data_52513 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52513 _Entry.Title ; Chemical Shift Assignments for Small Hydrophobic (SH) protein in TFE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-06-20 _Entry.Accession_date 2024-06-20 _Entry.Last_release_date 2024-06-20 _Entry.Original_release_date 2024-06-20 _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 'Mumps virus small hydrophobic protein in 66% TFE' _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 Kira Devantier . . . 0009-0002-4200-4707 52513 2 Birthe Kragelund . B. . . 52513 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52513 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 52513 '15N chemical shifts' 53 52513 '1H chemical shifts' 82 52513 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2026-02-23 . original BMRB . 52513 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52514 'Chemical Shift Assignments for Small Hydrophobic (SH) protein residues 1-34 in DHPC' 52513 BMRB 52515 'Chemical Shift Assignments for Small Hydrophobic (SH) protein residues 2-12' 52513 BMRB 52516 'Chemical Shift Assignments for Small Hydrophobic (SH) protein residues 39-57' 52513 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52513 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40479045 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; The SH protein of mumps virus is a druggable pentameric viroporin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science advances' _Citation.Journal_volume 11 _Citation.Journal_issue 23 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2375-2548 _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 eads3071 _Citation.Page_last eads3071 _Citation.Year 2025 _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 Kira Devantier K. . . . 52513 1 2 Trine Toft-Bertelsen T. L. . . 52513 1 3 Andreas Prestel A. . . . 52513 1 4 Viktoria Kjar . . . . 52513 1 5 Cagla Sahin C. . . . 52513 1 6 Marco Giulini M. . . . 52513 1 7 Stavroula Louka S. . . . 52513 1 8 Katja Spiess K. . . . 52513 1 9 Asmita Manandhar A. . . . 52513 1 10 Katrine Qvortrup K. . . . 52513 1 11 Trond Ulven T. . . . 52513 1 12 Bo Bentzen B. H. . . 52513 1 13 'Alexandre Mjj' Bonvin A. M. . . 52513 1 14 Nanna MacAulay N. . . . 52513 1 15 Birthe Kragelund B. B. . . 52513 1 16 Mette Rosenkilde M. M. . . 52513 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52513 _Assembly.ID 1 _Assembly.Name 'Small hydrophobic protein' _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 'small hydrophobic protein' 1 $entity_1 . . yes native no no . . . 52513 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52513 _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 ; GSPAIQPPLYLTFLLLILLY LIITLYVWIILTVTYKTAVR HAALYQRSFFHWSFDHSL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '-1 to 57' _Entity.Polymer_author_seq_details 'GS from thrombin cleavage site. Followed by residues 2-57 of mumps small hydrophobic (SH) protein genotype G' _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 58 _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 . GLY . 52513 1 2 . SER . 52513 1 3 . PRO . 52513 1 4 . ALA . 52513 1 5 . ILE . 52513 1 6 . GLN . 52513 1 7 . PRO . 52513 1 8 . PRO . 52513 1 9 . LEU . 52513 1 10 . TYR . 52513 1 11 . LEU . 52513 1 12 . THR . 52513 1 13 . PHE . 52513 1 14 . LEU . 52513 1 15 . LEU . 52513 1 16 . LEU . 52513 1 17 . ILE . 52513 1 18 . LEU . 52513 1 19 . LEU . 52513 1 20 . TYR . 52513 1 21 . LEU . 52513 1 22 . ILE . 52513 1 23 . ILE . 52513 1 24 . THR . 52513 1 25 . LEU . 52513 1 26 . TYR . 52513 1 27 . VAL . 52513 1 28 . TRP . 52513 1 29 . ILE . 52513 1 30 . ILE . 52513 1 31 . LEU . 52513 1 32 . THR . 52513 1 33 . VAL . 52513 1 34 . THR . 52513 1 35 . TYR . 52513 1 36 . LYS . 52513 1 37 . THR . 52513 1 38 . ALA . 52513 1 39 . VAL . 52513 1 40 . ARG . 52513 1 41 . HIS . 52513 1 42 . ALA . 52513 1 43 . ALA . 52513 1 44 . LEU . 52513 1 45 . TYR . 52513 1 46 . GLN . 52513 1 47 . ARG . 52513 1 48 . SER . 52513 1 49 . PHE . 52513 1 50 . PHE . 52513 1 51 . HIS . 52513 1 52 . TRP . 52513 1 53 . SER . 52513 1 54 . PHE . 52513 1 55 . ASP . 52513 1 56 . HIS . 52513 1 57 . SER . 52513 1 58 . LEU . 52513 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 . GLY 1 1 52513 1 . SER 2 2 52513 1 . PRO 3 3 52513 1 . ALA 4 4 52513 1 . ILE 5 5 52513 1 . GLN 6 6 52513 1 . PRO 7 7 52513 1 . PRO 8 8 52513 1 . LEU 9 9 52513 1 . TYR 10 10 52513 1 . LEU 11 11 52513 1 . THR 12 12 52513 1 . PHE 13 13 52513 1 . LEU 14 14 52513 1 . LEU 15 15 52513 1 . LEU 16 16 52513 1 . ILE 17 17 52513 1 . LEU 18 18 52513 1 . LEU 19 19 52513 1 . TYR 20 20 52513 1 . LEU 21 21 52513 1 . ILE 22 22 52513 1 . ILE 23 23 52513 1 . THR 24 24 52513 1 . LEU 25 25 52513 1 . TYR 26 26 52513 1 . VAL 27 27 52513 1 . TRP 28 28 52513 1 . ILE 29 29 52513 1 . ILE 30 30 52513 1 . LEU 31 31 52513 1 . THR 32 32 52513 1 . VAL 33 33 52513 1 . THR 34 34 52513 1 . TYR 35 35 52513 1 . LYS 36 36 52513 1 . THR 37 37 52513 1 . ALA 38 38 52513 1 . VAL 39 39 52513 1 . ARG 40 40 52513 1 . HIS 41 41 52513 1 . ALA 42 42 52513 1 . ALA 43 43 52513 1 . LEU 44 44 52513 1 . TYR 45 45 52513 1 . GLN 46 46 52513 1 . ARG 47 47 52513 1 . SER 48 48 52513 1 . PHE 49 49 52513 1 . PHE 50 50 52513 1 . HIS 51 51 52513 1 . TRP 52 52 52513 1 . SER 53 53 52513 1 . PHE 54 54 52513 1 . ASP 55 55 52513 1 . HIS 56 56 52513 1 . SER 57 57 52513 1 . LEU 58 58 52513 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 52513 _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 . 2560602 virus . 'Mumps virus' 'Mumps orthorubulavirus' . . Viruses . Mumps orthorubulavirus . . . . . . . . . . . SH . 52513 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 52513 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3)' . . plasmid . . pGEX-4T-1 . . . 52513 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52513 _Sample.ID 1 _Sample.Name '13C 15N small hydrophobic protein in TFE' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system trifluoroethanol/water _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 'Small hydrophobic protein' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.6 . . mM . . . . 52513 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 52513 1 3 TFE 'natural abundance' . . . . . . 66 . . % . . . . 52513 1 4 H2O 'natural abundance' . . . . . . 24 . . % . . . . 52513 1 5 DSS 'natural abundance' . . . . . . 25 . . uM . . . . 52513 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 52513 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Small hydrophobic protein TFE sample' _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 . M 52513 1 pH 6 . pH 52513 1 pressure 1 . atm 52513 1 temperature 310 . K 52513 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52513 _Software.ID 1 _Software.Type . _Software.Name ANALYSIS _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52513 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 52513 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52513 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker 750' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 52513 _NMR_spectrometer.ID 3 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 52513 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 4 '3D HNCACO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 5 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 6 '3D HN(CO)CACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 7 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 8 '3D HN(CO)CA' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52513 1 9 '3D 15N-separated NOESY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52513 1 10 '3D HCCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52513 1 11 '3D (H)CCH-TOCSY' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 52513 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 52513 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'chem_shift_Small hydrophobic protein' _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 protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 52513 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 52513 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 52513 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 52513 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Small hydrophobic protein in TFE sample' _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' . . . 52513 1 2 '2D 1H-13C HSQC' . . . 52513 1 3 '3D HNCO' . . . 52513 1 4 '3D HNCACO' . . . 52513 1 5 '3D HNCACB' . . . 52513 1 6 '3D HN(CO)CACB' . . . 52513 1 7 '3D HNCA' . . . 52513 1 8 '3D HN(CO)CA' . . . 52513 1 9 '3D 15N-separated NOESY' . . . 52513 1 10 '3D HCCH-TOCSY' . . . 52513 1 11 '3D (H)CCH-TOCSY' . . . 52513 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 . . 52513 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 3 3 PRO HA H 1 4.506 0.000 . 1 . . . . . 3 PRO HA . 52513 1 2 . 1 . 1 3 3 PRO C C 13 176.130 0.012 . 1 . . . . . 3 PRO C . 52513 1 3 . 1 . 1 3 3 PRO CA C 13 63.645 0.030 . 1 . . . . . 3 PRO CA . 52513 1 4 . 1 . 1 3 3 PRO CB C 13 31.641 0.019 . 1 . . . . . 3 PRO CB . 52513 1 5 . 1 . 1 4 4 ALA H H 1 7.757 0.002 . 1 . . . . . 4 ALA H . 52513 1 6 . 1 . 1 4 4 ALA HA H 1 4.365 0.000 . 1 . . . . . 4 ALA HA . 52513 1 7 . 1 . 1 4 4 ALA HB1 H 1 1.409 0.002 . 1 . . . . . 4 ALA HB1 . 52513 1 8 . 1 . 1 4 4 ALA HB2 H 1 1.409 0.002 . 1 . . . . . 4 ALA HB2 . 52513 1 9 . 1 . 1 4 4 ALA HB3 H 1 1.409 0.002 . 1 . . . . . 4 ALA HB3 . 52513 1 10 . 1 . 1 4 4 ALA C C 13 177.003 0.003 . 1 . . . . . 4 ALA C . 52513 1 11 . 1 . 1 4 4 ALA CA C 13 52.612 0.054 . 1 . . . . . 4 ALA CA . 52513 1 12 . 1 . 1 4 4 ALA CB C 13 18.695 0.034 . 1 . . . . . 4 ALA CB . 52513 1 13 . 1 . 1 4 4 ALA N N 15 122.081 0.008 . 1 . . . . . 4 ALA N . 52513 1 14 . 1 . 1 5 5 ILE H H 1 7.378 0.004 . 1 . . . . . 5 ILE H . 52513 1 15 . 1 . 1 5 5 ILE HA H 1 4.236 0.003 . 1 . . . . . 5 ILE HA . 52513 1 16 . 1 . 1 5 5 ILE HB H 1 1.921 0.000 . 1 . . . . . 5 ILE HB . 52513 1 17 . 1 . 1 5 5 ILE C C 13 175.108 0.006 . 1 . . . . . 5 ILE C . 52513 1 18 . 1 . 1 5 5 ILE CA C 13 60.836 0.029 . 1 . . . . . 5 ILE CA . 52513 1 19 . 1 . 1 5 5 ILE CB C 13 38.987 0.035 . 1 . . . . . 5 ILE CB . 52513 1 20 . 1 . 1 5 5 ILE N N 15 117.802 0.028 . 1 . . . . . 5 ILE N . 52513 1 21 . 1 . 1 6 6 GLN H H 1 7.684 0.004 . 1 . . . . . 6 GLN H . 52513 1 22 . 1 . 1 6 6 GLN HA H 1 4.761 0.002 . 1 . . . . . 6 GLN HA . 52513 1 23 . 1 . 1 6 6 GLN HB2 H 1 2.166 0.000 . 1 . . . . . 6 GLN HB2 . 52513 1 24 . 1 . 1 6 6 GLN HG2 H 1 2.413 0.000 . 1 . . . . . 6 GLN HG2 . 52513 1 25 . 1 . 1 6 6 GLN C C 13 173.552 0.000 . 1 . . . . . 6 GLN C . 52513 1 26 . 1 . 1 6 6 GLN CA C 13 53.464 0.014 . 1 . . . . . 6 GLN CA . 52513 1 27 . 1 . 1 6 6 GLN CB C 13 29.406 0.047 . 1 . . . . . 6 GLN CB . 52513 1 28 . 1 . 1 6 6 GLN CG C 13 33.377 0.000 . 1 . . . . . 6 GLN CG . 52513 1 29 . 1 . 1 6 6 GLN N N 15 123.780 0.019 . 1 . . . . . 6 GLN N . 52513 1 30 . 1 . 1 8 8 PRO C C 13 177.767 0.024 . 1 . . . . . 8 PRO C . 52513 1 31 . 1 . 1 8 8 PRO CA C 13 63.920 0.027 . 1 . . . . . 8 PRO CA . 52513 1 32 . 1 . 1 8 8 PRO CB C 13 30.589 0.006 . 1 . . . . . 8 PRO CB . 52513 1 33 . 1 . 1 9 9 LEU H H 1 7.706 0.003 . 1 . . . . . 9 LEU H . 52513 1 34 . 1 . 1 9 9 LEU C C 13 177.882 0.011 . 1 . . . . . 9 LEU C . 52513 1 35 . 1 . 1 9 9 LEU CA C 13 57.547 0.051 . 1 . . . . . 9 LEU CA . 52513 1 36 . 1 . 1 9 9 LEU CB C 13 42.146 0.027 . 1 . . . . . 9 LEU CB . 52513 1 37 . 1 . 1 9 9 LEU N N 15 121.198 0.026 . 1 . . . . . 9 LEU N . 52513 1 38 . 1 . 1 10 10 TYR H H 1 7.319 0.004 . 1 . . . . . 10 TYR H . 52513 1 39 . 1 . 1 10 10 TYR HA H 1 4.408 0.000 . 1 . . . . . 10 TYR HA . 52513 1 40 . 1 . 1 10 10 TYR C C 13 176.810 0.009 . 1 . . . . . 10 TYR C . 52513 1 41 . 1 . 1 10 10 TYR CA C 13 59.586 0.039 . 1 . . . . . 10 TYR CA . 52513 1 42 . 1 . 1 10 10 TYR CB C 13 37.742 0.045 . 1 . . . . . 10 TYR CB . 52513 1 43 . 1 . 1 10 10 TYR N N 15 116.301 0.046 . 1 . . . . . 10 TYR N . 52513 1 44 . 1 . 1 11 11 LEU H H 1 7.521 0.004 . 1 . . . . . 11 LEU H . 52513 1 45 . 1 . 1 11 11 LEU C C 13 178.084 0.005 . 1 . . . . . 11 LEU C . 52513 1 46 . 1 . 1 11 11 LEU CA C 13 57.630 0.028 . 1 . . . . . 11 LEU CA . 52513 1 47 . 1 . 1 11 11 LEU CB C 13 41.943 0.012 . 1 . . . . . 11 LEU CB . 52513 1 48 . 1 . 1 11 11 LEU N N 15 119.647 0.048 . 1 . . . . . 11 LEU N . 52513 1 49 . 1 . 1 12 12 THR H H 1 7.541 0.003 . 1 . . . . . 12 THR H . 52513 1 50 . 1 . 1 12 12 THR C C 13 175.358 0.011 . 1 . . . . . 12 THR C . 52513 1 51 . 1 . 1 12 12 THR CA C 13 66.587 0.069 . 1 . . . . . 12 THR CA . 52513 1 52 . 1 . 1 12 12 THR CB C 13 69.315 0.000 . 1 . . . . . 12 THR CB . 52513 1 53 . 1 . 1 12 12 THR N N 15 112.928 0.038 . 1 . . . . . 12 THR N . 52513 1 54 . 1 . 1 13 13 PHE H H 1 7.591 0.002 . 1 . . . . . 13 PHE H . 52513 1 55 . 1 . 1 13 13 PHE HA H 1 4.422 0.001 . 1 . . . . . 13 PHE HA . 52513 1 56 . 1 . 1 13 13 PHE C C 13 176.827 0.006 . 1 . . . . . 13 PHE C . 52513 1 57 . 1 . 1 13 13 PHE CA C 13 60.582 0.047 . 1 . . . . . 13 PHE CA . 52513 1 58 . 1 . 1 13 13 PHE CB C 13 38.638 0.032 . 1 . . . . . 13 PHE CB . 52513 1 59 . 1 . 1 13 13 PHE N N 15 120.108 0.018 . 1 . . . . . 13 PHE N . 52513 1 60 . 1 . 1 14 14 LEU H H 1 7.689 0.003 . 1 . . . . . 14 LEU H . 52513 1 61 . 1 . 1 14 14 LEU C C 13 178.644 0.036 . 1 . . . . . 14 LEU C . 52513 1 62 . 1 . 1 14 14 LEU CA C 13 58.173 0.005 . 1 . . . . . 14 LEU CA . 52513 1 63 . 1 . 1 14 14 LEU CB C 13 41.804 0.132 . 1 . . . . . 14 LEU CB . 52513 1 64 . 1 . 1 14 14 LEU N N 15 118.777 0.035 . 1 . . . . . 14 LEU N . 52513 1 65 . 1 . 1 15 15 LEU H H 1 7.877 0.003 . 1 . . . . . 15 LEU H . 52513 1 66 . 1 . 1 15 15 LEU C C 13 178.597 0.002 . 1 . . . . . 15 LEU C . 52513 1 67 . 1 . 1 15 15 LEU CA C 13 58.108 0.000 . 1 . . . . . 15 LEU CA . 52513 1 68 . 1 . 1 15 15 LEU CB C 13 41.650 0.043 . 1 . . . . . 15 LEU CB . 52513 1 69 . 1 . 1 15 15 LEU N N 15 118.368 0.020 . 1 . . . . . 15 LEU N . 52513 1 70 . 1 . 1 16 16 LEU H H 1 7.755 0.005 . 1 . . . . . 16 LEU H . 52513 1 71 . 1 . 1 16 16 LEU C C 13 179.460 0.008 . 1 . . . . . 16 LEU C . 52513 1 72 . 1 . 1 16 16 LEU CA C 13 58.194 0.046 . 1 . . . . . 16 LEU CA . 52513 1 73 . 1 . 1 16 16 LEU CB C 13 41.654 0.000 . 1 . . . . . 16 LEU CB . 52513 1 74 . 1 . 1 16 16 LEU N N 15 118.796 0.064 . 1 . . . . . 16 LEU N . 52513 1 75 . 1 . 1 17 17 ILE H H 1 7.824 0.003 . 1 . . . . . 17 ILE H . 52513 1 76 . 1 . 1 17 17 ILE C C 13 177.751 0.002 . 1 . . . . . 17 ILE C . 52513 1 77 . 1 . 1 17 17 ILE CA C 13 64.748 0.030 . 1 . . . . . 17 ILE CA . 52513 1 78 . 1 . 1 17 17 ILE CB C 13 37.488 0.022 . 1 . . . . . 17 ILE CB . 52513 1 79 . 1 . 1 17 17 ILE N N 15 120.181 0.044 . 1 . . . . . 17 ILE N . 52513 1 80 . 1 . 1 18 18 LEU H H 1 8.102 0.005 . 1 . . . . . 18 LEU H . 52513 1 81 . 1 . 1 18 18 LEU C C 13 178.768 0.010 . 1 . . . . . 18 LEU C . 52513 1 82 . 1 . 1 18 18 LEU CA C 13 58.565 0.052 . 1 . . . . . 18 LEU CA . 52513 1 83 . 1 . 1 18 18 LEU CB C 13 41.643 0.057 . 1 . . . . . 18 LEU CB . 52513 1 84 . 1 . 1 18 18 LEU N N 15 120.916 0.028 . 1 . . . . . 18 LEU N . 52513 1 85 . 1 . 1 19 19 LEU H H 1 8.301 0.006 . 1 . . . . . 19 LEU H . 52513 1 86 . 1 . 1 19 19 LEU C C 13 178.362 0.009 . 1 . . . . . 19 LEU C . 52513 1 87 . 1 . 1 19 19 LEU CA C 13 58.442 0.126 . 1 . . . . . 19 LEU CA . 52513 1 88 . 1 . 1 19 19 LEU N N 15 118.573 0.033 . 1 . . . . . 19 LEU N . 52513 1 89 . 1 . 1 20 20 TYR H H 1 8.017 0.003 . 1 . . . . . 20 TYR H . 52513 1 90 . 1 . 1 20 20 TYR C C 13 179.141 0.026 . 1 . . . . . 20 TYR C . 52513 1 91 . 1 . 1 20 20 TYR CA C 13 61.787 0.032 . 1 . . . . . 20 TYR CA . 52513 1 92 . 1 . 1 20 20 TYR CB C 13 38.025 0.000 . 1 . . . . . 20 TYR CB . 52513 1 93 . 1 . 1 20 20 TYR N N 15 118.946 0.030 . 1 . . . . . 20 TYR N . 52513 1 94 . 1 . 1 21 21 LEU H H 1 8.568 0.004 . 1 . . . . . 21 LEU H . 52513 1 95 . 1 . 1 21 21 LEU C C 13 178.823 0.007 . 1 . . . . . 21 LEU C . 52513 1 96 . 1 . 1 21 21 LEU CA C 13 58.654 0.039 . 1 . . . . . 21 LEU CA . 52513 1 97 . 1 . 1 21 21 LEU CB C 13 41.698 0.058 . 1 . . . . . 21 LEU CB . 52513 1 98 . 1 . 1 21 21 LEU N N 15 123.396 0.042 . 1 . . . . . 21 LEU N . 52513 1 99 . 1 . 1 22 22 ILE H H 1 8.483 0.002 . 1 . . . . . 22 ILE H . 52513 1 100 . 1 . 1 22 22 ILE C C 13 178.190 0.005 . 1 . . . . . 22 ILE C . 52513 1 101 . 1 . 1 22 22 ILE CA C 13 65.598 0.041 . 1 . . . . . 22 ILE CA . 52513 1 102 . 1 . 1 22 22 ILE N N 15 120.708 0.012 . 1 . . . . . 22 ILE N . 52513 1 103 . 1 . 1 23 23 ILE H H 1 8.578 0.003 . 1 . . . . . 23 ILE H . 52513 1 104 . 1 . 1 23 23 ILE C C 13 177.829 0.019 . 1 . . . . . 23 ILE C . 52513 1 105 . 1 . 1 23 23 ILE CA C 13 65.520 0.027 . 1 . . . . . 23 ILE CA . 52513 1 106 . 1 . 1 23 23 ILE N N 15 120.188 0.051 . 1 . . . . . 23 ILE N . 52513 1 107 . 1 . 1 24 24 THR H H 1 7.909 0.003 . 1 . . . . . 24 THR H . 52513 1 108 . 1 . 1 24 24 THR HA H 1 4.184 0.003 . 1 . . . . . 24 THR HA . 52513 1 109 . 1 . 1 24 24 THR C C 13 176.165 0.007 . 1 . . . . . 24 THR C . 52513 1 110 . 1 . 1 24 24 THR CA C 13 67.331 0.074 . 1 . . . . . 24 THR CA . 52513 1 111 . 1 . 1 24 24 THR N N 15 114.504 0.043 . 1 . . . . . 24 THR N . 52513 1 112 . 1 . 1 25 25 LEU H H 1 8.029 0.002 . 1 . . . . . 25 LEU H . 52513 1 113 . 1 . 1 25 25 LEU C C 13 178.158 0.007 . 1 . . . . . 25 LEU C . 52513 1 114 . 1 . 1 25 25 LEU CA C 13 58.423 0.060 . 1 . . . . . 25 LEU CA . 52513 1 115 . 1 . 1 25 25 LEU CB C 13 42.013 0.097 . 1 . . . . . 25 LEU CB . 52513 1 116 . 1 . 1 25 25 LEU N N 15 122.925 0.035 . 1 . . . . . 25 LEU N . 52513 1 117 . 1 . 1 26 26 TYR H H 1 8.335 0.003 . 1 . . . . . 26 TYR H . 52513 1 118 . 1 . 1 26 26 TYR C C 13 177.652 0.021 . 1 . . . . . 26 TYR C . 52513 1 119 . 1 . 1 26 26 TYR CA C 13 61.768 0.030 . 1 . . . . . 26 TYR CA . 52513 1 120 . 1 . 1 26 26 TYR CB C 13 38.193 0.036 . 1 . . . . . 26 TYR CB . 52513 1 121 . 1 . 1 26 26 TYR N N 15 119.579 0.031 . 1 . . . . . 26 TYR N . 52513 1 122 . 1 . 1 27 27 VAL H H 1 8.515 0.004 . 1 . . . . . 27 VAL H . 52513 1 123 . 1 . 1 27 27 VAL C C 13 177.475 0.005 . 1 . . . . . 27 VAL C . 52513 1 124 . 1 . 1 27 27 VAL CA C 13 67.291 0.059 . 1 . . . . . 27 VAL CA . 52513 1 125 . 1 . 1 27 27 VAL N N 15 118.983 0.018 . 1 . . . . . 27 VAL N . 52513 1 126 . 1 . 1 28 28 TRP H H 1 8.255 0.006 . 1 . . . . . 28 TRP H . 52513 1 127 . 1 . 1 28 28 TRP C C 13 179.984 0.005 . 1 . . . . . 28 TRP C . 52513 1 128 . 1 . 1 28 28 TRP CA C 13 61.401 0.054 . 1 . . . . . 28 TRP CA . 52513 1 129 . 1 . 1 28 28 TRP CB C 13 28.654 0.038 . 1 . . . . . 28 TRP CB . 52513 1 130 . 1 . 1 28 28 TRP N N 15 120.542 0.020 . 1 . . . . . 28 TRP N . 52513 1 131 . 1 . 1 29 29 ILE H H 1 8.759 0.002 . 1 . . . . . 29 ILE H . 52513 1 132 . 1 . 1 29 29 ILE C C 13 177.605 0.017 . 1 . . . . . 29 ILE C . 52513 1 133 . 1 . 1 29 29 ILE CA C 13 66.293 0.038 . 1 . . . . . 29 ILE CA . 52513 1 134 . 1 . 1 29 29 ILE N N 15 123.429 0.010 . 1 . . . . . 29 ILE N . 52513 1 135 . 1 . 1 30 30 ILE H H 1 8.331 0.003 . 1 . . . . . 30 ILE H . 52513 1 136 . 1 . 1 30 30 ILE C C 13 180.775 0.011 . 1 . . . . . 30 ILE C . 52513 1 137 . 1 . 1 30 30 ILE CA C 13 64.921 0.045 . 1 . . . . . 30 ILE CA . 52513 1 138 . 1 . 1 30 30 ILE N N 15 120.703 0.033 . 1 . . . . . 30 ILE N . 52513 1 139 . 1 . 1 31 31 LEU H H 1 9.060 0.003 . 1 . . . . . 31 LEU H . 52513 1 140 . 1 . 1 31 31 LEU C C 13 179.060 0.000 . 1 . . . . . 31 LEU C . 52513 1 141 . 1 . 1 31 31 LEU CA C 13 58.811 0.012 . 1 . . . . . 31 LEU CA . 52513 1 142 . 1 . 1 31 31 LEU N N 15 124.125 0.029 . 1 . . . . . 31 LEU N . 52513 1 143 . 1 . 1 32 32 THR H H 1 8.118 0.004 . 1 . . . . . 32 THR H . 52513 1 144 . 1 . 1 32 32 THR C C 13 176.771 0.000 . 1 . . . . . 32 THR C . 52513 1 145 . 1 . 1 32 32 THR CA C 13 67.555 0.000 . 1 . . . . . 32 THR CA . 52513 1 146 . 1 . 1 32 32 THR N N 15 116.173 0.022 . 1 . . . . . 32 THR N . 52513 1 147 . 1 . 1 33 33 VAL H H 1 8.853 0.006 . 1 . . . . . 33 VAL H . 52513 1 148 . 1 . 1 33 33 VAL C C 13 179.767 0.001 . 1 . . . . . 33 VAL C . 52513 1 149 . 1 . 1 33 33 VAL CA C 13 67.178 0.030 . 1 . . . . . 33 VAL CA . 52513 1 150 . 1 . 1 33 33 VAL N N 15 122.279 0.015 . 1 . . . . . 33 VAL N . 52513 1 151 . 1 . 1 34 34 THR H H 1 8.343 0.003 . 1 . . . . . 34 THR H . 52513 1 152 . 1 . 1 34 34 THR C C 13 175.812 0.000 . 1 . . . . . 34 THR C . 52513 1 153 . 1 . 1 34 34 THR CA C 13 67.788 0.089 . 1 . . . . . 34 THR CA . 52513 1 154 . 1 . 1 34 34 THR N N 15 119.759 0.077 . 1 . . . . . 34 THR N . 52513 1 155 . 1 . 1 35 35 TYR H H 1 8.427 0.002 . 1 . . . . . 35 TYR H . 52513 1 156 . 1 . 1 35 35 TYR C C 13 177.189 0.018 . 1 . . . . . 35 TYR C . 52513 1 157 . 1 . 1 35 35 TYR CA C 13 61.919 0.039 . 1 . . . . . 35 TYR CA . 52513 1 158 . 1 . 1 35 35 TYR N N 15 123.411 0.017 . 1 . . . . . 35 TYR N . 52513 1 159 . 1 . 1 36 36 LYS H H 1 8.498 0.004 . 1 . . . . . 36 LYS H . 52513 1 160 . 1 . 1 36 36 LYS C C 13 179.297 0.017 . 1 . . . . . 36 LYS C . 52513 1 161 . 1 . 1 36 36 LYS CA C 13 60.186 0.027 . 1 . . . . . 36 LYS CA . 52513 1 162 . 1 . 1 36 36 LYS N N 15 117.281 0.030 . 1 . . . . . 36 LYS N . 52513 1 163 . 1 . 1 37 37 THR H H 1 8.042 0.005 . 1 . . . . . 37 THR H . 52513 1 164 . 1 . 1 37 37 THR C C 13 175.802 0.001 . 1 . . . . . 37 THR C . 52513 1 165 . 1 . 1 37 37 THR CA C 13 66.923 0.063 . 1 . . . . . 37 THR CA . 52513 1 166 . 1 . 1 37 37 THR N N 15 115.311 0.019 . 1 . . . . . 37 THR N . 52513 1 167 . 1 . 1 38 38 ALA H H 1 8.254 0.004 . 1 . . . . . 38 ALA H . 52513 1 168 . 1 . 1 38 38 ALA C C 13 180.335 0.012 . 1 . . . . . 38 ALA C . 52513 1 169 . 1 . 1 38 38 ALA CA C 13 55.825 0.026 . 1 . . . . . 38 ALA CA . 52513 1 170 . 1 . 1 38 38 ALA N N 15 126.944 0.040 . 1 . . . . . 38 ALA N . 52513 1 171 . 1 . 1 39 39 VAL H H 1 8.197 0.004 . 1 . . . . . 39 VAL H . 52513 1 172 . 1 . 1 39 39 VAL C C 13 177.954 0.009 . 1 . . . . . 39 VAL C . 52513 1 173 . 1 . 1 39 39 VAL CA C 13 66.463 0.046 . 1 . . . . . 39 VAL CA . 52513 1 174 . 1 . 1 39 39 VAL CB C 13 31.515 0.023 . 1 . . . . . 39 VAL CB . 52513 1 175 . 1 . 1 39 39 VAL N N 15 118.257 0.047 . 1 . . . . . 39 VAL N . 52513 1 176 . 1 . 1 40 40 ARG H H 1 7.715 0.004 . 1 . . . . . 40 ARG H . 52513 1 177 . 1 . 1 40 40 ARG C C 13 178.291 0.006 . 1 . . . . . 40 ARG C . 52513 1 178 . 1 . 1 40 40 ARG CA C 13 59.596 0.048 . 1 . . . . . 40 ARG CA . 52513 1 179 . 1 . 1 40 40 ARG CB C 13 29.845 0.000 . 1 . . . . . 40 ARG CB . 52513 1 180 . 1 . 1 40 40 ARG N N 15 119.842 0.035 . 1 . . . . . 40 ARG N . 52513 1 181 . 1 . 1 41 41 HIS H H 1 8.174 0.007 . 1 . . . . . 41 HIS H . 52513 1 182 . 1 . 1 41 41 HIS C C 13 177.104 0.015 . 1 . . . . . 41 HIS C . 52513 1 183 . 1 . 1 41 41 HIS CA C 13 59.976 0.060 . 1 . . . . . 41 HIS CA . 52513 1 184 . 1 . 1 41 41 HIS CB C 13 29.690 0.000 . 1 . . . . . 41 HIS CB . 52513 1 185 . 1 . 1 41 41 HIS N N 15 117.931 0.054 . 1 . . . . . 41 HIS N . 52513 1 186 . 1 . 1 42 42 ALA H H 1 8.261 0.003 . 1 . . . . . 42 ALA H . 52513 1 187 . 1 . 1 42 42 ALA C C 13 179.945 0.007 . 1 . . . . . 42 ALA C . 52513 1 188 . 1 . 1 42 42 ALA CA C 13 55.357 0.094 . 1 . . . . . 42 ALA CA . 52513 1 189 . 1 . 1 42 42 ALA CB C 13 17.626 0.010 . 1 . . . . . 42 ALA CB . 52513 1 190 . 1 . 1 42 42 ALA N N 15 122.664 0.020 . 1 . . . . . 42 ALA N . 52513 1 191 . 1 . 1 43 43 ALA H H 1 8.324 0.003 . 1 . . . . . 43 ALA H . 52513 1 192 . 1 . 1 43 43 ALA C C 13 180.341 0.005 . 1 . . . . . 43 ALA C . 52513 1 193 . 1 . 1 43 43 ALA CA C 13 55.209 0.118 . 1 . . . . . 43 ALA CA . 52513 1 194 . 1 . 1 43 43 ALA CB C 13 17.765 0.027 . 1 . . . . . 43 ALA CB . 52513 1 195 . 1 . 1 43 43 ALA N N 15 121.022 0.028 . 1 . . . . . 43 ALA N . 52513 1 196 . 1 . 1 44 44 LEU H H 1 7.971 0.004 . 1 . . . . . 44 LEU H . 52513 1 197 . 1 . 1 44 44 LEU C C 13 179.877 0.001 . 1 . . . . . 44 LEU C . 52513 1 198 . 1 . 1 44 44 LEU CA C 13 57.798 0.006 . 1 . . . . . 44 LEU CA . 52513 1 199 . 1 . 1 44 44 LEU CB C 13 41.761 0.003 . 1 . . . . . 44 LEU CB . 52513 1 200 . 1 . 1 44 44 LEU N N 15 119.303 0.031 . 1 . . . . . 44 LEU N . 52513 1 201 . 1 . 1 45 45 TYR H H 1 8.396 0.012 . 1 . . . . . 45 TYR H . 52513 1 202 . 1 . 1 45 45 TYR HA H 1 4.262 0.000 . 1 . . . . . 45 TYR HA . 52513 1 203 . 1 . 1 45 45 TYR C C 13 178.080 0.011 . 1 . . . . . 45 TYR C . 52513 1 204 . 1 . 1 45 45 TYR CA C 13 61.260 0.033 . 1 . . . . . 45 TYR CA . 52513 1 205 . 1 . 1 45 45 TYR CB C 13 38.037 0.005 . 1 . . . . . 45 TYR CB . 52513 1 206 . 1 . 1 45 45 TYR N N 15 121.653 0.034 . 1 . . . . . 45 TYR N . 52513 1 207 . 1 . 1 46 46 GLN H H 1 8.336 0.003 . 1 . . . . . 46 GLN H . 52513 1 208 . 1 . 1 46 46 GLN C C 13 177.839 0.000 . 1 . . . . . 46 GLN C . 52513 1 209 . 1 . 1 46 46 GLN CA C 13 59.080 0.042 . 1 . . . . . 46 GLN CA . 52513 1 210 . 1 . 1 46 46 GLN CB C 13 28.623 0.025 . 1 . . . . . 46 GLN CB . 52513 1 211 . 1 . 1 46 46 GLN N N 15 118.936 0.018 . 1 . . . . . 46 GLN N . 52513 1 212 . 1 . 1 47 47 ARG H H 1 8.026 0.004 . 1 . . . . . 47 ARG H . 52513 1 213 . 1 . 1 47 47 ARG C C 13 178.010 0.004 . 1 . . . . . 47 ARG C . 52513 1 214 . 1 . 1 47 47 ARG CA C 13 58.508 0.019 . 1 . . . . . 47 ARG CA . 52513 1 215 . 1 . 1 47 47 ARG CB C 13 29.871 0.000 . 1 . . . . . 47 ARG CB . 52513 1 216 . 1 . 1 47 47 ARG N N 15 118.225 0.015 . 1 . . . . . 47 ARG N . 52513 1 217 . 1 . 1 48 48 SER H H 1 8.010 0.003 . 1 . . . . . 48 SER H . 52513 1 218 . 1 . 1 48 48 SER C C 13 175.189 0.000 . 1 . . . . . 48 SER C . 52513 1 219 . 1 . 1 48 48 SER CA C 13 61.228 0.026 . 1 . . . . . 48 SER CA . 52513 1 220 . 1 . 1 48 48 SER CB C 13 63.236 0.023 . 1 . . . . . 48 SER CB . 52513 1 221 . 1 . 1 48 48 SER N N 15 115.540 0.013 . 1 . . . . . 48 SER N . 52513 1 222 . 1 . 1 49 49 PHE H H 1 8.026 0.003 . 1 . . . . . 49 PHE H . 52513 1 223 . 1 . 1 49 49 PHE HA H 1 4.320 0.000 . 1 . . . . . 49 PHE HA . 52513 1 224 . 1 . 1 49 49 PHE HB2 H 1 3.002 0.000 . 1 . . . . . 49 PHE HB2 . 52513 1 225 . 1 . 1 49 49 PHE C C 13 177.293 0.004 . 1 . . . . . 49 PHE C . 52513 1 226 . 1 . 1 49 49 PHE CA C 13 60.386 0.033 . 1 . . . . . 49 PHE CA . 52513 1 227 . 1 . 1 49 49 PHE CB C 13 39.133 0.068 . 1 . . . . . 49 PHE CB . 52513 1 228 . 1 . 1 49 49 PHE N N 15 122.294 0.016 . 1 . . . . . 49 PHE N . 52513 1 229 . 1 . 1 50 50 PHE H H 1 8.006 0.003 . 1 . . . . . 50 PHE H . 52513 1 230 . 1 . 1 50 50 PHE HA H 1 4.338 0.003 . 1 . . . . . 50 PHE HA . 52513 1 231 . 1 . 1 50 50 PHE HB2 H 1 3.162 0.000 . 1 . . . . . 50 PHE HB2 . 52513 1 232 . 1 . 1 50 50 PHE C C 13 176.693 0.006 . 1 . . . . . 50 PHE C . 52513 1 233 . 1 . 1 50 50 PHE CA C 13 59.956 0.034 . 1 . . . . . 50 PHE CA . 52513 1 234 . 1 . 1 50 50 PHE CB C 13 38.850 0.027 . 1 . . . . . 50 PHE CB . 52513 1 235 . 1 . 1 50 50 PHE N N 15 119.940 0.028 . 1 . . . . . 50 PHE N . 52513 1 236 . 1 . 1 51 51 HIS H H 1 7.916 0.003 . 1 . . . . . 51 HIS H . 52513 1 237 . 1 . 1 51 51 HIS C C 13 176.109 0.007 . 1 . . . . . 51 HIS C . 52513 1 238 . 1 . 1 51 51 HIS CA C 13 58.412 0.023 . 1 . . . . . 51 HIS CA . 52513 1 239 . 1 . 1 51 51 HIS CB C 13 29.557 0.000 . 1 . . . . . 51 HIS CB . 52513 1 240 . 1 . 1 51 51 HIS N N 15 118.908 0.013 . 1 . . . . . 51 HIS N . 52513 1 241 . 1 . 1 52 52 TRP H H 1 7.963 0.004 . 1 . . . . . 52 TRP H . 52513 1 242 . 1 . 1 52 52 TRP HA H 1 4.514 0.003 . 1 . . . . . 52 TRP HA . 52513 1 243 . 1 . 1 52 52 TRP HB2 H 1 3.318 0.000 . 1 . . . . . 52 TRP HB2 . 52513 1 244 . 1 . 1 52 52 TRP C C 13 177.594 0.007 . 1 . . . . . 52 TRP C . 52513 1 245 . 1 . 1 52 52 TRP CA C 13 59.205 0.063 . 1 . . . . . 52 TRP CA . 52513 1 246 . 1 . 1 52 52 TRP CB C 13 29.204 0.050 . 1 . . . . . 52 TRP CB . 52513 1 247 . 1 . 1 52 52 TRP N N 15 120.601 0.017 . 1 . . . . . 52 TRP N . 52513 1 248 . 1 . 1 53 53 SER H H 1 7.933 0.004 . 1 . . . . . 53 SER H . 52513 1 249 . 1 . 1 53 53 SER C C 13 174.932 0.006 . 1 . . . . . 53 SER C . 52513 1 250 . 1 . 1 53 53 SER CA C 13 60.151 0.026 . 1 . . . . . 53 SER CA . 52513 1 251 . 1 . 1 53 53 SER CB C 13 63.394 0.000 . 1 . . . . . 53 SER CB . 52513 1 252 . 1 . 1 53 53 SER N N 15 115.611 0.017 . 1 . . . . . 53 SER N . 52513 1 253 . 1 . 1 54 54 PHE H H 1 7.772 0.003 . 1 . . . . . 54 PHE H . 52513 1 254 . 1 . 1 54 54 PHE HA H 1 4.422 0.003 . 1 . . . . . 54 PHE HA . 52513 1 255 . 1 . 1 54 54 PHE HB2 H 1 3.118 0.000 . 1 . . . . . 54 PHE HB2 . 52513 1 256 . 1 . 1 54 54 PHE C C 13 176.312 0.007 . 1 . . . . . 54 PHE C . 52513 1 257 . 1 . 1 54 54 PHE CA C 13 59.271 0.049 . 1 . . . . . 54 PHE CA . 52513 1 258 . 1 . 1 54 54 PHE CB C 13 39.239 0.031 . 1 . . . . . 54 PHE CB . 52513 1 259 . 1 . 1 54 54 PHE N N 15 121.796 0.030 . 1 . . . . . 54 PHE N . 52513 1 260 . 1 . 1 55 55 ASP H H 1 7.922 0.003 . 1 . . . . . 55 ASP H . 52513 1 261 . 1 . 1 55 55 ASP HA H 1 4.556 0.003 . 1 . . . . . 55 ASP HA . 52513 1 262 . 1 . 1 55 55 ASP HB2 H 1 2.614 0.000 . 1 . . . . . 55 ASP HB2 . 52513 1 263 . 1 . 1 55 55 ASP C C 13 176.112 0.002 . 1 . . . . . 55 ASP C . 52513 1 264 . 1 . 1 55 55 ASP CA C 13 54.844 0.100 . 1 . . . . . 55 ASP CA . 52513 1 265 . 1 . 1 55 55 ASP CB C 13 40.936 0.022 . 1 . . . . . 55 ASP CB . 52513 1 266 . 1 . 1 55 55 ASP N N 15 119.513 0.025 . 1 . . . . . 55 ASP N . 52513 1 267 . 1 . 1 56 56 HIS H H 1 7.730 0.005 . 1 . . . . . 56 HIS H . 52513 1 268 . 1 . 1 56 56 HIS HA H 1 4.592 0.004 . 1 . . . . . 56 HIS HA . 52513 1 269 . 1 . 1 56 56 HIS HB2 H 1 3.233 0.000 . 1 . . . . . 56 HIS HB2 . 52513 1 270 . 1 . 1 56 56 HIS C C 13 174.231 0.009 . 1 . . . . . 56 HIS C . 52513 1 271 . 1 . 1 56 56 HIS CA C 13 56.123 0.067 . 1 . . . . . 56 HIS CA . 52513 1 272 . 1 . 1 56 56 HIS CB C 13 28.905 0.026 . 1 . . . . . 56 HIS CB . 52513 1 273 . 1 . 1 56 56 HIS N N 15 117.781 0.018 . 1 . . . . . 56 HIS N . 52513 1 274 . 1 . 1 57 57 SER H H 1 7.867 0.003 . 1 . . . . . 57 SER H . 52513 1 275 . 1 . 1 57 57 SER HA H 1 4.477 0.000 . 1 . . . . . 57 SER HA . 52513 1 276 . 1 . 1 57 57 SER C C 13 173.352 0.014 . 1 . . . . . 57 SER C . 52513 1 277 . 1 . 1 57 57 SER CA C 13 58.706 0.076 . 1 . . . . . 57 SER CA . 52513 1 278 . 1 . 1 57 57 SER CB C 13 64.231 0.021 . 1 . . . . . 57 SER CB . 52513 1 279 . 1 . 1 57 57 SER N N 15 116.222 0.014 . 1 . . . . . 57 SER N . 52513 1 280 . 1 . 1 58 58 LEU H H 1 7.405 0.002 . 1 . . . . . 58 LEU H . 52513 1 281 . 1 . 1 58 58 LEU HA H 1 4.274 0.003 . 1 . . . . . 58 LEU HA . 52513 1 282 . 1 . 1 58 58 LEU HB2 H 1 1.632 0.000 . 1 . . . . . 58 LEU HB2 . 52513 1 283 . 1 . 1 58 58 LEU C C 13 182.330 0.000 . 1 . . . . . 58 LEU C . 52513 1 284 . 1 . 1 58 58 LEU CA C 13 56.971 0.048 . 1 . . . . . 58 LEU CA . 52513 1 285 . 1 . 1 58 58 LEU CB C 13 43.562 0.029 . 1 . . . . . 58 LEU CB . 52513 1 286 . 1 . 1 58 58 LEU N N 15 128.808 0.007 . 1 . . . . . 58 LEU N . 52513 1 stop_ save_