data_36351 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36351 _Entry.Title ; Template lasso peptide C24 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-04-27 _Entry.Accession_date 2020-11-19 _Entry.Last_release_date 2020-11-19 _Entry.Original_release_date 2020-11-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36351 stop_ 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 X. Liu X. H. . . 36351 2 T. Liu T. . . . 36351 3 X. Ma X. J. . . 36351 4 J. Yu J. H. . . 36351 5 D. Yang D. H. . . 36351 6 M. Ma M. . . . 36351 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID ANTIBIOTIC . 36351 'heterologous expression' . 36351 'site-direct mutagenesis' . 36351 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36351 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 48 36351 '15N chemical shifts' 16 36351 '1H chemical shifts' 111 36351 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 . . 2025-10-24 . original BMRB . 36351 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36317 'Template lasso peptide C24 mutant W14F' 36351 BMRB 36348 'Template lasso peptide C24 mutant F15Y' 36351 BMRB 36349 'Template lasso peptide C24 mutant V3A' 36351 BMRB 36350 'Template lasso peptide C24 mutant I4A' 36351 PDB 7BZA 'BMRB Entry Tracking System' 36351 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36351 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34603665 _Citation.DOI 10.1039/d1sc02695j _Citation.Full_citation . _Citation.Title ; Rational generation of lasso peptides based on biosynthetic gene mutations and site-selective chemical modifications. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 12 _Citation.Journal_issue 37 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _Citation.Journal_CSD 0353 _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 12353 _Citation.Page_last 12364 _Citation.Year 2021 _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 Tan Liu T. . . . 36351 1 2 Xiaojie Ma X. . . . 36351 1 3 Jiahui Yu J. . . . 36351 1 4 Wensheng Yang W. . . . 36351 1 5 Guiyang Wang G. . . . 36351 1 6 Zhengdong Wang Z. . . . 36351 1 7 Yuanjie Ge Y. . . . 36351 1 8 Juan Song J. . . . 36351 1 9 Hua Han H. . . . 36351 1 10 Wen Zhang W. . . . 36351 1 11 Donghui Yang D. . . . 36351 1 12 Xuehui Liu X. . . . 36351 1 13 Ming Ma M. . . . 36351 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36351 _Assembly.ID 1 _Assembly.Name 'lasso peptide' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 1714.958 _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 entity_1 1 $entity_1 A A yes . . . . . . 36351 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 LEU 1 . A 1 LEU . start . . 36351 1 . 1 1 10 ASN 10 . A 10 ASN . middle . . 36351 1 . 1 1 11 ALA 11 . A 11 ALA . middle . . 36351 1 . 1 1 12 PRO 12 . A 12 PRO . middle no . 36351 1 . 1 1 13 GLY 13 . A 13 GLY . middle no . 36351 1 . 1 1 14 TRP 14 . A 14 TRP . middle . . 36351 1 . 1 1 15 PHE 15 . A 15 PHE . end . . 36351 1 . 1 1 2 VAL 2 . A 2 VAL . middle . . 36351 1 . 1 1 3 VAL 3 . A 3 VAL . middle . . 36351 1 . 1 1 4 ILE 4 . A 4 ILE . middle . . 36351 1 . 1 1 5 VAL 5 . A 5 VAL . middle . . 36351 1 . 1 1 6 GLN 6 . A 6 GLN . middle . . 36351 1 . 1 1 7 ALA 7 . A 7 ALA . middle . . 36351 1 . 1 1 8 ASP 8 . A 8 ASP . middle . . 36351 1 . 1 1 9 TRP 9 . A 9 TRP . middle . . 36351 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36351 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'lasso peptide' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; LVVIVQADWNAPGWF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1714.958 _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 1 LEU . 36351 1 2 2 VAL . 36351 1 3 3 VAL . 36351 1 4 4 ILE . 36351 1 5 5 VAL . 36351 1 6 6 GLN . 36351 1 7 7 ALA . 36351 1 8 8 ASP . 36351 1 9 9 TRP . 36351 1 10 10 ASN . 36351 1 11 11 ALA . 36351 1 12 12 PRO . 36351 1 13 13 GLY . 36351 1 14 14 TRP . 36351 1 15 15 PHE . 36351 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 . LEU 1 1 36351 1 . VAL 2 2 36351 1 . VAL 3 3 36351 1 . ILE 4 4 36351 1 . VAL 5 5 36351 1 . GLN 6 6 36351 1 . ALA 7 7 36351 1 . ASP 8 8 36351 1 . TRP 9 9 36351 1 . ASN 10 10 36351 1 . ALA 11 11 36351 1 . PRO 12 12 36351 1 . GLY 13 13 36351 1 . TRP 14 14 36351 1 . PHE 15 15 36351 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36351 _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 . 1931 organism . 'Streptomyces sp.' . . . Bacteria Bacillati Streptomyces sp. . . . . . . . . . . . . . 36351 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 36351 _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' 'Streptomyces sp.' . . 1931 Streptomyces sp. . . . . . . . . . . 36351 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_C24 _Sample.Sf_category sample _Sample.Sf_framecode C24 _Sample.Entry_ID 36351 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.4 mM C24, 0.2 v/v DMSO, 100 mM NaCl, 0.8 v/v H2O, 20% DMSO/80% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '20% DMSO/80% H2O' _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 'lasso peptide' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . peptide . . . mM . . . . 36351 1 2 NaCl 'natural abundance' . . . . . salt 100 . . mM . . . . 36351 1 3 DMSO 'natural abundance' . . . . . solvent 20 . . v/v . . . . 36351 1 4 H2O 'natural abundance' . . . . . solvent 80 . . v/v . . . . 36351 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 36351 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details condition1 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' 100 . mM 36351 1 pH 6.5 . pH 36351 1 pressure 1 . atm 36351 1 temperature 298 . K 36351 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36351 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 36351 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36351 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36351 _Software.ID 2 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 36351 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36351 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36351 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36351 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36351 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36351 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36351 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36351 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36351 _Software.ID 5 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36351 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36351 5 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 36351 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36351 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Agilent DD2 . 600 . . . 36351 1 stop_ 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 36351 _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' . . . . . . . . . . . . . 1 $C24 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36351 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $C24 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36351 1 3 '2D 1H-1H TOCSY' . . . . . . . . . . . . . 1 $C24 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36351 1 4 '2D 1H-1H NOESY' . . . . . . . . . . . . . 1 $C24 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36351 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 36351 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 external indirect 0.25144953 'separate tube (no insert) similar to the experimental sample tube' cylindrical . . . 36351 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external direct 1.0 'separate tube (no insert) similar to the experimental sample tube' cylindrical . . . 36351 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.10132912 'separate tube (no insert) similar to the experimental sample tube' cylindrical . . . 36351 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 36351 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chemical_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' 1 $C24 isotropic 36351 1 2 '2D 1H-13C HSQC' 1 $C24 isotropic 36351 1 3 '2D 1H-1H TOCSY' 1 $C24 isotropic 36351 1 4 '2D 1H-1H NOESY' 1 $C24 isotropic 36351 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 LEU HA H 1 4.445 0.001 . 1 . . 6 . A 1 LEU HA . 36351 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.723 0.001 . 2 . . 3 . A 1 LEU HB2 . 36351 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.623 . . 2 . . 5 . A 1 LEU HB3 . 36351 1 4 . 1 . 1 1 1 LEU HG H 1 1.455 0.002 . 1 . . 7 . A 1 LEU HG . 36351 1 5 . 1 . 1 1 1 LEU HD11 H 1 0.760 0.002 . 2 . . 9 . A 1 LEU HD11 . 36351 1 6 . 1 . 1 1 1 LEU HD12 H 1 0.760 0.002 . 2 . . 9 . A 1 LEU HD12 . 36351 1 7 . 1 . 1 1 1 LEU HD13 H 1 0.760 0.002 . 2 . . 9 . A 1 LEU HD13 . 36351 1 8 . 1 . 1 1 1 LEU HD21 H 1 0.983 . . 2 . . 10 . A 1 LEU HD21 . 36351 1 9 . 1 . 1 1 1 LEU HD22 H 1 0.983 . . 2 . . 10 . A 1 LEU HD22 . 36351 1 10 . 1 . 1 1 1 LEU HD23 H 1 0.983 . . 2 . . 10 . A 1 LEU HD23 . 36351 1 11 . 1 . 1 1 1 LEU H1 H 1 8.479 0.003 . 1 . . 12 . A 1 LEU H1 . 36351 1 12 . 1 . 1 1 1 LEU CA C 13 55.150 . . 1 . . 81 . A 1 LEU CA . 36351 1 13 . 1 . 1 1 1 LEU CB C 13 44.178 0.098 . 1 . . 4 . A 1 LEU CB . 36351 1 14 . 1 . 1 1 1 LEU CG C 13 27.388 0.037 . 1 . . 8 . A 1 LEU CG . 36351 1 15 . 1 . 1 1 1 LEU CD1 C 13 23.532 0.025 . 1 . . 11 . A 1 LEU CD1 . 36351 1 16 . 1 . 1 1 1 LEU N N 15 119.334 . . 1 . . 13 . A 1 LEU N . 36351 1 17 . 1 . 1 2 2 VAL H H 1 8.552 0.003 . 1 . . 66 . A 2 VAL H . 36351 1 18 . 1 . 1 2 2 VAL HA H 1 4.199 0.001 . 1 . . 63 . A 2 VAL HA . 36351 1 19 . 1 . 1 2 2 VAL HB H 1 1.784 0.003 . 1 . . 69 . A 2 VAL HB . 36351 1 20 . 1 . 1 2 2 VAL HG11 H 1 0.771 0.001 . 2 . . 75 . A 2 VAL HG11 . 36351 1 21 . 1 . 1 2 2 VAL HG12 H 1 0.771 0.001 . 2 . . 75 . A 2 VAL HG12 . 36351 1 22 . 1 . 1 2 2 VAL HG13 H 1 0.771 0.001 . 2 . . 75 . A 2 VAL HG13 . 36351 1 23 . 1 . 1 2 2 VAL HG21 H 1 1.118 0.0 . 2 . . 77 . A 2 VAL HG21 . 36351 1 24 . 1 . 1 2 2 VAL HG22 H 1 1.118 0.0 . 2 . . 77 . A 2 VAL HG22 . 36351 1 25 . 1 . 1 2 2 VAL HG23 H 1 1.118 0.0 . 2 . . 77 . A 2 VAL HG23 . 36351 1 26 . 1 . 1 2 2 VAL CA C 13 61.573 0.017 . 1 . . 64 . A 2 VAL CA . 36351 1 27 . 1 . 1 2 2 VAL CB C 13 29.760 0.0 . 1 . . 70 . A 2 VAL CB . 36351 1 28 . 1 . 1 2 2 VAL CG1 C 13 22.129 0.041 . 2 . . 76 . A 2 VAL CG1 . 36351 1 29 . 1 . 1 2 2 VAL CG2 C 13 25.728 0.017 . 2 . . 78 . A 2 VAL CG2 . 36351 1 30 . 1 . 1 2 2 VAL N N 15 125.884 . . 1 . . 79 . A 2 VAL N . 36351 1 31 . 1 . 1 3 3 VAL H H 1 8.101 0.001 . 1 . . 65 . A 3 VAL H . 36351 1 32 . 1 . 1 3 3 VAL HA H 1 4.344 0.001 . 1 . . 61 . A 3 VAL HA . 36351 1 33 . 1 . 1 3 3 VAL HB H 1 2.124 0.0 . 1 . . 67 . A 3 VAL HB . 36351 1 34 . 1 . 1 3 3 VAL HG11 H 1 0.931 0.001 . 1 . . 71 . A 3 VAL HG11 . 36351 1 35 . 1 . 1 3 3 VAL HG12 H 1 0.931 0.001 . 1 . . 71 . A 3 VAL HG12 . 36351 1 36 . 1 . 1 3 3 VAL HG13 H 1 0.931 0.001 . 1 . . 71 . A 3 VAL HG13 . 36351 1 37 . 1 . 1 3 3 VAL HG21 H 1 0.931 0.001 . 1 . . 72 . A 3 VAL HG21 . 36351 1 38 . 1 . 1 3 3 VAL HG22 H 1 0.931 0.001 . 1 . . 72 . A 3 VAL HG22 . 36351 1 39 . 1 . 1 3 3 VAL HG23 H 1 0.931 0.001 . 1 . . 72 . A 3 VAL HG23 . 36351 1 40 . 1 . 1 3 3 VAL CA C 13 65.683 0.016 . 1 . . 62 . A 3 VAL CA . 36351 1 41 . 1 . 1 3 3 VAL CB C 13 36.229 0.025 . 1 . . 68 . A 3 VAL CB . 36351 1 42 . 1 . 1 3 3 VAL CG1 C 13 22.208 . . 1 . . 73 . A 3 VAL CG1 . 36351 1 43 . 1 . 1 3 3 VAL CG2 C 13 22.208 . . 1 . . 74 . A 3 VAL CG2 . 36351 1 44 . 1 . 1 3 3 VAL N N 15 118.918 . . 1 . . 80 . A 3 VAL N . 36351 1 45 . 1 . 1 4 4 ILE H H 1 9.714 0.003 . 1 . . 24 . A 4 ILE H . 36351 1 46 . 1 . 1 4 4 ILE HA H 1 4.436 0.003 . 1 . . 15 . A 4 ILE HA . 36351 1 47 . 1 . 1 4 4 ILE HB H 1 1.888 0.001 . 1 . . 14 . A 4 ILE HB . 36351 1 48 . 1 . 1 4 4 ILE HG12 H 1 1.632 0.002 . 2 . . 21 . A 4 ILE HG12 . 36351 1 49 . 1 . 1 4 4 ILE HG13 H 1 1.247 0.005 . 2 . . 23 . A 4 ILE HG13 . 36351 1 50 . 1 . 1 4 4 ILE HG21 H 1 1.098 0.001 . 1 . . 19 . A 4 ILE HG21 . 36351 1 51 . 1 . 1 4 4 ILE HG22 H 1 1.098 0.001 . 1 . . 19 . A 4 ILE HG22 . 36351 1 52 . 1 . 1 4 4 ILE HG23 H 1 1.098 0.001 . 1 . . 19 . A 4 ILE HG23 . 36351 1 53 . 1 . 1 4 4 ILE HD11 H 1 0.907 0.001 . 1 . . 17 . A 4 ILE HD11 . 36351 1 54 . 1 . 1 4 4 ILE HD12 H 1 0.907 0.001 . 1 . . 17 . A 4 ILE HD12 . 36351 1 55 . 1 . 1 4 4 ILE HD13 H 1 0.907 0.001 . 1 . . 17 . A 4 ILE HD13 . 36351 1 56 . 1 . 1 4 4 ILE CA C 13 61.422 0.021 . 1 . . 60 . A 4 ILE CA . 36351 1 57 . 1 . 1 4 4 ILE CB C 13 40.546 . . 1 . . 16 . A 4 ILE CB . 36351 1 58 . 1 . 1 4 4 ILE CG1 C 13 27.594 0.019 . 1 . . 22 . A 4 ILE CG1 . 36351 1 59 . 1 . 1 4 4 ILE CG2 C 13 18.354 0.039 . 1 . . 20 . A 4 ILE CG2 . 36351 1 60 . 1 . 1 4 4 ILE CD1 C 13 13.262 0.027 . 1 . . 18 . A 4 ILE CD1 . 36351 1 61 . 1 . 1 4 4 ILE N N 15 123.360 . . 1 . . 25 . A 4 ILE N . 36351 1 62 . 1 . 1 5 5 VAL H H 1 8.596 0.001 . 1 . . 58 . A 5 VAL H . 36351 1 63 . 1 . 1 5 5 VAL HA H 1 3.416 0.002 . 1 . . 52 . A 5 VAL HA . 36351 1 64 . 1 . 1 5 5 VAL HB H 1 3.479 0.002 . 1 . . 50 . A 5 VAL HB . 36351 1 65 . 1 . 1 5 5 VAL HG11 H 1 1.252 0.005 . 2 . . 54 . A 5 VAL HG11 . 36351 1 66 . 1 . 1 5 5 VAL HG12 H 1 1.252 0.005 . 2 . . 54 . A 5 VAL HG12 . 36351 1 67 . 1 . 1 5 5 VAL HG13 H 1 1.252 0.005 . 2 . . 54 . A 5 VAL HG13 . 36351 1 68 . 1 . 1 5 5 VAL HG21 H 1 1.080 0.001 . 2 . . 56 . A 5 VAL HG21 . 36351 1 69 . 1 . 1 5 5 VAL HG22 H 1 1.080 0.001 . 2 . . 56 . A 5 VAL HG22 . 36351 1 70 . 1 . 1 5 5 VAL HG23 H 1 1.080 0.001 . 2 . . 56 . A 5 VAL HG23 . 36351 1 71 . 1 . 1 5 5 VAL CA C 13 66.880 0.002 . 1 . . 53 . A 5 VAL CA . 36351 1 72 . 1 . 1 5 5 VAL CB C 13 29.283 0.021 . 1 . . 51 . A 5 VAL CB . 36351 1 73 . 1 . 1 5 5 VAL CG1 C 13 22.332 . . 2 . . 55 . A 5 VAL CG1 . 36351 1 74 . 1 . 1 5 5 VAL CG2 C 13 22.201 . . 2 . . 57 . A 5 VAL CG2 . 36351 1 75 . 1 . 1 5 5 VAL N N 15 119.922 . . 1 . . 59 . A 5 VAL N . 36351 1 76 . 1 . 1 6 6 GLN H H 1 8.637 0.009 . 1 . . 88 . A 6 GLN H . 36351 1 77 . 1 . 1 6 6 GLN HA H 1 4.693 . . 1 . . 102 . A 6 GLN HA . 36351 1 78 . 1 . 1 6 6 GLN HB2 H 1 2.095 0.002 . 2 . . 82 . A 6 GLN HB2 . 36351 1 79 . 1 . 1 6 6 GLN HB3 H 1 2.040 0.001 . 2 . . 84 . A 6 GLN HB3 . 36351 1 80 . 1 . 1 6 6 GLN HG2 H 1 2.610 0.0 . 2 . . 85 . A 6 GLN HG2 . 36351 1 81 . 1 . 1 6 6 GLN HG3 H 1 2.579 . . 2 . . 87 . A 6 GLN HG3 . 36351 1 82 . 1 . 1 6 6 GLN HE21 H 1 7.691 . . 1 . . 103 . A 6 GLN HE21 . 36351 1 83 . 1 . 1 6 6 GLN HE22 H 1 6.924 . . 1 . . 105 . A 6 GLN HE22 . 36351 1 84 . 1 . 1 6 6 GLN CB C 13 29.672 0.03 . 1 . . 83 . A 6 GLN CB . 36351 1 85 . 1 . 1 6 6 GLN CG C 13 34.196 0.035 . 1 . . 86 . A 6 GLN CG . 36351 1 86 . 1 . 1 6 6 GLN N N 15 126.874 . . 1 . . 89 . A 6 GLN N . 36351 1 87 . 1 . 1 6 6 GLN NE2 N 15 112.029 0.008 . 1 . . 104 . A 6 GLN NE2 . 36351 1 88 . 1 . 1 7 7 ALA H H 1 7.128 0.004 . 1 . . 123 . A 7 ALA H . 36351 1 89 . 1 . 1 7 7 ALA HA H 1 3.856 0.002 . 1 . . 125 . A 7 ALA HA . 36351 1 90 . 1 . 1 7 7 ALA HB1 H 1 1.342 0.002 . 1 . . 127 . A 7 ALA HB1 . 36351 1 91 . 1 . 1 7 7 ALA HB2 H 1 1.342 0.002 . 1 . . 127 . A 7 ALA HB2 . 36351 1 92 . 1 . 1 7 7 ALA HB3 H 1 1.342 0.002 . 1 . . 127 . A 7 ALA HB3 . 36351 1 93 . 1 . 1 7 7 ALA CA C 13 53.805 . . 1 . . 126 . A 7 ALA CA . 36351 1 94 . 1 . 1 7 7 ALA CB C 13 24.130 . . 1 . . 128 . A 7 ALA CB . 36351 1 95 . 1 . 1 7 7 ALA N N 15 124.765 . . 1 . . 124 . A 7 ALA N . 36351 1 96 . 1 . 1 8 8 ASP H H 1 5.630 0.0 . 1 . . 110 . A 8 ASP H . 36351 1 97 . 1 . 1 8 8 ASP HA H 1 2.997 0.002 . 1 . . 113 . A 8 ASP HA . 36351 1 98 . 1 . 1 8 8 ASP HB2 H 1 1.597 0.001 . 2 . . 111 . A 8 ASP HB2 . 36351 1 99 . 1 . 1 8 8 ASP HB3 H 1 2.178 0.003 . 2 . . 112 . A 8 ASP HB3 . 36351 1 100 . 1 . 1 8 8 ASP CA C 13 50.288 . . 1 . . 150 . A 8 ASP CA . 36351 1 101 . 1 . 1 8 8 ASP CB C 13 38.123 0.011 . 1 . . 149 . A 8 ASP CB . 36351 1 102 . 1 . 1 9 9 TRP H H 1 6.399 0.001 . 1 . . 92 . A 9 TRP H . 36351 1 103 . 1 . 1 9 9 TRP HA H 1 4.161 0.001 . 1 . . 94 . A 9 TRP HA . 36351 1 104 . 1 . 1 9 9 TRP HB2 H 1 3.216 0.002 . 2 . . 90 . A 9 TRP HB2 . 36351 1 105 . 1 . 1 9 9 TRP HB3 H 1 3.126 0.001 . 2 . . 91 . A 9 TRP HB3 . 36351 1 106 . 1 . 1 9 9 TRP HD1 H 1 7.277 . . 1 . . 42 . A 9 TRP HD1 . 36351 1 107 . 1 . 1 9 9 TRP HE1 H 1 10.547 0.001 . 1 . . 1 . A 9 TRP HE1 . 36351 1 108 . 1 . 1 9 9 TRP HE3 H 1 7.566 0.001 . 1 . . 44 . A 9 TRP HE3 . 36351 1 109 . 1 . 1 9 9 TRP HZ2 H 1 7.629 0.001 . 1 . . 41 . A 9 TRP HZ2 . 36351 1 110 . 1 . 1 9 9 TRP HZ3 H 1 7.283 0.002 . 1 . . 46 . A 9 TRP HZ3 . 36351 1 111 . 1 . 1 9 9 TRP HH2 H 1 7.364 0.001 . 1 . . 45 . A 9 TRP HH2 . 36351 1 112 . 1 . 1 9 9 TRP CA C 13 59.893 0.052 . 1 . . 96 . A 9 TRP CA . 36351 1 113 . 1 . 1 9 9 TRP CB C 13 29.003 . . 1 . . 95 . A 9 TRP CB . 36351 1 114 . 1 . 1 9 9 TRP CE3 C 13 120.662 . . 1 . . 49 . A 9 TRP CE3 . 36351 1 115 . 1 . 1 9 9 TRP CZ2 C 13 115.344 . . 1 . . 43 . A 9 TRP CZ2 . 36351 1 116 . 1 . 1 9 9 TRP CZ3 C 13 122.654 . . 1 . . 48 . A 9 TRP CZ3 . 36351 1 117 . 1 . 1 9 9 TRP CH2 C 13 125.242 . . 1 . . 47 . A 9 TRP CH2 . 36351 1 118 . 1 . 1 9 9 TRP N N 15 110.549 . . 1 . . 93 . A 9 TRP N . 36351 1 119 . 1 . 1 9 9 TRP NE1 N 15 131.142 . . 1 . . 2 . A 9 TRP NE1 . 36351 1 120 . 1 . 1 10 10 ASN H H 1 7.430 0.004 . 1 . . 98 . A 10 ASN H . 36351 1 121 . 1 . 1 10 10 ASN HA H 1 4.833 . . 1 . . 147 . A 10 ASN HA . 36351 1 122 . 1 . 1 10 10 ASN HB2 H 1 2.337 0.0 . 2 . . 97 . A 10 ASN HB2 . 36351 1 123 . 1 . 1 10 10 ASN HB3 H 1 2.318 0.004 . 2 . . 101 . A 10 ASN HB3 . 36351 1 124 . 1 . 1 10 10 ASN CB C 13 40.789 0.032 . 1 . . 100 . A 10 ASN CB . 36351 1 125 . 1 . 1 10 10 ASN N N 15 113.381 . . 1 . . 99 . A 10 ASN N . 36351 1 126 . 1 . 1 11 11 ALA H H 1 7.929 0.004 . 1 . . 106 . A 11 ALA H . 36351 1 127 . 1 . 1 11 11 ALA HA H 1 4.649 . . 1 . . 108 . A 11 ALA HA . 36351 1 128 . 1 . 1 11 11 ALA HB1 H 1 1.382 0.001 . 1 . . 107 . A 11 ALA HB1 . 36351 1 129 . 1 . 1 11 11 ALA HB2 H 1 1.382 0.001 . 1 . . 107 . A 11 ALA HB2 . 36351 1 130 . 1 . 1 11 11 ALA HB3 H 1 1.382 0.001 . 1 . . 107 . A 11 ALA HB3 . 36351 1 131 . 1 . 1 11 11 ALA CB C 13 20.778 . . 1 . . 146 . A 11 ALA CB . 36351 1 132 . 1 . 1 11 11 ALA N N 15 125.734 . . 1 . . 109 . A 11 ALA N . 36351 1 133 . 1 . 1 12 12 PRO HA H 1 4.227 0.001 . 1 . . 29 . A 12 PRO HA . 36351 1 134 . 1 . 1 12 12 PRO HB2 H 1 2.371 0.001 . 2 . . 31 . A 12 PRO HB2 . 36351 1 135 . 1 . 1 12 12 PRO HB3 H 1 1.923 0.004 . 2 . . 33 . A 12 PRO HB3 . 36351 1 136 . 1 . 1 12 12 PRO HG2 H 1 2.029 0.003 . 2 . . 34 . A 12 PRO HG2 . 36351 1 137 . 1 . 1 12 12 PRO HG3 H 1 1.905 0.003 . 2 . . 36 . A 12 PRO HG3 . 36351 1 138 . 1 . 1 12 12 PRO HD2 H 1 3.753 0.001 . 2 . . 26 . A 12 PRO HD2 . 36351 1 139 . 1 . 1 12 12 PRO HD3 H 1 3.646 0.003 . 2 . . 28 . A 12 PRO HD3 . 36351 1 140 . 1 . 1 12 12 PRO CA C 13 64.629 0.006 . 1 . . 30 . A 12 PRO CA . 36351 1 141 . 1 . 1 12 12 PRO CB C 13 32.776 0.065 . 1 . . 32 . A 12 PRO CB . 36351 1 142 . 1 . 1 12 12 PRO CG C 13 27.579 0.028 . 1 . . 35 . A 12 PRO CG . 36351 1 143 . 1 . 1 12 12 PRO CD C 13 51.165 0.008 . 1 . . 27 . A 12 PRO CD . 36351 1 144 . 1 . 1 13 13 GLY H H 1 6.806 0.002 . 1 . . 38 . A 13 GLY H . 36351 1 145 . 1 . 1 13 13 GLY HA2 H 1 2.918 0.014 . 2 . . 40 . A 13 GLY HA2 . 36351 1 146 . 1 . 1 13 13 GLY HA3 H 1 4.817 . . 2 . . 134 . A 13 GLY HA3 . 36351 1 147 . 1 . 1 13 13 GLY CA C 13 44.326 0.01 . 1 . . 37 . A 13 GLY CA . 36351 1 148 . 1 . 1 13 13 GLY N N 15 101.047 . . 1 . . 39 . A 13 GLY N . 36351 1 149 . 1 . 1 14 14 TRP H H 1 8.455 0.001 . 1 . . 118 . A 14 TRP H . 36351 1 150 . 1 . 1 14 14 TRP HA H 1 4.291 0.001 . 1 . . 120 . A 14 TRP HA . 36351 1 151 . 1 . 1 14 14 TRP HB2 H 1 2.171 0.001 . 2 . . 121 . A 14 TRP HB2 . 36351 1 152 . 1 . 1 14 14 TRP HB3 H 1 2.298 0.003 . 2 . . 122 . A 14 TRP HB3 . 36351 1 153 . 1 . 1 14 14 TRP HD1 H 1 6.771 . . 1 . . 133 . A 14 TRP HD1 . 36351 1 154 . 1 . 1 14 14 TRP HE1 H 1 9.933 . . 1 . . 132 . A 14 TRP HE1 . 36351 1 155 . 1 . 1 14 14 TRP HE3 H 1 7.547 . . 1 . . 135 . A 14 TRP HE3 . 36351 1 156 . 1 . 1 14 14 TRP HZ2 H 1 7.304 . . 1 . . 137 . A 14 TRP HZ2 . 36351 1 157 . 1 . 1 14 14 TRP HZ3 H 1 6.950 . . 1 . . 142 . A 14 TRP HZ3 . 36351 1 158 . 1 . 1 14 14 TRP HH2 H 1 6.868 . . 1 . . 140 . A 14 TRP HH2 . 36351 1 159 . 1 . 1 14 14 TRP CA C 13 59.072 0.02 . 1 . . 131 . A 14 TRP CA . 36351 1 160 . 1 . 1 14 14 TRP CB C 13 31.843 0.005 . 1 . . 130 . A 14 TRP CB . 36351 1 161 . 1 . 1 14 14 TRP CD1 C 13 127.488 . . 1 . . 139 . A 14 TRP CD1 . 36351 1 162 . 1 . 1 14 14 TRP CE3 C 13 121.108 . . 1 . . 136 . A 14 TRP CE3 . 36351 1 163 . 1 . 1 14 14 TRP CZ2 C 13 115.066 . . 1 . . 138 . A 14 TRP CZ2 . 36351 1 164 . 1 . 1 14 14 TRP CZ3 C 13 121.497 . . 1 . . 143 . A 14 TRP CZ3 . 36351 1 165 . 1 . 1 14 14 TRP CH2 C 13 123.731 . . 1 . . 141 . A 14 TRP CH2 . 36351 1 166 . 1 . 1 14 14 TRP N N 15 120.655 . . 1 . . 119 . A 14 TRP N . 36351 1 167 . 1 . 1 14 14 TRP NE1 N 15 130.236 . . 1 . . 148 . A 14 TRP NE1 . 36351 1 168 . 1 . 1 15 15 PHE H H 1 9.201 0.001 . 1 . . 114 . A 15 PHE H . 36351 1 169 . 1 . 1 15 15 PHE HA H 1 4.854 . . 1 . . 129 . A 15 PHE HA . 36351 1 170 . 1 . 1 15 15 PHE HB2 H 1 2.735 0.004 . 2 . . 115 . A 15 PHE HB2 . 36351 1 171 . 1 . 1 15 15 PHE HB3 H 1 3.462 0.002 . 2 . . 116 . A 15 PHE HB3 . 36351 1 172 . 1 . 1 15 15 PHE HD1 H 1 7.355 . . 1 . . 145 . A 15 PHE HD1 . 36351 1 173 . 1 . 1 15 15 PHE HD2 H 1 7.355 . . 1 . . 145 . A 15 PHE HD2 . 36351 1 174 . 1 . 1 15 15 PHE CB C 13 42.351 0.001 . 1 . . 144 . A 15 PHE CB . 36351 1 175 . 1 . 1 15 15 PHE N N 15 123.029 . . 1 . . 117 . A 15 PHE N . 36351 1 stop_ save_