data_36170 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36170 _Entry.Title ; NMR structure of IRD7 from Capsicum annum. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-06 _Entry.Accession_date 2018-06-08 _Entry.Last_release_date 2018-06-08 _Entry.Original_release_date 2018-06-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 36170 stop_ 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 J. Gartia J. . . . 36170 2 R. Barnwal R. P. . . 36170 3 K. Chary K. V.R. . . 36170 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Capsicum annum' . 36170 'PLANT PROTEIN' . 36170 inhibitor . 36170 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36170 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 184 36170 '15N chemical shifts' 50 36170 '1H chemical shifts' 264 36170 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 . . 2019-07-03 2018-03-06 update BMRB 'update entry citation' 36170 1 . . 2019-03-25 2018-03-06 original author 'original release' 36170 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36171 'NMR structure of IRD12 from Capsicum annum' 36170 PDB 5ZFN . 36170 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36170 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s12104-018-9846-z _Citation.PubMed_ID 30229451 _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N NMR assignments of two plant protease inhibitors (IRD7 and IRD12) from the plant Capsicum annuum ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assign.' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 31 _Citation.Page_last 35 _Citation.Year 2019 _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 Janeka Gartia J. . . . 36170 1 2 'Ravi Pratap' Barnwal R. P. . . 36170 1 3 Raveendra Anangi R. . . . 36170 1 4 Ashok Giri A. R. . . 36170 1 5 Glenn King G. . . . 36170 1 6 Kandala Chary . . . . 36170 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36170 _Assembly.ID 1 _Assembly.Name 'Pin-II type proteinase inhibitor 15' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 36170 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 entity_1 1 CYS 4 4 SG . 1 entity_1 1 CYS 41 41 SG . . . 4 CYS . . . . 41 CYS . 36170 1 2 disulfide single . 1 entity_1 1 CYS 7 7 SG . 1 entity_1 1 CYS 25 25 SG . . . 7 CYS . . . . 25 CYS . 36170 1 3 disulfide single . 1 entity_1 1 CYS 8 8 SG . 1 entity_1 1 CYS 37 37 SG . . . 8 CYS . . . . 37 CYS . 36170 1 4 disulfide single . 1 entity_1 1 CYS 14 14 SG . 1 entity_1 1 CYS 50 50 SG . . . 14 CYS . . . . 50 CYS . 36170 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 4 4 HG . 4 . . 36170 1 2 . 1 1 CYS 7 7 HG . 7 . . 36170 1 3 . 1 1 CYS 8 8 HG . 8 . . 36170 1 4 . 1 1 CYS 14 14 HG . 14 . . 36170 1 5 . 1 1 CYS 41 41 HG . 41 . . 36170 1 6 . 1 1 CYS 25 25 HG . 25 . . 36170 1 7 . 1 1 CYS 37 37 HG . 37 . . 36170 1 8 . 1 1 CYS 50 50 HG . 50 . . 36170 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36170 _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 ; EPICTNCCAGLKGCNYYNAD GTFICEGESDPNHPKACPKN CDPNIAYSLC ; _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 50 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5363.004 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID IRD7 na 36170 1 stop_ 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 GLU . 36170 1 2 2 PRO . 36170 1 3 3 ILE . 36170 1 4 4 CYS . 36170 1 5 5 THR . 36170 1 6 6 ASN . 36170 1 7 7 CYS . 36170 1 8 8 CYS . 36170 1 9 9 ALA . 36170 1 10 10 GLY . 36170 1 11 11 LEU . 36170 1 12 12 LYS . 36170 1 13 13 GLY . 36170 1 14 14 CYS . 36170 1 15 15 ASN . 36170 1 16 16 TYR . 36170 1 17 17 TYR . 36170 1 18 18 ASN . 36170 1 19 19 ALA . 36170 1 20 20 ASP . 36170 1 21 21 GLY . 36170 1 22 22 THR . 36170 1 23 23 PHE . 36170 1 24 24 ILE . 36170 1 25 25 CYS . 36170 1 26 26 GLU . 36170 1 27 27 GLY . 36170 1 28 28 GLU . 36170 1 29 29 SER . 36170 1 30 30 ASP . 36170 1 31 31 PRO . 36170 1 32 32 ASN . 36170 1 33 33 HIS . 36170 1 34 34 PRO . 36170 1 35 35 LYS . 36170 1 36 36 ALA . 36170 1 37 37 CYS . 36170 1 38 38 PRO . 36170 1 39 39 LYS . 36170 1 40 40 ASN . 36170 1 41 41 CYS . 36170 1 42 42 ASP . 36170 1 43 43 PRO . 36170 1 44 44 ASN . 36170 1 45 45 ILE . 36170 1 46 46 ALA . 36170 1 47 47 TYR . 36170 1 48 48 SER . 36170 1 49 49 LEU . 36170 1 50 50 CYS . 36170 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 . GLU 1 1 36170 1 . PRO 2 2 36170 1 . ILE 3 3 36170 1 . CYS 4 4 36170 1 . THR 5 5 36170 1 . ASN 6 6 36170 1 . CYS 7 7 36170 1 . CYS 8 8 36170 1 . ALA 9 9 36170 1 . GLY 10 10 36170 1 . LEU 11 11 36170 1 . LYS 12 12 36170 1 . GLY 13 13 36170 1 . CYS 14 14 36170 1 . ASN 15 15 36170 1 . TYR 16 16 36170 1 . TYR 17 17 36170 1 . ASN 18 18 36170 1 . ALA 19 19 36170 1 . ASP 20 20 36170 1 . GLY 21 21 36170 1 . THR 22 22 36170 1 . PHE 23 23 36170 1 . ILE 24 24 36170 1 . CYS 25 25 36170 1 . GLU 26 26 36170 1 . GLY 27 27 36170 1 . GLU 28 28 36170 1 . SER 29 29 36170 1 . ASP 30 30 36170 1 . PRO 31 31 36170 1 . ASN 32 32 36170 1 . HIS 33 33 36170 1 . PRO 34 34 36170 1 . LYS 35 35 36170 1 . ALA 36 36 36170 1 . CYS 37 37 36170 1 . PRO 38 38 36170 1 . LYS 39 39 36170 1 . ASN 40 40 36170 1 . CYS 41 41 36170 1 . ASP 42 42 36170 1 . PRO 43 43 36170 1 . ASN 44 44 36170 1 . ILE 45 45 36170 1 . ALA 46 46 36170 1 . TYR 47 47 36170 1 . SER 48 48 36170 1 . LEU 49 49 36170 1 . CYS 50 50 36170 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 36170 _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 . 4072 organism . 'Capsicum annuum' 'Bell pepper' . . Eukaryota Viridiplantae Capsicum annuum . . . . . . . . . . . . . 36170 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 36170 _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' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 36170 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36170 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM [U-95% 13C; U-95% 15N] IRD7, 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 IRD7 '[U-95% 13C; U-95% 15N]' 1 $assembly 1 $entity_1 . protein 1.0 . . mM . . . . 36170 1 2 Phosphate 'natural abundance' . . . . . buffer 50 . . mM . . . . 36170 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36170 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36170 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 36170 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 36170 1 pH 6 . pH 36170 1 pressure 1 . atm 36170 1 temperature 298 . K 36170 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36170 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36170 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 36170 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36170 _Software.ID 2 _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 . . 36170 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 36170 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36170 _Software.ID 3 _Software.Type . _Software.Name CcpNMR _Software.Version 3.97 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36170 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 36170 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36170 _Software.ID 4 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 36170 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 36170 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36170 _Software.ID 5 _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' . . 36170 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 36170 5 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 36170 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 36170 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceIII . 800 . . . 36170 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 36170 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 8 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 1 9 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 36170 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 36170 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 36170 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.000000000 . . . . . 36170 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36170 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 36170 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36170 1 2 '3D CBCA(CO)NH' 1 $sample_1 isotropic 36170 1 3 '3D HNCACB' 1 $sample_1 isotropic 36170 1 4 '3D HNCO' 1 $sample_1 isotropic 36170 1 5 '3D HCCH-TOCSY' 1 $sample_1 isotropic 36170 1 6 '3D 1H-15N NOESY' 1 $sample_1 isotropic 36170 1 7 '3D 1H-13C NOESY aliphatic' 1 $sample_1 isotropic 36170 1 8 '3D HNHA' 1 $sample_1 isotropic 36170 1 9 '3D HNHB' 1 $sample_1 isotropic 36170 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 GLU HA H 1 4.654 0.010 . . . . . . A 1 GLU HA . 36170 1 2 . 1 1 1 1 GLU HB2 H 1 2.071 0.013 . . . . . . A 1 GLU HB2 . 36170 1 3 . 1 1 1 1 GLU HB3 H 1 1.870 0.014 . . . . . . A 1 GLU HB3 . 36170 1 4 . 1 1 1 1 GLU HG2 H 1 2.300 0.000 . . . . . . A 1 GLU HG2 . 36170 1 5 . 1 1 1 1 GLU CA C 13 54.322 0.026 . . . . . . A 1 GLU CA . 36170 1 6 . 1 1 1 1 GLU CB C 13 29.329 0.050 . . . . . . A 1 GLU CB . 36170 1 7 . 1 1 1 1 GLU CG C 13 35.815 0.000 . . . . . . A 1 GLU CG . 36170 1 8 . 1 1 1 1 GLU N N 15 121.601 0.048 . . . . . . A 1 GLU N . 36170 1 9 . 1 1 2 2 PRO HA H 1 4.626 0.001 . . . . . . A 2 PRO HA . 36170 1 10 . 1 1 2 2 PRO HB2 H 1 2.330 0.000 . . . . . . A 2 PRO HB2 . 36170 1 11 . 1 1 2 2 PRO HG2 H 1 2.044 0.002 . . . . . . A 2 PRO HG2 . 36170 1 12 . 1 1 2 2 PRO HD2 H 1 3.827 0.000 . . . . . . A 2 PRO HD2 . 36170 1 13 . 1 1 2 2 PRO C C 13 176.861 0.000 . . . . . . A 2 PRO C . 36170 1 14 . 1 1 2 2 PRO CA C 13 62.967 0.090 . . . . . . A 2 PRO CA . 36170 1 15 . 1 1 2 2 PRO CB C 13 32.115 0.000 . . . . . . A 2 PRO CB . 36170 1 16 . 1 1 2 2 PRO CG C 13 27.282 0.000 . . . . . . A 2 PRO CG . 36170 1 17 . 1 1 2 2 PRO CD C 13 50.284 0.000 . . . . . . A 2 PRO CD . 36170 1 18 . 1 1 3 3 ILE H H 1 8.076 0.005 . . . . . . A 3 ILE H . 36170 1 19 . 1 1 3 3 ILE HA H 1 4.195 0.006 . . . . . . A 3 ILE HA . 36170 1 20 . 1 1 3 3 ILE HB H 1 1.810 0.011 . . . . . . A 3 ILE HB . 36170 1 21 . 1 1 3 3 ILE HG12 H 1 1.371 0.010 . . . . . . A 3 ILE HG12 . 36170 1 22 . 1 1 3 3 ILE HG21 H 1 0.889 0.008 . . . . . . A 3 ILE HG21 . 36170 1 23 . 1 1 3 3 ILE HG22 H 1 0.889 0.008 . . . . . . A 3 ILE HG22 . 36170 1 24 . 1 1 3 3 ILE HG23 H 1 0.889 0.008 . . . . . . A 3 ILE HG23 . 36170 1 25 . 1 1 3 3 ILE HD11 H 1 0.895 0.003 . . . . . . A 3 ILE HD11 . 36170 1 26 . 1 1 3 3 ILE HD12 H 1 0.895 0.003 . . . . . . A 3 ILE HD12 . 36170 1 27 . 1 1 3 3 ILE HD13 H 1 0.895 0.003 . . . . . . A 3 ILE HD13 . 36170 1 28 . 1 1 3 3 ILE C C 13 173.994 0.000 . . . . . . A 3 ILE C . 36170 1 29 . 1 1 3 3 ILE CA C 13 60.902 0.025 . . . . . . A 3 ILE CA . 36170 1 30 . 1 1 3 3 ILE CB C 13 39.520 0.047 . . . . . . A 3 ILE CB . 36170 1 31 . 1 1 3 3 ILE CG1 C 13 27.383 0.111 . . . . . . A 3 ILE CG1 . 36170 1 32 . 1 1 3 3 ILE CG2 C 13 17.461 0.072 . . . . . . A 3 ILE CG2 . 36170 1 33 . 1 1 3 3 ILE CD1 C 13 13.622 0.061 . . . . . . A 3 ILE CD1 . 36170 1 34 . 1 1 3 3 ILE N N 15 119.779 0.012 . . . . . . A 3 ILE N . 36170 1 35 . 1 1 4 4 CYS H H 1 8.467 0.007 . . . . . . A 4 CYS H . 36170 1 36 . 1 1 4 4 CYS HA H 1 4.983 0.008 . . . . . . A 4 CYS HA . 36170 1 37 . 1 1 4 4 CYS HB2 H 1 2.825 0.008 . . . . . . A 4 CYS HB2 . 36170 1 38 . 1 1 4 4 CYS HB3 H 1 3.283 0.010 . . . . . . A 4 CYS HB3 . 36170 1 39 . 1 1 4 4 CYS C C 13 173.642 0.000 . . . . . . A 4 CYS C . 36170 1 40 . 1 1 4 4 CYS CA C 13 55.527 0.063 . . . . . . A 4 CYS CA . 36170 1 41 . 1 1 4 4 CYS CB C 13 42.830 0.116 . . . . . . A 4 CYS CB . 36170 1 42 . 1 1 4 4 CYS N N 15 124.821 0.029 . . . . . . A 4 CYS N . 36170 1 43 . 1 1 5 5 THR H H 1 9.114 0.002 . . . . . . A 5 THR H . 36170 1 44 . 1 1 5 5 THR HA H 1 4.498 0.001 . . . . . . A 5 THR HA . 36170 1 45 . 1 1 5 5 THR HB H 1 3.954 0.006 . . . . . . A 5 THR HB . 36170 1 46 . 1 1 5 5 THR HG21 H 1 0.637 0.005 . . . . . . A 5 THR HG21 . 36170 1 47 . 1 1 5 5 THR HG22 H 1 0.637 0.005 . . . . . . A 5 THR HG22 . 36170 1 48 . 1 1 5 5 THR HG23 H 1 0.637 0.005 . . . . . . A 5 THR HG23 . 36170 1 49 . 1 1 5 5 THR C C 13 171.867 0.000 . . . . . . A 5 THR C . 36170 1 50 . 1 1 5 5 THR CA C 13 60.250 0.052 . . . . . . A 5 THR CA . 36170 1 51 . 1 1 5 5 THR CB C 13 68.135 0.043 . . . . . . A 5 THR CB . 36170 1 52 . 1 1 5 5 THR CG2 C 13 18.554 0.075 . . . . . . A 5 THR CG2 . 36170 1 53 . 1 1 5 5 THR N N 15 121.915 0.030 . . . . . . A 5 THR N . 36170 1 54 . 1 1 6 6 ASN H H 1 8.418 0.002 . . . . . . A 6 ASN H . 36170 1 55 . 1 1 6 6 ASN HA H 1 4.515 0.003 . . . . . . A 6 ASN HA . 36170 1 56 . 1 1 6 6 ASN HB2 H 1 3.008 0.004 . . . . . . A 6 ASN HB2 . 36170 1 57 . 1 1 6 6 ASN HD21 H 1 6.449 0.001 . . . . . . A 6 ASN HD21 . 36170 1 58 . 1 1 6 6 ASN HD22 H 1 7.262 0.001 . . . . . . A 6 ASN HD22 . 36170 1 59 . 1 1 6 6 ASN C C 13 173.616 0.000 . . . . . . A 6 ASN C . 36170 1 60 . 1 1 6 6 ASN CA C 13 52.093 0.039 . . . . . . A 6 ASN CA . 36170 1 61 . 1 1 6 6 ASN CB C 13 40.663 0.047 . . . . . . A 6 ASN CB . 36170 1 62 . 1 1 6 6 ASN CG C 13 175.021 0.000 . . . . . . A 6 ASN CG . 36170 1 63 . 1 1 6 6 ASN N N 15 114.704 0.030 . . . . . . A 6 ASN N . 36170 1 64 . 1 1 6 6 ASN ND2 N 15 115.368 0.024 . . . . . . A 6 ASN ND2 . 36170 1 65 . 1 1 7 7 CYS H H 1 9.185 0.004 . . . . . . A 7 CYS H . 36170 1 66 . 1 1 7 7 CYS HA H 1 5.364 0.000 . . . . . . A 7 CYS HA . 36170 1 67 . 1 1 7 7 CYS HB2 H 1 2.930 0.000 . . . . . . A 7 CYS HB2 . 36170 1 68 . 1 1 7 7 CYS C C 13 174.090 0.000 . . . . . . A 7 CYS C . 36170 1 69 . 1 1 7 7 CYS CA C 13 60.200 0.001 . . . . . . A 7 CYS CA . 36170 1 70 . 1 1 7 7 CYS CB C 13 40.955 0.037 . . . . . . A 7 CYS CB . 36170 1 71 . 1 1 7 7 CYS N N 15 116.963 0.031 . . . . . . A 7 CYS N . 36170 1 72 . 1 1 8 8 CYS H H 1 7.607 0.005 . . . . . . A 8 CYS H . 36170 1 73 . 1 1 8 8 CYS HA H 1 4.098 0.006 . . . . . . A 8 CYS HA . 36170 1 74 . 1 1 8 8 CYS HB2 H 1 2.743 0.014 . . . . . . A 8 CYS HB2 . 36170 1 75 . 1 1 8 8 CYS HB3 H 1 3.339 0.004 . . . . . . A 8 CYS HB3 . 36170 1 76 . 1 1 8 8 CYS C C 13 174.615 0.000 . . . . . . A 8 CYS C . 36170 1 77 . 1 1 8 8 CYS CA C 13 59.603 0.067 . . . . . . A 8 CYS CA . 36170 1 78 . 1 1 8 8 CYS CB C 13 34.102 0.038 . . . . . . A 8 CYS CB . 36170 1 79 . 1 1 8 8 CYS N N 15 117.348 0.017 . . . . . . A 8 CYS N . 36170 1 80 . 1 1 9 9 ALA H H 1 7.926 0.002 . . . . . . A 9 ALA H . 36170 1 81 . 1 1 9 9 ALA HA H 1 3.945 0.007 . . . . . . A 9 ALA HA . 36170 1 82 . 1 1 9 9 ALA HB1 H 1 1.147 0.004 . . . . . . A 9 ALA HB1 . 36170 1 83 . 1 1 9 9 ALA HB2 H 1 1.147 0.004 . . . . . . A 9 ALA HB2 . 36170 1 84 . 1 1 9 9 ALA HB3 H 1 1.147 0.004 . . . . . . A 9 ALA HB3 . 36170 1 85 . 1 1 9 9 ALA C C 13 179.016 0.000 . . . . . . A 9 ALA C . 36170 1 86 . 1 1 9 9 ALA CA C 13 52.622 0.037 . . . . . . A 9 ALA CA . 36170 1 87 . 1 1 9 9 ALA CB C 13 19.421 0.069 . . . . . . A 9 ALA CB . 36170 1 88 . 1 1 9 9 ALA N N 15 120.289 0.014 . . . . . . A 9 ALA N . 36170 1 89 . 1 1 10 10 GLY H H 1 8.056 0.003 . . . . . . A 10 GLY H . 36170 1 90 . 1 1 10 10 GLY HA2 H 1 3.886 0.009 . . . . . . A 10 GLY HA2 . 36170 1 91 . 1 1 10 10 GLY HA3 H 1 3.172 0.006 . . . . . . A 10 GLY HA3 . 36170 1 92 . 1 1 10 10 GLY C C 13 170.960 0.000 . . . . . . A 10 GLY C . 36170 1 93 . 1 1 10 10 GLY CA C 13 44.416 0.072 . . . . . . A 10 GLY CA . 36170 1 94 . 1 1 10 10 GLY N N 15 107.860 0.027 . . . . . . A 10 GLY N . 36170 1 95 . 1 1 11 11 LEU H H 1 8.131 0.004 . . . . . . A 11 LEU H . 36170 1 96 . 1 1 11 11 LEU HA H 1 4.626 0.000 . . . . . . A 11 LEU HA . 36170 1 97 . 1 1 11 11 LEU HB2 H 1 1.503 0.008 . . . . . . A 11 LEU HB2 . 36170 1 98 . 1 1 11 11 LEU HB3 H 1 1.698 0.009 . . . . . . A 11 LEU HB3 . 36170 1 99 . 1 1 11 11 LEU HG H 1 1.768 0.000 . . . . . . A 11 LEU HG . 36170 1 100 . 1 1 11 11 LEU HD11 H 1 0.809 0.007 . . . . . . A 11 LEU HD11 . 36170 1 101 . 1 1 11 11 LEU HD12 H 1 0.809 0.007 . . . . . . A 11 LEU HD12 . 36170 1 102 . 1 1 11 11 LEU HD13 H 1 0.809 0.007 . . . . . . A 11 LEU HD13 . 36170 1 103 . 1 1 11 11 LEU HD21 H 1 0.976 0.007 . . . . . . A 11 LEU HD21 . 36170 1 104 . 1 1 11 11 LEU HD22 H 1 0.976 0.007 . . . . . . A 11 LEU HD22 . 36170 1 105 . 1 1 11 11 LEU HD23 H 1 0.976 0.007 . . . . . . A 11 LEU HD23 . 36170 1 106 . 1 1 11 11 LEU C C 13 177.807 0.000 . . . . . . A 11 LEU C . 36170 1 107 . 1 1 11 11 LEU CA C 13 54.557 0.000 . . . . . . A 11 LEU CA . 36170 1 108 . 1 1 11 11 LEU CB C 13 43.100 0.087 . . . . . . A 11 LEU CB . 36170 1 109 . 1 1 11 11 LEU CG C 13 27.826 0.000 . . . . . . A 11 LEU CG . 36170 1 110 . 1 1 11 11 LEU CD1 C 13 22.999 0.068 . . . . . . A 11 LEU CD1 . 36170 1 111 . 1 1 11 11 LEU CD2 C 13 25.147 0.031 . . . . . . A 11 LEU CD2 . 36170 1 112 . 1 1 11 11 LEU N N 15 120.576 0.049 . . . . . . A 11 LEU N . 36170 1 113 . 1 1 12 12 LYS H H 1 8.416 0.003 . . . . . . A 12 LYS H . 36170 1 114 . 1 1 12 12 LYS HA H 1 4.177 0.006 . . . . . . A 12 LYS HA . 36170 1 115 . 1 1 12 12 LYS HB2 H 1 1.415 0.011 . . . . . . A 12 LYS HB2 . 36170 1 116 . 1 1 12 12 LYS HB3 H 1 1.702 0.000 . . . . . . A 12 LYS HB3 . 36170 1 117 . 1 1 12 12 LYS HG2 H 1 1.297 0.024 . . . . . . A 12 LYS HG2 . 36170 1 118 . 1 1 12 12 LYS HG3 H 1 1.393 0.032 . . . . . . A 12 LYS HG3 . 36170 1 119 . 1 1 12 12 LYS HD2 H 1 1.676 0.000 . . . . . . A 12 LYS HD2 . 36170 1 120 . 1 1 12 12 LYS HD3 H 1 1.599 0.000 . . . . . . A 12 LYS HD3 . 36170 1 121 . 1 1 12 12 LYS HE2 H 1 2.962 0.009 . . . . . . A 12 LYS HE2 . 36170 1 122 . 1 1 12 12 LYS C C 13 177.860 0.000 . . . . . . A 12 LYS C . 36170 1 123 . 1 1 12 12 LYS CA C 13 57.522 0.017 . . . . . . A 12 LYS CA . 36170 1 124 . 1 1 12 12 LYS CB C 13 32.547 0.065 . . . . . . A 12 LYS CB . 36170 1 125 . 1 1 12 12 LYS CG C 13 24.684 0.029 . . . . . . A 12 LYS CG . 36170 1 126 . 1 1 12 12 LYS CD C 13 29.375 0.000 . . . . . . A 12 LYS CD . 36170 1 127 . 1 1 12 12 LYS CE C 13 42.086 0.010 . . . . . . A 12 LYS CE . 36170 1 128 . 1 1 12 12 LYS N N 15 123.921 0.042 . . . . . . A 12 LYS N . 36170 1 129 . 1 1 13 13 GLY H H 1 9.332 0.006 . . . . . . A 13 GLY H . 36170 1 130 . 1 1 13 13 GLY HA2 H 1 4.311 0.008 . . . . . . A 13 GLY HA2 . 36170 1 131 . 1 1 13 13 GLY HA3 H 1 3.609 0.013 . . . . . . A 13 GLY HA3 . 36170 1 132 . 1 1 13 13 GLY C C 13 174.046 0.000 . . . . . . A 13 GLY C . 36170 1 133 . 1 1 13 13 GLY CA C 13 45.115 0.044 . . . . . . A 13 GLY CA . 36170 1 134 . 1 1 13 13 GLY N N 15 114.478 0.142 . . . . . . A 13 GLY N . 36170 1 135 . 1 1 14 14 CYS H H 1 8.416 0.007 . . . . . . A 14 CYS H . 36170 1 136 . 1 1 14 14 CYS HA H 1 5.060 0.007 . . . . . . A 14 CYS HA . 36170 1 137 . 1 1 14 14 CYS HB2 H 1 2.108 0.006 . . . . . . A 14 CYS HB2 . 36170 1 138 . 1 1 14 14 CYS HB3 H 1 3.680 0.004 . . . . . . A 14 CYS HB3 . 36170 1 139 . 1 1 14 14 CYS C C 13 171.726 0.000 . . . . . . A 14 CYS C . 36170 1 140 . 1 1 14 14 CYS CA C 13 55.744 0.050 . . . . . . A 14 CYS CA . 36170 1 141 . 1 1 14 14 CYS CB C 13 46.783 0.072 . . . . . . A 14 CYS CB . 36170 1 142 . 1 1 14 14 CYS N N 15 117.634 0.041 . . . . . . A 14 CYS N . 36170 1 143 . 1 1 15 15 ASN H H 1 8.571 0.008 . . . . . . A 15 ASN H . 36170 1 144 . 1 1 15 15 ASN HA H 1 5.194 0.005 . . . . . . A 15 ASN HA . 36170 1 145 . 1 1 15 15 ASN HB2 H 1 2.322 0.010 . . . . . . A 15 ASN HB2 . 36170 1 146 . 1 1 15 15 ASN HB3 H 1 2.918 0.000 . . . . . . A 15 ASN HB3 . 36170 1 147 . 1 1 15 15 ASN HD21 H 1 6.616 0.003 . . . . . . A 15 ASN HD21 . 36170 1 148 . 1 1 15 15 ASN HD22 H 1 7.117 0.008 . . . . . . A 15 ASN HD22 . 36170 1 149 . 1 1 15 15 ASN C C 13 172.999 0.000 . . . . . . A 15 ASN C . 36170 1 150 . 1 1 15 15 ASN CA C 13 51.566 0.018 . . . . . . A 15 ASN CA . 36170 1 151 . 1 1 15 15 ASN CB C 13 42.439 0.029 . . . . . . A 15 ASN CB . 36170 1 152 . 1 1 15 15 ASN CG C 13 175.554 0.000 . . . . . . A 15 ASN CG . 36170 1 153 . 1 1 15 15 ASN N N 15 119.948 0.045 . . . . . . A 15 ASN N . 36170 1 154 . 1 1 15 15 ASN ND2 N 15 110.929 0.031 . . . . . . A 15 ASN ND2 . 36170 1 155 . 1 1 16 16 TYR H H 1 8.481 0.007 . . . . . . A 16 TYR H . 36170 1 156 . 1 1 16 16 TYR HA H 1 4.668 0.008 . . . . . . A 16 TYR HA . 36170 1 157 . 1 1 16 16 TYR HB2 H 1 2.527 0.027 . . . . . . A 16 TYR HB2 . 36170 1 158 . 1 1 16 16 TYR HD1 H 1 6.855 0.000 . . . . . . A 16 TYR HD1 . 36170 1 159 . 1 1 16 16 TYR HD2 H 1 6.855 0.000 . . . . . . A 16 TYR HD2 . 36170 1 160 . 1 1 16 16 TYR HE1 H 1 6.450 0.000 . . . . . . A 16 TYR HE1 . 36170 1 161 . 1 1 16 16 TYR HE2 H 1 6.450 0.000 . . . . . . A 16 TYR HE2 . 36170 1 162 . 1 1 16 16 TYR C C 13 174.171 0.000 . . . . . . A 16 TYR C . 36170 1 163 . 1 1 16 16 TYR CA C 13 58.603 0.028 . . . . . . A 16 TYR CA . 36170 1 164 . 1 1 16 16 TYR CB C 13 39.246 0.020 . . . . . . A 16 TYR CB . 36170 1 165 . 1 1 16 16 TYR N N 15 120.161 0.043 . . . . . . A 16 TYR N . 36170 1 166 . 1 1 17 17 TYR H H 1 8.275 0.004 . . . . . . A 17 TYR H . 36170 1 167 . 1 1 17 17 TYR HA H 1 4.892 0.006 . . . . . . A 17 TYR HA . 36170 1 168 . 1 1 17 17 TYR HB2 H 1 2.524 0.010 . . . . . . A 17 TYR HB2 . 36170 1 169 . 1 1 17 17 TYR HB3 H 1 1.092 0.005 . . . . . . A 17 TYR HB3 . 36170 1 170 . 1 1 17 17 TYR HD1 H 1 6.795 0.000 . . . . . . A 17 TYR HD1 . 36170 1 171 . 1 1 17 17 TYR HD2 H 1 6.795 0.000 . . . . . . A 17 TYR HD2 . 36170 1 172 . 1 1 17 17 TYR HE1 H 1 6.647 0.000 . . . . . . A 17 TYR HE1 . 36170 1 173 . 1 1 17 17 TYR HE2 H 1 6.647 0.000 . . . . . . A 17 TYR HE2 . 36170 1 174 . 1 1 17 17 TYR C C 13 175.735 0.000 . . . . . . A 17 TYR C . 36170 1 175 . 1 1 17 17 TYR CA C 13 56.950 0.048 . . . . . . A 17 TYR CA . 36170 1 176 . 1 1 17 17 TYR CB C 13 43.163 0.060 . . . . . . A 17 TYR CB . 36170 1 177 . 1 1 17 17 TYR N N 15 120.061 0.025 . . . . . . A 17 TYR N . 36170 1 178 . 1 1 18 18 ASN H H 1 8.682 0.003 . . . . . . A 18 ASN H . 36170 1 179 . 1 1 18 18 ASN HA H 1 5.077 0.005 . . . . . . A 18 ASN HA . 36170 1 180 . 1 1 18 18 ASN HB2 H 1 3.307 0.009 . . . . . . A 18 ASN HB2 . 36170 1 181 . 1 1 18 18 ASN HD21 H 1 7.780 0.002 . . . . . . A 18 ASN HD21 . 36170 1 182 . 1 1 18 18 ASN HD22 H 1 7.075 0.001 . . . . . . A 18 ASN HD22 . 36170 1 183 . 1 1 18 18 ASN C C 13 176.292 0.000 . . . . . . A 18 ASN C . 36170 1 184 . 1 1 18 18 ASN CA C 13 51.733 0.072 . . . . . . A 18 ASN CA . 36170 1 185 . 1 1 18 18 ASN CB C 13 39.719 0.068 . . . . . . A 18 ASN CB . 36170 1 186 . 1 1 18 18 ASN CG C 13 177.435 0.000 . . . . . . A 18 ASN CG . 36170 1 187 . 1 1 18 18 ASN N N 15 120.435 0.022 . . . . . . A 18 ASN N . 36170 1 188 . 1 1 18 18 ASN ND2 N 15 111.927 0.028 . . . . . . A 18 ASN ND2 . 36170 1 189 . 1 1 19 19 ALA H H 1 8.644 0.002 . . . . . . A 19 ALA H . 36170 1 190 . 1 1 19 19 ALA HA H 1 4.022 0.004 . . . . . . A 19 ALA HA . 36170 1 191 . 1 1 19 19 ALA HB1 H 1 1.430 0.011 . . . . . . A 19 ALA HB1 . 36170 1 192 . 1 1 19 19 ALA HB2 H 1 1.430 0.011 . . . . . . A 19 ALA HB2 . 36170 1 193 . 1 1 19 19 ALA HB3 H 1 1.430 0.011 . . . . . . A 19 ALA HB3 . 36170 1 194 . 1 1 19 19 ALA C C 13 178.601 0.000 . . . . . . A 19 ALA C . 36170 1 195 . 1 1 19 19 ALA CA C 13 55.055 0.026 . . . . . . A 19 ALA CA . 36170 1 196 . 1 1 19 19 ALA CB C 13 18.405 0.079 . . . . . . A 19 ALA CB . 36170 1 197 . 1 1 19 19 ALA N N 15 121.056 0.025 . . . . . . A 19 ALA N . 36170 1 198 . 1 1 20 20 ASP H H 1 7.967 0.004 . . . . . . A 20 ASP H . 36170 1 199 . 1 1 20 20 ASP HA H 1 4.624 0.012 . . . . . . A 20 ASP HA . 36170 1 200 . 1 1 20 20 ASP HB2 H 1 2.855 0.030 . . . . . . A 20 ASP HB2 . 36170 1 201 . 1 1 20 20 ASP C C 13 176.914 0.000 . . . . . . A 20 ASP C . 36170 1 202 . 1 1 20 20 ASP CA C 13 53.736 0.029 . . . . . . A 20 ASP CA . 36170 1 203 . 1 1 20 20 ASP CB C 13 40.490 0.039 . . . . . . A 20 ASP CB . 36170 1 204 . 1 1 20 20 ASP N N 15 115.222 0.027 . . . . . . A 20 ASP N . 36170 1 205 . 1 1 21 21 GLY H H 1 8.552 0.002 . . . . . . A 21 GLY H . 36170 1 206 . 1 1 21 21 GLY HA2 H 1 4.293 0.006 . . . . . . A 21 GLY HA2 . 36170 1 207 . 1 1 21 21 GLY HA3 H 1 4.063 0.011 . . . . . . A 21 GLY HA3 . 36170 1 208 . 1 1 21 21 GLY C C 13 174.779 0.000 . . . . . . A 21 GLY C . 36170 1 209 . 1 1 21 21 GLY CA C 13 45.161 0.036 . . . . . . A 21 GLY CA . 36170 1 210 . 1 1 21 21 GLY N N 15 108.610 0.019 . . . . . . A 21 GLY N . 36170 1 211 . 1 1 22 22 THR H H 1 8.243 0.002 . . . . . . A 22 THR H . 36170 1 212 . 1 1 22 22 THR HA H 1 4.211 0.003 . . . . . . A 22 THR HA . 36170 1 213 . 1 1 22 22 THR HB H 1 4.000 0.009 . . . . . . A 22 THR HB . 36170 1 214 . 1 1 22 22 THR HG21 H 1 1.247 0.010 . . . . . . A 22 THR HG21 . 36170 1 215 . 1 1 22 22 THR HG22 H 1 1.247 0.010 . . . . . . A 22 THR HG22 . 36170 1 216 . 1 1 22 22 THR HG23 H 1 1.247 0.010 . . . . . . A 22 THR HG23 . 36170 1 217 . 1 1 22 22 THR C C 13 174.330 0.000 . . . . . . A 22 THR C . 36170 1 218 . 1 1 22 22 THR CA C 13 63.450 0.044 . . . . . . A 22 THR CA . 36170 1 219 . 1 1 22 22 THR CB C 13 68.818 0.071 . . . . . . A 22 THR CB . 36170 1 220 . 1 1 22 22 THR CG2 C 13 21.933 0.052 . . . . . . A 22 THR CG2 . 36170 1 221 . 1 1 22 22 THR N N 15 119.069 0.028 . . . . . . A 22 THR N . 36170 1 222 . 1 1 23 23 PHE H H 1 8.972 0.007 . . . . . . A 23 PHE H . 36170 1 223 . 1 1 23 23 PHE HA H 1 3.743 0.003 . . . . . . A 23 PHE HA . 36170 1 224 . 1 1 23 23 PHE HB2 H 1 2.807 0.007 . . . . . . A 23 PHE HB2 . 36170 1 225 . 1 1 23 23 PHE HD1 H 1 6.655 0.006 . . . . . . A 23 PHE HD1 . 36170 1 226 . 1 1 23 23 PHE HD2 H 1 6.655 0.006 . . . . . . A 23 PHE HD2 . 36170 1 227 . 1 1 23 23 PHE C C 13 173.831 0.000 . . . . . . A 23 PHE C . 36170 1 228 . 1 1 23 23 PHE CA C 13 59.326 0.030 . . . . . . A 23 PHE CA . 36170 1 229 . 1 1 23 23 PHE CB C 13 39.254 0.093 . . . . . . A 23 PHE CB . 36170 1 230 . 1 1 23 23 PHE N N 15 128.524 0.027 . . . . . . A 23 PHE N . 36170 1 231 . 1 1 24 24 ILE H H 1 8.420 0.003 . . . . . . A 24 ILE H . 36170 1 232 . 1 1 24 24 ILE HA H 1 3.798 0.007 . . . . . . A 24 ILE HA . 36170 1 233 . 1 1 24 24 ILE HB H 1 1.267 0.008 . . . . . . A 24 ILE HB . 36170 1 234 . 1 1 24 24 ILE HG12 H 1 1.155 0.015 . . . . . . A 24 ILE HG12 . 36170 1 235 . 1 1 24 24 ILE HG13 H 1 1.212 0.009 . . . . . . A 24 ILE HG13 . 36170 1 236 . 1 1 24 24 ILE HG21 H 1 0.566 0.006 . . . . . . A 24 ILE HG21 . 36170 1 237 . 1 1 24 24 ILE HG22 H 1 0.566 0.006 . . . . . . A 24 ILE HG22 . 36170 1 238 . 1 1 24 24 ILE HG23 H 1 0.566 0.006 . . . . . . A 24 ILE HG23 . 36170 1 239 . 1 1 24 24 ILE HD11 H 1 0.489 0.008 . . . . . . A 24 ILE HD11 . 36170 1 240 . 1 1 24 24 ILE HD12 H 1 0.489 0.008 . . . . . . A 24 ILE HD12 . 36170 1 241 . 1 1 24 24 ILE HD13 H 1 0.489 0.008 . . . . . . A 24 ILE HD13 . 36170 1 242 . 1 1 24 24 ILE C C 13 175.676 0.000 . . . . . . A 24 ILE C . 36170 1 243 . 1 1 24 24 ILE CA C 13 60.823 0.047 . . . . . . A 24 ILE CA . 36170 1 244 . 1 1 24 24 ILE CB C 13 37.966 0.090 . . . . . . A 24 ILE CB . 36170 1 245 . 1 1 24 24 ILE CG1 C 13 26.151 0.084 . . . . . . A 24 ILE CG1 . 36170 1 246 . 1 1 24 24 ILE CG2 C 13 16.946 0.021 . . . . . . A 24 ILE CG2 . 36170 1 247 . 1 1 24 24 ILE CD1 C 13 11.068 0.028 . . . . . . A 24 ILE CD1 . 36170 1 248 . 1 1 24 24 ILE N N 15 128.438 0.039 . . . . . . A 24 ILE N . 36170 1 249 . 1 1 25 25 CYS H H 1 6.395 0.004 . . . . . . A 25 CYS H . 36170 1 250 . 1 1 25 25 CYS HA H 1 4.240 0.001 . . . . . . A 25 CYS HA . 36170 1 251 . 1 1 25 25 CYS HB2 H 1 3.689 0.000 . . . . . . A 25 CYS HB2 . 36170 1 252 . 1 1 25 25 CYS C C 13 172.029 0.000 . . . . . . A 25 CYS C . 36170 1 253 . 1 1 25 25 CYS CA C 13 55.145 0.022 . . . . . . A 25 CYS CA . 36170 1 254 . 1 1 25 25 CYS CB C 13 46.533 0.000 . . . . . . A 25 CYS CB . 36170 1 255 . 1 1 25 25 CYS N N 15 109.269 0.033 . . . . . . A 25 CYS N . 36170 1 256 . 1 1 26 26 GLU H H 1 8.678 0.011 . . . . . . A 26 GLU H . 36170 1 257 . 1 1 26 26 GLU HA H 1 5.442 0.007 . . . . . . A 26 GLU HA . 36170 1 258 . 1 1 26 26 GLU HB2 H 1 2.186 0.032 . . . . . . A 26 GLU HB2 . 36170 1 259 . 1 1 26 26 GLU HB3 H 1 1.996 0.022 . . . . . . A 26 GLU HB3 . 36170 1 260 . 1 1 26 26 GLU HG2 H 1 3.085 0.011 . . . . . . A 26 GLU HG2 . 36170 1 261 . 1 1 26 26 GLU HG3 H 1 2.601 0.015 . . . . . . A 26 GLU HG3 . 36170 1 262 . 1 1 26 26 GLU C C 13 176.587 0.000 . . . . . . A 26 GLU C . 36170 1 263 . 1 1 26 26 GLU CA C 13 54.395 0.044 . . . . . . A 26 GLU CA . 36170 1 264 . 1 1 26 26 GLU CB C 13 30.328 0.070 . . . . . . A 26 GLU CB . 36170 1 265 . 1 1 26 26 GLU CG C 13 35.283 0.136 . . . . . . A 26 GLU CG . 36170 1 266 . 1 1 26 26 GLU N N 15 123.120 0.042 . . . . . . A 26 GLU N . 36170 1 267 . 1 1 27 27 GLY H H 1 8.448 0.013 . . . . . . A 27 GLY H . 36170 1 268 . 1 1 27 27 GLY HA2 H 1 4.166 0.008 . . . . . . A 27 GLY HA2 . 36170 1 269 . 1 1 27 27 GLY HA3 H 1 3.493 0.011 . . . . . . A 27 GLY HA3 . 36170 1 270 . 1 1 27 27 GLY C C 13 173.775 0.000 . . . . . . A 27 GLY C . 36170 1 271 . 1 1 27 27 GLY CA C 13 45.732 0.040 . . . . . . A 27 GLY CA . 36170 1 272 . 1 1 27 27 GLY N N 15 111.079 0.016 . . . . . . A 27 GLY N . 36170 1 273 . 1 1 28 28 GLU H H 1 7.184 0.002 . . . . . . A 28 GLU H . 36170 1 274 . 1 1 28 28 GLU HA H 1 4.390 0.012 . . . . . . A 28 GLU HA . 36170 1 275 . 1 1 28 28 GLU HB2 H 1 2.360 0.014 . . . . . . A 28 GLU HB2 . 36170 1 276 . 1 1 28 28 GLU HB3 H 1 2.095 0.018 . . . . . . A 28 GLU HB3 . 36170 1 277 . 1 1 28 28 GLU HG2 H 1 2.227 0.021 . . . . . . A 28 GLU HG2 . 36170 1 278 . 1 1 28 28 GLU HG3 H 1 2.428 0.024 . . . . . . A 28 GLU HG3 . 36170 1 279 . 1 1 28 28 GLU C C 13 178.222 0.000 . . . . . . A 28 GLU C . 36170 1 280 . 1 1 28 28 GLU CA C 13 56.027 0.090 . . . . . . A 28 GLU CA . 36170 1 281 . 1 1 28 28 GLU CB C 13 31.434 0.067 . . . . . . A 28 GLU CB . 36170 1 282 . 1 1 28 28 GLU CG C 13 34.979 0.057 . . . . . . A 28 GLU CG . 36170 1 283 . 1 1 28 28 GLU N N 15 116.554 0.026 . . . . . . A 28 GLU N . 36170 1 284 . 1 1 29 29 SER H H 1 9.335 0.002 . . . . . . A 29 SER H . 36170 1 285 . 1 1 29 29 SER HA H 1 4.637 0.007 . . . . . . A 29 SER HA . 36170 1 286 . 1 1 29 29 SER HB2 H 1 3.515 0.013 . . . . . . A 29 SER HB2 . 36170 1 287 . 1 1 29 29 SER HB3 H 1 4.030 0.002 . . . . . . A 29 SER HB3 . 36170 1 288 . 1 1 29 29 SER C C 13 173.326 0.000 . . . . . . A 29 SER C . 36170 1 289 . 1 1 29 29 SER CA C 13 60.960 0.030 . . . . . . A 29 SER CA . 36170 1 290 . 1 1 29 29 SER CB C 13 64.504 0.039 . . . . . . A 29 SER CB . 36170 1 291 . 1 1 29 29 SER N N 15 117.251 0.034 . . . . . . A 29 SER N . 36170 1 292 . 1 1 30 30 ASP H H 1 9.050 0.011 . . . . . . A 30 ASP H . 36170 1 293 . 1 1 30 30 ASP HA H 1 4.887 0.007 . . . . . . A 30 ASP HA . 36170 1 294 . 1 1 30 30 ASP HB2 H 1 2.814 0.013 . . . . . . A 30 ASP HB2 . 36170 1 295 . 1 1 30 30 ASP HB3 H 1 2.630 0.012 . . . . . . A 30 ASP HB3 . 36170 1 296 . 1 1 30 30 ASP CA C 13 50.971 0.042 . . . . . . A 30 ASP CA . 36170 1 297 . 1 1 30 30 ASP CB C 13 42.744 0.024 . . . . . . A 30 ASP CB . 36170 1 298 . 1 1 30 30 ASP N N 15 126.486 0.048 . . . . . . A 30 ASP N . 36170 1 299 . 1 1 31 31 PRO HA H 1 4.199 0.008 . . . . . . A 31 PRO HA . 36170 1 300 . 1 1 31 31 PRO HB3 H 1 2.299 0.000 . . . . . . A 31 PRO HB3 . 36170 1 301 . 1 1 31 31 PRO HG3 H 1 2.047 0.000 . . . . . . A 31 PRO HG3 . 36170 1 302 . 1 1 31 31 PRO HD2 H 1 3.961 0.013 . . . . . . A 31 PRO HD2 . 36170 1 303 . 1 1 31 31 PRO C C 13 177.456 0.000 . . . . . . A 31 PRO C . 36170 1 304 . 1 1 31 31 PRO CA C 13 64.501 0.035 . . . . . . A 31 PRO CA . 36170 1 305 . 1 1 31 31 PRO CB C 13 31.961 0.000 . . . . . . A 31 PRO CB . 36170 1 306 . 1 1 31 31 PRO CG C 13 26.810 0.000 . . . . . . A 31 PRO CG . 36170 1 307 . 1 1 31 31 PRO CD C 13 51.104 0.021 . . . . . . A 31 PRO CD . 36170 1 308 . 1 1 32 32 ASN H H 1 8.390 0.004 . . . . . . A 32 ASN H . 36170 1 309 . 1 1 32 32 ASN HA H 1 4.564 0.004 . . . . . . A 32 ASN HA . 36170 1 310 . 1 1 32 32 ASN HB2 H 1 2.567 0.031 . . . . . . A 32 ASN HB2 . 36170 1 311 . 1 1 32 32 ASN HD21 H 1 6.980 0.005 . . . . . . A 32 ASN HD21 . 36170 1 312 . 1 1 32 32 ASN HD22 H 1 7.838 0.003 . . . . . . A 32 ASN HD22 . 36170 1 313 . 1 1 32 32 ASN C C 13 175.299 0.000 . . . . . . A 32 ASN C . 36170 1 314 . 1 1 32 32 ASN CA C 13 53.881 0.048 . . . . . . A 32 ASN CA . 36170 1 315 . 1 1 32 32 ASN CB C 13 39.247 0.050 . . . . . . A 32 ASN CB . 36170 1 316 . 1 1 32 32 ASN CG C 13 176.824 0.000 . . . . . . A 32 ASN CG . 36170 1 317 . 1 1 32 32 ASN N N 15 113.305 0.009 . . . . . . A 32 ASN N . 36170 1 318 . 1 1 32 32 ASN ND2 N 15 114.732 0.029 . . . . . . A 32 ASN ND2 . 36170 1 319 . 1 1 33 33 HIS H H 1 7.762 0.003 . . . . . . A 33 HIS H . 36170 1 320 . 1 1 33 33 HIS HA H 1 4.890 0.007 . . . . . . A 33 HIS HA . 36170 1 321 . 1 1 33 33 HIS HB2 H 1 3.156 0.008 . . . . . . A 33 HIS HB2 . 36170 1 322 . 1 1 33 33 HIS HB3 H 1 2.982 0.003 . . . . . . A 33 HIS HB3 . 36170 1 323 . 1 1 33 33 HIS CA C 13 53.341 0.032 . . . . . . A 33 HIS CA . 36170 1 324 . 1 1 33 33 HIS CB C 13 28.992 0.067 . . . . . . A 33 HIS CB . 36170 1 325 . 1 1 33 33 HIS N N 15 115.942 0.021 . . . . . . A 33 HIS N . 36170 1 326 . 1 1 34 34 PRO HA H 1 4.355 0.004 . . . . . . A 34 PRO HA . 36170 1 327 . 1 1 34 34 PRO HB2 H 1 2.237 0.002 . . . . . . A 34 PRO HB2 . 36170 1 328 . 1 1 34 34 PRO HG2 H 1 1.892 0.000 . . . . . . A 34 PRO HG2 . 36170 1 329 . 1 1 34 34 PRO HD2 H 1 3.343 0.007 . . . . . . A 34 PRO HD2 . 36170 1 330 . 1 1 34 34 PRO HD3 H 1 3.500 0.013 . . . . . . A 34 PRO HD3 . 36170 1 331 . 1 1 34 34 PRO C C 13 176.761 0.000 . . . . . . A 34 PRO C . 36170 1 332 . 1 1 34 34 PRO CA C 13 63.938 0.014 . . . . . . A 34 PRO CA . 36170 1 333 . 1 1 34 34 PRO CB C 13 32.280 0.044 . . . . . . A 34 PRO CB . 36170 1 334 . 1 1 34 34 PRO CG C 13 27.037 0.000 . . . . . . A 34 PRO CG . 36170 1 335 . 1 1 34 34 PRO CD C 13 50.141 0.048 . . . . . . A 34 PRO CD . 36170 1 336 . 1 1 35 35 LYS H H 1 7.939 0.006 . . . . . . A 35 LYS H . 36170 1 337 . 1 1 35 35 LYS HA H 1 4.333 0.008 . . . . . . A 35 LYS HA . 36170 1 338 . 1 1 35 35 LYS HB3 H 1 1.720 0.009 . . . . . . A 35 LYS HB3 . 36170 1 339 . 1 1 35 35 LYS HG2 H 1 1.375 0.008 . . . . . . A 35 LYS HG2 . 36170 1 340 . 1 1 35 35 LYS HD2 H 1 1.429 0.000 . . . . . . A 35 LYS HD2 . 36170 1 341 . 1 1 35 35 LYS HD3 H 1 1.591 0.001 . . . . . . A 35 LYS HD3 . 36170 1 342 . 1 1 35 35 LYS HE2 H 1 3.037 0.016 . . . . . . A 35 LYS HE2 . 36170 1 343 . 1 1 35 35 LYS C C 13 175.236 0.000 . . . . . . A 35 LYS C . 36170 1 344 . 1 1 35 35 LYS CA C 13 55.622 0.027 . . . . . . A 35 LYS CA . 36170 1 345 . 1 1 35 35 LYS CB C 13 34.494 0.069 . . . . . . A 35 LYS CB . 36170 1 346 . 1 1 35 35 LYS CG C 13 24.586 0.107 . . . . . . A 35 LYS CG . 36170 1 347 . 1 1 35 35 LYS CD C 13 29.752 0.000 . . . . . . A 35 LYS CD . 36170 1 348 . 1 1 35 35 LYS CE C 13 42.438 0.192 . . . . . . A 35 LYS CE . 36170 1 349 . 1 1 35 35 LYS N N 15 122.189 0.037 . . . . . . A 35 LYS N . 36170 1 350 . 1 1 36 36 ALA H H 1 8.237 0.007 . . . . . . A 36 ALA H . 36170 1 351 . 1 1 36 36 ALA HA H 1 4.361 0.009 . . . . . . A 36 ALA HA . 36170 1 352 . 1 1 36 36 ALA HB1 H 1 1.267 0.003 . . . . . . A 36 ALA HB1 . 36170 1 353 . 1 1 36 36 ALA HB2 H 1 1.267 0.003 . . . . . . A 36 ALA HB2 . 36170 1 354 . 1 1 36 36 ALA HB3 H 1 1.267 0.003 . . . . . . A 36 ALA HB3 . 36170 1 355 . 1 1 36 36 ALA C C 13 177.007 0.000 . . . . . . A 36 ALA C . 36170 1 356 . 1 1 36 36 ALA CA C 13 52.263 0.027 . . . . . . A 36 ALA CA . 36170 1 357 . 1 1 36 36 ALA CB C 13 17.752 0.088 . . . . . . A 36 ALA CB . 36170 1 358 . 1 1 36 36 ALA N N 15 124.991 0.030 . . . . . . A 36 ALA N . 36170 1 359 . 1 1 37 37 CYS H H 1 8.023 0.007 . . . . . . A 37 CYS H . 36170 1 360 . 1 1 37 37 CYS HA H 1 5.251 0.004 . . . . . . A 37 CYS HA . 36170 1 361 . 1 1 37 37 CYS HB2 H 1 2.509 0.010 . . . . . . A 37 CYS HB2 . 36170 1 362 . 1 1 37 37 CYS HB3 H 1 3.098 0.004 . . . . . . A 37 CYS HB3 . 36170 1 363 . 1 1 37 37 CYS CA C 13 51.623 0.018 . . . . . . A 37 CYS CA . 36170 1 364 . 1 1 37 37 CYS CB C 13 40.426 0.049 . . . . . . A 37 CYS CB . 36170 1 365 . 1 1 37 37 CYS N N 15 123.193 0.017 . . . . . . A 37 CYS N . 36170 1 366 . 1 1 38 38 PRO HA H 1 4.463 0.002 . . . . . . A 38 PRO HA . 36170 1 367 . 1 1 38 38 PRO HB2 H 1 2.338 0.000 . . . . . . A 38 PRO HB2 . 36170 1 368 . 1 1 38 38 PRO HG2 H 1 1.966 0.010 . . . . . . A 38 PRO HG2 . 36170 1 369 . 1 1 38 38 PRO HD2 H 1 3.837 0.009 . . . . . . A 38 PRO HD2 . 36170 1 370 . 1 1 38 38 PRO C C 13 176.885 0.000 . . . . . . A 38 PRO C . 36170 1 371 . 1 1 38 38 PRO CA C 13 62.655 0.124 . . . . . . A 38 PRO CA . 36170 1 372 . 1 1 38 38 PRO CB C 13 32.063 0.000 . . . . . . A 38 PRO CB . 36170 1 373 . 1 1 38 38 PRO CG C 13 27.444 0.058 . . . . . . A 38 PRO CG . 36170 1 374 . 1 1 38 38 PRO CD C 13 50.643 0.012 . . . . . . A 38 PRO CD . 36170 1 375 . 1 1 39 39 LYS H H 1 8.581 0.007 . . . . . . A 39 LYS H . 36170 1 376 . 1 1 39 39 LYS HA H 1 4.208 0.007 . . . . . . A 39 LYS HA . 36170 1 377 . 1 1 39 39 LYS HB2 H 1 1.845 0.011 . . . . . . A 39 LYS HB2 . 36170 1 378 . 1 1 39 39 LYS HB3 H 1 1.604 0.014 . . . . . . A 39 LYS HB3 . 36170 1 379 . 1 1 39 39 LYS HG2 H 1 1.337 0.001 . . . . . . A 39 LYS HG2 . 36170 1 380 . 1 1 39 39 LYS HD2 H 1 1.596 0.012 . . . . . . A 39 LYS HD2 . 36170 1 381 . 1 1 39 39 LYS HE2 H 1 2.941 0.000 . . . . . . A 39 LYS HE2 . 36170 1 382 . 1 1 39 39 LYS C C 13 176.448 0.000 . . . . . . A 39 LYS C . 36170 1 383 . 1 1 39 39 LYS CA C 13 55.554 0.020 . . . . . . A 39 LYS CA . 36170 1 384 . 1 1 39 39 LYS CB C 13 32.092 0.099 . . . . . . A 39 LYS CB . 36170 1 385 . 1 1 39 39 LYS CG C 13 24.678 0.000 . . . . . . A 39 LYS CG . 36170 1 386 . 1 1 39 39 LYS CD C 13 28.647 0.000 . . . . . . A 39 LYS CD . 36170 1 387 . 1 1 39 39 LYS N N 15 120.681 0.018 . . . . . . A 39 LYS N . 36170 1 388 . 1 1 40 40 ASN H H 1 7.648 0.006 . . . . . . A 40 ASN H . 36170 1 389 . 1 1 40 40 ASN HA H 1 4.420 0.006 . . . . . . A 40 ASN HA . 36170 1 390 . 1 1 40 40 ASN HB2 H 1 2.632 0.016 . . . . . . A 40 ASN HB2 . 36170 1 391 . 1 1 40 40 ASN HD21 H 1 6.781 0.001 . . . . . . A 40 ASN HD21 . 36170 1 392 . 1 1 40 40 ASN HD22 H 1 7.414 0.005 . . . . . . A 40 ASN HD22 . 36170 1 393 . 1 1 40 40 ASN C C 13 174.412 0.000 . . . . . . A 40 ASN C . 36170 1 394 . 1 1 40 40 ASN CA C 13 53.338 0.064 . . . . . . A 40 ASN CA . 36170 1 395 . 1 1 40 40 ASN CB C 13 38.570 0.029 . . . . . . A 40 ASN CB . 36170 1 396 . 1 1 40 40 ASN CG C 13 176.791 0.000 . . . . . . A 40 ASN CG . 36170 1 397 . 1 1 40 40 ASN N N 15 115.296 1.249 . . . . . . A 40 ASN N . 36170 1 398 . 1 1 41 41 CYS H H 1 8.632 0.009 . . . . . . A 41 CYS H . 36170 1 399 . 1 1 41 41 CYS HA H 1 4.311 0.006 . . . . . . A 41 CYS HA . 36170 1 400 . 1 1 41 41 CYS HB2 H 1 3.486 0.007 . . . . . . A 41 CYS HB2 . 36170 1 401 . 1 1 41 41 CYS C C 13 174.453 0.000 . . . . . . A 41 CYS C . 36170 1 402 . 1 1 41 41 CYS CA C 13 52.952 0.054 . . . . . . A 41 CYS CA . 36170 1 403 . 1 1 41 41 CYS CB C 13 40.391 0.031 . . . . . . A 41 CYS CB . 36170 1 404 . 1 1 41 41 CYS N N 15 119.778 0.022 . . . . . . A 41 CYS N . 36170 1 405 . 1 1 42 42 ASP H H 1 9.038 0.003 . . . . . . A 42 ASP H . 36170 1 406 . 1 1 42 42 ASP HA H 1 4.874 0.001 . . . . . . A 42 ASP HA . 36170 1 407 . 1 1 42 42 ASP HB2 H 1 2.482 0.003 . . . . . . A 42 ASP HB2 . 36170 1 408 . 1 1 42 42 ASP HB3 H 1 2.959 0.018 . . . . . . A 42 ASP HB3 . 36170 1 409 . 1 1 42 42 ASP CA C 13 51.271 0.000 . . . . . . A 42 ASP CA . 36170 1 410 . 1 1 42 42 ASP CB C 13 41.592 0.053 . . . . . . A 42 ASP CB . 36170 1 411 . 1 1 42 42 ASP N N 15 126.352 0.025 . . . . . . A 42 ASP N . 36170 1 412 . 1 1 43 43 PRO HA H 1 4.470 0.002 . . . . . . A 43 PRO HA . 36170 1 413 . 1 1 43 43 PRO HB2 H 1 2.341 0.008 . . . . . . A 43 PRO HB2 . 36170 1 414 . 1 1 43 43 PRO HG2 H 1 2.037 0.000 . . . . . . A 43 PRO HG2 . 36170 1 415 . 1 1 43 43 PRO HD2 H 1 3.719 0.015 . . . . . . A 43 PRO HD2 . 36170 1 416 . 1 1 43 43 PRO C C 13 177.280 0.000 . . . . . . A 43 PRO C . 36170 1 417 . 1 1 43 43 PRO CA C 13 63.815 0.040 . . . . . . A 43 PRO CA . 36170 1 418 . 1 1 43 43 PRO CB C 13 31.947 0.000 . . . . . . A 43 PRO CB . 36170 1 419 . 1 1 43 43 PRO CG C 13 27.263 0.000 . . . . . . A 43 PRO CG . 36170 1 420 . 1 1 43 43 PRO CD C 13 50.595 0.062 . . . . . . A 43 PRO CD . 36170 1 421 . 1 1 44 44 ASN H H 1 8.762 0.007 . . . . . . A 44 ASN H . 36170 1 422 . 1 1 44 44 ASN HA H 1 4.512 0.004 . . . . . . A 44 ASN HA . 36170 1 423 . 1 1 44 44 ASN HB2 H 1 2.705 0.005 . . . . . . A 44 ASN HB2 . 36170 1 424 . 1 1 44 44 ASN HD21 H 1 8.091 0.001 . . . . . . A 44 ASN HD21 . 36170 1 425 . 1 1 44 44 ASN HD22 H 1 6.972 0.007 . . . . . . A 44 ASN HD22 . 36170 1 426 . 1 1 44 44 ASN C C 13 174.124 0.000 . . . . . . A 44 ASN C . 36170 1 427 . 1 1 44 44 ASN CA C 13 54.070 0.054 . . . . . . A 44 ASN CA . 36170 1 428 . 1 1 44 44 ASN CB C 13 39.205 0.031 . . . . . . A 44 ASN CB . 36170 1 429 . 1 1 44 44 ASN CG C 13 177.486 0.000 . . . . . . A 44 ASN CG . 36170 1 430 . 1 1 44 44 ASN N N 15 116.525 0.023 . . . . . . A 44 ASN N . 36170 1 431 . 1 1 44 44 ASN ND2 N 15 116.027 0.036 . . . . . . A 44 ASN ND2 . 36170 1 432 . 1 1 45 45 ILE H H 1 7.235 0.003 . . . . . . A 45 ILE H . 36170 1 433 . 1 1 45 45 ILE HA H 1 3.619 0.007 . . . . . . A 45 ILE HA . 36170 1 434 . 1 1 45 45 ILE HB H 1 1.662 0.011 . . . . . . A 45 ILE HB . 36170 1 435 . 1 1 45 45 ILE HG12 H 1 1.385 0.012 . . . . . . A 45 ILE HG12 . 36170 1 436 . 1 1 45 45 ILE HG13 H 1 0.427 0.001 . . . . . . A 45 ILE HG13 . 36170 1 437 . 1 1 45 45 ILE HG21 H 1 0.766 0.006 . . . . . . A 45 ILE HG21 . 36170 1 438 . 1 1 45 45 ILE HG22 H 1 0.766 0.006 . . . . . . A 45 ILE HG22 . 36170 1 439 . 1 1 45 45 ILE HG23 H 1 0.766 0.006 . . . . . . A 45 ILE HG23 . 36170 1 440 . 1 1 45 45 ILE HD11 H 1 0.429 0.011 . . . . . . A 45 ILE HD11 . 36170 1 441 . 1 1 45 45 ILE HD12 H 1 0.429 0.011 . . . . . . A 45 ILE HD12 . 36170 1 442 . 1 1 45 45 ILE HD13 H 1 0.429 0.011 . . . . . . A 45 ILE HD13 . 36170 1 443 . 1 1 45 45 ILE C C 13 173.977 0.000 . . . . . . A 45 ILE C . 36170 1 444 . 1 1 45 45 ILE CA C 13 62.508 0.058 . . . . . . A 45 ILE CA . 36170 1 445 . 1 1 45 45 ILE CB C 13 38.852 0.057 . . . . . . A 45 ILE CB . 36170 1 446 . 1 1 45 45 ILE CG1 C 13 28.241 0.050 . . . . . . A 45 ILE CG1 . 36170 1 447 . 1 1 45 45 ILE CG2 C 13 18.208 0.025 . . . . . . A 45 ILE CG2 . 36170 1 448 . 1 1 45 45 ILE CD1 C 13 13.380 0.038 . . . . . . A 45 ILE CD1 . 36170 1 449 . 1 1 45 45 ILE N N 15 116.570 0.014 . . . . . . A 45 ILE N . 36170 1 450 . 1 1 46 46 ALA H H 1 9.448 0.003 . . . . . . A 46 ALA H . 36170 1 451 . 1 1 46 46 ALA HA H 1 4.732 0.000 . . . . . . A 46 ALA HA . 36170 1 452 . 1 1 46 46 ALA HB1 H 1 1.520 0.006 . . . . . . A 46 ALA HB1 . 36170 1 453 . 1 1 46 46 ALA HB2 H 1 1.520 0.006 . . . . . . A 46 ALA HB2 . 36170 1 454 . 1 1 46 46 ALA HB3 H 1 1.520 0.006 . . . . . . A 46 ALA HB3 . 36170 1 455 . 1 1 46 46 ALA C C 13 177.402 0.000 . . . . . . A 46 ALA C . 36170 1 456 . 1 1 46 46 ALA CA C 13 52.337 0.000 . . . . . . A 46 ALA CA . 36170 1 457 . 1 1 46 46 ALA CB C 13 21.723 0.054 . . . . . . A 46 ALA CB . 36170 1 458 . 1 1 46 46 ALA N N 15 129.498 0.027 . . . . . . A 46 ALA N . 36170 1 459 . 1 1 47 47 TYR H H 1 7.927 0.004 . . . . . . A 47 TYR H . 36170 1 460 . 1 1 47 47 TYR HA H 1 4.923 0.007 . . . . . . A 47 TYR HA . 36170 1 461 . 1 1 47 47 TYR HB2 H 1 3.127 0.008 . . . . . . A 47 TYR HB2 . 36170 1 462 . 1 1 47 47 TYR HD1 H 1 6.732 0.000 . . . . . . A 47 TYR HD1 . 36170 1 463 . 1 1 47 47 TYR HD2 H 1 6.732 0.000 . . . . . . A 47 TYR HD2 . 36170 1 464 . 1 1 47 47 TYR C C 13 171.743 0.000 . . . . . . A 47 TYR C . 36170 1 465 . 1 1 47 47 TYR CA C 13 56.928 0.014 . . . . . . A 47 TYR CA . 36170 1 466 . 1 1 47 47 TYR CB C 13 39.301 0.045 . . . . . . A 47 TYR CB . 36170 1 467 . 1 1 47 47 TYR N N 15 112.516 0.013 . . . . . . A 47 TYR N . 36170 1 468 . 1 1 48 48 SER H H 1 8.643 0.005 . . . . . . A 48 SER H . 36170 1 469 . 1 1 48 48 SER HA H 1 5.491 0.003 . . . . . . A 48 SER HA . 36170 1 470 . 1 1 48 48 SER HB2 H 1 3.311 0.004 . . . . . . A 48 SER HB2 . 36170 1 471 . 1 1 48 48 SER C C 13 173.683 0.000 . . . . . . A 48 SER C . 36170 1 472 . 1 1 48 48 SER CA C 13 54.900 0.064 . . . . . . A 48 SER CA . 36170 1 473 . 1 1 48 48 SER CB C 13 68.103 0.068 . . . . . . A 48 SER CB . 36170 1 474 . 1 1 48 48 SER N N 15 113.238 0.016 . . . . . . A 48 SER N . 36170 1 475 . 1 1 49 49 LEU H H 1 8.872 0.003 . . . . . . A 49 LEU H . 36170 1 476 . 1 1 49 49 LEU HA H 1 4.740 0.000 . . . . . . A 49 LEU HA . 36170 1 477 . 1 1 49 49 LEU HB2 H 1 1.732 0.009 . . . . . . A 49 LEU HB2 . 36170 1 478 . 1 1 49 49 LEU HB3 H 1 1.866 0.010 . . . . . . A 49 LEU HB3 . 36170 1 479 . 1 1 49 49 LEU HG H 1 1.633 0.006 . . . . . . A 49 LEU HG . 36170 1 480 . 1 1 49 49 LEU HD11 H 1 0.864 0.007 . . . . . . A 49 LEU HD11 . 36170 1 481 . 1 1 49 49 LEU HD12 H 1 0.864 0.007 . . . . . . A 49 LEU HD12 . 36170 1 482 . 1 1 49 49 LEU HD13 H 1 0.864 0.007 . . . . . . A 49 LEU HD13 . 36170 1 483 . 1 1 49 49 LEU HD21 H 1 1.007 0.007 . . . . . . A 49 LEU HD21 . 36170 1 484 . 1 1 49 49 LEU HD22 H 1 1.007 0.007 . . . . . . A 49 LEU HD22 . 36170 1 485 . 1 1 49 49 LEU HD23 H 1 1.007 0.007 . . . . . . A 49 LEU HD23 . 36170 1 486 . 1 1 49 49 LEU C C 13 176.167 0.000 . . . . . . A 49 LEU C . 36170 1 487 . 1 1 49 49 LEU CA C 13 55.317 0.000 . . . . . . A 49 LEU CA . 36170 1 488 . 1 1 49 49 LEU CB C 13 44.946 0.053 . . . . . . A 49 LEU CB . 36170 1 489 . 1 1 49 49 LEU CG C 13 26.939 0.058 . . . . . . A 49 LEU CG . 36170 1 490 . 1 1 49 49 LEU CD1 C 13 25.219 0.033 . . . . . . A 49 LEU CD1 . 36170 1 491 . 1 1 49 49 LEU CD2 C 13 23.450 0.023 . . . . . . A 49 LEU CD2 . 36170 1 492 . 1 1 49 49 LEU N N 15 121.722 0.050 . . . . . . A 49 LEU N . 36170 1 493 . 1 1 50 50 CYS H H 1 8.532 0.014 . . . . . . A 50 CYS H . 36170 1 494 . 1 1 50 50 CYS HA H 1 5.026 0.010 . . . . . . A 50 CYS HA . 36170 1 495 . 1 1 50 50 CYS HB2 H 1 3.148 0.016 . . . . . . A 50 CYS HB2 . 36170 1 496 . 1 1 50 50 CYS CA C 13 56.690 0.034 . . . . . . A 50 CYS CA . 36170 1 497 . 1 1 50 50 CYS CB C 13 47.145 0.036 . . . . . . A 50 CYS CB . 36170 1 498 . 1 1 50 50 CYS N N 15 129.752 0.016 . . . . . . A 50 CYS N . 36170 1 stop_ save_