data_51110 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51110 _Entry.Title ; Backbone 1H, 15N Chemical Shift Assignments for RGL1-Ras-association domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-29 _Entry.Accession_date 2021-09-29 _Entry.Last_release_date 2021-09-29 _Entry.Original_release_date 2021-09-29 _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 Ben Eves . J. . 0000-0003-0181-2847 51110 2 Teklab Gebregiworgis . . . 0000-0002-1489-4813 51110 3 Genevieve Gasmi-Seabrook . M.C. . 0000-0003-1079-4417 51110 4 Douglas Kuntz . A. . . 51110 5 Gilbert Prive . G. . . 51110 6 Christopher Marshall . B. . 0000-0002-7571-5700 51110 7 Mitsu Ikura . . . 0000-0002-9524-1303 51110 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Princess Margaret Cancer Centre, University Health Network' . 51110 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51110 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 76 51110 '1H chemical shifts' 76 51110 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 2 . . 2022-05-26 2021-09-29 update BMRB 'update entry citation' 51110 1 . . 2022-03-11 2021-09-29 original author 'original release' 51110 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51110 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35257782 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structures of RGL1 RAS-Association domain in complex with KRAS and the oncogenic G12V mutant ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 434 _Citation.Journal_issue 9 _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 167527 _Citation.Page_last 167527 _Citation.Year 2022 _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 Ben Eves . J. . . 51110 1 2 Teklab Gebregiworgis . . . . 51110 1 3 Genevieve Gasmi-Seabrook . M.C. . . 51110 1 4 Douglas Kuntz . A. . . 51110 1 5 Gilbert Prive . G. . . 51110 1 6 Christopher Marshall . B. . . 51110 1 7 Mitsu Ikura . . . . 51110 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51110 _Assembly.ID 1 _Assembly.Name 'RGL1-Ras-association domain monomer' _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 'RGL1-Ras-association domain monomer' 1 $entity_1 . . yes native no no . . . 51110 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51110 _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 ; QQNEDTCIIRISVEDNNGNM YKSIMLTSQDKTPAVIQRAM LKHNLDSDPAEEYELVQVIS EDKELVIPDSANVFYAMNSQ VNFDFILRKKNSM ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not available' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'guanine nucleotide exchange factor of the RAS-like (Ral) small GTPases' 51110 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 1 679 GLN . 51110 1 2 680 GLN . 51110 1 3 681 ASN . 51110 1 4 682 GLU . 51110 1 5 683 ASP . 51110 1 6 684 THR . 51110 1 7 685 CYS . 51110 1 8 686 ILE . 51110 1 9 687 ILE . 51110 1 10 688 ARG . 51110 1 11 689 ILE . 51110 1 12 690 SER . 51110 1 13 691 VAL . 51110 1 14 692 GLU . 51110 1 15 693 ASP . 51110 1 16 694 ASN . 51110 1 17 695 ASN . 51110 1 18 696 GLY . 51110 1 19 697 ASN . 51110 1 20 698 MET . 51110 1 21 699 TYR . 51110 1 22 700 LYS . 51110 1 23 701 SER . 51110 1 24 702 ILE . 51110 1 25 703 MET . 51110 1 26 704 LEU . 51110 1 27 705 THR . 51110 1 28 706 SER . 51110 1 29 707 GLN . 51110 1 30 708 ASP . 51110 1 31 709 LYS . 51110 1 32 710 THR . 51110 1 33 711 PRO . 51110 1 34 712 ALA . 51110 1 35 713 VAL . 51110 1 36 714 ILE . 51110 1 37 715 GLN . 51110 1 38 716 ARG . 51110 1 39 717 ALA . 51110 1 40 718 MET . 51110 1 41 719 LEU . 51110 1 42 720 LYS . 51110 1 43 721 HIS . 51110 1 44 722 ASN . 51110 1 45 723 LEU . 51110 1 46 724 ASP . 51110 1 47 725 SER . 51110 1 48 726 ASP . 51110 1 49 727 PRO . 51110 1 50 728 ALA . 51110 1 51 729 GLU . 51110 1 52 730 GLU . 51110 1 53 731 TYR . 51110 1 54 732 GLU . 51110 1 55 733 LEU . 51110 1 56 734 VAL . 51110 1 57 735 GLN . 51110 1 58 736 VAL . 51110 1 59 737 ILE . 51110 1 60 738 SER . 51110 1 61 739 GLU . 51110 1 62 740 ASP . 51110 1 63 741 LYS . 51110 1 64 742 GLU . 51110 1 65 743 LEU . 51110 1 66 744 VAL . 51110 1 67 745 ILE . 51110 1 68 746 PRO . 51110 1 69 747 ASP . 51110 1 70 748 SER . 51110 1 71 749 ALA . 51110 1 72 750 ASN . 51110 1 73 751 VAL . 51110 1 74 752 PHE . 51110 1 75 753 TYR . 51110 1 76 754 ALA . 51110 1 77 755 MET . 51110 1 78 756 ASN . 51110 1 79 757 SER . 51110 1 80 758 GLN . 51110 1 81 759 VAL . 51110 1 82 760 ASN . 51110 1 83 761 PHE . 51110 1 84 762 ASP . 51110 1 85 763 PHE . 51110 1 86 764 ILE . 51110 1 87 765 LEU . 51110 1 88 766 ARG . 51110 1 89 767 LYS . 51110 1 90 768 LYS . 51110 1 91 769 ASN . 51110 1 92 770 SER . 51110 1 93 771 MET . 51110 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 . GLN 1 1 51110 1 . GLN 2 2 51110 1 . ASN 3 3 51110 1 . GLU 4 4 51110 1 . ASP 5 5 51110 1 . THR 6 6 51110 1 . CYS 7 7 51110 1 . ILE 8 8 51110 1 . ILE 9 9 51110 1 . ARG 10 10 51110 1 . ILE 11 11 51110 1 . SER 12 12 51110 1 . VAL 13 13 51110 1 . GLU 14 14 51110 1 . ASP 15 15 51110 1 . ASN 16 16 51110 1 . ASN 17 17 51110 1 . GLY 18 18 51110 1 . ASN 19 19 51110 1 . MET 20 20 51110 1 . TYR 21 21 51110 1 . LYS 22 22 51110 1 . SER 23 23 51110 1 . ILE 24 24 51110 1 . MET 25 25 51110 1 . LEU 26 26 51110 1 . THR 27 27 51110 1 . SER 28 28 51110 1 . GLN 29 29 51110 1 . ASP 30 30 51110 1 . LYS 31 31 51110 1 . THR 32 32 51110 1 . PRO 33 33 51110 1 . ALA 34 34 51110 1 . VAL 35 35 51110 1 . ILE 36 36 51110 1 . GLN 37 37 51110 1 . ARG 38 38 51110 1 . ALA 39 39 51110 1 . MET 40 40 51110 1 . LEU 41 41 51110 1 . LYS 42 42 51110 1 . HIS 43 43 51110 1 . ASN 44 44 51110 1 . LEU 45 45 51110 1 . ASP 46 46 51110 1 . SER 47 47 51110 1 . ASP 48 48 51110 1 . PRO 49 49 51110 1 . ALA 50 50 51110 1 . GLU 51 51 51110 1 . GLU 52 52 51110 1 . TYR 53 53 51110 1 . GLU 54 54 51110 1 . LEU 55 55 51110 1 . VAL 56 56 51110 1 . GLN 57 57 51110 1 . VAL 58 58 51110 1 . ILE 59 59 51110 1 . SER 60 60 51110 1 . GLU 61 61 51110 1 . ASP 62 62 51110 1 . LYS 63 63 51110 1 . GLU 64 64 51110 1 . LEU 65 65 51110 1 . VAL 66 66 51110 1 . ILE 67 67 51110 1 . PRO 68 68 51110 1 . ASP 69 69 51110 1 . SER 70 70 51110 1 . ALA 71 71 51110 1 . ASN 72 72 51110 1 . VAL 73 73 51110 1 . PHE 74 74 51110 1 . TYR 75 75 51110 1 . ALA 76 76 51110 1 . MET 77 77 51110 1 . ASN 78 78 51110 1 . SER 79 79 51110 1 . GLN 80 80 51110 1 . VAL 81 81 51110 1 . ASN 82 82 51110 1 . PHE 83 83 51110 1 . ASP 84 84 51110 1 . PHE 85 85 51110 1 . ILE 86 86 51110 1 . LEU 87 87 51110 1 . ARG 88 88 51110 1 . LYS 89 89 51110 1 . LYS 90 90 51110 1 . ASN 91 91 51110 1 . SER 92 92 51110 1 . MET 93 93 51110 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 51110 _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 . . . . . . . . . . . . . 51110 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 51110 _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 . . pGEXascpac . . . 51110 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51110 _Sample.ID 1 _Sample.Name sample_1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RGL1-Ras-association domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 200 . . uM . . . . 51110 1 2 'HEPES pH 7.4' 'natural abundance' . . . . . . 20 . . mM . . . . 51110 1 3 NaCl 'natural abundance' . . . . . . 100 . . mM . . . . 51110 1 4 TCEP 'natural abundance' . . . . . . 2 . . mM . . . . 51110 1 5 MgCl2 'natural abundance' . . . . . . 5 . . mM . . . . 51110 1 6 'sodium azide' 'natural abundance' . . . . . . 0.01 . . % . . . . 51110 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 51110 _Sample_condition_list.ID 1 _Sample_condition_list.Name sample_conditions_1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 51110 1 pressure 1 . atm 51110 1 temperature 298 . K 51110 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51110 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51110 1 'peak picking' . 51110 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51110 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51110 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51110 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51110 3 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 51110 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 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 51110 _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 . . . . . . . . . . . . . . . . . 51110 1 2 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51110 1 3 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51110 1 4 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51110 1 5 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51110 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51110 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 51110 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chemical_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51110 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51110 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 51110 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Assigned_chemical_shift_list_1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51110 1 2 '3D HNCO' . . . 51110 1 3 '3D HNCACO' . . . 51110 1 4 '3D HNCACB' . . . 51110 1 5 '3D CBCACONH' . . . 51110 1 6 '3D 1H-15N NOESY' . . . 51110 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 . . 51110 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 4 4 GLU H H 1 8.353 . . 1 . . . . . 682 GLU H . 51110 1 2 . 1 . 1 4 4 GLU N N 15 120.338 . . 1 . . . . . 682 GLU N . 51110 1 3 . 1 . 1 5 5 ASP H H 1 8.330 . . 1 . . . . . 683 ASP H . 51110 1 4 . 1 . 1 5 5 ASP N N 15 120.822 . . 1 . . . . . 683 ASP N . 51110 1 5 . 1 . 1 6 6 THR H H 1 7.788 . . 1 . . . . . 684 THR H . 51110 1 6 . 1 . 1 6 6 THR N N 15 110.522 . . 1 . . . . . 684 THR N . 51110 1 7 . 1 . 1 7 7 CYS H H 1 9.132 . . 1 . . . . . 685 CYS H . 51110 1 8 . 1 . 1 7 7 CYS N N 15 117.862 . . 1 . . . . . 685 CYS N . 51110 1 9 . 1 . 1 9 9 ILE H H 1 8.973 . . 1 . . . . . 687 ILE H . 51110 1 10 . 1 . 1 9 9 ILE N N 15 120.124 . . 1 . . . . . 687 ILE N . 51110 1 11 . 1 . 1 10 10 ARG H H 1 8.876 . . 1 . . . . . 688 ARG H . 51110 1 12 . 1 . 1 10 10 ARG N N 15 120.175 . . 1 . . . . . 688 ARG N . 51110 1 13 . 1 . 1 11 11 ILE H H 1 9.418 . . 1 . . . . . 689 ILE H . 51110 1 14 . 1 . 1 11 11 ILE N N 15 120.349 . . 1 . . . . . 689 ILE N . 51110 1 15 . 1 . 1 13 13 VAL H H 1 8.416 . . 1 . . . . . 691 VAL H . 51110 1 16 . 1 . 1 13 13 VAL N N 15 120.273 . . 1 . . . . . 691 VAL N . 51110 1 17 . 1 . 1 14 14 GLU H H 1 8.484 . . 1 . . . . . 692 GLU H . 51110 1 18 . 1 . 1 14 14 GLU N N 15 125.384 . . 1 . . . . . 692 GLU N . 51110 1 19 . 1 . 1 15 15 ASP H H 1 8.550 . . 1 . . . . . 693 ASP H . 51110 1 20 . 1 . 1 15 15 ASP N N 15 121.966 . . 1 . . . . . 693 ASP N . 51110 1 21 . 1 . 1 17 17 ASN H H 1 9.430 . . 1 . . . . . 695 ASN H . 51110 1 22 . 1 . 1 17 17 ASN N N 15 117.358 . . 1 . . . . . 695 ASN N . 51110 1 23 . 1 . 1 20 20 MET H H 1 8.168 . . 1 . . . . . 698 MET H . 51110 1 24 . 1 . 1 20 20 MET N N 15 119.932 . . 1 . . . . . 698 MET N . 51110 1 25 . 1 . 1 22 22 LYS H H 1 8.387 . . 1 . . . . . 700 LYS H . 51110 1 26 . 1 . 1 22 22 LYS N N 15 120.539 . . 1 . . . . . 700 LYS N . 51110 1 27 . 1 . 1 23 23 SER H H 1 8.694 . . 1 . . . . . 701 SER H . 51110 1 28 . 1 . 1 23 23 SER N N 15 118.515 . . 1 . . . . . 701 SER N . 51110 1 29 . 1 . 1 24 24 ILE H H 1 9.073 . . 1 . . . . . 702 ILE H . 51110 1 30 . 1 . 1 24 24 ILE N N 15 119.736 . . 1 . . . . . 702 ILE N . 51110 1 31 . 1 . 1 25 25 MET H H 1 8.460 . . 1 . . . . . 703 MET H . 51110 1 32 . 1 . 1 25 25 MET N N 15 122.914 . . 1 . . . . . 703 MET N . 51110 1 33 . 1 . 1 26 26 LEU H H 1 9.150 . . 1 . . . . . 704 LEU H . 51110 1 34 . 1 . 1 26 26 LEU N N 15 127.545 . . 1 . . . . . 704 LEU N . 51110 1 35 . 1 . 1 27 27 THR H H 1 8.895 . . 1 . . . . . 705 THR H . 51110 1 36 . 1 . 1 27 27 THR N N 15 114.968 . . 1 . . . . . 705 THR N . 51110 1 37 . 1 . 1 28 28 SER H H 1 8.200 . . 1 . . . . . 706 SER H . 51110 1 38 . 1 . 1 28 28 SER N N 15 115.462 . . 1 . . . . . 706 SER N . 51110 1 39 . 1 . 1 29 29 GLN H H 1 7.592 . . 1 . . . . . 707 GLN H . 51110 1 40 . 1 . 1 29 29 GLN N N 15 117.435 . . 1 . . . . . 707 GLN N . 51110 1 41 . 1 . 1 30 30 ASP H H 1 7.031 . . 1 . . . . . 708 ASP H . 51110 1 42 . 1 . 1 30 30 ASP N N 15 119.006 . . 1 . . . . . 708 ASP N . 51110 1 43 . 1 . 1 31 31 LYS H H 1 8.965 . . 1 . . . . . 709 LYS H . 51110 1 44 . 1 . 1 31 31 LYS N N 15 124.467 . . 1 . . . . . 709 LYS N . 51110 1 45 . 1 . 1 32 32 THR H H 1 8.319 . . 1 . . . . . 710 THR H . 51110 1 46 . 1 . 1 32 32 THR N N 15 116.338 . . 1 . . . . . 710 THR N . 51110 1 47 . 1 . 1 34 34 ALA H H 1 7.272 . . 1 . . . . . 712 ALA H . 51110 1 48 . 1 . 1 34 34 ALA N N 15 118.785 . . 1 . . . . . 712 ALA N . 51110 1 49 . 1 . 1 35 35 VAL H H 1 7.526 . . 1 . . . . . 713 VAL H . 51110 1 50 . 1 . 1 35 35 VAL N N 15 119.958 . . 1 . . . . . 713 VAL N . 51110 1 51 . 1 . 1 36 36 ILE H H 1 8.442 . . 1 . . . . . 714 ILE H . 51110 1 52 . 1 . 1 36 36 ILE N N 15 119.970 . . 1 . . . . . 714 ILE N . 51110 1 53 . 1 . 1 37 37 GLN H H 1 8.107 . . 1 . . . . . 715 GLN H . 51110 1 54 . 1 . 1 37 37 GLN N N 15 117.746 . . 1 . . . . . 715 GLN N . 51110 1 55 . 1 . 1 38 38 ARG H H 1 7.888 . . 1 . . . . . 716 ARG H . 51110 1 56 . 1 . 1 38 38 ARG N N 15 119.693 . . 1 . . . . . 716 ARG N . 51110 1 57 . 1 . 1 39 39 ALA H H 1 8.606 . . 1 . . . . . 717 ALA H . 51110 1 58 . 1 . 1 39 39 ALA N N 15 121.690 . . 1 . . . . . 717 ALA N . 51110 1 59 . 1 . 1 40 40 MET H H 1 8.683 . . 1 . . . . . 718 MET H . 51110 1 60 . 1 . 1 40 40 MET N N 15 117.540 . . 1 . . . . . 718 MET N . 51110 1 61 . 1 . 1 41 41 LEU H H 1 7.801 . . 1 . . . . . 719 LEU H . 51110 1 62 . 1 . 1 41 41 LEU N N 15 118.702 . . 1 . . . . . 719 LEU N . 51110 1 63 . 1 . 1 42 42 LYS H H 1 7.760 . . 1 . . . . . 720 LYS H . 51110 1 64 . 1 . 1 42 42 LYS N N 15 120.125 . . 1 . . . . . 720 LYS N . 51110 1 65 . 1 . 1 43 43 HIS H H 1 7.740 . . 1 . . . . . 721 HIS H . 51110 1 66 . 1 . 1 43 43 HIS N N 15 115.325 . . 1 . . . . . 721 HIS N . 51110 1 67 . 1 . 1 44 44 ASN H H 1 7.949 . . 1 . . . . . 722 ASN H . 51110 1 68 . 1 . 1 44 44 ASN N N 15 116.374 . . 1 . . . . . 722 ASN N . 51110 1 69 . 1 . 1 45 45 LEU H H 1 8.363 . . 1 . . . . . 723 LEU H . 51110 1 70 . 1 . 1 45 45 LEU N N 15 119.027 . . 1 . . . . . 723 LEU N . 51110 1 71 . 1 . 1 47 47 SER H H 1 8.431 . . 1 . . . . . 725 SER H . 51110 1 72 . 1 . 1 47 47 SER N N 15 117.754 . . 1 . . . . . 725 SER N . 51110 1 73 . 1 . 1 48 48 ASP H H 1 8.128 . . 1 . . . . . 726 ASP H . 51110 1 74 . 1 . 1 48 48 ASP N N 15 124.097 . . 1 . . . . . 726 ASP N . 51110 1 75 . 1 . 1 53 53 TYR H H 1 8.218 . . 1 . . . . . 731 TYR H . 51110 1 76 . 1 . 1 53 53 TYR N N 15 119.659 . . 1 . . . . . 731 TYR N . 51110 1 77 . 1 . 1 54 54 GLU H H 1 8.423 . . 1 . . . . . 732 GLU H . 51110 1 78 . 1 . 1 54 54 GLU N N 15 122.136 . . 1 . . . . . 732 GLU N . 51110 1 79 . 1 . 1 55 55 LEU H H 1 8.291 . . 1 . . . . . 733 LEU H . 51110 1 80 . 1 . 1 55 55 LEU N N 15 122.369 . . 1 . . . . . 733 LEU N . 51110 1 81 . 1 . 1 56 56 VAL H H 1 8.019 . . 1 . . . . . 734 VAL H . 51110 1 82 . 1 . 1 56 56 VAL N N 15 127.353 . . 1 . . . . . 734 VAL N . 51110 1 83 . 1 . 1 57 57 GLN H H 1 9.837 . . 1 . . . . . 735 GLN H . 51110 1 84 . 1 . 1 57 57 GLN N N 15 128.340 . . 1 . . . . . 735 GLN N . 51110 1 85 . 1 . 1 58 58 VAL H H 1 8.645 . . 1 . . . . . 736 VAL H . 51110 1 86 . 1 . 1 58 58 VAL N N 15 129.585 . . 1 . . . . . 736 VAL N . 51110 1 87 . 1 . 1 59 59 ILE H H 1 7.795 . . 1 . . . . . 737 ILE H . 51110 1 88 . 1 . 1 59 59 ILE N N 15 127.638 . . 1 . . . . . 737 ILE N . 51110 1 89 . 1 . 1 60 60 SER H H 1 8.480 . . 1 . . . . . 738 SER H . 51110 1 90 . 1 . 1 60 60 SER N N 15 114.333 . . 1 . . . . . 738 SER N . 51110 1 91 . 1 . 1 61 61 GLU H H 1 8.931 . . 1 . . . . . 739 GLU H . 51110 1 92 . 1 . 1 61 61 GLU N N 15 118.114 . . 1 . . . . . 739 GLU N . 51110 1 93 . 1 . 1 62 62 ASP H H 1 8.233 . . 1 . . . . . 740 ASP H . 51110 1 94 . 1 . 1 62 62 ASP N N 15 115.076 . . 1 . . . . . 740 ASP N . 51110 1 95 . 1 . 1 63 63 LYS H H 1 7.437 . . 1 . . . . . 741 LYS H . 51110 1 96 . 1 . 1 63 63 LYS N N 15 120.131 . . 1 . . . . . 741 LYS N . 51110 1 97 . 1 . 1 64 64 GLU H H 1 8.579 . . 1 . . . . . 742 GLU H . 51110 1 98 . 1 . 1 64 64 GLU N N 15 122.771 . . 1 . . . . . 742 GLU N . 51110 1 99 . 1 . 1 65 65 LEU H H 1 8.913 . . 1 . . . . . 743 LEU H . 51110 1 100 . 1 . 1 65 65 LEU N N 15 124.454 . . 1 . . . . . 743 LEU N . 51110 1 101 . 1 . 1 66 66 VAL H H 1 8.971 . . 1 . . . . . 744 VAL H . 51110 1 102 . 1 . 1 66 66 VAL N N 15 128.924 . . 1 . . . . . 744 VAL N . 51110 1 103 . 1 . 1 67 67 ILE H H 1 9.020 . . 1 . . . . . 745 ILE H . 51110 1 104 . 1 . 1 67 67 ILE N N 15 131.665 . . 1 . . . . . 745 ILE N . 51110 1 105 . 1 . 1 69 69 ASP H H 1 8.909 . . 1 . . . . . 747 ASP H . 51110 1 106 . 1 . 1 69 69 ASP N N 15 123.475 . . 1 . . . . . 747 ASP N . 51110 1 107 . 1 . 1 70 70 SER H H 1 7.832 . . 1 . . . . . 748 SER H . 51110 1 108 . 1 . 1 70 70 SER N N 15 108.747 . . 1 . . . . . 748 SER N . 51110 1 109 . 1 . 1 71 71 ALA H H 1 7.464 . . 1 . . . . . 749 ALA H . 51110 1 110 . 1 . 1 71 71 ALA N N 15 123.442 . . 1 . . . . . 749 ALA N . 51110 1 111 . 1 . 1 72 72 ASN H H 1 8.445 . . 1 . . . . . 750 ASN H . 51110 1 112 . 1 . 1 72 72 ASN N N 15 117.203 . . 1 . . . . . 750 ASN N . 51110 1 113 . 1 . 1 73 73 VAL H H 1 7.394 . . 1 . . . . . 751 VAL H . 51110 1 114 . 1 . 1 73 73 VAL N N 15 126.685 . . 1 . . . . . 751 VAL N . 51110 1 115 . 1 . 1 74 74 PHE H H 1 9.799 . . 1 . . . . . 752 PHE H . 51110 1 116 . 1 . 1 74 74 PHE N N 15 118.568 . . 1 . . . . . 752 PHE N . 51110 1 117 . 1 . 1 75 75 TYR H H 1 7.313 . . 1 . . . . . 753 TYR H . 51110 1 118 . 1 . 1 75 75 TYR N N 15 112.136 . . 1 . . . . . 753 TYR N . 51110 1 119 . 1 . 1 76 76 ALA H H 1 7.894 . . 1 . . . . . 754 ALA H . 51110 1 120 . 1 . 1 76 76 ALA N N 15 122.099 . . 1 . . . . . 754 ALA N . 51110 1 121 . 1 . 1 77 77 MET H H 1 7.880 . . 1 . . . . . 755 MET H . 51110 1 122 . 1 . 1 77 77 MET N N 15 114.393 . . 1 . . . . . 755 MET N . 51110 1 123 . 1 . 1 78 78 ASN H H 1 9.915 . . 1 . . . . . 756 ASN H . 51110 1 124 . 1 . 1 78 78 ASN N N 15 121.155 . . 1 . . . . . 756 ASN N . 51110 1 125 . 1 . 1 79 79 SER H H 1 8.649 . . 1 . . . . . 757 SER H . 51110 1 126 . 1 . 1 79 79 SER N N 15 119.425 . . 1 . . . . . 757 SER N . 51110 1 127 . 1 . 1 80 80 GLN H H 1 8.600 . . 1 . . . . . 758 GLN H . 51110 1 128 . 1 . 1 80 80 GLN N N 15 119.350 . . 1 . . . . . 758 GLN N . 51110 1 129 . 1 . 1 81 81 VAL H H 1 6.989 . . 1 . . . . . 759 VAL H . 51110 1 130 . 1 . 1 81 81 VAL N N 15 112.763 . . 1 . . . . . 759 VAL N . 51110 1 131 . 1 . 1 82 82 ASN H H 1 7.952 . . 1 . . . . . 760 ASN H . 51110 1 132 . 1 . 1 82 82 ASN N N 15 115.829 . . 1 . . . . . 760 ASN N . 51110 1 133 . 1 . 1 83 83 PHE H H 1 8.516 . . 1 . . . . . 761 PHE H . 51110 1 134 . 1 . 1 83 83 PHE N N 15 125.310 . . 1 . . . . . 761 PHE N . 51110 1 135 . 1 . 1 84 84 ASP H H 1 7.566 . . 1 . . . . . 762 ASP H . 51110 1 136 . 1 . 1 84 84 ASP N N 15 121.808 . . 1 . . . . . 762 ASP N . 51110 1 137 . 1 . 1 85 85 PHE H H 1 9.360 . . 1 . . . . . 763 PHE H . 51110 1 138 . 1 . 1 85 85 PHE N N 15 119.777 . . 1 . . . . . 763 PHE N . 51110 1 139 . 1 . 1 86 86 ILE H H 1 9.984 . . 1 . . . . . 764 ILE H . 51110 1 140 . 1 . 1 86 86 ILE N N 15 120.352 . . 1 . . . . . 764 ILE N . 51110 1 141 . 1 . 1 87 87 LEU H H 1 8.476 . . 1 . . . . . 765 LEU H . 51110 1 142 . 1 . 1 87 87 LEU N N 15 124.794 . . 1 . . . . . 765 LEU N . 51110 1 143 . 1 . 1 88 88 ARG H H 1 8.844 . . 1 . . . . . 766 ARG H . 51110 1 144 . 1 . 1 88 88 ARG N N 15 123.287 . . 1 . . . . . 766 ARG N . 51110 1 145 . 1 . 1 89 89 LYS H H 1 8.986 . . 1 . . . . . 767 LYS H . 51110 1 146 . 1 . 1 89 89 LYS N N 15 125.212 . . 1 . . . . . 767 LYS N . 51110 1 147 . 1 . 1 90 90 LYS H H 1 8.454 . . 1 . . . . . 768 LYS H . 51110 1 148 . 1 . 1 90 90 LYS N N 15 124.006 . . 1 . . . . . 768 LYS N . 51110 1 149 . 1 . 1 91 91 ASN H H 1 8.651 . . 1 . . . . . 769 ASN H . 51110 1 150 . 1 . 1 91 91 ASN N N 15 120.166 . . 1 . . . . . 769 ASN N . 51110 1 151 . 1 . 1 92 92 SER H H 1 8.328 . . 1 . . . . . 770 SER H . 51110 1 152 . 1 . 1 92 92 SER N N 15 116.973 . . 1 . . . . . 770 SER N . 51110 1 stop_ save_