data_36016 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36016 _Entry.Title ; Structure of roseltide rT1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-08-16 _Entry.Accession_date 2016-12-20 _Entry.Last_release_date 2016-12-20 _Entry.Original_release_date 2016-12-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 T. Xiao T. . . . 36016 2 J. Tam J. P. . . 36016 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Cysteine Rich Peptide' . 36016 'HYDROLASE INHIBITOR' . 36016 'Neutrophil Elastase Inhibitor' . 36016 Roseltide . 36016 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36016 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 160 36016 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 . . 2017-04-24 . original BMRB . 36016 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5GSF 'BMRB Entry Tracking System' 36016 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36016 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27991569 _Citation.Full_citation . _Citation.Title ; Identification and Characterization of Roseltide, a Knottin-type Neutrophil Elastase Inhibitor Derived from Hibiscus sabdariffa ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Rep.' _Citation.Journal_name_full 'Scientific reports' _Citation.Journal_volume 6 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 2045-2322 _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 39401 _Citation.Page_last 39401 _Citation.Year 2016 _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 Shining Loo S. . . . 36016 1 2 Antony Kam A. . . . 36016 1 3 Tianshu Xiao T. . . . 36016 1 4 Giang Nguyen G. K. . . 36016 1 5 'Chuan Fa' Liu C. F. . . 36016 1 6 James Tam J. P. . . 36016 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36016 _Assembly.ID 1 _Assembly.Name 'roseltide rT1' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 . _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 entity_1 1 $entity_1 A A yes . . . . . . 36016 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 entity_1 1 CYS 1 1 SG . 1 entity_1 1 CYS 16 16 SG 1 . 1 CYS 2 . . 16 CYS . 36016 1 2 disulfide single . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 21 21 SG 1 . 8 CYS 2 . . 21 CYS . 36016 1 3 disulfide single . 1 entity_1 1 CYS 15 15 SG . 1 entity_1 1 CYS 26 26 SG 1 . 15 CYS 2 . . 26 CYS . 36016 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 1 1 HG . 1 . . 36016 1 2 . 1 1 CYS 8 8 HG . 8 . . 36016 1 3 . 1 1 CYS 15 15 HG . 15 . . 36016 1 4 . 1 1 CYS 16 16 HG . 16 . . 36016 1 5 . 1 1 CYS 21 21 HG . 21 . . 36016 1 6 . 1 1 CYS 26 26 HG . 26 . . 36016 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36016 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CIPRGGICLVALSGCCNSPG CIFGICA ; _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2629.219 _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 CYS . 36016 1 2 2 ILE . 36016 1 3 3 PRO . 36016 1 4 4 ARG . 36016 1 5 5 GLY . 36016 1 6 6 GLY . 36016 1 7 7 ILE . 36016 1 8 8 CYS . 36016 1 9 9 LEU . 36016 1 10 10 VAL . 36016 1 11 11 ALA . 36016 1 12 12 LEU . 36016 1 13 13 SER . 36016 1 14 14 GLY . 36016 1 15 15 CYS . 36016 1 16 16 CYS . 36016 1 17 17 ASN . 36016 1 18 18 SER . 36016 1 19 19 PRO . 36016 1 20 20 GLY . 36016 1 21 21 CYS . 36016 1 22 22 ILE . 36016 1 23 23 PHE . 36016 1 24 24 GLY . 36016 1 25 25 ILE . 36016 1 26 26 CYS . 36016 1 27 27 ALA . 36016 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 . CYS 1 1 36016 1 . ILE 2 2 36016 1 . PRO 3 3 36016 1 . ARG 4 4 36016 1 . GLY 5 5 36016 1 . GLY 6 6 36016 1 . ILE 7 7 36016 1 . CYS 8 8 36016 1 . LEU 9 9 36016 1 . VAL 10 10 36016 1 . ALA 11 11 36016 1 . LEU 12 12 36016 1 . SER 13 13 36016 1 . GLY 14 14 36016 1 . CYS 15 15 36016 1 . CYS 16 16 36016 1 . ASN 17 17 36016 1 . SER 18 18 36016 1 . PRO 19 19 36016 1 . GLY 20 20 36016 1 . CYS 21 21 36016 1 . ILE 22 22 36016 1 . PHE 23 23 36016 1 . GLY 24 24 36016 1 . ILE 25 25 36016 1 . CYS 26 26 36016 1 . ALA 27 27 36016 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 36016 _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 . 183260 . . 'Hibiscus sabdariffa' 'Hibiscus sabdariffa' . . Eukaryota Viridiplantae Hibiscus sabdariffa . . . . . . . . . . . . . 36016 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 36016 _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 . na . . . . . . . . . . . . . . . . 36016 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36016 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.5 mM roseltide rT1, 55.6 M H2O, 2.5 M [U-2H] D2O, 1.3 mM TFA, 0.3 mM sodium chloride, 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 'roseltide rT1' 'natural abundance' 1 $assembly 1 $entity_1 . protein 1.5 . . mM . . . . 36016 1 2 TFA 'natural abundance' . . . . . . 1.3 . . mM . . . . 36016 1 3 'sodium chloride' 'natural abundance' . . . . . salt 0.3 . . mM . . . . 36016 1 4 H2O 'natural abundance' . . . . . solvnet 95 . . % . . . . 36016 1 5 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36016 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 36016 _Sample_condition_list.ID 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' 0.3 . mM 36016 1 pH 3.5 . pH 36016 1 pressure 1 . atm 36016 1 temperature 298 . K 36016 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36016 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 36016 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36016 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36016 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36016 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36016 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36016 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36016 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36016 3 'peak picking' 36016 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 36016 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 36016 _NMR_spectrometer_list.ID 1 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 Bruker Avance . 600 . . . 36016 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 36016 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36016 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36016 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 36016 _Chem_shift_reference.ID 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 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 36016 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 36016 _Assigned_chem_shift_list.ID 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 . _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' 1 $sample_1 isotropic 36016 1 2 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36016 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 3 $software_3 . . 36016 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 CYS HA H 1 4.635 0.001 . 1 . . . A 1 CYS HA . 36016 1 2 . 1 1 1 1 CYS HB2 H 1 3.259 0.005 . . . . . A 1 CYS HB2 . 36016 1 3 . 1 1 1 1 CYS HB3 H 1 3.078 0.010 . . . . . A 1 CYS HB3 . 36016 1 4 . 1 1 2 2 ILE H H 1 8.939 0.001 . 1 . . . A 2 ILE H . 36016 1 5 . 1 1 2 2 ILE HA H 1 4.476 0.005 . 1 . . . A 2 ILE HA . 36016 1 6 . 1 1 2 2 ILE HB H 1 1.887 0.003 . 1 . . . A 2 ILE HB . 36016 1 7 . 1 1 2 2 ILE HG12 H 1 1.043 0.001 . . . . . A 2 ILE HG12 . 36016 1 8 . 1 1 2 2 ILE HG13 H 1 1.043 0.001 . . . . . A 2 ILE HG13 . 36016 1 9 . 1 1 2 2 ILE HG21 H 1 1.043 0.001 . 1 . . . A 2 ILE HG21 . 36016 1 10 . 1 1 2 2 ILE HG22 H 1 1.043 0.001 . 1 . . . A 2 ILE HG22 . 36016 1 11 . 1 1 2 2 ILE HG23 H 1 1.043 0.001 . 1 . . . A 2 ILE HG23 . 36016 1 12 . 1 1 2 2 ILE HD11 H 1 0.882 0.002 . 1 . . . A 2 ILE HD11 . 36016 1 13 . 1 1 2 2 ILE HD12 H 1 0.882 0.002 . 1 . . . A 2 ILE HD12 . 36016 1 14 . 1 1 2 2 ILE HD13 H 1 0.882 0.002 . 1 . . . A 2 ILE HD13 . 36016 1 15 . 1 1 3 3 PRO HA H 1 4.356 0.002 . 1 . . . A 3 PRO HA . 36016 1 16 . 1 1 3 3 PRO HB2 H 1 2.305 0.003 . . . . . A 3 PRO HB2 . 36016 1 17 . 1 1 3 3 PRO HB3 H 1 2.010 0.003 . . . . . A 3 PRO HB3 . 36016 1 18 . 1 1 3 3 PRO HG2 H 1 1.867 0.001 . . . . . A 3 PRO HG2 . 36016 1 19 . 1 1 3 3 PRO HG3 H 1 1.867 0.001 . . . . . A 3 PRO HG3 . 36016 1 20 . 1 1 3 3 PRO HD2 H 1 4.006 0.002 . . . . . A 3 PRO HD2 . 36016 1 21 . 1 1 3 3 PRO HD3 H 1 3.810 0.003 . . . . . A 3 PRO HD3 . 36016 1 22 . 1 1 4 4 ARG H H 1 8.378 0.001 . 1 . . . A 4 ARG H . 36016 1 23 . 1 1 4 4 ARG HA H 1 3.743 0.002 . 1 . . . A 4 ARG HA . 36016 1 24 . 1 1 4 4 ARG HB2 H 1 1.722 0.001 . . . . . A 4 ARG HB2 . 36016 1 25 . 1 1 4 4 ARG HB3 H 1 1.606 0.003 . . . . . A 4 ARG HB3 . 36016 1 26 . 1 1 4 4 ARG HG2 H 1 1.478 0.002 . . . . . A 4 ARG HG2 . 36016 1 27 . 1 1 4 4 ARG HG3 H 1 1.478 0.002 . . . . . A 4 ARG HG3 . 36016 1 28 . 1 1 4 4 ARG HD2 H 1 3.178 0.008 . . . . . A 4 ARG HD2 . 36016 1 29 . 1 1 4 4 ARG HD3 H 1 3.178 0.008 . . . . . A 4 ARG HD3 . 36016 1 30 . 1 1 4 4 ARG HE H 1 7.327 0.001 . 1 . . . A 4 ARG HE . 36016 1 31 . 1 1 5 5 GLY H H 1 9.256 0.001 . 1 . . . A 5 GLY H . 36016 1 32 . 1 1 5 5 GLY HA2 H 1 4.366 0.001 . . . . . A 5 GLY HA2 . 36016 1 33 . 1 1 5 5 GLY HA3 H 1 3.504 0.006 . . . . . A 5 GLY HA3 . 36016 1 34 . 1 1 6 6 GLY H H 1 8.453 0.001 . 1 . . . A 6 GLY H . 36016 1 35 . 1 1 6 6 GLY HA2 H 1 4.157 0.006 . . . . . A 6 GLY HA2 . 36016 1 36 . 1 1 6 6 GLY HA3 H 1 3.414 0.008 . . . . . A 6 GLY HA3 . 36016 1 37 . 1 1 7 7 ILE H H 1 8.107 0.001 . 1 . . . A 7 ILE H . 36016 1 38 . 1 1 7 7 ILE HA H 1 4.446 0.002 . 1 . . . A 7 ILE HA . 36016 1 39 . 1 1 7 7 ILE HB H 1 1.774 0.003 . 1 . . . A 7 ILE HB . 36016 1 40 . 1 1 7 7 ILE HG12 H 1 1.290 0.003 . . . . . A 7 ILE HG12 . 36016 1 41 . 1 1 7 7 ILE HG13 H 1 1.290 0.003 . . . . . A 7 ILE HG13 . 36016 1 42 . 1 1 7 7 ILE HG21 H 1 1.000 0.001 . 1 . . . A 7 ILE HG21 . 36016 1 43 . 1 1 7 7 ILE HG22 H 1 1.000 0.001 . 1 . . . A 7 ILE HG22 . 36016 1 44 . 1 1 7 7 ILE HG23 H 1 1.000 0.001 . 1 . . . A 7 ILE HG23 . 36016 1 45 . 1 1 7 7 ILE HD11 H 1 0.905 0.005 . 1 . . . A 7 ILE HD11 . 36016 1 46 . 1 1 7 7 ILE HD12 H 1 0.905 0.005 . 1 . . . A 7 ILE HD12 . 36016 1 47 . 1 1 7 7 ILE HD13 H 1 0.905 0.005 . 1 . . . A 7 ILE HD13 . 36016 1 48 . 1 1 8 8 CYS H H 1 8.396 0.002 . 1 . . . A 8 CYS H . 36016 1 49 . 1 1 8 8 CYS HA H 1 4.863 0.003 . 1 . . . A 8 CYS HA . 36016 1 50 . 1 1 8 8 CYS HB2 H 1 3.182 0.008 . . . . . A 8 CYS HB2 . 36016 1 51 . 1 1 8 8 CYS HB3 H 1 2.957 0.005 . . . . . A 8 CYS HB3 . 36016 1 52 . 1 1 9 9 LEU H H 1 8.160 0.000 . 1 . . . A 9 LEU H . 36016 1 53 . 1 1 9 9 LEU HA H 1 4.453 0.000 . 1 . . . A 9 LEU HA . 36016 1 54 . 1 1 9 9 LEU HB2 H 1 1.663 0.000 . . . . . A 9 LEU HB2 . 36016 1 55 . 1 1 9 9 LEU HB3 H 1 1.663 0.000 . . . . . A 9 LEU HB3 . 36016 1 56 . 1 1 9 9 LEU HG H 1 1.572 0.000 . 1 . . . A 9 LEU HG . 36016 1 57 . 1 1 10 10 VAL H H 1 8.284 0.001 . 1 . . . A 10 VAL H . 36016 1 58 . 1 1 10 10 VAL HA H 1 3.728 0.001 . 1 . . . A 10 VAL HA . 36016 1 59 . 1 1 10 10 VAL HB H 1 2.098 0.001 . 1 . . . A 10 VAL HB . 36016 1 60 . 1 1 10 10 VAL HG11 H 1 0.926 0.006 . . . . . A 10 VAL HG11 . 36016 1 61 . 1 1 10 10 VAL HG12 H 1 0.926 0.006 . . . . . A 10 VAL HG12 . 36016 1 62 . 1 1 10 10 VAL HG13 H 1 0.926 0.006 . . . . . A 10 VAL HG13 . 36016 1 63 . 1 1 10 10 VAL HG21 H 1 0.926 0.006 . . . . . A 10 VAL HG21 . 36016 1 64 . 1 1 10 10 VAL HG22 H 1 0.926 0.006 . . . . . A 10 VAL HG22 . 36016 1 65 . 1 1 10 10 VAL HG23 H 1 0.926 0.006 . . . . . A 10 VAL HG23 . 36016 1 66 . 1 1 11 11 ALA H H 1 8.206 0.002 . 1 . . . A 11 ALA H . 36016 1 67 . 1 1 11 11 ALA HA H 1 4.263 0.001 . 1 . . . A 11 ALA HA . 36016 1 68 . 1 1 11 11 ALA HB1 H 1 1.352 0.002 . 1 . . . A 11 ALA HB1 . 36016 1 69 . 1 1 11 11 ALA HB2 H 1 1.352 0.002 . 1 . . . A 11 ALA HB2 . 36016 1 70 . 1 1 11 11 ALA HB3 H 1 1.352 0.002 . 1 . . . A 11 ALA HB3 . 36016 1 71 . 1 1 12 12 LEU H H 1 7.583 0.002 . 1 . . . A 12 LEU H . 36016 1 72 . 1 1 12 12 LEU HA H 1 4.410 0.001 . 1 . . . A 12 LEU HA . 36016 1 73 . 1 1 12 12 LEU HB2 H 1 1.666 0.003 . . . . . A 12 LEU HB2 . 36016 1 74 . 1 1 12 12 LEU HB3 H 1 1.579 0.003 . . . . . A 12 LEU HB3 . 36016 1 75 . 1 1 12 12 LEU HG H 1 0.922 0.001 . 1 . . . A 12 LEU HG . 36016 1 76 . 1 1 12 12 LEU HD11 H 1 0.872 0.005 . . . . . A 12 LEU HD11 . 36016 1 77 . 1 1 12 12 LEU HD12 H 1 0.872 0.005 . . . . . A 12 LEU HD12 . 36016 1 78 . 1 1 12 12 LEU HD13 H 1 0.872 0.005 . . . . . A 12 LEU HD13 . 36016 1 79 . 1 1 12 12 LEU HD21 H 1 0.872 0.005 . . . . . A 12 LEU HD21 . 36016 1 80 . 1 1 12 12 LEU HD22 H 1 0.872 0.005 . . . . . A 12 LEU HD22 . 36016 1 81 . 1 1 12 12 LEU HD23 H 1 0.872 0.005 . . . . . A 12 LEU HD23 . 36016 1 82 . 1 1 13 13 SER H H 1 8.241 0.003 . 1 . . . A 13 SER H . 36016 1 83 . 1 1 13 13 SER HA H 1 4.345 0.001 . 1 . . . A 13 SER HA . 36016 1 84 . 1 1 13 13 SER HB2 H 1 3.999 0.004 . . . . . A 13 SER HB2 . 36016 1 85 . 1 1 13 13 SER HB3 H 1 3.898 0.002 . . . . . A 13 SER HB3 . 36016 1 86 . 1 1 14 14 GLY H H 1 8.425 0.002 . 1 . . . A 14 GLY H . 36016 1 87 . 1 1 14 14 GLY HA2 H 1 4.133 0.002 . . . . . A 14 GLY HA2 . 36016 1 88 . 1 1 14 14 GLY HA3 H 1 3.968 0.005 . . . . . A 14 GLY HA3 . 36016 1 89 . 1 1 15 15 CYS H H 1 8.466 0.003 . 1 . . . A 15 CYS H . 36016 1 90 . 1 1 15 15 CYS HA H 1 4.990 0.003 . 1 . . . A 15 CYS HA . 36016 1 91 . 1 1 15 15 CYS HB2 H 1 3.554 0.006 . . . . . A 15 CYS HB2 . 36016 1 92 . 1 1 15 15 CYS HB3 H 1 2.648 0.005 . . . . . A 15 CYS HB3 . 36016 1 93 . 1 1 16 16 CYS H H 1 9.391 0.000 . 1 . . . A 16 CYS H . 36016 1 94 . 1 1 16 16 CYS HA H 1 4.355 0.003 . 1 . . . A 16 CYS HA . 36016 1 95 . 1 1 16 16 CYS HB2 H 1 3.190 0.006 . . . . . A 16 CYS HB2 . 36016 1 96 . 1 1 16 16 CYS HB3 H 1 2.623 0.005 . . . . . A 16 CYS HB3 . 36016 1 97 . 1 1 17 17 ASN H H 1 8.540 0.001 . 1 . . . A 17 ASN H . 36016 1 98 . 1 1 17 17 ASN HA H 1 5.017 0.001 . 1 . . . A 17 ASN HA . 36016 1 99 . 1 1 17 17 ASN HB2 H 1 2.823 0.007 . . . . . A 17 ASN HB2 . 36016 1 100 . 1 1 17 17 ASN HB3 H 1 2.471 0.002 . . . . . A 17 ASN HB3 . 36016 1 101 . 1 1 17 17 ASN HD21 H 1 7.783 0.000 . . . . . A 17 ASN HD21 . 36016 1 102 . 1 1 17 17 ASN HD22 H 1 7.073 0.000 . . . . . A 17 ASN HD22 . 36016 1 103 . 1 1 18 18 SER H H 1 8.613 0.002 . 1 . . . A 18 SER H . 36016 1 104 . 1 1 18 18 SER HA H 1 4.449 0.001 . 1 . . . A 18 SER HA . 36016 1 105 . 1 1 18 18 SER HB2 H 1 3.827 0.004 . . . . . A 18 SER HB2 . 36016 1 106 . 1 1 18 18 SER HB3 H 1 3.827 0.004 . . . . . A 18 SER HB3 . 36016 1 107 . 1 1 19 19 PRO HA H 1 4.743 0.001 . 1 . . . A 19 PRO HA . 36016 1 108 . 1 1 19 19 PRO HB2 H 1 2.290 0.008 . . . . . A 19 PRO HB2 . 36016 1 109 . 1 1 19 19 PRO HB3 H 1 2.178 0.002 . . . . . A 19 PRO HB3 . 36016 1 110 . 1 1 19 19 PRO HG2 H 1 1.951 0.004 . . . . . A 19 PRO HG2 . 36016 1 111 . 1 1 19 19 PRO HG3 H 1 1.544 0.003 . . . . . A 19 PRO HG3 . 36016 1 112 . 1 1 19 19 PRO HD2 H 1 3.456 0.012 . . . . . A 19 PRO HD2 . 36016 1 113 . 1 1 19 19 PRO HD3 H 1 3.456 0.012 . . . . . A 19 PRO HD3 . 36016 1 114 . 1 1 20 20 GLY H H 1 8.257 0.000 . 1 . . . A 20 GLY H . 36016 1 115 . 1 1 20 20 GLY HA2 H 1 4.190 0.007 . . . . . A 20 GLY HA2 . 36016 1 116 . 1 1 20 20 GLY HA3 H 1 3.495 0.004 . . . . . A 20 GLY HA3 . 36016 1 117 . 1 1 21 21 CYS H H 1 8.604 0.002 . 1 . . . A 21 CYS H . 36016 1 118 . 1 1 21 21 CYS HA H 1 4.529 0.003 . 1 . . . A 21 CYS HA . 36016 1 119 . 1 1 21 21 CYS HB2 H 1 3.067 0.002 . . . . . A 21 CYS HB2 . 36016 1 120 . 1 1 21 21 CYS HB3 H 1 2.957 0.005 . . . . . A 21 CYS HB3 . 36016 1 121 . 1 1 22 22 ILE H H 1 8.740 0.001 . 1 . . . A 22 ILE H . 36016 1 122 . 1 1 22 22 ILE HA H 1 4.142 0.004 . 1 . . . A 22 ILE HA . 36016 1 123 . 1 1 22 22 ILE HB H 1 1.980 0.003 . 1 . . . A 22 ILE HB . 36016 1 124 . 1 1 22 22 ILE HG12 H 1 1.366 0.002 . . . . . A 22 ILE HG12 . 36016 1 125 . 1 1 22 22 ILE HG13 H 1 1.174 0.002 . . . . . A 22 ILE HG13 . 36016 1 126 . 1 1 22 22 ILE HG21 H 1 0.710 0.002 . 1 . . . A 22 ILE HG21 . 36016 1 127 . 1 1 22 22 ILE HG22 H 1 0.710 0.002 . 1 . . . A 22 ILE HG22 . 36016 1 128 . 1 1 22 22 ILE HG23 H 1 0.710 0.002 . 1 . . . A 22 ILE HG23 . 36016 1 129 . 1 1 22 22 ILE HD11 H 1 0.628 0.002 . 1 . . . A 22 ILE HD11 . 36016 1 130 . 1 1 22 22 ILE HD12 H 1 0.628 0.002 . 1 . . . A 22 ILE HD12 . 36016 1 131 . 1 1 22 22 ILE HD13 H 1 0.628 0.002 . 1 . . . A 22 ILE HD13 . 36016 1 132 . 1 1 23 23 PHE H H 1 9.009 0.001 . 1 . . . A 23 PHE H . 36016 1 133 . 1 1 23 23 PHE HA H 1 4.179 0.004 . 1 . . . A 23 PHE HA . 36016 1 134 . 1 1 23 23 PHE HB2 H 1 3.452 0.010 . . . . . A 23 PHE HB2 . 36016 1 135 . 1 1 23 23 PHE HB3 H 1 3.057 0.003 . . . . . A 23 PHE HB3 . 36016 1 136 . 1 1 23 23 PHE HD1 H 1 7.351 0.002 . . . . . A 23 PHE HD1 . 36016 1 137 . 1 1 23 23 PHE HD2 H 1 7.257 0.000 . . . . . A 23 PHE HD2 . 36016 1 138 . 1 1 24 24 GLY H H 1 7.129 0.000 . 1 . . . A 24 GLY H . 36016 1 139 . 1 1 24 24 GLY HA2 H 1 4.257 0.003 . . . . . A 24 GLY HA2 . 36016 1 140 . 1 1 24 24 GLY HA3 H 1 3.727 0.002 . . . . . A 24 GLY HA3 . 36016 1 141 . 1 1 25 25 ILE H H 1 7.574 0.001 . 1 . . . A 25 ILE H . 36016 1 142 . 1 1 25 25 ILE HA H 1 4.901 0.002 . 1 . . . A 25 ILE HA . 36016 1 143 . 1 1 25 25 ILE HB H 1 1.748 0.001 . 1 . . . A 25 ILE HB . 36016 1 144 . 1 1 25 25 ILE HG12 H 1 1.433 0.001 . . . . . A 25 ILE HG12 . 36016 1 145 . 1 1 25 25 ILE HG13 H 1 1.433 0.001 . . . . . A 25 ILE HG13 . 36016 1 146 . 1 1 25 25 ILE HG21 H 1 1.194 0.003 . 1 . . . A 25 ILE HG21 . 36016 1 147 . 1 1 25 25 ILE HG22 H 1 1.194 0.003 . 1 . . . A 25 ILE HG22 . 36016 1 148 . 1 1 25 25 ILE HG23 H 1 1.194 0.003 . 1 . . . A 25 ILE HG23 . 36016 1 149 . 1 1 25 25 ILE HD11 H 1 0.826 0.003 . 1 . . . A 25 ILE HD11 . 36016 1 150 . 1 1 25 25 ILE HD12 H 1 0.826 0.003 . 1 . . . A 25 ILE HD12 . 36016 1 151 . 1 1 25 25 ILE HD13 H 1 0.826 0.003 . 1 . . . A 25 ILE HD13 . 36016 1 152 . 1 1 26 26 CYS H H 1 9.085 0.001 . 1 . . . A 26 CYS H . 36016 1 153 . 1 1 26 26 CYS HA H 1 4.823 0.002 . 1 . . . A 26 CYS HA . 36016 1 154 . 1 1 26 26 CYS HB2 H 1 3.424 0.005 . . . . . A 26 CYS HB2 . 36016 1 155 . 1 1 26 26 CYS HB3 H 1 2.839 0.003 . . . . . A 26 CYS HB3 . 36016 1 156 . 1 1 27 27 ALA H H 1 8.822 0.001 . 1 . . . A 27 ALA H . 36016 1 157 . 1 1 27 27 ALA HA H 1 4.313 0.002 . 1 . . . A 27 ALA HA . 36016 1 158 . 1 1 27 27 ALA HB1 H 1 1.487 0.002 . 1 . . . A 27 ALA HB1 . 36016 1 159 . 1 1 27 27 ALA HB2 H 1 1.487 0.002 . 1 . . . A 27 ALA HB2 . 36016 1 160 . 1 1 27 27 ALA HB3 H 1 1.487 0.002 . 1 . . . A 27 ALA HB3 . 36016 1 stop_ save_