data_52399 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52399 _Entry.Title ; BRCT1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-04-15 _Entry.Accession_date 2024-04-15 _Entry.Last_release_date 2024-04-15 _Entry.Original_release_date 2024-04-15 _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 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the BRCT1 domain of LIG4' _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 'Duc Duy' Vu . . . . 52399 2 Philippe Pelupessy . . . . 52399 3 Ziqing Wang . . . . 52399 4 Ludovic Carlier . . . . 52399 5 Guillaume Bouvignies . . . . 52399 6 Fabien Ferrage . . . . 52399 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52399 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 52399 '15N chemical shifts' 98 52399 '1H chemical shifts' 99 52399 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 . . 2024-06-19 . original BMRB . 52399 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52387 'Backbone 1H, 13C, and 15N Chemical Shift Assignments of the C-terminal region of XLF in the full-length XLF protein' 52399 BMRB 52398 'Backbone 1H, 13C, and 15N Chemical Shift Assignments for the C-terminal region of XRCC4' 52399 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52399 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1038/s41594-024-01339-x _Citation.Full_citation . _Citation.Title ; Multivalent interactions of the disordered regions of XLF and XRCC4 foster robust cellular NHEJ and drive the formation of ligation-boosting condensates in vitro ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _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 2024 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Duc-Duy Vu . . . . 52399 1 2 Alessio Bonucci . . . . 52399 1 3 Manon Breniere . . . . 52399 1 4 Metztli Cisneros-Aguirre . . . . 52399 1 5 Philippe Pelupessy . . . . 52399 1 6 Ziqing Wang . . . . 52399 1 7 Ludovic Carlier . . . . 52399 1 8 Guillaume Bouvignies . . . . 52399 1 9 Patricia Cortes . . . . 52399 1 10 Aneel Aggarwal . K. . . 52399 1 11 Martin Blackledge . . . . 52399 1 12 Zoher Gueroui . . . . 52399 1 13 Valerie Belle . . . . 52399 1 14 Jeremy Stark . M. . . 52399 1 15 Mauro Modesti . . . . 52399 1 16 Fabien Ferrage . . . . 52399 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52399 _Assembly.ID 1 _Assembly.Name BRCT1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 BRCT1 1 $entity_1 . . yes native no no . . . 52399 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52399 _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 ; SGSKISNIFEDVEFCVMSGT DSQPKPDLENRIAEFGGYIV QNPGPDTYCVIAGSENIRVK NIILSNKHDVVKPAWLLECF KTKSFVPWQPRFMIHMCPST KEHFAREYD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 109 _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 . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP P49917 . LIG4 . . . . . . . . . . . . . . 52399 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 1 651 SER . 52399 1 2 652 GLY . 52399 1 3 653 SER . 52399 1 4 654 LYS . 52399 1 5 655 ILE . 52399 1 6 656 SER . 52399 1 7 657 ASN . 52399 1 8 658 ILE . 52399 1 9 659 PHE . 52399 1 10 660 GLU . 52399 1 11 661 ASP . 52399 1 12 662 VAL . 52399 1 13 663 GLU . 52399 1 14 664 PHE . 52399 1 15 665 CYS . 52399 1 16 666 VAL . 52399 1 17 667 MET . 52399 1 18 668 SER . 52399 1 19 669 GLY . 52399 1 20 670 THR . 52399 1 21 671 ASP . 52399 1 22 672 SER . 52399 1 23 673 GLN . 52399 1 24 674 PRO . 52399 1 25 675 LYS . 52399 1 26 676 PRO . 52399 1 27 677 ASP . 52399 1 28 678 LEU . 52399 1 29 679 GLU . 52399 1 30 680 ASN . 52399 1 31 681 ARG . 52399 1 32 682 ILE . 52399 1 33 683 ALA . 52399 1 34 684 GLU . 52399 1 35 685 PHE . 52399 1 36 686 GLY . 52399 1 37 687 GLY . 52399 1 38 688 TYR . 52399 1 39 689 ILE . 52399 1 40 690 VAL . 52399 1 41 691 GLN . 52399 1 42 692 ASN . 52399 1 43 693 PRO . 52399 1 44 694 GLY . 52399 1 45 695 PRO . 52399 1 46 696 ASP . 52399 1 47 697 THR . 52399 1 48 698 TYR . 52399 1 49 699 CYS . 52399 1 50 700 VAL . 52399 1 51 701 ILE . 52399 1 52 702 ALA . 52399 1 53 703 GLY . 52399 1 54 704 SER . 52399 1 55 705 GLU . 52399 1 56 706 ASN . 52399 1 57 707 ILE . 52399 1 58 708 ARG . 52399 1 59 709 VAL . 52399 1 60 710 LYS . 52399 1 61 711 ASN . 52399 1 62 712 ILE . 52399 1 63 713 ILE . 52399 1 64 714 LEU . 52399 1 65 715 SER . 52399 1 66 716 ASN . 52399 1 67 717 LYS . 52399 1 68 718 HIS . 52399 1 69 719 ASP . 52399 1 70 720 VAL . 52399 1 71 721 VAL . 52399 1 72 722 LYS . 52399 1 73 723 PRO . 52399 1 74 724 ALA . 52399 1 75 725 TRP . 52399 1 76 726 LEU . 52399 1 77 727 LEU . 52399 1 78 728 GLU . 52399 1 79 729 CYS . 52399 1 80 730 PHE . 52399 1 81 731 LYS . 52399 1 82 732 THR . 52399 1 83 733 LYS . 52399 1 84 734 SER . 52399 1 85 735 PHE . 52399 1 86 736 VAL . 52399 1 87 737 PRO . 52399 1 88 738 TRP . 52399 1 89 739 GLN . 52399 1 90 740 PRO . 52399 1 91 741 ARG . 52399 1 92 742 PHE . 52399 1 93 743 MET . 52399 1 94 744 ILE . 52399 1 95 745 HIS . 52399 1 96 746 MET . 52399 1 97 747 CYS . 52399 1 98 748 PRO . 52399 1 99 749 SER . 52399 1 100 750 THR . 52399 1 101 751 LYS . 52399 1 102 752 GLU . 52399 1 103 753 HIS . 52399 1 104 754 PHE . 52399 1 105 755 ALA . 52399 1 106 756 ARG . 52399 1 107 757 GLU . 52399 1 108 758 TYR . 52399 1 109 759 ASP . 52399 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 . SER 1 1 52399 1 . GLY 2 2 52399 1 . SER 3 3 52399 1 . LYS 4 4 52399 1 . ILE 5 5 52399 1 . SER 6 6 52399 1 . ASN 7 7 52399 1 . ILE 8 8 52399 1 . PHE 9 9 52399 1 . GLU 10 10 52399 1 . ASP 11 11 52399 1 . VAL 12 12 52399 1 . GLU 13 13 52399 1 . PHE 14 14 52399 1 . CYS 15 15 52399 1 . VAL 16 16 52399 1 . MET 17 17 52399 1 . SER 18 18 52399 1 . GLY 19 19 52399 1 . THR 20 20 52399 1 . ASP 21 21 52399 1 . SER 22 22 52399 1 . GLN 23 23 52399 1 . PRO 24 24 52399 1 . LYS 25 25 52399 1 . PRO 26 26 52399 1 . ASP 27 27 52399 1 . LEU 28 28 52399 1 . GLU 29 29 52399 1 . ASN 30 30 52399 1 . ARG 31 31 52399 1 . ILE 32 32 52399 1 . ALA 33 33 52399 1 . GLU 34 34 52399 1 . PHE 35 35 52399 1 . GLY 36 36 52399 1 . GLY 37 37 52399 1 . TYR 38 38 52399 1 . ILE 39 39 52399 1 . VAL 40 40 52399 1 . GLN 41 41 52399 1 . ASN 42 42 52399 1 . PRO 43 43 52399 1 . GLY 44 44 52399 1 . PRO 45 45 52399 1 . ASP 46 46 52399 1 . THR 47 47 52399 1 . TYR 48 48 52399 1 . CYS 49 49 52399 1 . VAL 50 50 52399 1 . ILE 51 51 52399 1 . ALA 52 52 52399 1 . GLY 53 53 52399 1 . SER 54 54 52399 1 . GLU 55 55 52399 1 . ASN 56 56 52399 1 . ILE 57 57 52399 1 . ARG 58 58 52399 1 . VAL 59 59 52399 1 . LYS 60 60 52399 1 . ASN 61 61 52399 1 . ILE 62 62 52399 1 . ILE 63 63 52399 1 . LEU 64 64 52399 1 . SER 65 65 52399 1 . ASN 66 66 52399 1 . LYS 67 67 52399 1 . HIS 68 68 52399 1 . ASP 69 69 52399 1 . VAL 70 70 52399 1 . VAL 71 71 52399 1 . LYS 72 72 52399 1 . PRO 73 73 52399 1 . ALA 74 74 52399 1 . TRP 75 75 52399 1 . LEU 76 76 52399 1 . LEU 77 77 52399 1 . GLU 78 78 52399 1 . CYS 79 79 52399 1 . PHE 80 80 52399 1 . LYS 81 81 52399 1 . THR 82 82 52399 1 . LYS 83 83 52399 1 . SER 84 84 52399 1 . PHE 85 85 52399 1 . VAL 86 86 52399 1 . PRO 87 87 52399 1 . TRP 88 88 52399 1 . GLN 89 89 52399 1 . PRO 90 90 52399 1 . ARG 91 91 52399 1 . PHE 92 92 52399 1 . MET 93 93 52399 1 . ILE 94 94 52399 1 . HIS 95 95 52399 1 . MET 96 96 52399 1 . CYS 97 97 52399 1 . PRO 98 98 52399 1 . SER 99 99 52399 1 . THR 100 100 52399 1 . LYS 101 101 52399 1 . GLU 102 102 52399 1 . HIS 103 103 52399 1 . PHE 104 104 52399 1 . ALA 105 105 52399 1 . ARG 106 106 52399 1 . GLU 107 107 52399 1 . TYR 108 108 52399 1 . ASP 109 109 52399 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 52399 _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 . . . . . . . . . . . . . 52399 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 52399 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMAL-c5x . . . 52399 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52399 _Sample.ID 1 _Sample.Name 'BRCT1 assignment experiments' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 BRCT1 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 400-500 . . uM . . . . 52399 1 2 'Bistris 6.5' 'natural abundance' . . . . . . 20 . . mM . . . . 52399 1 3 'potassium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 52399 1 4 EDTA 'natural abundance' . . . . . . 1 . . mM . . . . 52399 1 5 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 52399 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 52399 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Assignment experiments' _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' 0.15 . M 52399 1 pH 6.5 . pH 52399 1 pressure 1 . atm 52399 1 temperature 298 . K 52399 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52399 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52399 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52399 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52399 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52399 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker ENS 800 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _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 52399 _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 . . . . . . . . . . . . . . . . . 52399 1 2 '3D HNCA' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52399 1 3 '3D HNCACB' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52399 1 4 '3D HNCACO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52399 1 5 '3D HNCO' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52399 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52399 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Water _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 H 1 water protons . . . . ppm 4.7 external direct 1 . . . . . 52399 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 52399 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Backbone chemical shift assignment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 52399 1 2 '3D HNCA' . . . 52399 1 3 '3D HNCACB' . . . 52399 1 4 '3D HNCACO' . . . 52399 1 5 '3D HNCO' . . . 52399 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52399 1 2 $software_2 . . 52399 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 SER C C 13 175.115 0.00 . 1 . . . . . 651 SER C . 52399 1 2 . 1 . 1 2 2 GLY H H 1 8.592 0.00 . 1 . . . . . 652 GLY H . 52399 1 3 . 1 . 1 2 2 GLY C C 13 174.181 0.01 . 1 . . . . . 652 GLY C . 52399 1 4 . 1 . 1 2 2 GLY CA C 13 45.361 0.06 . 1 . . . . . 652 GLY CA . 52399 1 5 . 1 . 1 2 2 GLY N N 15 112.009 0.03 . 1 . . . . . 652 GLY N . 52399 1 6 . 1 . 1 3 3 SER H H 1 8.151 0.00 . 1 . . . . . 653 SER H . 52399 1 7 . 1 . 1 3 3 SER C C 13 174.244 0.01 . 1 . . . . . 653 SER C . 52399 1 8 . 1 . 1 3 3 SER CA C 13 58.309 0.04 . 1 . . . . . 653 SER CA . 52399 1 9 . 1 . 1 3 3 SER CB C 13 63.850 0.11 . 1 . . . . . 653 SER CB . 52399 1 10 . 1 . 1 3 3 SER N N 15 116.531 0.03 . 1 . . . . . 653 SER N . 52399 1 11 . 1 . 1 4 4 LYS H H 1 8.293 0.00 . 1 . . . . . 654 LYS H . 52399 1 12 . 1 . 1 4 4 LYS C C 13 176.820 0.00 . 1 . . . . . 654 LYS C . 52399 1 13 . 1 . 1 4 4 LYS CA C 13 56.450 0.03 . 1 . . . . . 654 LYS CA . 52399 1 14 . 1 . 1 4 4 LYS CB C 13 33.052 0.04 . 1 . . . . . 654 LYS CB . 52399 1 15 . 1 . 1 4 4 LYS N N 15 123.673 0.03 . 1 . . . . . 654 LYS N . 52399 1 16 . 1 . 1 5 5 ILE H H 1 8.373 0.00 . 1 . . . . . 655 ILE H . 52399 1 17 . 1 . 1 5 5 ILE C C 13 175.904 0.00 . 1 . . . . . 655 ILE C . 52399 1 18 . 1 . 1 5 5 ILE CA C 13 61.663 0.03 . 1 . . . . . 655 ILE CA . 52399 1 19 . 1 . 1 5 5 ILE CB C 13 38.746 0.06 . 1 . . . . . 655 ILE CB . 52399 1 20 . 1 . 1 5 5 ILE N N 15 122.309 0.02 . 1 . . . . . 655 ILE N . 52399 1 21 . 1 . 1 6 6 SER H H 1 7.761 0.00 . 1 . . . . . 656 SER H . 52399 1 22 . 1 . 1 6 6 SER C C 13 172.639 0.00 . 1 . . . . . 656 SER C . 52399 1 23 . 1 . 1 6 6 SER CA C 13 57.288 0.03 . 1 . . . . . 656 SER CA . 52399 1 24 . 1 . 1 6 6 SER CB C 13 63.799 0.00 . 1 . . . . . 656 SER CB . 52399 1 25 . 1 . 1 6 6 SER N N 15 115.865 0.03 . 1 . . . . . 656 SER N . 52399 1 26 . 1 . 1 7 7 ASN H H 1 7.994 0.01 . 1 . . . . . 657 ASN H . 52399 1 27 . 1 . 1 7 7 ASN C C 13 178.225 0.00 . 1 . . . . . 657 ASN C . 52399 1 28 . 1 . 1 7 7 ASN CA C 13 52.025 0.05 . 1 . . . . . 657 ASN CA . 52399 1 29 . 1 . 1 7 7 ASN CB C 13 39.065 0.07 . 1 . . . . . 657 ASN CB . 52399 1 30 . 1 . 1 7 7 ASN N N 15 120.641 0.03 . 1 . . . . . 657 ASN N . 52399 1 31 . 1 . 1 8 8 ILE H H 1 7.709 0.00 . 1 . . . . . 658 ILE H . 52399 1 32 . 1 . 1 8 8 ILE C C 13 176.877 0.01 . 1 . . . . . 658 ILE C . 52399 1 33 . 1 . 1 8 8 ILE CA C 13 64.989 0.03 . 1 . . . . . 658 ILE CA . 52399 1 34 . 1 . 1 8 8 ILE CB C 13 38.720 0.13 . 1 . . . . . 658 ILE CB . 52399 1 35 . 1 . 1 8 8 ILE N N 15 117.127 0.04 . 1 . . . . . 658 ILE N . 52399 1 36 . 1 . 1 9 9 PHE H H 1 8.269 0.00 . 1 . . . . . 659 PHE H . 52399 1 37 . 1 . 1 9 9 PHE C C 13 174.133 0.00 . 1 . . . . . 659 PHE C . 52399 1 38 . 1 . 1 9 9 PHE CA C 13 52.807 0.07 . 1 . . . . . 659 PHE CA . 52399 1 39 . 1 . 1 9 9 PHE CB C 13 38.058 0.01 . 1 . . . . . 659 PHE CB . 52399 1 40 . 1 . 1 9 9 PHE N N 15 116.568 0.03 . 1 . . . . . 659 PHE N . 52399 1 41 . 1 . 1 10 10 GLU H H 1 7.282 0.00 . 1 . . . . . 660 GLU H . 52399 1 42 . 1 . 1 10 10 GLU C C 13 176.966 0.00 . 1 . . . . . 660 GLU C . 52399 1 43 . 1 . 1 10 10 GLU CA C 13 58.654 0.02 . 1 . . . . . 660 GLU CA . 52399 1 44 . 1 . 1 10 10 GLU CB C 13 29.860 0.06 . 1 . . . . . 660 GLU CB . 52399 1 45 . 1 . 1 10 10 GLU N N 15 120.028 0.03 . 1 . . . . . 660 GLU N . 52399 1 46 . 1 . 1 11 11 ASP H H 1 8.551 0.00 . 1 . . . . . 661 ASP H . 52399 1 47 . 1 . 1 11 11 ASP C C 13 174.495 0.00 . 1 . . . . . 661 ASP C . 52399 1 48 . 1 . 1 11 11 ASP CA C 13 56.748 0.05 . 1 . . . . . 661 ASP CA . 52399 1 49 . 1 . 1 11 11 ASP CB C 13 39.708 0.06 . 1 . . . . . 661 ASP CB . 52399 1 50 . 1 . 1 11 11 ASP N N 15 119.778 0.03 . 1 . . . . . 661 ASP N . 52399 1 51 . 1 . 1 12 12 VAL H H 1 8.277 0.00 . 1 . . . . . 662 VAL H . 52399 1 52 . 1 . 1 12 12 VAL C C 13 173.105 0.00 . 1 . . . . . 662 VAL C . 52399 1 53 . 1 . 1 12 12 VAL CA C 13 63.080 0.07 . 1 . . . . . 662 VAL CA . 52399 1 54 . 1 . 1 12 12 VAL CB C 13 32.323 0.02 . 1 . . . . . 662 VAL CB . 52399 1 55 . 1 . 1 12 12 VAL N N 15 122.239 0.03 . 1 . . . . . 662 VAL N . 52399 1 56 . 1 . 1 13 13 GLU H H 1 8.374 0.00 . 1 . . . . . 663 GLU H . 52399 1 57 . 1 . 1 13 13 GLU C C 13 174.899 0.00 . 1 . . . . . 663 GLU C . 52399 1 58 . 1 . 1 13 13 GLU CA C 13 55.186 0.06 . 1 . . . . . 663 GLU CA . 52399 1 59 . 1 . 1 13 13 GLU CB C 13 32.341 0.06 . 1 . . . . . 663 GLU CB . 52399 1 60 . 1 . 1 13 13 GLU N N 15 128.576 0.03 . 1 . . . . . 663 GLU N . 52399 1 61 . 1 . 1 14 14 PHE H H 1 9.233 0.00 . 1 . . . . . 664 PHE H . 52399 1 62 . 1 . 1 14 14 PHE C C 13 173.890 0.00 . 1 . . . . . 664 PHE C . 52399 1 63 . 1 . 1 14 14 PHE CA C 13 57.184 0.07 . 1 . . . . . 664 PHE CA . 52399 1 64 . 1 . 1 14 14 PHE CB C 13 44.735 0.06 . 1 . . . . . 664 PHE CB . 52399 1 65 . 1 . 1 14 14 PHE N N 15 124.447 0.04 . 1 . . . . . 664 PHE N . 52399 1 66 . 1 . 1 15 15 CYS H H 1 7.453 0.00 . 1 . . . . . 665 CYS H . 52399 1 67 . 1 . 1 15 15 CYS C C 13 173.460 0.00 . 1 . . . . . 665 CYS C . 52399 1 68 . 1 . 1 15 15 CYS CA C 13 57.275 0.04 . 1 . . . . . 665 CYS CA . 52399 1 69 . 1 . 1 15 15 CYS CB C 13 29.912 0.00 . 1 . . . . . 665 CYS CB . 52399 1 70 . 1 . 1 15 15 CYS N N 15 118.831 0.03 . 1 . . . . . 665 CYS N . 52399 1 71 . 1 . 1 16 16 VAL C C 13 174.553 0.00 . 1 . . . . . 666 VAL C . 52399 1 72 . 1 . 1 16 16 VAL CA C 13 61.517 0.09 . 1 . . . . . 666 VAL CA . 52399 1 73 . 1 . 1 16 16 VAL CB C 13 31.168 0.00 . 1 . . . . . 666 VAL CB . 52399 1 74 . 1 . 1 17 17 MET H H 1 9.144 0.00 . 1 . . . . . 667 MET H . 52399 1 75 . 1 . 1 17 17 MET C C 13 176.895 0.00 . 1 . . . . . 667 MET C . 52399 1 76 . 1 . 1 17 17 MET CA C 13 56.993 0.06 . 1 . . . . . 667 MET CA . 52399 1 77 . 1 . 1 17 17 MET CB C 13 33.828 0.10 . 1 . . . . . 667 MET CB . 52399 1 78 . 1 . 1 17 17 MET N N 15 126.453 0.03 . 1 . . . . . 667 MET N . 52399 1 79 . 1 . 1 18 18 SER H H 1 7.787 0.00 . 1 . . . . . 668 SER H . 52399 1 80 . 1 . 1 18 18 SER C C 13 172.825 0.00 . 1 . . . . . 668 SER C . 52399 1 81 . 1 . 1 18 18 SER CA C 13 57.614 0.05 . 1 . . . . . 668 SER CA . 52399 1 82 . 1 . 1 18 18 SER CB C 13 64.358 0.07 . 1 . . . . . 668 SER CB . 52399 1 83 . 1 . 1 18 18 SER N N 15 110.366 0.04 . 1 . . . . . 668 SER N . 52399 1 84 . 1 . 1 19 19 GLY H H 1 8.403 0.00 . 1 . . . . . 669 GLY H . 52399 1 85 . 1 . 1 19 19 GLY C C 13 173.433 0.00 . 1 . . . . . 669 GLY C . 52399 1 86 . 1 . 1 19 19 GLY CA C 13 43.232 0.06 . 1 . . . . . 669 GLY CA . 52399 1 87 . 1 . 1 19 19 GLY N N 15 108.307 0.04 . 1 . . . . . 669 GLY N . 52399 1 88 . 1 . 1 20 20 THR H H 1 8.140 0.00 . 1 . . . . . 670 THR H . 52399 1 89 . 1 . 1 20 20 THR C C 13 175.422 0.00 . 1 . . . . . 670 THR C . 52399 1 90 . 1 . 1 20 20 THR CA C 13 59.445 0.01 . 1 . . . . . 670 THR CA . 52399 1 91 . 1 . 1 20 20 THR CB C 13 71.428 0.06 . 1 . . . . . 670 THR CB . 52399 1 92 . 1 . 1 20 20 THR N N 15 113.413 0.03 . 1 . . . . . 670 THR N . 52399 1 93 . 1 . 1 21 21 ASP H H 1 8.692 0.00 . 1 . . . . . 671 ASP H . 52399 1 94 . 1 . 1 21 21 ASP C C 13 177.423 0.00 . 1 . . . . . 671 ASP C . 52399 1 95 . 1 . 1 21 21 ASP CA C 13 57.421 0.01 . 1 . . . . . 671 ASP CA . 52399 1 96 . 1 . 1 21 21 ASP CB C 13 40.240 0.11 . 1 . . . . . 671 ASP CB . 52399 1 97 . 1 . 1 21 21 ASP N N 15 120.000 0.04 . 1 . . . . . 671 ASP N . 52399 1 98 . 1 . 1 22 22 SER H H 1 7.865 0.00 . 1 . . . . . 672 SER H . 52399 1 99 . 1 . 1 22 22 SER C C 13 174.209 0.01 . 1 . . . . . 672 SER C . 52399 1 100 . 1 . 1 22 22 SER CA C 13 58.967 0.09 . 1 . . . . . 672 SER CA . 52399 1 101 . 1 . 1 22 22 SER CB C 13 63.981 0.07 . 1 . . . . . 672 SER CB . 52399 1 102 . 1 . 1 22 22 SER N N 15 111.347 0.03 . 1 . . . . . 672 SER N . 52399 1 103 . 1 . 1 23 23 GLN H H 1 7.457 0.00 . 1 . . . . . 673 GLN H . 52399 1 104 . 1 . 1 23 23 GLN C C 13 181.298 0.00 . 1 . . . . . 673 GLN C . 52399 1 105 . 1 . 1 23 23 GLN CA C 13 52.709 0.03 . 1 . . . . . 673 GLN CA . 52399 1 106 . 1 . 1 23 23 GLN CB C 13 28.703 0.00 . 1 . . . . . 673 GLN CB . 52399 1 107 . 1 . 1 23 23 GLN N N 15 122.298 0.04 . 1 . . . . . 673 GLN N . 52399 1 108 . 1 . 1 24 24 PRO C C 13 176.526 0.00 . 1 . . . . . 674 PRO C . 52399 1 109 . 1 . 1 24 24 PRO CA C 13 62.787 0.03 . 1 . . . . . 674 PRO CA . 52399 1 110 . 1 . 1 24 24 PRO CB C 13 33.853 0.00 . 1 . . . . . 674 PRO CB . 52399 1 111 . 1 . 1 25 25 LYS H H 1 8.785 0.00 . 1 . . . . . 675 LYS H . 52399 1 112 . 1 . 1 25 25 LYS C C 13 173.234 0.00 . 1 . . . . . 675 LYS C . 52399 1 113 . 1 . 1 25 25 LYS CA C 13 61.277 0.00 . 1 . . . . . 675 LYS CA . 52399 1 114 . 1 . 1 25 25 LYS CB C 13 32.871 0.00 . 1 . . . . . 675 LYS CB . 52399 1 115 . 1 . 1 25 25 LYS N N 15 121.817 0.05 . 1 . . . . . 675 LYS N . 52399 1 116 . 1 . 1 26 26 PRO C C 13 178.640 0.00 . 1 . . . . . 676 PRO C . 52399 1 117 . 1 . 1 26 26 PRO CA C 13 65.597 0.09 . 1 . . . . . 676 PRO CA . 52399 1 118 . 1 . 1 26 26 PRO CB C 13 30.590 0.00 . 1 . . . . . 676 PRO CB . 52399 1 119 . 1 . 1 27 27 ASP H H 1 6.937 0.00 . 1 . . . . . 677 ASP H . 52399 1 120 . 1 . 1 27 27 ASP C C 13 178.798 0.02 . 1 . . . . . 677 ASP C . 52399 1 121 . 1 . 1 27 27 ASP CA C 13 57.180 0.05 . 1 . . . . . 677 ASP CA . 52399 1 122 . 1 . 1 27 27 ASP CB C 13 40.724 0.08 . 1 . . . . . 677 ASP CB . 52399 1 123 . 1 . 1 27 27 ASP N N 15 118.621 0.03 . 1 . . . . . 677 ASP N . 52399 1 124 . 1 . 1 28 28 LEU H H 1 7.875 0.00 . 1 . . . . . 678 LEU H . 52399 1 125 . 1 . 1 28 28 LEU C C 13 178.971 0.03 . 1 . . . . . 678 LEU C . 52399 1 126 . 1 . 1 28 28 LEU CA C 13 58.045 0.14 . 1 . . . . . 678 LEU CA . 52399 1 127 . 1 . 1 28 28 LEU CB C 13 42.377 0.00 . 1 . . . . . 678 LEU CB . 52399 1 128 . 1 . 1 28 28 LEU N N 15 119.680 0.04 . 1 . . . . . 678 LEU N . 52399 1 129 . 1 . 1 29 29 GLU H H 1 8.229 0.00 . 1 . . . . . 679 GLU H . 52399 1 130 . 1 . 1 29 29 GLU C C 13 178.581 0.00 . 1 . . . . . 679 GLU C . 52399 1 131 . 1 . 1 29 29 GLU CA C 13 59.948 0.05 . 1 . . . . . 679 GLU CA . 52399 1 132 . 1 . 1 29 29 GLU CB C 13 29.541 0.00 . 1 . . . . . 679 GLU CB . 52399 1 133 . 1 . 1 29 29 GLU N N 15 117.190 0.04 . 1 . . . . . 679 GLU N . 52399 1 134 . 1 . 1 30 30 ASN H H 1 7.888 0.00 . 1 . . . . . 680 ASN H . 52399 1 135 . 1 . 1 30 30 ASN C C 13 177.909 0.03 . 1 . . . . . 680 ASN C . 52399 1 136 . 1 . 1 30 30 ASN CA C 13 56.238 0.02 . 1 . . . . . 680 ASN CA . 52399 1 137 . 1 . 1 30 30 ASN CB C 13 38.090 0.10 . 1 . . . . . 680 ASN CB . 52399 1 138 . 1 . 1 30 30 ASN N N 15 117.850 0.03 . 1 . . . . . 680 ASN N . 52399 1 139 . 1 . 1 31 31 ARG H H 1 7.926 0.00 . 1 . . . . . 681 ARG H . 52399 1 140 . 1 . 1 31 31 ARG C C 13 178.620 0.00 . 1 . . . . . 681 ARG C . 52399 1 141 . 1 . 1 31 31 ARG CA C 13 59.004 0.16 . 1 . . . . . 681 ARG CA . 52399 1 142 . 1 . 1 31 31 ARG CB C 13 30.599 0.07 . 1 . . . . . 681 ARG CB . 52399 1 143 . 1 . 1 31 31 ARG N N 15 120.884 0.03 . 1 . . . . . 681 ARG N . 52399 1 144 . 1 . 1 32 32 ILE H H 1 8.195 0.00 . 1 . . . . . 682 ILE H . 52399 1 145 . 1 . 1 32 32 ILE C C 13 179.195 0.00 . 1 . . . . . 682 ILE C . 52399 1 146 . 1 . 1 32 32 ILE CA C 13 66.693 0.01 . 1 . . . . . 682 ILE CA . 52399 1 147 . 1 . 1 32 32 ILE CB C 13 37.840 0.08 . 1 . . . . . 682 ILE CB . 52399 1 148 . 1 . 1 32 32 ILE N N 15 119.318 0.04 . 1 . . . . . 682 ILE N . 52399 1 149 . 1 . 1 33 33 ALA H H 1 7.780 0.00 . 1 . . . . . 683 ALA H . 52399 1 150 . 1 . 1 33 33 ALA C C 13 172.429 0.00 . 1 . . . . . 683 ALA C . 52399 1 151 . 1 . 1 33 33 ALA CA C 13 54.808 0.03 . 1 . . . . . 683 ALA CA . 52399 1 152 . 1 . 1 33 33 ALA CB C 13 17.835 0.06 . 1 . . . . . 683 ALA CB . 52399 1 153 . 1 . 1 33 33 ALA N N 15 123.132 0.03 . 1 . . . . . 683 ALA N . 52399 1 154 . 1 . 1 34 34 GLU H H 1 8.009 0.00 . 1 . . . . . 684 GLU H . 52399 1 155 . 1 . 1 34 34 GLU C C 13 177.048 0.00 . 1 . . . . . 684 GLU C . 52399 1 156 . 1 . 1 34 34 GLU CA C 13 59.041 0.04 . 1 . . . . . 684 GLU CA . 52399 1 157 . 1 . 1 34 34 GLU CB C 13 29.395 0.09 . 1 . . . . . 684 GLU CB . 52399 1 158 . 1 . 1 34 34 GLU N N 15 122.019 0.04 . 1 . . . . . 684 GLU N . 52399 1 159 . 1 . 1 35 35 PHE H H 1 7.536 0.00 . 1 . . . . . 685 PHE H . 52399 1 160 . 1 . 1 35 35 PHE C C 13 174.868 0.00 . 1 . . . . . 685 PHE C . 52399 1 161 . 1 . 1 35 35 PHE CA C 13 57.685 0.04 . 1 . . . . . 685 PHE CA . 52399 1 162 . 1 . 1 35 35 PHE CB C 13 39.484 0.07 . 1 . . . . . 685 PHE CB . 52399 1 163 . 1 . 1 35 35 PHE N N 15 118.840 0.04 . 1 . . . . . 685 PHE N . 52399 1 164 . 1 . 1 36 36 GLY H H 1 7.891 0.00 . 1 . . . . . 686 GLY H . 52399 1 165 . 1 . 1 36 36 GLY C C 13 174.712 0.02 . 1 . . . . . 686 GLY C . 52399 1 166 . 1 . 1 36 36 GLY CA C 13 45.802 0.08 . 1 . . . . . 686 GLY CA . 52399 1 167 . 1 . 1 36 36 GLY N N 15 106.666 0.05 . 1 . . . . . 686 GLY N . 52399 1 168 . 1 . 1 37 37 GLY H H 1 8.223 0.00 . 1 . . . . . 687 GLY H . 52399 1 169 . 1 . 1 37 37 GLY C C 13 172.141 0.00 . 1 . . . . . 687 GLY C . 52399 1 170 . 1 . 1 37 37 GLY CA C 13 45.408 0.02 . 1 . . . . . 687 GLY CA . 52399 1 171 . 1 . 1 37 37 GLY N N 15 108.386 0.03 . 1 . . . . . 687 GLY N . 52399 1 172 . 1 . 1 38 38 TYR H H 1 8.855 0.00 . 1 . . . . . 688 TYR H . 52399 1 173 . 1 . 1 38 38 TYR C C 13 174.117 0.00 . 1 . . . . . 688 TYR C . 52399 1 174 . 1 . 1 38 38 TYR CA C 13 56.320 0.02 . 1 . . . . . 688 TYR CA . 52399 1 175 . 1 . 1 38 38 TYR CB C 13 40.979 0.04 . 1 . . . . . 688 TYR CB . 52399 1 176 . 1 . 1 38 38 TYR N N 15 120.012 0.02 . 1 . . . . . 688 TYR N . 52399 1 177 . 1 . 1 39 39 ILE H H 1 8.089 0.00 . 1 . . . . . 689 ILE H . 52399 1 178 . 1 . 1 39 39 ILE C C 13 176.292 0.00 . 1 . . . . . 689 ILE C . 52399 1 179 . 1 . 1 39 39 ILE CA C 13 58.071 0.10 . 1 . . . . . 689 ILE CA . 52399 1 180 . 1 . 1 39 39 ILE CB C 13 38.950 0.09 . 1 . . . . . 689 ILE CB . 52399 1 181 . 1 . 1 39 39 ILE N N 15 122.582 0.02 . 1 . . . . . 689 ILE N . 52399 1 182 . 1 . 1 40 40 VAL H H 1 8.274 0.00 . 1 . . . . . 690 VAL H . 52399 1 183 . 1 . 1 40 40 VAL C C 13 176.749 0.00 . 1 . . . . . 690 VAL C . 52399 1 184 . 1 . 1 40 40 VAL CA C 13 58.750 0.10 . 1 . . . . . 690 VAL CA . 52399 1 185 . 1 . 1 40 40 VAL CB C 13 35.189 0.05 . 1 . . . . . 690 VAL CB . 52399 1 186 . 1 . 1 40 40 VAL N N 15 117.799 0.04 . 1 . . . . . 690 VAL N . 52399 1 187 . 1 . 1 41 41 GLN H H 1 8.835 0.00 . 1 . . . . . 691 GLN H . 52399 1 188 . 1 . 1 41 41 GLN C C 13 175.769 0.00 . 1 . . . . . 691 GLN C . 52399 1 189 . 1 . 1 41 41 GLN CA C 13 56.278 0.05 . 1 . . . . . 691 GLN CA . 52399 1 190 . 1 . 1 41 41 GLN CB C 13 28.755 0.00 . 1 . . . . . 691 GLN CB . 52399 1 191 . 1 . 1 41 41 GLN N N 15 120.171 0.04 . 1 . . . . . 691 GLN N . 52399 1 192 . 1 . 1 42 42 ASN H H 1 7.540 0.00 . 1 . . . . . 692 ASN H . 52399 1 193 . 1 . 1 42 42 ASN CA C 13 50.104 0.05 . 1 . . . . . 692 ASN CA . 52399 1 194 . 1 . 1 42 42 ASN CB C 13 40.991 0.00 . 1 . . . . . 692 ASN CB . 52399 1 195 . 1 . 1 42 42 ASN N N 15 117.419 0.03 . 1 . . . . . 692 ASN N . 52399 1 196 . 1 . 1 43 43 PRO C C 13 175.663 0.00 . 1 . . . . . 693 PRO C . 52399 1 197 . 1 . 1 43 43 PRO CA C 13 62.128 0.05 . 1 . . . . . 693 PRO CA . 52399 1 198 . 1 . 1 43 43 PRO CB C 13 30.943 0.00 . 1 . . . . . 693 PRO CB . 52399 1 199 . 1 . 1 44 44 GLY H H 1 9.262 0.00 . 1 . . . . . 694 GLY H . 52399 1 200 . 1 . 1 44 44 GLY C C 13 175.673 0.00 . 1 . . . . . 694 GLY C . 52399 1 201 . 1 . 1 44 44 GLY CA C 13 44.981 0.04 . 1 . . . . . 694 GLY CA . 52399 1 202 . 1 . 1 44 44 GLY N N 15 112.957 0.03 . 1 . . . . . 694 GLY N . 52399 1 203 . 1 . 1 45 45 PRO C C 13 177.636 0.00 . 1 . . . . . 695 PRO C . 52399 1 204 . 1 . 1 45 45 PRO CA C 13 64.835 0.02 . 1 . . . . . 695 PRO CA . 52399 1 205 . 1 . 1 45 45 PRO CB C 13 32.207 0.12 . 1 . . . . . 695 PRO CB . 52399 1 206 . 1 . 1 46 46 ASP H H 1 8.768 0.00 . 1 . . . . . 696 ASP H . 52399 1 207 . 1 . 1 46 46 ASP C C 13 175.629 0.00 . 1 . . . . . 696 ASP C . 52399 1 208 . 1 . 1 46 46 ASP CA C 13 53.841 0.08 . 1 . . . . . 696 ASP CA . 52399 1 209 . 1 . 1 46 46 ASP CB C 13 41.549 0.08 . 1 . . . . . 696 ASP CB . 52399 1 210 . 1 . 1 46 46 ASP N N 15 116.209 0.04 . 1 . . . . . 696 ASP N . 52399 1 211 . 1 . 1 47 47 THR H H 1 7.766 0.00 . 1 . . . . . 697 THR H . 52399 1 212 . 1 . 1 47 47 THR C C 13 174.212 0.01 . 1 . . . . . 697 THR C . 52399 1 213 . 1 . 1 47 47 THR CA C 13 64.165 0.02 . 1 . . . . . 697 THR CA . 52399 1 214 . 1 . 1 47 47 THR CB C 13 68.047 0.00 . 1 . . . . . 697 THR CB . 52399 1 215 . 1 . 1 47 47 THR N N 15 119.750 0.04 . 1 . . . . . 697 THR N . 52399 1 216 . 1 . 1 48 48 TYR H H 1 9.569 0.00 . 1 . . . . . 698 TYR H . 52399 1 217 . 1 . 1 48 48 TYR C C 13 176.702 0.02 . 1 . . . . . 698 TYR C . 52399 1 218 . 1 . 1 48 48 TYR CA C 13 61.221 0.07 . 1 . . . . . 698 TYR CA . 52399 1 219 . 1 . 1 48 48 TYR CB C 13 39.994 0.00 . 1 . . . . . 698 TYR CB . 52399 1 220 . 1 . 1 48 48 TYR N N 15 132.761 0.01 . 1 . . . . . 698 TYR N . 52399 1 221 . 1 . 1 49 49 CYS H H 1 7.206 0.00 . 1 . . . . . 699 CYS H . 52399 1 222 . 1 . 1 49 49 CYS C C 13 180.791 0.00 . 1 . . . . . 699 CYS C . 52399 1 223 . 1 . 1 49 49 CYS CA C 13 55.928 0.05 . 1 . . . . . 699 CYS CA . 52399 1 224 . 1 . 1 49 49 CYS CB C 13 30.114 0.00 . 1 . . . . . 699 CYS CB . 52399 1 225 . 1 . 1 49 49 CYS N N 15 106.351 0.04 . 1 . . . . . 699 CYS N . 52399 1 226 . 1 . 1 50 50 VAL H H 1 8.598 0.00 . 1 . . . . . 700 VAL H . 52399 1 227 . 1 . 1 50 50 VAL C C 13 174.725 0.00 . 1 . . . . . 700 VAL C . 52399 1 228 . 1 . 1 50 50 VAL CA C 13 60.032 0.01 . 1 . . . . . 700 VAL CA . 52399 1 229 . 1 . 1 50 50 VAL CB C 13 33.505 0.03 . 1 . . . . . 700 VAL CB . 52399 1 230 . 1 . 1 50 50 VAL N N 15 120.393 0.03 . 1 . . . . . 700 VAL N . 52399 1 231 . 1 . 1 51 51 ILE H H 1 9.401 0.00 . 1 . . . . . 701 ILE H . 52399 1 232 . 1 . 1 51 51 ILE C C 13 175.334 0.00 . 1 . . . . . 701 ILE C . 52399 1 233 . 1 . 1 51 51 ILE CA C 13 57.267 0.02 . 1 . . . . . 701 ILE CA . 52399 1 234 . 1 . 1 51 51 ILE CB C 13 37.703 0.05 . 1 . . . . . 701 ILE CB . 52399 1 235 . 1 . 1 51 51 ILE N N 15 128.411 0.02 . 1 . . . . . 701 ILE N . 52399 1 236 . 1 . 1 52 52 ALA H H 1 8.415 0.00 . 1 . . . . . 702 ALA H . 52399 1 237 . 1 . 1 52 52 ALA C C 13 174.978 0.00 . 1 . . . . . 702 ALA C . 52399 1 238 . 1 . 1 52 52 ALA CA C 13 51.313 0.07 . 1 . . . . . 702 ALA CA . 52399 1 239 . 1 . 1 52 52 ALA CB C 13 22.723 0.08 . 1 . . . . . 702 ALA CB . 52399 1 240 . 1 . 1 52 52 ALA N N 15 129.508 0.02 . 1 . . . . . 702 ALA N . 52399 1 241 . 1 . 1 53 53 GLY H H 1 7.903 0.00 . 1 . . . . . 703 GLY H . 52399 1 242 . 1 . 1 53 53 GLY C C 13 173.241 0.00 . 1 . . . . . 703 GLY C . 52399 1 243 . 1 . 1 53 53 GLY CA C 13 45.266 0.06 . 1 . . . . . 703 GLY CA . 52399 1 244 . 1 . 1 53 53 GLY N N 15 109.709 0.04 . 1 . . . . . 703 GLY N . 52399 1 245 . 1 . 1 54 54 SER H H 1 7.672 0.00 . 1 . . . . . 704 SER H . 52399 1 246 . 1 . 1 54 54 SER C C 13 173.787 0.01 . 1 . . . . . 704 SER C . 52399 1 247 . 1 . 1 54 54 SER CA C 13 57.268 0.02 . 1 . . . . . 704 SER CA . 52399 1 248 . 1 . 1 54 54 SER CB C 13 64.604 0.04 . 1 . . . . . 704 SER CB . 52399 1 249 . 1 . 1 54 54 SER N N 15 113.363 0.03 . 1 . . . . . 704 SER N . 52399 1 250 . 1 . 1 55 55 GLU H H 1 8.865 0.00 . 1 . . . . . 705 GLU H . 52399 1 251 . 1 . 1 55 55 GLU C C 13 175.062 0.00 . 1 . . . . . 705 GLU C . 52399 1 252 . 1 . 1 55 55 GLU CA C 13 56.634 0.01 . 1 . . . . . 705 GLU CA . 52399 1 253 . 1 . 1 55 55 GLU CB C 13 29.774 0.00 . 1 . . . . . 705 GLU CB . 52399 1 254 . 1 . 1 55 55 GLU N N 15 123.966 0.03 . 1 . . . . . 705 GLU N . 52399 1 255 . 1 . 1 56 56 ASN H H 1 6.922 0.00 . 1 . . . . . 706 ASN H . 52399 1 256 . 1 . 1 56 56 ASN C C 13 175.502 0.00 . 1 . . . . . 706 ASN C . 52399 1 257 . 1 . 1 56 56 ASN CA C 13 52.106 0.09 . 1 . . . . . 706 ASN CA . 52399 1 258 . 1 . 1 56 56 ASN CB C 13 39.219 0.09 . 1 . . . . . 706 ASN CB . 52399 1 259 . 1 . 1 56 56 ASN N N 15 119.746 0.03 . 1 . . . . . 706 ASN N . 52399 1 260 . 1 . 1 57 57 ILE H H 1 8.385 0.00 . 1 . . . . . 707 ILE H . 52399 1 261 . 1 . 1 57 57 ILE C C 13 176.746 0.01 . 1 . . . . . 707 ILE C . 52399 1 262 . 1 . 1 57 57 ILE CA C 13 64.229 0.15 . 1 . . . . . 707 ILE CA . 52399 1 263 . 1 . 1 57 57 ILE CB C 13 38.049 0.00 . 1 . . . . . 707 ILE CB . 52399 1 264 . 1 . 1 57 57 ILE N N 15 119.652 0.06 . 1 . . . . . 707 ILE N . 52399 1 265 . 1 . 1 58 58 ARG H H 1 7.656 0.00 . 1 . . . . . 708 ARG H . 52399 1 266 . 1 . 1 58 58 ARG C C 13 179.844 0.00 . 1 . . . . . 708 ARG C . 52399 1 267 . 1 . 1 58 58 ARG CA C 13 59.556 0.04 . 1 . . . . . 708 ARG CA . 52399 1 268 . 1 . 1 58 58 ARG CB C 13 30.044 0.12 . 1 . . . . . 708 ARG CB . 52399 1 269 . 1 . 1 58 58 ARG N N 15 121.111 0.03 . 1 . . . . . 708 ARG N . 52399 1 270 . 1 . 1 59 59 VAL H H 1 8.021 0.00 . 1 . . . . . 709 VAL H . 52399 1 271 . 1 . 1 59 59 VAL C C 13 177.573 0.01 . 1 . . . . . 709 VAL C . 52399 1 272 . 1 . 1 59 59 VAL CA C 13 66.002 0.03 . 1 . . . . . 709 VAL CA . 52399 1 273 . 1 . 1 59 59 VAL CB C 13 32.291 0.01 . 1 . . . . . 709 VAL CB . 52399 1 274 . 1 . 1 59 59 VAL N N 15 120.824 0.02 . 1 . . . . . 709 VAL N . 52399 1 275 . 1 . 1 60 60 LYS H H 1 8.395 0.00 . 1 . . . . . 710 LYS H . 52399 1 276 . 1 . 1 60 60 LYS C C 13 179.107 0.00 . 1 . . . . . 710 LYS C . 52399 1 277 . 1 . 1 60 60 LYS CA C 13 60.120 0.03 . 1 . . . . . 710 LYS CA . 52399 1 278 . 1 . 1 60 60 LYS CB C 13 31.892 0.05 . 1 . . . . . 710 LYS CB . 52399 1 279 . 1 . 1 60 60 LYS N N 15 121.173 0.04 . 1 . . . . . 710 LYS N . 52399 1 280 . 1 . 1 61 61 ASN H H 1 8.048 0.00 . 1 . . . . . 711 ASN H . 52399 1 281 . 1 . 1 61 61 ASN C C 13 178.327 0.00 . 1 . . . . . 711 ASN C . 52399 1 282 . 1 . 1 61 61 ASN CA C 13 56.168 0.08 . 1 . . . . . 711 ASN CA . 52399 1 283 . 1 . 1 61 61 ASN CB C 13 37.925 0.07 . 1 . . . . . 711 ASN CB . 52399 1 284 . 1 . 1 61 61 ASN N N 15 117.746 0.05 . 1 . . . . . 711 ASN N . 52399 1 285 . 1 . 1 62 62 ILE H H 1 7.840 0.00 . 1 . . . . . 712 ILE H . 52399 1 286 . 1 . 1 62 62 ILE C C 13 180.298 0.00 . 1 . . . . . 712 ILE C . 52399 1 287 . 1 . 1 62 62 ILE CA C 13 62.677 0.03 . 1 . . . . . 712 ILE CA . 52399 1 288 . 1 . 1 62 62 ILE CB C 13 37.316 0.07 . 1 . . . . . 712 ILE CB . 52399 1 289 . 1 . 1 62 62 ILE N N 15 123.217 0.03 . 1 . . . . . 712 ILE N . 52399 1 290 . 1 . 1 63 63 ILE H H 1 8.437 0.00 . 1 . . . . . 713 ILE H . 52399 1 291 . 1 . 1 63 63 ILE C C 13 177.988 0.05 . 1 . . . . . 713 ILE C . 52399 1 292 . 1 . 1 63 63 ILE CA C 13 66.489 0.08 . 1 . . . . . 713 ILE CA . 52399 1 293 . 1 . 1 63 63 ILE CB C 13 37.573 0.00 . 1 . . . . . 713 ILE CB . 52399 1 294 . 1 . 1 63 63 ILE N N 15 127.439 0.03 . 1 . . . . . 713 ILE N . 52399 1 295 . 1 . 1 64 64 LEU H H 1 7.930 0.00 . 1 . . . . . 714 LEU H . 52399 1 296 . 1 . 1 64 64 LEU C C 13 179.270 0.00 . 1 . . . . . 714 LEU C . 52399 1 297 . 1 . 1 64 64 LEU CA C 13 57.549 0.01 . 1 . . . . . 714 LEU CA . 52399 1 298 . 1 . 1 64 64 LEU CB C 13 41.814 0.05 . 1 . . . . . 714 LEU CB . 52399 1 299 . 1 . 1 64 64 LEU N N 15 120.873 0.03 . 1 . . . . . 714 LEU N . 52399 1 300 . 1 . 1 65 65 SER H H 1 7.620 0.00 . 1 . . . . . 715 SER H . 52399 1 301 . 1 . 1 65 65 SER C C 13 175.704 0.01 . 1 . . . . . 715 SER C . 52399 1 302 . 1 . 1 65 65 SER CA C 13 61.283 0.09 . 1 . . . . . 715 SER CA . 52399 1 303 . 1 . 1 65 65 SER CB C 13 63.805 0.12 . 1 . . . . . 715 SER CB . 52399 1 304 . 1 . 1 65 65 SER N N 15 114.297 0.03 . 1 . . . . . 715 SER N . 52399 1 305 . 1 . 1 66 66 ASN H H 1 7.516 0.00 . 1 . . . . . 716 ASN H . 52399 1 306 . 1 . 1 66 66 ASN C C 13 174.944 0.00 . 1 . . . . . 716 ASN C . 52399 1 307 . 1 . 1 66 66 ASN CA C 13 54.019 0.06 . 1 . . . . . 716 ASN CA . 52399 1 308 . 1 . 1 66 66 ASN CB C 13 37.871 0.00 . 1 . . . . . 716 ASN CB . 52399 1 309 . 1 . 1 66 66 ASN N N 15 117.295 0.03 . 1 . . . . . 716 ASN N . 52399 1 310 . 1 . 1 68 68 HIS H H 1 8.388 0.00 . 1 . . . . . 718 HIS H . 52399 1 311 . 1 . 1 68 68 HIS N N 15 116.913 0.00 . 1 . . . . . 718 HIS N . 52399 1 312 . 1 . 1 69 69 ASP C C 13 175.388 0.00 . 1 . . . . . 719 ASP C . 52399 1 313 . 1 . 1 69 69 ASP CA C 13 55.275 0.05 . 1 . . . . . 719 ASP CA . 52399 1 314 . 1 . 1 69 69 ASP CB C 13 42.637 0.00 . 1 . . . . . 719 ASP CB . 52399 1 315 . 1 . 1 70 70 VAL H H 1 8.941 0.00 . 1 . . . . . 720 VAL H . 52399 1 316 . 1 . 1 70 70 VAL C C 13 175.043 0.00 . 1 . . . . . 720 VAL C . 52399 1 317 . 1 . 1 70 70 VAL CA C 13 60.932 0.07 . 1 . . . . . 720 VAL CA . 52399 1 318 . 1 . 1 70 70 VAL CB C 13 32.888 0.07 . 1 . . . . . 720 VAL CB . 52399 1 319 . 1 . 1 70 70 VAL N N 15 123.045 0.04 . 1 . . . . . 720 VAL N . 52399 1 320 . 1 . 1 71 71 VAL H H 1 9.375 0.00 . 1 . . . . . 721 VAL H . 52399 1 321 . 1 . 1 71 71 VAL C C 13 173.899 0.00 . 1 . . . . . 721 VAL C . 52399 1 322 . 1 . 1 71 71 VAL CA C 13 61.180 0.13 . 1 . . . . . 721 VAL CA . 52399 1 323 . 1 . 1 71 71 VAL CB C 13 36.172 0.05 . 1 . . . . . 721 VAL CB . 52399 1 324 . 1 . 1 71 71 VAL N N 15 130.498 0.04 . 1 . . . . . 721 VAL N . 52399 1 325 . 1 . 1 72 72 LYS H H 1 8.745 0.00 . 1 . . . . . 722 LYS H . 52399 1 326 . 1 . 1 72 72 LYS C C 13 176.806 0.00 . 1 . . . . . 722 LYS C . 52399 1 327 . 1 . 1 72 72 LYS CA C 13 55.350 0.01 . 1 . . . . . 722 LYS CA . 52399 1 328 . 1 . 1 72 72 LYS CB C 13 33.698 0.00 . 1 . . . . . 722 LYS CB . 52399 1 329 . 1 . 1 72 72 LYS N N 15 124.279 0.04 . 1 . . . . . 722 LYS N . 52399 1 330 . 1 . 1 73 73 PRO C C 13 176.415 0.00 . 1 . . . . . 723 PRO C . 52399 1 331 . 1 . 1 73 73 PRO CA C 13 65.315 0.06 . 1 . . . . . 723 PRO CA . 52399 1 332 . 1 . 1 73 73 PRO CB C 13 31.530 0.02 . 1 . . . . . 723 PRO CB . 52399 1 333 . 1 . 1 74 74 ALA H H 1 8.067 0.00 . 1 . . . . . 724 ALA H . 52399 1 334 . 1 . 1 74 74 ALA C C 13 179.302 0.00 . 1 . . . . . 724 ALA C . 52399 1 335 . 1 . 1 74 74 ALA CA C 13 55.335 0.06 . 1 . . . . . 724 ALA CA . 52399 1 336 . 1 . 1 74 74 ALA CB C 13 19.268 0.05 . 1 . . . . . 724 ALA CB . 52399 1 337 . 1 . 1 74 74 ALA N N 15 118.089 0.04 . 1 . . . . . 724 ALA N . 52399 1 338 . 1 . 1 75 75 TRP H H 1 7.591 0.00 . 1 . . . . . 725 TRP H . 52399 1 339 . 1 . 1 75 75 TRP HE1 H 1 11.213 0.01 . 1 . . . . . 725 TRP HE1 . 52399 1 340 . 1 . 1 75 75 TRP C C 13 177.349 0.00 . 1 . . . . . 725 TRP C . 52399 1 341 . 1 . 1 75 75 TRP CA C 13 61.127 0.02 . 1 . . . . . 725 TRP CA . 52399 1 342 . 1 . 1 75 75 TRP CB C 13 27.871 0.00 . 1 . . . . . 725 TRP CB . 52399 1 343 . 1 . 1 75 75 TRP N N 15 117.342 0.03 . 1 . . . . . 725 TRP N . 52399 1 344 . 1 . 1 76 76 LEU H H 1 6.428 0.00 . 1 . . . . . 726 LEU H . 52399 1 345 . 1 . 1 76 76 LEU CA C 13 56.733 0.00 . 1 . . . . . 726 LEU CA . 52399 1 346 . 1 . 1 76 76 LEU N N 15 118.595 0.02 . 1 . . . . . 726 LEU N . 52399 1 347 . 1 . 1 77 77 LEU H H 1 7.473 0.00 . 1 . . . . . 727 LEU H . 52399 1 348 . 1 . 1 77 77 LEU C C 13 179.793 0.00 . 1 . . . . . 727 LEU C . 52399 1 349 . 1 . 1 77 77 LEU CA C 13 57.951 0.00 . 1 . . . . . 727 LEU CA . 52399 1 350 . 1 . 1 77 77 LEU N N 15 115.064 0.01 . 1 . . . . . 727 LEU N . 52399 1 351 . 1 . 1 78 78 GLU H H 1 7.259 0.00 . 1 . . . . . 728 GLU H . 52399 1 352 . 1 . 1 78 78 GLU C C 13 180.064 0.00 . 1 . . . . . 728 GLU C . 52399 1 353 . 1 . 1 78 78 GLU CA C 13 59.351 0.07 . 1 . . . . . 728 GLU CA . 52399 1 354 . 1 . 1 78 78 GLU CB C 13 28.989 0.07 . 1 . . . . . 728 GLU CB . 52399 1 355 . 1 . 1 78 78 GLU N N 15 120.753 0.02 . 1 . . . . . 728 GLU N . 52399 1 356 . 1 . 1 79 79 CYS H H 1 7.237 0.00 . 1 . . . . . 729 CYS H . 52399 1 357 . 1 . 1 79 79 CYS C C 13 177.333 0.00 . 1 . . . . . 729 CYS C . 52399 1 358 . 1 . 1 79 79 CYS CA C 13 62.467 0.00 . 1 . . . . . 729 CYS CA . 52399 1 359 . 1 . 1 79 79 CYS CB C 13 26.376 0.00 . 1 . . . . . 729 CYS CB . 52399 1 360 . 1 . 1 79 79 CYS N N 15 121.853 0.03 . 1 . . . . . 729 CYS N . 52399 1 361 . 1 . 1 80 80 PHE H H 1 7.978 0.00 . 1 . . . . . 730 PHE H . 52399 1 362 . 1 . 1 80 80 PHE C C 13 178.751 0.00 . 1 . . . . . 730 PHE C . 52399 1 363 . 1 . 1 80 80 PHE CA C 13 56.961 0.06 . 1 . . . . . 730 PHE CA . 52399 1 364 . 1 . 1 80 80 PHE CB C 13 37.133 0.00 . 1 . . . . . 730 PHE CB . 52399 1 365 . 1 . 1 80 80 PHE N N 15 117.452 0.00 . 1 . . . . . 730 PHE N . 52399 1 366 . 1 . 1 81 81 LYS H H 1 8.067 0.00 . 1 . . . . . 731 LYS H . 52399 1 367 . 1 . 1 81 81 LYS C C 13 178.505 0.01 . 1 . . . . . 731 LYS C . 52399 1 368 . 1 . 1 81 81 LYS CA C 13 59.251 0.03 . 1 . . . . . 731 LYS CA . 52399 1 369 . 1 . 1 81 81 LYS CB C 13 33.184 0.05 . 1 . . . . . 731 LYS CB . 52399 1 370 . 1 . 1 81 81 LYS N N 15 119.164 0.04 . 1 . . . . . 731 LYS N . 52399 1 371 . 1 . 1 82 82 THR H H 1 7.574 0.00 . 1 . . . . . 732 THR H . 52399 1 372 . 1 . 1 82 82 THR C C 13 174.649 0.00 . 1 . . . . . 732 THR C . 52399 1 373 . 1 . 1 82 82 THR CA C 13 61.918 0.03 . 1 . . . . . 732 THR CA . 52399 1 374 . 1 . 1 82 82 THR CB C 13 71.490 0.07 . 1 . . . . . 732 THR CB . 52399 1 375 . 1 . 1 82 82 THR N N 15 106.523 0.04 . 1 . . . . . 732 THR N . 52399 1 376 . 1 . 1 83 83 LYS H H 1 7.941 0.00 . 1 . . . . . 733 LYS H . 52399 1 377 . 1 . 1 83 83 LYS C C 13 174.438 0.00 . 1 . . . . . 733 LYS C . 52399 1 378 . 1 . 1 83 83 LYS CA C 13 57.190 0.02 . 1 . . . . . 733 LYS CA . 52399 1 379 . 1 . 1 83 83 LYS CB C 13 29.559 0.08 . 1 . . . . . 733 LYS CB . 52399 1 380 . 1 . 1 83 83 LYS N N 15 121.878 0.03 . 1 . . . . . 733 LYS N . 52399 1 381 . 1 . 1 84 84 SER H H 1 8.140 0.00 . 1 . . . . . 734 SER H . 52399 1 382 . 1 . 1 84 84 SER C C 13 180.418 0.00 . 1 . . . . . 734 SER C . 52399 1 383 . 1 . 1 84 84 SER CA C 13 57.251 0.06 . 1 . . . . . 734 SER CA . 52399 1 384 . 1 . 1 84 84 SER CB C 13 67.110 0.07 . 1 . . . . . 734 SER CB . 52399 1 385 . 1 . 1 84 84 SER N N 15 113.280 0.04 . 1 . . . . . 734 SER N . 52399 1 386 . 1 . 1 85 85 PHE H H 1 8.801 0.00 . 1 . . . . . 735 PHE H . 52399 1 387 . 1 . 1 85 85 PHE C C 13 175.170 0.00 . 1 . . . . . 735 PHE C . 52399 1 388 . 1 . 1 85 85 PHE CA C 13 55.972 0.03 . 1 . . . . . 735 PHE CA . 52399 1 389 . 1 . 1 85 85 PHE CB C 13 37.946 0.09 . 1 . . . . . 735 PHE CB . 52399 1 390 . 1 . 1 85 85 PHE N N 15 123.834 0.04 . 1 . . . . . 735 PHE N . 52399 1 391 . 1 . 1 86 86 VAL H H 1 7.503 0.00 . 1 . . . . . 736 VAL H . 52399 1 392 . 1 . 1 86 86 VAL C C 13 174.571 0.00 . 1 . . . . . 736 VAL C . 52399 1 393 . 1 . 1 86 86 VAL CA C 13 61.526 0.02 . 1 . . . . . 736 VAL CA . 52399 1 394 . 1 . 1 86 86 VAL CB C 13 32.411 0.00 . 1 . . . . . 736 VAL CB . 52399 1 395 . 1 . 1 86 86 VAL N N 15 132.127 0.03 . 1 . . . . . 736 VAL N . 52399 1 396 . 1 . 1 87 87 PRO C C 13 177.450 0.00 . 1 . . . . . 737 PRO C . 52399 1 397 . 1 . 1 87 87 PRO CA C 13 63.212 0.00 . 1 . . . . . 737 PRO CA . 52399 1 398 . 1 . 1 87 87 PRO CB C 13 32.392 0.09 . 1 . . . . . 737 PRO CB . 52399 1 399 . 1 . 1 88 88 TRP H H 1 8.373 0.00 . 1 . . . . . 738 TRP H . 52399 1 400 . 1 . 1 88 88 TRP HE1 H 1 10.715 0.00 . 1 . . . . . 738 TRP HE1 . 52399 1 401 . 1 . 1 88 88 TRP C C 13 175.585 0.00 . 1 . . . . . 738 TRP C . 52399 1 402 . 1 . 1 88 88 TRP CA C 13 56.655 0.02 . 1 . . . . . 738 TRP CA . 52399 1 403 . 1 . 1 88 88 TRP CB C 13 30.191 0.09 . 1 . . . . . 738 TRP CB . 52399 1 404 . 1 . 1 88 88 TRP N N 15 120.803 0.03 . 1 . . . . . 738 TRP N . 52399 1 405 . 1 . 1 88 88 TRP NE1 N 15 133.274 0.00 . 1 . . . . . 738 TRP NE1 . 52399 1 406 . 1 . 1 89 89 GLN H H 1 6.806 0.00 . 1 . . . . . 739 GLN H . 52399 1 407 . 1 . 1 89 89 GLN C C 13 174.457 0.00 . 1 . . . . . 739 GLN C . 52399 1 408 . 1 . 1 89 89 GLN CA C 13 53.084 0.01 . 1 . . . . . 739 GLN CA . 52399 1 409 . 1 . 1 89 89 GLN CB C 13 30.993 0.00 . 1 . . . . . 739 GLN CB . 52399 1 410 . 1 . 1 89 89 GLN N N 15 116.261 0.03 . 1 . . . . . 739 GLN N . 52399 1 411 . 1 . 1 90 90 PRO C C 13 178.762 0.00 . 1 . . . . . 740 PRO C . 52399 1 412 . 1 . 1 90 90 PRO CA C 13 66.910 0.06 . 1 . . . . . 740 PRO CA . 52399 1 413 . 1 . 1 90 90 PRO CB C 13 31.675 0.00 . 1 . . . . . 740 PRO CB . 52399 1 414 . 1 . 1 91 91 ARG H H 1 8.346 0.00 . 1 . . . . . 741 ARG H . 52399 1 415 . 1 . 1 91 91 ARG C C 13 177.005 0.00 . 1 . . . . . 741 ARG C . 52399 1 416 . 1 . 1 91 91 ARG CA C 13 57.751 0.08 . 1 . . . . . 741 ARG CA . 52399 1 417 . 1 . 1 91 91 ARG CB C 13 28.408 0.06 . 1 . . . . . 741 ARG CB . 52399 1 418 . 1 . 1 91 91 ARG N N 15 113.937 0.04 . 1 . . . . . 741 ARG N . 52399 1 419 . 1 . 1 92 92 PHE H H 1 7.711 0.00 . 1 . . . . . 742 PHE H . 52399 1 420 . 1 . 1 92 92 PHE C C 13 174.663 0.00 . 1 . . . . . 742 PHE C . 52399 1 421 . 1 . 1 92 92 PHE CA C 13 55.937 0.04 . 1 . . . . . 742 PHE CA . 52399 1 422 . 1 . 1 92 92 PHE CB C 13 40.473 0.04 . 1 . . . . . 742 PHE CB . 52399 1 423 . 1 . 1 92 92 PHE N N 15 117.290 0.04 . 1 . . . . . 742 PHE N . 52399 1 424 . 1 . 1 93 93 MET H H 1 7.603 0.00 . 1 . . . . . 743 MET H . 52399 1 425 . 1 . 1 93 93 MET C C 13 176.613 0.00 . 1 . . . . . 743 MET C . 52399 1 426 . 1 . 1 93 93 MET CA C 13 54.244 0.08 . 1 . . . . . 743 MET CA . 52399 1 427 . 1 . 1 93 93 MET CB C 13 29.680 0.09 . 1 . . . . . 743 MET CB . 52399 1 428 . 1 . 1 93 93 MET N N 15 115.812 0.04 . 1 . . . . . 743 MET N . 52399 1 429 . 1 . 1 94 94 ILE H H 1 8.684 0.00 . 1 . . . . . 744 ILE H . 52399 1 430 . 1 . 1 94 94 ILE C C 13 176.316 0.00 . 1 . . . . . 744 ILE C . 52399 1 431 . 1 . 1 94 94 ILE CA C 13 62.718 0.02 . 1 . . . . . 744 ILE CA . 52399 1 432 . 1 . 1 94 94 ILE CB C 13 38.588 0.05 . 1 . . . . . 744 ILE CB . 52399 1 433 . 1 . 1 94 94 ILE N N 15 124.684 0.02 . 1 . . . . . 744 ILE N . 52399 1 434 . 1 . 1 95 95 HIS H H 1 8.140 0.00 . 1 . . . . . 745 HIS H . 52399 1 435 . 1 . 1 95 95 HIS C C 13 172.466 0.00 . 1 . . . . . 745 HIS C . 52399 1 436 . 1 . 1 95 95 HIS CA C 13 56.662 0.03 . 1 . . . . . 745 HIS CA . 52399 1 437 . 1 . 1 95 95 HIS CB C 13 35.125 0.09 . 1 . . . . . 745 HIS CB . 52399 1 438 . 1 . 1 95 95 HIS N N 15 117.845 0.03 . 1 . . . . . 745 HIS N . 52399 1 439 . 1 . 1 96 96 MET H H 1 7.619 0.00 . 1 . . . . . 746 MET H . 52399 1 440 . 1 . 1 96 96 MET C C 13 174.702 0.00 . 1 . . . . . 746 MET C . 52399 1 441 . 1 . 1 96 96 MET CA C 13 53.075 0.07 . 1 . . . . . 746 MET CA . 52399 1 442 . 1 . 1 96 96 MET CB C 13 35.600 0.17 . 1 . . . . . 746 MET CB . 52399 1 443 . 1 . 1 96 96 MET N N 15 126.168 0.03 . 1 . . . . . 746 MET N . 52399 1 444 . 1 . 1 97 97 CYS H H 1 9.038 0.00 . 1 . . . . . 747 CYS H . 52399 1 445 . 1 . 1 97 97 CYS C C 13 172.520 0.00 . 1 . . . . . 747 CYS C . 52399 1 446 . 1 . 1 97 97 CYS CA C 13 57.076 0.01 . 1 . . . . . 747 CYS CA . 52399 1 447 . 1 . 1 97 97 CYS CB C 13 25.767 0.00 . 1 . . . . . 747 CYS CB . 52399 1 448 . 1 . 1 97 97 CYS N N 15 122.835 0.03 . 1 . . . . . 747 CYS N . 52399 1 449 . 1 . 1 98 98 PRO C C 13 178.806 0.00 . 1 . . . . . 748 PRO C . 52399 1 450 . 1 . 1 98 98 PRO CA C 13 66.911 0.04 . 1 . . . . . 748 PRO CA . 52399 1 451 . 1 . 1 98 98 PRO CB C 13 32.112 0.07 . 1 . . . . . 748 PRO CB . 52399 1 452 . 1 . 1 99 99 SER H H 1 8.372 0.00 . 1 . . . . . 749 SER H . 52399 1 453 . 1 . 1 99 99 SER C C 13 176.903 0.00 . 1 . . . . . 749 SER C . 52399 1 454 . 1 . 1 99 99 SER CA C 13 60.942 0.20 . 1 . . . . . 749 SER CA . 52399 1 455 . 1 . 1 99 99 SER CB C 13 62.612 0.04 . 1 . . . . . 749 SER CB . 52399 1 456 . 1 . 1 99 99 SER N N 15 112.744 0.03 . 1 . . . . . 749 SER N . 52399 1 457 . 1 . 1 100 100 THR H H 1 7.407 0.00 . 1 . . . . . 750 THR H . 52399 1 458 . 1 . 1 100 100 THR C C 13 175.738 0.00 . 1 . . . . . 750 THR C . 52399 1 459 . 1 . 1 100 100 THR CA C 13 65.411 0.08 . 1 . . . . . 750 THR CA . 52399 1 460 . 1 . 1 100 100 THR CB C 13 67.712 0.09 . 1 . . . . . 750 THR CB . 52399 1 461 . 1 . 1 100 100 THR N N 15 123.351 0.05 . 1 . . . . . 750 THR N . 52399 1 462 . 1 . 1 101 101 LYS H H 1 8.449 0.00 . 1 . . . . . 751 LYS H . 52399 1 463 . 1 . 1 101 101 LYS C C 13 179.014 0.00 . 1 . . . . . 751 LYS C . 52399 1 464 . 1 . 1 101 101 LYS CA C 13 59.813 0.06 . 1 . . . . . 751 LYS CA . 52399 1 465 . 1 . 1 101 101 LYS CB C 13 32.443 0.11 . 1 . . . . . 751 LYS CB . 52399 1 466 . 1 . 1 101 101 LYS N N 15 123.214 0.04 . 1 . . . . . 751 LYS N . 52399 1 467 . 1 . 1 102 102 GLU H H 1 7.816 0.00 . 1 . . . . . 752 GLU H . 52399 1 468 . 1 . 1 102 102 GLU C C 13 178.026 0.00 . 1 . . . . . 752 GLU C . 52399 1 469 . 1 . 1 102 102 GLU CA C 13 58.730 0.02 . 1 . . . . . 752 GLU CA . 52399 1 470 . 1 . 1 102 102 GLU CB C 13 29.548 0.06 . 1 . . . . . 752 GLU CB . 52399 1 471 . 1 . 1 102 102 GLU N N 15 118.291 0.02 . 1 . . . . . 752 GLU N . 52399 1 472 . 1 . 1 103 103 HIS H H 1 7.667 0.00 . 1 . . . . . 753 HIS H . 52399 1 473 . 1 . 1 103 103 HIS C C 13 176.400 0.00 . 1 . . . . . 753 HIS C . 52399 1 474 . 1 . 1 103 103 HIS CA C 13 57.838 0.05 . 1 . . . . . 753 HIS CA . 52399 1 475 . 1 . 1 103 103 HIS CB C 13 29.026 0.01 . 1 . . . . . 753 HIS CB . 52399 1 476 . 1 . 1 103 103 HIS N N 15 117.785 0.03 . 1 . . . . . 753 HIS N . 52399 1 477 . 1 . 1 104 104 PHE H H 1 7.987 0.00 . 1 . . . . . 754 PHE H . 52399 1 478 . 1 . 1 104 104 PHE C C 13 176.401 0.00 . 1 . . . . . 754 PHE C . 52399 1 479 . 1 . 1 104 104 PHE CA C 13 59.628 0.03 . 1 . . . . . 754 PHE CA . 52399 1 480 . 1 . 1 104 104 PHE CB C 13 39.180 0.00 . 1 . . . . . 754 PHE CB . 52399 1 481 . 1 . 1 104 104 PHE N N 15 118.897 0.04 . 1 . . . . . 754 PHE N . 52399 1 482 . 1 . 1 105 105 ALA H H 1 7.952 0.00 . 1 . . . . . 755 ALA H . 52399 1 483 . 1 . 1 105 105 ALA C C 13 178.126 0.00 . 1 . . . . . 755 ALA C . 52399 1 484 . 1 . 1 105 105 ALA CA C 13 53.566 0.05 . 1 . . . . . 755 ALA CA . 52399 1 485 . 1 . 1 105 105 ALA CB C 13 18.795 0.06 . 1 . . . . . 755 ALA CB . 52399 1 486 . 1 . 1 105 105 ALA N N 15 123.750 0.04 . 1 . . . . . 755 ALA N . 52399 1 487 . 1 . 1 106 106 ARG H H 1 7.746 0.00 . 1 . . . . . 756 ARG H . 52399 1 488 . 1 . 1 106 106 ARG C C 13 176.559 0.00 . 1 . . . . . 756 ARG C . 52399 1 489 . 1 . 1 106 106 ARG CA C 13 56.450 0.03 . 1 . . . . . 756 ARG CA . 52399 1 490 . 1 . 1 106 106 ARG CB C 13 30.819 0.05 . 1 . . . . . 756 ARG CB . 52399 1 491 . 1 . 1 106 106 ARG N N 15 118.220 0.05 . 1 . . . . . 756 ARG N . 52399 1 492 . 1 . 1 107 107 GLU H H 1 8.008 0.00 . 1 . . . . . 757 GLU H . 52399 1 493 . 1 . 1 107 107 GLU C C 13 176.071 0.00 . 1 . . . . . 757 GLU C . 52399 1 494 . 1 . 1 107 107 GLU CA C 13 56.910 0.08 . 1 . . . . . 757 GLU CA . 52399 1 495 . 1 . 1 107 107 GLU CB C 13 30.503 0.02 . 1 . . . . . 757 GLU CB . 52399 1 496 . 1 . 1 107 107 GLU N N 15 120.466 0.03 . 1 . . . . . 757 GLU N . 52399 1 497 . 1 . 1 108 108 TYR H H 1 7.928 0.00 . 1 . . . . . 758 TYR H . 52399 1 498 . 1 . 1 108 108 TYR C C 13 174.719 0.00 . 1 . . . . . 758 TYR C . 52399 1 499 . 1 . 1 108 108 TYR CA C 13 57.496 0.08 . 1 . . . . . 758 TYR CA . 52399 1 500 . 1 . 1 108 108 TYR CB C 13 39.272 0.06 . 1 . . . . . 758 TYR CB . 52399 1 501 . 1 . 1 108 108 TYR N N 15 119.638 0.04 . 1 . . . . . 758 TYR N . 52399 1 502 . 1 . 1 109 109 ASP H H 1 7.841 0.00 . 1 . . . . . 759 ASP H . 52399 1 503 . 1 . 1 109 109 ASP C C 13 180.906 0.00 . 1 . . . . . 759 ASP C . 52399 1 504 . 1 . 1 109 109 ASP CA C 13 56.139 0.03 . 1 . . . . . 759 ASP CA . 52399 1 505 . 1 . 1 109 109 ASP CB C 13 42.134 0.00 . 1 . . . . . 759 ASP CB . 52399 1 506 . 1 . 1 109 109 ASP N N 15 127.161 0.03 . 1 . . . . . 759 ASP N . 52399 1 stop_ save_