data_30935 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30935 _Entry.Title ; NMR Solution structure of linear [T20K]kalataB1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-07-14 _Entry.Accession_date 2021-07-14 _Entry.Last_release_date 2021-07-30 _Entry.Original_release_date 2021-07-30 _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 P. Harvey P. J. . . 30935 2 D. Craik D. J. . . 30935 3 C. Gruber C. W. . . 30935 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'BIOSYNTHETIC PROTEIN' . 30935 'linear peptide acyclotide' . 30935 'peptide cyclotide' . 30935 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30935 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 30935 '15N chemical shifts' 24 30935 '1H chemical shifts' 167 30935 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 . . 2022-04-11 2021-07-14 update BMRB 'update entry citation' 30935 1 . . 2021-10-13 2021-07-14 original author 'original release' 30935 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7RFA 'BMRB Entry Tracking System' 30935 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30935 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34592097 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Importance of the Cyclic Cystine Knot Structural Motif for Immunosuppressive Effects of Cyclotides ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS. Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 16 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 2373 _Citation.Page_last 2386 _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 Roland Hellinger R. . . . 30935 1 2 Edin Muratspahic E. . . . 30935 1 3 Seema Devi S. . . . 30935 1 4 Johannes Koehbach J. . . . 30935 1 5 Mina Vasileva M. . . . 30935 1 6 Peta Harvey P. J. . . 30935 1 7 David Craik D. J. . . 30935 1 8 Carsten Grundemann C. . . . 30935 1 9 Christian Gruber C. W. . . 30935 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30935 _Assembly.ID 1 _Assembly.Name Kalata-B4 _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 . . . . . . 30935 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 6 6 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 30935 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 22 22 SG . . . . . . . . . . . . 30935 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . . . 30935 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30935 _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 ; NGLPVCGETCVGGTCNTPGC KCSWPVCTR ; _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 29 _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 T20K _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2945.421 _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 . ASN . 30935 1 2 . GLY . 30935 1 3 . LEU . 30935 1 4 . PRO . 30935 1 5 . VAL . 30935 1 6 . CYS . 30935 1 7 . GLY . 30935 1 8 . GLU . 30935 1 9 . THR . 30935 1 10 . CYS . 30935 1 11 . VAL . 30935 1 12 . GLY . 30935 1 13 . GLY . 30935 1 14 . THR . 30935 1 15 . CYS . 30935 1 16 . ASN . 30935 1 17 . THR . 30935 1 18 . PRO . 30935 1 19 . GLY . 30935 1 20 . CYS . 30935 1 21 . LYS . 30935 1 22 . CYS . 30935 1 23 . SER . 30935 1 24 . TRP . 30935 1 25 . PRO . 30935 1 26 . VAL . 30935 1 27 . CYS . 30935 1 28 . THR . 30935 1 29 . ARG . 30935 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 . ASN 1 1 30935 1 . GLY 2 2 30935 1 . LEU 3 3 30935 1 . PRO 4 4 30935 1 . VAL 5 5 30935 1 . CYS 6 6 30935 1 . GLY 7 7 30935 1 . GLU 8 8 30935 1 . THR 9 9 30935 1 . CYS 10 10 30935 1 . VAL 11 11 30935 1 . GLY 12 12 30935 1 . GLY 13 13 30935 1 . THR 14 14 30935 1 . CYS 15 15 30935 1 . ASN 16 16 30935 1 . THR 17 17 30935 1 . PRO 18 18 30935 1 . GLY 19 19 30935 1 . CYS 20 20 30935 1 . LYS 21 21 30935 1 . CYS 22 22 30935 1 . SER 23 23 30935 1 . TRP 24 24 30935 1 . PRO 25 25 30935 1 . VAL 26 26 30935 1 . CYS 27 27 30935 1 . THR 28 28 30935 1 . ARG 29 29 30935 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 30935 _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 . 60225 organism . 'Oldenlandia affinis' 'Oldenlandia affinis' . . Eukaryota Viridiplantae Oldenlandia affinis . . . . . . . . . . . . . 30935 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 30935 _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' . . . . . . . . . . . . . . . . 30935 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30935 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM peptide, 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 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30935 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30935 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM peptide, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 peptide 'natural abundance' . . 1 $entity_1 . . 1.0 . . mM . . . . 30935 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 30935 _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 pH 3.3 . pH 30935 1 pressure 1 . atm 30935 1 temperature 298 . K 30935 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30935 _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' . . 30935 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30935 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30935 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30935 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30935 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30935 _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' . . 30935 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30935 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30935 _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' . . 30935 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30935 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 30935 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _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 30935 _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' . 600 . . . 30935 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 30935 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30935 1 2 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30935 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30935 1 4 '2D TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30935 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30935 1 6 '2D 1H-1H ECOSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30935 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 30935 _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 . . . . . 30935 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . 30935 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329118 . . . . . 30935 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 30935 _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 '2D TOCSY' . . . 30935 1 2 '2D NOESY' . . . 30935 1 3 '2D 1H-15N HSQC' . . . 30935 1 4 '2D TOCSY' . . . 30935 1 5 '2D 1H-13C HSQC aliphatic' . . . 30935 1 6 '2D 1H-1H ECOSY' . . . 30935 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 ASN HA H 1 4.380 0.001 . 1 . . . . A 1 ASN HA . 30935 1 2 . 1 . 1 1 1 ASN HB2 H 1 2.995 0.001 . 2 . . . . A 1 ASN HB2 . 30935 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.941 0.003 . 2 . . . . A 1 ASN HB3 . 30935 1 4 . 1 . 1 1 1 ASN CA C 13 52.565 0.000 . 1 . . . . A 1 ASN CA . 30935 1 5 . 1 . 1 1 1 ASN CB C 13 37.632 0.014 . 1 . . . . A 1 ASN CB . 30935 1 6 . 1 . 1 2 2 GLY H H 1 8.655 0.002 . 1 . . . . A 2 GLY H . 30935 1 7 . 1 . 1 2 2 GLY HA2 H 1 4.028 0.004 . 2 . . . . A 2 GLY HA2 . 30935 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.993 0.004 . 2 . . . . A 2 GLY HA3 . 30935 1 9 . 1 . 1 2 2 GLY CA C 13 44.747 0.009 . 1 . . . . A 2 GLY CA . 30935 1 10 . 1 . 1 2 2 GLY N N 15 109.532 0.000 . 1 . . . . A 2 GLY N . 30935 1 11 . 1 . 1 3 3 LEU H H 1 8.288 0.002 . 1 . . . . A 3 LEU H . 30935 1 12 . 1 . 1 3 3 LEU HA H 1 4.618 0.004 . 1 . . . . A 3 LEU HA . 30935 1 13 . 1 . 1 3 3 LEU HB2 H 1 1.599 0.002 . 2 . . . . A 3 LEU HB2 . 30935 1 14 . 1 . 1 3 3 LEU HB3 H 1 1.433 0.002 . 2 . . . . A 3 LEU HB3 . 30935 1 15 . 1 . 1 3 3 LEU HG H 1 1.678 0.001 . 1 . . . . A 3 LEU HG . 30935 1 16 . 1 . 1 3 3 LEU HD11 H 1 0.925 0.003 . . . . . . A 3 LEU HD11 . 30935 1 17 . 1 . 1 3 3 LEU HD12 H 1 0.925 0.003 . . . . . . A 3 LEU HD12 . 30935 1 18 . 1 . 1 3 3 LEU HD13 H 1 0.925 0.003 . . . . . . A 3 LEU HD13 . 30935 1 19 . 1 . 1 3 3 LEU HD21 H 1 0.921 0.002 . . . . . . A 3 LEU HD21 . 30935 1 20 . 1 . 1 3 3 LEU HD22 H 1 0.921 0.002 . . . . . . A 3 LEU HD22 . 30935 1 21 . 1 . 1 3 3 LEU HD23 H 1 0.921 0.002 . . . . . . A 3 LEU HD23 . 30935 1 22 . 1 . 1 3 3 LEU CA C 13 52.985 0.000 . 1 . . . . A 3 LEU CA . 30935 1 23 . 1 . 1 3 3 LEU CB C 13 41.810 0.007 . 1 . . . . A 3 LEU CB . 30935 1 24 . 1 . 1 3 3 LEU CG C 13 27.064 0.000 . 1 . . . . A 3 LEU CG . 30935 1 25 . 1 . 1 3 3 LEU CD1 C 13 25.256 0.000 . 2 . . . . A 3 LEU CD1 . 30935 1 26 . 1 . 1 3 3 LEU CD2 C 13 23.159 0.000 . 2 . . . . A 3 LEU CD2 . 30935 1 27 . 1 . 1 3 3 LEU N N 15 123.090 0.000 . 1 . . . . A 3 LEU N . 30935 1 28 . 1 . 1 4 4 PRO HA H 1 4.464 0.003 . 1 . . . . A 4 PRO HA . 30935 1 29 . 1 . 1 4 4 PRO HB2 H 1 2.278 0.002 . 2 . . . . A 4 PRO HB2 . 30935 1 30 . 1 . 1 4 4 PRO HB3 H 1 1.861 0.006 . 2 . . . . A 4 PRO HB3 . 30935 1 31 . 1 . 1 4 4 PRO HG2 H 1 2.039 0.005 . 2 . . . . A 4 PRO HG2 . 30935 1 32 . 1 . 1 4 4 PRO HG3 H 1 2.039 0.005 . 2 . . . . A 4 PRO HG3 . 30935 1 33 . 1 . 1 4 4 PRO HD2 H 1 3.861 0.001 . 2 . . . . A 4 PRO HD2 . 30935 1 34 . 1 . 1 4 4 PRO HD3 H 1 3.598 0.003 . 2 . . . . A 4 PRO HD3 . 30935 1 35 . 1 . 1 4 4 PRO CA C 13 62.899 0.000 . 1 . . . . A 4 PRO CA . 30935 1 36 . 1 . 1 4 4 PRO CB C 13 31.854 0.019 . 1 . . . . A 4 PRO CB . 30935 1 37 . 1 . 1 4 4 PRO CD C 13 50.575 0.001 . 1 . . . . A 4 PRO CD . 30935 1 38 . 1 . 1 5 5 VAL H H 1 8.255 0.003 . 1 . . . . A 5 VAL H . 30935 1 39 . 1 . 1 5 5 VAL HA H 1 4.106 0.007 . 1 . . . . A 5 VAL HA . 30935 1 40 . 1 . 1 5 5 VAL HB H 1 2.128 0.009 . 1 . . . . A 5 VAL HB . 30935 1 41 . 1 . 1 5 5 VAL HG11 H 1 0.963 0.004 . . . . . . A 5 VAL HG11 . 30935 1 42 . 1 . 1 5 5 VAL HG12 H 1 0.963 0.004 . . . . . . A 5 VAL HG12 . 30935 1 43 . 1 . 1 5 5 VAL HG13 H 1 0.963 0.004 . . . . . . A 5 VAL HG13 . 30935 1 44 . 1 . 1 5 5 VAL HG21 H 1 0.963 0.004 . . . . . . A 5 VAL HG21 . 30935 1 45 . 1 . 1 5 5 VAL HG22 H 1 0.963 0.004 . . . . . . A 5 VAL HG22 . 30935 1 46 . 1 . 1 5 5 VAL HG23 H 1 0.963 0.004 . . . . . . A 5 VAL HG23 . 30935 1 47 . 1 . 1 5 5 VAL CA C 13 62.188 0.000 . 1 . . . . A 5 VAL CA . 30935 1 48 . 1 . 1 5 5 VAL CB C 13 32.590 0.000 . 1 . . . . A 5 VAL CB . 30935 1 49 . 1 . 1 5 5 VAL CG1 C 13 21.361 0.000 . 2 . . . . A 5 VAL CG1 . 30935 1 50 . 1 . 1 5 5 VAL CG2 C 13 21.361 0.000 . 2 . . . . A 5 VAL CG2 . 30935 1 51 . 1 . 1 5 5 VAL N N 15 120.081 0.000 . 1 . . . . A 5 VAL N . 30935 1 52 . 1 . 1 6 6 CYS H H 1 8.510 0.002 . 1 . . . . A 6 CYS H . 30935 1 53 . 1 . 1 6 6 CYS HA H 1 4.891 0.008 . 1 . . . . A 6 CYS HA . 30935 1 54 . 1 . 1 6 6 CYS HB2 H 1 2.871 0.002 . 2 . . . . A 6 CYS HB2 . 30935 1 55 . 1 . 1 6 6 CYS HB3 H 1 2.816 0.002 . 2 . . . . A 6 CYS HB3 . 30935 1 56 . 1 . 1 6 6 CYS CB C 13 41.090 0.010 . 1 . . . . A 6 CYS CB . 30935 1 57 . 1 . 1 6 6 CYS N N 15 121.453 0.000 . 1 . . . . A 6 CYS N . 30935 1 58 . 1 . 1 7 7 GLY H H 1 8.096 0.003 . 1 . . . . A 7 GLY H . 30935 1 59 . 1 . 1 7 7 GLY HA2 H 1 4.058 0.003 . 2 . . . . A 7 GLY HA2 . 30935 1 60 . 1 . 1 7 7 GLY HA3 H 1 3.803 0.001 . 2 . . . . A 7 GLY HA3 . 30935 1 61 . 1 . 1 7 7 GLY CA C 13 45.882 0.055 . 1 . . . . A 7 GLY CA . 30935 1 62 . 1 . 1 7 7 GLY N N 15 108.638 0.000 . 1 . . . . A 7 GLY N . 30935 1 63 . 1 . 1 8 8 GLU H H 1 8.110 0.004 . 1 . . . . A 8 GLU H . 30935 1 64 . 1 . 1 8 8 GLU HA H 1 4.478 0.006 . 1 . . . . A 8 GLU HA . 30935 1 65 . 1 . 1 8 8 GLU HB2 H 1 2.170 0.002 . 2 . . . . A 8 GLU HB2 . 30935 1 66 . 1 . 1 8 8 GLU HB3 H 1 2.062 0.001 . 2 . . . . A 8 GLU HB3 . 30935 1 67 . 1 . 1 8 8 GLU HG2 H 1 2.544 0.005 . 2 . . . . A 8 GLU HG2 . 30935 1 68 . 1 . 1 8 8 GLU HG3 H 1 2.500 0.008 . 2 . . . . A 8 GLU HG3 . 30935 1 69 . 1 . 1 8 8 GLU CA C 13 55.757 0.000 . 1 . . . . A 8 GLU CA . 30935 1 70 . 1 . 1 8 8 GLU CB C 13 30.299 0.014 . 1 . . . . A 8 GLU CB . 30935 1 71 . 1 . 1 8 8 GLU CG C 13 35.120 0.000 . 1 . . . . A 8 GLU CG . 30935 1 72 . 1 . 1 9 9 THR H H 1 8.327 0.002 . 1 . . . . A 9 THR H . 30935 1 73 . 1 . 1 9 9 THR HA H 1 4.535 0.003 . 1 . . . . A 9 THR HA . 30935 1 74 . 1 . 1 9 9 THR HB H 1 4.238 0.005 . 1 . . . . A 9 THR HB . 30935 1 75 . 1 . 1 9 9 THR HG21 H 1 1.235 0.004 . . . . . . A 9 THR HG21 . 30935 1 76 . 1 . 1 9 9 THR HG22 H 1 1.235 0.004 . . . . . . A 9 THR HG22 . 30935 1 77 . 1 . 1 9 9 THR HG23 H 1 1.235 0.004 . . . . . . A 9 THR HG23 . 30935 1 78 . 1 . 1 9 9 THR CA C 13 61.377 0.000 . 1 . . . . A 9 THR CA . 30935 1 79 . 1 . 1 9 9 THR CB C 13 70.151 0.000 . 1 . . . . A 9 THR CB . 30935 1 80 . 1 . 1 9 9 THR CG2 C 13 21.614 0.000 . 1 . . . . A 9 THR CG2 . 30935 1 81 . 1 . 1 9 9 THR N N 15 113.690 0.000 . 1 . . . . A 9 THR N . 30935 1 82 . 1 . 1 10 10 CYS H H 1 8.277 0.002 . 1 . . . . A 10 CYS H . 30935 1 83 . 1 . 1 10 10 CYS HA H 1 4.756 0.008 . 1 . . . . A 10 CYS HA . 30935 1 84 . 1 . 1 10 10 CYS HB2 H 1 3.123 0.001 . 2 . . . . A 10 CYS HB2 . 30935 1 85 . 1 . 1 10 10 CYS HB3 H 1 3.123 0.001 . 2 . . . . A 10 CYS HB3 . 30935 1 86 . 1 . 1 10 10 CYS CA C 13 55.323 0.000 . 1 . . . . A 10 CYS CA . 30935 1 87 . 1 . 1 10 10 CYS CB C 13 46.297 0.002 . 1 . . . . A 10 CYS CB . 30935 1 88 . 1 . 1 10 10 CYS N N 15 119.440 0.000 . 1 . . . . A 10 CYS N . 30935 1 89 . 1 . 1 11 11 VAL H H 1 8.514 0.001 . 1 . . . . A 11 VAL H . 30935 1 90 . 1 . 1 11 11 VAL HA H 1 4.055 0.004 . 1 . . . . A 11 VAL HA . 30935 1 91 . 1 . 1 11 11 VAL HB H 1 2.016 0.004 . 1 . . . . A 11 VAL HB . 30935 1 92 . 1 . 1 11 11 VAL HG11 H 1 0.978 0.007 . . . . . . A 11 VAL HG11 . 30935 1 93 . 1 . 1 11 11 VAL HG12 H 1 0.978 0.007 . . . . . . A 11 VAL HG12 . 30935 1 94 . 1 . 1 11 11 VAL HG13 H 1 0.978 0.007 . . . . . . A 11 VAL HG13 . 30935 1 95 . 1 . 1 11 11 VAL HG21 H 1 0.978 0.008 . . . . . . A 11 VAL HG21 . 30935 1 96 . 1 . 1 11 11 VAL HG22 H 1 0.978 0.008 . . . . . . A 11 VAL HG22 . 30935 1 97 . 1 . 1 11 11 VAL HG23 H 1 0.978 0.008 . . . . . . A 11 VAL HG23 . 30935 1 98 . 1 . 1 11 11 VAL CA C 13 64.053 0.000 . 1 . . . . A 11 VAL CA . 30935 1 99 . 1 . 1 11 11 VAL CB C 13 32.335 0.000 . 1 . . . . A 11 VAL CB . 30935 1 100 . 1 . 1 11 11 VAL CG1 C 13 21.017 0.000 . 2 . . . . A 11 VAL CG1 . 30935 1 101 . 1 . 1 11 11 VAL CG2 C 13 21.017 0.000 . 2 . . . . A 11 VAL CG2 . 30935 1 102 . 1 . 1 11 11 VAL N N 15 123.553 0.000 . 1 . . . . A 11 VAL N . 30935 1 103 . 1 . 1 12 12 GLY H H 1 8.981 0.001 . 1 . . . . A 12 GLY H . 30935 1 104 . 1 . 1 12 12 GLY HA2 H 1 4.102 0.002 . 2 . . . . A 12 GLY HA2 . 30935 1 105 . 1 . 1 12 12 GLY HA3 H 1 3.905 0.004 . 2 . . . . A 12 GLY HA3 . 30935 1 106 . 1 . 1 12 12 GLY CA C 13 46.194 0.000 . 1 . . . . A 12 GLY CA . 30935 1 107 . 1 . 1 12 12 GLY N N 15 114.080 0.000 . 1 . . . . A 12 GLY N . 30935 1 108 . 1 . 1 13 13 GLY H H 1 8.422 0.001 . 1 . . . . A 13 GLY H . 30935 1 109 . 1 . 1 13 13 GLY HA2 H 1 4.338 0.001 . 2 . . . . A 13 GLY HA2 . 30935 1 110 . 1 . 1 13 13 GLY HA3 H 1 4.010 0.002 . 2 . . . . A 13 GLY HA3 . 30935 1 111 . 1 . 1 13 13 GLY CA C 13 45.423 0.000 . 1 . . . . A 13 GLY CA . 30935 1 112 . 1 . 1 13 13 GLY N N 15 106.465 0.000 . 1 . . . . A 13 GLY N . 30935 1 113 . 1 . 1 14 14 THR H H 1 7.821 0.003 . 1 . . . . A 14 THR H . 30935 1 114 . 1 . 1 14 14 THR HA H 1 4.739 0.008 . 1 . . . . A 14 THR HA . 30935 1 115 . 1 . 1 14 14 THR HB H 1 4.142 0.001 . 1 . . . . A 14 THR HB . 30935 1 116 . 1 . 1 14 14 THR HG21 H 1 1.174 0.004 . . . . . . A 14 THR HG21 . 30935 1 117 . 1 . 1 14 14 THR HG22 H 1 1.174 0.004 . . . . . . A 14 THR HG22 . 30935 1 118 . 1 . 1 14 14 THR HG23 H 1 1.174 0.004 . . . . . . A 14 THR HG23 . 30935 1 119 . 1 . 1 14 14 THR CA C 13 60.560 0.000 . 1 . . . . A 14 THR CA . 30935 1 120 . 1 . 1 14 14 THR CB C 13 71.466 0.000 . 1 . . . . A 14 THR CB . 30935 1 121 . 1 . 1 14 14 THR CG2 C 13 21.143 0.000 . 1 . . . . A 14 THR CG2 . 30935 1 122 . 1 . 1 14 14 THR N N 15 113.205 0.000 . 1 . . . . A 14 THR N . 30935 1 123 . 1 . 1 15 15 CYS H H 1 8.692 0.001 . 1 . . . . A 15 CYS H . 30935 1 124 . 1 . 1 15 15 CYS HA H 1 4.818 0.002 . 1 . . . . A 15 CYS HA . 30935 1 125 . 1 . 1 15 15 CYS HB2 H 1 3.229 0.001 . 2 . . . . A 15 CYS HB2 . 30935 1 126 . 1 . 1 15 15 CYS HB3 H 1 2.797 0.002 . 2 . . . . A 15 CYS HB3 . 30935 1 127 . 1 . 1 15 15 CYS CA C 13 55.550 0.000 . 1 . . . . A 15 CYS CA . 30935 1 128 . 1 . 1 15 15 CYS CB C 13 44.980 0.030 . 1 . . . . A 15 CYS CB . 30935 1 129 . 1 . 1 15 15 CYS N N 15 121.204 0.000 . 1 . . . . A 15 CYS N . 30935 1 130 . 1 . 1 16 16 ASN H H 1 9.015 0.007 . 1 . . . . A 16 ASN H . 30935 1 131 . 1 . 1 16 16 ASN HA H 1 4.628 0.004 . 1 . . . . A 16 ASN HA . 30935 1 132 . 1 . 1 16 16 ASN HB2 H 1 2.819 0.003 . 2 . . . . A 16 ASN HB2 . 30935 1 133 . 1 . 1 16 16 ASN HB3 H 1 2.819 0.003 . 2 . . . . A 16 ASN HB3 . 30935 1 134 . 1 . 1 16 16 ASN HD21 H 1 7.637 0.005 . 2 . . . . A 16 ASN HD21 . 30935 1 135 . 1 . 1 16 16 ASN HD22 H 1 6.879 0.007 . 2 . . . . A 16 ASN HD22 . 30935 1 136 . 1 . 1 16 16 ASN CA C 13 54.448 0.000 . 1 . . . . A 16 ASN CA . 30935 1 137 . 1 . 1 16 16 ASN CB C 13 39.387 0.000 . 1 . . . . A 16 ASN CB . 30935 1 138 . 1 . 1 16 16 ASN N N 15 121.458 0.000 . 1 . . . . A 16 ASN N . 30935 1 139 . 1 . 1 16 16 ASN ND2 N 15 112.679 0.017 . 1 . . . . A 16 ASN ND2 . 30935 1 140 . 1 . 1 17 17 THR H H 1 8.104 0.006 . 1 . . . . A 17 THR H . 30935 1 141 . 1 . 1 17 17 THR HA H 1 4.539 0.002 . 1 . . . . A 17 THR HA . 30935 1 142 . 1 . 1 17 17 THR HB H 1 4.056 0.003 . 1 . . . . A 17 THR HB . 30935 1 143 . 1 . 1 17 17 THR HG21 H 1 1.271 0.002 . . . . . . A 17 THR HG21 . 30935 1 144 . 1 . 1 17 17 THR HG22 H 1 1.271 0.002 . . . . . . A 17 THR HG22 . 30935 1 145 . 1 . 1 17 17 THR HG23 H 1 1.271 0.002 . . . . . . A 17 THR HG23 . 30935 1 146 . 1 . 1 17 17 THR CA C 13 61.170 0.000 . 1 . . . . A 17 THR CA . 30935 1 147 . 1 . 1 17 17 THR CB C 13 69.823 0.000 . 1 . . . . A 17 THR CB . 30935 1 148 . 1 . 1 17 17 THR CG2 C 13 21.569 0.000 . 1 . . . . A 17 THR CG2 . 30935 1 149 . 1 . 1 18 18 PRO HA H 1 4.289 0.002 . 1 . . . . A 18 PRO HA . 30935 1 150 . 1 . 1 18 18 PRO HB2 H 1 2.330 0.003 . 2 . . . . A 18 PRO HB2 . 30935 1 151 . 1 . 1 18 18 PRO HB3 H 1 1.898 0.003 . 2 . . . . A 18 PRO HB3 . 30935 1 152 . 1 . 1 18 18 PRO HG2 H 1 2.136 0.000 . 2 . . . . A 18 PRO HG2 . 30935 1 153 . 1 . 1 18 18 PRO HG3 H 1 2.000 0.002 . 2 . . . . A 18 PRO HG3 . 30935 1 154 . 1 . 1 18 18 PRO HD2 H 1 4.136 0.001 . 2 . . . . A 18 PRO HD2 . 30935 1 155 . 1 . 1 18 18 PRO HD3 H 1 3.715 0.003 . 2 . . . . A 18 PRO HD3 . 30935 1 156 . 1 . 1 18 18 PRO CA C 13 64.035 0.000 . 1 . . . . A 18 PRO CA . 30935 1 157 . 1 . 1 18 18 PRO CB C 13 31.898 0.000 . 1 . . . . A 18 PRO CB . 30935 1 158 . 1 . 1 18 18 PRO CG C 13 27.654 0.069 . 1 . . . . A 18 PRO CG . 30935 1 159 . 1 . 1 18 18 PRO CD C 13 51.746 0.006 . 1 . . . . A 18 PRO CD . 30935 1 160 . 1 . 1 19 19 GLY H H 1 8.709 0.002 . 1 . . . . A 19 GLY H . 30935 1 161 . 1 . 1 19 19 GLY HA2 H 1 4.243 0.007 . 2 . . . . A 19 GLY HA2 . 30935 1 162 . 1 . 1 19 19 GLY HA3 H 1 3.648 0.002 . 2 . . . . A 19 GLY HA3 . 30935 1 163 . 1 . 1 19 19 GLY CA C 13 44.977 0.009 . 1 . . . . A 19 GLY CA . 30935 1 164 . 1 . 1 19 19 GLY N N 15 111.338 0.000 . 1 . . . . A 19 GLY N . 30935 1 165 . 1 . 1 20 20 CYS H H 1 7.660 0.003 . 1 . . . . A 20 CYS H . 30935 1 166 . 1 . 1 20 20 CYS HA H 1 5.119 0.002 . 1 . . . . A 20 CYS HA . 30935 1 167 . 1 . 1 20 20 CYS HB2 H 1 3.102 0.002 . 2 . . . . A 20 CYS HB2 . 30935 1 168 . 1 . 1 20 20 CYS HB3 H 1 2.733 0.004 . 2 . . . . A 20 CYS HB3 . 30935 1 169 . 1 . 1 20 20 CYS CA C 13 55.192 0.000 . 1 . . . . A 20 CYS CA . 30935 1 170 . 1 . 1 20 20 CYS CB C 13 44.053 0.000 . 1 . . . . A 20 CYS CB . 30935 1 171 . 1 . 1 20 20 CYS N N 15 117.704 0.000 . 1 . . . . A 20 CYS N . 30935 1 172 . 1 . 1 21 21 LYS H H 1 9.732 0.002 . 1 . . . . A 21 LYS H . 30935 1 173 . 1 . 1 21 21 LYS HA H 1 4.623 0.004 . 1 . . . . A 21 LYS HA . 30935 1 174 . 1 . 1 21 21 LYS HB2 H 1 1.751 0.002 . 2 . . . . A 21 LYS HB2 . 30935 1 175 . 1 . 1 21 21 LYS HB3 H 1 1.751 0.002 . 2 . . . . A 21 LYS HB3 . 30935 1 176 . 1 . 1 21 21 LYS HG2 H 1 1.390 0.002 . 2 . . . . A 21 LYS HG2 . 30935 1 177 . 1 . 1 21 21 LYS HG3 H 1 1.284 0.004 . 2 . . . . A 21 LYS HG3 . 30935 1 178 . 1 . 1 21 21 LYS HD2 H 1 1.608 0.005 . 2 . . . . A 21 LYS HD2 . 30935 1 179 . 1 . 1 21 21 LYS HD3 H 1 1.608 0.005 . 2 . . . . A 21 LYS HD3 . 30935 1 180 . 1 . 1 21 21 LYS HE2 H 1 2.916 0.005 . 2 . . . . A 21 LYS HE2 . 30935 1 181 . 1 . 1 21 21 LYS HE3 H 1 2.916 0.004 . 2 . . . . A 21 LYS HE3 . 30935 1 182 . 1 . 1 21 21 LYS CA C 13 54.420 0.000 . 1 . . . . A 21 LYS CA . 30935 1 183 . 1 . 1 21 21 LYS CB C 13 35.070 0.000 . 1 . . . . A 21 LYS CB . 30935 1 184 . 1 . 1 21 21 LYS CG C 13 24.106 0.014 . 1 . . . . A 21 LYS CG . 30935 1 185 . 1 . 1 21 21 LYS CD C 13 29.146 0.000 . 1 . . . . A 21 LYS CD . 30935 1 186 . 1 . 1 21 21 LYS CE C 13 41.922 0.000 . 1 . . . . A 21 LYS CE . 30935 1 187 . 1 . 1 21 21 LYS N N 15 123.126 0.000 . 1 . . . . A 21 LYS N . 30935 1 188 . 1 . 1 22 22 CYS H H 1 9.087 0.002 . 1 . . . . A 22 CYS H . 30935 1 189 . 1 . 1 22 22 CYS HA H 1 4.575 0.004 . 1 . . . . A 22 CYS HA . 30935 1 190 . 1 . 1 22 22 CYS HB2 H 1 3.111 0.004 . 2 . . . . A 22 CYS HB2 . 30935 1 191 . 1 . 1 22 22 CYS HB3 H 1 2.834 0.006 . 2 . . . . A 22 CYS HB3 . 30935 1 192 . 1 . 1 22 22 CYS CA C 13 56.666 0.000 . 1 . . . . A 22 CYS CA . 30935 1 193 . 1 . 1 22 22 CYS CB C 13 41.049 0.014 . 1 . . . . A 22 CYS CB . 30935 1 194 . 1 . 1 22 22 CYS N N 15 122.196 0.000 . 1 . . . . A 22 CYS N . 30935 1 195 . 1 . 1 23 23 SER H H 1 8.960 0.002 . 1 . . . . A 23 SER H . 30935 1 196 . 1 . 1 23 23 SER HA H 1 4.724 0.005 . 1 . . . . A 23 SER HA . 30935 1 197 . 1 . 1 23 23 SER HB2 H 1 3.879 0.004 . 2 . . . . A 23 SER HB2 . 30935 1 198 . 1 . 1 23 23 SER HB3 H 1 3.798 0.004 . 2 . . . . A 23 SER HB3 . 30935 1 199 . 1 . 1 23 23 SER CA C 13 56.537 0.000 . 1 . . . . A 23 SER CA . 30935 1 200 . 1 . 1 23 23 SER CB C 13 61.838 0.010 . 1 . . . . A 23 SER CB . 30935 1 201 . 1 . 1 23 23 SER N N 15 131.115 0.000 . 1 . . . . A 23 SER N . 30935 1 202 . 1 . 1 24 24 TRP H H 1 8.225 0.003 . 1 . . . . A 24 TRP H . 30935 1 203 . 1 . 1 24 24 TRP HA H 1 4.148 0.001 . 1 . . . . A 24 TRP HA . 30935 1 204 . 1 . 1 24 24 TRP HB2 H 1 3.282 0.002 . 2 . . . . A 24 TRP HB2 . 30935 1 205 . 1 . 1 24 24 TRP HB3 H 1 3.282 0.002 . 2 . . . . A 24 TRP HB3 . 30935 1 206 . 1 . 1 24 24 TRP HD1 H 1 7.273 0.000 . 1 . . . . A 24 TRP HD1 . 30935 1 207 . 1 . 1 24 24 TRP HE1 H 1 10.341 0.001 . 1 . . . . A 24 TRP HE1 . 30935 1 208 . 1 . 1 24 24 TRP HE3 H 1 7.556 0.000 . 1 . . . . A 24 TRP HE3 . 30935 1 209 . 1 . 1 24 24 TRP CA C 13 58.824 0.000 . 1 . . . . A 24 TRP CA . 30935 1 210 . 1 . 1 24 24 TRP CB C 13 29.821 0.000 . 1 . . . . A 24 TRP CB . 30935 1 211 . 1 . 1 24 24 TRP N N 15 123.969 0.000 . 1 . . . . A 24 TRP N . 30935 1 212 . 1 . 1 25 25 PRO HA H 1 3.381 0.003 . 1 . . . . A 25 PRO HA . 30935 1 213 . 1 . 1 25 25 PRO HB2 H 1 1.730 0.003 . 2 . . . . A 25 PRO HB2 . 30935 1 214 . 1 . 1 25 25 PRO HB3 H 1 0.056 0.003 . 2 . . . . A 25 PRO HB3 . 30935 1 215 . 1 . 1 25 25 PRO HG2 H 1 1.471 0.004 . 2 . . . . A 25 PRO HG2 . 30935 1 216 . 1 . 1 25 25 PRO HG3 H 1 1.377 0.002 . 2 . . . . A 25 PRO HG3 . 30935 1 217 . 1 . 1 25 25 PRO HD2 H 1 3.313 0.003 . 2 . . . . A 25 PRO HD2 . 30935 1 218 . 1 . 1 25 25 PRO HD3 H 1 3.211 0.003 . 2 . . . . A 25 PRO HD3 . 30935 1 219 . 1 . 1 25 25 PRO CA C 13 64.833 0.000 . 1 . . . . A 25 PRO CA . 30935 1 220 . 1 . 1 25 25 PRO CB C 13 32.554 0.014 . 1 . . . . A 25 PRO CB . 30935 1 221 . 1 . 1 25 25 PRO CG C 13 24.188 0.000 . 1 . . . . A 25 PRO CG . 30935 1 222 . 1 . 1 25 25 PRO CD C 13 49.105 0.011 . 1 . . . . A 25 PRO CD . 30935 1 223 . 1 . 1 26 26 VAL H H 1 8.160 0.002 . 1 . . . . A 26 VAL H . 30935 1 224 . 1 . 1 26 26 VAL HA H 1 4.487 0.004 . 1 . . . . A 26 VAL HA . 30935 1 225 . 1 . 1 26 26 VAL HB H 1 1.969 0.005 . 1 . . . . A 26 VAL HB . 30935 1 226 . 1 . 1 26 26 VAL HG11 H 1 0.803 0.005 . . . . . . A 26 VAL HG11 . 30935 1 227 . 1 . 1 26 26 VAL HG12 H 1 0.803 0.005 . . . . . . A 26 VAL HG12 . 30935 1 228 . 1 . 1 26 26 VAL HG13 H 1 0.803 0.005 . . . . . . A 26 VAL HG13 . 30935 1 229 . 1 . 1 26 26 VAL HG21 H 1 0.802 0.003 . . . . . . A 26 VAL HG21 . 30935 1 230 . 1 . 1 26 26 VAL HG22 H 1 0.802 0.003 . . . . . . A 26 VAL HG22 . 30935 1 231 . 1 . 1 26 26 VAL HG23 H 1 0.802 0.003 . . . . . . A 26 VAL HG23 . 30935 1 232 . 1 . 1 26 26 VAL CA C 13 61.247 0.000 . 1 . . . . A 26 VAL CA . 30935 1 233 . 1 . 1 26 26 VAL CB C 13 35.435 0.000 . 1 . . . . A 26 VAL CB . 30935 1 234 . 1 . 1 26 26 VAL CG1 C 13 21.569 0.000 . 2 . . . . A 26 VAL CG1 . 30935 1 235 . 1 . 1 26 26 VAL CG2 C 13 19.948 0.000 . 2 . . . . A 26 VAL CG2 . 30935 1 236 . 1 . 1 26 26 VAL N N 15 123.107 0.000 . 1 . . . . A 26 VAL N . 30935 1 237 . 1 . 1 27 27 CYS H H 1 8.390 0.001 . 1 . . . . A 27 CYS H . 30935 1 238 . 1 . 1 27 27 CYS HA H 1 5.219 0.005 . 1 . . . . A 27 CYS HA . 30935 1 239 . 1 . 1 27 27 CYS HB2 H 1 3.384 0.002 . 2 . . . . A 27 CYS HB2 . 30935 1 240 . 1 . 1 27 27 CYS HB3 H 1 2.698 0.005 . 2 . . . . A 27 CYS HB3 . 30935 1 241 . 1 . 1 27 27 CYS CA C 13 56.855 0.000 . 1 . . . . A 27 CYS CA . 30935 1 242 . 1 . 1 27 27 CYS CB C 13 45.635 0.002 . 1 . . . . A 27 CYS CB . 30935 1 243 . 1 . 1 27 27 CYS N N 15 121.815 0.000 . 1 . . . . A 27 CYS N . 30935 1 244 . 1 . 1 28 28 THR H H 1 9.739 0.004 . 1 . . . . A 28 THR H . 30935 1 245 . 1 . 1 28 28 THR HA H 1 4.813 0.002 . 1 . . . . A 28 THR HA . 30935 1 246 . 1 . 1 28 28 THR HB H 1 4.274 0.002 . 1 . . . . A 28 THR HB . 30935 1 247 . 1 . 1 28 28 THR HG21 H 1 1.182 0.003 . . . . . . A 28 THR HG21 . 30935 1 248 . 1 . 1 28 28 THR HG22 H 1 1.182 0.003 . . . . . . A 28 THR HG22 . 30935 1 249 . 1 . 1 28 28 THR HG23 H 1 1.182 0.003 . . . . . . A 28 THR HG23 . 30935 1 250 . 1 . 1 28 28 THR CA C 13 60.295 0.000 . 1 . . . . A 28 THR CA . 30935 1 251 . 1 . 1 28 28 THR CB C 13 71.960 0.000 . 1 . . . . A 28 THR CB . 30935 1 252 . 1 . 1 28 28 THR CG2 C 13 20.569 0.000 . 1 . . . . A 28 THR CG2 . 30935 1 253 . 1 . 1 28 28 THR N N 15 118.750 0.000 . 1 . . . . A 28 THR N . 30935 1 254 . 1 . 1 29 29 ARG H H 1 8.232 0.001 . 1 . . . . A 29 ARG H . 30935 1 255 . 1 . 1 29 29 ARG HA H 1 4.526 0.004 . 1 . . . . A 29 ARG HA . 30935 1 256 . 1 . 1 29 29 ARG HB2 H 1 1.921 0.002 . 2 . . . . A 29 ARG HB2 . 30935 1 257 . 1 . 1 29 29 ARG HB3 H 1 1.747 0.004 . 2 . . . . A 29 ARG HB3 . 30935 1 258 . 1 . 1 29 29 ARG HG2 H 1 1.666 0.003 . 2 . . . . A 29 ARG HG2 . 30935 1 259 . 1 . 1 29 29 ARG HG3 H 1 1.666 0.003 . 2 . . . . A 29 ARG HG3 . 30935 1 260 . 1 . 1 29 29 ARG HD2 H 1 3.212 0.003 . 2 . . . . A 29 ARG HD2 . 30935 1 261 . 1 . 1 29 29 ARG HD3 H 1 3.212 0.003 . 2 . . . . A 29 ARG HD3 . 30935 1 262 . 1 . 1 29 29 ARG HE H 1 7.230 0.000 . 1 . . . . A 29 ARG HE . 30935 1 263 . 1 . 1 29 29 ARG CA C 13 57.725 0.000 . 1 . . . . A 29 ARG CA . 30935 1 264 . 1 . 1 29 29 ARG CB C 13 31.210 0.008 . 1 . . . . A 29 ARG CB . 30935 1 265 . 1 . 1 29 29 ARG CG C 13 27.917 0.000 . 1 . . . . A 29 ARG CG . 30935 1 266 . 1 . 1 29 29 ARG CD C 13 43.580 0.000 . 1 . . . . A 29 ARG CD . 30935 1 267 . 1 . 1 29 29 ARG N N 15 125.742 0.000 . 1 . . . . A 29 ARG N . 30935 1 stop_ save_