data_30827 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30827 _Entry.Title ; Solution NMR structure of the dimeric form of the cyclic plant protein PDP-23 in H2O ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-21 _Entry.Accession_date 2020-12-21 _Entry.Last_release_date 2021-01-21 _Entry.Original_release_date 2021-01-21 _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. . . 30827 2 K. Rosengren K. J. . . 30827 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30827 'macrocyclic peptide' . 30827 'paws derived peptide' . 30827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 54 30827 '15N chemical shifts' 23 30827 '1H chemical shifts' 172 30827 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 . . 2021-09-21 2020-12-21 update BMRB 'update entry citation' 30827 1 . . 2021-01-25 2020-12-21 original author 'original release' 30827 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7L51 'BMRB Entry Tracking System' 30827 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30827 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34040741 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A chameleonic macrocyclic peptide with drug delivery applications ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 12 _Citation.Journal_issue 19 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 6670 _Citation.Page_last 6683 _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 C. Payne C. D. . . 30827 1 2 B. Franke B. . . . 30827 1 3 M. Fisher M. F. . . 30827 1 4 F. Hajiaghaalipour F. . . . 30827 1 5 C. McAleese C. E. . . 30827 1 6 A. Song A. . . . 30827 1 7 C. Eliasson C. . . . 30827 1 8 J. Zhang J. . . . 30827 1 9 A. Jayasena A. S. . . 30827 1 10 G. Vadlamani G. . . . 30827 1 11 R. Clark R. J. . . 30827 1 12 R. Minchin R. F. . . 30827 1 13 J. Mylne J. S. . . 30827 1 14 K. Rosengren K. J. . . 30827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30827 _Assembly.ID 1 _Assembly.Name 'Cyclic plant protein PDP-23' _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 . . . . . . 30827 1 2 unit_2 1 $entity_1 B B yes . . . . . . 30827 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 . . . . . . . . . . . . 30827 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . . . 30827 1 3 disulfide single . 2 . 1 CYS 3 3 SG . 2 . 1 CYS 8 8 SG . . . . . . . . . . . . 30827 1 4 disulfide single . 2 . 1 CYS 14 14 SG . 2 . 1 CYS 25 25 SG . . . . . . . . . . . . 30827 1 5 covalent single . 1 . 1 GLY 1 1 N . 1 . 1 ASP 28 28 C . . . . . . . . . . . . 30827 1 6 covalent single . 2 . 1 GLY 1 1 N . 2 . 1 ASP 28 28 C . . . . . . . . . . . . 30827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30827 _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,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GFCWHHSCVPSGTCADFPWP LGHQCFPD ; _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 28 _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 3135.512 _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 . 30827 1 2 . PHE . 30827 1 3 . CYS . 30827 1 4 . TRP . 30827 1 5 . HIS . 30827 1 6 . HIS . 30827 1 7 . SER . 30827 1 8 . CYS . 30827 1 9 . VAL . 30827 1 10 . PRO . 30827 1 11 . SER . 30827 1 12 . GLY . 30827 1 13 . THR . 30827 1 14 . CYS . 30827 1 15 . ALA . 30827 1 16 . ASP . 30827 1 17 . PHE . 30827 1 18 . PRO . 30827 1 19 . TRP . 30827 1 20 . PRO . 30827 1 21 . LEU . 30827 1 22 . GLY . 30827 1 23 . HIS . 30827 1 24 . GLN . 30827 1 25 . CYS . 30827 1 26 . PHE . 30827 1 27 . PRO . 30827 1 28 . ASP . 30827 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 30827 1 . PHE 2 2 30827 1 . CYS 3 3 30827 1 . TRP 4 4 30827 1 . HIS 5 5 30827 1 . HIS 6 6 30827 1 . SER 7 7 30827 1 . CYS 8 8 30827 1 . VAL 9 9 30827 1 . PRO 10 10 30827 1 . SER 11 11 30827 1 . GLY 12 12 30827 1 . THR 13 13 30827 1 . CYS 14 14 30827 1 . ALA 15 15 30827 1 . ASP 16 16 30827 1 . PHE 17 17 30827 1 . PRO 18 18 30827 1 . TRP 19 19 30827 1 . PRO 20 20 30827 1 . LEU 21 21 30827 1 . GLY 22 22 30827 1 . HIS 23 23 30827 1 . GLN 24 24 30827 1 . CYS 25 25 30827 1 . PHE 26 26 30827 1 . PRO 27 27 30827 1 . ASP 28 28 30827 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 30827 _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 . 34245 organism . 'Zinnia elegans' 'garden zinnia' . . Eukaryota Viridiplantae Zinnia elegans . . . . . . . . . . . . . 30827 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 30827 _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' . . . . . . . . . . . . . . . . 30827 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30827 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '2 mg/mL PDP-23, 90% H2O/10% D2O' _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 PDP-23 'natural abundance' . . 1 $entity_1 . . 2 . . mg/mL . . . . 30827 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 30827 _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 30827 1 pH 5 . pH 30827 1 pressure 1 . atm 30827 1 temperature 298 . K 30827 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 30827 _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 30827 2 pH 5 . pH 30827 2 pressure 1 . atm 30827 2 temperature 308 . K 30827 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 30827 _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 30827 3 pH 5 . pH 30827 3 pressure 1 . atm 30827 3 temperature 303 . K 30827 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 30827 _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 30827 4 pH 5 . pH 30827 4 pressure 1 . atm 30827 4 temperature 293 . K 30827 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 30827 _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 30827 5 pH 5 . pH 30827 5 pressure 1 . atm 30827 5 temperature 288 . K 30827 5 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30827 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30827 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30827 1 processing . 30827 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30827 _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' . . 30827 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30827 2 'peak picking' . 30827 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30827 _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' . . 30827 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30827 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30827 _Software.ID 4 _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' . . 30827 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30827 4 'structure calculation' . 30827 4 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 30827 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30827 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _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 30827 _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 HD' . 700 . . . 30827 1 2 NMR_spectrometer_2 Bruker 'AVANCE III HD' . 600 . . . 30827 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 30827 _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 1D no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30827 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30827 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 30827 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30827 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30827 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30827 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 5 $sample_conditions_5 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30827 1 8 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 4 $sample_conditions_4 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30827 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30827 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 30827 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.251449530 . . . . . 30827 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 30827 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 30827 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 30827 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $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 1D . . . 30827 1 2 '2D 1H-1H TOCSY' . . . 30827 1 3 '2D 1H-1H NOESY' . . . 30827 1 4 '2D 1H-15N HSQC' . . . 30827 1 5 '2D 1H-13C HSQC' . . . 30827 1 6 '2D 1H-1H TOCSY' . . . 30827 1 7 '2D 1H-1H TOCSY' . . . 30827 1 8 '2D 1H-1H TOCSY' . . . 30827 1 9 '2D 1H-1H TOCSY' . . . 30827 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 7.737 0.000 . . . . . A A 1 GLY H1 . 30827 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.534 0.000 . . . . . A A 1 GLY HA2 . 30827 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.499 0.000 . . . . . A A 1 GLY HA3 . 30827 1 4 . 1 . 1 1 1 GLY CA C 13 44.204 0.000 . . . . . A A 1 GLY CA . 30827 1 5 . 1 . 1 1 1 GLY N N 15 107.236 0.000 . . . . . A A 1 GLY N . 30827 1 6 . 1 . 1 2 2 PHE H H 1 7.562 0.000 . . . . . A A 2 PHE H . 30827 1 7 . 1 . 1 2 2 PHE HA H 1 4.510 0.000 . . . . . A A 2 PHE HA . 30827 1 8 . 1 . 1 2 2 PHE HB2 H 1 2.253 0.000 . . . . . A A 2 PHE HB2 . 30827 1 9 . 1 . 1 2 2 PHE HB3 H 1 1.754 0.000 . . . . . A A 2 PHE HB3 . 30827 1 10 . 1 . 1 2 2 PHE HD1 H 1 6.318 0.000 . . . . . A A 2 PHE HD1 . 30827 1 11 . 1 . 1 2 2 PHE HD2 H 1 6.318 0.000 . . . . . A A 2 PHE HD2 . 30827 1 12 . 1 . 1 2 2 PHE HE1 H 1 6.731 0.000 . . . . . A A 2 PHE HE1 . 30827 1 13 . 1 . 1 2 2 PHE HE2 H 1 6.731 0.000 . . . . . A A 2 PHE HE2 . 30827 1 14 . 1 . 1 2 2 PHE CA C 13 58.582 0.000 . . . . . A A 2 PHE CA . 30827 1 15 . 1 . 1 2 2 PHE CB C 13 42.008 0.000 . . . . . A A 2 PHE CB . 30827 1 16 . 1 . 1 2 2 PHE N N 15 118.484 0.000 . . . . . A A 2 PHE N . 30827 1 17 . 1 . 1 3 3 CYS H H 1 7.519 0.000 . . . . . A A 3 CYS H . 30827 1 18 . 1 . 1 3 3 CYS HA H 1 5.137 0.000 . . . . . A A 3 CYS HA . 30827 1 19 . 1 . 1 3 3 CYS HB2 H 1 2.616 0.000 . . . . . A A 3 CYS HB2 . 30827 1 20 . 1 . 1 3 3 CYS HB3 H 1 2.369 0.000 . . . . . A A 3 CYS HB3 . 30827 1 21 . 1 . 1 3 3 CYS CA C 13 55.085 0.000 . . . . . A A 3 CYS CA . 30827 1 22 . 1 . 1 3 3 CYS N N 15 124.000 0.000 . . . . . A A 3 CYS N . 30827 1 23 . 1 . 1 4 4 TRP H H 1 8.773 0.000 . . . . . A A 4 TRP H . 30827 1 24 . 1 . 1 4 4 TRP HA H 1 4.495 0.000 . . . . . A A 4 TRP HA . 30827 1 25 . 1 . 1 4 4 TRP HB2 H 1 2.775 0.000 . . . . . A A 4 TRP HB2 . 30827 1 26 . 1 . 1 4 4 TRP HB3 H 1 2.712 0.000 . . . . . A A 4 TRP HB3 . 30827 1 27 . 1 . 1 4 4 TRP HD1 H 1 6.687 0.000 . . . . . A A 4 TRP HD1 . 30827 1 28 . 1 . 1 4 4 TRP HE1 H 1 9.865 0.000 . . . . . A A 4 TRP HE1 . 30827 1 29 . 1 . 1 4 4 TRP HE3 H 1 7.662 0.000 . . . . . A A 4 TRP HE3 . 30827 1 30 . 1 . 1 4 4 TRP HZ2 H 1 7.616 0.000 . . . . . A A 4 TRP HZ2 . 30827 1 31 . 1 . 1 4 4 TRP HZ3 H 1 7.363 0.000 . . . . . A A 4 TRP HZ3 . 30827 1 32 . 1 . 1 4 4 TRP HH2 H 1 7.522 0.000 . . . . . A A 4 TRP HH2 . 30827 1 33 . 1 . 1 4 4 TRP CA C 13 56.056 0.000 . . . . . A A 4 TRP CA . 30827 1 34 . 1 . 1 4 4 TRP CB C 13 32.972 0.000 . . . . . A A 4 TRP CB . 30827 1 35 . 1 . 1 4 4 TRP N N 15 122.710 0.000 . . . . . A A 4 TRP N . 30827 1 36 . 1 . 1 5 5 HIS H H 1 8.685 0.000 . . . . . A A 5 HIS H . 30827 1 37 . 1 . 1 5 5 HIS HA H 1 3.725 0.000 . . . . . A A 5 HIS HA . 30827 1 38 . 1 . 1 5 5 HIS HB2 H 1 3.092 0.000 . . . . . A A 5 HIS HB2 . 30827 1 39 . 1 . 1 5 5 HIS HB3 H 1 2.931 0.000 . . . . . A A 5 HIS HB3 . 30827 1 40 . 1 . 1 5 5 HIS HD2 H 1 6.298 0.000 . . . . . A A 5 HIS HD2 . 30827 1 41 . 1 . 1 5 5 HIS HE1 H 1 8.497 0.000 . . . . . A A 5 HIS HE1 . 30827 1 42 . 1 . 1 5 5 HIS CA C 13 55.730 0.000 . . . . . A A 5 HIS CA . 30827 1 43 . 1 . 1 5 5 HIS CB C 13 26.323 0.003 . . . . . A A 5 HIS CB . 30827 1 44 . 1 . 1 5 5 HIS N N 15 123.749 0.000 . . . . . A A 5 HIS N . 30827 1 45 . 1 . 1 6 6 HIS H H 1 8.611 0.000 . . . . . A A 6 HIS H . 30827 1 46 . 1 . 1 6 6 HIS HA H 1 4.049 0.000 . . . . . A A 6 HIS HA . 30827 1 47 . 1 . 1 6 6 HIS HB2 H 1 3.446 0.002 . . . . . A A 6 HIS HB2 . 30827 1 48 . 1 . 1 6 6 HIS HB3 H 1 3.446 0.002 . . . . . A A 6 HIS HB3 . 30827 1 49 . 1 . 1 6 6 HIS HD2 H 1 7.110 0.004 . . . . . A A 6 HIS HD2 . 30827 1 50 . 1 . 1 6 6 HIS HE1 H 1 8.498 0.000 . . . . . A A 6 HIS HE1 . 30827 1 51 . 1 . 1 6 6 HIS CA C 13 57.183 0.000 . . . . . A A 6 HIS CA . 30827 1 52 . 1 . 1 6 6 HIS CB C 13 26.878 0.000 . . . . . A A 6 HIS CB . 30827 1 53 . 1 . 1 6 6 HIS N N 15 109.069 0.000 . . . . . A A 6 HIS N . 30827 1 54 . 1 . 1 7 7 SER H H 1 7.672 0.000 . . . . . A A 7 SER H . 30827 1 55 . 1 . 1 7 7 SER HA H 1 4.682 0.000 . . . . . A A 7 SER HA . 30827 1 56 . 1 . 1 7 7 SER HB2 H 1 3.657 0.000 . . . . . A A 7 SER HB2 . 30827 1 57 . 1 . 1 7 7 SER HB3 H 1 3.559 0.000 . . . . . A A 7 SER HB3 . 30827 1 58 . 1 . 1 7 7 SER CB C 13 64.633 0.000 . . . . . A A 7 SER CB . 30827 1 59 . 1 . 1 7 7 SER N N 15 116.755 0.000 . . . . . A A 7 SER N . 30827 1 60 . 1 . 1 8 8 CYS H H 1 8.540 0.000 . . . . . A A 8 CYS H . 30827 1 61 . 1 . 1 8 8 CYS HA H 1 5.629 0.000 . . . . . A A 8 CYS HA . 30827 1 62 . 1 . 1 8 8 CYS HB2 H 1 2.843 0.000 . . . . . A A 8 CYS HB2 . 30827 1 63 . 1 . 1 8 8 CYS HB3 H 1 2.843 0.000 . . . . . A A 8 CYS HB3 . 30827 1 64 . 1 . 1 8 8 CYS CA C 13 55.629 0.000 . . . . . A A 8 CYS CA . 30827 1 65 . 1 . 1 8 8 CYS N N 15 121.898 0.000 . . . . . A A 8 CYS N . 30827 1 66 . 1 . 1 9 9 VAL H H 1 8.934 0.001 . . . . . A A 9 VAL H . 30827 1 67 . 1 . 1 9 9 VAL HA H 1 4.839 0.000 . . . . . A A 9 VAL HA . 30827 1 68 . 1 . 1 9 9 VAL HB H 1 2.513 0.000 . . . . . A A 9 VAL HB . 30827 1 69 . 1 . 1 9 9 VAL HG11 H 1 0.992 0.000 . . . . . A A 9 VAL HG11 . 30827 1 70 . 1 . 1 9 9 VAL HG12 H 1 0.992 0.000 . . . . . A A 9 VAL HG12 . 30827 1 71 . 1 . 1 9 9 VAL HG13 H 1 0.992 0.000 . . . . . A A 9 VAL HG13 . 30827 1 72 . 1 . 1 9 9 VAL HG21 H 1 0.975 0.000 . . . . . A A 9 VAL HG21 . 30827 1 73 . 1 . 1 9 9 VAL HG22 H 1 0.975 0.000 . . . . . A A 9 VAL HG22 . 30827 1 74 . 1 . 1 9 9 VAL HG23 H 1 0.975 0.000 . . . . . A A 9 VAL HG23 . 30827 1 75 . 1 . 1 9 9 VAL N N 15 113.314 0.000 . . . . . A A 9 VAL N . 30827 1 76 . 1 . 1 10 10 PRO HA H 1 4.645 0.000 . . . . . A A 10 PRO HA . 30827 1 77 . 1 . 1 10 10 PRO HB2 H 1 2.456 0.000 . . . . . A A 10 PRO HB2 . 30827 1 78 . 1 . 1 10 10 PRO HB3 H 1 2.113 0.000 . . . . . A A 10 PRO HB3 . 30827 1 79 . 1 . 1 10 10 PRO HG2 H 1 2.134 0.000 . . . . . A A 10 PRO HG2 . 30827 1 80 . 1 . 1 10 10 PRO HG3 H 1 2.009 0.000 . . . . . A A 10 PRO HG3 . 30827 1 81 . 1 . 1 10 10 PRO HD2 H 1 3.916 0.000 . . . . . A A 10 PRO HD2 . 30827 1 82 . 1 . 1 10 10 PRO HD3 H 1 3.683 0.000 . . . . . A A 10 PRO HD3 . 30827 1 83 . 1 . 1 10 10 PRO CB C 13 32.393 0.000 . . . . . A A 10 PRO CB . 30827 1 84 . 1 . 1 10 10 PRO CG C 13 27.330 0.000 . . . . . A A 10 PRO CG . 30827 1 85 . 1 . 1 10 10 PRO CD C 13 51.466 0.000 . . . . . A A 10 PRO CD . 30827 1 86 . 1 . 1 11 11 SER H H 1 8.814 0.000 . . . . . A A 11 SER H . 30827 1 87 . 1 . 1 11 11 SER HA H 1 4.129 0.000 . . . . . A A 11 SER HA . 30827 1 88 . 1 . 1 11 11 SER HB2 H 1 3.959 0.000 . . . . . A A 11 SER HB2 . 30827 1 89 . 1 . 1 11 11 SER HB3 H 1 3.917 0.000 . . . . . A A 11 SER HB3 . 30827 1 90 . 1 . 1 11 11 SER CA C 13 60.244 0.000 . . . . . A A 11 SER CA . 30827 1 91 . 1 . 1 11 11 SER CB C 13 63.238 0.000 . . . . . A A 11 SER CB . 30827 1 92 . 1 . 1 11 11 SER N N 15 117.186 0.000 . . . . . A A 11 SER N . 30827 1 93 . 1 . 1 12 12 GLY H H 1 8.641 0.000 . . . . . A A 12 GLY H . 30827 1 94 . 1 . 1 12 12 GLY HA2 H 1 3.659 0.000 . . . . . A A 12 GLY HA2 . 30827 1 95 . 1 . 1 12 12 GLY HA3 H 1 4.366 0.000 . . . . . A A 12 GLY HA3 . 30827 1 96 . 1 . 1 12 12 GLY CA C 13 44.996 0.000 . . . . . A A 12 GLY CA . 30827 1 97 . 1 . 1 12 12 GLY N N 15 112.720 0.000 . . . . . A A 12 GLY N . 30827 1 98 . 1 . 1 13 13 THR H H 1 7.601 0.000 . . . . . A A 13 THR H . 30827 1 99 . 1 . 1 13 13 THR HA H 1 4.239 0.000 . . . . . A A 13 THR HA . 30827 1 100 . 1 . 1 13 13 THR HB H 1 4.129 0.000 . . . . . A A 13 THR HB . 30827 1 101 . 1 . 1 13 13 THR HG21 H 1 1.429 0.000 . . . . . A A 13 THR HG21 . 30827 1 102 . 1 . 1 13 13 THR HG22 H 1 1.429 0.000 . . . . . A A 13 THR HG22 . 30827 1 103 . 1 . 1 13 13 THR HG23 H 1 1.429 0.000 . . . . . A A 13 THR HG23 . 30827 1 104 . 1 . 1 13 13 THR CA C 13 64.320 0.000 . . . . . A A 13 THR CA . 30827 1 105 . 1 . 1 13 13 THR CB C 13 70.417 0.000 . . . . . A A 13 THR CB . 30827 1 106 . 1 . 1 13 13 THR N N 15 115.185 0.000 . . . . . A A 13 THR N . 30827 1 107 . 1 . 1 14 14 CYS H H 1 8.702 0.000 . . . . . A A 14 CYS H . 30827 1 108 . 1 . 1 14 14 CYS HA H 1 5.450 0.000 . . . . . A A 14 CYS HA . 30827 1 109 . 1 . 1 14 14 CYS HB2 H 1 3.025 0.000 . . . . . A A 14 CYS HB2 . 30827 1 110 . 1 . 1 14 14 CYS HB3 H 1 1.936 0.005 . . . . . A A 14 CYS HB3 . 30827 1 111 . 1 . 1 14 14 CYS CA C 13 55.990 0.000 . . . . . A A 14 CYS CA . 30827 1 112 . 1 . 1 14 14 CYS CB C 13 49.734 0.000 . . . . . A A 14 CYS CB . 30827 1 113 . 1 . 1 14 14 CYS N N 15 122.013 0.000 . . . . . A A 14 CYS N . 30827 1 114 . 1 . 1 15 15 ALA H H 1 8.960 0.000 . . . . . A A 15 ALA H . 30827 1 115 . 1 . 1 15 15 ALA HA H 1 4.339 0.000 . . . . . A A 15 ALA HA . 30827 1 116 . 1 . 1 15 15 ALA HB1 H 1 0.280 0.000 . . . . . A A 15 ALA HB1 . 30827 1 117 . 1 . 1 15 15 ALA HB2 H 1 0.280 0.000 . . . . . A A 15 ALA HB2 . 30827 1 118 . 1 . 1 15 15 ALA HB3 H 1 0.280 0.000 . . . . . A A 15 ALA HB3 . 30827 1 119 . 1 . 1 15 15 ALA CA C 13 50.749 0.000 . . . . . A A 15 ALA CA . 30827 1 120 . 1 . 1 15 15 ALA CB C 13 22.934 0.000 . . . . . A A 15 ALA CB . 30827 1 121 . 1 . 1 15 15 ALA N N 15 122.232 0.000 . . . . . A A 15 ALA N . 30827 1 122 . 1 . 1 16 16 ASP H H 1 8.090 0.000 . . . . . A A 16 ASP H . 30827 1 123 . 1 . 1 16 16 ASP HA H 1 5.003 0.000 . . . . . A A 16 ASP HA . 30827 1 124 . 1 . 1 16 16 ASP HB2 H 1 2.575 0.000 . . . . . A A 16 ASP HB2 . 30827 1 125 . 1 . 1 16 16 ASP HB3 H 1 2.451 0.000 . . . . . A A 16 ASP HB3 . 30827 1 126 . 1 . 1 16 16 ASP CA C 13 54.080 0.000 . . . . . A A 16 ASP CA . 30827 1 127 . 1 . 1 16 16 ASP CB C 13 41.601 0.000 . . . . . A A 16 ASP CB . 30827 1 128 . 1 . 1 16 16 ASP N N 15 118.181 0.000 . . . . . A A 16 ASP N . 30827 1 129 . 1 . 1 17 17 PHE H H 1 8.332 0.000 . . . . . A A 17 PHE H . 30827 1 130 . 1 . 1 17 17 PHE HA H 1 4.645 0.000 . . . . . A A 17 PHE HA . 30827 1 131 . 1 . 1 17 17 PHE HB2 H 1 3.322 0.000 . . . . . A A 17 PHE HB2 . 30827 1 132 . 1 . 1 17 17 PHE HB3 H 1 2.908 0.000 . . . . . A A 17 PHE HB3 . 30827 1 133 . 1 . 1 17 17 PHE HD1 H 1 7.004 0.000 . . . . . A A 17 PHE HD1 . 30827 1 134 . 1 . 1 17 17 PHE HD2 H 1 7.004 0.000 . . . . . A A 17 PHE HD2 . 30827 1 135 . 1 . 1 17 17 PHE HE1 H 1 6.483 0.000 . . . . . A A 17 PHE HE1 . 30827 1 136 . 1 . 1 17 17 PHE HE2 H 1 6.483 0.000 . . . . . A A 17 PHE HE2 . 30827 1 137 . 1 . 1 17 17 PHE HZ H 1 6.248 0.000 . . . . . A A 17 PHE HZ . 30827 1 138 . 1 . 1 17 17 PHE CB C 13 41.129 0.000 . . . . . A A 17 PHE CB . 30827 1 139 . 1 . 1 17 17 PHE N N 15 124.075 0.000 . . . . . A A 17 PHE N . 30827 1 140 . 1 . 1 18 18 PRO HA H 1 4.713 0.000 . . . . . A A 18 PRO HA . 30827 1 141 . 1 . 1 18 18 PRO HB2 H 1 2.646 0.000 . . . . . A A 18 PRO HB2 . 30827 1 142 . 1 . 1 18 18 PRO HB3 H 1 2.110 0.000 . . . . . A A 18 PRO HB3 . 30827 1 143 . 1 . 1 18 18 PRO HG2 H 1 2.300 0.000 . . . . . A A 18 PRO HG2 . 30827 1 144 . 1 . 1 18 18 PRO HG3 H 1 2.238 0.000 . . . . . A A 18 PRO HG3 . 30827 1 145 . 1 . 1 18 18 PRO HD2 H 1 4.129 0.000 . . . . . A A 18 PRO HD2 . 30827 1 146 . 1 . 1 18 18 PRO HD3 H 1 3.600 0.000 . . . . . A A 18 PRO HD3 . 30827 1 147 . 1 . 1 18 18 PRO CB C 13 32.231 0.000 . . . . . A A 18 PRO CB . 30827 1 148 . 1 . 1 18 18 PRO CG C 13 28.062 0.000 . . . . . A A 18 PRO CG . 30827 1 149 . 1 . 1 18 18 PRO CD C 13 50.488 0.003 . . . . . A A 18 PRO CD . 30827 1 150 . 1 . 1 19 19 TRP H H 1 8.882 0.000 . . . . . A A 19 TRP H . 30827 1 151 . 1 . 1 19 19 TRP HA H 1 4.259 0.000 . . . . . A A 19 TRP HA . 30827 1 152 . 1 . 1 19 19 TRP HB2 H 1 3.412 0.000 . . . . . A A 19 TRP HB2 . 30827 1 153 . 1 . 1 19 19 TRP HB3 H 1 3.266 0.000 . . . . . A A 19 TRP HB3 . 30827 1 154 . 1 . 1 19 19 TRP HD1 H 1 7.359 0.000 . . . . . A A 19 TRP HD1 . 30827 1 155 . 1 . 1 19 19 TRP HE1 H 1 10.312 0.000 . . . . . A A 19 TRP HE1 . 30827 1 156 . 1 . 1 19 19 TRP HE3 H 1 7.497 0.000 . . . . . A A 19 TRP HE3 . 30827 1 157 . 1 . 1 19 19 TRP HZ2 H 1 7.556 0.000 . . . . . A A 19 TRP HZ2 . 30827 1 158 . 1 . 1 19 19 TRP HZ3 H 1 7.192 0.000 . . . . . A A 19 TRP HZ3 . 30827 1 159 . 1 . 1 19 19 TRP HH2 H 1 7.285 0.000 . . . . . A A 19 TRP HH2 . 30827 1 160 . 1 . 1 19 19 TRP CA C 13 57.671 0.000 . . . . . A A 19 TRP CA . 30827 1 161 . 1 . 1 19 19 TRP CB C 13 29.132 0.000 . . . . . A A 19 TRP CB . 30827 1 162 . 1 . 1 19 19 TRP N N 15 125.491 0.000 . . . . . A A 19 TRP N . 30827 1 163 . 1 . 1 20 20 PRO HA H 1 3.327 0.000 . . . . . A A 20 PRO HA . 30827 1 164 . 1 . 1 20 20 PRO HB2 H 1 1.578 0.000 . . . . . A A 20 PRO HB2 . 30827 1 165 . 1 . 1 20 20 PRO HB3 H 1 0.491 0.000 . . . . . A A 20 PRO HB3 . 30827 1 166 . 1 . 1 20 20 PRO HG2 H 1 1.237 0.000 . . . . . A A 20 PRO HG2 . 30827 1 167 . 1 . 1 20 20 PRO HG3 H 1 1.564 0.000 . . . . . A A 20 PRO HG3 . 30827 1 168 . 1 . 1 20 20 PRO HD2 H 1 3.386 0.000 . . . . . A A 20 PRO HD2 . 30827 1 169 . 1 . 1 20 20 PRO HD3 H 1 3.223 0.000 . . . . . A A 20 PRO HD3 . 30827 1 170 . 1 . 1 20 20 PRO CA C 13 62.897 0.000 . . . . . A A 20 PRO CA . 30827 1 171 . 1 . 1 20 20 PRO CB C 13 33.375 0.000 . . . . . A A 20 PRO CB . 30827 1 172 . 1 . 1 20 20 PRO CG C 13 24.538 0.000 . . . . . A A 20 PRO CG . 30827 1 173 . 1 . 1 20 20 PRO CD C 13 50.493 0.002 . . . . . A A 20 PRO CD . 30827 1 174 . 1 . 1 21 21 LEU H H 1 7.610 0.000 . . . . . A A 21 LEU H . 30827 1 175 . 1 . 1 21 21 LEU HA H 1 4.115 0.000 . . . . . A A 21 LEU HA . 30827 1 176 . 1 . 1 21 21 LEU HB2 H 1 1.396 0.000 . . . . . A A 21 LEU HB2 . 30827 1 177 . 1 . 1 21 21 LEU HB3 H 1 1.125 0.000 . . . . . A A 21 LEU HB3 . 30827 1 178 . 1 . 1 21 21 LEU HG H 1 1.182 0.000 . . . . . A A 21 LEU HG . 30827 1 179 . 1 . 1 21 21 LEU HD11 H 1 0.558 0.000 . . . . . A A 21 LEU HD11 . 30827 1 180 . 1 . 1 21 21 LEU HD12 H 1 0.558 0.000 . . . . . A A 21 LEU HD12 . 30827 1 181 . 1 . 1 21 21 LEU HD13 H 1 0.558 0.000 . . . . . A A 21 LEU HD13 . 30827 1 182 . 1 . 1 21 21 LEU HD21 H 1 0.453 0.000 . . . . . A A 21 LEU HD21 . 30827 1 183 . 1 . 1 21 21 LEU HD22 H 1 0.453 0.000 . . . . . A A 21 LEU HD22 . 30827 1 184 . 1 . 1 21 21 LEU HD23 H 1 0.453 0.000 . . . . . A A 21 LEU HD23 . 30827 1 185 . 1 . 1 21 21 LEU CA C 13 57.235 0.000 . . . . . A A 21 LEU CA . 30827 1 186 . 1 . 1 21 21 LEU CB C 13 43.329 0.000 . . . . . A A 21 LEU CB . 30827 1 187 . 1 . 1 21 21 LEU CG C 13 27.858 0.000 . . . . . A A 21 LEU CG . 30827 1 188 . 1 . 1 21 21 LEU N N 15 126.273 0.000 . . . . . A A 21 LEU N . 30827 1 189 . 1 . 1 22 22 GLY H H 1 7.050 0.000 . . . . . A A 22 GLY H . 30827 1 190 . 1 . 1 22 22 GLY HA2 H 1 3.916 0.000 . . . . . A A 22 GLY HA2 . 30827 1 191 . 1 . 1 22 22 GLY HA3 H 1 3.681 0.000 . . . . . A A 22 GLY HA3 . 30827 1 192 . 1 . 1 22 22 GLY CA C 13 46.155 0.000 . . . . . A A 22 GLY CA . 30827 1 193 . 1 . 1 22 22 GLY N N 15 106.261 0.000 . . . . . A A 22 GLY N . 30827 1 194 . 1 . 1 23 23 HIS H H 1 8.548 0.000 . . . . . A A 23 HIS H . 30827 1 195 . 1 . 1 23 23 HIS HA H 1 5.029 0.000 . . . . . A A 23 HIS HA . 30827 1 196 . 1 . 1 23 23 HIS HB2 H 1 3.285 0.000 . . . . . A A 23 HIS HB2 . 30827 1 197 . 1 . 1 23 23 HIS HB3 H 1 3.087 0.000 . . . . . A A 23 HIS HB3 . 30827 1 198 . 1 . 1 23 23 HIS HD2 H 1 7.249 0.000 . . . . . A A 23 HIS HD2 . 30827 1 199 . 1 . 1 23 23 HIS HE1 H 1 8.588 0.000 . . . . . A A 23 HIS HE1 . 30827 1 200 . 1 . 1 23 23 HIS CA C 13 56.496 0.000 . . . . . A A 23 HIS CA . 30827 1 201 . 1 . 1 23 23 HIS CB C 13 29.235 0.000 . . . . . A A 23 HIS CB . 30827 1 202 . 1 . 1 23 23 HIS N N 15 123.275 0.000 . . . . . A A 23 HIS N . 30827 1 203 . 1 . 1 24 24 GLN H H 1 8.605 0.000 . . . . . A A 24 GLN H . 30827 1 204 . 1 . 1 24 24 GLN HA H 1 4.319 0.000 . . . . . A A 24 GLN HA . 30827 1 205 . 1 . 1 24 24 GLN HB2 H 1 1.395 0.000 . . . . . A A 24 GLN HB2 . 30827 1 206 . 1 . 1 24 24 GLN HB3 H 1 1.602 0.000 . . . . . A A 24 GLN HB3 . 30827 1 207 . 1 . 1 24 24 GLN HG2 H 1 1.944 0.000 . . . . . A A 24 GLN HG2 . 30827 1 208 . 1 . 1 24 24 GLN HG3 H 1 1.401 0.000 . . . . . A A 24 GLN HG3 . 30827 1 209 . 1 . 1 24 24 GLN HE21 H 1 7.731 0.000 . . . . . A A 24 GLN HE21 . 30827 1 210 . 1 . 1 24 24 GLN HE22 H 1 6.703 0.000 . . . . . A A 24 GLN HE22 . 30827 1 211 . 1 . 1 24 24 GLN CA C 13 53.801 0.000 . . . . . A A 24 GLN CA . 30827 1 212 . 1 . 1 24 24 GLN CB C 13 32.301 0.000 . . . . . A A 24 GLN CB . 30827 1 213 . 1 . 1 24 24 GLN CG C 13 32.969 0.000 . . . . . A A 24 GLN CG . 30827 1 214 . 1 . 1 24 24 GLN N N 15 127.548 0.000 . . . . . A A 24 GLN N . 30827 1 215 . 1 . 1 25 25 CYS H H 1 8.311 0.000 . . . . . A A 25 CYS H . 30827 1 216 . 1 . 1 25 25 CYS HA H 1 4.921 0.000 . . . . . A A 25 CYS HA . 30827 1 217 . 1 . 1 25 25 CYS HB2 H 1 2.737 0.000 . . . . . A A 25 CYS HB2 . 30827 1 218 . 1 . 1 25 25 CYS HB3 H 1 2.692 0.000 . . . . . A A 25 CYS HB3 . 30827 1 219 . 1 . 1 25 25 CYS CB C 13 46.662 0.008 . . . . . A A 25 CYS CB . 30827 1 220 . 1 . 1 25 25 CYS N N 15 118.939 0.000 . . . . . A A 25 CYS N . 30827 1 221 . 1 . 1 26 26 PHE H H 1 8.579 0.000 . . . . . A A 26 PHE H . 30827 1 222 . 1 . 1 26 26 PHE HA H 1 5.114 0.000 . . . . . A A 26 PHE HA . 30827 1 223 . 1 . 1 26 26 PHE HB2 H 1 2.935 0.000 . . . . . A A 26 PHE HB2 . 30827 1 224 . 1 . 1 26 26 PHE HB3 H 1 2.838 0.000 . . . . . A A 26 PHE HB3 . 30827 1 225 . 1 . 1 26 26 PHE HD1 H 1 6.886 0.000 . . . . . A A 26 PHE HD1 . 30827 1 226 . 1 . 1 26 26 PHE HD2 H 1 6.886 0.000 . . . . . A A 26 PHE HD2 . 30827 1 227 . 1 . 1 26 26 PHE HE1 H 1 5.963 0.000 . . . . . A A 26 PHE HE1 . 30827 1 228 . 1 . 1 26 26 PHE HE2 H 1 5.963 0.000 . . . . . A A 26 PHE HE2 . 30827 1 229 . 1 . 1 26 26 PHE HZ H 1 6.140 0.000 . . . . . A A 26 PHE HZ . 30827 1 230 . 1 . 1 26 26 PHE CA C 13 55.969 0.000 . . . . . A A 26 PHE CA . 30827 1 231 . 1 . 1 26 26 PHE CB C 13 38.409 0.000 . . . . . A A 26 PHE CB . 30827 1 232 . 1 . 1 26 26 PHE N N 15 119.649 0.000 . . . . . A A 26 PHE N . 30827 1 233 . 1 . 1 27 27 PRO HA H 1 4.383 0.000 . . . . . A A 27 PRO HA . 30827 1 234 . 1 . 1 27 27 PRO HB2 H 1 2.469 0.000 . . . . . A A 27 PRO HB2 . 30827 1 235 . 1 . 1 27 27 PRO HB3 H 1 2.106 0.001 . . . . . A A 27 PRO HB3 . 30827 1 236 . 1 . 1 27 27 PRO HG2 H 1 2.187 0.000 . . . . . A A 27 PRO HG2 . 30827 1 237 . 1 . 1 27 27 PRO HG3 H 1 2.153 0.000 . . . . . A A 27 PRO HG3 . 30827 1 238 . 1 . 1 27 27 PRO HD2 H 1 4.228 0.000 . . . . . A A 27 PRO HD2 . 30827 1 239 . 1 . 1 27 27 PRO HD3 H 1 3.932 0.000 . . . . . A A 27 PRO HD3 . 30827 1 240 . 1 . 1 27 27 PRO CA C 13 65.583 0.000 . . . . . A A 27 PRO CA . 30827 1 241 . 1 . 1 27 27 PRO CB C 13 33.707 0.000 . . . . . A A 27 PRO CB . 30827 1 242 . 1 . 1 27 27 PRO CG C 13 27.356 0.000 . . . . . A A 27 PRO CG . 30827 1 243 . 1 . 1 27 27 PRO CD C 13 51.530 0.000 . . . . . A A 27 PRO CD . 30827 1 244 . 1 . 1 28 28 ASP H H 1 9.213 0.000 . . . . . A A 28 ASP H . 30827 1 245 . 1 . 1 28 28 ASP HA H 1 5.277 0.000 . . . . . A A 28 ASP HA . 30827 1 246 . 1 . 1 28 28 ASP HB2 H 1 3.170 0.000 . . . . . A A 28 ASP HB2 . 30827 1 247 . 1 . 1 28 28 ASP HB3 H 1 2.752 0.000 . . . . . A A 28 ASP HB3 . 30827 1 248 . 1 . 1 28 28 ASP CA C 13 52.917 0.000 . . . . . A A 28 ASP CA . 30827 1 249 . 1 . 1 28 28 ASP CB C 13 40.974 0.000 . . . . . A A 28 ASP CB . 30827 1 stop_ save_