data_52753 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52753 _Entry.Title ; NMR chemical shifts of [15N,13C] DynorphinA, 17 amino acid peptide, in Phosphate buffer pH 6.5 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-12-14 _Entry.Accession_date 2024-12-14 _Entry.Last_release_date 2024-12-16 _Entry.Original_release_date 2024-12-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Theresa Ramelot . A. . 0000-0002-0335-1573 52753 2 Amit Gaur . . . 0000-0001-5716-7379 52753 3 Kejia Wu . . . . 52753 4 David Baker . . . 0000-0001-7896-6217 52753 5 Gaetano Montelione . T. . 0000-0002-9440-3059 52753 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52753 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 71 52753 '15N chemical shifts' 17 52753 '1H chemical shifts' 118 52753 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 . . 2024-12-19 . original BMRB . 52753 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 52755 'NMR chemical shifts of [15N,13C] DynorphinA (1-17) bound to DYNA_1b7 designed binding protein' 52753 BMRB 52756 'NMR chemical shifts of [15N,13C] DynorphinA (1-17) bound to DYNA_2b2 designed binding protein' 52753 EMBL CHEBI:4727 DynA 52753 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52753 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI https://www.biorxiv.org/content/10.1101/2024.07.15.603480v2 _Citation.Full_citation . _Citation.Title ; Sequence-specific targeting of intrinsically disordered protein regions ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev BioRxiv _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2024 _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 Kejia Wu . . . . 52753 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Protein design, IDP binding' 52753 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52753 _Assembly.ID 1 _Assembly.Name 'Dynorphin peptide in buffer' _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 'Dynorphin peptide' 1 $entity_1 . . yes 'intrinsically disordered' no no . . . 52753 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52753 _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 ; YGGFLRRIRPKLKWDNQ ; _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 17 _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 2147.5 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes CAS 80448-90-4 . 'dynorphin A' . . . . . . . . . . . . . . 52753 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Human endogenous neuropeptide ligand for the K-opiod receptor. It displays several biological functions, including the regulation of pain transmission, feeding, and pituitary hormone release, and it may influence myocardial function. ; 52753 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . TYR . 52753 1 2 . GLY . 52753 1 3 . GLY . 52753 1 4 . PHE . 52753 1 5 . LEU . 52753 1 6 . ARG . 52753 1 7 . ARG . 52753 1 8 . ILE . 52753 1 9 . ARG . 52753 1 10 . PRO . 52753 1 11 . LYS . 52753 1 12 . LEU . 52753 1 13 . LYS . 52753 1 14 . TRP . 52753 1 15 . ASP . 52753 1 16 . ASN . 52753 1 17 . GLN . 52753 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 . TYR 1 1 52753 1 . GLY 2 2 52753 1 . GLY 3 3 52753 1 . PHE 4 4 52753 1 . LEU 5 5 52753 1 . ARG 6 6 52753 1 . ARG 7 7 52753 1 . ILE 8 8 52753 1 . ARG 9 9 52753 1 . PRO 10 10 52753 1 . LYS 11 11 52753 1 . LEU 12 12 52753 1 . LYS 13 13 52753 1 . TRP 14 14 52753 1 . ASP 15 15 52753 1 . ASN 16 16 52753 1 . GLN 17 17 52753 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 52753 _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 . . plasmid . 'synthetic construct' . . . . . synthetic construct . . . . . . . . . . . dynorphin . 52753 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 52753 _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 BL21(DE3)' . . . . . BL21(DE3) . . plasmid . . pET15_SUMO_NESG . . . 52753 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52753 _Sample.ID 1 _Sample.Name sample1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 4.0 mM [U-13C; U-15N] peptide, 20 mM phosphate buffer, pH 6.0, 150 mM sodium chloride, 0.02 % sodium azide, 95% H2O/5% D2O. ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide '[U-13C; U-15N]' . . 1 $entity_1 . . 4 . . mM 1 . . . 52753 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 2 . . . 52753 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM 5 . . . 52753 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % .005 . . . 52753 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 52753 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 150 5 mM 52753 1 pH 6.0 . pH 52753 1 pressure 1 .1 atm 52753 1 temperature 298 1 K 52753 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52753 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.37 _Software.DOI . _Software.Details 'Poky build 20240829' loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'visualize data, peak picking, export bmrb file' . 52753 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52753 _Software.ID 2 _Software.Type . _Software.Name NMRPipe _Software.Version v10.9 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52753 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52753 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0 _Software.DOI . _Software.Details Bruker loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52753 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52753 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Hudson _NMR_spectrometer.Details 'at RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 52753 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name Mohawk _NMR_spectrometer.Details 'at RPI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 52753 _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 HMQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 8_Nsofast 52753 1 2 '2D HNCACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 226_hncacb-2d 52753 1 3 '2D HN(CO)CA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 224_hncoca-2d 52753 1 4 '2D HNCO' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 220-hnco-2d 52753 1 5 '2D HNCA' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 222_hnca-2d 52753 1 6 '2D C(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 232_Cconh_tocsy-2d 52753 1 7 '2D TOCSY-NHSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 302-Ntocsy-2D 52753 1 8 '2D CCH-TOCSY aliph' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 243_hCCH-tocsy-2d 52753 1 9 '2D 1H-13C HSQC aliphatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 3_Chsqc-ed 52753 1 10 '2D 1H-13C HSQC aromatic' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 12_Chsqc-arom-noCT 52753 1 11 '2D 1H-13C HSQC ct' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 4_Chsqc-CT 52753 1 12 '2D H(CCO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 234_Hcccconh_tocsy-2d 52753 1 13 '2D HN(CO)CACB' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 228_hncocacb-2d 52753 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HMQC' 8_Nsofast.zip . 'NMR experiment directory' . . 52753 1 2 '2D HNCACB' 226_hncacb-2d.zip . 'NMR experiment directory' . . 52753 1 3 '2D HN(CO)CA' 224_hncoca-2d.zip . 'NMR experiment directory' . . 52753 1 4 '2D HNCO' 220-hnco-2d.zip . 'NMR experiment directory' . '2D HC dimension' 52753 1 5 '2D HNCA' 222_hnca-2d.zip . 'NMR experiment directory' . . 52753 1 6 '2D C(CO)NH' 232_Cconh_tocsy-2d.zip . 'NMR experiment directory' . . 52753 1 7 '2D TOCSY-NHSQC' 302-Ntocsy-2d.zip . 'NMR experiment directory' . . 52753 1 8 '2D CCH-TOCSY aliph' 243_hCCH-tocsy-2d.zip . 'NMR experiment directory' . . 52753 1 9 '2D 1H-13C HSQC aliphatic' 3_Chsqc-ed.zip . 'NMR experiment directory' . . 52753 1 10 '2D 1H-13C HSQC aromatic' 4_Chsqc-CT.zip . 'NMR experiment directory' . . 52753 1 11 '2D 1H-13C HSQC ct' 12_Chsqc-arom-noCT.zip . 'NMR experiment directory' . . 52753 1 12 '2D H(CCO)NH' 234_Hcconh_tocsy-2d.zip . 'NMR experiment directory' . . 52753 1 13 '2D HN(CO)CACB' 228_hncocacb-2d.zip . 'NMR experiment directory' . . 52753 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 52753 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 52753 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 52753 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect . . . . . . 52753 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 52753 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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 HMQC' . . . 52753 1 2 '2D HNCACB' . . . 52753 1 3 '2D HN(CO)CA' . . . 52753 1 4 '2D HNCO' . . . 52753 1 5 '2D HNCA' . . . 52753 1 6 '2D C(CO)NH' . . . 52753 1 7 '2D TOCSY-NHSQC' . . . 52753 1 8 '2D CCH-TOCSY aliph' . . . 52753 1 9 '2D 1H-13C HSQC aliphatic' . . . 52753 1 10 '2D 1H-13C HSQC aromatic' . . . 52753 1 11 '2D 1H-13C HSQC ct' . . . 52753 1 12 '2D H(CCO)NH' . . . 52753 1 13 '2D HN(CO)CACB' . . . 52753 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 . . 52753 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 TYR HA H 1 4.117 0.02 . 1 . . . . . 1 TYR HA . 52753 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.020 0.02 . 2 . . . . . 1 TYR HB2 . 52753 1 3 . 1 . 1 1 1 TYR HB3 H 1 3.076 0.02 . 2 . . . . . 1 TYR HB3 . 52753 1 4 . 1 . 1 1 1 TYR CA C 13 57.621 0.2 . 1 . . . . . 1 TYR CA . 52753 1 5 . 1 . 1 1 1 TYR CB C 13 39.551 0.2 . 1 . . . . . 1 TYR CB . 52753 1 6 . 1 . 1 2 2 GLY HA2 H 1 3.877 0.02 . 2 . . . . . 2 GLY QA . 52753 1 7 . 1 . 1 2 2 GLY HA3 H 1 3.877 0.02 . 2 . . . . . 2 GLY QA . 52753 1 8 . 1 . 1 2 2 GLY CA C 13 45.248 0.2 . 1 . . . . . 2 GLY CA . 52753 1 9 . 1 . 1 3 3 GLY H H 1 7.949 0.02 . 1 . . . . . 3 GLY H . 52753 1 10 . 1 . 1 3 3 GLY HA2 H 1 3.846 0.02 . 2 . . . . . 3 GLY QA . 52753 1 11 . 1 . 1 3 3 GLY HA3 H 1 3.846 0.02 . 2 . . . . . 3 GLY QA . 52753 1 12 . 1 . 1 3 3 GLY C C 13 173.697 0.2 . 1 . . . . . 3 GLY C . 52753 1 13 . 1 . 1 3 3 GLY CA C 13 45.197 0.2 . 1 . . . . . 3 GLY CA . 52753 1 14 . 1 . 1 3 3 GLY N N 15 108.580 0.2 . 1 . . . . . 3 GLY N . 52753 1 15 . 1 . 1 4 4 PHE H H 1 8.102 0.02 . 1 . . . . . 4 PHE H . 52753 1 16 . 1 . 1 4 4 PHE HA H 1 4.581 0.02 . 1 . . . . . 4 PHE HA . 52753 1 17 . 1 . 1 4 4 PHE HB2 H 1 3.030 0.02 . 2 . . . . . 4 PHE HB2 . 52753 1 18 . 1 . 1 4 4 PHE HB3 H 1 3.081 0.02 . 2 . . . . . 4 PHE HB3 . 52753 1 19 . 1 . 1 4 4 PHE C C 13 175.627 0.2 . 1 . . . . . 4 PHE C . 52753 1 20 . 1 . 1 4 4 PHE CA C 13 57.851 0.2 . 1 . . . . . 4 PHE CA . 52753 1 21 . 1 . 1 4 4 PHE CB C 13 39.500 0.2 . 1 . . . . . 4 PHE CB . 52753 1 22 . 1 . 1 4 4 PHE N N 15 119.820 0.2 . 1 . . . . . 4 PHE N . 52753 1 23 . 1 . 1 5 5 LEU H H 1 8.181 0.02 . 1 . . . . . 5 LEU H . 52753 1 24 . 1 . 1 5 5 LEU HA H 1 4.280 0.02 . 1 . . . . . 5 LEU HA . 52753 1 25 . 1 . 1 5 5 LEU HB2 H 1 1.559 0.02 . 2 . . . . . 5 LEU HB2 . 52753 1 26 . 1 . 1 5 5 LEU HB3 H 1 1.508 0.02 . 2 . . . . . 5 LEU HB3 . 52753 1 27 . 1 . 1 5 5 LEU HG H 1 1.550 0.02 . 1 . . . . . 5 LEU HG . 52753 1 28 . 1 . 1 5 5 LEU HD11 H 1 0.828 0.02 . 1 . . . . . 5 LEU HD1 . 52753 1 29 . 1 . 1 5 5 LEU HD12 H 1 0.828 0.02 . 1 . . . . . 5 LEU HD1 . 52753 1 30 . 1 . 1 5 5 LEU HD13 H 1 0.828 0.02 . 1 . . . . . 5 LEU HD1 . 52753 1 31 . 1 . 1 5 5 LEU HD21 H 1 0.887 0.02 . 1 . . . . . 5 LEU HD2 . 52753 1 32 . 1 . 1 5 5 LEU HD22 H 1 0.887 0.02 . 1 . . . . . 5 LEU HD2 . 52753 1 33 . 1 . 1 5 5 LEU HD23 H 1 0.887 0.02 . 1 . . . . . 5 LEU HD2 . 52753 1 34 . 1 . 1 5 5 LEU C C 13 176.685 0.2 . 1 . . . . . 5 LEU C . 52753 1 35 . 1 . 1 5 5 LEU CA C 13 55.100 0.2 . 1 . . . . . 5 LEU CA . 52753 1 36 . 1 . 1 5 5 LEU CB C 13 42.500 0.2 . 1 . . . . . 5 LEU CB . 52753 1 37 . 1 . 1 5 5 LEU CG C 13 27.287 0.2 . 1 . . . . . 5 LEU CG . 52753 1 38 . 1 . 1 5 5 LEU CD1 C 13 23.620 0.2 . 1 . . . . . 5 LEU CD1 . 52753 1 39 . 1 . 1 5 5 LEU CD2 C 13 24.910 0.2 . 1 . . . . . 5 LEU CD2 . 52753 1 40 . 1 . 1 5 5 LEU N N 15 123.969 0.2 . 1 . . . . . 5 LEU N . 52753 1 41 . 1 . 1 6 6 ARG H H 1 8.203 0.02 . 1 . . . . . 6 ARG H . 52753 1 42 . 1 . 1 6 6 ARG HA H 1 4.266 0.02 . 1 . . . . . 6 ARG HA . 52753 1 43 . 1 . 1 6 6 ARG HB2 H 1 1.730 0.02 . 2 . . . . . 6 ARG HB2 . 52753 1 44 . 1 . 1 6 6 ARG HB3 H 1 1.797 0.02 . 2 . . . . . 6 ARG HB3 . 52753 1 45 . 1 . 1 6 6 ARG HG2 H 1 1.630 0.02 . 1 . . . . . 6 ARG QG . 52753 1 46 . 1 . 1 6 6 ARG HG3 H 1 1.630 0.02 . 1 . . . . . 6 ARG QG . 52753 1 47 . 1 . 1 6 6 ARG HD2 H 1 3.160 0.02 . 1 . . . . . 6 ARG QD . 52753 1 48 . 1 . 1 6 6 ARG HD3 H 1 3.160 0.02 . 1 . . . . . 6 ARG QD . 52753 1 49 . 1 . 1 6 6 ARG C C 13 175.848 0.2 . 1 . . . . . 6 ARG C . 52753 1 50 . 1 . 1 6 6 ARG CA C 13 56.166 0.2 . 1 . . . . . 6 ARG CA . 52753 1 51 . 1 . 1 6 6 ARG CB C 13 30.700 0.2 . 1 . . . . . 6 ARG CB . 52753 1 52 . 1 . 1 6 6 ARG CG C 13 27.100 0.2 . 1 . . . . . 6 ARG CG . 52753 1 53 . 1 . 1 6 6 ARG CD C 13 43.500 0.2 . 1 . . . . . 6 ARG CD . 52753 1 54 . 1 . 1 6 6 ARG N N 15 122.059 0.2 . 1 . . . . . 6 ARG N . 52753 1 55 . 1 . 1 7 7 ARG H H 1 8.296 0.02 . 1 . . . . . 7 ARG H . 52753 1 56 . 1 . 1 7 7 ARG HA H 1 4.312 0.02 . 1 . . . . . 7 ARG HA . 52753 1 57 . 1 . 1 7 7 ARG HB2 H 1 1.730 0.02 . 2 . . . . . 7 ARG HB2 . 52753 1 58 . 1 . 1 7 7 ARG HB3 H 1 1.797 0.02 . 2 . . . . . 7 ARG HB3 . 52753 1 59 . 1 . 1 7 7 ARG HG2 H 1 1.630 0.02 . 1 . . . . . 7 ARG QG . 52753 1 60 . 1 . 1 7 7 ARG HG3 H 1 1.630 0.02 . 1 . . . . . 7 ARG QG . 52753 1 61 . 1 . 1 7 7 ARG HD2 H 1 3.160 0.02 . 1 . . . . . 7 ARG QD . 52753 1 62 . 1 . 1 7 7 ARG HD3 H 1 3.160 0.02 . 1 . . . . . 7 ARG QD . 52753 1 63 . 1 . 1 7 7 ARG C C 13 175.976 0.2 . 1 . . . . . 7 ARG C . 52753 1 64 . 1 . 1 7 7 ARG CA C 13 56.092 0.2 . 1 . . . . . 7 ARG CA . 52753 1 65 . 1 . 1 7 7 ARG CB C 13 31.000 0.2 . 1 . . . . . 7 ARG CB . 52753 1 66 . 1 . 1 7 7 ARG CG C 13 27.100 0.2 . 1 . . . . . 7 ARG CG . 52753 1 67 . 1 . 1 7 7 ARG CD C 13 43.500 0.2 . 1 . . . . . 7 ARG CD . 52753 1 68 . 1 . 1 7 7 ARG N N 15 122.545 0.2 . 1 . . . . . 7 ARG N . 52753 1 69 . 1 . 1 8 8 ILE H H 1 8.215 0.02 . 1 . . . . . 8 ILE H . 52753 1 70 . 1 . 1 8 8 ILE HA H 1 4.143 0.02 . 1 . . . . . 8 ILE HA . 52753 1 71 . 1 . 1 8 8 ILE HB H 1 1.817 0.02 . 1 . . . . . 8 ILE HB . 52753 1 72 . 1 . 1 8 8 ILE HG12 H 1 1.435 0.02 . 2 . . . . . 8 ILE HG12 . 52753 1 73 . 1 . 1 8 8 ILE HG13 H 1 1.160 0.02 . 2 . . . . . 8 ILE HG13 . 52753 1 74 . 1 . 1 8 8 ILE HG21 H 1 0.858 0.02 . 1 . . . . . 8 ILE HG2 . 52753 1 75 . 1 . 1 8 8 ILE HG22 H 1 0.858 0.02 . 1 . . . . . 8 ILE HG2 . 52753 1 76 . 1 . 1 8 8 ILE HG23 H 1 0.858 0.02 . 1 . . . . . 8 ILE HG2 . 52753 1 77 . 1 . 1 8 8 ILE HD11 H 1 0.827 0.02 . 1 . . . . . 8 ILE HD1 . 52753 1 78 . 1 . 1 8 8 ILE HD12 H 1 0.827 0.02 . 1 . . . . . 8 ILE HD1 . 52753 1 79 . 1 . 1 8 8 ILE HD13 H 1 0.827 0.02 . 1 . . . . . 8 ILE HD1 . 52753 1 80 . 1 . 1 8 8 ILE C C 13 175.848 0.2 . 1 . . . . . 8 ILE C . 52753 1 81 . 1 . 1 8 8 ILE CA C 13 60.882 0.2 . 1 . . . . . 8 ILE CA . 52753 1 82 . 1 . 1 8 8 ILE CB C 13 38.670 0.2 . 1 . . . . . 8 ILE CB . 52753 1 83 . 1 . 1 8 8 ILE CG1 C 13 27.300 0.2 . 1 . . . . . 8 ILE CG1 . 52753 1 84 . 1 . 1 8 8 ILE CG2 C 13 17.760 0.2 . 1 . . . . . 8 ILE CG2 . 52753 1 85 . 1 . 1 8 8 ILE CD1 C 13 12.800 0.2 . 1 . . . . . 8 ILE CD1 . 52753 1 86 . 1 . 1 8 8 ILE N N 15 122.635 0.2 . 1 . . . . . 8 ILE N . 52753 1 87 . 1 . 1 9 9 ARG H H 1 8.407 0.02 . 1 . . . . . 9 ARG H . 52753 1 88 . 1 . 1 9 9 ARG HA H 1 4.613 0.02 . 1 . . . . . 9 ARG HA . 52753 1 89 . 1 . 1 9 9 ARG HB2 H 1 1.710 0.02 . 2 . . . . . 9 ARG HB2 . 52753 1 90 . 1 . 1 9 9 ARG HB3 H 1 1.820 0.02 . 2 . . . . . 9 ARG HB3 . 52753 1 91 . 1 . 1 9 9 ARG HG2 H 1 1.640 0.02 . 1 . . . . . 9 ARG QG . 52753 1 92 . 1 . 1 9 9 ARG HG3 H 1 1.640 0.02 . 1 . . . . . 9 ARG QG . 52753 1 93 . 1 . 1 9 9 ARG HD2 H 1 3.160 0.02 . 1 . . . . . 9 ARG QD . 52753 1 94 . 1 . 1 9 9 ARG HD3 H 1 3.160 0.02 . 1 . . . . . 9 ARG QD . 52753 1 95 . 1 . 1 9 9 ARG CA C 13 53.679 0.2 . 1 . . . . . 9 ARG CA . 52753 1 96 . 1 . 1 9 9 ARG CB C 13 30.200 0.2 . 1 . . . . . 9 ARG CB . 52753 1 97 . 1 . 1 9 9 ARG CG C 13 27.100 0.2 . 1 . . . . . 9 ARG CG . 52753 1 98 . 1 . 1 9 9 ARG CD C 13 43.500 0.2 . 1 . . . . . 9 ARG CD . 52753 1 99 . 1 . 1 9 9 ARG N N 15 126.642 0.2 . 1 . . . . . 9 ARG N . 52753 1 100 . 1 . 1 10 10 PRO HA H 1 4.379 0.02 . 1 . . . . . 10 PRO HA . 52753 1 101 . 1 . 1 10 10 PRO HB2 H 1 2.271 0.02 . 2 . . . . . 10 PRO HB2 . 52753 1 102 . 1 . 1 10 10 PRO HB3 H 1 1.841 0.02 . 2 . . . . . 10 PRO HB3 . 52753 1 103 . 1 . 1 10 10 PRO HG2 H 1 1.984 0.02 . 2 . . . . . 10 PRO HG2 . 52753 1 104 . 1 . 1 10 10 PRO HD2 H 1 3.787 0.02 . 2 . . . . . 10 PRO HD2 . 52753 1 105 . 1 . 1 10 10 PRO HD3 H 1 3.622 0.02 . 2 . . . . . 10 PRO HD3 . 52753 1 106 . 1 . 1 10 10 PRO C C 13 176.452 0.2 . 1 . . . . . 10 PRO C . 52753 1 107 . 1 . 1 10 10 PRO CA C 13 63.035 0.2 . 1 . . . . . 10 PRO CA . 52753 1 108 . 1 . 1 10 10 PRO CB C 13 32.317 0.2 . 1 . . . . . 10 PRO CB . 52753 1 109 . 1 . 1 10 10 PRO CG C 13 27.378 0.2 . 1 . . . . . 10 PRO CG . 52753 1 110 . 1 . 1 10 10 PRO CD C 13 50.750 0.2 . 1 . . . . . 10 PRO CD . 52753 1 111 . 1 . 1 11 11 LYS H H 1 8.367 0.02 . 1 . . . . . 11 LYS H . 52753 1 112 . 1 . 1 11 11 LYS HA H 1 4.215 0.02 . 1 . . . . . 11 LYS HA . 52753 1 113 . 1 . 1 11 11 LYS HB2 H 1 1.761 0.02 . 2 . . . . . 11 LYS HB2 . 52753 1 114 . 1 . 1 11 11 LYS HB3 H 1 1.677 0.02 . 2 . . . . . 11 LYS HB3 . 52753 1 115 . 1 . 1 11 11 LYS HG2 H 1 1.414 0.02 . 2 . . . . . 11 LYS HG2 . 52753 1 116 . 1 . 1 11 11 LYS HG3 H 1 1.356 0.02 . 2 . . . . . 11 LYS HG3 . 52753 1 117 . 1 . 1 11 11 LYS HD2 H 1 1.640 0.02 . 2 . . . . . 11 LYS HD2 . 52753 1 118 . 1 . 1 11 11 LYS HD3 H 1 1.600 0.02 . 2 . . . . . 11 LYS HD3 . 52753 1 119 . 1 . 1 11 11 LYS HE2 H 1 2.920 0.02 . 2 . . . . . 11 LYS HE2 . 52753 1 120 . 1 . 1 11 11 LYS HE3 H 1 2.950 0.02 . 2 . . . . . 11 LYS HE3 . 52753 1 121 . 1 . 1 11 11 LYS C C 13 176.313 0.2 . 1 . . . . . 11 LYS C . 52753 1 122 . 1 . 1 11 11 LYS CA C 13 56.420 0.2 . 1 . . . . . 11 LYS CA . 52753 1 123 . 1 . 1 11 11 LYS CB C 13 33.000 0.2 . 1 . . . . . 11 LYS CB . 52753 1 124 . 1 . 1 11 11 LYS CG C 13 24.830 0.2 . 1 . . . . . 11 LYS CG . 52753 1 125 . 1 . 1 11 11 LYS CD C 13 29.200 0.2 . 1 . . . . . 11 LYS CD . 52753 1 126 . 1 . 1 11 11 LYS CE C 13 42.100 0.2 . 1 . . . . . 11 LYS CE . 52753 1 127 . 1 . 1 11 11 LYS N N 15 121.631 0.2 . 1 . . . . . 11 LYS N . 52753 1 128 . 1 . 1 12 12 LEU H H 1 8.244 0.02 . 1 . . . . . 12 LEU H . 52753 1 129 . 1 . 1 12 12 LEU HA H 1 4.279 0.02 . 1 . . . . . 12 LEU HA . 52753 1 130 . 1 . 1 12 12 LEU HB2 H 1 1.522 0.02 . 2 . . . . . 12 LEU HB2 . 52753 1 131 . 1 . 1 12 12 LEU HB3 H 1 1.366 0.02 . 2 . . . . . 12 LEU HB3 . 52753 1 132 . 1 . 1 12 12 LEU HG H 1 1.500 0.02 . 1 . . . . . 12 LEU HG . 52753 1 133 . 1 . 1 12 12 LEU HD11 H 1 0.830 0.02 . 1 . . . . . 12 LEU HD1 . 52753 1 134 . 1 . 1 12 12 LEU HD12 H 1 0.830 0.02 . 1 . . . . . 12 LEU HD1 . 52753 1 135 . 1 . 1 12 12 LEU HD13 H 1 0.830 0.02 . 1 . . . . . 12 LEU HD1 . 52753 1 136 . 1 . 1 12 12 LEU HD21 H 1 0.889 0.02 . 1 . . . . . 12 LEU HD2 . 52753 1 137 . 1 . 1 12 12 LEU HD22 H 1 0.889 0.02 . 1 . . . . . 12 LEU HD2 . 52753 1 138 . 1 . 1 12 12 LEU HD23 H 1 0.889 0.02 . 1 . . . . . 12 LEU HD2 . 52753 1 139 . 1 . 1 12 12 LEU C C 13 176.940 0.2 . 1 . . . . . 12 LEU C . 52753 1 140 . 1 . 1 12 12 LEU CA C 13 55.049 0.2 . 1 . . . . . 12 LEU CA . 52753 1 141 . 1 . 1 12 12 LEU CB C 13 42.430 0.2 . 1 . . . . . 12 LEU CB . 52753 1 142 . 1 . 1 12 12 LEU CG C 13 27.000 0.2 . 1 . . . . . 12 LEU CG . 52753 1 143 . 1 . 1 12 12 LEU CD1 C 13 23.620 0.2 . 1 . . . . . 12 LEU CD1 . 52753 1 144 . 1 . 1 12 12 LEU CD2 C 13 24.910 0.2 . 1 . . . . . 12 LEU CD2 . 52753 1 145 . 1 . 1 12 12 LEU N N 15 123.780 0.2 . 1 . . . . . 12 LEU N . 52753 1 146 . 1 . 1 13 13 LYS H H 1 8.172 0.02 . 1 . . . . . 13 LYS H . 52753 1 147 . 1 . 1 13 13 LYS HA H 1 4.215 0.02 . 1 . . . . . 13 LYS HA . 52753 1 148 . 1 . 1 13 13 LYS HB2 H 1 1.640 0.02 . 2 . . . . . 13 LYS HB2 . 52753 1 149 . 1 . 1 13 13 LYS HB3 H 1 1.603 0.02 . 2 . . . . . 13 LYS HB3 . 52753 1 150 . 1 . 1 13 13 LYS HG2 H 1 1.220 0.02 . 2 . . . . . 13 LYS HG2 . 52753 1 151 . 1 . 1 13 13 LYS HG3 H 1 1.280 0.02 . 2 . . . . . 13 LYS HG3 . 52753 1 152 . 1 . 1 13 13 LYS HD2 H 1 1.640 0.02 . 2 . . . . . 13 LYS HD2 . 52753 1 153 . 1 . 1 13 13 LYS HD3 H 1 1.600 0.02 . 2 . . . . . 13 LYS HD3 . 52753 1 154 . 1 . 1 13 13 LYS HE2 H 1 2.920 0.02 . 2 . . . . . 13 LYS HE2 . 52753 1 155 . 1 . 1 13 13 LYS HE3 H 1 2.950 0.02 . 2 . . . . . 13 LYS HE3 . 52753 1 156 . 1 . 1 13 13 LYS C C 13 176.003 0.2 . 1 . . . . . 13 LYS C . 52753 1 157 . 1 . 1 13 13 LYS CA C 13 56.420 0.2 . 1 . . . . . 13 LYS CA . 52753 1 158 . 1 . 1 13 13 LYS CB C 13 33.100 0.2 . 1 . . . . . 13 LYS CB . 52753 1 159 . 1 . 1 13 13 LYS CG C 13 24.590 0.2 . 1 . . . . . 13 LYS CG . 52753 1 160 . 1 . 1 13 13 LYS CD C 13 29.200 0.2 . 1 . . . . . 13 LYS CD . 52753 1 161 . 1 . 1 13 13 LYS CE C 13 42.100 0.2 . 1 . . . . . 13 LYS CE . 52753 1 162 . 1 . 1 13 13 LYS N N 15 121.479 0.2 . 1 . . . . . 13 LYS N . 52753 1 163 . 1 . 1 14 14 TRP H H 1 8.069 0.02 . 1 . . . . . 14 TRP H . 52753 1 164 . 1 . 1 14 14 TRP HA H 1 4.679 0.02 . 1 . . . . . 14 TRP HA . 52753 1 165 . 1 . 1 14 14 TRP HB2 H 1 3.204 0.02 . 2 . . . . . 14 TRP HB2 . 52753 1 166 . 1 . 1 14 14 TRP HB3 H 1 3.313 0.02 . 2 . . . . . 14 TRP HB3 . 52753 1 167 . 1 . 1 14 14 TRP HE1 H 1 10.151 0.02 . 1 . . . . . 14 TRP HE1 . 52753 1 168 . 1 . 1 14 14 TRP C C 13 175.546 0.2 . 1 . . . . . 14 TRP C . 52753 1 169 . 1 . 1 14 14 TRP CA C 13 57.002 0.2 . 1 . . . . . 14 TRP CA . 52753 1 170 . 1 . 1 14 14 TRP CB C 13 29.602 0.2 . 1 . . . . . 14 TRP CB . 52753 1 171 . 1 . 1 14 14 TRP N N 15 121.491 0.2 . 1 . . . . . 14 TRP N . 52753 1 172 . 1 . 1 14 14 TRP NE1 N 15 129.440 0.2 . 1 . . . . . 14 TRP NE1 . 52753 1 173 . 1 . 1 15 15 ASP H H 1 8.145 0.02 . 1 . . . . . 15 ASP H . 52753 1 174 . 1 . 1 15 15 ASP HA H 1 4.547 0.02 . 1 . . . . . 15 ASP HA . 52753 1 175 . 1 . 1 15 15 ASP HB2 H 1 2.509 0.02 . 1 . . . . . 15 ASP QB . 52753 1 176 . 1 . 1 15 15 ASP HB3 H 1 2.509 0.02 . 1 . . . . . 15 ASP QB . 52753 1 177 . 1 . 1 15 15 ASP C C 13 175.546 0.2 . 1 . . . . . 15 ASP C . 52753 1 178 . 1 . 1 15 15 ASP CA C 13 54.194 0.2 . 1 . . . . . 15 ASP CA . 52753 1 179 . 1 . 1 15 15 ASP CB C 13 41.118 0.2 . 1 . . . . . 15 ASP CB . 52753 1 180 . 1 . 1 15 15 ASP N N 15 121.390 0.2 . 1 . . . . . 15 ASP N . 52753 1 181 . 1 . 1 16 16 ASN H H 1 8.194 0.02 . 1 . . . . . 16 ASN H . 52753 1 182 . 1 . 1 16 16 ASN HA H 1 4.613 0.02 . 1 . . . . . 16 ASN HA . 52753 1 183 . 1 . 1 16 16 ASN HB2 H 1 2.683 0.02 . 2 . . . . . 16 ASN HB2 . 52753 1 184 . 1 . 1 16 16 ASN HB3 H 1 2.789 0.02 . 2 . . . . . 16 ASN HB3 . 52753 1 185 . 1 . 1 16 16 ASN HD21 H 1 7.570 0.02 . 2 . . . . . 16 ASN HD21 . 52753 1 186 . 1 . 1 16 16 ASN HD22 H 1 6.885 0.02 . 2 . . . . . 16 ASN HD22 . 52753 1 187 . 1 . 1 16 16 ASN C C 13 174.151 0.2 . 1 . . . . . 16 ASN C . 52753 1 188 . 1 . 1 16 16 ASN CA C 13 53.328 0.2 . 1 . . . . . 16 ASN CA . 52753 1 189 . 1 . 1 16 16 ASN CB C 13 38.960 0.2 . 1 . . . . . 16 ASN CB . 52753 1 190 . 1 . 1 16 16 ASN CG C 13 177.584 0.2 . 1 . . . . . 16 ASN CG . 52753 1 191 . 1 . 1 16 16 ASN N N 15 118.518 0.2 . 1 . . . . . 16 ASN N . 52753 1 192 . 1 . 1 16 16 ASN ND2 N 15 112.814 0.2 . 1 . . . . . 16 ASN ND2 . 52753 1 193 . 1 . 1 17 17 GLN H H 1 7.885 0.02 . 1 . . . . . 17 GLN H . 52753 1 194 . 1 . 1 17 17 GLN HA H 1 4.117 0.02 . 1 . . . . . 17 GLN HA . 52753 1 195 . 1 . 1 17 17 GLN HB2 H 1 2.091 0.02 . 2 . . . . . 17 GLN HB2 . 52753 1 196 . 1 . 1 17 17 GLN HB3 H 1 1.898 0.02 . 2 . . . . . 17 GLN HB3 . 52753 1 197 . 1 . 1 17 17 GLN HG2 H 1 2.240 0.02 . 2 . . . . . 17 GLN QG . 52753 1 198 . 1 . 1 17 17 GLN HG3 H 1 2.240 0.02 . 2 . . . . . 17 GLN QG . 52753 1 199 . 1 . 1 17 17 GLN HE21 H 1 7.542 0.02 . 2 . . . . . 17 GLN HE21 . 52753 1 200 . 1 . 1 17 17 GLN HE22 H 1 6.766 0.02 . 2 . . . . . 17 GLN HE22 . 52753 1 201 . 1 . 1 17 17 GLN CA C 13 57.625 0.2 . 1 . . . . . 17 GLN CA . 52753 1 202 . 1 . 1 17 17 GLN CB C 13 30.464 0.2 . 1 . . . . . 17 GLN CB . 52753 1 203 . 1 . 1 17 17 GLN CG C 13 34.353 0.2 . 1 . . . . . 17 GLN CG . 52753 1 204 . 1 . 1 17 17 GLN CD C 13 181.190 0.2 . 1 . . . . . 17 GLN CD . 52753 1 205 . 1 . 1 17 17 GLN N N 15 124.771 0.2 . 1 . . . . . 17 GLN N . 52753 1 206 . 1 . 1 17 17 GLN NE2 N 15 112.559 0.2 . 1 . . . . . 17 GLN NE2 . 52753 1 stop_ save_