data_51901 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51901 _Entry.Title ; Tst2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-04-09 _Entry.Accession_date 2023-04-09 _Entry.Last_release_date 2023-04-10 _Entry.Original_release_date 2023-04-10 _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 'Assigned Chemical Shifts of a novel peptide toxin identified from the Australian sea anemone Telmatactis stephensoni.' _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 Khaled Elnahriry . A. . 0000-0002-4378-1228 51901 2 Dorothy Wai . C.C. . 0000-0002-3871-9980 51901 3 Raymond Norton . S. . 0000-0001-8893-0584 51901 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51901 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 247 51901 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2023-10-05 2023-04-09 update BMRB 'update entry citation' 51901 1 . . 2023-05-10 2023-04-09 original author 'original release' 51901 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51901 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 37640250 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Structural and functional characterisation of Tst2, a novel TRPV1 inhibitory peptide from the Australian sea anemone Telmatactis stephensoni ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta Proteins Proteom.' _Citation.Journal_name_full 'Biochimica et biophysica acta. Proteins and proteomics' _Citation.Journal_volume 1872 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-1454 _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 140952 _Citation.Page_last 140952 _Citation.Year 2023 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Khaled Elnahriry K. A. . . 51901 1 2 Dorothy Wai . . . . 51901 1 3 Lauren Ashwood L. M. . . 51901 1 4 'Muhammad Umair' Naseem M. U. . . 51901 1 5 Tibor Szanto T. G. . . 51901 1 6 Shaodong Guo S. . . . 51901 1 7 Gyorgy Panyi G. . . . 51901 1 8 Peter Prentis P. J. . . 51901 1 9 Raymond Norton R. S. . . 51901 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Disulfide-rich peptides' 51901 1 'ICK scaffold' 51901 1 'NMR spectroscopy' 51901 1 'Recombinant expression' 51901 1 'Sea anemone' 51901 1 'TRPV1 channel' 51901 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51901 _Assembly.ID 1 _Assembly.Name Tst2 _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 Tst2 1 $entity_1 . . yes native no no . . . 51901 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51901 _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 ; GCKGQDAPCSKSKDCCGEAS MCSKGADGKKTCMIDKLWG ; _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 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4022.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'TRPV1 inhibitory peptide' 51901 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 . GLY . 51901 1 2 . CYS . 51901 1 3 . LYS . 51901 1 4 . GLY . 51901 1 5 . GLN . 51901 1 6 . ASP . 51901 1 7 . ALA . 51901 1 8 . PRO . 51901 1 9 . CYS . 51901 1 10 . SER . 51901 1 11 . LYS . 51901 1 12 . SER . 51901 1 13 . LYS . 51901 1 14 . ASP . 51901 1 15 . CYS . 51901 1 16 . CYS . 51901 1 17 . GLY . 51901 1 18 . GLU . 51901 1 19 . ALA . 51901 1 20 . SER . 51901 1 21 . MET . 51901 1 22 . CYS . 51901 1 23 . SER . 51901 1 24 . LYS . 51901 1 25 . GLY . 51901 1 26 . ALA . 51901 1 27 . ASP . 51901 1 28 . GLY . 51901 1 29 . LYS . 51901 1 30 . LYS . 51901 1 31 . THR . 51901 1 32 . CYS . 51901 1 33 . MET . 51901 1 34 . ILE . 51901 1 35 . ASP . 51901 1 36 . LYS . 51901 1 37 . LEU . 51901 1 38 . TRP . 51901 1 39 . GLY . 51901 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 51901 1 . CYS 2 2 51901 1 . LYS 3 3 51901 1 . GLY 4 4 51901 1 . GLN 5 5 51901 1 . ASP 6 6 51901 1 . ALA 7 7 51901 1 . PRO 8 8 51901 1 . CYS 9 9 51901 1 . SER 10 10 51901 1 . LYS 11 11 51901 1 . SER 12 12 51901 1 . LYS 13 13 51901 1 . ASP 14 14 51901 1 . CYS 15 15 51901 1 . CYS 16 16 51901 1 . GLY 17 17 51901 1 . GLU 18 18 51901 1 . ALA 19 19 51901 1 . SER 20 20 51901 1 . MET 21 21 51901 1 . CYS 22 22 51901 1 . SER 23 23 51901 1 . LYS 24 24 51901 1 . GLY 25 25 51901 1 . ALA 26 26 51901 1 . ASP 27 27 51901 1 . GLY 28 28 51901 1 . LYS 29 29 51901 1 . LYS 30 30 51901 1 . THR 31 31 51901 1 . CYS 32 32 51901 1 . MET 33 33 51901 1 . ILE 34 34 51901 1 . ASP 35 35 51901 1 . LYS 36 36 51901 1 . LEU 37 37 51901 1 . TRP 38 38 51901 1 . GLY 39 39 51901 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 51901 _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 . 2835637 organism . 'Telmatactis stephensoni' 'Telmatactis stephensoni' . . Eukaryota Metazoa Telmatactis stephensoni . . . . . . . . . . . . . 51901 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 51901 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET21a . . . 51901 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51901 _Sample.ID 1 _Sample.Name Tst2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Tst2 '[U-13C; U-15N]' . . 1 $entity_1 . . 550 . . uM . . . . 51901 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 51901 _Sample_condition_list.ID 1 _Sample_condition_list.Name Set1 _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' 0.55 . mM 51901 1 pH 4.7 . pH 51901 1 pressure 1 . atm 51901 1 temperature 293 . K 51901 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51901 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51901 1 processing . 51901 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51901 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version 3.134 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51901 2 'data analysis' . 51901 2 'peak picking' . 51901 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51901 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 51901 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51901 _Software.ID 4 _Software.Type . _Software.Name CYANA _Software.Version 3.98.13 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 51901 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 51901 _Software.ID 5 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 2.48 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 51901 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 51901 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 600 MHz spectrometer' _NMR_spectrometer.Details . _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 51901 _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-1H NOESY' no no . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51901 1 2 '3D 15N-separated NOESY' no yes . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51901 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 51901 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1,4-dioxane _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 dioxane protons . . . . ppm 3.75 internal direct 1 . . . . . 51901 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 51901 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name Tst2_NMR-STAR _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-1H NOESY' . . . 51901 1 2 '3D 15N-separated NOESY' . . . 51901 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 . . 51901 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 GLY HA2 H 1 3.853 0.001 . . . . . . . 1 G HA . 51901 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.853 0.001 . . . . . . . 1 G HA . 51901 1 3 . 1 . 1 2 2 CYS H H 1 8.616 0.002 . . . . . . . 2 C H . 51901 1 4 . 1 . 1 2 2 CYS HA H 1 4.780 0.005 . . . . . . . 2 C HA . 51901 1 5 . 1 . 1 2 2 CYS HB2 H 1 3.125 0.005 . . . . . . . 2 C HB2 . 51901 1 6 . 1 . 1 2 2 CYS HB3 H 1 2.973 0.005 . . . . . . . 2 C HB3 . 51901 1 7 . 1 . 1 3 3 LYS H H 1 9.058 0.004 . . . . . . . 3 K H . 51901 1 8 . 1 . 1 3 3 LYS HA H 1 4.451 0.006 . . . . . . . 3 K HA . 51901 1 9 . 1 . 1 3 3 LYS HB2 H 1 1.899 0.005 . . . . . . . 3 K HB2 . 51901 1 10 . 1 . 1 3 3 LYS HB3 H 1 1.802 0.007 . . . . . . . 3 K HB3 . 51901 1 11 . 1 . 1 3 3 LYS HG2 H 1 1.579 0.017 . . . . . . . 3 K HG2 . 51901 1 12 . 1 . 1 3 3 LYS HG3 H 1 1.475 0.013 . . . . . . . 3 K HG3 . 51901 1 13 . 1 . 1 3 3 LYS HD2 H 1 1.682 0.023 . . . . . . . 3 K HD . 51901 1 14 . 1 . 1 3 3 LYS HD3 H 1 1.682 0.023 . . . . . . . 3 K HD . 51901 1 15 . 1 . 1 3 3 LYS HE2 H 1 2.999 0.005 . . . . . . . 3 K HE . 51901 1 16 . 1 . 1 3 3 LYS HE3 H 1 2.999 0.005 . . . . . . . 3 K HE . 51901 1 17 . 1 . 1 4 4 GLY H H 1 8.398 0.006 . . . . . . . 4 G H . 51901 1 18 . 1 . 1 4 4 GLY HA2 H 1 4.152 0.003 . . . . . . . 4 G HA2 . 51901 1 19 . 1 . 1 4 4 GLY HA3 H 1 3.618 0.006 . . . . . . . 4 G HA3 . 51901 1 20 . 1 . 1 5 5 GLN H H 1 8.192 0.001 . . . . . . . 5 Q H . 51901 1 21 . 1 . 1 5 5 GLN HA H 1 3.653 0.007 . . . . . . . 5 Q HA . 51901 1 22 . 1 . 1 5 5 GLN HB2 H 1 2.079 0.005 . . . . . . . 5 Q HB2 . 51901 1 23 . 1 . 1 5 5 GLN HB3 H 1 1.771 0.004 . . . . . . . 5 Q HB3 . 51901 1 24 . 1 . 1 5 5 GLN HG2 H 1 2.418 0.010 . . . . . . . 5 Q HG2 . 51901 1 25 . 1 . 1 5 5 GLN HG3 H 1 2.231 0.007 . . . . . . . 5 Q HG3 . 51901 1 26 . 1 . 1 5 5 GLN HE21 H 1 7.789 0.016 . . . . . . . 5 Q HE21 . 51901 1 27 . 1 . 1 5 5 GLN HE22 H 1 6.990 0.002 . . . . . . . 5 Q HE22 . 51901 1 28 . 1 . 1 6 6 ASP H H 1 9.296 0.002 . . . . . . . 6 D H . 51901 1 29 . 1 . 1 6 6 ASP HA H 1 4.176 0.006 . . . . . . . 6 D HA . 51901 1 30 . 1 . 1 6 6 ASP HB2 H 1 3.226 0.013 . . . . . . . 6 D HB2 . 51901 1 31 . 1 . 1 6 6 ASP HB3 H 1 2.981 0.008 . . . . . . . 6 D HB3 . 51901 1 32 . 1 . 1 7 7 ALA H H 1 8.013 0.002 . . . . . . . 7 A H . 51901 1 33 . 1 . 1 7 7 ALA HA H 1 4.584 0.004 . . . . . . . 7 A HA . 51901 1 34 . 1 . 1 7 7 ALA HB1 H 1 1.367 0.004 . . . . . . . 7 A HB . 51901 1 35 . 1 . 1 7 7 ALA HB2 H 1 1.367 0.004 . . . . . . . 7 A HB . 51901 1 36 . 1 . 1 7 7 ALA HB3 H 1 1.367 0.004 . . . . . . . 7 A HB . 51901 1 37 . 1 . 1 8 8 PRO HA H 1 4.801 0.016 . . . . . . . 8 P HA . 51901 1 38 . 1 . 1 8 8 PRO HB2 H 1 2.383 0.009 . . . . . . . 8 P HB2 . 51901 1 39 . 1 . 1 8 8 PRO HB3 H 1 1.795 0.004 . . . . . . . 8 P HB3 . 51901 1 40 . 1 . 1 8 8 PRO HG2 H 1 2.059 0.009 . . . . . . . 8 P HG2 . 51901 1 41 . 1 . 1 8 8 PRO HG3 H 1 1.959 0.004 . . . . . . . 8 P HG3 . 51901 1 42 . 1 . 1 8 8 PRO HD2 H 1 3.912 0.002 . . . . . . . 8 P HD2 . 51901 1 43 . 1 . 1 8 8 PRO HD3 H 1 3.581 0.002 . . . . . . . 8 P HD3 . 51901 1 44 . 1 . 1 9 9 CYS H H 1 7.668 0.003 . . . . . . . 9 C H . 51901 1 45 . 1 . 1 9 9 CYS HA H 1 4.846 0.011 . . . . . . . 9 C HA . 51901 1 46 . 1 . 1 9 9 CYS HB2 H 1 3.220 0.007 . . . . . . . 9 C HB2 . 51901 1 47 . 1 . 1 9 9 CYS HB3 H 1 3.125 0.008 . . . . . . . 9 C HB3 . 51901 1 48 . 1 . 1 10 10 SER H H 1 9.124 0.005 . . . . . . . 10 S H . 51901 1 49 . 1 . 1 10 10 SER HA H 1 4.544 0.003 . . . . . . . 10 S HA . 51901 1 50 . 1 . 1 10 10 SER HB2 H 1 3.830 0.003 . . . . . . . 10 S HB . 51901 1 51 . 1 . 1 10 10 SER HB3 H 1 3.830 0.003 . . . . . . . 10 S HB . 51901 1 52 . 1 . 1 11 11 LYS H H 1 8.010 0.004 . . . . . . . 11 K H . 51901 1 53 . 1 . 1 11 11 LYS HA H 1 4.748 0.009 . . . . . . . 11 K HA . 51901 1 54 . 1 . 1 11 11 LYS HB2 H 1 1.964 0.005 . . . . . . . 11 K HB2 . 51901 1 55 . 1 . 1 11 11 LYS HB3 H 1 1.802 0.005 . . . . . . . 11 K HB3 . 51901 1 56 . 1 . 1 11 11 LYS HG2 H 1 1.423 0.008 . . . . . . . 11 K HG2 . 51901 1 57 . 1 . 1 11 11 LYS HG3 H 1 1.147 0.008 . . . . . . . 11 K HG3 . 51901 1 58 . 1 . 1 11 11 LYS HD2 H 1 1.627 0.008 . . . . . . . 11 K HD . 51901 1 59 . 1 . 1 11 11 LYS HD3 H 1 1.627 0.008 . . . . . . . 11 K HD . 51901 1 60 . 1 . 1 11 11 LYS HE2 H 1 2.949 0.004 . . . . . . . 11 K HE2 . 51901 1 61 . 1 . 1 11 11 LYS HE3 H 1 2.858 0.009 . . . . . . . 11 K HE3 . 51901 1 62 . 1 . 1 11 11 LYS HZ1 H 1 7.589 0.001 . . . . . . . 11 K HZ . 51901 1 63 . 1 . 1 11 11 LYS HZ2 H 1 7.589 0.001 . . . . . . . 11 K HZ . 51901 1 64 . 1 . 1 11 11 LYS HZ3 H 1 7.589 0.001 . . . . . . . 11 K HZ . 51901 1 65 . 1 . 1 12 12 SER H H 1 9.272 0.002 . . . . . . . 12 S H . 51901 1 66 . 1 . 1 12 12 SER HA H 1 4.853 0.001 . . . . . . . 12 S HA . 51901 1 67 . 1 . 1 12 12 SER HB2 H 1 4.035 0.005 . . . . . . . 12 S HB2 . 51901 1 68 . 1 . 1 12 12 SER HB3 H 1 3.929 0.003 . . . . . . . 12 S HB3 . 51901 1 69 . 1 . 1 13 13 LYS H H 1 8.183 0.002 . . . . . . . 13 K H . 51901 1 70 . 1 . 1 13 13 LYS HA H 1 4.145 0.004 . . . . . . . 13 K HA . 51901 1 71 . 1 . 1 13 13 LYS HB2 H 1 1.779 0.022 . . . . . . . 13 K HB . 51901 1 72 . 1 . 1 13 13 LYS HB3 H 1 1.779 0.022 . . . . . . . 13 K HB . 51901 1 73 . 1 . 1 13 13 LYS HG2 H 1 1.455 0.004 . . . . . . . 13 K HG . 51901 1 74 . 1 . 1 13 13 LYS HG3 H 1 1.455 0.004 . . . . . . . 13 K HG . 51901 1 75 . 1 . 1 13 13 LYS HD2 H 1 1.651 0.007 . . . . . . . 13 K HD . 51901 1 76 . 1 . 1 13 13 LYS HD3 H 1 1.651 0.007 . . . . . . . 13 K HD . 51901 1 77 . 1 . 1 13 13 LYS HE2 H 1 2.952 0.004 . . . . . . . 13 K HE . 51901 1 78 . 1 . 1 13 13 LYS HE3 H 1 2.952 0.004 . . . . . . . 13 K HE . 51901 1 79 . 1 . 1 13 13 LYS HZ1 H 1 7.561 0.000 . . . . . . . 13 K HZ . 51901 1 80 . 1 . 1 13 13 LYS HZ2 H 1 7.561 0.000 . . . . . . . 13 K HZ . 51901 1 81 . 1 . 1 13 13 LYS HZ3 H 1 7.561 0.000 . . . . . . . 13 K HZ . 51901 1 82 . 1 . 1 14 14 ASP H H 1 7.817 0.005 . . . . . . . 14 D H . 51901 1 83 . 1 . 1 14 14 ASP HA H 1 4.358 0.004 . . . . . . . 14 D HA . 51901 1 84 . 1 . 1 14 14 ASP HB2 H 1 3.004 0.005 . . . . . . . 14 D HB2 . 51901 1 85 . 1 . 1 14 14 ASP HB3 H 1 2.730 0.004 . . . . . . . 14 D HB3 . 51901 1 86 . 1 . 1 15 15 CYS H H 1 7.858 0.003 . . . . . . . 15 C H . 51901 1 87 . 1 . 1 15 15 CYS HA H 1 5.055 0.003 . . . . . . . 15 C HA . 51901 1 88 . 1 . 1 15 15 CYS HB2 H 1 2.937 0.009 . . . . . . . 15 C HB2 . 51901 1 89 . 1 . 1 15 15 CYS HB3 H 1 2.805 0.010 . . . . . . . 15 C HB3 . 51901 1 90 . 1 . 1 16 16 CYS H H 1 9.474 0.001 . . . . . . . 16 C H . 51901 1 91 . 1 . 1 16 16 CYS HA H 1 4.418 0.004 . . . . . . . 16 C HA . 51901 1 92 . 1 . 1 16 16 CYS HB2 H 1 2.997 0.006 . . . . . . . 16 C HB2 . 51901 1 93 . 1 . 1 16 16 CYS HB3 H 1 2.465 0.005 . . . . . . . 16 C HB3 . 51901 1 94 . 1 . 1 17 17 GLY H H 1 8.559 0.004 . . . . . . . 17 G H . 51901 1 95 . 1 . 1 17 17 GLY HA2 H 1 4.239 0.007 . . . . . . . 17 G HA2 . 51901 1 96 . 1 . 1 17 17 GLY HA3 H 1 3.596 0.002 . . . . . . . 17 G HA3 . 51901 1 97 . 1 . 1 18 18 GLU H H 1 8.634 0.003 . . . . . . . 18 E H . 51901 1 98 . 1 . 1 18 18 GLU HA H 1 4.093 0.004 . . . . . . . 18 E HA . 51901 1 99 . 1 . 1 18 18 GLU HB2 H 1 1.995 0.004 . . . . . . . 18 E HB2 . 51901 1 100 . 1 . 1 18 18 GLU HB3 H 1 1.931 0.006 . . . . . . . 18 E HB3 . 51901 1 101 . 1 . 1 18 18 GLU HG2 H 1 2.289 0.003 . . . . . . . 18 E HG . 51901 1 102 . 1 . 1 18 18 GLU HG3 H 1 2.289 0.003 . . . . . . . 18 E HG . 51901 1 103 . 1 . 1 19 19 ALA H H 1 8.596 0.003 . . . . . . . 19 A H . 51901 1 104 . 1 . 1 19 19 ALA HA H 1 4.461 0.004 . . . . . . . 19 A HA . 51901 1 105 . 1 . 1 19 19 ALA HB1 H 1 1.260 0.005 . . . . . . . 19 A HB . 51901 1 106 . 1 . 1 19 19 ALA HB2 H 1 1.260 0.005 . . . . . . . 19 A HB . 51901 1 107 . 1 . 1 19 19 ALA HB3 H 1 1.260 0.005 . . . . . . . 19 A HB . 51901 1 108 . 1 . 1 20 20 SER H H 1 7.258 0.006 . . . . . . . 20 S H . 51901 1 109 . 1 . 1 20 20 SER HA H 1 4.583 0.003 . . . . . . . 20 S HA . 51901 1 110 . 1 . 1 20 20 SER HB2 H 1 3.695 0.013 . . . . . . . 20 S HB2 . 51901 1 111 . 1 . 1 20 20 SER HB3 H 1 3.532 0.011 . . . . . . . 20 S HB3 . 51901 1 112 . 1 . 1 21 21 MET H H 1 8.426 0.005 . . . . . . . 21 M H . 51901 1 113 . 1 . 1 21 21 MET HA H 1 4.774 0.006 . . . . . . . 21 M HA . 51901 1 114 . 1 . 1 21 21 MET HB2 H 1 1.887 0.008 . . . . . . . 21 M HB2 . 51901 1 115 . 1 . 1 21 21 MET HB3 H 1 1.821 0.008 . . . . . . . 21 M HB3 . 51901 1 116 . 1 . 1 21 21 MET HG2 H 1 2.384 0.002 . . . . . . . 21 M HG . 51901 1 117 . 1 . 1 21 21 MET HG3 H 1 2.384 0.002 . . . . . . . 21 M HG . 51901 1 118 . 1 . 1 22 22 CYS H H 1 8.512 0.003 . . . . . . . 22 C H . 51901 1 119 . 1 . 1 22 22 CYS HA H 1 4.885 0.008 . . . . . . . 22 C HA . 51901 1 120 . 1 . 1 22 22 CYS HB2 H 1 2.626 0.005 . . . . . . . 22 C HB2 . 51901 1 121 . 1 . 1 22 22 CYS HB3 H 1 2.455 0.002 . . . . . . . 22 C HB3 . 51901 1 122 . 1 . 1 23 23 SER H H 1 8.613 0.005 . . . . . . . 23 S H . 51901 1 123 . 1 . 1 23 23 SER HA H 1 4.645 0.003 . . . . . . . 23 S HA . 51901 1 124 . 1 . 1 23 23 SER HB2 H 1 3.768 0.005 . . . . . . . 23 S HB2 . 51901 1 125 . 1 . 1 23 23 SER HB3 H 1 3.513 0.004 . . . . . . . 23 S HB3 . 51901 1 126 . 1 . 1 24 24 LYS H H 1 8.777 0.002 . . . . . . . 24 K H . 51901 1 127 . 1 . 1 24 24 LYS HA H 1 4.245 0.004 . . . . . . . 24 K HA . 51901 1 128 . 1 . 1 24 24 LYS HB2 H 1 1.777 0.008 . . . . . . . 24 K HB . 51901 1 129 . 1 . 1 24 24 LYS HB3 H 1 1.777 0.008 . . . . . . . 24 K HB . 51901 1 130 . 1 . 1 24 24 LYS HG2 H 1 1.427 0.005 . . . . . . . 24 K HG2 . 51901 1 131 . 1 . 1 24 24 LYS HG3 H 1 1.180 0.005 . . . . . . . 24 K HG3 . 51901 1 132 . 1 . 1 24 24 LYS HD2 H 1 1.648 0.005 . . . . . . . 24 K HD2 . 51901 1 133 . 1 . 1 24 24 LYS HD3 H 1 1.547 0.004 . . . . . . . 24 K HD3 . 51901 1 134 . 1 . 1 24 24 LYS HE2 H 1 2.951 0.003 . . . . . . . 24 K HE . 51901 1 135 . 1 . 1 24 24 LYS HE3 H 1 2.951 0.003 . . . . . . . 24 K HE . 51901 1 136 . 1 . 1 24 24 LYS HZ1 H 1 7.580 0.004 . . . . . . . 24 K HZ . 51901 1 137 . 1 . 1 24 24 LYS HZ2 H 1 7.580 0.004 . . . . . . . 24 K HZ . 51901 1 138 . 1 . 1 24 24 LYS HZ3 H 1 7.580 0.004 . . . . . . . 24 K HZ . 51901 1 139 . 1 . 1 25 25 GLY H H 1 8.562 0.008 . . . . . . . 25 G H . 51901 1 140 . 1 . 1 25 25 GLY HA2 H 1 4.433 0.005 . . . . . . . 25 G HA2 . 51901 1 141 . 1 . 1 25 25 GLY HA3 H 1 3.931 0.003 . . . . . . . 25 G HA3 . 51901 1 142 . 1 . 1 26 26 ALA H H 1 8.876 0.001 . . . . . . . 26 A H . 51901 1 143 . 1 . 1 26 26 ALA HA H 1 4.063 0.004 . . . . . . . 26 A HA . 51901 1 144 . 1 . 1 26 26 ALA HB1 H 1 1.385 0.007 . . . . . . . 26 A HB . 51901 1 145 . 1 . 1 26 26 ALA HB2 H 1 1.385 0.007 . . . . . . . 26 A HB . 51901 1 146 . 1 . 1 26 26 ALA HB3 H 1 1.385 0.007 . . . . . . . 26 A HB . 51901 1 147 . 1 . 1 27 27 ASP H H 1 8.164 0.003 . . . . . . . 27 D H . 51901 1 148 . 1 . 1 27 27 ASP HA H 1 4.444 0.001 . . . . . . . 27 D HA . 51901 1 149 . 1 . 1 27 27 ASP HB2 H 1 2.944 0.002 . . . . . . . 27 D HB2 . 51901 1 150 . 1 . 1 27 27 ASP HB3 H 1 2.624 0.002 . . . . . . . 27 D HB3 . 51901 1 151 . 1 . 1 28 28 GLY H H 1 8.095 0.005 . . . . . . . 28 G H . 51901 1 152 . 1 . 1 28 28 GLY HA2 H 1 4.217 0.005 . . . . . . . 28 G HA2 . 51901 1 153 . 1 . 1 28 28 GLY HA3 H 1 3.465 0.003 . . . . . . . 28 G HA3 . 51901 1 154 . 1 . 1 29 29 LYS H H 1 7.844 0.003 . . . . . . . 29 K H . 51901 1 155 . 1 . 1 29 29 LYS HA H 1 4.366 0.004 . . . . . . . 29 K HA . 51901 1 156 . 1 . 1 29 29 LYS HB2 H 1 1.815 0.007 . . . . . . . 29 K HB . 51901 1 157 . 1 . 1 29 29 LYS HB3 H 1 1.815 0.007 . . . . . . . 29 K HB . 51901 1 158 . 1 . 1 29 29 LYS HG2 H 1 1.235 0.008 . . . . . . . 29 K HG . 51901 1 159 . 1 . 1 29 29 LYS HG3 H 1 1.235 0.008 . . . . . . . 29 K HG . 51901 1 160 . 1 . 1 29 29 LYS HD2 H 1 1.583 0.008 . . . . . . . 29 K HD . 51901 1 161 . 1 . 1 29 29 LYS HD3 H 1 1.583 0.008 . . . . . . . 29 K HD . 51901 1 162 . 1 . 1 29 29 LYS HE2 H 1 2.897 0.009 . . . . . . . 29 K HE . 51901 1 163 . 1 . 1 29 29 LYS HE3 H 1 2.897 0.009 . . . . . . . 29 K HE . 51901 1 164 . 1 . 1 29 29 LYS HZ1 H 1 7.511 0.003 . . . . . . . 29 K HZ . 51901 1 165 . 1 . 1 29 29 LYS HZ2 H 1 7.511 0.003 . . . . . . . 29 K HZ . 51901 1 166 . 1 . 1 29 29 LYS HZ3 H 1 7.511 0.003 . . . . . . . 29 K HZ . 51901 1 167 . 1 . 1 30 30 LYS H H 1 8.479 0.003 . . . . . . . 30 K H . 51901 1 168 . 1 . 1 30 30 LYS HA H 1 4.932 0.005 . . . . . . . 30 K HA . 51901 1 169 . 1 . 1 30 30 LYS HB2 H 1 1.831 0.004 . . . . . . . 30 K HB2 . 51901 1 170 . 1 . 1 30 30 LYS HB3 H 1 1.718 0.004 . . . . . . . 30 K HB3 . 51901 1 171 . 1 . 1 30 30 LYS HG2 H 1 1.488 0.005 . . . . . . . 30 K HG2 . 51901 1 172 . 1 . 1 30 30 LYS HG3 H 1 0.906 0.006 . . . . . . . 30 K HG3 . 51901 1 173 . 1 . 1 30 30 LYS HD2 H 1 1.596 0.007 . . . . . . . 30 K HD . 51901 1 174 . 1 . 1 30 30 LYS HD3 H 1 1.596 0.007 . . . . . . . 30 K HD . 51901 1 175 . 1 . 1 30 30 LYS HE2 H 1 2.875 0.003 . . . . . . . 30 K HE . 51901 1 176 . 1 . 1 30 30 LYS HE3 H 1 2.875 0.003 . . . . . . . 30 K HE . 51901 1 177 . 1 . 1 30 30 LYS HZ1 H 1 7.529 0.001 . . . . . . . 30 K HZ . 51901 1 178 . 1 . 1 30 30 LYS HZ2 H 1 7.529 0.001 . . . . . . . 30 K HZ . 51901 1 179 . 1 . 1 30 30 LYS HZ3 H 1 7.529 0.001 . . . . . . . 30 K HZ . 51901 1 180 . 1 . 1 31 31 THR H H 1 8.399 0.005 . . . . . . . 31 T H . 51901 1 181 . 1 . 1 31 31 THR HA H 1 5.174 0.009 . . . . . . . 31 T HA . 51901 1 182 . 1 . 1 31 31 THR HB H 1 3.629 0.009 . . . . . . . 31 T HB . 51901 1 183 . 1 . 1 31 31 THR HG21 H 1 0.845 0.007 . . . . . . . 31 T HG2 . 51901 1 184 . 1 . 1 31 31 THR HG22 H 1 0.845 0.007 . . . . . . . 31 T HG2 . 51901 1 185 . 1 . 1 31 31 THR HG23 H 1 0.845 0.007 . . . . . . . 31 T HG2 . 51901 1 186 . 1 . 1 32 32 CYS H H 1 8.602 0.003 . . . . . . . 32 C H . 51901 1 187 . 1 . 1 32 32 CYS HA H 1 4.794 0.003 . . . . . . . 32 C HA . 51901 1 188 . 1 . 1 32 32 CYS HB2 H 1 3.252 0.007 . . . . . . . 32 C HB2 . 51901 1 189 . 1 . 1 32 32 CYS HB3 H 1 2.564 0.004 . . . . . . . 32 C HB3 . 51901 1 190 . 1 . 1 33 33 MET H H 1 9.398 0.004 . . . . . . . 33 M H . 51901 1 191 . 1 . 1 33 33 MET HA H 1 4.887 0.008 . . . . . . . 33 M HA . 51901 1 192 . 1 . 1 33 33 MET HB2 H 1 2.629 0.003 . . . . . . . 33 M HB2 . 51901 1 193 . 1 . 1 33 33 MET HB3 H 1 2.021 0.003 . . . . . . . 33 M HB3 . 51901 1 194 . 1 . 1 33 33 MET HG2 H 1 2.460 0.005 . . . . . . . 33 M HG . 51901 1 195 . 1 . 1 33 33 MET HG3 H 1 2.460 0.005 . . . . . . . 33 M HG . 51901 1 196 . 1 . 1 34 34 ILE H H 1 8.629 0.002 . . . . . . . 34 I H . 51901 1 197 . 1 . 1 34 34 ILE HA H 1 4.266 0.006 . . . . . . . 34 I HA . 51901 1 198 . 1 . 1 34 34 ILE HB H 1 1.953 0.004 . . . . . . . 34 I HB . 51901 1 199 . 1 . 1 34 34 ILE HG12 H 1 1.364 0.008 . . . . . . . 34 I HG12 . 51901 1 200 . 1 . 1 34 34 ILE HG13 H 1 1.293 0.013 . . . . . . . 34 I HG13 . 51901 1 201 . 1 . 1 34 34 ILE HG21 H 1 0.839 0.006 . . . . . . . 34 I HG2 . 51901 1 202 . 1 . 1 34 34 ILE HG22 H 1 0.839 0.006 . . . . . . . 34 I HG2 . 51901 1 203 . 1 . 1 34 34 ILE HG23 H 1 0.839 0.006 . . . . . . . 34 I HG2 . 51901 1 204 . 1 . 1 34 34 ILE HD11 H 1 0.829 0.003 . . . . . . . 34 I HD1 . 51901 1 205 . 1 . 1 34 34 ILE HD12 H 1 0.829 0.003 . . . . . . . 34 I HD1 . 51901 1 206 . 1 . 1 34 34 ILE HD13 H 1 0.829 0.003 . . . . . . . 34 I HD1 . 51901 1 207 . 1 . 1 35 35 ASP H H 1 8.452 0.003 . . . . . . . 35 D H . 51901 1 208 . 1 . 1 35 35 ASP HA H 1 4.443 0.002 . . . . . . . 35 D HA . 51901 1 209 . 1 . 1 35 35 ASP HB2 H 1 2.651 0.005 . . . . . . . 35 D HB2 . 51901 1 210 . 1 . 1 35 35 ASP HB3 H 1 2.509 0.008 . . . . . . . 35 D HB3 . 51901 1 211 . 1 . 1 36 36 LYS H H 1 8.243 0.002 . . . . . . . 36 K H . 51901 1 212 . 1 . 1 36 36 LYS HA H 1 4.166 0.004 . . . . . . . 36 K HA . 51901 1 213 . 1 . 1 36 36 LYS HB2 H 1 1.701 0.005 . . . . . . . 36 K HB . 51901 1 214 . 1 . 1 36 36 LYS HB3 H 1 1.701 0.005 . . . . . . . 36 K HB . 51901 1 215 . 1 . 1 36 36 LYS HG2 H 1 1.275 0.010 . . . . . . . 36 K HG . 51901 1 216 . 1 . 1 36 36 LYS HG3 H 1 1.275 0.010 . . . . . . . 36 K HG . 51901 1 217 . 1 . 1 36 36 LYS HD2 H 1 1.608 0.011 . . . . . . . 36 K HD . 51901 1 218 . 1 . 1 36 36 LYS HD3 H 1 1.608 0.011 . . . . . . . 36 K HD . 51901 1 219 . 1 . 1 36 36 LYS HE2 H 1 2.840 0.007 . . . . . . . 36 K HE . 51901 1 220 . 1 . 1 36 36 LYS HE3 H 1 2.840 0.007 . . . . . . . 36 K HE . 51901 1 221 . 1 . 1 36 36 LYS HZ1 H 1 7.491 0.026 . . . . . . . 36 K HZ . 51901 1 222 . 1 . 1 36 36 LYS HZ2 H 1 7.491 0.026 . . . . . . . 36 K HZ . 51901 1 223 . 1 . 1 36 36 LYS HZ3 H 1 7.491 0.026 . . . . . . . 36 K HZ . 51901 1 224 . 1 . 1 37 37 LEU H H 1 8.223 0.003 . . . . . . . 37 L H . 51901 1 225 . 1 . 1 37 37 LEU HA H 1 4.160 0.004 . . . . . . . 37 L HA . 51901 1 226 . 1 . 1 37 37 LEU HB2 H 1 1.455 0.003 . . . . . . . 37 L HB . 51901 1 227 . 1 . 1 37 37 LEU HB3 H 1 1.455 0.003 . . . . . . . 37 L HB . 51901 1 228 . 1 . 1 37 37 LEU HG H 1 1.324 0.006 . . . . . . . 37 L HG . 51901 1 229 . 1 . 1 37 37 LEU HD11 H 1 0.796 0.005 . . . . . . . 37 L HD1 . 51901 1 230 . 1 . 1 37 37 LEU HD12 H 1 0.796 0.005 . . . . . . . 37 L HD1 . 51901 1 231 . 1 . 1 37 37 LEU HD13 H 1 0.796 0.005 . . . . . . . 37 L HD1 . 51901 1 232 . 1 . 1 37 37 LEU HD21 H 1 0.713 0.006 . . . . . . . 37 L HD2 . 51901 1 233 . 1 . 1 37 37 LEU HD22 H 1 0.713 0.006 . . . . . . . 37 L HD2 . 51901 1 234 . 1 . 1 37 37 LEU HD23 H 1 0.713 0.006 . . . . . . . 37 L HD2 . 51901 1 235 . 1 . 1 38 38 TRP H H 1 7.917 0.003 . . . . . . . 38 W H . 51901 1 236 . 1 . 1 38 38 TRP HA H 1 4.613 0.005 . . . . . . . 38 W HA . 51901 1 237 . 1 . 1 38 38 TRP HB2 H 1 3.323 0.006 . . . . . . . 38 W HB2 . 51901 1 238 . 1 . 1 38 38 TRP HB3 H 1 3.153 0.005 . . . . . . . 38 W HB3 . 51901 1 239 . 1 . 1 38 38 TRP HD1 H 1 7.187 0.002 . . . . . . . 38 W HD1 . 51901 1 240 . 1 . 1 38 38 TRP HE1 H 1 10.112 0.001 . . . . . . . 38 W HE1 . 51901 1 241 . 1 . 1 38 38 TRP HE3 H 1 7.598 0.005 . . . . . . . 38 W HE3 . 51901 1 242 . 1 . 1 38 38 TRP HZ2 H 1 7.423 0.003 . . . . . . . 38 W HZ2 . 51901 1 243 . 1 . 1 38 38 TRP HZ3 H 1 7.081 0.074 . . . . . . . 38 W HZ3 . 51901 1 244 . 1 . 1 38 38 TRP HH2 H 1 7.172 0.005 . . . . . . . 38 W HH2 . 51901 1 245 . 1 . 1 39 39 GLY H H 1 7.671 0.003 . . . . . . . 39 G H . 51901 1 246 . 1 . 1 39 39 GLY HA2 H 1 3.675 0.003 . . . . . . . 39 G HA2 . 51901 1 247 . 1 . 1 39 39 GLY HA3 H 1 3.530 0.004 . . . . . . . 39 G HA3 . 51901 1 stop_ save_