data_53411 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53411 _Entry.Title ; Chemical Shifts of RIPK1 N545D RHIM in 20 mM MES ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-10-31 _Entry.Accession_date 2025-10-31 _Entry.Last_release_date 2025-10-31 _Entry.Original_release_date 2025-10-31 _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 . _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 Paula Polonio . . . . 53411 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53411 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 221 53411 '15N chemical shifts' 91 53411 '1H chemical shifts' 92 53411 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 . . 2026-01-20 . original BMRB . 53411 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 53401 'Chemical Shifts of RIPK1 RHIM in SDS' 53411 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53411 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Helical conformational tendencies in RIPK1 reveal early structural organization that may precede amyloid assembly ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _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 . _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 Paula Polonio . . . . 53411 1 2 Gustavo Titaux-Delgado . . . . 53411 1 3 Miguel Mompean . . . . 53411 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53411 _Assembly.ID 1 _Assembly.Name 'Monomeric RHIM of human RIPK1 N545D' _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 'RIPK1 N545D RHIM' 1 $entity_1 . . yes native no no . . . 53411 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53411 _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 ; MGSDKIHHHHHHENLYFQGH MPSLHNIPVPETNYLGNTPT MPFSSLPPTDESIKYTIYNS TGIQIGAYDYMEIGGTSSSL LDSTNTNFKEEPAAKYQAIF DNTTSLT ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 477,M 478,G 479,S ...... 581,S 582,L 583,T ; _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 107 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 477 MET . 53411 1 2 478 GLY . 53411 1 3 479 SER . 53411 1 4 480 ASP . 53411 1 5 481 LYS . 53411 1 6 482 ILE . 53411 1 7 483 HIS . 53411 1 8 484 HIS . 53411 1 9 485 HIS . 53411 1 10 486 HIS . 53411 1 11 487 HIS . 53411 1 12 488 HIS . 53411 1 13 489 GLU . 53411 1 14 490 ASN . 53411 1 15 491 LEU . 53411 1 16 492 TYR . 53411 1 17 493 PHE . 53411 1 18 494 GLN . 53411 1 19 495 GLY . 53411 1 20 496 HIS . 53411 1 21 497 MET . 53411 1 22 498 PRO . 53411 1 23 499 SER . 53411 1 24 500 LEU . 53411 1 25 501 HIS . 53411 1 26 502 ASN . 53411 1 27 503 ILE . 53411 1 28 504 PRO . 53411 1 29 505 VAL . 53411 1 30 506 PRO . 53411 1 31 507 GLU . 53411 1 32 508 THR . 53411 1 33 509 ASN . 53411 1 34 510 TYR . 53411 1 35 511 LEU . 53411 1 36 512 GLY . 53411 1 37 513 ASN . 53411 1 38 514 THR . 53411 1 39 515 PRO . 53411 1 40 516 THR . 53411 1 41 517 MET . 53411 1 42 518 PRO . 53411 1 43 519 PHE . 53411 1 44 520 SER . 53411 1 45 521 SER . 53411 1 46 522 LEU . 53411 1 47 523 PRO . 53411 1 48 524 PRO . 53411 1 49 525 THR . 53411 1 50 526 ASP . 53411 1 51 527 GLU . 53411 1 52 528 SER . 53411 1 53 529 ILE . 53411 1 54 530 LYS . 53411 1 55 531 TYR . 53411 1 56 532 THR . 53411 1 57 533 ILE . 53411 1 58 534 TYR . 53411 1 59 535 ASN . 53411 1 60 536 SER . 53411 1 61 537 THR . 53411 1 62 538 GLY . 53411 1 63 539 ILE . 53411 1 64 540 GLN . 53411 1 65 541 ILE . 53411 1 66 542 GLY . 53411 1 67 543 ALA . 53411 1 68 544 TYR . 53411 1 69 545 ASP . 53411 1 70 546 TYR . 53411 1 71 547 MET . 53411 1 72 548 GLU . 53411 1 73 549 ILE . 53411 1 74 550 GLY . 53411 1 75 551 GLY . 53411 1 76 552 THR . 53411 1 77 553 SER . 53411 1 78 554 SER . 53411 1 79 555 SER . 53411 1 80 556 LEU . 53411 1 81 557 LEU . 53411 1 82 558 ASP . 53411 1 83 559 SER . 53411 1 84 560 THR . 53411 1 85 561 ASN . 53411 1 86 562 THR . 53411 1 87 563 ASN . 53411 1 88 564 PHE . 53411 1 89 565 LYS . 53411 1 90 566 GLU . 53411 1 91 567 GLU . 53411 1 92 568 PRO . 53411 1 93 569 ALA . 53411 1 94 570 ALA . 53411 1 95 571 LYS . 53411 1 96 572 TYR . 53411 1 97 573 GLN . 53411 1 98 574 ALA . 53411 1 99 575 ILE . 53411 1 100 576 PHE . 53411 1 101 577 ASP . 53411 1 102 578 ASN . 53411 1 103 579 THR . 53411 1 104 580 THR . 53411 1 105 581 SER . 53411 1 106 582 LEU . 53411 1 107 583 THR . 53411 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 53411 1 . GLY 2 2 53411 1 . SER 3 3 53411 1 . ASP 4 4 53411 1 . LYS 5 5 53411 1 . ILE 6 6 53411 1 . HIS 7 7 53411 1 . HIS 8 8 53411 1 . HIS 9 9 53411 1 . HIS 10 10 53411 1 . HIS 11 11 53411 1 . HIS 12 12 53411 1 . GLU 13 13 53411 1 . ASN 14 14 53411 1 . LEU 15 15 53411 1 . TYR 16 16 53411 1 . PHE 17 17 53411 1 . GLN 18 18 53411 1 . GLY 19 19 53411 1 . HIS 20 20 53411 1 . MET 21 21 53411 1 . PRO 22 22 53411 1 . SER 23 23 53411 1 . LEU 24 24 53411 1 . HIS 25 25 53411 1 . ASN 26 26 53411 1 . ILE 27 27 53411 1 . PRO 28 28 53411 1 . VAL 29 29 53411 1 . PRO 30 30 53411 1 . GLU 31 31 53411 1 . THR 32 32 53411 1 . ASN 33 33 53411 1 . TYR 34 34 53411 1 . LEU 35 35 53411 1 . GLY 36 36 53411 1 . ASN 37 37 53411 1 . THR 38 38 53411 1 . PRO 39 39 53411 1 . THR 40 40 53411 1 . MET 41 41 53411 1 . PRO 42 42 53411 1 . PHE 43 43 53411 1 . SER 44 44 53411 1 . SER 45 45 53411 1 . LEU 46 46 53411 1 . PRO 47 47 53411 1 . PRO 48 48 53411 1 . THR 49 49 53411 1 . ASP 50 50 53411 1 . GLU 51 51 53411 1 . SER 52 52 53411 1 . ILE 53 53 53411 1 . LYS 54 54 53411 1 . TYR 55 55 53411 1 . THR 56 56 53411 1 . ILE 57 57 53411 1 . TYR 58 58 53411 1 . ASN 59 59 53411 1 . SER 60 60 53411 1 . THR 61 61 53411 1 . GLY 62 62 53411 1 . ILE 63 63 53411 1 . GLN 64 64 53411 1 . ILE 65 65 53411 1 . GLY 66 66 53411 1 . ALA 67 67 53411 1 . TYR 68 68 53411 1 . ASP 69 69 53411 1 . TYR 70 70 53411 1 . MET 71 71 53411 1 . GLU 72 72 53411 1 . ILE 73 73 53411 1 . GLY 74 74 53411 1 . GLY 75 75 53411 1 . THR 76 76 53411 1 . SER 77 77 53411 1 . SER 78 78 53411 1 . SER 79 79 53411 1 . LEU 80 80 53411 1 . LEU 81 81 53411 1 . ASP 82 82 53411 1 . SER 83 83 53411 1 . THR 84 84 53411 1 . ASN 85 85 53411 1 . THR 86 86 53411 1 . ASN 87 87 53411 1 . PHE 88 88 53411 1 . LYS 89 89 53411 1 . GLU 90 90 53411 1 . GLU 91 91 53411 1 . PRO 92 92 53411 1 . ALA 93 93 53411 1 . ALA 94 94 53411 1 . LYS 95 95 53411 1 . TYR 96 96 53411 1 . GLN 97 97 53411 1 . ALA 98 98 53411 1 . ILE 99 99 53411 1 . PHE 100 100 53411 1 . ASP 101 101 53411 1 . ASN 102 102 53411 1 . THR 103 103 53411 1 . THR 104 104 53411 1 . SER 105 105 53411 1 . LEU 106 106 53411 1 . THR 107 107 53411 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 53411 _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 . . . . . . . . . . . . . 53411 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 53411 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET-11a . . . 53411 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53411 _Sample.ID 1 _Sample.Name 'human RIPK1 N545D RHIM in 20 mM MES' _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 'RHIM of human RIPK1 N545D' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 21 . . uM . . . . 53411 1 2 MES 'natural abundance' . . . . . . 20 . . mM . . . . 53411 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 53411 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 53411 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 53411 _Sample_condition_list.ID 1 _Sample_condition_list.Name RIPK1N545DRHIM_MES_pH6.6 _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' 20 . mM 53411 1 pH 6.6 . pH 53411 1 pressure 1 . atm 53411 1 temperature 298 . K 53411 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53411 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53411 1 'peak picking' . 53411 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53411 _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 . 53411 2 processing . 53411 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 53411 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance Neo 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 53411 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53411 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53411 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53411 1 4 '3D C(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53411 1 5 '3D (H)N(COCA)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53411 1 6 '3D H(NCOCA)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53411 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 53411 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name RIPK1N545DRHIM_MES_pH6.6 _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 TMS 'methyl carbon' . . . . ppm 2.66 internal direct 1 . . . . . 53411 1 H 1 TMS protons . . . . ppm 0 internal direct 1 . . . . . 53411 1 N 15 TMS nitrogen . . . . ppm 0 internal direct 1 . . . . . 53411 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 53411 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RIPK1N545DRHIM_chemicalshifts_MES_pH6.6 _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' . . . 53411 1 2 '3D HNCA' . . . 53411 1 3 '3D CBCA(CO)NH' . . . 53411 1 4 '3D C(CO)NH' . . . 53411 1 5 '3D (H)N(COCA)NH' . . . 53411 1 6 '3D H(NCOCA)NH' . . . 53411 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'spectrometer error' 'all 13C' . 2.66 . 53411 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 . . 53411 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 2 2 GLY CA C 13 46.002 0.01 . 1 . . . . . 478 GLY CA . 53411 1 2 . 1 . 1 3 3 SER H H 1 8.247 0.00 . 1 . . . . . 479 SER H . 53411 1 3 . 1 . 1 3 3 SER CA C 13 58.525 0.08 . 1 . . . . . 479 SER CA . 53411 1 4 . 1 . 1 3 3 SER CB C 13 63.642 0.00 . 1 . . . . . 479 SER CB . 53411 1 5 . 1 . 1 3 3 SER N N 15 114.978 0.03 . 1 . . . . . 479 SER N . 53411 1 6 . 1 . 1 4 4 ASP H H 1 8.424 0.00 . 1 . . . . . 480 ASP H . 53411 1 7 . 1 . 1 4 4 ASP CA C 13 54.471 0.07 . 1 . . . . . 480 ASP CA . 53411 1 8 . 1 . 1 4 4 ASP CB C 13 40.828 0.05 . 1 . . . . . 480 ASP CB . 53411 1 9 . 1 . 1 4 4 ASP N N 15 121.747 0.03 . 1 . . . . . 480 ASP N . 53411 1 10 . 1 . 1 5 5 LYS H H 1 7.998 0.00 . 1 . . . . . 481 LYS H . 53411 1 11 . 1 . 1 5 5 LYS CA C 13 56.257 0.12 . 1 . . . . . 481 LYS CA . 53411 1 12 . 1 . 1 5 5 LYS CB C 13 32.605 0.00 . 1 . . . . . 481 LYS CB . 53411 1 13 . 1 . 1 5 5 LYS CG C 13 24.731 0.00 . 1 . . . . . 481 LYS CG . 53411 1 14 . 1 . 1 5 5 LYS CE C 13 42.020 0.00 . 1 . . . . . 481 LYS CE . 53411 1 15 . 1 . 1 5 5 LYS N N 15 120.289 0.04 . 1 . . . . . 481 LYS N . 53411 1 16 . 1 . 1 6 6 ILE H H 1 7.768 0.00 . 1 . . . . . 482 ILE H . 53411 1 17 . 1 . 1 6 6 ILE CA C 13 61.150 0.06 . 1 . . . . . 482 ILE CA . 53411 1 18 . 1 . 1 6 6 ILE N N 15 119.915 0.06 . 1 . . . . . 482 ILE N . 53411 1 19 . 1 . 1 7 7 HIS H H 1 8.184 0.00 . 1 . . . . . 483 HIS H . 53411 1 20 . 1 . 1 7 7 HIS N N 15 122.349 0.08 . 1 . . . . . 483 HIS N . 53411 1 21 . 1 . 1 8 8 HIS H H 1 8.360 0.00 . 1 . . . . . 484 HIS H . 53411 1 22 . 1 . 1 12 12 HIS CA C 13 56.159 0.10 . 1 . . . . . 488 HIS CA . 53411 1 23 . 1 . 1 12 12 HIS CB C 13 29.809 0.00 . 1 . . . . . 488 HIS CB . 53411 1 24 . 1 . 1 13 13 GLU H H 1 8.422 0.00 . 1 . . . . . 489 GLU H . 53411 1 25 . 1 . 1 13 13 GLU CA C 13 56.883 0.06 . 1 . . . . . 489 GLU CA . 53411 1 26 . 1 . 1 13 13 GLU CB C 13 30.267 0.00 . 1 . . . . . 489 GLU CB . 53411 1 27 . 1 . 1 13 13 GLU CG C 13 36.177 0.00 . 1 . . . . . 489 GLU CG . 53411 1 28 . 1 . 1 13 13 GLU N N 15 121.772 0.03 . 1 . . . . . 489 GLU N . 53411 1 29 . 1 . 1 14 14 ASN H H 1 8.462 0.00 . 1 . . . . . 490 ASN H . 53411 1 30 . 1 . 1 14 14 ASN CA C 13 53.471 0.09 . 1 . . . . . 490 ASN CA . 53411 1 31 . 1 . 1 14 14 ASN CB C 13 38.591 0.07 . 1 . . . . . 490 ASN CB . 53411 1 32 . 1 . 1 14 14 ASN N N 15 119.266 0.03 . 1 . . . . . 490 ASN N . 53411 1 33 . 1 . 1 15 15 LEU H H 1 8.005 0.00 . 1 . . . . . 491 LEU H . 53411 1 34 . 1 . 1 15 15 LEU CA C 13 55.498 0.07 . 1 . . . . . 491 LEU CA . 53411 1 35 . 1 . 1 15 15 LEU CB C 13 42.304 0.00 . 1 . . . . . 491 LEU CB . 53411 1 36 . 1 . 1 15 15 LEU N N 15 121.945 0.04 . 1 . . . . . 491 LEU N . 53411 1 37 . 1 . 1 16 16 TYR H H 1 7.940 0.00 . 1 . . . . . 492 TYR H . 53411 1 38 . 1 . 1 16 16 TYR CA C 13 57.853 0.00 . 1 . . . . . 492 TYR CA . 53411 1 39 . 1 . 1 16 16 TYR CB C 13 38.453 0.00 . 1 . . . . . 492 TYR CB . 53411 1 40 . 1 . 1 16 16 TYR N N 15 119.508 0.01 . 1 . . . . . 492 TYR N . 53411 1 41 . 1 . 1 17 17 PHE H H 1 7.949 0.00 . 1 . . . . . 493 PHE H . 53411 1 42 . 1 . 1 17 17 PHE CA C 13 57.733 0.06 . 1 . . . . . 493 PHE CA . 53411 1 43 . 1 . 1 17 17 PHE CB C 13 39.579 0.00 . 1 . . . . . 493 PHE CB . 53411 1 44 . 1 . 1 17 17 PHE N N 15 121.156 0.04 . 1 . . . . . 493 PHE N . 53411 1 45 . 1 . 1 18 18 GLN H H 1 8.166 0.01 . 1 . . . . . 494 GLN H . 53411 1 46 . 1 . 1 18 18 GLN CA C 13 55.836 0.17 . 1 . . . . . 494 GLN CA . 53411 1 47 . 1 . 1 18 18 GLN CB C 13 29.005 0.00 . 1 . . . . . 494 GLN CB . 53411 1 48 . 1 . 1 18 18 GLN N N 15 121.801 0.02 . 1 . . . . . 494 GLN N . 53411 1 49 . 1 . 1 19 19 GLY H H 1 7.783 0.00 . 1 . . . . . 495 GLY H . 53411 1 50 . 1 . 1 19 19 GLY CA C 13 45.142 0.10 . 1 . . . . . 495 GLY CA . 53411 1 51 . 1 . 1 19 19 GLY N N 15 108.644 0.05 . 1 . . . . . 495 GLY N . 53411 1 52 . 1 . 1 20 20 HIS H H 1 8.078 0.00 . 1 . . . . . 496 HIS H . 53411 1 53 . 1 . 1 20 20 HIS CA C 13 55.642 0.01 . 1 . . . . . 496 HIS CA . 53411 1 54 . 1 . 1 20 20 HIS CB C 13 30.316 0.05 . 1 . . . . . 496 HIS CB . 53411 1 55 . 1 . 1 20 20 HIS N N 15 118.524 0.03 . 1 . . . . . 496 HIS N . 53411 1 56 . 1 . 1 21 21 MET H H 1 8.246 0.00 . 1 . . . . . 497 MET H . 53411 1 57 . 1 . 1 21 21 MET CA C 13 53.326 0.00 . 1 . . . . . 497 MET CA . 53411 1 58 . 1 . 1 21 21 MET N N 15 122.880 0.05 . 1 . . . . . 497 MET N . 53411 1 59 . 1 . 1 22 22 PRO CA C 13 63.259 0.03 . 1 . . . . . 498 PRO CA . 53411 1 60 . 1 . 1 22 22 PRO CB C 13 31.958 0.02 . 1 . . . . . 498 PRO CB . 53411 1 61 . 1 . 1 22 22 PRO CG C 13 27.258 0.00 . 1 . . . . . 498 PRO CG . 53411 1 62 . 1 . 1 22 22 PRO CD C 13 50.460 0.00 . 1 . . . . . 498 PRO CD . 53411 1 63 . 1 . 1 23 23 SER H H 1 8.213 0.00 . 1 . . . . . 499 SER H . 53411 1 64 . 1 . 1 23 23 SER CA C 13 58.119 0.00 . 1 . . . . . 499 SER CA . 53411 1 65 . 1 . 1 23 23 SER N N 15 115.237 0.03 . 1 . . . . . 499 SER N . 53411 1 66 . 1 . 1 24 24 LEU H H 1 8.116 0.00 . 1 . . . . . 500 LEU H . 53411 1 67 . 1 . 1 24 24 LEU CA C 13 55.020 0.00 . 1 . . . . . 500 LEU CA . 53411 1 68 . 1 . 1 24 24 LEU CB C 13 42.255 0.00 . 1 . . . . . 500 LEU CB . 53411 1 69 . 1 . 1 24 24 LEU N N 15 123.557 0.04 . 1 . . . . . 500 LEU N . 53411 1 70 . 1 . 1 25 25 HIS H H 1 8.167 0.01 . 1 . . . . . 501 HIS H . 53411 1 71 . 1 . 1 25 25 HIS CA C 13 55.581 0.00 . 1 . . . . . 501 HIS CA . 53411 1 72 . 1 . 1 25 25 HIS N N 15 118.446 0.05 . 1 . . . . . 501 HIS N . 53411 1 73 . 1 . 1 26 26 ASN CA C 13 53.102 0.10 . 1 . . . . . 502 ASN CA . 53411 1 74 . 1 . 1 26 26 ASN CB C 13 38.840 0.05 . 1 . . . . . 502 ASN CB . 53411 1 75 . 1 . 1 27 27 ILE H H 1 7.934 0.00 . 1 . . . . . 503 ILE H . 53411 1 76 . 1 . 1 27 27 ILE CA C 13 58.576 0.00 . 1 . . . . . 503 ILE CA . 53411 1 77 . 1 . 1 27 27 ILE N N 15 122.100 0.03 . 1 . . . . . 503 ILE N . 53411 1 78 . 1 . 1 28 28 PRO CA C 13 62.988 0.02 . 1 . . . . . 504 PRO CA . 53411 1 79 . 1 . 1 28 28 PRO CB C 13 32.136 0.00 . 1 . . . . . 504 PRO CB . 53411 1 80 . 1 . 1 29 29 VAL H H 1 8.088 0.00 . 1 . . . . . 505 VAL H . 53411 1 81 . 1 . 1 29 29 VAL CA C 13 59.800 0.00 . 1 . . . . . 505 VAL CA . 53411 1 82 . 1 . 1 29 29 VAL N N 15 121.480 0.02 . 1 . . . . . 505 VAL N . 53411 1 83 . 1 . 1 30 30 PRO CA C 13 63.168 0.09 . 1 . . . . . 506 PRO CA . 53411 1 84 . 1 . 1 30 30 PRO CB C 13 32.175 0.05 . 1 . . . . . 506 PRO CB . 53411 1 85 . 1 . 1 30 30 PRO CG C 13 27.300 0.00 . 1 . . . . . 506 PRO CG . 53411 1 86 . 1 . 1 31 31 GLU H H 1 8.469 0.00 . 1 . . . . . 507 GLU H . 53411 1 87 . 1 . 1 31 31 GLU CA C 13 56.897 0.04 . 1 . . . . . 507 GLU CA . 53411 1 88 . 1 . 1 31 31 GLU CB C 13 30.199 0.00 . 1 . . . . . 507 GLU CB . 53411 1 89 . 1 . 1 31 31 GLU CG C 13 36.384 0.00 . 1 . . . . . 507 GLU CG . 53411 1 90 . 1 . 1 31 31 GLU N N 15 120.972 0.02 . 1 . . . . . 507 GLU N . 53411 1 91 . 1 . 1 32 32 THR H H 1 8.012 0.00 . 1 . . . . . 508 THR H . 53411 1 92 . 1 . 1 32 32 THR CA C 13 61.796 0.09 . 1 . . . . . 508 THR CA . 53411 1 93 . 1 . 1 32 32 THR CB C 13 69.692 0.00 . 1 . . . . . 508 THR CB . 53411 1 94 . 1 . 1 32 32 THR CG2 C 13 21.614 0.00 . 1 . . . . . 508 THR CG2 . 53411 1 95 . 1 . 1 32 32 THR N N 15 114.288 0.02 . 1 . . . . . 508 THR N . 53411 1 96 . 1 . 1 33 33 ASN H H 1 8.317 0.00 . 1 . . . . . 509 ASN H . 53411 1 97 . 1 . 1 33 33 ASN CA C 13 53.035 0.08 . 1 . . . . . 509 ASN CA . 53411 1 98 . 1 . 1 33 33 ASN CB C 13 38.764 0.04 . 1 . . . . . 509 ASN CB . 53411 1 99 . 1 . 1 33 33 ASN N N 15 120.948 0.03 . 1 . . . . . 509 ASN N . 53411 1 100 . 1 . 1 34 34 TYR H H 1 8.067 0.00 . 1 . . . . . 510 TYR H . 53411 1 101 . 1 . 1 34 34 TYR CA C 13 58.149 0.03 . 1 . . . . . 510 TYR CA . 53411 1 102 . 1 . 1 34 34 TYR CB C 13 38.402 0.07 . 1 . . . . . 510 TYR CB . 53411 1 103 . 1 . 1 34 34 TYR N N 15 120.747 0.02 . 1 . . . . . 510 TYR N . 53411 1 104 . 1 . 1 35 35 LEU H H 1 8.048 0.00 . 1 . . . . . 511 LEU H . 53411 1 105 . 1 . 1 35 35 LEU CA C 13 55.087 0.06 . 1 . . . . . 511 LEU CA . 53411 1 106 . 1 . 1 35 35 LEU CB C 13 41.975 0.18 . 1 . . . . . 511 LEU CB . 53411 1 107 . 1 . 1 35 35 LEU N N 15 123.628 0.02 . 1 . . . . . 511 LEU N . 53411 1 108 . 1 . 1 36 36 GLY H H 1 7.723 0.00 . 1 . . . . . 512 GLY H . 53411 1 109 . 1 . 1 36 36 GLY CA C 13 45.279 0.04 . 1 . . . . . 512 GLY CA . 53411 1 110 . 1 . 1 36 36 GLY N N 15 108.247 0.01 . 1 . . . . . 512 GLY N . 53411 1 111 . 1 . 1 37 37 ASN H H 1 8.161 0.01 . 1 . . . . . 513 ASN H . 53411 1 112 . 1 . 1 37 37 ASN CA C 13 53.009 0.04 . 1 . . . . . 513 ASN CA . 53411 1 113 . 1 . 1 37 37 ASN CB C 13 39.058 0.00 . 1 . . . . . 513 ASN CB . 53411 1 114 . 1 . 1 37 37 ASN N N 15 118.199 0.02 . 1 . . . . . 513 ASN N . 53411 1 115 . 1 . 1 38 38 THR H H 1 8.060 0.00 . 1 . . . . . 514 THR H . 53411 1 116 . 1 . 1 38 38 THR CA C 13 59.860 0.00 . 1 . . . . . 514 THR CA . 53411 1 117 . 1 . 1 38 38 THR N N 15 116.585 0.03 . 1 . . . . . 514 THR N . 53411 1 118 . 1 . 1 39 39 PRO CA C 13 63.254 0.07 . 1 . . . . . 515 PRO CA . 53411 1 119 . 1 . 1 39 39 PRO CB C 13 32.318 0.00 . 1 . . . . . 515 PRO CB . 53411 1 120 . 1 . 1 39 39 PRO CG C 13 27.265 0.00 . 1 . . . . . 515 PRO CG . 53411 1 121 . 1 . 1 40 40 THR H H 1 8.085 0.00 . 1 . . . . . 516 THR H . 53411 1 122 . 1 . 1 40 40 THR CA C 13 61.783 0.13 . 1 . . . . . 516 THR CA . 53411 1 123 . 1 . 1 40 40 THR CB C 13 69.683 0.00 . 1 . . . . . 516 THR CB . 53411 1 124 . 1 . 1 40 40 THR CG2 C 13 21.628 0.00 . 1 . . . . . 516 THR CG2 . 53411 1 125 . 1 . 1 40 40 THR N N 15 114.267 0.03 . 1 . . . . . 516 THR N . 53411 1 126 . 1 . 1 41 41 MET H H 1 8.190 0.00 . 1 . . . . . 517 MET H . 53411 1 127 . 1 . 1 41 41 MET CA C 13 53.108 0.00 . 1 . . . . . 517 MET CA . 53411 1 128 . 1 . 1 41 41 MET N N 15 123.738 0.03 . 1 . . . . . 517 MET N . 53411 1 129 . 1 . 1 42 42 PRO CA C 13 63.097 0.12 . 1 . . . . . 518 PRO CA . 53411 1 130 . 1 . 1 42 42 PRO CB C 13 31.711 0.00 . 1 . . . . . 518 PRO CB . 53411 1 131 . 1 . 1 43 43 PHE H H 1 8.132 0.00 . 1 . . . . . 519 PHE H . 53411 1 132 . 1 . 1 43 43 PHE CA C 13 57.749 0.08 . 1 . . . . . 519 PHE CA . 53411 1 133 . 1 . 1 43 43 PHE N N 15 119.905 0.02 . 1 . . . . . 519 PHE N . 53411 1 134 . 1 . 1 44 44 SER H H 1 8.051 0.00 . 1 . . . . . 520 SER H . 53411 1 135 . 1 . 1 44 44 SER CA C 13 57.974 0.05 . 1 . . . . . 520 SER CA . 53411 1 136 . 1 . 1 44 44 SER CB C 13 63.966 0.00 . 1 . . . . . 520 SER CB . 53411 1 137 . 1 . 1 44 44 SER N N 15 116.624 0.06 . 1 . . . . . 520 SER N . 53411 1 138 . 1 . 1 45 45 SER H H 1 8.145 0.01 . 1 . . . . . 521 SER H . 53411 1 139 . 1 . 1 45 45 SER CA C 13 58.195 0.06 . 1 . . . . . 521 SER CA . 53411 1 140 . 1 . 1 45 45 SER CB C 13 63.967 0.09 . 1 . . . . . 521 SER CB . 53411 1 141 . 1 . 1 45 45 SER N N 15 117.698 0.03 . 1 . . . . . 521 SER N . 53411 1 142 . 1 . 1 46 46 LEU H H 1 8.028 0.01 . 1 . . . . . 522 LEU H . 53411 1 143 . 1 . 1 46 46 LEU CA C 13 52.986 0.00 . 1 . . . . . 522 LEU CA . 53411 1 144 . 1 . 1 46 46 LEU N N 15 124.742 0.06 . 1 . . . . . 522 LEU N . 53411 1 145 . 1 . 1 48 48 PRO CA C 13 62.855 0.05 . 1 . . . . . 524 PRO CA . 53411 1 146 . 1 . 1 48 48 PRO CB C 13 32.108 0.00 . 1 . . . . . 524 PRO CB . 53411 1 147 . 1 . 1 48 48 PRO CD C 13 50.476 0.00 . 1 . . . . . 524 PRO CD . 53411 1 148 . 1 . 1 49 49 THR H H 1 8.093 0.00 . 1 . . . . . 525 THR H . 53411 1 149 . 1 . 1 49 49 THR CA C 13 61.568 0.07 . 1 . . . . . 525 THR CA . 53411 1 150 . 1 . 1 49 49 THR CB C 13 69.761 0.00 . 1 . . . . . 525 THR CB . 53411 1 151 . 1 . 1 49 49 THR CG2 C 13 21.704 0.00 . 1 . . . . . 525 THR CG2 . 53411 1 152 . 1 . 1 49 49 THR N N 15 113.473 0.03 . 1 . . . . . 525 THR N . 53411 1 153 . 1 . 1 50 50 ASP H H 1 8.232 0.00 . 1 . . . . . 526 ASP H . 53411 1 154 . 1 . 1 50 50 ASP CA C 13 54.478 0.02 . 1 . . . . . 526 ASP CA . 53411 1 155 . 1 . 1 50 50 ASP CB C 13 41.005 0.00 . 1 . . . . . 526 ASP CB . 53411 1 156 . 1 . 1 50 50 ASP N N 15 122.261 0.03 . 1 . . . . . 526 ASP N . 53411 1 157 . 1 . 1 51 51 GLU H H 1 8.424 0.00 . 1 . . . . . 527 GLU H . 53411 1 158 . 1 . 1 51 51 GLU CA C 13 57.244 0.04 . 1 . . . . . 527 GLU CA . 53411 1 159 . 1 . 1 51 51 GLU CB C 13 30.025 0.00 . 1 . . . . . 527 GLU CB . 53411 1 160 . 1 . 1 51 51 GLU CG C 13 36.198 0.00 . 1 . . . . . 527 GLU CG . 53411 1 161 . 1 . 1 51 51 GLU N N 15 121.829 0.04 . 1 . . . . . 527 GLU N . 53411 1 162 . 1 . 1 52 52 SER H H 1 8.313 0.00 . 1 . . . . . 528 SER H . 53411 1 163 . 1 . 1 52 52 SER CA C 13 59.573 0.13 . 1 . . . . . 528 SER CA . 53411 1 164 . 1 . 1 52 52 SER CB C 13 63.485 0.00 . 1 . . . . . 528 SER CB . 53411 1 165 . 1 . 1 52 52 SER N N 15 116.052 0.03 . 1 . . . . . 528 SER N . 53411 1 166 . 1 . 1 53 53 ILE H H 1 7.717 0.00 . 1 . . . . . 529 ILE H . 53411 1 167 . 1 . 1 53 53 ILE CA C 13 61.621 0.02 . 1 . . . . . 529 ILE CA . 53411 1 168 . 1 . 1 53 53 ILE CG2 C 13 17.554 0.00 . 1 . . . . . 529 ILE CG2 . 53411 1 169 . 1 . 1 53 53 ILE N N 15 121.741 0.02 . 1 . . . . . 529 ILE N . 53411 1 170 . 1 . 1 54 54 LYS H H 1 7.945 0.00 . 1 . . . . . 530 LYS H . 53411 1 171 . 1 . 1 54 54 LYS CA C 13 56.404 0.05 . 1 . . . . . 530 LYS CA . 53411 1 172 . 1 . 1 54 54 LYS CB C 13 32.896 0.00 . 1 . . . . . 530 LYS CB . 53411 1 173 . 1 . 1 54 54 LYS N N 15 123.603 0.06 . 1 . . . . . 530 LYS N . 53411 1 174 . 1 . 1 55 55 TYR H H 1 7.939 0.00 . 1 . . . . . 531 TYR H . 53411 1 175 . 1 . 1 55 55 TYR CA C 13 57.782 0.00 . 1 . . . . . 531 TYR CA . 53411 1 176 . 1 . 1 55 55 TYR CB C 13 38.766 0.06 . 1 . . . . . 531 TYR CB . 53411 1 177 . 1 . 1 55 55 TYR N N 15 120.063 0.04 . 1 . . . . . 531 TYR N . 53411 1 178 . 1 . 1 56 56 THR H H 1 8.003 0.00 . 1 . . . . . 532 THR H . 53411 1 179 . 1 . 1 56 56 THR CA C 13 61.842 0.20 . 1 . . . . . 532 THR CA . 53411 1 180 . 1 . 1 56 56 THR CB C 13 69.716 0.00 . 1 . . . . . 532 THR CB . 53411 1 181 . 1 . 1 56 56 THR CG2 C 13 21.646 0.00 . 1 . . . . . 532 THR CG2 . 53411 1 182 . 1 . 1 56 56 THR N N 15 115.944 0.04 . 1 . . . . . 532 THR N . 53411 1 183 . 1 . 1 57 57 ILE H H 1 7.967 0.00 . 1 . . . . . 533 ILE H . 53411 1 184 . 1 . 1 57 57 ILE CA C 13 61.292 0.05 . 1 . . . . . 533 ILE CA . 53411 1 185 . 1 . 1 57 57 ILE CB C 13 38.732 0.00 . 1 . . . . . 533 ILE CB . 53411 1 186 . 1 . 1 57 57 ILE CG2 C 13 17.634 0.00 . 1 . . . . . 533 ILE CG2 . 53411 1 187 . 1 . 1 57 57 ILE N N 15 122.209 0.04 . 1 . . . . . 533 ILE N . 53411 1 188 . 1 . 1 58 58 TYR H H 1 8.110 0.00 . 1 . . . . . 534 TYR H . 53411 1 189 . 1 . 1 58 58 TYR CA C 13 57.811 0.11 . 1 . . . . . 534 TYR CA . 53411 1 190 . 1 . 1 58 58 TYR CB C 13 38.992 0.00 . 1 . . . . . 534 TYR CB . 53411 1 191 . 1 . 1 58 58 TYR N N 15 123.452 0.05 . 1 . . . . . 534 TYR N . 53411 1 192 . 1 . 1 59 59 ASN H H 1 8.200 0.00 . 1 . . . . . 535 ASN H . 53411 1 193 . 1 . 1 59 59 ASN CA C 13 52.855 0.01 . 1 . . . . . 535 ASN CA . 53411 1 194 . 1 . 1 59 59 ASN CB C 13 39.059 0.07 . 1 . . . . . 535 ASN CB . 53411 1 195 . 1 . 1 59 59 ASN N N 15 120.249 0.01 . 1 . . . . . 535 ASN N . 53411 1 196 . 1 . 1 60 60 SER H H 1 8.218 0.01 . 1 . . . . . 536 SER H . 53411 1 197 . 1 . 1 60 60 SER CA C 13 59.001 0.03 . 1 . . . . . 536 SER CA . 53411 1 198 . 1 . 1 60 60 SER CB C 13 63.681 0.00 . 1 . . . . . 536 SER CB . 53411 1 199 . 1 . 1 60 60 SER N N 15 115.906 0.08 . 1 . . . . . 536 SER N . 53411 1 200 . 1 . 1 61 61 THR H H 1 8.020 0.01 . 1 . . . . . 537 THR H . 53411 1 201 . 1 . 1 61 61 THR CA C 13 62.035 0.08 . 1 . . . . . 537 THR CA . 53411 1 202 . 1 . 1 61 61 THR CB C 13 69.632 0.00 . 1 . . . . . 537 THR CB . 53411 1 203 . 1 . 1 61 61 THR CG2 C 13 21.560 0.00 . 1 . . . . . 537 THR CG . 53411 1 204 . 1 . 1 61 61 THR N N 15 114.059 0.07 . 1 . . . . . 537 THR N . 53411 1 205 . 1 . 1 62 62 GLY H H 1 8.178 0.00 . 1 . . . . . 538 GLY H . 53411 1 206 . 1 . 1 62 62 GLY CA C 13 45.423 0.14 . 1 . . . . . 538 GLY CA . 53411 1 207 . 1 . 1 62 62 GLY N N 15 110.496 0.01 . 1 . . . . . 538 GLY N . 53411 1 208 . 1 . 1 63 63 ILE H H 1 7.832 0.00 . 1 . . . . . 539 ILE H . 53411 1 209 . 1 . 1 63 63 ILE CA C 13 60.908 0.04 . 1 . . . . . 539 ILE CA . 53411 1 210 . 1 . 1 63 63 ILE CB C 13 39.017 0.00 . 1 . . . . . 539 ILE CB . 53411 1 211 . 1 . 1 63 63 ILE N N 15 120.090 0.03 . 1 . . . . . 539 ILE N . 53411 1 212 . 1 . 1 64 64 GLN H H 1 8.392 0.00 . 1 . . . . . 540 GLN H . 53411 1 213 . 1 . 1 64 64 GLN CA C 13 55.451 0.11 . 1 . . . . . 540 GLN CA . 53411 1 214 . 1 . 1 64 64 GLN CB C 13 29.475 0.00 . 1 . . . . . 540 GLN CB . 53411 1 215 . 1 . 1 64 64 GLN CG C 13 33.695 0.00 . 1 . . . . . 540 GLN CG . 53411 1 216 . 1 . 1 64 64 GLN N N 15 125.079 0.02 . 1 . . . . . 540 GLN N . 53411 1 217 . 1 . 1 65 65 ILE H H 1 8.192 0.00 . 1 . . . . . 541 ILE H . 53411 1 218 . 1 . 1 65 65 ILE CA C 13 61.275 0.01 . 1 . . . . . 541 ILE CA . 53411 1 219 . 1 . 1 65 65 ILE N N 15 123.011 0.02 . 1 . . . . . 541 ILE N . 53411 1 220 . 1 . 1 66 66 GLY H H 1 8.340 0.00 . 1 . . . . . 542 GLY H . 53411 1 221 . 1 . 1 66 66 GLY CA C 13 45.081 0.04 . 1 . . . . . 542 GLY CA . 53411 1 222 . 1 . 1 66 66 GLY N N 15 112.943 0.04 . 1 . . . . . 542 GLY N . 53411 1 223 . 1 . 1 67 67 ALA H H 1 7.942 0.00 . 1 . . . . . 543 ALA H . 53411 1 224 . 1 . 1 67 67 ALA CA C 13 52.420 0.07 . 1 . . . . . 543 ALA CA . 53411 1 225 . 1 . 1 67 67 ALA CB C 13 19.360 0.02 . 1 . . . . . 543 ALA CB . 53411 1 226 . 1 . 1 67 67 ALA N N 15 123.257 0.01 . 1 . . . . . 543 ALA N . 53411 1 227 . 1 . 1 68 68 TYR H H 1 8.021 0.00 . 1 . . . . . 544 TYR H . 53411 1 228 . 1 . 1 68 68 TYR CA C 13 57.403 0.10 . 1 . . . . . 544 TYR CA . 53411 1 229 . 1 . 1 68 68 TYR CB C 13 38.731 0.04 . 1 . . . . . 544 TYR CB . 53411 1 230 . 1 . 1 68 68 TYR N N 15 118.452 0.03 . 1 . . . . . 544 TYR N . 53411 1 231 . 1 . 1 69 69 ASP H H 1 8.061 0.00 . 1 . . . . . 545 ASP H . 53411 1 232 . 1 . 1 69 69 ASP CA C 13 54.279 0.06 . 1 . . . . . 545 ASP CA . 53411 1 233 . 1 . 1 69 69 ASP CB C 13 40.903 0.00 . 1 . . . . . 545 ASP CB . 53411 1 234 . 1 . 1 69 69 ASP N N 15 121.438 0.03 . 1 . . . . . 545 ASP N . 53411 1 235 . 1 . 1 70 70 TYR H H 1 7.866 0.01 . 1 . . . . . 546 TYR H . 53411 1 236 . 1 . 1 70 70 TYR CA C 13 58.191 0.06 . 1 . . . . . 546 TYR CA . 53411 1 237 . 1 . 1 70 70 TYR CB C 13 38.444 0.07 . 1 . . . . . 546 TYR CB . 53411 1 238 . 1 . 1 70 70 TYR N N 15 119.810 0.02 . 1 . . . . . 546 TYR N . 53411 1 239 . 1 . 1 71 71 MET H H 1 7.941 0.00 . 1 . . . . . 547 MET H . 53411 1 240 . 1 . 1 71 71 MET CA C 13 55.478 0.09 . 1 . . . . . 547 MET CA . 53411 1 241 . 1 . 1 71 71 MET CB C 13 33.027 0.00 . 1 . . . . . 547 MET CB . 53411 1 242 . 1 . 1 71 71 MET CG C 13 32.032 0.00 . 1 . . . . . 547 MET CG . 53411 1 243 . 1 . 1 71 71 MET N N 15 121.328 0.03 . 1 . . . . . 547 MET N . 53411 1 244 . 1 . 1 72 72 GLU H H 1 8.134 0.00 . 1 . . . . . 548 GLU H . 53411 1 245 . 1 . 1 72 72 GLU CA C 13 56.448 0.10 . 1 . . . . . 548 GLU CA . 53411 1 246 . 1 . 1 72 72 GLU CB C 13 30.110 0.00 . 1 . . . . . 548 GLU CB . 53411 1 247 . 1 . 1 72 72 GLU CG C 13 36.069 0.00 . 1 . . . . . 548 GLU CG . 53411 1 248 . 1 . 1 72 72 GLU N N 15 121.843 0.02 . 1 . . . . . 548 GLU N . 53411 1 249 . 1 . 1 73 73 ILE H H 1 8.078 0.00 . 1 . . . . . 549 ILE H . 53411 1 250 . 1 . 1 73 73 ILE CA C 13 61.393 0.05 . 1 . . . . . 549 ILE CA . 53411 1 251 . 1 . 1 73 73 ILE CB C 13 38.380 0.00 . 1 . . . . . 549 ILE CB . 53411 1 252 . 1 . 1 73 73 ILE CG2 C 13 17.229 0.00 . 1 . . . . . 549 ILE CG2 . 53411 1 253 . 1 . 1 73 73 ILE CD1 C 13 12.880 0.00 . 1 . . . . . 549 ILE CD1 . 53411 1 254 . 1 . 1 73 73 ILE N N 15 121.666 0.02 . 1 . . . . . 549 ILE N . 53411 1 255 . 1 . 1 74 74 GLY H H 1 8.407 0.00 . 1 . . . . . 550 GLY H . 53411 1 256 . 1 . 1 74 74 GLY CA C 13 45.381 0.18 . 1 . . . . . 550 GLY CA . 53411 1 257 . 1 . 1 74 74 GLY N N 15 112.537 0.04 . 1 . . . . . 550 GLY N . 53411 1 258 . 1 . 1 75 75 GLY H H 1 8.178 0.00 . 1 . . . . . 551 GLY H . 53411 1 259 . 1 . 1 75 75 GLY CA C 13 45.250 0.06 . 1 . . . . . 551 GLY CA . 53411 1 260 . 1 . 1 75 75 GLY N N 15 108.556 0.03 . 1 . . . . . 551 GLY N . 53411 1 261 . 1 . 1 76 76 THR H H 1 8.066 0.00 . 1 . . . . . 552 THR H . 53411 1 262 . 1 . 1 76 76 THR CA C 13 61.702 0.06 . 1 . . . . . 552 THR CA . 53411 1 263 . 1 . 1 76 76 THR CB C 13 69.736 0.00 . 1 . . . . . 552 THR CB . 53411 1 264 . 1 . 1 76 76 THR CG2 C 13 21.681 0.00 . 1 . . . . . 552 THR CG . 53411 1 265 . 1 . 1 76 76 THR N N 15 113.238 0.01 . 1 . . . . . 552 THR N . 53411 1 266 . 1 . 1 77 77 SER H H 1 8.348 0.00 . 1 . . . . . 553 SER H . 53411 1 267 . 1 . 1 77 77 SER CA C 13 58.474 0.02 . 1 . . . . . 553 SER CA . 53411 1 268 . 1 . 1 77 77 SER CB C 13 63.678 0.00 . 1 . . . . . 553 SER CB . 53411 1 269 . 1 . 1 77 77 SER N N 15 118.018 0.03 . 1 . . . . . 553 SER N . 53411 1 270 . 1 . 1 78 78 SER H H 1 8.317 0.01 . 1 . . . . . 554 SER H . 53411 1 271 . 1 . 1 78 78 SER CA C 13 58.519 0.06 . 1 . . . . . 554 SER CA . 53411 1 272 . 1 . 1 78 78 SER CB C 13 63.727 0.00 . 1 . . . . . 554 SER CB . 53411 1 273 . 1 . 1 78 78 SER N N 15 117.899 0.01 . 1 . . . . . 554 SER N . 53411 1 274 . 1 . 1 79 79 SER H H 1 8.260 0.00 . 1 . . . . . 555 SER H . 53411 1 275 . 1 . 1 79 79 SER CA C 13 58.541 0.05 . 1 . . . . . 555 SER CA . 53411 1 276 . 1 . 1 79 79 SER CB C 13 63.662 0.00 . 1 . . . . . 555 SER CB . 53411 1 277 . 1 . 1 79 79 SER N N 15 117.812 0.01 . 1 . . . . . 555 SER N . 53411 1 278 . 1 . 1 80 80 LEU H H 1 8.102 0.00 . 1 . . . . . 556 LEU H . 53411 1 279 . 1 . 1 80 80 LEU CA C 13 55.443 0.07 . 1 . . . . . 556 LEU CA . 53411 1 280 . 1 . 1 80 80 LEU CB C 13 42.035 0.00 . 1 . . . . . 556 LEU CB . 53411 1 281 . 1 . 1 80 80 LEU CG C 13 24.533 0.00 . 1 . . . . . 556 LEU CG . 53411 1 282 . 1 . 1 80 80 LEU CD1 C 13 27.303 0.00 . 1 . . . . . 556 LEU CD . 53411 1 283 . 1 . 1 80 80 LEU CD2 C 13 27.303 0.00 . 1 . . . . . 556 LEU CD . 53411 1 284 . 1 . 1 80 80 LEU N N 15 123.654 0.01 . 1 . . . . . 556 LEU N . 53411 1 285 . 1 . 1 81 81 LEU H H 1 7.974 0.00 . 1 . . . . . 557 LEU H . 53411 1 286 . 1 . 1 81 81 LEU CA C 13 55.199 0.07 . 1 . . . . . 557 LEU CA . 53411 1 287 . 1 . 1 81 81 LEU CB C 13 42.234 0.00 . 1 . . . . . 557 LEU CB . 53411 1 288 . 1 . 1 81 81 LEU N N 15 121.796 0.03 . 1 . . . . . 557 LEU N . 53411 1 289 . 1 . 1 82 82 ASP H H 1 8.122 0.00 . 1 . . . . . 558 ASP H . 53411 1 290 . 1 . 1 82 82 ASP CA C 13 54.304 0.06 . 1 . . . . . 558 ASP CA . 53411 1 291 . 1 . 1 82 82 ASP CB C 13 41.079 0.00 . 1 . . . . . 558 ASP CB . 53411 1 292 . 1 . 1 82 82 ASP N N 15 120.892 0.02 . 1 . . . . . 558 ASP N . 53411 1 293 . 1 . 1 83 83 SER H H 1 8.221 0.00 . 1 . . . . . 559 SER H . 53411 1 294 . 1 . 1 83 83 SER CA C 13 58.770 0.03 . 1 . . . . . 559 SER CA . 53411 1 295 . 1 . 1 83 83 SER CB C 13 63.721 0.10 . 1 . . . . . 559 SER CB . 53411 1 296 . 1 . 1 83 83 SER N N 15 116.523 0.02 . 1 . . . . . 559 SER N . 53411 1 297 . 1 . 1 84 84 THR H H 1 8.165 0.00 . 1 . . . . . 560 THR H . 53411 1 298 . 1 . 1 84 84 THR CA C 13 62.568 0.05 . 1 . . . . . 560 THR CA . 53411 1 299 . 1 . 1 84 84 THR CB C 13 69.653 0.02 . 1 . . . . . 560 THR CB . 53411 1 300 . 1 . 1 84 84 THR N N 15 115.062 0.02 . 1 . . . . . 560 THR N . 53411 1 301 . 1 . 1 85 85 ASN H H 1 8.232 0.00 . 1 . . . . . 561 ASN H . 53411 1 302 . 1 . 1 85 85 ASN CA C 13 53.349 0.00 . 1 . . . . . 561 ASN CA . 53411 1 303 . 1 . 1 85 85 ASN CB C 13 38.829 0.02 . 1 . . . . . 561 ASN CB . 53411 1 304 . 1 . 1 85 85 ASN N N 15 120.727 0.01 . 1 . . . . . 561 ASN N . 53411 1 305 . 1 . 1 86 86 THR H H 1 8.030 0.00 . 1 . . . . . 562 THR H . 53411 1 306 . 1 . 1 86 86 THR CA C 13 61.968 0.11 . 1 . . . . . 562 THR CA . 53411 1 307 . 1 . 1 86 86 THR CB C 13 69.459 0.00 . 1 . . . . . 562 THR CB . 53411 1 308 . 1 . 1 86 86 THR CG2 C 13 21.615 0.00 . 1 . . . . . 562 THR CG . 53411 1 309 . 1 . 1 86 86 THR N N 15 114.170 0.03 . 1 . . . . . 562 THR N . 53411 1 310 . 1 . 1 87 87 ASN H H 1 8.279 0.01 . 1 . . . . . 563 ASN H . 53411 1 311 . 1 . 1 87 87 ASN CA C 13 53.194 0.00 . 1 . . . . . 563 ASN CA . 53411 1 312 . 1 . 1 87 87 ASN CB C 13 38.730 0.00 . 1 . . . . . 563 ASN CB . 53411 1 313 . 1 . 1 87 87 ASN N N 15 120.538 0.01 . 1 . . . . . 563 ASN N . 53411 1 314 . 1 . 1 88 88 PHE H H 1 8.022 0.00 . 1 . . . . . 564 PHE H . 53411 1 315 . 1 . 1 88 88 PHE CA C 13 57.857 0.08 . 1 . . . . . 564 PHE CA . 53411 1 316 . 1 . 1 88 88 PHE CB C 13 39.361 0.02 . 1 . . . . . 564 PHE CB . 53411 1 317 . 1 . 1 88 88 PHE N N 15 120.747 0.01 . 1 . . . . . 564 PHE N . 53411 1 318 . 1 . 1 89 89 LYS H H 1 7.997 0.00 . 1 . . . . . 565 LYS H . 53411 1 319 . 1 . 1 89 89 LYS CA C 13 55.904 0.10 . 1 . . . . . 565 LYS CA . 53411 1 320 . 1 . 1 89 89 LYS CB C 13 33.237 0.00 . 1 . . . . . 565 LYS CB . 53411 1 321 . 1 . 1 89 89 LYS CG C 13 24.790 0.00 . 1 . . . . . 565 LYS CG . 53411 1 322 . 1 . 1 89 89 LYS CD C 13 28.897 0.00 . 1 . . . . . 565 LYS CD . 53411 1 323 . 1 . 1 89 89 LYS N N 15 123.302 0.02 . 1 . . . . . 565 LYS N . 53411 1 324 . 1 . 1 90 90 GLU H H 1 8.178 0.00 . 1 . . . . . 566 GLU H . 53411 1 325 . 1 . 1 90 90 GLU CA C 13 56.014 0.06 . 1 . . . . . 566 GLU CA . 53411 1 326 . 1 . 1 90 90 GLU CB C 13 30.493 0.00 . 1 . . . . . 566 GLU CB . 53411 1 327 . 1 . 1 90 90 GLU CG C 13 36.105 0.00 . 1 . . . . . 566 GLU CG . 53411 1 328 . 1 . 1 90 90 GLU N N 15 122.208 0.05 . 1 . . . . . 566 GLU N . 53411 1 329 . 1 . 1 91 91 GLU H H 1 8.371 0.00 . 1 . . . . . 567 GLU H . 53411 1 330 . 1 . 1 91 91 GLU CA C 13 54.188 0.00 . 1 . . . . . 567 GLU CA . 53411 1 331 . 1 . 1 91 91 GLU N N 15 124.040 0.01 . 1 . . . . . 567 GLU N . 53411 1 332 . 1 . 1 92 92 PRO CA C 13 63.206 0.10 . 1 . . . . . 568 PRO CA . 53411 1 333 . 1 . 1 92 92 PRO CB C 13 31.823 0.13 . 1 . . . . . 568 PRO CB . 53411 1 334 . 1 . 1 92 92 PRO CG C 13 27.315 0.00 . 1 . . . . . 568 PRO CG . 53411 1 335 . 1 . 1 92 92 PRO CD C 13 50.472 0.00 . 1 . . . . . 568 PRO CD . 53411 1 336 . 1 . 1 93 93 ALA H H 1 8.289 0.00 . 1 . . . . . 569 ALA H . 53411 1 337 . 1 . 1 93 93 ALA CA C 13 52.589 0.04 . 1 . . . . . 569 ALA CA . 53411 1 338 . 1 . 1 93 93 ALA CB C 13 19.023 0.03 . 1 . . . . . 569 ALA CB . 53411 1 339 . 1 . 1 93 93 ALA N N 15 123.526 0.02 . 1 . . . . . 569 ALA N . 53411 1 340 . 1 . 1 94 94 ALA H H 1 8.090 0.00 . 1 . . . . . 570 ALA H . 53411 1 341 . 1 . 1 94 94 ALA CA C 13 52.558 0.04 . 1 . . . . . 570 ALA CA . 53411 1 342 . 1 . 1 94 94 ALA CB C 13 19.078 0.08 . 1 . . . . . 570 ALA CB . 53411 1 343 . 1 . 1 94 94 ALA N N 15 122.645 0.02 . 1 . . . . . 570 ALA N . 53411 1 344 . 1 . 1 95 95 LYS H H 1 8.020 0.00 . 1 . . . . . 571 LYS H . 53411 1 345 . 1 . 1 95 95 LYS CA C 13 56.338 0.04 . 1 . . . . . 571 LYS CA . 53411 1 346 . 1 . 1 95 95 LYS CB C 13 32.953 0.01 . 1 . . . . . 571 LYS CB . 53411 1 347 . 1 . 1 95 95 LYS CG C 13 24.771 0.00 . 1 . . . . . 571 LYS CG . 53411 1 348 . 1 . 1 95 95 LYS CD C 13 28.916 0.00 . 1 . . . . . 571 LYS CD . 53411 1 349 . 1 . 1 95 95 LYS N N 15 119.880 0.01 . 1 . . . . . 571 LYS N . 53411 1 350 . 1 . 1 96 96 TYR H H 1 8.002 0.00 . 1 . . . . . 572 TYR H . 53411 1 351 . 1 . 1 96 96 TYR CA C 13 57.766 0.09 . 1 . . . . . 572 TYR CA . 53411 1 352 . 1 . 1 96 96 TYR CB C 13 38.660 0.05 . 1 . . . . . 572 TYR CB . 53411 1 353 . 1 . 1 96 96 TYR N N 15 120.686 0.01 . 1 . . . . . 572 TYR N . 53411 1 354 . 1 . 1 97 97 GLN H H 1 7.994 0.00 . 1 . . . . . 573 GLN H . 53411 1 355 . 1 . 1 97 97 GLN CA C 13 55.475 0.02 . 1 . . . . . 573 GLN CA . 53411 1 356 . 1 . 1 97 97 GLN CB C 13 29.705 0.00 . 1 . . . . . 573 GLN CB . 53411 1 357 . 1 . 1 97 97 GLN CG C 13 33.647 0.00 . 1 . . . . . 573 GLN CG . 53411 1 358 . 1 . 1 97 97 GLN N N 15 122.530 0.04 . 1 . . . . . 573 GLN N . 53411 1 359 . 1 . 1 98 98 ALA H H 1 8.110 0.00 . 1 . . . . . 574 ALA H . 53411 1 360 . 1 . 1 98 98 ALA CA C 13 52.400 0.06 . 1 . . . . . 574 ALA CA . 53411 1 361 . 1 . 1 98 98 ALA CB C 13 19.115 0.02 . 1 . . . . . 574 ALA CB . 53411 1 362 . 1 . 1 98 98 ALA N N 15 125.554 0.01 . 1 . . . . . 574 ALA N . 53411 1 363 . 1 . 1 99 99 ILE H H 1 7.828 0.00 . 1 . . . . . 575 ILE H . 53411 1 364 . 1 . 1 99 99 ILE CA C 13 60.991 0.06 . 1 . . . . . 575 ILE CA . 53411 1 365 . 1 . 1 99 99 ILE CB C 13 38.888 0.06 . 1 . . . . . 575 ILE CB . 53411 1 366 . 1 . 1 99 99 ILE CG1 C 13 27.221 0.00 . 1 . . . . . 575 ILE CG1 . 53411 1 367 . 1 . 1 99 99 ILE CG2 C 13 17.518 0.00 . 1 . . . . . 575 ILE CG2 . 53411 1 368 . 1 . 1 99 99 ILE N N 15 119.318 0.02 . 1 . . . . . 575 ILE N . 53411 1 369 . 1 . 1 100 100 PHE H H 1 8.150 0.00 . 1 . . . . . 576 PHE H . 53411 1 370 . 1 . 1 100 100 PHE CA C 13 57.391 0.01 . 1 . . . . . 576 PHE CA . 53411 1 371 . 1 . 1 100 100 PHE CB C 13 39.730 0.03 . 1 . . . . . 576 PHE CB . 53411 1 372 . 1 . 1 100 100 PHE N N 15 123.948 0.04 . 1 . . . . . 576 PHE N . 53411 1 373 . 1 . 1 101 101 ASP H H 1 8.167 0.00 . 1 . . . . . 577 ASP H . 53411 1 374 . 1 . 1 101 101 ASP CA C 13 53.914 0.06 . 1 . . . . . 577 ASP CA . 53411 1 375 . 1 . 1 101 101 ASP CB C 13 41.130 0.02 . 1 . . . . . 577 ASP CB . 53411 1 376 . 1 . 1 101 101 ASP N N 15 122.256 0.01 . 1 . . . . . 577 ASP N . 53411 1 377 . 1 . 1 102 102 ASN H H 1 8.293 0.00 . 1 . . . . . 578 ASN H . 53411 1 378 . 1 . 1 102 102 ASN CA C 13 53.449 0.08 . 1 . . . . . 578 ASN CA . 53411 1 379 . 1 . 1 102 102 ASN CB C 13 38.644 0.00 . 1 . . . . . 578 ASN CB . 53411 1 380 . 1 . 1 102 102 ASN N N 15 119.879 0.01 . 1 . . . . . 578 ASN N . 53411 1 381 . 1 . 1 103 103 THR H H 1 8.225 0.00 . 1 . . . . . 579 THR H . 53411 1 382 . 1 . 1 103 103 THR CA C 13 62.618 0.07 . 1 . . . . . 579 THR CA . 53411 1 383 . 1 . 1 103 103 THR CB C 13 69.654 0.00 . 1 . . . . . 579 THR CB . 53411 1 384 . 1 . 1 103 103 THR CG2 C 13 21.616 0.00 . 1 . . . . . 579 THR CG2 . 53411 1 385 . 1 . 1 103 103 THR N N 15 113.847 0.01 . 1 . . . . . 579 THR N . 53411 1 386 . 1 . 1 104 104 THR H H 1 8.021 0.00 . 1 . . . . . 580 THR H . 53411 1 387 . 1 . 1 104 104 THR CA C 13 61.956 0.11 . 1 . . . . . 580 THR CA . 53411 1 388 . 1 . 1 104 104 THR CB C 13 69.648 0.03 . 1 . . . . . 580 THR CB . 53411 1 389 . 1 . 1 104 104 THR CG2 C 13 21.606 0.00 . 1 . . . . . 580 THR CG2 . 53411 1 390 . 1 . 1 104 104 THR N N 15 116.114 0.02 . 1 . . . . . 580 THR N . 53411 1 391 . 1 . 1 105 105 SER H H 1 8.211 0.00 . 1 . . . . . 581 SER H . 53411 1 392 . 1 . 1 105 105 SER CA C 13 58.196 0.02 . 1 . . . . . 581 SER CA . 53411 1 393 . 1 . 1 105 105 SER CB C 13 63.617 0.06 . 1 . . . . . 581 SER CB . 53411 1 394 . 1 . 1 105 105 SER N N 15 118.293 0.01 . 1 . . . . . 581 SER N . 53411 1 395 . 1 . 1 106 106 LEU H H 1 8.293 0.00 . 1 . . . . . 582 LEU H . 53411 1 396 . 1 . 1 106 106 LEU CA C 13 55.397 0.01 . 1 . . . . . 582 LEU CA . 53411 1 397 . 1 . 1 106 106 LEU CB C 13 42.285 0.00 . 1 . . . . . 582 LEU CB . 53411 1 398 . 1 . 1 106 106 LEU CG C 13 27.145 0.00 . 1 . . . . . 582 LEU CG . 53411 1 399 . 1 . 1 106 106 LEU CD1 C 13 25.002 0.00 . 1 . . . . . 582 LEU CD1 . 53411 1 400 . 1 . 1 106 106 LEU CD2 C 13 23.202 0.00 . 1 . . . . . 582 LEU CD2 . 53411 1 401 . 1 . 1 106 106 LEU N N 15 124.913 0.01 . 1 . . . . . 582 LEU N . 53411 1 402 . 1 . 1 107 107 THR H H 1 7.625 0.00 . 1 . . . . . 583 THR H . 53411 1 403 . 1 . 1 107 107 THR CA C 13 62.966 0.00 . 1 . . . . . 583 THR CA . 53411 1 404 . 1 . 1 107 107 THR N N 15 119.039 0.03 . 1 . . . . . 583 THR N . 53411 1 stop_ save_