data_30323 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30323 _Entry.Title ; Solution NMR structure of cyclotide MCoTI-I ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-03 _Entry.Accession_date 2017-08-03 _Entry.Last_release_date 2017-08-18 _Entry.Original_release_date 2017-08-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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. Schroeder C. I. . . 30323 2 S. Kwon S. . . . 30323 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PLANT PROTEIN' . 30323 'cyclic cystine knot' . 30323 cyclotide . 30323 'plant peptide' . 30323 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30323 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 88 30323 '15N chemical shifts' 37 30323 '1H chemical shifts' 199 30323 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 . . 2021-10-25 2017-08-03 update BMRB 'update entry citation' 30323 1 . . 2018-07-30 2017-08-03 original author 'original release' 30323 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30324 'Solution NMR structure of cyclotide MCoTI-I' 30323 PDB 5WOV 'BMRB Entry Tracking System' 30323 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30323 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 30248263 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Targeted Delivery of Cyclotides via Conjugation to a Nanobody ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 13 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1554-8937 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2973 _Citation.Page_last 2980 _Citation.Year 2018 _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 Soohyun Kwon S. . . . 30323 1 2 Joao Duarte J. N. . . 30323 1 3 Zeyang Li Z. . . . 30323 1 4 Jingjing Ling J. J. . . 30323 1 5 Olivier Cheneval O. . . . 30323 1 6 Thomas Durek T. . . . 30323 1 7 Christina Schroeder C. I. . . 30323 1 8 David Craik D. J. . . 30323 1 9 Hidde Ploegh H. L. . . 30323 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30323 _Assembly.ID 1 _Assembly.Name 'Two inhibitor peptide topologies 2' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30323 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30323 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Two inhibitor peptide topologies 2' _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 ; GGVCPKILQRCRRDSDCPGA CICRGNGYCGSGSD ; _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 34 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3510.002 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 30323 1 2 2 GLY . 30323 1 3 3 VAL . 30323 1 4 4 CYS . 30323 1 5 5 PRO . 30323 1 6 6 LYS . 30323 1 7 7 ILE . 30323 1 8 8 LEU . 30323 1 9 9 GLN . 30323 1 10 10 ARG . 30323 1 11 11 CYS . 30323 1 12 12 ARG . 30323 1 13 13 ARG . 30323 1 14 14 ASP . 30323 1 15 15 SER . 30323 1 16 16 ASP . 30323 1 17 17 CYS . 30323 1 18 18 PRO . 30323 1 19 19 GLY . 30323 1 20 20 ALA . 30323 1 21 21 CYS . 30323 1 22 22 ILE . 30323 1 23 23 CYS . 30323 1 24 24 ARG . 30323 1 25 25 GLY . 30323 1 26 26 ASN . 30323 1 27 27 GLY . 30323 1 28 28 TYR . 30323 1 29 29 CYS . 30323 1 30 30 GLY . 30323 1 31 31 SER . 30323 1 32 32 GLY . 30323 1 33 33 SER . 30323 1 34 34 ASP . 30323 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 30323 1 . GLY 2 2 30323 1 . VAL 3 3 30323 1 . CYS 4 4 30323 1 . PRO 5 5 30323 1 . LYS 6 6 30323 1 . ILE 7 7 30323 1 . LEU 8 8 30323 1 . GLN 9 9 30323 1 . ARG 10 10 30323 1 . CYS 11 11 30323 1 . ARG 12 12 30323 1 . ARG 13 13 30323 1 . ASP 14 14 30323 1 . SER 15 15 30323 1 . ASP 16 16 30323 1 . CYS 17 17 30323 1 . PRO 18 18 30323 1 . GLY 19 19 30323 1 . ALA 20 20 30323 1 . CYS 21 21 30323 1 . ILE 22 22 30323 1 . CYS 23 23 30323 1 . ARG 24 24 30323 1 . GLY 25 25 30323 1 . ASN 26 26 30323 1 . GLY 27 27 30323 1 . TYR 28 28 30323 1 . CYS 29 29 30323 1 . GLY 30 30 30323 1 . SER 31 31 30323 1 . GLY 32 32 30323 1 . SER 33 33 30323 1 . ASP 34 34 30323 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 30323 _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 . 3674 organism . 'Momordica cochinchinensis' 'Spiny bitter cucumber' . . Eukaryota Viridiplantae Momordica cochinchinensis . . . . . . . . . . . TIPTOP2 . 30323 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 30323 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'synthetic construct' . . 32630 . . . . . . . . . . . . 30323 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30323 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM NA MCoTI-I, 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 MCoTI-I 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30323 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30323 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5 mM NA MCoTI-I, 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 MCoTI-I 'natural abundance' . . 1 $entity_1 . . 0.5 . . mM . . . . 30323 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 30323 _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 3.0 . pH 30323 1 pressure 1 . atm 30323 1 temperature 298 . K 30323 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 30323 _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 pH 3.0 . pH 30323 2 pressure 1 . atm 30323 2 temperature 298 . K 30323 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30323 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30323 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30323 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30323 _Software.ID 2 _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' . . 30323 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30323 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30323 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30323 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30323 3 'peak picking' . 30323 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30323 _Software.ID 4 _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' . . 30323 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30323 4 processing . 30323 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 30323 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30323 _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 . 600 'equipped with a cryoprobe' . . 30323 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 30323 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 1 5 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 1 6 '2D 1H-1H E.COSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30323 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 30323 _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 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 30323 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 30323 _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 1H-1H TOCSY' . . . 30323 1 2 '2D 1H-1H NOESY' . . . 30323 1 3 '2D 1H-15N HSQC' . . . 30323 1 4 '2D 1H-13C HSQC' . . . 30323 1 5 '2D DQF-COSY' . . . 30323 1 6 '2D 1H-1H E.COSY' . . . 30323 1 7 '2D 1H-1H TOCSY' . . . 30323 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 GLY HA2 H 1 4.126 0.003 . . . . . . A 1 GLY HA2 . 30323 1 2 . 1 . 1 1 1 GLY HA3 H 1 3.845 0.000 . . . . . . A 1 GLY HA3 . 30323 1 3 . 1 . 1 1 1 GLY H H 1 8.212 0.000 . . . . . . A 1 GLY H1 . 30323 1 4 . 1 . 1 1 1 GLY CA C 13 47.865 0.009 . . . . . . A 1 GLY CA . 30323 1 5 . 1 . 1 1 1 GLY N N 15 108.389 0.000 . . . . . . A 1 GLY N . 30323 1 6 . 1 . 1 2 2 GLY H H 1 8.113 0.000 . . . . . . A 2 GLY H . 30323 1 7 . 1 . 1 2 2 GLY HA2 H 1 3.954 0.000 . . . . . . A 2 GLY HA2 . 30323 1 8 . 1 . 1 2 2 GLY HA3 H 1 3.962 0.000 . . . . . . A 2 GLY HA3 . 30323 1 9 . 1 . 1 2 2 GLY CA C 13 47.049 0.000 . . . . . . A 2 GLY CA . 30323 1 10 . 1 . 1 2 2 GLY N N 15 108.131 0.000 . . . . . . A 2 GLY N . 30323 1 11 . 1 . 1 3 3 VAL H H 1 8.468 0.000 . . . . . . A 3 VAL H . 30323 1 12 . 1 . 1 3 3 VAL HA H 1 4.059 0.000 . . . . . . A 3 VAL HA . 30323 1 13 . 1 . 1 3 3 VAL HB H 1 1.992 0.006 . . . . . . A 3 VAL HB . 30323 1 14 . 1 . 1 3 3 VAL HG11 H 1 0.949 0.001 . . . . . . A 3 VAL HG11 . 30323 1 15 . 1 . 1 3 3 VAL HG12 H 1 0.949 0.001 . . . . . . A 3 VAL HG12 . 30323 1 16 . 1 . 1 3 3 VAL HG13 H 1 0.949 0.001 . . . . . . A 3 VAL HG13 . 30323 1 17 . 1 . 1 3 3 VAL HG21 H 1 0.849 0.000 . . . . . . A 3 VAL HG21 . 30323 1 18 . 1 . 1 3 3 VAL HG22 H 1 0.849 0.000 . . . . . . A 3 VAL HG22 . 30323 1 19 . 1 . 1 3 3 VAL HG23 H 1 0.849 0.000 . . . . . . A 3 VAL HG23 . 30323 1 20 . 1 . 1 3 3 VAL CA C 13 65.053 0.000 . . . . . . A 3 VAL CA . 30323 1 21 . 1 . 1 3 3 VAL CB C 13 35.365 0.000 . . . . . . A 3 VAL CB . 30323 1 22 . 1 . 1 3 3 VAL CG1 C 13 23.344 0.000 . . . . . . A 3 VAL CG1 . 30323 1 23 . 1 . 1 3 3 VAL CG2 C 13 23.602 0.000 . . . . . . A 3 VAL CG2 . 30323 1 24 . 1 . 1 3 3 VAL N N 15 121.089 0.000 . . . . . . A 3 VAL N . 30323 1 25 . 1 . 1 4 4 CYS H H 1 8.687 0.001 . . . . . . A 4 CYS H . 30323 1 26 . 1 . 1 4 4 CYS HA H 1 5.142 0.001 . . . . . . A 4 CYS HA . 30323 1 27 . 1 . 1 4 4 CYS HB2 H 1 2.907 0.002 . . . . . . A 4 CYS HB2 . 30323 1 28 . 1 . 1 4 4 CYS HB3 H 1 2.898 0.000 . . . . . . A 4 CYS HB3 . 30323 1 29 . 1 . 1 4 4 CYS CA C 13 54.879 0.000 . . . . . . A 4 CYS CA . 30323 1 30 . 1 . 1 4 4 CYS CB C 13 43.714 0.000 . . . . . . A 4 CYS CB . 30323 1 31 . 1 . 1 4 4 CYS N N 15 126.567 0.000 . . . . . . A 4 CYS N . 30323 1 32 . 1 . 1 5 5 PRO HA H 1 4.449 0.000 . . . . . . A 5 PRO HA . 30323 1 33 . 1 . 1 5 5 PRO HB2 H 1 2.318 0.000 . . . . . . A 5 PRO HB2 . 30323 1 34 . 1 . 1 5 5 PRO HB3 H 1 2.331 0.000 . . . . . . A 5 PRO HB3 . 30323 1 35 . 1 . 1 5 5 PRO HG2 H 1 1.938 0.000 . . . . . . A 5 PRO HG2 . 30323 1 36 . 1 . 1 5 5 PRO HG3 H 1 2.042 0.000 . . . . . . A 5 PRO HG3 . 30323 1 37 . 1 . 1 5 5 PRO HD2 H 1 3.889 0.001 . . . . . . A 5 PRO HD2 . 30323 1 38 . 1 . 1 5 5 PRO HD3 H 1 3.835 0.001 . . . . . . A 5 PRO HD3 . 30323 1 39 . 1 . 1 5 5 PRO CA C 13 65.851 0.000 . . . . . . A 5 PRO CA . 30323 1 40 . 1 . 1 5 5 PRO CB C 13 35.185 0.000 . . . . . . A 5 PRO CB . 30323 1 41 . 1 . 1 5 5 PRO CG C 13 29.849 0.003 . . . . . . A 5 PRO CG . 30323 1 42 . 1 . 1 5 5 PRO CD C 13 54.112 0.005 . . . . . . A 5 PRO CD . 30323 1 43 . 1 . 1 6 6 LYS HA H 1 4.416 0.000 . . . . . . A 6 LYS HA . 30323 1 44 . 1 . 1 6 6 LYS HB2 H 1 1.655 0.001 . . . . . . A 6 LYS HB2 . 30323 1 45 . 1 . 1 6 6 LYS HB3 H 1 1.877 0.001 . . . . . . A 6 LYS HB3 . 30323 1 46 . 1 . 1 6 6 LYS HG2 H 1 1.358 0.000 . . . . . . A 6 LYS HG2 . 30323 1 47 . 1 . 1 6 6 LYS HG3 H 1 1.476 0.001 . . . . . . A 6 LYS HG3 . 30323 1 48 . 1 . 1 6 6 LYS HD2 H 1 1.699 0.000 . . . . . . A 6 LYS HD2 . 30323 1 49 . 1 . 1 6 6 LYS HD3 H 1 1.700 0.001 . . . . . . A 6 LYS HD3 . 30323 1 50 . 1 . 1 6 6 LYS HE2 H 1 3.016 0.000 . . . . . . A 6 LYS HE2 . 30323 1 51 . 1 . 1 6 6 LYS HE3 H 1 3.006 0.000 . . . . . . A 6 LYS HE3 . 30323 1 52 . 1 . 1 6 6 LYS HZ1 H 1 7.545 0.006 . . . . . . A 6 LYS HZ1 . 30323 1 53 . 1 . 1 6 6 LYS HZ2 H 1 7.545 0.006 . . . . . . A 6 LYS HZ2 . 30323 1 54 . 1 . 1 6 6 LYS HZ3 H 1 7.545 0.006 . . . . . . A 6 LYS HZ3 . 30323 1 55 . 1 . 1 6 6 LYS CA C 13 61.613 0.000 . . . . . . A 6 LYS CA . 30323 1 56 . 1 . 1 6 6 LYS CB C 13 33.994 0.006 . . . . . . A 6 LYS CB . 30323 1 57 . 1 . 1 6 6 LYS CG C 13 27.472 0.000 . . . . . . A 6 LYS CG . 30323 1 58 . 1 . 1 6 6 LYS CD C 13 31.491 0.000 . . . . . . A 6 LYS CD . 30323 1 59 . 1 . 1 6 6 LYS CE C 13 44.612 0.000 . . . . . . A 6 LYS CE . 30323 1 60 . 1 . 1 6 6 LYS NZ N 15 126.786 0.000 . . . . . . A 6 LYS NZ . 30323 1 61 . 1 . 1 7 7 ILE H H 1 7.653 0.001 . . . . . . A 7 ILE H . 30323 1 62 . 1 . 1 7 7 ILE HA H 1 4.424 0.001 . . . . . . A 7 ILE HA . 30323 1 63 . 1 . 1 7 7 ILE HB H 1 1.891 0.000 . . . . . . A 7 ILE HB . 30323 1 64 . 1 . 1 7 7 ILE HG12 H 1 1.130 0.000 . . . . . . A 7 ILE HG12 . 30323 1 65 . 1 . 1 7 7 ILE HG13 H 1 1.346 0.000 . . . . . . A 7 ILE HG13 . 30323 1 66 . 1 . 1 7 7 ILE HG21 H 1 0.881 0.002 . . . . . . A 7 ILE HG21 . 30323 1 67 . 1 . 1 7 7 ILE HG22 H 1 0.881 0.002 . . . . . . A 7 ILE HG22 . 30323 1 68 . 1 . 1 7 7 ILE HG23 H 1 0.881 0.002 . . . . . . A 7 ILE HG23 . 30323 1 69 . 1 . 1 7 7 ILE HD11 H 1 0.857 0.000 . . . . . . A 7 ILE HD11 . 30323 1 70 . 1 . 1 7 7 ILE HD12 H 1 0.857 0.000 . . . . . . A 7 ILE HD12 . 30323 1 71 . 1 . 1 7 7 ILE HD13 H 1 0.857 0.000 . . . . . . A 7 ILE HD13 . 30323 1 72 . 1 . 1 7 7 ILE CA C 13 62.905 0.000 . . . . . . A 7 ILE CA . 30323 1 73 . 1 . 1 7 7 ILE CB C 13 42.985 0.000 . . . . . . A 7 ILE CB . 30323 1 74 . 1 . 1 7 7 ILE CG1 C 13 29.330 0.000 . . . . . . A 7 ILE CG1 . 30323 1 75 . 1 . 1 7 7 ILE CG2 C 13 20.418 0.000 . . . . . . A 7 ILE CG2 . 30323 1 76 . 1 . 1 7 7 ILE CD1 C 13 16.446 0.000 . . . . . . A 7 ILE CD1 . 30323 1 77 . 1 . 1 7 7 ILE N N 15 120.283 0.000 . . . . . . A 7 ILE N . 30323 1 78 . 1 . 1 8 8 LEU H H 1 8.673 0.003 . . . . . . A 8 LEU H . 30323 1 79 . 1 . 1 8 8 LEU HA H 1 4.486 0.003 . . . . . . A 8 LEU HA . 30323 1 80 . 1 . 1 8 8 LEU HB2 H 1 1.558 0.000 . . . . . . A 8 LEU HB2 . 30323 1 81 . 1 . 1 8 8 LEU HB3 H 1 1.719 0.003 . . . . . . A 8 LEU HB3 . 30323 1 82 . 1 . 1 8 8 LEU HG H 1 1.494 0.000 . . . . . . A 8 LEU HG . 30323 1 83 . 1 . 1 8 8 LEU HD11 H 1 0.767 0.005 . . . . . . A 8 LEU HD11 . 30323 1 84 . 1 . 1 8 8 LEU HD12 H 1 0.767 0.005 . . . . . . A 8 LEU HD12 . 30323 1 85 . 1 . 1 8 8 LEU HD13 H 1 0.767 0.005 . . . . . . A 8 LEU HD13 . 30323 1 86 . 1 . 1 8 8 LEU HD21 H 1 0.755 0.000 . . . . . . A 8 LEU HD21 . 30323 1 87 . 1 . 1 8 8 LEU HD22 H 1 0.755 0.000 . . . . . . A 8 LEU HD22 . 30323 1 88 . 1 . 1 8 8 LEU HD23 H 1 0.755 0.000 . . . . . . A 8 LEU HD23 . 30323 1 89 . 1 . 1 8 8 LEU CA C 13 57.057 0.000 . . . . . . A 8 LEU CA . 30323 1 90 . 1 . 1 8 8 LEU CB C 13 44.168 0.003 . . . . . . A 8 LEU CB . 30323 1 91 . 1 . 1 8 8 LEU CG C 13 29.821 0.000 . . . . . . A 8 LEU CG . 30323 1 92 . 1 . 1 8 8 LEU CD1 C 13 27.358 0.000 . . . . . . A 8 LEU CD1 . 30323 1 93 . 1 . 1 8 8 LEU CD2 C 13 26.414 0.000 . . . . . . A 8 LEU CD2 . 30323 1 94 . 1 . 1 8 8 LEU N N 15 126.149 0.000 . . . . . . A 8 LEU N . 30323 1 95 . 1 . 1 9 9 GLN H H 1 8.700 0.000 . . . . . . A 9 GLN H . 30323 1 96 . 1 . 1 9 9 GLN HA H 1 4.574 0.002 . . . . . . A 9 GLN HA . 30323 1 97 . 1 . 1 9 9 GLN HB2 H 1 1.997 0.004 . . . . . . A 9 GLN HB2 . 30323 1 98 . 1 . 1 9 9 GLN HB3 H 1 1.745 0.003 . . . . . . A 9 GLN HB3 . 30323 1 99 . 1 . 1 9 9 GLN HG2 H 1 2.366 0.002 . . . . . . A 9 GLN HG2 . 30323 1 100 . 1 . 1 9 9 GLN HG3 H 1 2.469 0.004 . . . . . . A 9 GLN HG3 . 30323 1 101 . 1 . 1 9 9 GLN HE21 H 1 7.512 0.001 . . . . . . A 9 GLN HE21 . 30323 1 102 . 1 . 1 9 9 GLN HE22 H 1 6.994 0.001 . . . . . . A 9 GLN HE22 . 30323 1 103 . 1 . 1 9 9 GLN CA C 13 57.947 0.000 . . . . . . A 9 GLN CA . 30323 1 104 . 1 . 1 9 9 GLN CB C 13 34.393 0.003 . . . . . . A 9 GLN CB . 30323 1 105 . 1 . 1 9 9 GLN CG C 13 36.380 0.006 . . . . . . A 9 GLN CG . 30323 1 106 . 1 . 1 9 9 GLN NE2 N 15 112.568 0.002 . . . . . . A 9 GLN NE2 . 30323 1 107 . 1 . 1 10 10 ARG H H 1 8.735 0.002 . . . . . . A 10 ARG H . 30323 1 108 . 1 . 1 10 10 ARG HA H 1 4.476 0.002 . . . . . . A 10 ARG HA . 30323 1 109 . 1 . 1 10 10 ARG HB2 H 1 1.610 0.004 . . . . . . A 10 ARG HB2 . 30323 1 110 . 1 . 1 10 10 ARG HB3 H 1 1.688 0.001 . . . . . . A 10 ARG HB3 . 30323 1 111 . 1 . 1 10 10 ARG HG2 H 1 1.209 0.000 . . . . . . A 10 ARG HG2 . 30323 1 112 . 1 . 1 10 10 ARG HG3 H 1 1.211 0.002 . . . . . . A 10 ARG HG3 . 30323 1 113 . 1 . 1 10 10 ARG HD2 H 1 2.883 0.002 . . . . . . A 10 ARG HD2 . 30323 1 114 . 1 . 1 10 10 ARG HD3 H 1 2.973 0.007 . . . . . . A 10 ARG HD3 . 30323 1 115 . 1 . 1 10 10 ARG HE H 1 6.964 0.001 . . . . . . A 10 ARG HE . 30323 1 116 . 1 . 1 10 10 ARG CA C 13 58.398 0.000 . . . . . . A 10 ARG CA . 30323 1 117 . 1 . 1 10 10 ARG CB C 13 33.486 0.000 . . . . . . A 10 ARG CB . 30323 1 118 . 1 . 1 10 10 ARG CG C 13 30.493 0.000 . . . . . . A 10 ARG CG . 30323 1 119 . 1 . 1 10 10 ARG CD C 13 45.415 0.000 . . . . . . A 10 ARG CD . 30323 1 120 . 1 . 1 10 10 ARG N N 15 127.631 0.000 . . . . . . A 10 ARG N . 30323 1 121 . 1 . 1 10 10 ARG NE N 15 119.688 0.000 . . . . . . A 10 ARG NE . 30323 1 122 . 1 . 1 11 11 CYS H H 1 8.400 0.001 . . . . . . A 11 CYS H . 30323 1 123 . 1 . 1 11 11 CYS HA H 1 4.873 0.002 . . . . . . A 11 CYS HA . 30323 1 124 . 1 . 1 11 11 CYS HB2 H 1 3.026 0.006 . . . . . . A 11 CYS HB2 . 30323 1 125 . 1 . 1 11 11 CYS HB3 H 1 3.212 0.001 . . . . . . A 11 CYS HB3 . 30323 1 126 . 1 . 1 11 11 CYS CA C 13 56.748 0.000 . . . . . . A 11 CYS CA . 30323 1 127 . 1 . 1 11 11 CYS CB C 13 50.658 0.016 . . . . . . A 11 CYS CB . 30323 1 128 . 1 . 1 11 11 CYS N N 15 115.759 0.000 . . . . . . A 11 CYS N . 30323 1 129 . 1 . 1 12 12 ARG H H 1 9.446 0.001 . . . . . . A 12 ARG H . 30323 1 130 . 1 . 1 12 12 ARG HA H 1 4.470 0.002 . . . . . . A 12 ARG HA . 30323 1 131 . 1 . 1 12 12 ARG HB2 H 1 1.752 0.000 . . . . . . A 12 ARG HB2 . 30323 1 132 . 1 . 1 12 12 ARG HB3 H 1 1.900 0.003 . . . . . . A 12 ARG HB3 . 30323 1 133 . 1 . 1 12 12 ARG HG2 H 1 1.646 0.000 . . . . . . A 12 ARG HG2 . 30323 1 134 . 1 . 1 12 12 ARG HG3 H 1 1.649 0.000 . . . . . . A 12 ARG HG3 . 30323 1 135 . 1 . 1 12 12 ARG HD2 H 1 3.198 0.000 . . . . . . A 12 ARG HD2 . 30323 1 136 . 1 . 1 12 12 ARG HD3 H 1 3.211 0.001 . . . . . . A 12 ARG HD3 . 30323 1 137 . 1 . 1 12 12 ARG HE H 1 7.306 0.000 . . . . . . A 12 ARG HE . 30323 1 138 . 1 . 1 12 12 ARG CA C 13 58.854 0.000 . . . . . . A 12 ARG CA . 30323 1 139 . 1 . 1 12 12 ARG CB C 13 34.917 0.003 . . . . . . A 12 ARG CB . 30323 1 140 . 1 . 1 12 12 ARG CG C 13 29.762 0.000 . . . . . . A 12 ARG CG . 30323 1 141 . 1 . 1 12 12 ARG CD C 13 45.624 0.000 . . . . . . A 12 ARG CD . 30323 1 142 . 1 . 1 12 12 ARG N N 15 117.894 0.000 . . . . . . A 12 ARG N . 30323 1 143 . 1 . 1 12 12 ARG NE N 15 116.636 0.000 . . . . . . A 12 ARG NE . 30323 1 144 . 1 . 1 13 13 ARG H H 1 8.085 0.001 . . . . . . A 13 ARG H . 30323 1 145 . 1 . 1 13 13 ARG HA H 1 4.747 0.003 . . . . . . A 13 ARG HA . 30323 1 146 . 1 . 1 13 13 ARG HB2 H 1 1.812 0.002 . . . . . . A 13 ARG HB2 . 30323 1 147 . 1 . 1 13 13 ARG HB3 H 1 2.034 0.003 . . . . . . A 13 ARG HB3 . 30323 1 148 . 1 . 1 13 13 ARG HG2 H 1 1.583 0.002 . . . . . . A 13 ARG HG2 . 30323 1 149 . 1 . 1 13 13 ARG HG3 H 1 1.467 0.002 . . . . . . A 13 ARG HG3 . 30323 1 150 . 1 . 1 13 13 ARG HD3 H 1 3.149 0.003 . . . . . . A 13 ARG HD3 . 30323 1 151 . 1 . 1 13 13 ARG HE H 1 7.159 0.001 . . . . . . A 13 ARG HE . 30323 1 152 . 1 . 1 13 13 ARG CA C 13 56.426 0.000 . . . . . . A 13 ARG CA . 30323 1 153 . 1 . 1 13 13 ARG CB C 13 35.543 0.006 . . . . . . A 13 ARG CB . 30323 1 154 . 1 . 1 13 13 ARG CG C 13 28.348 0.004 . . . . . . A 13 ARG CG . 30323 1 155 . 1 . 1 13 13 ARG CD C 13 46.040 0.000 . . . . . . A 13 ARG CD . 30323 1 156 . 1 . 1 13 13 ARG N N 15 117.016 0.000 . . . . . . A 13 ARG N . 30323 1 157 . 1 . 1 13 13 ARG NE N 15 119.472 0.000 . . . . . . A 13 ARG NE . 30323 1 158 . 1 . 1 14 14 ASP H H 1 9.312 0.003 . . . . . . A 14 ASP H . 30323 1 159 . 1 . 1 14 14 ASP HA H 1 4.133 0.002 . . . . . . A 14 ASP HA . 30323 1 160 . 1 . 1 14 14 ASP HB2 H 1 3.013 0.001 . . . . . . A 14 ASP HB2 . 30323 1 161 . 1 . 1 14 14 ASP HB3 H 1 2.851 0.000 . . . . . . A 14 ASP HB3 . 30323 1 162 . 1 . 1 14 14 ASP CA C 13 60.965 0.000 . . . . . . A 14 ASP CA . 30323 1 163 . 1 . 1 14 14 ASP CB C 13 40.832 0.000 . . . . . . A 14 ASP CB . 30323 1 164 . 1 . 1 14 14 ASP N N 15 123.456 0.000 . . . . . . A 14 ASP N . 30323 1 165 . 1 . 1 15 15 SER H H 1 8.193 0.003 . . . . . . A 15 SER H . 30323 1 166 . 1 . 1 15 15 SER HA H 1 4.303 0.000 . . . . . . A 15 SER HA . 30323 1 167 . 1 . 1 15 15 SER HB2 H 1 3.842 0.002 . . . . . . A 15 SER HB2 . 30323 1 168 . 1 . 1 15 15 SER HB3 H 1 4.125 0.006 . . . . . . A 15 SER HB3 . 30323 1 169 . 1 . 1 15 15 SER CA C 13 62.689 0.000 . . . . . . A 15 SER CA . 30323 1 170 . 1 . 1 15 15 SER CB C 13 64.865 0.006 . . . . . . A 15 SER CB . 30323 1 171 . 1 . 1 15 15 SER N N 15 111.096 0.000 . . . . . . A 15 SER N . 30323 1 172 . 1 . 1 16 16 ASP H H 1 7.723 0.001 . . . . . . A 16 ASP H . 30323 1 173 . 1 . 1 16 16 ASP HA H 1 4.635 0.005 . . . . . . A 16 ASP HA . 30323 1 174 . 1 . 1 16 16 ASP HB2 H 1 3.058 0.000 . . . . . . A 16 ASP HB2 . 30323 1 175 . 1 . 1 16 16 ASP HB3 H 1 3.042 0.000 . . . . . . A 16 ASP HB3 . 30323 1 176 . 1 . 1 16 16 ASP CA C 13 58.295 0.000 . . . . . . A 16 ASP CA . 30323 1 177 . 1 . 1 16 16 ASP CB C 13 44.941 0.000 . . . . . . A 16 ASP CB . 30323 1 178 . 1 . 1 16 16 ASP N N 15 120.416 0.000 . . . . . . A 16 ASP N . 30323 1 179 . 1 . 1 17 17 CYS H H 1 8.073 0.002 . . . . . . A 17 CYS H . 30323 1 180 . 1 . 1 17 17 CYS HA H 1 4.989 0.001 . . . . . . A 17 CYS HA . 30323 1 181 . 1 . 1 17 17 CYS HB2 H 1 2.737 0.000 . . . . . . A 17 CYS HB2 . 30323 1 182 . 1 . 1 17 17 CYS HB3 H 1 2.854 0.001 . . . . . . A 17 CYS HB3 . 30323 1 183 . 1 . 1 17 17 CYS CA C 13 54.805 0.000 . . . . . . A 17 CYS CA . 30323 1 184 . 1 . 1 17 17 CYS CB C 13 43.255 0.002 . . . . . . A 17 CYS CB . 30323 1 185 . 1 . 1 17 17 CYS N N 15 117.535 0.000 . . . . . . A 17 CYS N . 30323 1 186 . 1 . 1 18 18 PRO HA H 1 4.642 0.002 . . . . . . A 18 PRO HA . 30323 1 187 . 1 . 1 18 18 PRO HB2 H 1 1.946 0.005 . . . . . . A 18 PRO HB2 . 30323 1 188 . 1 . 1 18 18 PRO HB3 H 1 2.323 0.000 . . . . . . A 18 PRO HB3 . 30323 1 189 . 1 . 1 18 18 PRO HG2 H 1 2.027 0.001 . . . . . . A 18 PRO HG2 . 30323 1 190 . 1 . 1 18 18 PRO HG3 H 1 2.111 0.002 . . . . . . A 18 PRO HG3 . 30323 1 191 . 1 . 1 18 18 PRO HD2 H 1 3.873 0.001 . . . . . . A 18 PRO HD2 . 30323 1 192 . 1 . 1 18 18 PRO HD3 H 1 3.424 0.001 . . . . . . A 18 PRO HD3 . 30323 1 193 . 1 . 1 18 18 PRO CA C 13 64.868 0.000 . . . . . . A 18 PRO CA . 30323 1 194 . 1 . 1 18 18 PRO CB C 13 35.131 0.000 . . . . . . A 18 PRO CB . 30323 1 195 . 1 . 1 18 18 PRO CG C 13 30.111 0.000 . . . . . . A 18 PRO CG . 30323 1 196 . 1 . 1 18 18 PRO CD C 13 52.613 0.000 . . . . . . A 18 PRO CD . 30323 1 197 . 1 . 1 19 19 GLY H H 1 8.484 0.001 . . . . . . A 19 GLY H . 30323 1 198 . 1 . 1 19 19 GLY HA2 H 1 3.845 0.000 . . . . . . A 19 GLY HA2 . 30323 1 199 . 1 . 1 19 19 GLY HA3 H 1 3.790 0.000 . . . . . . A 19 GLY HA3 . 30323 1 200 . 1 . 1 19 19 GLY CA C 13 49.928 0.002 . . . . . . A 19 GLY CA . 30323 1 201 . 1 . 1 19 19 GLY N N 15 106.507 0.000 . . . . . . A 19 GLY N . 30323 1 202 . 1 . 1 20 20 ALA H H 1 8.412 0.001 . . . . . . A 20 ALA H . 30323 1 203 . 1 . 1 20 20 ALA HA H 1 4.498 0.006 . . . . . . A 20 ALA HA . 30323 1 204 . 1 . 1 20 20 ALA HB1 H 1 1.409 0.001 . . . . . . A 20 ALA HB1 . 30323 1 205 . 1 . 1 20 20 ALA HB2 H 1 1.409 0.001 . . . . . . A 20 ALA HB2 . 30323 1 206 . 1 . 1 20 20 ALA HB3 H 1 1.409 0.001 . . . . . . A 20 ALA HB3 . 30323 1 207 . 1 . 1 20 20 ALA CA C 13 54.363 0.000 . . . . . . A 20 ALA CA . 30323 1 208 . 1 . 1 20 20 ALA CB C 13 21.029 0.000 . . . . . . A 20 ALA CB . 30323 1 209 . 1 . 1 20 20 ALA N N 15 125.076 0.000 . . . . . . A 20 ALA N . 30323 1 210 . 1 . 1 21 21 CYS H H 1 8.231 0.002 . . . . . . A 21 CYS H . 30323 1 211 . 1 . 1 21 21 CYS HA H 1 4.700 0.000 . . . . . . A 21 CYS HA . 30323 1 212 . 1 . 1 21 21 CYS HB2 H 1 3.232 0.001 . . . . . . A 21 CYS HB2 . 30323 1 213 . 1 . 1 21 21 CYS HB3 H 1 3.308 0.001 . . . . . . A 21 CYS HB3 . 30323 1 214 . 1 . 1 21 21 CYS CA C 13 58.739 0.000 . . . . . . A 21 CYS CA . 30323 1 215 . 1 . 1 21 21 CYS CB C 13 48.237 0.000 . . . . . . A 21 CYS CB . 30323 1 216 . 1 . 1 21 21 CYS N N 15 117.272 0.000 . . . . . . A 21 CYS N . 30323 1 217 . 1 . 1 22 22 ILE H H 1 9.042 0.003 . . . . . . A 22 ILE H . 30323 1 218 . 1 . 1 22 22 ILE HA H 1 4.426 0.001 . . . . . . A 22 ILE HA . 30323 1 219 . 1 . 1 22 22 ILE HB H 1 1.931 0.001 . . . . . . A 22 ILE HB . 30323 1 220 . 1 . 1 22 22 ILE HG12 H 1 0.982 0.001 . . . . . . A 22 ILE HG12 . 30323 1 221 . 1 . 1 22 22 ILE HG13 H 1 1.095 0.001 . . . . . . A 22 ILE HG13 . 30323 1 222 . 1 . 1 22 22 ILE HG21 H 1 0.871 0.002 . . . . . . A 22 ILE HG21 . 30323 1 223 . 1 . 1 22 22 ILE HG22 H 1 0.871 0.002 . . . . . . A 22 ILE HG22 . 30323 1 224 . 1 . 1 22 22 ILE HG23 H 1 0.871 0.002 . . . . . . A 22 ILE HG23 . 30323 1 225 . 1 . 1 22 22 ILE HD11 H 1 0.829 0.002 . . . . . . A 22 ILE HD11 . 30323 1 226 . 1 . 1 22 22 ILE HD12 H 1 0.829 0.002 . . . . . . A 22 ILE HD12 . 30323 1 227 . 1 . 1 22 22 ILE HD13 H 1 0.829 0.002 . . . . . . A 22 ILE HD13 . 30323 1 228 . 1 . 1 22 22 ILE CA C 13 58.321 0.000 . . . . . . A 22 ILE CA . 30323 1 229 . 1 . 1 22 22 ILE CB C 13 43.967 0.000 . . . . . . A 22 ILE CB . 30323 1 230 . 1 . 1 22 22 ILE CG1 C 13 28.660 0.005 . . . . . . A 22 ILE CG1 . 30323 1 231 . 1 . 1 22 22 ILE CG2 C 13 22.087 0.000 . . . . . . A 22 ILE CG2 . 30323 1 232 . 1 . 1 22 22 ILE CD1 C 13 17.011 0.000 . . . . . . A 22 ILE CD1 . 30323 1 233 . 1 . 1 22 22 ILE N N 15 113.188 0.000 . . . . . . A 22 ILE N . 30323 1 234 . 1 . 1 23 23 CYS H H 1 8.943 0.001 . . . . . . A 23 CYS H . 30323 1 235 . 1 . 1 23 23 CYS HA H 1 4.980 0.001 . . . . . . A 23 CYS HA . 30323 1 236 . 1 . 1 23 23 CYS HB2 H 1 2.815 0.001 . . . . . . A 23 CYS HB2 . 30323 1 237 . 1 . 1 23 23 CYS HB3 H 1 2.506 0.002 . . . . . . A 23 CYS HB3 . 30323 1 238 . 1 . 1 23 23 CYS CA C 13 57.626 0.000 . . . . . . A 23 CYS CA . 30323 1 239 . 1 . 1 23 23 CYS CB C 13 40.790 0.005 . . . . . . A 23 CYS CB . 30323 1 240 . 1 . 1 23 23 CYS N N 15 120.395 0.000 . . . . . . A 23 CYS N . 30323 1 241 . 1 . 1 24 24 ARG H H 1 8.143 0.002 . . . . . . A 24 ARG H . 30323 1 242 . 1 . 1 24 24 ARG HA H 1 4.347 0.001 . . . . . . A 24 ARG HA . 30323 1 243 . 1 . 1 24 24 ARG HB2 H 1 2.072 0.002 . . . . . . A 24 ARG HB2 . 30323 1 244 . 1 . 1 24 24 ARG HB3 H 1 2.526 0.002 . . . . . . A 24 ARG HB3 . 30323 1 245 . 1 . 1 24 24 ARG HG2 H 1 1.757 0.001 . . . . . . A 24 ARG HG2 . 30323 1 246 . 1 . 1 24 24 ARG HG3 H 1 1.633 0.001 . . . . . . A 24 ARG HG3 . 30323 1 247 . 1 . 1 24 24 ARG HD2 H 1 3.261 0.001 . . . . . . A 24 ARG HD2 . 30323 1 248 . 1 . 1 24 24 ARG HD3 H 1 3.269 0.003 . . . . . . A 24 ARG HD3 . 30323 1 249 . 1 . 1 24 24 ARG HE H 1 6.910 0.001 . . . . . . A 24 ARG HE . 30323 1 250 . 1 . 1 24 24 ARG CA C 13 59.074 0.000 . . . . . . A 24 ARG CA . 30323 1 251 . 1 . 1 24 24 ARG CB C 13 33.795 0.001 . . . . . . A 24 ARG CB . 30323 1 252 . 1 . 1 24 24 ARG CG C 13 30.513 0.004 . . . . . . A 24 ARG CG . 30323 1 253 . 1 . 1 24 24 ARG CD C 13 45.936 0.000 . . . . . . A 24 ARG CD . 30323 1 254 . 1 . 1 24 24 ARG N N 15 128.615 0.000 . . . . . . A 24 ARG N . 30323 1 255 . 1 . 1 24 24 ARG NE N 15 118.194 0.000 . . . . . . A 24 ARG NE . 30323 1 256 . 1 . 1 25 25 GLY H H 1 8.899 0.001 . . . . . . A 25 GLY H . 30323 1 257 . 1 . 1 25 25 GLY HA2 H 1 3.945 0.000 . . . . . . A 25 GLY HA2 . 30323 1 258 . 1 . 1 25 25 GLY HA3 H 1 3.944 0.001 . . . . . . A 25 GLY HA3 . 30323 1 259 . 1 . 1 25 25 GLY CA C 13 49.467 0.000 . . . . . . A 25 GLY CA . 30323 1 260 . 1 . 1 25 25 GLY N N 15 108.243 0.000 . . . . . . A 25 GLY N . 30323 1 261 . 1 . 1 26 26 ASN H H 1 7.811 0.001 . . . . . . A 26 ASN H . 30323 1 262 . 1 . 1 26 26 ASN HA H 1 4.722 0.004 . . . . . . A 26 ASN HA . 30323 1 263 . 1 . 1 26 26 ASN HB2 H 1 2.880 0.002 . . . . . . A 26 ASN HB2 . 30323 1 264 . 1 . 1 26 26 ASN HB3 H 1 3.342 0.001 . . . . . . A 26 ASN HB3 . 30323 1 265 . 1 . 1 26 26 ASN HD21 H 1 7.562 0.000 . . . . . . A 26 ASN HD21 . 30323 1 266 . 1 . 1 26 26 ASN HD22 H 1 6.596 0.002 . . . . . . A 26 ASN HD22 . 30323 1 267 . 1 . 1 26 26 ASN CA C 13 54.841 0.000 . . . . . . A 26 ASN CA . 30323 1 268 . 1 . 1 26 26 ASN CB C 13 39.628 0.004 . . . . . . A 26 ASN CB . 30323 1 269 . 1 . 1 26 26 ASN N N 15 115.744 0.000 . . . . . . A 26 ASN N . 30323 1 270 . 1 . 1 26 26 ASN ND2 N 15 108.550 0.002 . . . . . . A 26 ASN ND2 . 30323 1 271 . 1 . 1 27 27 GLY H H 1 8.410 0.001 . . . . . . A 27 GLY H . 30323 1 272 . 1 . 1 27 27 GLY HA2 H 1 3.717 0.002 . . . . . . A 27 GLY HA2 . 30323 1 273 . 1 . 1 27 27 GLY HA3 H 1 4.013 0.000 . . . . . . A 27 GLY HA3 . 30323 1 274 . 1 . 1 27 27 GLY CA C 13 48.990 0.006 . . . . . . A 27 GLY CA . 30323 1 275 . 1 . 1 27 27 GLY N N 15 107.308 0.000 . . . . . . A 27 GLY N . 30323 1 276 . 1 . 1 28 28 TYR H H 1 7.306 0.003 . . . . . . A 28 TYR H . 30323 1 277 . 1 . 1 28 28 TYR HA H 1 5.277 0.001 . . . . . . A 28 TYR HA . 30323 1 278 . 1 . 1 28 28 TYR HB2 H 1 3.062 0.001 . . . . . . A 28 TYR HB2 . 30323 1 279 . 1 . 1 28 28 TYR HB3 H 1 2.661 0.001 . . . . . . A 28 TYR HB3 . 30323 1 280 . 1 . 1 28 28 TYR HD1 H 1 6.858 0.004 . . . . . . A 28 TYR HD1 . 30323 1 281 . 1 . 1 28 28 TYR HD2 H 1 6.858 0.004 . . . . . . A 28 TYR HD2 . 30323 1 282 . 1 . 1 28 28 TYR HE1 H 1 6.713 0.003 . . . . . . A 28 TYR HE1 . 30323 1 283 . 1 . 1 28 28 TYR HE2 H 1 6.713 0.003 . . . . . . A 28 TYR HE2 . 30323 1 284 . 1 . 1 28 28 TYR CA C 13 59.768 0.000 . . . . . . A 28 TYR CA . 30323 1 285 . 1 . 1 28 28 TYR CB C 13 44.323 0.013 . . . . . . A 28 TYR CB . 30323 1 286 . 1 . 1 28 28 TYR N N 15 119.752 0.000 . . . . . . A 28 TYR N . 30323 1 287 . 1 . 1 29 29 CYS H H 1 8.810 0.001 . . . . . . A 29 CYS H . 30323 1 288 . 1 . 1 29 29 CYS HA H 1 5.393 0.001 . . . . . . A 29 CYS HA . 30323 1 289 . 1 . 1 29 29 CYS HB2 H 1 2.831 0.001 . . . . . . A 29 CYS HB2 . 30323 1 290 . 1 . 1 29 29 CYS HB3 H 1 3.168 0.000 . . . . . . A 29 CYS HB3 . 30323 1 291 . 1 . 1 29 29 CYS CA C 13 58.256 0.000 . . . . . . A 29 CYS CA . 30323 1 292 . 1 . 1 29 29 CYS CB C 13 43.567 0.000 . . . . . . A 29 CYS CB . 30323 1 293 . 1 . 1 29 29 CYS N N 15 120.709 0.000 . . . . . . A 29 CYS N . 30323 1 294 . 1 . 1 30 30 GLY H H 1 9.791 0.001 . . . . . . A 30 GLY H . 30323 1 295 . 1 . 1 30 30 GLY HA2 H 1 4.544 0.000 . . . . . . A 30 GLY HA2 . 30323 1 296 . 1 . 1 30 30 GLY HA3 H 1 3.943 0.003 . . . . . . A 30 GLY HA3 . 30323 1 297 . 1 . 1 30 30 GLY CA C 13 48.319 0.001 . . . . . . A 30 GLY CA . 30323 1 298 . 1 . 1 30 30 GLY N N 15 109.587 0.000 . . . . . . A 30 GLY N . 30323 1 299 . 1 . 1 31 31 SER H H 1 8.836 0.001 . . . . . . A 31 SER H . 30323 1 300 . 1 . 1 31 31 SER HA H 1 4.544 0.001 . . . . . . A 31 SER HA . 30323 1 301 . 1 . 1 31 31 SER HB2 H 1 3.912 0.000 . . . . . . A 31 SER HB2 . 30323 1 302 . 1 . 1 31 31 SER HB3 H 1 3.983 0.001 . . . . . . A 31 SER HB3 . 30323 1 303 . 1 . 1 31 31 SER CA C 13 62.296 0.000 . . . . . . A 31 SER CA . 30323 1 304 . 1 . 1 31 31 SER CB C 13 66.662 0.003 . . . . . . A 31 SER CB . 30323 1 305 . 1 . 1 31 31 SER N N 15 115.963 0.000 . . . . . . A 31 SER N . 30323 1 306 . 1 . 1 32 32 GLY H H 1 9.100 0.001 . . . . . . A 32 GLY H . 30323 1 307 . 1 . 1 32 32 GLY HA2 H 1 4.420 0.001 . . . . . . A 32 GLY HA2 . 30323 1 308 . 1 . 1 32 32 GLY HA3 H 1 3.896 0.001 . . . . . . A 32 GLY HA3 . 30323 1 309 . 1 . 1 32 32 GLY CA C 13 47.285 0.000 . . . . . . A 32 GLY CA . 30323 1 310 . 1 . 1 32 32 GLY N N 15 111.351 0.000 . . . . . . A 32 GLY N . 30323 1 311 . 1 . 1 33 33 SER H H 1 8.671 0.003 . . . . . . A 33 SER H . 30323 1 312 . 1 . 1 33 33 SER HA H 1 4.462 0.001 . . . . . . A 33 SER HA . 30323 1 313 . 1 . 1 33 33 SER HB2 H 1 3.914 0.005 . . . . . . A 33 SER HB2 . 30323 1 314 . 1 . 1 33 33 SER HB3 H 1 3.906 0.000 . . . . . . A 33 SER HB3 . 30323 1 315 . 1 . 1 33 33 SER CA C 13 61.763 0.000 . . . . . . A 33 SER CA . 30323 1 316 . 1 . 1 33 33 SER CB C 13 66.205 0.000 . . . . . . A 33 SER CB . 30323 1 317 . 1 . 1 33 33 SER N N 15 115.915 0.000 . . . . . . A 33 SER N . 30323 1 318 . 1 . 1 34 34 ASP H H 1 8.599 0.001 . . . . . . A 34 ASP H . 30323 1 319 . 1 . 1 34 34 ASP HA H 1 4.819 0.002 . . . . . . A 34 ASP HA . 30323 1 320 . 1 . 1 34 34 ASP HB2 H 1 2.949 0.010 . . . . . . A 34 ASP HB2 . 30323 1 321 . 1 . 1 34 34 ASP HB3 H 1 2.903 0.001 . . . . . . A 34 ASP HB3 . 30323 1 322 . 1 . 1 34 34 ASP CA C 13 55.696 0.000 . . . . . . A 34 ASP CA . 30323 1 323 . 1 . 1 34 34 ASP CB C 13 41.190 0.004 . . . . . . A 34 ASP CB . 30323 1 324 . 1 . 1 34 34 ASP N N 15 119.573 0.000 . . . . . . A 34 ASP N . 30323 1 stop_ save_