data_30889 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30889 _Entry.Title ; Solution NMR Structure of PawS-Derived Peptide PDP-24 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-19 _Entry.Accession_date 2021-03-19 _Entry.Last_release_date 2021-03-22 _Entry.Original_release_date 2021-03-22 _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 NMR' _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 C. Payne C. D. . . 30889 2 K. Rosengren K. J. . . 30889 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID AEP-processed . 30889 Cyclic . 30889 'PLANT PROTEIN' . 30889 bi-disulfide . 30889 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30889 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 30889 '15N chemical shifts' 22 30889 '1H chemical shifts' 169 30889 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 . . 2023-03-03 2021-03-19 update BMRB 'update entry citation' 30889 1 . . 2021-03-26 2021-03-19 original author 'original release' 30889 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7M3U 'BMRB Entry Tracking System' 30889 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30889 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34977583 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Solution NMR and racemic crystallography provide insights into a novel structural class of cyclic plant peptides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'RSC Chem. Biol.' _Citation.Journal_name_full 'RSC chemical biology' _Citation.Journal_volume 2 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2633-0679 _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 1682 _Citation.Page_last 1691 _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Colton Payne C. D. . . 30889 1 2 Grishma Vadlamani G. . . . 30889 1 3 Fatemeh Hajiaghaalipour F. . . . 30889 1 4 Taj Muhammad T. . . . 30889 1 5 Mark Fisher M. F. . . 30889 1 6 Hakan Andersson H. S. . . 30889 1 7 Ulf Goransson U. . . . 30889 1 8 Richard Clark R. J. . . 30889 1 9 Charles Bond C. S. . . 30889 1 10 Joshua Mylne J. S. . . 30889 1 11 'K Johan' Rosengren K. J. . . 30889 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30889 _Assembly.ID 1 _Assembly.Name 'PawS-Derived Peptide PDP-24' _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 unit_1 1 $entity_1 A A yes . . . . . . 30889 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_asym_ID_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_asym_ID_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 . 1 CYS 3 3 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . . . 30889 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 30889 1 3 covalent single . 1 . 1 GLY 1 1 SG . 1 . 1 ASP 27 27 SG . . . . . . . . . . . . 30889 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30889 _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 ; GFCWQHTCLPSGCADFPWPV GHQCFPD ; _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 no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3038.417 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . GLY . 30889 1 2 . PHE . 30889 1 3 . CYS . 30889 1 4 . TRP . 30889 1 5 . GLN . 30889 1 6 . HIS . 30889 1 7 . THR . 30889 1 8 . CYS . 30889 1 9 . LEU . 30889 1 10 . PRO . 30889 1 11 . SER . 30889 1 12 . GLY . 30889 1 13 . CYS . 30889 1 14 . ALA . 30889 1 15 . ASP . 30889 1 16 . PHE . 30889 1 17 . PRO . 30889 1 18 . TRP . 30889 1 19 . PRO . 30889 1 20 . VAL . 30889 1 21 . GLY . 30889 1 22 . HIS . 30889 1 23 . GLN . 30889 1 24 . CYS . 30889 1 25 . PHE . 30889 1 26 . PRO . 30889 1 27 . ASP . 30889 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 30889 1 . PHE 2 2 30889 1 . CYS 3 3 30889 1 . TRP 4 4 30889 1 . GLN 5 5 30889 1 . HIS 6 6 30889 1 . THR 7 7 30889 1 . CYS 8 8 30889 1 . LEU 9 9 30889 1 . PRO 10 10 30889 1 . SER 11 11 30889 1 . GLY 12 12 30889 1 . CYS 13 13 30889 1 . ALA 14 14 30889 1 . ASP 15 15 30889 1 . PHE 16 16 30889 1 . PRO 17 17 30889 1 . TRP 18 18 30889 1 . PRO 19 19 30889 1 . VAL 20 20 30889 1 . GLY 21 21 30889 1 . HIS 22 22 30889 1 . GLN 23 23 30889 1 . CYS 24 24 30889 1 . PHE 25 25 30889 1 . PRO 26 26 30889 1 . ASP 27 27 30889 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 30889 _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 . 1525732 organism . 'Zinnia haageana' 'Zinnia haageana' . . Eukaryota Viridiplantae Zinnia haageana . . . . . . . . . . . . . 30889 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 30889 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30889 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30889 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL PDP-24, 80% CD3CN/20% H2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% CD3CN/20% H2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PDP-24 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30889 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30889 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL PDP-24, 80% CD3CN/20% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '80% CD3CN/20% 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 PDP-24 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30889 2 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 30889 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . mM 30889 1 pH 3.5 . pH 30889 1 pressure 1 . atm 30889 1 temperature 288 . K 30889 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30889 _Sample_condition_list.ID 2 _Sample_condition_list.Name . _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 . mM 30889 2 pH 3.5 . pH 30889 2 pressure 1 . atm 30889 2 temperature 293 . K 30889 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30889 _Sample_condition_list.ID 3 _Sample_condition_list.Name . _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 . mM 30889 3 pH 3.5 . pH 30889 3 pressure 1 . atm 30889 3 temperature 298 . K 30889 3 stop_ save_ save_sample_conditions_4 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_4 _Sample_condition_list.Entry_ID 30889 _Sample_condition_list.ID 4 _Sample_condition_list.Name . _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 . mM 30889 4 pH 3.5 . pH 30889 4 pressure 1 . atm 30889 4 temperature 303 . K 30889 4 stop_ save_ save_sample_conditions_5 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_5 _Sample_condition_list.Entry_ID 30889 _Sample_condition_list.ID 5 _Sample_condition_list.Name . _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 . mM 30889 5 pH 3.5 . pH 30889 5 pressure 1 . atm 30889 5 temperature 308 . K 30889 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30889 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30889 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30889 1 'structure calculation' . 30889 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30889 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30889 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30889 2 'peak picking' . 30889 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30889 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30889 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30889 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 30889 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30889 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 900 . . . 30889 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 30889 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 5 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30889 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 30889 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 30889 1 H 1 water protons . . . . ppm 0.000 internal direct 1.0 . . . . . 30889 1 N 15 water protons . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30889 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 30889 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 TOCSY' . . . 30889 1 2 '2D 1H-1H NOESY' . . . 30889 1 3 '2D 1H-13C HSQC' . . . 30889 1 4 '2D 1H-15N HSQC' . . . 30889 1 5 '2D 1H-1H TOCSY' . . . 30889 1 6 '2D 1H-1H TOCSY' . . . 30889 1 7 '2D 1H-1H TOCSY' . . . 30889 1 8 '2D 1H-1H TOCSY' . . . 30889 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 H H 1 7.649 0.000 . . . . . A A 1 GLY H1 . 30889 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.610 0.000 . . . . . A A 1 GLY HA2 . 30889 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.300 0.000 . . . . . A A 1 GLY HA3 . 30889 1 4 . 1 . 1 1 1 GLY CA C 13 44.707 0.000 . . . . . A A 1 GLY CA . 30889 1 5 . 1 . 1 1 1 GLY N N 15 106.645 0.000 . . . . . A A 1 GLY N . 30889 1 6 . 1 . 1 2 2 PHE H H 1 7.979 0.000 . . . . . A A 2 PHE H . 30889 1 7 . 1 . 1 2 2 PHE HA H 1 4.547 0.000 . . . . . A A 2 PHE HA . 30889 1 8 . 1 . 1 2 2 PHE HB2 H 1 2.470 0.000 . . . . . A A 2 PHE HB2 . 30889 1 9 . 1 . 1 2 2 PHE HB3 H 1 2.328 0.000 . . . . . A A 2 PHE HB3 . 30889 1 10 . 1 . 1 2 2 PHE HD1 H 1 6.662 0.000 . . . . . A A 2 PHE HD1 . 30889 1 11 . 1 . 1 2 2 PHE HD2 H 1 6.662 0.000 . . . . . A A 2 PHE HD2 . 30889 1 12 . 1 . 1 2 2 PHE HE1 H 1 6.878 0.000 . . . . . A A 2 PHE HE1 . 30889 1 13 . 1 . 1 2 2 PHE HE2 H 1 6.878 0.000 . . . . . A A 2 PHE HE2 . 30889 1 14 . 1 . 1 2 2 PHE HZ H 1 6.911 0.004 . . . . . A A 2 PHE HZ . 30889 1 15 . 1 . 1 2 2 PHE CA C 13 57.681 0.000 . . . . . A A 2 PHE CA . 30889 1 16 . 1 . 1 2 2 PHE CB C 13 41.260 0.000 . . . . . A A 2 PHE CB . 30889 1 17 . 1 . 1 2 2 PHE N N 15 117.904 0.000 . . . . . A A 2 PHE N . 30889 1 18 . 1 . 1 3 3 CYS H H 1 7.937 0.000 . . . . . A A 3 CYS H . 30889 1 19 . 1 . 1 3 3 CYS HA H 1 5.329 0.000 . . . . . A A 3 CYS HA . 30889 1 20 . 1 . 1 3 3 CYS HB2 H 1 2.840 0.000 . . . . . A A 3 CYS HB2 . 30889 1 21 . 1 . 1 3 3 CYS HB3 H 1 2.646 0.000 . . . . . A A 3 CYS HB3 . 30889 1 22 . 1 . 1 3 3 CYS CA C 13 55.473 0.000 . . . . . A A 3 CYS CA . 30889 1 23 . 1 . 1 3 3 CYS CB C 13 39.279 0.000 . . . . . A A 3 CYS CB . 30889 1 24 . 1 . 1 3 3 CYS N N 15 122.168 0.000 . . . . . A A 3 CYS N . 30889 1 25 . 1 . 1 4 4 TRP H H 1 8.752 0.000 . . . . . A A 4 TRP H . 30889 1 26 . 1 . 1 4 4 TRP HA H 1 4.563 0.000 . . . . . A A 4 TRP HA . 30889 1 27 . 1 . 1 4 4 TRP HB2 H 1 3.066 0.000 . . . . . A A 4 TRP HB2 . 30889 1 28 . 1 . 1 4 4 TRP HB3 H 1 3.066 0.000 . . . . . A A 4 TRP HB3 . 30889 1 29 . 1 . 1 4 4 TRP HD1 H 1 7.176 0.000 . . . . . A A 4 TRP HD1 . 30889 1 30 . 1 . 1 4 4 TRP HE1 H 1 10.052 0.001 . . . . . A A 4 TRP HE1 . 30889 1 31 . 1 . 1 4 4 TRP HE3 H 1 7.600 0.001 . . . . . A A 4 TRP HE3 . 30889 1 32 . 1 . 1 4 4 TRP HZ2 H 1 7.409 0.000 . . . . . A A 4 TRP HZ2 . 30889 1 33 . 1 . 1 4 4 TRP HZ3 H 1 7.068 0.000 . . . . . A A 4 TRP HZ3 . 30889 1 34 . 1 . 1 4 4 TRP HH2 H 1 7.147 0.004 . . . . . A A 4 TRP HH2 . 30889 1 35 . 1 . 1 4 4 TRP CA C 13 56.611 0.000 . . . . . A A 4 TRP CA . 30889 1 36 . 1 . 1 4 4 TRP CB C 13 31.592 0.000 . . . . . A A 4 TRP CB . 30889 1 37 . 1 . 1 4 4 TRP N N 15 123.249 0.000 . . . . . A A 4 TRP N . 30889 1 38 . 1 . 1 5 5 GLN H H 1 8.469 0.000 . . . . . A A 5 GLN H . 30889 1 39 . 1 . 1 5 5 GLN HA H 1 3.349 0.000 . . . . . A A 5 GLN HA . 30889 1 40 . 1 . 1 5 5 GLN HB2 H 1 1.797 0.000 . . . . . A A 5 GLN HB2 . 30889 1 41 . 1 . 1 5 5 GLN HB3 H 1 1.721 0.000 . . . . . A A 5 GLN HB3 . 30889 1 42 . 1 . 1 5 5 GLN HG2 H 1 1.527 0.000 . . . . . A A 5 GLN HG2 . 30889 1 43 . 1 . 1 5 5 GLN HG3 H 1 1.527 0.000 . . . . . A A 5 GLN HG3 . 30889 1 44 . 1 . 1 5 5 GLN CA C 13 57.154 0.000 . . . . . A A 5 GLN CA . 30889 1 45 . 1 . 1 5 5 GLN CB C 13 26.082 0.000 . . . . . A A 5 GLN CB . 30889 1 46 . 1 . 1 5 5 GLN CG C 13 33.141 0.000 . . . . . A A 5 GLN CG . 30889 1 47 . 1 . 1 5 5 GLN N N 15 122.423 0.000 . . . . . A A 5 GLN N . 30889 1 48 . 1 . 1 6 6 HIS H H 1 8.194 0.001 . . . . . A A 6 HIS H . 30889 1 49 . 1 . 1 6 6 HIS HA H 1 4.379 0.000 . . . . . A A 6 HIS HA . 30889 1 50 . 1 . 1 6 6 HIS HB2 H 1 3.436 0.000 . . . . . A A 6 HIS HB2 . 30889 1 51 . 1 . 1 6 6 HIS HB3 H 1 3.290 0.000 . . . . . A A 6 HIS HB3 . 30889 1 52 . 1 . 1 6 6 HIS HD2 H 1 7.165 0.000 . . . . . A A 6 HIS HD2 . 30889 1 53 . 1 . 1 6 6 HIS HE1 H 1 8.512 0.007 . . . . . A A 6 HIS HE1 . 30889 1 54 . 1 . 1 6 6 HIS CA C 13 56.124 0.000 . . . . . A A 6 HIS CA . 30889 1 55 . 1 . 1 6 6 HIS CB C 13 27.472 0.000 . . . . . A A 6 HIS CB . 30889 1 56 . 1 . 1 6 6 HIS N N 15 112.638 0.000 . . . . . A A 6 HIS N . 30889 1 57 . 1 . 1 7 7 THR H H 1 8.000 0.000 . . . . . A A 7 THR H . 30889 1 58 . 1 . 1 7 7 THR HA H 1 4.477 0.000 . . . . . A A 7 THR HA . 30889 1 59 . 1 . 1 7 7 THR HB H 1 4.043 0.000 . . . . . A A 7 THR HB . 30889 1 60 . 1 . 1 7 7 THR HG21 H 1 1.150 0.000 . . . . . A A 7 THR HG21 . 30889 1 61 . 1 . 1 7 7 THR HG22 H 1 1.150 0.000 . . . . . A A 7 THR HG22 . 30889 1 62 . 1 . 1 7 7 THR HG23 H 1 1.150 0.000 . . . . . A A 7 THR HG23 . 30889 1 63 . 1 . 1 7 7 THR CA C 13 62.518 0.000 . . . . . A A 7 THR CA . 30889 1 64 . 1 . 1 7 7 THR CB C 13 70.249 0.000 . . . . . A A 7 THR CB . 30889 1 65 . 1 . 1 7 7 THR N N 15 116.745 0.000 . . . . . A A 7 THR N . 30889 1 66 . 1 . 1 8 8 CYS H H 1 8.548 0.000 . . . . . A A 8 CYS H . 30889 1 67 . 1 . 1 8 8 CYS HA H 1 5.348 0.000 . . . . . A A 8 CYS HA . 30889 1 68 . 1 . 1 8 8 CYS HB2 H 1 2.849 0.000 . . . . . A A 8 CYS HB2 . 30889 1 69 . 1 . 1 8 8 CYS HB3 H 1 2.849 0.000 . . . . . A A 8 CYS HB3 . 30889 1 70 . 1 . 1 8 8 CYS CA C 13 55.693 0.000 . . . . . A A 8 CYS CA . 30889 1 71 . 1 . 1 8 8 CYS CB C 13 46.797 0.000 . . . . . A A 8 CYS CB . 30889 1 72 . 1 . 1 8 8 CYS N N 15 123.111 0.000 . . . . . A A 8 CYS N . 30889 1 73 . 1 . 1 9 9 LEU H H 1 8.990 0.002 . . . . . A A 9 LEU H . 30889 1 74 . 1 . 1 9 9 LEU HA H 1 4.782 0.000 . . . . . A A 9 LEU HA . 30889 1 75 . 1 . 1 9 9 LEU HB2 H 1 1.653 0.000 . . . . . A A 9 LEU HB2 . 30889 1 76 . 1 . 1 9 9 LEU HB3 H 1 1.653 0.000 . . . . . A A 9 LEU HB3 . 30889 1 77 . 1 . 1 9 9 LEU HG H 1 1.488 0.000 . . . . . A A 9 LEU HG . 30889 1 78 . 1 . 1 9 9 LEU HD11 H 1 0.946 0.002 . . . . . A A 9 LEU HD11 . 30889 1 79 . 1 . 1 9 9 LEU HD12 H 1 0.946 0.002 . . . . . A A 9 LEU HD12 . 30889 1 80 . 1 . 1 9 9 LEU HD13 H 1 0.946 0.002 . . . . . A A 9 LEU HD13 . 30889 1 81 . 1 . 1 9 9 LEU HD21 H 1 0.883 0.003 . . . . . A A 9 LEU HD21 . 30889 1 82 . 1 . 1 9 9 LEU HD22 H 1 0.883 0.003 . . . . . A A 9 LEU HD22 . 30889 1 83 . 1 . 1 9 9 LEU HD23 H 1 0.883 0.003 . . . . . A A 9 LEU HD23 . 30889 1 84 . 1 . 1 9 9 LEU CA C 13 51.866 0.000 . . . . . A A 9 LEU CA . 30889 1 85 . 1 . 1 9 9 LEU CB C 13 42.881 0.000 . . . . . A A 9 LEU CB . 30889 1 86 . 1 . 1 9 9 LEU N N 15 124.113 0.000 . . . . . A A 9 LEU N . 30889 1 87 . 1 . 1 10 10 PRO HA H 1 4.521 0.000 . . . . . A A 10 PRO HA . 30889 1 88 . 1 . 1 10 10 PRO HB2 H 1 2.283 0.002 . . . . . A A 10 PRO HB2 . 30889 1 89 . 1 . 1 10 10 PRO HB3 H 1 2.097 0.000 . . . . . A A 10 PRO HB3 . 30889 1 90 . 1 . 1 10 10 PRO HG2 H 1 2.035 0.000 . . . . . A A 10 PRO HG2 . 30889 1 91 . 1 . 1 10 10 PRO HG3 H 1 1.978 0.000 . . . . . A A 10 PRO HG3 . 30889 1 92 . 1 . 1 10 10 PRO HD2 H 1 3.783 0.000 . . . . . A A 10 PRO HD2 . 30889 1 93 . 1 . 1 10 10 PRO HD3 H 1 3.688 0.000 . . . . . A A 10 PRO HD3 . 30889 1 94 . 1 . 1 10 10 PRO CA C 13 62.878 0.000 . . . . . A A 10 PRO CA . 30889 1 95 . 1 . 1 10 10 PRO CB C 13 32.309 0.000 . . . . . A A 10 PRO CB . 30889 1 96 . 1 . 1 10 10 PRO CD C 13 50.471 0.000 . . . . . A A 10 PRO CD . 30889 1 97 . 1 . 1 11 11 SER H H 1 7.737 0.000 . . . . . A A 11 SER H . 30889 1 98 . 1 . 1 11 11 SER HA H 1 4.405 0.000 . . . . . A A 11 SER HA . 30889 1 99 . 1 . 1 11 11 SER HB2 H 1 3.885 0.004 . . . . . A A 11 SER HB2 . 30889 1 100 . 1 . 1 11 11 SER HB3 H 1 3.804 0.000 . . . . . A A 11 SER HB3 . 30889 1 101 . 1 . 1 11 11 SER CA C 13 58.341 0.000 . . . . . A A 11 SER CA . 30889 1 102 . 1 . 1 11 11 SER CB C 13 63.930 0.000 . . . . . A A 11 SER CB . 30889 1 103 . 1 . 1 11 11 SER N N 15 109.828 0.000 . . . . . A A 11 SER N . 30889 1 104 . 1 . 1 12 12 GLY H H 1 7.708 0.000 . . . . . A A 12 GLY H . 30889 1 105 . 1 . 1 12 12 GLY HA2 H 1 3.862 0.005 . . . . . A A 12 GLY HA2 . 30889 1 106 . 1 . 1 12 12 GLY HA3 H 1 4.472 0.000 . . . . . A A 12 GLY HA3 . 30889 1 107 . 1 . 1 12 12 GLY CA C 13 44.561 0.000 . . . . . A A 12 GLY CA . 30889 1 108 . 1 . 1 12 12 GLY N N 15 108.610 0.000 . . . . . A A 12 GLY N . 30889 1 109 . 1 . 1 13 13 CYS H H 1 8.331 0.000 . . . . . A A 13 CYS H . 30889 1 110 . 1 . 1 13 13 CYS HA H 1 5.489 0.000 . . . . . A A 13 CYS HA . 30889 1 111 . 1 . 1 13 13 CYS HB2 H 1 3.081 0.007 . . . . . A A 13 CYS HB2 . 30889 1 112 . 1 . 1 13 13 CYS HB3 H 1 2.371 0.000 . . . . . A A 13 CYS HB3 . 30889 1 113 . 1 . 1 13 13 CYS CA C 13 55.596 0.000 . . . . . A A 13 CYS CA . 30889 1 114 . 1 . 1 13 13 CYS CB C 13 49.138 0.000 . . . . . A A 13 CYS CB . 30889 1 115 . 1 . 1 13 13 CYS N N 15 117.216 0.000 . . . . . A A 13 CYS N . 30889 1 116 . 1 . 1 14 14 ALA H H 1 8.826 0.001 . . . . . A A 14 ALA H . 30889 1 117 . 1 . 1 14 14 ALA HA H 1 4.340 0.003 . . . . . A A 14 ALA HA . 30889 1 118 . 1 . 1 14 14 ALA HB1 H 1 0.893 0.003 . . . . . A A 14 ALA HB1 . 30889 1 119 . 1 . 1 14 14 ALA HB2 H 1 0.893 0.003 . . . . . A A 14 ALA HB2 . 30889 1 120 . 1 . 1 14 14 ALA HB3 H 1 0.893 0.003 . . . . . A A 14 ALA HB3 . 30889 1 121 . 1 . 1 14 14 ALA CA C 13 51.241 0.000 . . . . . A A 14 ALA CA . 30889 1 122 . 1 . 1 14 14 ALA CB C 13 22.032 0.000 . . . . . A A 14 ALA CB . 30889 1 123 . 1 . 1 14 14 ALA N N 15 122.423 0.000 . . . . . A A 14 ALA N . 30889 1 124 . 1 . 1 15 15 ASP H H 1 8.071 0.002 . . . . . A A 15 ASP H . 30889 1 125 . 1 . 1 15 15 ASP HA H 1 4.808 0.000 . . . . . A A 15 ASP HA . 30889 1 126 . 1 . 1 15 15 ASP HB2 H 1 2.665 0.000 . . . . . A A 15 ASP HB2 . 30889 1 127 . 1 . 1 15 15 ASP HB3 H 1 2.548 0.000 . . . . . A A 15 ASP HB3 . 30889 1 128 . 1 . 1 15 15 ASP CA C 13 52.806 0.000 . . . . . A A 15 ASP CA . 30889 1 129 . 1 . 1 15 15 ASP CB C 13 39.720 0.000 . . . . . A A 15 ASP CB . 30889 1 130 . 1 . 1 15 15 ASP N N 15 117.865 0.000 . . . . . A A 15 ASP N . 30889 1 131 . 1 . 1 16 16 PHE H H 1 7.849 0.000 . . . . . A A 16 PHE H . 30889 1 132 . 1 . 1 16 16 PHE HA H 1 4.587 0.000 . . . . . A A 16 PHE HA . 30889 1 133 . 1 . 1 16 16 PHE HB2 H 1 3.074 0.000 . . . . . A A 16 PHE HB2 . 30889 1 134 . 1 . 1 16 16 PHE HB3 H 1 3.008 0.000 . . . . . A A 16 PHE HB3 . 30889 1 135 . 1 . 1 16 16 PHE HD1 H 1 7.269 0.000 . . . . . A A 16 PHE HD1 . 30889 1 136 . 1 . 1 16 16 PHE HD2 H 1 7.269 0.000 . . . . . A A 16 PHE HD2 . 30889 1 137 . 1 . 1 16 16 PHE HE1 H 1 7.098 0.001 . . . . . A A 16 PHE HE1 . 30889 1 138 . 1 . 1 16 16 PHE HE2 H 1 7.098 0.001 . . . . . A A 16 PHE HE2 . 30889 1 139 . 1 . 1 16 16 PHE HZ H 1 6.955 0.000 . . . . . A A 16 PHE HZ . 30889 1 140 . 1 . 1 16 16 PHE CA C 13 56.506 0.000 . . . . . A A 16 PHE CA . 30889 1 141 . 1 . 1 16 16 PHE CB C 13 38.320 0.000 . . . . . A A 16 PHE CB . 30889 1 142 . 1 . 1 16 16 PHE N N 15 123.131 0.000 . . . . . A A 16 PHE N . 30889 1 143 . 1 . 1 17 17 PRO HA H 1 4.463 0.000 . . . . . A A 17 PRO HA . 30889 1 144 . 1 . 1 17 17 PRO HB2 H 1 2.508 0.000 . . . . . A A 17 PRO HB2 . 30889 1 145 . 1 . 1 17 17 PRO HB3 H 1 1.960 0.004 . . . . . A A 17 PRO HB3 . 30889 1 146 . 1 . 1 17 17 PRO HG2 H 1 2.158 0.000 . . . . . A A 17 PRO HG2 . 30889 1 147 . 1 . 1 17 17 PRO HG3 H 1 2.086 0.004 . . . . . A A 17 PRO HG3 . 30889 1 148 . 1 . 1 17 17 PRO HD2 H 1 3.928 0.000 . . . . . A A 17 PRO HD2 . 30889 1 149 . 1 . 1 17 17 PRO HD3 H 1 3.720 0.000 . . . . . A A 17 PRO HD3 . 30889 1 150 . 1 . 1 17 17 PRO CA C 13 62.173 0.000 . . . . . A A 17 PRO CA . 30889 1 151 . 1 . 1 17 17 PRO CB C 13 32.180 0.000 . . . . . A A 17 PRO CB . 30889 1 152 . 1 . 1 17 17 PRO CG C 13 27.794 0.000 . . . . . A A 17 PRO CG . 30889 1 153 . 1 . 1 17 17 PRO CD C 13 50.368 0.000 . . . . . A A 17 PRO CD . 30889 1 154 . 1 . 1 18 18 TRP H H 1 8.766 0.002 . . . . . A A 18 TRP H . 30889 1 155 . 1 . 1 18 18 TRP HA H 1 4.304 0.000 . . . . . A A 18 TRP HA . 30889 1 156 . 1 . 1 18 18 TRP HB2 H 1 3.358 0.000 . . . . . A A 18 TRP HB2 . 30889 1 157 . 1 . 1 18 18 TRP HB3 H 1 3.198 0.000 . . . . . A A 18 TRP HB3 . 30889 1 158 . 1 . 1 18 18 TRP HD1 H 1 7.314 0.000 . . . . . A A 18 TRP HD1 . 30889 1 159 . 1 . 1 18 18 TRP HE1 H 1 10.270 0.000 . . . . . A A 18 TRP HE1 . 30889 1 160 . 1 . 1 18 18 TRP HE3 H 1 7.463 0.000 . . . . . A A 18 TRP HE3 . 30889 1 161 . 1 . 1 18 18 TRP HZ2 H 1 7.508 0.000 . . . . . A A 18 TRP HZ2 . 30889 1 162 . 1 . 1 18 18 TRP HZ3 H 1 7.134 0.000 . . . . . A A 18 TRP HZ3 . 30889 1 163 . 1 . 1 18 18 TRP HH2 H 1 7.239 0.002 . . . . . A A 18 TRP HH2 . 30889 1 164 . 1 . 1 18 18 TRP CA C 13 57.358 0.000 . . . . . A A 18 TRP CA . 30889 1 165 . 1 . 1 18 18 TRP CB C 13 29.109 0.000 . . . . . A A 18 TRP CB . 30889 1 166 . 1 . 1 18 18 TRP N N 15 126.000 0.000 . . . . . A A 18 TRP N . 30889 1 167 . 1 . 1 19 19 PRO HA H 1 3.327 0.000 . . . . . A A 19 PRO HA . 30889 1 168 . 1 . 1 19 19 PRO HB2 H 1 1.619 0.000 . . . . . A A 19 PRO HB2 . 30889 1 169 . 1 . 1 19 19 PRO HB3 H 1 0.197 0.001 . . . . . A A 19 PRO HB3 . 30889 1 170 . 1 . 1 19 19 PRO HG2 H 1 1.425 0.000 . . . . . A A 19 PRO HG2 . 30889 1 171 . 1 . 1 19 19 PRO HG3 H 1 1.217 0.000 . . . . . A A 19 PRO HG3 . 30889 1 172 . 1 . 1 19 19 PRO HD2 H 1 3.254 0.004 . . . . . A A 19 PRO HD2 . 30889 1 173 . 1 . 1 19 19 PRO HD3 H 1 3.185 0.000 . . . . . A A 19 PRO HD3 . 30889 1 174 . 1 . 1 19 19 PRO CA C 13 63.127 0.000 . . . . . A A 19 PRO CA . 30889 1 175 . 1 . 1 19 19 PRO CB C 13 32.263 0.000 . . . . . A A 19 PRO CB . 30889 1 176 . 1 . 1 19 19 PRO CG C 13 23.794 0.000 . . . . . A A 19 PRO CG . 30889 1 177 . 1 . 1 19 19 PRO CD C 13 49.320 0.000 . . . . . A A 19 PRO CD . 30889 1 178 . 1 . 1 20 20 VAL H H 1 8.306 0.000 . . . . . A A 20 VAL H . 30889 1 179 . 1 . 1 20 20 VAL HA H 1 3.500 0.000 . . . . . A A 20 VAL HA . 30889 1 180 . 1 . 1 20 20 VAL HB H 1 2.000 0.000 . . . . . A A 20 VAL HB . 30889 1 181 . 1 . 1 20 20 VAL HG11 H 1 0.738 0.000 . . . . . A A 20 VAL HG11 . 30889 1 182 . 1 . 1 20 20 VAL HG12 H 1 0.738 0.000 . . . . . A A 20 VAL HG12 . 30889 1 183 . 1 . 1 20 20 VAL HG13 H 1 0.738 0.000 . . . . . A A 20 VAL HG13 . 30889 1 184 . 1 . 1 20 20 VAL HG21 H 1 0.699 0.000 . . . . . A A 20 VAL HG21 . 30889 1 185 . 1 . 1 20 20 VAL HG22 H 1 0.699 0.000 . . . . . A A 20 VAL HG22 . 30889 1 186 . 1 . 1 20 20 VAL HG23 H 1 0.699 0.000 . . . . . A A 20 VAL HG23 . 30889 1 187 . 1 . 1 20 20 VAL CA C 13 65.925 0.000 . . . . . A A 20 VAL CA . 30889 1 188 . 1 . 1 20 20 VAL CB C 13 27.072 0.000 . . . . . A A 20 VAL CB . 30889 1 189 . 1 . 1 20 20 VAL N N 15 127.493 0.000 . . . . . A A 20 VAL N . 30889 1 190 . 1 . 1 21 21 GLY H H 1 6.692 0.000 . . . . . A A 21 GLY H . 30889 1 191 . 1 . 1 21 21 GLY HA2 H 1 3.861 0.000 . . . . . A A 21 GLY HA2 . 30889 1 192 . 1 . 1 21 21 GLY HA3 H 1 3.915 0.000 . . . . . A A 21 GLY HA3 . 30889 1 193 . 1 . 1 21 21 GLY CA C 13 45.806 0.000 . . . . . A A 21 GLY CA . 30889 1 194 . 1 . 1 21 21 GLY N N 15 105.082 0.000 . . . . . A A 21 GLY N . 30889 1 195 . 1 . 1 22 22 HIS H H 1 8.442 0.000 . . . . . A A 22 HIS H . 30889 1 196 . 1 . 1 22 22 HIS HA H 1 5.144 0.000 . . . . . A A 22 HIS HA . 30889 1 197 . 1 . 1 22 22 HIS HB2 H 1 3.160 0.000 . . . . . A A 22 HIS HB2 . 30889 1 198 . 1 . 1 22 22 HIS HB3 H 1 3.160 0.000 . . . . . A A 22 HIS HB3 . 30889 1 199 . 1 . 1 22 22 HIS HD2 H 1 7.200 0.002 . . . . . A A 22 HIS HD2 . 30889 1 200 . 1 . 1 22 22 HIS HE1 H 1 8.502 0.000 . . . . . A A 22 HIS HE1 . 30889 1 201 . 1 . 1 22 22 HIS CA C 13 56.413 0.000 . . . . . A A 22 HIS CA . 30889 1 202 . 1 . 1 22 22 HIS CB C 13 28.421 0.000 . . . . . A A 22 HIS CB . 30889 1 203 . 1 . 1 22 22 HIS N N 15 121.146 0.000 . . . . . A A 22 HIS N . 30889 1 204 . 1 . 1 23 23 GLN H H 1 8.623 0.000 . . . . . A A 23 GLN H . 30889 1 205 . 1 . 1 23 23 GLN HA H 1 4.450 0.000 . . . . . A A 23 GLN HA . 30889 1 206 . 1 . 1 23 23 GLN HB2 H 1 1.686 0.000 . . . . . A A 23 GLN HB2 . 30889 1 207 . 1 . 1 23 23 GLN HB3 H 1 1.527 0.000 . . . . . A A 23 GLN HB3 . 30889 1 208 . 1 . 1 23 23 GLN HG2 H 1 2.139 0.000 . . . . . A A 23 GLN HG2 . 30889 1 209 . 1 . 1 23 23 GLN HG3 H 1 1.867 0.000 . . . . . A A 23 GLN HG3 . 30889 1 210 . 1 . 1 23 23 GLN HE21 H 1 7.128 0.000 . . . . . A A 23 GLN HE21 . 30889 1 211 . 1 . 1 23 23 GLN HE22 H 1 6.526 0.000 . . . . . A A 23 GLN HE22 . 30889 1 212 . 1 . 1 23 23 GLN CA C 13 62.878 0.000 . . . . . A A 23 GLN CA . 30889 1 213 . 1 . 1 23 23 GLN CB C 13 33.102 0.000 . . . . . A A 23 GLN CB . 30889 1 214 . 1 . 1 23 23 GLN CG C 13 32.765 0.000 . . . . . A A 23 GLN CG . 30889 1 215 . 1 . 1 23 23 GLN N N 15 124.939 0.000 . . . . . A A 23 GLN N . 30889 1 216 . 1 . 1 24 24 CYS H H 1 8.242 0.000 . . . . . A A 24 CYS H . 30889 1 217 . 1 . 1 24 24 CYS HA H 1 4.938 0.000 . . . . . A A 24 CYS HA . 30889 1 218 . 1 . 1 24 24 CYS HB2 H 1 2.783 0.000 . . . . . A A 24 CYS HB2 . 30889 1 219 . 1 . 1 24 24 CYS HB3 H 1 2.783 0.000 . . . . . A A 24 CYS HB3 . 30889 1 220 . 1 . 1 24 24 CYS CA C 13 55.566 0.000 . . . . . A A 24 CYS CA . 30889 1 221 . 1 . 1 24 24 CYS CB C 13 46.840 0.000 . . . . . A A 24 CYS CB . 30889 1 222 . 1 . 1 24 24 CYS N N 15 117.884 0.000 . . . . . A A 24 CYS N . 30889 1 223 . 1 . 1 25 25 PHE H H 1 8.554 0.000 . . . . . A A 25 PHE H . 30889 1 224 . 1 . 1 25 25 PHE HA H 1 5.057 0.000 . . . . . A A 25 PHE HA . 30889 1 225 . 1 . 1 25 25 PHE HB2 H 1 3.029 0.000 . . . . . A A 25 PHE HB2 . 30889 1 226 . 1 . 1 25 25 PHE HB3 H 1 2.995 0.000 . . . . . A A 25 PHE HB3 . 30889 1 227 . 1 . 1 25 25 PHE HD1 H 1 7.136 0.000 . . . . . A A 25 PHE HD1 . 30889 1 228 . 1 . 1 25 25 PHE HD2 H 1 7.136 0.000 . . . . . A A 25 PHE HD2 . 30889 1 229 . 1 . 1 25 25 PHE HE1 H 1 6.917 0.000 . . . . . A A 25 PHE HE1 . 30889 1 230 . 1 . 1 25 25 PHE HE2 H 1 6.917 0.000 . . . . . A A 25 PHE HE2 . 30889 1 231 . 1 . 1 25 25 PHE HZ H 1 6.682 0.012 . . . . . A A 25 PHE HZ . 30889 1 232 . 1 . 1 25 25 PHE CA C 13 54.416 0.000 . . . . . A A 25 PHE CA . 30889 1 233 . 1 . 1 25 25 PHE CB C 13 39.389 0.000 . . . . . A A 25 PHE CB . 30889 1 234 . 1 . 1 25 25 PHE N N 15 120.360 0.000 . . . . . A A 25 PHE N . 30889 1 235 . 1 . 1 26 26 PRO HA H 1 4.415 0.000 . . . . . A A 26 PRO HA . 30889 1 236 . 1 . 1 26 26 PRO HB2 H 1 2.013 0.000 . . . . . A A 26 PRO HB2 . 30889 1 237 . 1 . 1 26 26 PRO HB3 H 1 2.013 0.000 . . . . . A A 26 PRO HB3 . 30889 1 238 . 1 . 1 26 26 PRO HG2 H 1 2.352 0.002 . . . . . A A 26 PRO HG2 . 30889 1 239 . 1 . 1 26 26 PRO HG3 H 1 2.352 0.002 . . . . . A A 26 PRO HG3 . 30889 1 240 . 1 . 1 26 26 PRO HD2 H 1 3.900 0.000 . . . . . A A 26 PRO HD2 . 30889 1 241 . 1 . 1 26 26 PRO HD3 H 1 3.574 0.000 . . . . . A A 26 PRO HD3 . 30889 1 242 . 1 . 1 26 26 PRO CA C 13 64.670 0.000 . . . . . A A 26 PRO CA . 30889 1 243 . 1 . 1 26 26 PRO CB C 13 31.726 0.000 . . . . . A A 26 PRO CB . 30889 1 244 . 1 . 1 26 26 PRO CG C 13 31.957 0.000 . . . . . A A 26 PRO CG . 30889 1 245 . 1 . 1 26 26 PRO CD C 13 50.722 0.000 . . . . . A A 26 PRO CD . 30889 1 246 . 1 . 1 27 27 ASP H H 1 8.731 0.000 . . . . . A A 27 ASP H . 30889 1 247 . 1 . 1 27 27 ASP HA H 1 5.073 0.000 . . . . . A A 27 ASP HA . 30889 1 248 . 1 . 1 27 27 ASP HB2 H 1 3.106 0.000 . . . . . A A 27 ASP HB2 . 30889 1 249 . 1 . 1 27 27 ASP HB3 H 1 2.761 0.000 . . . . . A A 27 ASP HB3 . 30889 1 250 . 1 . 1 27 27 ASP CA C 13 52.026 0.000 . . . . . A A 27 ASP CA . 30889 1 251 . 1 . 1 27 27 ASP CB C 13 39.197 0.000 . . . . . A A 27 ASP CB . 30889 1 stop_ save_