H . 52221 1 172 . 1 . 1 44 44 GLN N N 15 117.879 0.01 . 1 . . . . . 44 GLN N . 52221 1 173 . 1 . 1 46 46 ASP C C 13 175.724 0.00 . 1 . . . . . 46 ASP C . 52221 1 174 . 1 . 1 46 46 ASP CB C 13 42.332 0.00 . 1 . . . . . 46 ASP CB . 52221 1 175 . 1 . 1 47 47 THR H H 1 6.996 0.00 . 1 . . . . . 47 THR H . 52221 1 176 . 1 . 1 47 47 THR C C 13 172.322 0.00 . 1 . . . . . 47 THR C . 52221 1 177 . 1 . 1 47 47 THR CA C 13 60.333 0.00 . 1 . . . . . 47 THR CA . 52221 1 178 . 1 . 1 47 47 THR N N 15 110.623 0.01 . 1 . . . . . 47 THR N . 52221 1 179 . 1 . 1 48 48 TYR H H 1 8.756 0.00 . 1 . . . . . 48 TYR H . 52221 1 180 . 1 . 1 48 48 TYR C C 13 175.869 0.00 . 1 . . . . . 48 TYR C . 52221 1 181 . 1 . 1 48 48 TYR CA C 13 57.465 0.00 . 1 . . . . . 48 TYR CA . 52221 1 182 . 1 . 1 48 48 TYR N N 15 119.266 0.02 . 1 . . . . . 48 TYR N . 52221 1 183 . 1 . 1 49 49 THR H H 1 9.075 0.00 . 1 . . . . . 49 THR H . 52221 1 184 . 1 . 1 49 49 THR N N 15 110.703 0.01 . 1 . . . . . 49 THR N . 52221 1 185 . 1 . 1 50 50 MET C C 13 178.248 0.00 . 1 . . . . . 50 MET C . 52221 1 186 . 1 . 1 51 51 LYS H H 1 8.446 0.00 . 1 . . . . . 51 LYS H . 52221 1 187 . 1 . 1 51 51 LYS C C 13 179.784 0.00 . 1 . . . . . 51 LYS C . 52221 1 188 . 1 . 1 51 51 LYS N N 15 117.990 0.01 . 1 . . . . . 51 LYS N . 52221 1 189 . 1 . 1 52 52 GLU H H 1 7.912 0.00 . 1 . . . . . 52 GLU H . 52221 1 190 . 1 . 1 52 52 GLU C C 13 177.361 0.00 . 1 . . . . . 52 GLU C . 52221 1 191 . 1 . 1 52 52 GLU N N 15 119.757 0.01 . 1 . . . . . 52 GLU N . 52221 1 192 . 1 . 1 53 53 VAL H H 1 8.323 0.00 . 1 . . . . . 53 VAL H . 52221 1 193 . 1 . 1 53 53 VAL C C 13 175.101 0.06 . 1 . . . . . 53 VAL C . 52221 1 194 . 1 . 1 53 53 VAL CA C 13 56.709 0.03 . 1 . . . . . 53 VAL CA . 52221 1 195 . 1 . 1 53 53 VAL CB C 13 30.190 0.00 . 1 . . . . . 53 VAL CB . 52221 1 196 . 1 . 1 53 53 VAL N N 15 119.609 0.01 . 1 . . . . . 53 VAL N . 52221 1 197 . 1 . 1 54 54 LEU H H 1 8.349 0.03 . 1 . . . . . 54 LEU H . 52221 1 198 . 1 . 1 54 54 LEU C C 13 179.565 0.00 . 1 . . . . . 54 LEU C . 52221 1 199 . 1 . 1 54 54 LEU CA C 13 56.003 2.78 . 1 . . . . . 54 LEU CA . 52221 1 200 . 1 . 1 54 54 LEU N N 15 119.057 0.01 . 1 . . . . . 54 LEU N . 52221 1 201 . 1 . 1 55 55 PHE H H 1 8.117 0.00 . 1 . . . . . 55 PHE H . 52221 1 202 . 1 . 1 55 55 PHE C C 13 177.885 0.00 . 1 . . . . . 55 PHE C . 52221 1 203 . 1 . 1 55 55 PHE N N 15 121.783 0.00 . 1 . . . . . 55 PHE N . 52221 1 204 . 1 . 1 56 56 TYR H H 1 8.631 0.00 . 1 . . . . . 56 TYR H . 52221 1 205 . 1 . 1 56 56 TYR C C 13 177.425 0.00 . 1 . . . . . 56 TYR C . 52221 1 206 . 1 . 1 56 56 TYR CA C 13 58.170 0.00 . 1 . . . . . 56 TYR CA . 52221 1 207 . 1 . 1 56 56 TYR N N 15 120.106 0.01 . 1 . . . . . 56 TYR N . 52221 1 208 . 1 . 1 57 57 LEU H H 1 9.044 0.00 . 1 . . . . . 57 LEU H . 52221 1 209 . 1 . 1 57 57 LEU C C 13 178.907 0.00 . 1 . . . . . 57 LEU C . 52221 1 210 . 1 . 1 57 57 LEU N N 15 121.812 0.00 . 1 . . . . . 57 LEU N . 52221 1 211 . 1 . 1 58 58 GLY H H 1 8.255 0.00 . 1 . . . . . 58 GLY H . 52221 1 212 . 1 . 1 58 58 GLY C C 13 179.041 0.00 . 1 . . . . . 58 GLY C . 52221 1 213 . 1 . 1 58 58 GLY N N 15 106.041 0.01 . 1 . . . . . 58 GLY N . 52221 1 214 . 1 . 1 59 59 GLN H H 1 7.676 0.00 . 1 . . . . . 59 GLN H . 52221 1 215 . 1 . 1 59 59 GLN C C 13 178.871 0.00 . 1 . . . . . 59 GLN C . 52221 1 216 . 1 . 1 59 59 GLN N N 15 120.444 0.01 . 1 . . . . . 59 GLN N . 52221 1 217 . 1 . 1 60 60 TYR H H 1 8.803 0.00 . 1 . . . . . 60 TYR H . 52221 1 218 . 1 . 1 60 60 TYR N N 15 124.388 0.00 . 1 . . . . . 60 TYR N . 52221 1 219 . 1 . 1 61 61 ILE C C 13 177.562 0.00 . 1 . . . . . 61 ILE C . 52221 1 220 . 1 . 1 62 62 MET H H 1 7.857 0.00 . 1 . . . . . 62 MET H . 52221 1 221 . 1 . 1 62 62 MET C C 13 179.993 0.00 . 1 . . . . . 62 MET C . 52221 1 222 . 1 . 1 62 62 MET N N 15 115.597 0.01 . 1 . . . . . 62 MET N . 52221 1 223 . 1 . 1 63 63 THR H H 1 8.599 0.00 . 1 . . . . . 63 THR H . 52221 1 224 . 1 . 1 63 63 THR C C 13 177.719 0.00 . 1 . . . . . 63 THR C . 52221 1 225 . 1 . 1 63 63 THR N N 15 116.194 0.01 . 1 . . . . . 63 THR N . 52221 1 226 . 1 . 1 64 64 LYS H H 1 7.896 0.00 . 1 . . . . . 64 LYS H . 52221 1 227 . 1 . 1 64 64 LYS C C 13 174.749 0.00 . 1 . . . . . 64 LYS C . 52221 1 228 . 1 . 1 64 64 LYS CA C 13 59.807 0.00 . 1 . . . . . 64 LYS CA . 52221 1 229 . 1 . 1 64 64 LYS N N 15 118.164 0.00 . 1 . . . . . 64 LYS N . 52221 1 230 . 1 . 1 65 65 ARG H H 1 7.608 0.00 . 1 . . . . . 65 ARG H . 52221 1 231 . 1 . 1 65 65 ARG C C 13 176.065 0.00 . 1 . . . . . 65 ARG C . 52221 1 232 . 1 . 1 65 65 ARG CA C 13 56.755 0.00 . 1 . . . . . 65 ARG CA . 52221 1 233 . 1 . 1 65 65 ARG N N 15 116.025 0.01 . 1 . . . . . 65 ARG N . 52221 1 234 . 1 . 1 66 66 LEU H H 1 7.607 0.01 . 1 . . . . . 66 LEU H . 52221 1 235 . 1 . 1 66 66 LEU C C 13 176.414 0.00 . 1 . . . . . 66 LEU C . 52221 1 236 . 1 . 1 66 66 LEU N N 15 114.660 0.01 . 1 . . . . . 66 LEU N . 52221 1 237 . 1 . 1 67 67 TYR H H 1 6.973 0.00 . 1 . . . . . 67 TYR H . 52221 1 238 . 1 . 1 67 67 TYR C C 13 176.226 0.00 . 1 . . . . . 67 TYR C . 52221 1 239 . 1 . 1 67 67 TYR N N 15 114.742 0.00 . 1 . . . . . 67 TYR N . 52221 1 240 . 1 . 1 68 68 ASP H H 1 8.684 0.00 . 1 . . . . . 68 ASP H . 52221 1 241 . 1 . 1 68 68 ASP C C 13 176.649 0.00 . 1 . . . . . 68 ASP C . 52221 1 242 . 1 . 1 68 68 ASP N N 15 123.803 0.01 . 1 . . . . . 68 ASP N . 52221 1 243 . 1 . 1 69 69 GLU H H 1 8.643 0.00 . 1 . . . . . 69 GLU H . 52221 1 244 . 1 . 1 69 69 GLU C C 13 177.350 0.00 . 1 . . . . . 69 GLU C . 52221 1 245 . 1 . 1 69 69 GLU CA C 13 59.136 0.05 . 1 . . . . . 69 GLU CA . 52221 1 246 . 1 . 1 69 69 GLU CB C 13 30.048 0.00 . 1 . . . . . 69 GLU CB . 52221 1 247 . 1 . 1 69 69 GLU N N 15 123.913 0.01 . 1 . . . . . 69 GLU N . 52221 1 248 . 1 . 1 70 70 LYS H H 1 8.276 0.00 . 1 . . . . . 70 LYS H . 52221 1 249 . 1 . 1 70 70 LYS C C 13 177.158 0.00 . 1 . . . . . 70 LYS C . 52221 1 250 . 1 . 1 70 70 LYS CA C 13 57.035 0.03 . 1 . . . . . 70 LYS CA . 52221 1 251 . 1 . 1 70 70 LYS N N 15 116.722 0.04 . 1 . . . . . 70 LYS N . 52221 1 252 . 1 . 1 71 71 GLN H H 1 8.434 0.00 . 1 . . . . . 71 GLN H . 52221 1 253 . 1 . 1 71 71 GLN C C 13 176.601 0.00 . 1 . . . . . 71 GLN C . 52221 1 254 . 1 . 1 71 71 GLN N N 15 120.894 0.03 . 1 . . . . . 71 GLN N . 52221 1 255 . 1 . 1 72 72 GLN H H 1 7.840 0.00 . 1 . . . . . 72 GLN H . 52221 1 256 . 1 . 1 72 72 GLN C C 13 174.632 0.00 . 1 . . . . . 72 GLN C . 52221 1 257 . 1 . 1 72 72 GLN CA C 13 55.561 0.00 . 1 . . . . . 72 GLN CA . 52221 1 258 . 1 . 1 72 72 GLN N N 15 118.616 0.00 . 1 . . . . . 72 GLN N . 52221 1 259 . 1 . 1 73 73 HIS H H 1 7.859 0.00 . 1 . . . . . 73 HIS H . 52221 1 260 . 1 . 1 73 73 HIS C C 13 173.605 0.00 . 1 . . . . . 73 HIS C . 52221 1 261 . 1 . 1 73 73 HIS N N 15 112.798 0.00 . 1 . . . . . 73 HIS N . 52221 1 262 . 1 . 1 74 74 ILE H H 1 7.735 0.00 . 1 . . . . . 74 ILE H . 52221 1 263 . 1 . 1 74 74 ILE C C 13 173.829 0.00 . 1 . . . . . 74 ILE C . 52221 1 264 . 1 . 1 74 74 ILE N N 15 122.419 0.00 . 1 . . . . . 74 ILE N . 52221 1 265 . 1 . 1 75 75 VAL H H 1 8.397 0.00 . 1 . . . . . 75 VAL H . 52221 1 266 . 1 . 1 75 75 VAL C C 13 174.627 0.00 . 1 . . . . . 75 VAL C . 52221 1 267 . 1 . 1 75 75 VAL N N 15 126.362 0.01 . 1 . . . . . 75 VAL N . 52221 1 268 . 1 . 1 76 76 TYR H H 1 8.413 0.00 . 1 . . . . . 76 TYR H . 52221 1 269 . 1 . 1 76 76 TYR C C 13 175.299 0.00 . 1 . . . . . 76 TYR C . 52221 1 270 . 1 . 1 76 76 TYR N N 15 125.978 0.01 . 1 . . . . . 76 TYR N . 52221 1 271 . 1 . 1 77 77 CYS H H 1 8.392 0.00 . 1 . . . . . 77 CYS H . 52221 1 272 . 1 . 1 77 77 CYS C C 13 173.761 0.00 . 1 . . . . . 77 CYS C . 52221 1 273 . 1 . 1 77 77 CYS N N 15 117.558 0.00 . 1 . . . . . 77 CYS N . 52221 1 274 . 1 . 1 78 78 SER H H 1 7.658 0.00 . 1 . . . . . 78 SER H . 52221 1 275 . 1 . 1 78 78 SER C C 13 174.746 0.00 . 1 . . . . . 78 SER C . 52221 1 276 . 1 . 1 78 78 SER CA C 13 60.367 0.00 . 1 . . . . . 78 SER CA . 52221 1 277 . 1 . 1 78 78 SER N N 15 116.660 0.00 . 1 . . . . . 78 SER N . 52221 1 278 . 1 . 1 79 79 ASN H H 1 8.762 0.00 . 1 . . . . . 79 ASN H . 52221 1 279 . 1 . 1 79 79 ASN C C 13 172.980 0.00 . 1 . . . . . 79 ASN C . 52221 1 280 . 1 . 1 79 79 ASN CB C 13 38.054 0.00 . 1 . . . . . 79 ASN CB . 52221 1 281 . 1 . 1 79 79 ASN N N 15 118.144 0.01 . 1 . . . . . 79 ASN N . 52221 1 282 . 1 . 1 80 80 ASP H H 1 7.663 0.00 . 1 . . . . . 80 ASP H . 52221 1 283 . 1 . 1 80 80 ASP CA C 13 53.248 0.00 . 1 . . . . . 80 ASP CA . 52221 1 284 . 1 . 1 80 80 ASP N N 15 118.511 0.01 . 1 . . . . . 80 ASP N . 52221 1 285 . 1 . 1 81 81 LEU C C 13 178.057 0.00 . 1 . . . . . 81 LEU C . 52221 1 286 . 1 . 1 82 82 LEU H H 1 9.883 0.00 . 1 . . . . . 82 LEU H . 52221 1 287 . 1 . 1 82 82 LEU C C 13 178.291 0.00 . 1 . . . . . 82 LEU C . 52221 1 288 . 1 . 1 82 82 LEU N N 15 118.614 0.01 . 1 . . . . . 82 LEU N . 52221 1 289 . 1 . 1 83 83 GLY H H 1 7.773 0.00 . 1 . . . . . 83 GLY H . 52221 1 290 . 1 . 1 83 83 GLY C C 13 177.230 0.00 . 1 . . . . . 83 GLY C . 52221 1 291 . 1 . 1 83 83 GLY N N 15 106.591 0.00 . 1 . . . . . 83 GLY N . 52221 1 292 . 1 . 1 84 84 ASP H H 1 7.516 0.00 . 1 . . . . . 84 ASP H . 52221 1 293 . 1 . 1 84 84 ASP C C 13 178.727 0.00 . 1 . . . . . 84 ASP C . 52221 1 294 . 1 . 1 84 84 ASP CA C 13 56.836 0.00 . 1 . . . . . 84 ASP CA . 52221 1 295 . 1 . 1 84 84 ASP N N 15 122.950 0.01 . 1 . . . . . 84 ASP N . 52221 1 296 . 1 . 1 85 85 LEU H H 1 8.102 0.00 . 1 . . . . . 85 LEU H . 52221 1 297 . 1 . 1 85 85 LEU C C 13 177.701 0.00 . 1 . . . . . 85 LEU C . 52221 1 298 . 1 . 1 85 85 LEU N N 15 119.007 0.00 . 1 . . . . . 85 LEU N . 52221 1 299 . 1 . 1 86 86 PHE H H 1 8.437 0.00 . 1 . . . . . 86 PHE H . 52221 1 300 . 1 . 1 86 86 PHE C C 13 176.734 0.00 . 1 . . . . . 86 PHE C . 52221 1 301 . 1 . 1 86 86 PHE N N 15 117.826 0.02 . 1 . . . . . 86 PHE N . 52221 1 302 . 1 . 1 87 87 GLY H H 1 8.274 0.00 . 1 . . . . . 87 GLY H . 52221 1 303 . 1 . 1 87 87 GLY C C 13 174.055 0.00 . 1 . . . . . 87 GLY C . 52221 1 304 . 1 . 1 87 87 GLY CA C 13 46.448 0.00 . 1 . . . . . 87 GLY CA . 52221 1 305 . 1 . 1 87 87 GLY N N 15 108.391 0.01 . 1 . . . . . 87 GLY N . 52221 1 306 . 1 . 1 88 88 VAL H H 1 7.125 0.00 . 1 . . . . . 88 VAL H . 52221 1 307 . 1 . 1 88 88 VAL CA C 13 56.993 0.00 . 1 . . . . . 88 VAL CA . 52221 1 308 . 1 . 1 88 88 VAL N N 15 108.482 0.01 . 1 . . . . . 88 VAL N . 52221 1 309 . 1 . 1 89 89 PRO C C 13 174.513 0.00 . 1 . . . . . 89 PRO C . 52221 1 310 . 1 . 1 90 90 SER H H 1 7.210 0.01 . 1 . . . . . 90 SER H . 52221 1 311 . 1 . 1 90 90 SER CA C 13 56.720 0.00 . 1 . . . . . 90 SER CA . 52221 1 312 . 1 . 1 90 90 SER N N 15 111.051 0.02 . 1 . . . . . 90 SER N . 52221 1 313 . 1 . 1 91 91 PHE C C 13 171.352 0.00 . 1 . . . . . 91 PHE C . 52221 1 314 . 1 . 1 92 92 SER H H 1 8.815 0.00 . 1 . . . . . 92 SER H . 52221 1 315 . 1 . 1 92 92 SER C C 13 177.999 0.00 . 1 . . . . . 92 SER C . 52221 1 316 . 1 . 1 92 92 SER N N 15 112.816 0.01 . 1 . . . . . 92 SER N . 52221 1 317 . 1 . 1 93 93 VAL H H 1 9.459 0.00 . 1 . . . . . 93 VAL H . 52221 1 318 . 1 . 1 93 93 VAL N N 15 122.788 0.01 . 1 . . . . . 93 VAL N . 52221 1 319 . 1 . 1 94 94 LYS H H 1 8.055 0.00 . 1 . . . . . 94 LYS H . 52221 1 320 . 1 . 1 94 94 LYS C C 13 177.837 0.00 . 1 . . . . . 94 LYS C . 52221 1 321 . 1 . 1 94 94 LYS N N 15 116.542 0.00 . 1 . . . . . 94 LYS N . 52221 1 322 . 1 . 1 95 95 GLU H H 1 7.486 0.00 . 1 . . . . . 95 GLU H . 52221 1 323 . 1 . 1 95 95 GLU C C 13 176.391 0.00 . 1 . . . . . 95 GLU C . 52221 1 324 . 1 . 1 95 95 GLU N N 15 120.487 0.01 . 1 . . . . . 95 GLU N . 52221 1 325 . 1 . 1 96 96 HIS H H 1 7.627 0.00 . 1 . . . . . 96 HIS H . 52221 1 326 . 1 . 1 96 96 HIS C C 13 179.048 0.00 . 1 . . . . . 96 HIS C . 52221 1 327 . 1 . 1 96 96 HIS N N 15 120.804 0.00 . 1 . . . . . 96 HIS N . 52221 1 328 . 1 . 1 97 97 ARG H H 1 8.846 0.00 . 1 . . . . . 97 ARG H . 52221 1 329 . 1 . 1 97 97 ARG C C 13 176.698 0.00 . 1 . . . . . 97 ARG C . 52221 1 330 . 1 . 1 97 97 ARG N N 15 118.559 0.01 . 1 . . . . . 97 ARG N . 52221 1 331 . 1 . 1 98 98 LYS H H 1 7.792 0.00 . 1 . . . . . 98 LYS H . 52221 1 332 . 1 . 1 98 98 LYS C C 13 178.760 0.00 . 1 . . . . . 98 LYS C . 52221 1 333 . 1 . 1 98 98 LYS N N 15 120.672 0.00 . 1 . . . . . 98 LYS N . 52221 1 334 . 1 . 1 99 99 ILE H H 1 7.957 0.00 . 1 . . . . . 99 ILE H . 52221 1 335 . 1 . 1 99 99 ILE N N 15 119.558 0.00 . 1 . . . . . 99 ILE N . 52221 1 336 . 1 . 1 100 100 TYR C C 13 177.437 0.00 . 1 . . . . . 100 TYR C . 52221 1 337 . 1 . 1 101 101 THR H H 1 7.952 0.00 . 1 . . . . . 101 THR H . 52221 1 338 . 1 . 1 101 101 THR C C 13 178.392 0.00 . 1 . . . . . 101 THR C . 52221 1 339 . 1 . 1 101 101 THR N N 15 114.356 0.02 . 1 . . . . . 101 THR N . 52221 1 340 . 1 . 1 102 102 MET H H 1 7.558 0.00 . 1 . . . . . 102 MET H . 52221 1 341 . 1 . 1 102 102 MET N N 15 118.797 0.01 . 1 . . . . . 102 MET N . 52221 1 342 . 1 . 1 103 103 ILE C C 13 178.616 0.00 . 1 . . . . . 103 ILE C . 52221 1 343 . 1 . 1 104 104 TYR H H 1 8.772 0.00 . 1 . . . . . 104 TYR H . 52221 1 344 . 1 . 1 104 104 TYR N N 15 119.906 0.01 . 1 . . . . . 104 TYR N . 52221 1 345 . 1 . 1 105 105 ARG H H 1 7.095 0.00 . 1 . . . . . 105 ARG H . 52221 1 346 . 1 . 1 105 105 ARG N N 15 115.114 0.00 . 1 . . . . . 105 ARG N . 52221 1 347 . 1 . 1 106 106 ASN C C 13 175.094 0.00 . 1 . . . . . 106 ASN C . 52221 1 348 . 1 . 1 107 107 LEU H H 1 8.479 0.00 . 1 . . . . . 107 LEU H . 52221 1 349 . 1 . 1 107 107 LEU N N 15 129.030 0.00 . 1 . . . . . 107 LEU N . 52221 1 350 . 1 . 1 109 109 VAL C C 13 176.151 0.00 . 1 . . . . . 109 VAL C . 52221 1 351 . 1 . 1 110 110 VAL H H 1 8.461 0.00 . 1 . . . . . 110 VAL H . 52221 1 352 . 1 . 1 110 110 VAL C C 13 175.570 0.00 . 1 . . . . . 110 VAL C . 52221 1 353 . 1 . 1 110 110 VAL CA C 13 62.853 0.00 . 1 . . . . . 110 VAL CA . 52221 1 354 . 1 . 1 110 110 VAL N N 15 126.804 0.01 . 1 . . . . . 110 VAL N . 52221 1 355 . 1 . 1 111 111 ASN H H 1 8.620 0.00 . 1 . . . . . 111 ASN H . 52221 1 356 . 1 . 1 111 111 ASN HA H 1 4.730 0.00 . 1 . . . . . 111 ASN HA . 52221 1 357 . 1 . 1 111 111 ASN HB2 H 1 2.847 0.00 . 1 . . . . . 111 ASN HB2 . 52221 1 358 . 1 . 1 111 111 ASN HB3 H 1 2.762 0.00 . 1 . . . . . 111 ASN HB3 . 52221 1 359 . 1 . 1 111 111 ASN C C 13 175.056 0.00 . 1 . . . . . 111 ASN C . 52221 1 360 . 1 . 1 111 111 ASN CA C 13 53.104 0.01 . 1 . . . . . 111 ASN CA . 52221 1 361 . 1 . 1 111 111 ASN CB C 13 38.877 0.00 . 1 . . . . . 111 ASN CB . 52221 1 362 . 1 . 1 111 111 ASN N N 15 122.873 0.01 . 1 . . . . . 111 ASN N . 52221 1 363 . 1 . 1 112 112 GLN H H 1 8.527 0.00 . 1 . . . . . 112 GLN H . 52221 1 364 . 1 . 1 112 112 GLN HA H 1 4.282 0.00 . 1 . . . . . 112 GLN HA . 52221 1 365 . 1 . 1 112 112 GLN HB2 H 1 2.117 0.00 . 1 . . . . . 112 GLN HB2 . 52221 1 366 . 1 . 1 112 112 GLN HB3 H 1 1.969 0.00 . 1 . . . . . 112 GLN HB3 . 52221 1 367 . 1 . 1 112 112 GLN C C 13 175.870 0.01 . 1 . . . . . 112 GLN C . 52221 1 368 . 1 . 1 112 112 GLN CA C 13 56.286 0.00 . 1 . . . . . 112 GLN CA . 52221 1 369 . 1 . 1 112 112 GLN CB C 13 29.451 0.00 . 1 . . . . . 112 GLN CB . 52221 1 370 . 1 . 1 112 112 GLN N N 15 121.568 0.03 . 1 . . . . . 112 GLN N . 52221 1 371 . 1 . 1 113 113 GLN H H 1 8.493 0.00 . 1 . . . . . 113 GLN H . 52221 1 372 . 1 . 1 113 113 GLN HA H 1 4.299 0.00 . 1 . . . . . 113 GLN HA . 52221 1 373 . 1 . 1 113 113 GLN HB2 H 1 2.098 0.00 . 1 . . . . . 113 GLN HB2 . 52221 1 374 . 1 . 1 113 113 GLN HB3 H 1 1.993 0.00 . 1 . . . . . 113 GLN HB3 . 52221 1 375 . 1 . 1 113 113 GLN C C 13 176.026 0.00 . 1 . . . . . 113 GLN C . 52221 1 376 . 1 . 1 113 113 GLN CA C 13 56.002 0.16 . 1 . . . . . 113 GLN CA . 52221 1 377 . 1 . 1 113 113 GLN CB C 13 29.415 0.00 . 1 . . . . . 113 GLN CB . 52221 1 378 . 1 . 1 113 113 GLN N N 15 121.304 0.01 . 1 . . . . . 113 GLN N . 52221 1 379 . 1 . 1 114 114 GLU H H 1 8.475 0.00 . 1 . . . . . 114 GLU H . 52221 1 380 . 1 . 1 114 114 GLU HA H 1 4.295 0.00 . 1 . . . . . 114 GLU HA . 52221 1 381 . 1 . 1 114 114 GLU HB2 H 1 2.057 0.00 . 1 . . . . . 114 GLU HB2 . 52221 1 382 . 1 . 1 114 114 GLU HB3 H 1 1.937 0.00 . 1 . . . . . 114 GLU HB3 . 52221 1 383 . 1 . 1 114 114 GLU C C 13 176.551 0.00 . 1 . . . . . 114 GLU C . 52221 1 384 . 1 . 1 114 114 GLU CA C 13 56.672 0.02 . 1 . . . . . 114 GLU CA . 52221 1 385 . 1 . 1 114 114 GLU CB C 13 30.355 0.00 . 1 . . . . . 114 GLU CB . 52221 1 386 . 1 . 1 114 114 GLU N N 15 122.290 0.02 . 1 . . . . . 114 GLU N . 52221 1 387 . 1 . 1 115 115 SER H H 1 8.457 0.00 . 1 . . . . . 115 SER H . 52221 1 388 . 1 . 1 115 115 SER HA H 1 4.479 0.00 . 1 . . . . . 115 SER HA . 52221 1 389 . 1 . 1 115 115 SER HB2 H 1 3.864 0.00 . 1 . . . . . 115 SER HB2 . 52221 1 390 . 1 . 1 115 115 SER C C 13 174.743 0.00 . 1 . . . . . 115 SER C . 52221 1 391 . 1 . 1 115 115 SER CA C 13 58.297 0.07 . 1 . . . . . 115 SER CA . 52221 1 392 . 1 . 1 115 115 SER CB C 13 63.908 0.00 . 1 . . . . . 115 SER CB . 52221 1 393 . 1 . 1 115 115 SER N N 15 117.000 0.01 . 1 . . . . . 115 SER N . 52221 1 394 . 1 . 1 116 116 SER H H 1 8.496 0.00 . 1 . . . . . 116 SER H . 52221 1 395 . 1 . 1 116 116 SER HA H 1 4.464 0.00 . 1 . . . . . 116 SER HA . 52221 1 396 . 1 . 1 116 116 SER HB3 H 1 3.873 0.04 . 1 . . . . . 116 SER HB3 . 52221 1 397 . 1 . 1 116 116 SER C C 13 174.391 0.01 . 1 . . . . . 116 SER C . 52221 1 398 . 1 . 1 116 116 SER CA C 13 58.519 0.02 . 1 . . . . . 116 SER CA . 52221 1 399 . 1 . 1 116 116 SER CB C 13 63.825 0.00 . 1 . . . . . 116 SER CB . 52221 1 400 . 1 . 1 116 116 SER N N 15 118.134 0.01 . 1 . . . . . 116 SER N . 52221 1 401 . 1 . 1 117 117 ASP H H 1 8.411 0.00 . 1 . . . . . 117 ASP H . 52221 1 402 . 1 . 1 117 117 ASP HA H 1 4.657 0.00 . 1 . . . . . 117 ASP HA . 52221 1 403 . 1 . 1 117 117 ASP HB2 H 1 2.686 0.00 . 1 . . . . . 117 ASP HB2 . 52221 1 404 . 1 . 1 117 117 ASP HB3 H 1 2.550 0.00 . 1 . . . . . 117 ASP HB3 . 52221 1 405 . 1 . 1 117 117 ASP C C 13 176.488 0.01 . 1 . . . . . 117 ASP C . 52221 1 406 . 1 . 1 117 117 ASP CA C 13 54.385 0.02 . 1 . . . . . 117 ASP CA . 52221 1 407 . 1 . 1 117 117 ASP CB C 13 41.246 0.00 . 1 . . . . . 117 ASP CB . 52221 1 408 . 1 . 1 117 117 ASP N N 15 122.423 0.01 . 1 . . . . . 117 ASP N . 52221 1 409 . 1 . 1 118 118 SER H H 1 8.352 0.00 . 1 . . . . . 118 SER H . 52221 1 410 . 1 . 1 118 118 SER HA H 1 4.403 0.00 . 1 . . . . . 118 SER HA . 52221 1 411 . 1 . 1 118 118 SER HB2 H 1 3.930 0.00 . 1 . . . . . 118 SER HB2 . 52221 1 412 . 1 . 1 118 118 SER HB3 H 1 3.872 0.00 . 1 . . . . . 118 SER HB3 . 52221 1 413 . 1 . 1 118 118 SER C C 13 175.299 0.01 . 1 . . . . . 118 SER C . 52221 1 414 . 1 . 1 118 118 SER CA C 13 58.899 0.01 . 1 . . . . . 118 SER CA . 52221 1 415 . 1 . 1 118 118 SER CB C 13 63.734 0.00 . 1 . . . . . 118 SER CB . 52221 1 416 . 1 . 1 118 118 SER N N 15 116.605 0.01 . 1 . . . . . 118 SER N . 52221 1 417 . 1 . 1 119 119 GLY H H 1 8.526 0.00 . 1 . . . . . 119 GLY H . 52221 1 418 . 1 . 1 119 119 GLY HA2 H 1 3.998 0.00 . 1 . . . . . 119 GLY HA2 . 52221 1 419 . 1 . 1 119 119 GLY C C 13 174.520 0.01 . 1 . . . . . 119 GLY C . 52221 1 420 . 1 . 1 119 119 GLY CA C 13 45.537 0.01 . 1 . . . . . 119 GLY CA . 52221 1 421 . 1 . 1 119 119 GLY N N 15 110.881 0.00 . 1 . . . . . 119 GLY N . 52221 1 422 . 1 . 1 120 120 THR H H 1 8.066 0.00 . 1 . . . . . 120 THR H . 52221 1 423 . 1 . 1 120 120 THR HA H 1 4.368 0.00 . 1 . . . . . 120 THR HA . 52221 1 424 . 1 . 1 120 120 THR HB H 1 4.227 0.00 . 1 . . . . . 120 THR HB . 52221 1 425 . 1 . 1 120 120 THR C C 13 174.730 0.01 . 1 . . . . . 120 THR C . 52221 1 426 . 1 . 1 120 120 THR CA C 13 61.874 0.02 . 1 . . . . . 120 THR CA . 52221 1 427 . 1 . 1 120 120 THR CB C 13 69.816 0.00 . 1 . . . . . 120 THR CB . 52221 1 428 . 1 . 1 120 120 THR N N 15 113.430 0.00 . 1 . . . . . 120 THR N . 52221 1 429 . 1 . 1 121 121 SER H H 1 8.413 0.00 . 1 . . . . . 121 SER H . 52221 1 430 . 1 . 1 121 121 SER HA H 1 4.485 0.00 . 1 . . . . . 121 SER HA . 52221 1 431 . 1 . 1 121 121 SER HB2 H 1 3.852 0.00 . 1 . . . . . 121 SER HB . 52221 1 432 . 1 . 1 121 121 SER HB3 H 1 3.852 0.00 . 1 . . . . . 121 SER HB . 52221 1 433 . 1 . 1 121 121 SER C C 13 174.680 0.01 . 1 . . . . . 121 SER C . 52221 1 434 . 1 . 1 121 121 SER CA C 13 58.400 0.02 . 1 . . . . . 121 SER CA . 52221 1 435 . 1 . 1 121 121 SER CB C 13 63.738 0.00 . 1 . . . . . 121 SER CB . 52221 1 436 . 1 . 1 121 121 SER N N 15 118.647 0.01 . 1 . . . . . 121 SER N . 52221 1 437 . 1 . 1 122 122 VAL H H 1 8.243 0.00 . 1 . . . . . 122 VAL H . 52221 1 438 . 1 . 1 122 122 VAL HA H 1 4.143 0.00 . 1 . . . . . 122 VAL HA . 52221 1 439 . 1 . 1 122 122 VAL C C 13 176.340 0.00 . 1 . . . . . 122 VAL C . 52221 1 440 . 1 . 1 122 122 VAL CA C 13 62.423 0.03 . 1 . . . . . 122 VAL CA . 52221 1 441 . 1 . 1 122 122 VAL CB C 13 32.604 0.00 . 1 . . . . . 122 VAL CB . 52221 1 442 . 1 . 1 122 122 VAL N N 15 121.670 0.00 . 1 . . . . . 122 VAL N . 52221 1 443 . 1 . 1 123 123 SER H H 1 8.367 0.00 . 1 . . . . . 123 SER H . 52221 1 444 . 1 . 1 123 123 SER HA H 1 4.399 0.00 . 1 . . . . . 123 SER HA . 52221 1 445 . 1 . 1 123 123 SER HB2 H 1 3.820 0.00 . 1 . . . . . 123 SER HB2 . 52221 1 446 . 1 . 1 123 123 SER C C 13 175.160 0.67 . 1 . . . . . 123 SER C . 52221 1 447 . 1 . 1 123 123 SER CA C 13 58.457 0.02 . 1 . . . . . 123 SER CA . 52221 1 448 . 1 . 1 123 123 SER CB C 13 63.772 0.00 . 1 . . . . . 123 SER CB . 52221 1 449 . 1 . 1 123 123 SER N N 15 119.077 0.01 . 1 . . . . . 123 SER N . 52221 1 450 . 1 . 1 124 124 GLU H H 1 8.459 0.00 . 1 . . . . . 124 GLU H . 52221 1 451 . 1 . 1 124 124 GLU CA C 13 56.738 0.00 . 1 . . . . . 124 GLU CA . 52221 1 452 . 1 . 1 124 124 GLU N N 15 122.810 0.01 . 1 . . . . . 124 GLU N . 52221 1 stop_ save_