data_51600 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51600 _Entry.Title ; BIR2 domain of Xiap ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-08-29 _Entry.Accession_date 2022-08-29 _Entry.Last_release_date 2022-08-29 _Entry.Original_release_date 2022-08-29 _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 1 _Entry.Generated_software_label $software_1 _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 Adrien Favier . . . . 51600 2 Erika Pellegrini . . . . 51600 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51600 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 154 51600 '15N chemical shifts' 84 51600 '1H chemical shifts' 84 51600 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 . . 2023-10-28 2022-08-29 update BMRB 'update entry citation' 51600 1 . . 2023-08-22 2022-08-29 original author 'original release' 51600 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51600 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37673444 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structure shows that the BIR2 domain of E3 ligase XIAP binds across the RIPK2 kinase dimer interface ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Life Sci. Alliance' _Citation.Journal_name_full 'Life Science Alliance' _Citation.Journal_volume 6 _Citation.Journal_issue 11 _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 https://lsa.msubmit.net/cgi-bin/main.plex?el=A6Na4sC7C6Cowt5F7A9ftdjqwSXmLNyAFctPQ3KxdqwwZ _Citation.Page_first e202201784 _Citation.Page_last e202201784 _Citation.Year 2023 _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 Mathilde Lethier . . . . 51600 1 2 Michael Hons . . . . 51600 1 3 Adrien Favier . . . . 51600 1 4 Bernhard Brutscher . . . . 51600 1 5 Elisabetta 'Boeri Erba' . . . . 51600 1 6 Stephen Cusack . . . . 51600 1 7 Erika Pellegrini . . . . 51600 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51600 _Assembly.ID 1 _Assembly.Name Xiap-BIR2 _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 Xiap-BIR2 1 $entity_1 . . yes native no no . . . 51600 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51600 _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 ; RDHFALDRPSETHADYLLRT GQVVDISDTIYPRNPAMYSE EARLKSFQNWPDYAHLTPRE LASAGLYYTGIGDQVQCFAC GGKLKNWEPGDRAWSEHRRH FPNCFFVLGRNLNIRSE ; _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 117 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _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 . ARG . 51600 1 2 . ASP . 51600 1 3 . HIS . 51600 1 4 . PHE . 51600 1 5 . ALA . 51600 1 6 . LEU . 51600 1 7 . ASP . 51600 1 8 . ARG . 51600 1 9 . PRO . 51600 1 10 . SER . 51600 1 11 . GLU . 51600 1 12 . THR . 51600 1 13 . HIS . 51600 1 14 . ALA . 51600 1 15 . ASP . 51600 1 16 . TYR . 51600 1 17 . LEU . 51600 1 18 . LEU . 51600 1 19 . ARG . 51600 1 20 . THR . 51600 1 21 . GLY . 51600 1 22 . GLN . 51600 1 23 . VAL . 51600 1 24 . VAL . 51600 1 25 . ASP . 51600 1 26 . ILE . 51600 1 27 . SER . 51600 1 28 . ASP . 51600 1 29 . THR . 51600 1 30 . ILE . 51600 1 31 . TYR . 51600 1 32 . PRO . 51600 1 33 . ARG . 51600 1 34 . ASN . 51600 1 35 . PRO . 51600 1 36 . ALA . 51600 1 37 . MET . 51600 1 38 . TYR . 51600 1 39 . SER . 51600 1 40 . GLU . 51600 1 41 . GLU . 51600 1 42 . ALA . 51600 1 43 . ARG . 51600 1 44 . LEU . 51600 1 45 . LYS . 51600 1 46 . SER . 51600 1 47 . PHE . 51600 1 48 . GLN . 51600 1 49 . ASN . 51600 1 50 . TRP . 51600 1 51 . PRO . 51600 1 52 . ASP . 51600 1 53 . TYR . 51600 1 54 . ALA . 51600 1 55 . HIS . 51600 1 56 . LEU . 51600 1 57 . THR . 51600 1 58 . PRO . 51600 1 59 . ARG . 51600 1 60 . GLU . 51600 1 61 . LEU . 51600 1 62 . ALA . 51600 1 63 . SER . 51600 1 64 . ALA . 51600 1 65 . GLY . 51600 1 66 . LEU . 51600 1 67 . TYR . 51600 1 68 . TYR . 51600 1 69 . THR . 51600 1 70 . GLY . 51600 1 71 . ILE . 51600 1 72 . GLY . 51600 1 73 . ASP . 51600 1 74 . GLN . 51600 1 75 . VAL . 51600 1 76 . GLN . 51600 1 77 . CYS . 51600 1 78 . PHE . 51600 1 79 . ALA . 51600 1 80 . CYS . 51600 1 81 . GLY . 51600 1 82 . GLY . 51600 1 83 . LYS . 51600 1 84 . LEU . 51600 1 85 . LYS . 51600 1 86 . ASN . 51600 1 87 . TRP . 51600 1 88 . GLU . 51600 1 89 . PRO . 51600 1 90 . GLY . 51600 1 91 . ASP . 51600 1 92 . ARG . 51600 1 93 . ALA . 51600 1 94 . TRP . 51600 1 95 . SER . 51600 1 96 . GLU . 51600 1 97 . HIS . 51600 1 98 . ARG . 51600 1 99 . ARG . 51600 1 100 . HIS . 51600 1 101 . PHE . 51600 1 102 . PRO . 51600 1 103 . ASN . 51600 1 104 . CYS . 51600 1 105 . PHE . 51600 1 106 . PHE . 51600 1 107 . VAL . 51600 1 108 . LEU . 51600 1 109 . GLY . 51600 1 110 . ARG . 51600 1 111 . ASN . 51600 1 112 . LEU . 51600 1 113 . ASN . 51600 1 114 . ILE . 51600 1 115 . ARG . 51600 1 116 . SER . 51600 1 117 . GLU . 51600 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 . ARG 1 1 51600 1 . ASP 2 2 51600 1 . HIS 3 3 51600 1 . PHE 4 4 51600 1 . ALA 5 5 51600 1 . LEU 6 6 51600 1 . ASP 7 7 51600 1 . ARG 8 8 51600 1 . PRO 9 9 51600 1 . SER 10 10 51600 1 . GLU 11 11 51600 1 . THR 12 12 51600 1 . HIS 13 13 51600 1 . ALA 14 14 51600 1 . ASP 15 15 51600 1 . TYR 16 16 51600 1 . LEU 17 17 51600 1 . LEU 18 18 51600 1 . ARG 19 19 51600 1 . THR 20 20 51600 1 . GLY 21 21 51600 1 . GLN 22 22 51600 1 . VAL 23 23 51600 1 . VAL 24 24 51600 1 . ASP 25 25 51600 1 . ILE 26 26 51600 1 . SER 27 27 51600 1 . ASP 28 28 51600 1 . THR 29 29 51600 1 . ILE 30 30 51600 1 . TYR 31 31 51600 1 . PRO 32 32 51600 1 . ARG 33 33 51600 1 . ASN 34 34 51600 1 . PRO 35 35 51600 1 . ALA 36 36 51600 1 . MET 37 37 51600 1 . TYR 38 38 51600 1 . SER 39 39 51600 1 . GLU 40 40 51600 1 . GLU 41 41 51600 1 . ALA 42 42 51600 1 . ARG 43 43 51600 1 . LEU 44 44 51600 1 . LYS 45 45 51600 1 . SER 46 46 51600 1 . PHE 47 47 51600 1 . GLN 48 48 51600 1 . ASN 49 49 51600 1 . TRP 50 50 51600 1 . PRO 51 51 51600 1 . ASP 52 52 51600 1 . TYR 53 53 51600 1 . ALA 54 54 51600 1 . HIS 55 55 51600 1 . LEU 56 56 51600 1 . THR 57 57 51600 1 . PRO 58 58 51600 1 . ARG 59 59 51600 1 . GLU 60 60 51600 1 . LEU 61 61 51600 1 . ALA 62 62 51600 1 . SER 63 63 51600 1 . ALA 64 64 51600 1 . GLY 65 65 51600 1 . LEU 66 66 51600 1 . TYR 67 67 51600 1 . TYR 68 68 51600 1 . THR 69 69 51600 1 . GLY 70 70 51600 1 . ILE 71 71 51600 1 . GLY 72 72 51600 1 . ASP 73 73 51600 1 . GLN 74 74 51600 1 . VAL 75 75 51600 1 . GLN 76 76 51600 1 . CYS 77 77 51600 1 . PHE 78 78 51600 1 . ALA 79 79 51600 1 . CYS 80 80 51600 1 . GLY 81 81 51600 1 . GLY 82 82 51600 1 . LYS 83 83 51600 1 . LEU 84 84 51600 1 . LYS 85 85 51600 1 . ASN 86 86 51600 1 . TRP 87 87 51600 1 . GLU 88 88 51600 1 . PRO 89 89 51600 1 . GLY 90 90 51600 1 . ASP 91 91 51600 1 . ARG 92 92 51600 1 . ALA 93 93 51600 1 . TRP 94 94 51600 1 . SER 95 95 51600 1 . GLU 96 96 51600 1 . HIS 97 97 51600 1 . ARG 98 98 51600 1 . ARG 99 99 51600 1 . HIS 100 100 51600 1 . PHE 101 101 51600 1 . PRO 102 102 51600 1 . ASN 103 103 51600 1 . CYS 104 104 51600 1 . PHE 105 105 51600 1 . PHE 106 106 51600 1 . VAL 107 107 51600 1 . LEU 108 108 51600 1 . GLY 109 109 51600 1 . ARG 110 110 51600 1 . ASN 111 111 51600 1 . LEU 112 112 51600 1 . ASN 113 113 51600 1 . ILE 114 114 51600 1 . ARG 115 115 51600 1 . SER 116 116 51600 1 . GLU 117 117 51600 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 51600 _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 . . . . . . . . . . . . . 51600 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 51600 _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 . . pcDNA3 . . . 51600 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51600 _Sample.ID 1 _Sample.Name XIap-BIR2 _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 Xiap-BIR2 '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 240 . . uM . . . . 51600 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 51600 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Sample condition' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.15 . M 51600 1 pH 7 . pH 51600 1 pressure 1 . atm 51600 1 temperature 293.15 . K 51600 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51600 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version 3.0.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51600 1 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 51600 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 950 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 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 51600 _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 '3D BEST TROSY HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 1 2 '3D BEST TROSY HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 1 3 '3D BEST TROSY HNCOCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 1 4 '3D BEST TROSY HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 1 5 '3D BEST TROSY HNCOCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 1 6 '2D 1H-15N BEST TROSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 1 7 '3D 15N-separated NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51600 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 51600 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name Xiap-BIR2 _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 DSS 'methyl carbons' . . . . ppm 0 internal direct 1 . . . . . 51600 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51600 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 51600 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 51600 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Xiap-BIR2 _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 '3D BEST TROSY HNCA' . . . 51600 1 2 '3D BEST TROSY HNCACB' . . . 51600 1 3 '3D BEST TROSY HNCOCACB' . . . 51600 1 4 '3D BEST TROSY HNCO' . . . 51600 1 5 '3D BEST TROSY HNCOCA' . . . 51600 1 6 '2D 1H-15N BEST TROSY' . . . 51600 1 7 '3D 15N-separated NOESY' . . . 51600 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 . . 51600 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 PHE H H 1 8.002440517 0.003309744785 . 1 . . . . . 4 PHE H . 51600 1 2 . 1 . 1 4 4 PHE CA C 13 57.62355838 0 . 1 . . . . . 4 PHE CA . 51600 1 3 . 1 . 1 4 4 PHE CB C 13 39.31641422 0 . 1 . . . . . 4 PHE CB . 51600 1 4 . 1 . 1 4 4 PHE N N 15 120.7111293 0.03691698024 . 1 . . . . . 4 PHE N . 51600 1 5 . 1 . 1 5 5 ALA H H 1 8.069014115 0.002080317784 . 1 . . . . . 5 ALA H . 51600 1 6 . 1 . 1 5 5 ALA CA C 13 52.35133409 0 . 1 . . . . . 5 ALA CA . 51600 1 7 . 1 . 1 5 5 ALA CB C 13 19.34195527 0 . 1 . . . . . 5 ALA CB . 51600 1 8 . 1 . 1 5 5 ALA N N 15 124.94098 0.03074822261 . 1 . . . . . 5 ALA N . 51600 1 9 . 1 . 1 6 6 LEU H H 1 8.108801704 0.002318629725 . 1 . . . . . 6 LEU H . 51600 1 10 . 1 . 1 6 6 LEU CA C 13 55.17579973 0 . 1 . . . . . 6 LEU CA . 51600 1 11 . 1 . 1 6 6 LEU CB C 13 42.32468019 0 . 1 . . . . . 6 LEU CB . 51600 1 12 . 1 . 1 6 6 LEU N N 15 120.8456372 0.2159576868 . 1 . . . . . 6 LEU N . 51600 1 13 . 1 . 1 7 7 ASP H H 1 8.293121775 0.002694551107 . 1 . . . . . 7 ASP H . 51600 1 14 . 1 . 1 7 7 ASP CA C 13 54.16436227 0 . 1 . . . . . 7 ASP CA . 51600 1 15 . 1 . 1 7 7 ASP CB C 13 41.04397981 0 . 1 . . . . . 7 ASP CB . 51600 1 16 . 1 . 1 7 7 ASP N N 15 120.2295698 0.02584256157 . 1 . . . . . 7 ASP N . 51600 1 17 . 1 . 1 8 8 ARG H H 1 8.062961112 0.002760347898 . 1 . . . . . 8 ARG H . 51600 1 18 . 1 . 1 8 8 ARG CA C 13 53.88485236 0 . 1 . . . . . 8 ARG CA . 51600 1 19 . 1 . 1 8 8 ARG CB C 13 30.33732777 0 . 1 . . . . . 8 ARG CB . 51600 1 20 . 1 . 1 8 8 ARG N N 15 121.2384817 0.02062301655 . 1 . . . . . 8 ARG N . 51600 1 21 . 1 . 1 10 10 SER H H 1 8.423468851 0.00255732375 . 1 . . . . . 10 SER H . 51600 1 22 . 1 . 1 10 10 SER CA C 13 58.43585237 0 . 1 . . . . . 10 SER CA . 51600 1 23 . 1 . 1 10 10 SER N N 15 115.7862657 0.01706134253 . 1 . . . . . 10 SER N . 51600 1 24 . 1 . 1 11 11 GLU H H 1 8.376251742 0.003573540879 . 1 . . . . . 11 GLU H . 51600 1 25 . 1 . 1 11 11 GLU CA C 13 56.46728247 0 . 1 . . . . . 11 GLU CA . 51600 1 26 . 1 . 1 11 11 GLU N N 15 123.1550555 0.02809430841 . 1 . . . . . 11 GLU N . 51600 1 27 . 1 . 1 12 12 THR H H 1 8.503605049 0.01771968941 . 1 . . . . . 12 THR H . 51600 1 28 . 1 . 1 12 12 THR CA C 13 61.67141708 0 . 1 . . . . . 12 THR CA . 51600 1 29 . 1 . 1 12 12 THR CB C 13 70.24694189 0 . 1 . . . . . 12 THR CB . 51600 1 30 . 1 . 1 12 12 THR N N 15 115.2423862 0.06904501262 . 1 . . . . . 12 THR N . 51600 1 31 . 1 . 1 14 14 ALA H H 1 8.331829177 0.0004260576031 . 1 . . . . . 14 ALA H . 51600 1 32 . 1 . 1 14 14 ALA CA C 13 54.33127213 0 . 1 . . . . . 14 ALA CA . 51600 1 33 . 1 . 1 14 14 ALA N N 15 122.3438615 0.02343967741 . 1 . . . . . 14 ALA N . 51600 1 34 . 1 . 1 15 15 ASP H H 1 8.21786419 0.009537529281 . 1 . . . . . 15 ASP H . 51600 1 35 . 1 . 1 15 15 ASP CA C 13 56.16802953 0 . 1 . . . . . 15 ASP CA . 51600 1 36 . 1 . 1 15 15 ASP CB C 13 40.69011767 0 . 1 . . . . . 15 ASP CB . 51600 1 37 . 1 . 1 15 15 ASP N N 15 118.9383797 0.03449873258 . 1 . . . . . 15 ASP N . 51600 1 38 . 1 . 1 16 16 TYR H H 1 8.129928525 0.005522614755 . 1 . . . . . 16 TYR H . 51600 1 39 . 1 . 1 16 16 TYR CA C 13 60.13417057 0 . 1 . . . . . 16 TYR CA . 51600 1 40 . 1 . 1 16 16 TYR CB C 13 38.0422864 0 . 1 . . . . . 16 TYR CB . 51600 1 41 . 1 . 1 16 16 TYR N N 15 121.6387841 0.1642591149 . 1 . . . . . 16 TYR N . 51600 1 42 . 1 . 1 17 17 LEU H H 1 8.130494812 0.005009388373 . 1 . . . . . 17 LEU H . 51600 1 43 . 1 . 1 17 17 LEU CA C 13 56.64635228 0 . 1 . . . . . 17 LEU CA . 51600 1 44 . 1 . 1 17 17 LEU CB C 13 41.7018159 0 . 1 . . . . . 17 LEU CB . 51600 1 45 . 1 . 1 17 17 LEU N N 15 121.7509642 0.04944832269 . 1 . . . . . 17 LEU N . 51600 1 46 . 1 . 1 18 18 LEU H H 1 7.771366752 0.01061936876 . 1 . . . . . 18 LEU H . 51600 1 47 . 1 . 1 18 18 LEU CA C 13 55.88548717 0 . 1 . . . . . 18 LEU CA . 51600 1 48 . 1 . 1 18 18 LEU CB C 13 42.089 0 . 1 . . . . . 18 LEU CB . 51600 1 49 . 1 . 1 18 18 LEU N N 15 119.9890981 0.2309638455 . 1 . . . . . 18 LEU N . 51600 1 50 . 1 . 1 20 20 THR H H 1 7.851985492 0.0004642871351 . 1 . . . . . 20 THR H . 51600 1 51 . 1 . 1 20 20 THR CA C 13 62.16243823 0 . 1 . . . . . 20 THR CA . 51600 1 52 . 1 . 1 20 20 THR N N 15 110.194908 0.02371222977 . 1 . . . . . 20 THR N . 51600 1 53 . 1 . 1 21 21 GLY H H 1 8.051451867 0.005158097495 . 1 . . . . . 21 GLY H . 51600 1 54 . 1 . 1 21 21 GLY CA C 13 45.78494559 0 . 1 . . . . . 21 GLY CA . 51600 1 55 . 1 . 1 21 21 GLY N N 15 110.665152 0.03673040692 . 1 . . . . . 21 GLY N . 51600 1 56 . 1 . 1 22 22 GLN H H 1 8.107221116 0.003138834115 . 1 . . . . . 22 GLN H . 51600 1 57 . 1 . 1 22 22 GLN CA C 13 55.73685737 0 . 1 . . . . . 22 GLN CA . 51600 1 58 . 1 . 1 22 22 GLN CB C 13 30.12039805 0 . 1 . . . . . 22 GLN CB . 51600 1 59 . 1 . 1 22 22 GLN N N 15 119.3078166 0.03148971915 . 1 . . . . . 22 GLN N . 51600 1 60 . 1 . 1 23 23 VAL H H 1 8.109502343 0.005552679321 . 1 . . . . . 23 VAL H . 51600 1 61 . 1 . 1 23 23 VAL CA C 13 62.15019135 0 . 1 . . . . . 23 VAL CA . 51600 1 62 . 1 . 1 23 23 VAL CB C 13 32.90282823 0 . 1 . . . . . 23 VAL CB . 51600 1 63 . 1 . 1 23 23 VAL N N 15 120.6434688 0.1043242281 . 1 . . . . . 23 VAL N . 51600 1 64 . 1 . 1 24 24 VAL H H 1 8.220087059 0.002891239363 . 1 . . . . . 24 VAL H . 51600 1 65 . 1 . 1 24 24 VAL CA C 13 62.00214992 0 . 1 . . . . . 24 VAL CA . 51600 1 66 . 1 . 1 24 24 VAL CB C 13 33.03111165 0 . 1 . . . . . 24 VAL CB . 51600 1 67 . 1 . 1 24 24 VAL N N 15 123.6791259 0.0262131166 . 1 . . . . . 24 VAL N . 51600 1 68 . 1 . 1 25 25 ASP H H 1 8.448491113 0.004624983539 . 1 . . . . . 25 ASP H . 51600 1 69 . 1 . 1 25 25 ASP CA C 13 53.93542884 0 . 1 . . . . . 25 ASP CA . 51600 1 70 . 1 . 1 25 25 ASP CB C 13 41.68601231 0 . 1 . . . . . 25 ASP CB . 51600 1 71 . 1 . 1 25 25 ASP N N 15 124.6368254 0.03003701387 . 1 . . . . . 25 ASP N . 51600 1 72 . 1 . 1 26 26 ILE H H 1 8.216751377 0.004576389314 . 1 . . . . . 26 ILE H . 51600 1 73 . 1 . 1 26 26 ILE CA C 13 61.47912243 0 . 1 . . . . . 26 ILE CA . 51600 1 74 . 1 . 1 26 26 ILE CB C 13 38.59966735 0 . 1 . . . . . 26 ILE CB . 51600 1 75 . 1 . 1 26 26 ILE N N 15 121.4233954 0.03234370699 . 1 . . . . . 26 ILE N . 51600 1 76 . 1 . 1 27 27 SER H H 1 8.457023331 0.003760463286 . 1 . . . . . 27 SER H . 51600 1 77 . 1 . 1 27 27 SER CA C 13 59.02310414 0 . 1 . . . . . 27 SER CA . 51600 1 78 . 1 . 1 27 27 SER CB C 13 63.7585276 0 . 1 . . . . . 27 SER CB . 51600 1 79 . 1 . 1 27 27 SER N N 15 119.051762 0.02680085183 . 1 . . . . . 27 SER N . 51600 1 80 . 1 . 1 28 28 ASP H H 1 8.269031766 0.003289799647 . 1 . . . . . 28 ASP H . 51600 1 81 . 1 . 1 28 28 ASP CA C 13 54.59905356 0 . 1 . . . . . 28 ASP CA . 51600 1 82 . 1 . 1 28 28 ASP CB C 13 41.26101512 0 . 1 . . . . . 28 ASP CB . 51600 1 83 . 1 . 1 28 28 ASP N N 15 122.134025 0.03565818241 . 1 . . . . . 28 ASP N . 51600 1 84 . 1 . 1 29 29 THR H H 1 8.016246402 0.002166415313 . 1 . . . . . 29 THR H . 51600 1 85 . 1 . 1 29 29 THR CA C 13 62.21904636 0 . 1 . . . . . 29 THR CA . 51600 1 86 . 1 . 1 29 29 THR CB C 13 69.86972098 0 . 1 . . . . . 29 THR CB . 51600 1 87 . 1 . 1 29 29 THR N N 15 114.0457991 0.03550920949 . 1 . . . . . 29 THR N . 51600 1 88 . 1 . 1 30 30 ILE H H 1 7.782976694 0.001232429759 . 1 . . . . . 30 ILE H . 51600 1 89 . 1 . 1 30 30 ILE CA C 13 60.48190738 0 . 1 . . . . . 30 ILE CA . 51600 1 90 . 1 . 1 30 30 ILE CB C 13 38.56437605 0 . 1 . . . . . 30 ILE CB . 51600 1 91 . 1 . 1 30 30 ILE N N 15 120.9183503 0.01605459056 . 1 . . . . . 30 ILE N . 51600 1 92 . 1 . 1 31 31 TYR H H 1 8.041888835 0.0007932572374 . 1 . . . . . 31 TYR H . 51600 1 93 . 1 . 1 31 31 TYR CA C 13 55.55757733 0 . 1 . . . . . 31 TYR CA . 51600 1 94 . 1 . 1 31 31 TYR N N 15 123.7429469 0.02498506398 . 1 . . . . . 31 TYR N . 51600 1 95 . 1 . 1 36 36 ALA H H 1 7.619693932 0.004593527728 . 1 . . . . . 36 ALA H . 51600 1 96 . 1 . 1 36 36 ALA CA C 13 53.96752355 0 . 1 . . . . . 36 ALA CA . 51600 1 97 . 1 . 1 36 36 ALA CB C 13 17.98684412 0 . 1 . . . . . 36 ALA CB . 51600 1 98 . 1 . 1 36 36 ALA N N 15 119.0762212 0.02466825501 . 1 . . . . . 36 ALA N . 51600 1 99 . 1 . 1 37 37 MET H H 1 7.205100376 0.003377668509 . 1 . . . . . 37 MET H . 51600 1 100 . 1 . 1 37 37 MET CA C 13 52.44832517 0 . 1 . . . . . 37 MET CA . 51600 1 101 . 1 . 1 37 37 MET CB C 13 33.64358865 0 . 1 . . . . . 37 MET CB . 51600 1 102 . 1 . 1 37 37 MET N N 15 116.1266166 0.02556933809 . 1 . . . . . 37 MET N . 51600 1 103 . 1 . 1 38 38 TYR H H 1 7.031408424 0.004312222767 . 1 . . . . . 38 TYR H . 51600 1 104 . 1 . 1 38 38 TYR CA C 13 59.34912585 0 . 1 . . . . . 38 TYR CA . 51600 1 105 . 1 . 1 38 38 TYR CB C 13 39.00525726 0 . 1 . . . . . 38 TYR CB . 51600 1 106 . 1 . 1 38 38 TYR N N 15 119.454523 0.03598149931 . 1 . . . . . 38 TYR N . 51600 1 107 . 1 . 1 39 39 SER H H 1 7.770963505 0.0009686230061 . 1 . . . . . 39 SER H . 51600 1 108 . 1 . 1 39 39 SER CA C 13 55.78358248 0 . 1 . . . . . 39 SER CA . 51600 1 109 . 1 . 1 39 39 SER CB C 13 64.58424055 0 . 1 . . . . . 39 SER CB . 51600 1 110 . 1 . 1 39 39 SER N N 15 113.5865684 0.02539115262 . 1 . . . . . 39 SER N . 51600 1 111 . 1 . 1 40 40 GLU H H 1 9.084771786 0.006408342258 . 1 . . . . . 40 GLU H . 51600 1 112 . 1 . 1 40 40 GLU CA C 13 60.53512023 0 . 1 . . . . . 40 GLU CA . 51600 1 113 . 1 . 1 40 40 GLU N N 15 127.915156 0.0451570329 . 1 . . . . . 40 GLU N . 51600 1 114 . 1 . 1 41 41 GLU H H 1 8.616282393 0.001630249214 . 1 . . . . . 41 GLU H . 51600 1 115 . 1 . 1 41 41 GLU CA C 13 59.81076226 0 . 1 . . . . . 41 GLU CA . 51600 1 116 . 1 . 1 41 41 GLU CB C 13 29.36211673 0 . 1 . . . . . 41 GLU CB . 51600 1 117 . 1 . 1 41 41 GLU N N 15 117.764628 0.02510976744 . 1 . . . . . 41 GLU N . 51600 1 118 . 1 . 1 42 42 ALA H H 1 7.459502264 0.002081587699 . 1 . . . . . 42 ALA H . 51600 1 119 . 1 . 1 42 42 ALA CA C 13 54.96079874 0 . 1 . . . . . 42 ALA CA . 51600 1 120 . 1 . 1 42 42 ALA CB C 13 18.34796396 0 . 1 . . . . . 42 ALA CB . 51600 1 121 . 1 . 1 42 42 ALA N N 15 122.4981005 0.02807209469 . 1 . . . . . 42 ALA N . 51600 1 122 . 1 . 1 43 43 ARG H H 1 7.753291494 0.002674830701 . 1 . . . . . 43 ARG H . 51600 1 123 . 1 . 1 43 43 ARG CA C 13 60.03741066 0 . 1 . . . . . 43 ARG CA . 51600 1 124 . 1 . 1 43 43 ARG CB C 13 30.11569298 0 . 1 . . . . . 43 ARG CB . 51600 1 125 . 1 . 1 43 43 ARG N N 15 116.8784757 0.03159432086 . 1 . . . . . 43 ARG N . 51600 1 126 . 1 . 1 44 44 LEU H H 1 9.073399706 0.002063040656 . 1 . . . . . 44 LEU H . 51600 1 127 . 1 . 1 44 44 LEU CA C 13 58.87477745 0 . 1 . . . . . 44 LEU CA . 51600 1 128 . 1 . 1 44 44 LEU CB C 13 41.7701552 0 . 1 . . . . . 44 LEU CB . 51600 1 129 . 1 . 1 44 44 LEU N N 15 123.6880982 0.02541377801 . 1 . . . . . 44 LEU N . 51600 1 130 . 1 . 1 45 45 LYS H H 1 7.858762921 0.004025716633 . 1 . . . . . 45 LYS H . 51600 1 131 . 1 . 1 45 45 LYS CA C 13 58.77715171 0 . 1 . . . . . 45 LYS CA . 51600 1 132 . 1 . 1 45 45 LYS CB C 13 32.47236037 0 . 1 . . . . . 45 LYS CB . 51600 1 133 . 1 . 1 45 45 LYS N N 15 119.0712682 0.02649818557 . 1 . . . . . 45 LYS N . 51600 1 134 . 1 . 1 46 46 SER H H 1 7.561838657 0.005498262303 . 1 . . . . . 46 SER H . 51600 1 135 . 1 . 1 46 46 SER CA C 13 61.07706872 0 . 1 . . . . . 46 SER CA . 51600 1 136 . 1 . 1 46 46 SER CB C 13 63.47300125 0 . 1 . . . . . 46 SER CB . 51600 1 137 . 1 . 1 46 46 SER N N 15 114.1529219 0.06848075498 . 1 . . . . . 46 SER N . 51600 1 138 . 1 . 1 47 47 PHE H H 1 7.525838688 0.003990392567 . 1 . . . . . 47 PHE H . 51600 1 139 . 1 . 1 47 47 PHE CA C 13 60.25622458 0 . 1 . . . . . 47 PHE CA . 51600 1 140 . 1 . 1 47 47 PHE CB C 13 37.59825513 0 . 1 . . . . . 47 PHE CB . 51600 1 141 . 1 . 1 47 47 PHE N N 15 119.6143634 0.01702693564 . 1 . . . . . 47 PHE N . 51600 1 142 . 1 . 1 48 48 GLN H H 1 7.504573288 0.003884898813 . 1 . . . . . 48 GLN H . 51600 1 143 . 1 . 1 48 48 GLN CA C 13 58.86827713 0 . 1 . . . . . 48 GLN CA . 51600 1 144 . 1 . 1 48 48 GLN CB C 13 28.76978001 0 . 1 . . . . . 48 GLN CB . 51600 1 145 . 1 . 1 48 48 GLN N N 15 123.0180031 0.02800924284 . 1 . . . . . 48 GLN N . 51600 1 146 . 1 . 1 55 55 HIS H H 1 8.007762525 0.002943516038 . 1 . . . . . 55 HIS H . 51600 1 147 . 1 . 1 55 55 HIS CA C 13 57.98528837 0 . 1 . . . . . 55 HIS CA . 51600 1 148 . 1 . 1 55 55 HIS CB C 13 31.55662223 0 . 1 . . . . . 55 HIS CB . 51600 1 149 . 1 . 1 55 55 HIS N N 15 116.7338608 0.03658697387 . 1 . . . . . 55 HIS N . 51600 1 150 . 1 . 1 56 56 LEU H H 1 7.339674258 0.00257366401 . 1 . . . . . 56 LEU H . 51600 1 151 . 1 . 1 56 56 LEU CA C 13 54.39108961 0 . 1 . . . . . 56 LEU CA . 51600 1 152 . 1 . 1 56 56 LEU CB C 13 44.71065954 0 . 1 . . . . . 56 LEU CB . 51600 1 153 . 1 . 1 56 56 LEU N N 15 118.990358 0.02634990684 . 1 . . . . . 56 LEU N . 51600 1 154 . 1 . 1 57 57 THR H H 1 8.331383539 0.001650478879 . 1 . . . . . 57 THR H . 51600 1 155 . 1 . 1 57 57 THR CA C 13 58.56152345 0 . 1 . . . . . 57 THR CA . 51600 1 156 . 1 . 1 57 57 THR CB C 13 70.07536617 0 . 1 . . . . . 57 THR CB . 51600 1 157 . 1 . 1 57 57 THR N N 15 109.4320155 0.03409522021 . 1 . . . . . 57 THR N . 51600 1 158 . 1 . 1 59 59 ARG H H 1 7.900882964 0.001115874682 . 1 . . . . . 59 ARG H . 51600 1 159 . 1 . 1 59 59 ARG CA C 13 59.22462202 0 . 1 . . . . . 59 ARG CA . 51600 1 160 . 1 . 1 59 59 ARG CB C 13 29.44707722 0 . 1 . . . . . 59 ARG CB . 51600 1 161 . 1 . 1 59 59 ARG N N 15 113.3159056 0.03118636426 . 1 . . . . . 59 ARG N . 51600 1 162 . 1 . 1 60 60 GLU H H 1 7.32554191 0.0007767374979 . 1 . . . . . 60 GLU H . 51600 1 163 . 1 . 1 60 60 GLU CA C 13 59.13685819 0 . 1 . . . . . 60 GLU CA . 51600 1 164 . 1 . 1 60 60 GLU CB C 13 28.9490131 0 . 1 . . . . . 60 GLU CB . 51600 1 165 . 1 . 1 60 60 GLU N N 15 119.8169409 0.01843470585 . 1 . . . . . 60 GLU N . 51600 1 166 . 1 . 1 61 61 LEU H H 1 7.387771979 0.002295530343 . 1 . . . . . 61 LEU H . 51600 1 167 . 1 . 1 61 61 LEU CA C 13 58.6194476 0 . 1 . . . . . 61 LEU CA . 51600 1 168 . 1 . 1 61 61 LEU CB C 13 41.94665069 0 . 1 . . . . . 61 LEU CB . 51600 1 169 . 1 . 1 61 61 LEU N N 15 119.8580184 0.02462258169 . 1 . . . . . 61 LEU N . 51600 1 170 . 1 . 1 62 62 ALA H H 1 9.084584943 0.002669127534 . 1 . . . . . 62 ALA H . 51600 1 171 . 1 . 1 62 62 ALA CA C 13 54.8905313 0 . 1 . . . . . 62 ALA CA . 51600 1 172 . 1 . 1 62 62 ALA CB C 13 18.16199133 0 . 1 . . . . . 62 ALA CB . 51600 1 173 . 1 . 1 62 62 ALA N N 15 121.3860801 0.02191395813 . 1 . . . . . 62 ALA N . 51600 1 174 . 1 . 1 63 63 SER H H 1 7.996365594 0.00484609896 . 1 . . . . . 63 SER H . 51600 1 175 . 1 . 1 63 63 SER CA C 13 61.24369058 0 . 1 . . . . . 63 SER CA . 51600 1 176 . 1 . 1 63 63 SER CB C 13 63.08016329 0 . 1 . . . . . 63 SER CB . 51600 1 177 . 1 . 1 63 63 SER N N 15 116.8097732 0.02345117477 . 1 . . . . . 63 SER N . 51600 1 178 . 1 . 1 64 64 ALA H H 1 7.193734082 0.005210916737 . 1 . . . . . 64 ALA H . 51600 1 179 . 1 . 1 64 64 ALA CA C 13 51.43064752 0 . 1 . . . . . 64 ALA CA . 51600 1 180 . 1 . 1 64 64 ALA CB C 13 18.18616626 0 . 1 . . . . . 64 ALA CB . 51600 1 181 . 1 . 1 64 64 ALA N N 15 120.7823818 0.02848132997 . 1 . . . . . 64 ALA N . 51600 1 182 . 1 . 1 65 65 GLY H H 1 7.562288524 0.001328382633 . 1 . . . . . 65 GLY H . 51600 1 183 . 1 . 1 65 65 GLY CA C 13 45.53572895 0 . 1 . . . . . 65 GLY CA . 51600 1 184 . 1 . 1 65 65 GLY N N 15 105.1783842 0.02336153908 . 1 . . . . . 65 GLY N . 51600 1 185 . 1 . 1 66 66 LEU H H 1 7.627259226 0.002599273942 . 1 . . . . . 66 LEU H . 51600 1 186 . 1 . 1 66 66 LEU CA C 13 53.39000408 0 . 1 . . . . . 66 LEU CA . 51600 1 187 . 1 . 1 66 66 LEU CB C 13 42.36120505 0 . 1 . . . . . 66 LEU CB . 51600 1 188 . 1 . 1 66 66 LEU N N 15 118.9172778 0.03345400957 . 1 . . . . . 66 LEU N . 51600 1 189 . 1 . 1 67 67 TYR H H 1 8.9910985 0.001132809217 . 1 . . . . . 67 TYR H . 51600 1 190 . 1 . 1 67 67 TYR CA C 13 54.51482467 0 . 1 . . . . . 67 TYR CA . 51600 1 191 . 1 . 1 67 67 TYR CB C 13 42.26390584 0 . 1 . . . . . 67 TYR CB . 51600 1 192 . 1 . 1 67 67 TYR N N 15 115.9554946 0.02270223811 . 1 . . . . . 67 TYR N . 51600 1 193 . 1 . 1 71 71 ILE H H 1 7.001479936 0.002244415782 . 1 . . . . . 71 ILE H . 51600 1 194 . 1 . 1 71 71 ILE CA C 13 59.21821405 0 . 1 . . . . . 71 ILE CA . 51600 1 195 . 1 . 1 71 71 ILE CB C 13 40.15777368 0 . 1 . . . . . 71 ILE CB . 51600 1 196 . 1 . 1 71 71 ILE N N 15 119.4221534 0.03412592997 . 1 . . . . . 71 ILE N . 51600 1 197 . 1 . 1 72 72 GLY H H 1 8.955499972 0.001053039947 . 1 . . . . . 72 GLY H . 51600 1 198 . 1 . 1 72 72 GLY CA C 13 47.34775672 0 . 1 . . . . . 72 GLY CA . 51600 1 199 . 1 . 1 72 72 GLY N N 15 114.5565576 0.03062077006 . 1 . . . . . 72 GLY N . 51600 1 200 . 1 . 1 73 73 ASP H H 1 8.425108466 0.002986296007 . 1 . . . . . 73 ASP H . 51600 1 201 . 1 . 1 73 73 ASP CA C 13 51.99702238 0 . 1 . . . . . 73 ASP CA . 51600 1 202 . 1 . 1 73 73 ASP CB C 13 41.01706793 0 . 1 . . . . . 73 ASP CB . 51600 1 203 . 1 . 1 73 73 ASP N N 15 127.7643456 0.0209048326 . 1 . . . . . 73 ASP N . 51600 1 204 . 1 . 1 74 74 GLN H H 1 8.742882341 0.002968919818 . 1 . . . . . 74 GLN H . 51600 1 205 . 1 . 1 74 74 GLN CA C 13 56.39813924 0 . 1 . . . . . 74 GLN CA . 51600 1 206 . 1 . 1 74 74 GLN CB C 13 30.61450273 0 . 1 . . . . . 74 GLN CB . 51600 1 207 . 1 . 1 74 74 GLN N N 15 117.7926275 0.02239129943 . 1 . . . . . 74 GLN N . 51600 1 208 . 1 . 1 75 75 VAL H H 1 9.573808449 0.006529850902 . 1 . . . . . 75 VAL H . 51600 1 209 . 1 . 1 75 75 VAL CA C 13 58.37870043 0 . 1 . . . . . 75 VAL CA . 51600 1 210 . 1 . 1 75 75 VAL CB C 13 34.5787762 0 . 1 . . . . . 75 VAL CB . 51600 1 211 . 1 . 1 75 75 VAL N N 15 122.9552567 0.03363597114 . 1 . . . . . 75 VAL N . 51600 1 212 . 1 . 1 76 76 GLN H H 1 8.740672642 0.003606796856 . 1 . . . . . 76 GLN H . 51600 1 213 . 1 . 1 76 76 GLN CA C 13 52.80747085 0 . 1 . . . . . 76 GLN CA . 51600 1 214 . 1 . 1 76 76 GLN CB C 13 32.43224435 0 . 1 . . . . . 76 GLN CB . 51600 1 215 . 1 . 1 76 76 GLN N N 15 120.1819938 0.02462394997 . 1 . . . . . 76 GLN N . 51600 1 216 . 1 . 1 77 77 CYS H H 1 8.224626097 0.0007356230624 . 1 . . . . . 77 CYS H . 51600 1 217 . 1 . 1 77 77 CYS CA C 13 57.93779452 0 . 1 . . . . . 77 CYS CA . 51600 1 218 . 1 . 1 77 77 CYS N N 15 123.9866827 0.02388262826 . 1 . . . . . 77 CYS N . 51600 1 219 . 1 . 1 78 78 PHE H H 1 8.421246037 0.003109544939 . 1 . . . . . 78 PHE H . 51600 1 220 . 1 . 1 78 78 PHE CA C 13 60.33551782 0 . 1 . . . . . 78 PHE CA . 51600 1 221 . 1 . 1 78 78 PHE CB C 13 39.85496774 0 . 1 . . . . . 78 PHE CB . 51600 1 222 . 1 . 1 78 78 PHE N N 15 128.8923358 0.01336396311 . 1 . . . . . 78 PHE N . 51600 1 223 . 1 . 1 79 79 ALA H H 1 9.235412155 0.005779784067 . 1 . . . . . 79 ALA H . 51600 1 224 . 1 . 1 79 79 ALA CA C 13 54.25134949 0 . 1 . . . . . 79 ALA CA . 51600 1 225 . 1 . 1 79 79 ALA CB C 13 20.42217308 0 . 1 . . . . . 79 ALA CB . 51600 1 226 . 1 . 1 79 79 ALA N N 15 129.8711819 0.02757645451 . 1 . . . . . 79 ALA N . 51600 1 227 . 1 . 1 80 80 CYS H H 1 8.840295796 0.003935099555 . 1 . . . . . 80 CYS H . 51600 1 228 . 1 . 1 80 80 CYS CA C 13 58.98432022 0 . 1 . . . . . 80 CYS CA . 51600 1 229 . 1 . 1 80 80 CYS CB C 13 32.38514878 0 . 1 . . . . . 80 CYS CB . 51600 1 230 . 1 . 1 80 80 CYS N N 15 117.8083656 0.02565163759 . 1 . . . . . 80 CYS N . 51600 1 231 . 1 . 1 81 81 GLY H H 1 7.132260357 0.001488416976 . 1 . . . . . 81 GLY H . 51600 1 232 . 1 . 1 81 81 GLY CA C 13 45.7152985 0 . 1 . . . . . 81 GLY CA . 51600 1 233 . 1 . 1 81 81 GLY N N 15 110.1966145 0.03408106386 . 1 . . . . . 81 GLY N . 51600 1 234 . 1 . 1 82 82 GLY H H 1 9.054501273 0.0005590523343 . 1 . . . . . 82 GLY H . 51600 1 235 . 1 . 1 82 82 GLY CA C 13 44.97792988 0 . 1 . . . . . 82 GLY CA . 51600 1 236 . 1 . 1 82 82 GLY N N 15 115.7568119 0.01734685336 . 1 . . . . . 82 GLY N . 51600 1 237 . 1 . 1 83 83 LYS H H 1 7.997341567 0.0006907308479 . 1 . . . . . 83 LYS H . 51600 1 238 . 1 . 1 83 83 LYS CA C 13 54.87438411 0 . 1 . . . . . 83 LYS CA . 51600 1 239 . 1 . 1 83 83 LYS CB C 13 35.5281068 0 . 1 . . . . . 83 LYS CB . 51600 1 240 . 1 . 1 83 83 LYS N N 15 121.4527285 0.02853863468 . 1 . . . . . 83 LYS N . 51600 1 241 . 1 . 1 84 84 LEU H H 1 8.388966237 0.003124071388 . 1 . . . . . 84 LEU H . 51600 1 242 . 1 . 1 84 84 LEU CA C 13 53.97003143 0 . 1 . . . . . 84 LEU CA . 51600 1 243 . 1 . 1 84 84 LEU CB C 13 47.16205222 0 . 1 . . . . . 84 LEU CB . 51600 1 244 . 1 . 1 84 84 LEU N N 15 120.9900715 0.02892478033 . 1 . . . . . 84 LEU N . 51600 1 245 . 1 . 1 85 85 LYS H H 1 8.039867105 0.0005482323507 . 1 . . . . . 85 LYS H . 51600 1 246 . 1 . 1 85 85 LYS CA C 13 54.59120209 0 . 1 . . . . . 85 LYS CA . 51600 1 247 . 1 . 1 85 85 LYS CB C 13 35.89642275 0 . 1 . . . . . 85 LYS CB . 51600 1 248 . 1 . 1 85 85 LYS N N 15 118.3640564 0.03675110473 . 1 . . . . . 85 LYS N . 51600 1 249 . 1 . 1 90 90 GLY H H 1 8.746458108 0.001728867499 . 1 . . . . . 90 GLY H . 51600 1 250 . 1 . 1 90 90 GLY CA C 13 44.98112576 0 . 1 . . . . . 90 GLY CA . 51600 1 251 . 1 . 1 90 90 GLY N N 15 113.4270961 0.05810455118 . 1 . . . . . 90 GLY N . 51600 1 252 . 1 . 1 91 91 ASP H H 1 8.141838106 0.004939333947 . 1 . . . . . 91 ASP H . 51600 1 253 . 1 . 1 91 91 ASP CA C 13 55.33866743 0 . 1 . . . . . 91 ASP CA . 51600 1 254 . 1 . 1 91 91 ASP CB C 13 42.4292959 0 . 1 . . . . . 91 ASP CB . 51600 1 255 . 1 . 1 91 91 ASP N N 15 122.4608919 0.001538430092 . 1 . . . . . 91 ASP N . 51600 1 256 . 1 . 1 92 92 ARG H H 1 8.902851247 0.001562884392 . 1 . . . . . 92 ARG H . 51600 1 257 . 1 . 1 92 92 ARG CA C 13 53.6663676 0 . 1 . . . . . 92 ARG CA . 51600 1 258 . 1 . 1 92 92 ARG CB C 13 32.78436897 0 . 1 . . . . . 92 ARG CB . 51600 1 259 . 1 . 1 92 92 ARG N N 15 117.9021426 0.02542302002 . 1 . . . . . 92 ARG N . 51600 1 260 . 1 . 1 93 93 ALA H H 1 8.531933464 0.005318343618 . 1 . . . . . 93 ALA H . 51600 1 261 . 1 . 1 93 93 ALA CA C 13 55.76894571 0 . 1 . . . . . 93 ALA CA . 51600 1 262 . 1 . 1 93 93 ALA CB C 13 20.4836756 0 . 1 . . . . . 93 ALA CB . 51600 1 263 . 1 . 1 93 93 ALA N N 15 126.3495728 0.02924278153 . 1 . . . . . 93 ALA N . 51600 1 264 . 1 . 1 94 94 TRP H H 1 9.779694384 0.001004945914 . 1 . . . . . 94 TRP H . 51600 1 265 . 1 . 1 94 94 TRP CA C 13 61.16166141 0 . 1 . . . . . 94 TRP CA . 51600 1 266 . 1 . 1 94 94 TRP CB C 13 29.5474192 0 . 1 . . . . . 94 TRP CB . 51600 1 267 . 1 . 1 94 94 TRP N N 15 117.4104425 0.02133039804 . 1 . . . . . 94 TRP N . 51600 1 268 . 1 . 1 95 95 SER H H 1 7.042689911 0.004614290875 . 1 . . . . . 95 SER H . 51600 1 269 . 1 . 1 95 95 SER CA C 13 61.26710878 0 . 1 . . . . . 95 SER CA . 51600 1 270 . 1 . 1 95 95 SER CB C 13 62.65884814 0 . 1 . . . . . 95 SER CB . 51600 1 271 . 1 . 1 95 95 SER N N 15 110.6942485 0.02615853833 . 1 . . . . . 95 SER N . 51600 1 272 . 1 . 1 96 96 GLU H H 1 8.259615252 0.005592689144 . 1 . . . . . 96 GLU H . 51600 1 273 . 1 . 1 96 96 GLU CA C 13 58.50562618 0 . 1 . . . . . 96 GLU CA . 51600 1 274 . 1 . 1 96 96 GLU CB C 13 30.00748307 0 . 1 . . . . . 96 GLU CB . 51600 1 275 . 1 . 1 96 96 GLU N N 15 119.4628985 0.05522441293 . 1 . . . . . 96 GLU N . 51600 1 276 . 1 . 1 97 97 HIS H H 1 8.52040662 0.004196840208 . 1 . . . . . 97 HIS H . 51600 1 277 . 1 . 1 97 97 HIS CA C 13 58.13744587 0 . 1 . . . . . 97 HIS CA . 51600 1 278 . 1 . 1 97 97 HIS CB C 13 29.97919165 0 . 1 . . . . . 97 HIS CB . 51600 1 279 . 1 . 1 97 97 HIS N N 15 120.0289297 0.04770755374 . 1 . . . . . 97 HIS N . 51600 1 280 . 1 . 1 98 98 ARG H H 1 8.1913785 0.00292092533 . 1 . . . . . 98 ARG H . 51600 1 281 . 1 . 1 98 98 ARG CA C 13 58.81481371 0 . 1 . . . . . 98 ARG CA . 51600 1 282 . 1 . 1 98 98 ARG CB C 13 30.1728897 0 . 1 . . . . . 98 ARG CB . 51600 1 283 . 1 . 1 98 98 ARG N N 15 115.5443903 0.02817724508 . 1 . . . . . 98 ARG N . 51600 1 284 . 1 . 1 99 99 ARG H H 1 7.854710031 0.005702073248 . 1 . . . . . 99 ARG H . 51600 1 285 . 1 . 1 99 99 ARG CA C 13 58.74594998 0 . 1 . . . . . 99 ARG CA . 51600 1 286 . 1 . 1 99 99 ARG CB C 13 30.81776834 0 . 1 . . . . . 99 ARG CB . 51600 1 287 . 1 . 1 99 99 ARG N N 15 117.167685 0.02834731498 . 1 . . . . . 99 ARG N . 51600 1 288 . 1 . 1 103 103 ASN H H 1 8.381951837 0.00100049957 . 1 . . . . . 103 ASN H . 51600 1 289 . 1 . 1 103 103 ASN CA C 13 52.10958366 0 . 1 . . . . . 103 ASN CA . 51600 1 290 . 1 . 1 103 103 ASN CB C 13 38.82738665 0 . 1 . . . . . 103 ASN CB . 51600 1 291 . 1 . 1 103 103 ASN N N 15 113.1232754 0.03031645531 . 1 . . . . . 103 ASN N . 51600 1 292 . 1 . 1 104 104 CYS H H 1 7.598042642 0.004022841474 . 1 . . . . . 104 CYS H . 51600 1 293 . 1 . 1 104 104 CYS CA C 13 59.6586567 0 . 1 . . . . . 104 CYS CA . 51600 1 294 . 1 . 1 104 104 CYS CB C 13 30.1729846 0 . 1 . . . . . 104 CYS CB . 51600 1 295 . 1 . 1 104 104 CYS N N 15 124.5929513 0.02560799626 . 1 . . . . . 104 CYS N . 51600 1 296 . 1 . 1 105 105 PHE H H 1 8.762949994 0.001928866144 . 1 . . . . . 105 PHE H . 51600 1 297 . 1 . 1 105 105 PHE CA C 13 60.56237115 0 . 1 . . . . . 105 PHE CA . 51600 1 298 . 1 . 1 105 105 PHE CB C 13 37.97378167 0 . 1 . . . . . 105 PHE CB . 51600 1 299 . 1 . 1 105 105 PHE N N 15 128.2661009 0.01553770648 . 1 . . . . . 105 PHE N . 51600 1 300 . 1 . 1 106 106 PHE H H 1 8.661231038 0.002111117078 . 1 . . . . . 106 PHE H . 51600 1 301 . 1 . 1 106 106 PHE CA C 13 61.26997891 0 . 1 . . . . . 106 PHE CA . 51600 1 302 . 1 . 1 106 106 PHE CB C 13 40.50730774 0 . 1 . . . . . 106 PHE CB . 51600 1 303 . 1 . 1 106 106 PHE N N 15 127.3204845 0.02775718118 . 1 . . . . . 106 PHE N . 51600 1 304 . 1 . 1 107 107 VAL H H 1 7.668038486 0.002836423647 . 1 . . . . . 107 VAL H . 51600 1 305 . 1 . 1 107 107 VAL CA C 13 65.03571897 0 . 1 . . . . . 107 VAL CA . 51600 1 306 . 1 . 1 107 107 VAL CB C 13 31.98077888 0 . 1 . . . . . 107 VAL CB . 51600 1 307 . 1 . 1 107 107 VAL N N 15 122.5552283 0.04402883541 . 1 . . . . . 107 VAL N . 51600 1 308 . 1 . 1 108 108 LEU H H 1 8.205706123 0.001611552054 . 1 . . . . . 108 LEU H . 51600 1 309 . 1 . 1 108 108 LEU CA C 13 56.28494376 0 . 1 . . . . . 108 LEU CA . 51600 1 310 . 1 . 1 108 108 LEU CB C 13 42.63693645 0 . 1 . . . . . 108 LEU CB . 51600 1 311 . 1 . 1 108 108 LEU N N 15 118.0357919 0.0267520985 . 1 . . . . . 108 LEU N . 51600 1 312 . 1 . 1 109 109 GLY H H 1 7.765952617 0.00117164418 . 1 . . . . . 109 GLY H . 51600 1 313 . 1 . 1 109 109 GLY CA C 13 45.98010879 0 . 1 . . . . . 109 GLY CA . 51600 1 314 . 1 . 1 109 109 GLY N N 15 107.064517 0.02078140479 . 1 . . . . . 109 GLY N . 51600 1 315 . 1 . 1 114 114 ILE H H 1 7.893696872 0.003117340452 . 1 . . . . . 114 ILE H . 51600 1 316 . 1 . 1 114 114 ILE CA C 13 60.88551353 0 . 1 . . . . . 114 ILE CA . 51600 1 317 . 1 . 1 114 114 ILE CB C 13 38.84364649 0 . 1 . . . . . 114 ILE CB . 51600 1 318 . 1 . 1 114 114 ILE N N 15 120.1058698 0.02969277259 . 1 . . . . . 114 ILE N . 51600 1 319 . 1 . 1 115 115 ARG H H 1 8.437486603 0.003120593574 . 1 . . . . . 115 ARG H . 51600 1 320 . 1 . 1 115 115 ARG CA C 13 55.88400269 0 . 1 . . . . . 115 ARG CA . 51600 1 321 . 1 . 1 115 115 ARG CB C 13 30.94806191 0 . 1 . . . . . 115 ARG CB . 51600 1 322 . 1 . 1 115 115 ARG N N 15 125.4240469 0.04295003519 . 1 . . . . . 115 ARG N . 51600 1 stop_ save_