data_25609 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25609 _Entry.Title ; NMR solution structure of RsAFP2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-12 _Entry.Accession_date 2015-05-20 _Entry.Last_release_date 2016-05-23 _Entry.Original_release_date 2016-05-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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 Peta Harvey . J. . . 25609 2 David Craik . J. . . 25609 3 Kim Vriens . . . . 25609 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25609 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein . 25609 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25609 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 25609 '15N chemical shifts' 51 25609 '1H chemical shifts' 347 25609 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 1 . . 2016-05-23 . original BMRB . 25609 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25605 'NMR solution structure of HsAFP1' 25609 PDB 2N2R 'BMRB Entry Tracking System' 25609 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25609 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26592804 _Citation.Full_citation . _Citation.Title ; The radish defensins RsAFP1 and RsAFP2 act synergistically with caspofungin against Candida albicans biofilms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev peptides _Citation.Journal_name_full . _Citation.Journal_volume 75 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 71 _Citation.Page_last 79 _Citation.Year 2016 _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 Kim Vriens . . . . 25609 1 2 Tanne Cools . L. . . 25609 1 3 Peta Harvey . J. . . 25609 1 4 David Craik . J. . . 25609 1 5 Barbara DeConinck . . . . 25609 1 6 Bruno Cammue . PA . . 25609 1 7 Karin Thevissen . . . . 25609 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25609 _Assembly.ID 1 _Assembly.Name RsAFP2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 $entity A . yes native no no . . . 25609 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_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_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 CYS 4 4 SG . 1 entity 1 CYS 51 51 SG . . 4 CYS . . . 51 CYS . 25609 1 2 disulfide single . 1 entity 1 CYS 15 15 SG . 1 entity 1 CYS 36 36 SG . . 15 CYS . . . 36 CYS . 25609 1 3 disulfide single . 1 entity 1 CYS 21 21 SG . 1 entity 1 CYS 45 45 SG . . 21 CYS . . . 45 CYS . 25609 1 4 disulfide single . 1 entity 1 CYS 25 25 SG . 1 entity 1 CYS 47 47 SG . . 25 CYS . . . 47 CYS . 25609 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 . . 25609 1 2 . 1 1 CYS 15 15 HG . 15 . . 25609 1 3 . 1 1 CYS 21 21 HG . 21 . . 25609 1 4 . 1 1 CYS 25 25 HG . 25 . . 25609 1 5 . 1 1 CYS 36 36 HG . 36 . . 25609 1 6 . 1 1 CYS 45 45 HG . 45 . . 25609 1 7 . 1 1 CYS 47 47 HG . 47 . . 25609 1 8 . 1 1 CYS 51 51 HG . 51 . . 25609 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25609 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; QKLCQRPSGTWSGVCGNNNA CKNQCIRLEKARHGSCNYVF PAHKCICYFPC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 51 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5744.706 _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 GLN . 25609 1 2 2 LYS . 25609 1 3 3 LEU . 25609 1 4 4 CYS . 25609 1 5 5 GLN . 25609 1 6 6 ARG . 25609 1 7 7 PRO . 25609 1 8 8 SER . 25609 1 9 9 GLY . 25609 1 10 10 THR . 25609 1 11 11 TRP . 25609 1 12 12 SER . 25609 1 13 13 GLY . 25609 1 14 14 VAL . 25609 1 15 15 CYS . 25609 1 16 16 GLY . 25609 1 17 17 ASN . 25609 1 18 18 ASN . 25609 1 19 19 ASN . 25609 1 20 20 ALA . 25609 1 21 21 CYS . 25609 1 22 22 LYS . 25609 1 23 23 ASN . 25609 1 24 24 GLN . 25609 1 25 25 CYS . 25609 1 26 26 ILE . 25609 1 27 27 ARG . 25609 1 28 28 LEU . 25609 1 29 29 GLU . 25609 1 30 30 LYS . 25609 1 31 31 ALA . 25609 1 32 32 ARG . 25609 1 33 33 HIS . 25609 1 34 34 GLY . 25609 1 35 35 SER . 25609 1 36 36 CYS . 25609 1 37 37 ASN . 25609 1 38 38 TYR . 25609 1 39 39 VAL . 25609 1 40 40 PHE . 25609 1 41 41 PRO . 25609 1 42 42 ALA . 25609 1 43 43 HIS . 25609 1 44 44 LYS . 25609 1 45 45 CYS . 25609 1 46 46 ILE . 25609 1 47 47 CYS . 25609 1 48 48 TYR . 25609 1 49 49 PHE . 25609 1 50 50 PRO . 25609 1 51 51 CYS . 25609 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 . GLN 1 1 25609 1 . LYS 2 2 25609 1 . LEU 3 3 25609 1 . CYS 4 4 25609 1 . GLN 5 5 25609 1 . ARG 6 6 25609 1 . PRO 7 7 25609 1 . SER 8 8 25609 1 . GLY 9 9 25609 1 . THR 10 10 25609 1 . TRP 11 11 25609 1 . SER 12 12 25609 1 . GLY 13 13 25609 1 . VAL 14 14 25609 1 . CYS 15 15 25609 1 . GLY 16 16 25609 1 . ASN 17 17 25609 1 . ASN 18 18 25609 1 . ASN 19 19 25609 1 . ALA 20 20 25609 1 . CYS 21 21 25609 1 . LYS 22 22 25609 1 . ASN 23 23 25609 1 . GLN 24 24 25609 1 . CYS 25 25 25609 1 . ILE 26 26 25609 1 . ARG 27 27 25609 1 . LEU 28 28 25609 1 . GLU 29 29 25609 1 . LYS 30 30 25609 1 . ALA 31 31 25609 1 . ARG 32 32 25609 1 . HIS 33 33 25609 1 . GLY 34 34 25609 1 . SER 35 35 25609 1 . CYS 36 36 25609 1 . ASN 37 37 25609 1 . TYR 38 38 25609 1 . VAL 39 39 25609 1 . PHE 40 40 25609 1 . PRO 41 41 25609 1 . ALA 42 42 25609 1 . HIS 43 43 25609 1 . LYS 44 44 25609 1 . CYS 45 45 25609 1 . ILE 46 46 25609 1 . CYS 47 47 25609 1 . TYR 48 48 25609 1 . PHE 49 49 25609 1 . PRO 50 50 25609 1 . CYS 51 51 25609 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 25609 _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 . 3726 organism . 'Raphanus sativus' radish . . Eukaryota Viridiplantae Raphanus sativus . . . . . . . . . . . . . 25609 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 25609 _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 . 'recombinant technology' 'Pichia pastoris' . . 4922 Pichia pastoris GS115 . . . . . pPICZaA . . . 25609 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25609 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . protein 1 . . mM . . . . 25609 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25609 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25609 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25609 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . protein 1 . . mM . . . . 25609 2 2 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25609 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 25609 _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 pH 4 . pH 25609 1 pressure 1 . atm 25609 1 temperature 298 . K 25609 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25609 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25609 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25609 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 25609 _Software.ID 2 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25609 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25609 2 'peak picking' 25609 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25609 _Software.ID 3 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25609 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25609 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25609 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 25609 _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 spectrometer_1 Bruker Avance . 600 . . . 25609 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 25609 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25609 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25609 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25609 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25609 1 5 '2D E-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25609 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25609 _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 0.00 na indirect 0.251449530 . . . . . 25609 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25609 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25609 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25609 _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 $chemical_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' 1 $sample_1 isotropic 25609 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25609 1 3 '2D 1H-15N HSQC' 1 $sample_1 isotropic 25609 1 4 '2D 1H-13C HSQC' 2 $sample_2 isotropic 25609 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.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 GLN HA H 1 4.395 0.001 . . . . . A 1 GLN HA . 25609 1 2 . 1 1 1 1 GLN HB2 H 1 2.084 0.004 . . . . . A 1 GLN HB2 . 25609 1 3 . 1 1 1 1 GLN HB3 H 1 2.084 0.004 . . . . . A 1 GLN HB3 . 25609 1 4 . 1 1 1 1 GLN HG2 H 1 2.402 0.014 . . . . . A 1 GLN HG2 . 25609 1 5 . 1 1 1 1 GLN HG3 H 1 2.577 0.007 . . . . . A 1 GLN HG3 . 25609 1 6 . 1 1 1 1 GLN HE21 H 1 6.797 0.002 . . . . . A 1 GLN HE21 . 25609 1 7 . 1 1 1 1 GLN HE22 H 1 7.333 0.015 . . . . . A 1 GLN HE22 . 25609 1 8 . 1 1 1 1 GLN CB C 13 28.205 0.000 . . . . . A 1 GLN CB . 25609 1 9 . 1 1 1 1 GLN NE2 N 15 110.524 0.029 . . . . . A 1 GLN NE2 . 25609 1 10 . 1 1 2 2 LYS H H 1 8.379 0.002 . . . . . A 2 LYS H . 25609 1 11 . 1 1 2 2 LYS HA H 1 4.314 0.004 . . . . . A 2 LYS HA . 25609 1 12 . 1 1 2 2 LYS HB2 H 1 1.775 0.006 . . . . . A 2 LYS HB2 . 25609 1 13 . 1 1 2 2 LYS HB3 H 1 1.865 0.004 . . . . . A 2 LYS HB3 . 25609 1 14 . 1 1 2 2 LYS HG2 H 1 1.463 0.006 . . . . . A 2 LYS HG2 . 25609 1 15 . 1 1 2 2 LYS HG3 H 1 1.466 0.006 . . . . . A 2 LYS HG3 . 25609 1 16 . 1 1 2 2 LYS HD2 H 1 1.710 0.008 . . . . . A 2 LYS HD2 . 25609 1 17 . 1 1 2 2 LYS HD3 H 1 1.718 0.003 . . . . . A 2 LYS HD3 . 25609 1 18 . 1 1 2 2 LYS HE2 H 1 3.011 0.001 . . . . . A 2 LYS HE2 . 25609 1 19 . 1 1 2 2 LYS HE3 H 1 3.015 0.008 . . . . . A 2 LYS HE3 . 25609 1 20 . 1 1 2 2 LYS HZ1 H 1 7.546 0.000 . . . . . A 2 LYS HZ1 . 25609 1 21 . 1 1 2 2 LYS HZ2 H 1 7.546 0.000 . . . . . A 2 LYS HZ2 . 25609 1 22 . 1 1 2 2 LYS HZ3 H 1 7.546 0.000 . . . . . A 2 LYS HZ3 . 25609 1 23 . 1 1 2 2 LYS CA C 13 56.952 0.000 . . . . . A 2 LYS CA . 25609 1 24 . 1 1 2 2 LYS CB C 13 33.500 0.010 . . . . . A 2 LYS CB . 25609 1 25 . 1 1 2 2 LYS CG C 13 25.192 0.000 . . . . . A 2 LYS CG . 25609 1 26 . 1 1 2 2 LYS CD C 13 29.240 0.008 . . . . . A 2 LYS CD . 25609 1 27 . 1 1 2 2 LYS CE C 13 41.951 0.000 . . . . . A 2 LYS CE . 25609 1 28 . 1 1 2 2 LYS N N 15 122.386 0.000 . . . . . A 2 LYS N . 25609 1 29 . 1 1 3 3 LEU H H 1 8.403 0.002 . . . . . A 3 LEU H . 25609 1 30 . 1 1 3 3 LEU HA H 1 5.120 0.005 . . . . . A 3 LEU HA . 25609 1 31 . 1 1 3 3 LEU HB2 H 1 1.351 0.003 . . . . . A 3 LEU HB2 . 25609 1 32 . 1 1 3 3 LEU HB3 H 1 1.839 0.006 . . . . . A 3 LEU HB3 . 25609 1 33 . 1 1 3 3 LEU HG H 1 1.689 0.005 . . . . . A 3 LEU HG . 25609 1 34 . 1 1 3 3 LEU HD11 H 1 0.744 0.004 . . . . . A 3 LEU HD11 . 25609 1 35 . 1 1 3 3 LEU HD12 H 1 0.744 0.004 . . . . . A 3 LEU HD12 . 25609 1 36 . 1 1 3 3 LEU HD13 H 1 0.744 0.004 . . . . . A 3 LEU HD13 . 25609 1 37 . 1 1 3 3 LEU HD21 H 1 0.679 0.003 . . . . . A 3 LEU HD21 . 25609 1 38 . 1 1 3 3 LEU HD22 H 1 0.679 0.003 . . . . . A 3 LEU HD22 . 25609 1 39 . 1 1 3 3 LEU HD23 H 1 0.679 0.003 . . . . . A 3 LEU HD23 . 25609 1 40 . 1 1 3 3 LEU CA C 13 53.631 0.000 . . . . . A 3 LEU CA . 25609 1 41 . 1 1 3 3 LEU CB C 13 45.097 0.030 . . . . . A 3 LEU CB . 25609 1 42 . 1 1 3 3 LEU CG C 13 26.886 0.000 . . . . . A 3 LEU CG . 25609 1 43 . 1 1 3 3 LEU CD1 C 13 25.724 0.000 . . . . . A 3 LEU CD1 . 25609 1 44 . 1 1 3 3 LEU CD2 C 13 23.172 0.000 . . . . . A 3 LEU CD2 . 25609 1 45 . 1 1 3 3 LEU N N 15 122.769 0.000 . . . . . A 3 LEU N . 25609 1 46 . 1 1 4 4 CYS H H 1 9.758 0.002 . . . . . A 4 CYS H . 25609 1 47 . 1 1 4 4 CYS HA H 1 5.091 0.006 . . . . . A 4 CYS HA . 25609 1 48 . 1 1 4 4 CYS HB2 H 1 2.974 0.006 . . . . . A 4 CYS HB2 . 25609 1 49 . 1 1 4 4 CYS HB3 H 1 2.974 0.006 . . . . . A 4 CYS HB3 . 25609 1 50 . 1 1 4 4 CYS CA C 13 59.422 0.000 . . . . . A 4 CYS CA . 25609 1 51 . 1 1 4 4 CYS CB C 13 39.243 0.000 . . . . . A 4 CYS CB . 25609 1 52 . 1 1 4 4 CYS N N 15 122.530 0.000 . . . . . A 4 CYS N . 25609 1 53 . 1 1 5 5 GLN H H 1 8.714 0.003 . . . . . A 5 GLN H . 25609 1 54 . 1 1 5 5 GLN HA H 1 4.662 0.008 . . . . . A 5 GLN HA . 25609 1 55 . 1 1 5 5 GLN HB2 H 1 1.621 0.002 . . . . . A 5 GLN HB2 . 25609 1 56 . 1 1 5 5 GLN HB3 H 1 1.621 0.003 . . . . . A 5 GLN HB3 . 25609 1 57 . 1 1 5 5 GLN HG2 H 1 2.009 0.000 . . . . . A 5 GLN HG2 . 25609 1 58 . 1 1 5 5 GLN HG3 H 1 2.009 0.000 . . . . . A 5 GLN HG3 . 25609 1 59 . 1 1 5 5 GLN HE21 H 1 6.759 0.013 . . . . . A 5 GLN HE21 . 25609 1 60 . 1 1 5 5 GLN HE22 H 1 7.320 0.001 . . . . . A 5 GLN HE22 . 25609 1 61 . 1 1 5 5 GLN CA C 13 54.656 0.000 . . . . . A 5 GLN CA . 25609 1 62 . 1 1 5 5 GLN N N 15 121.642 0.000 . . . . . A 5 GLN N . 25609 1 63 . 1 1 5 5 GLN NE2 N 15 111.114 0.024 . . . . . A 5 GLN NE2 . 25609 1 64 . 1 1 6 6 ARG H H 1 9.116 0.002 . . . . . A 6 ARG H . 25609 1 65 . 1 1 6 6 ARG HA H 1 4.825 0.006 . . . . . A 6 ARG HA . 25609 1 66 . 1 1 6 6 ARG HB2 H 1 1.747 0.013 . . . . . A 6 ARG HB2 . 25609 1 67 . 1 1 6 6 ARG HB3 H 1 1.910 0.007 . . . . . A 6 ARG HB3 . 25609 1 68 . 1 1 6 6 ARG HG2 H 1 1.575 0.009 . . . . . A 6 ARG HG2 . 25609 1 69 . 1 1 6 6 ARG HG3 H 1 1.689 0.004 . . . . . A 6 ARG HG3 . 25609 1 70 . 1 1 6 6 ARG HD2 H 1 2.914 0.006 . . . . . A 6 ARG HD2 . 25609 1 71 . 1 1 6 6 ARG HD3 H 1 3.043 0.008 . . . . . A 6 ARG HD3 . 25609 1 72 . 1 1 6 6 ARG HE H 1 7.019 0.001 . . . . . A 6 ARG HE . 25609 1 73 . 1 1 6 6 ARG CA C 13 56.137 0.000 . . . . . A 6 ARG CA . 25609 1 74 . 1 1 6 6 ARG CB C 13 29.799 0.000 . . . . . A 6 ARG CB . 25609 1 75 . 1 1 6 6 ARG CG C 13 27.111 0.000 . . . . . A 6 ARG CG . 25609 1 76 . 1 1 6 6 ARG CD C 13 43.575 0.014 . . . . . A 6 ARG CD . 25609 1 77 . 1 1 6 6 ARG N N 15 123.745 0.000 . . . . . A 6 ARG N . 25609 1 78 . 1 1 7 7 PRO HA H 1 4.489 0.006 . . . . . A 7 PRO HA . 25609 1 79 . 1 1 7 7 PRO HB2 H 1 2.314 0.002 . . . . . A 7 PRO HB2 . 25609 1 80 . 1 1 7 7 PRO HB3 H 1 1.922 0.007 . . . . . A 7 PRO HB3 . 25609 1 81 . 1 1 7 7 PRO HG2 H 1 1.919 0.004 . . . . . A 7 PRO HG2 . 25609 1 82 . 1 1 7 7 PRO HG3 H 1 2.153 0.010 . . . . . A 7 PRO HG3 . 25609 1 83 . 1 1 7 7 PRO HD2 H 1 3.637 0.002 . . . . . A 7 PRO HD2 . 25609 1 84 . 1 1 7 7 PRO HD3 H 1 3.850 0.004 . . . . . A 7 PRO HD3 . 25609 1 85 . 1 1 7 7 PRO CA C 13 63.361 0.000 . . . . . A 7 PRO CA . 25609 1 86 . 1 1 7 7 PRO CB C 13 31.991 0.002 . . . . . A 7 PRO CB . 25609 1 87 . 1 1 7 7 PRO CG C 13 27.888 0.005 . . . . . A 7 PRO CG . 25609 1 88 . 1 1 7 7 PRO CD C 13 50.593 0.005 . . . . . A 7 PRO CD . 25609 1 89 . 1 1 8 8 SER H H 1 8.637 0.001 . . . . . A 8 SER H . 25609 1 90 . 1 1 8 8 SER HA H 1 4.733 0.018 . . . . . A 8 SER HA . 25609 1 91 . 1 1 8 8 SER HB2 H 1 3.709 0.010 . . . . . A 8 SER HB2 . 25609 1 92 . 1 1 8 8 SER HB3 H 1 4.109 0.007 . . . . . A 8 SER HB3 . 25609 1 93 . 1 1 8 8 SER CA C 13 58.474 0.000 . . . . . A 8 SER CA . 25609 1 94 . 1 1 8 8 SER CB C 13 64.045 0.032 . . . . . A 8 SER CB . 25609 1 95 . 1 1 8 8 SER N N 15 117.681 0.000 . . . . . A 8 SER N . 25609 1 96 . 1 1 9 9 GLY H H 1 10.637 0.002 . . . . . A 9 GLY H . 25609 1 97 . 1 1 9 9 GLY HA2 H 1 3.912 0.006 . . . . . A 9 GLY HA2 . 25609 1 98 . 1 1 9 9 GLY HA3 H 1 4.404 0.007 . . . . . A 9 GLY HA3 . 25609 1 99 . 1 1 9 9 GLY CA C 13 45.348 0.000 . . . . . A 9 GLY CA . 25609 1 100 . 1 1 9 9 GLY N N 15 119.674 0.000 . . . . . A 9 GLY N . 25609 1 101 . 1 1 10 10 THR H H 1 8.190 0.002 . . . . . A 10 THR H . 25609 1 102 . 1 1 10 10 THR HA H 1 4.504 0.006 . . . . . A 10 THR HA . 25609 1 103 . 1 1 10 10 THR HB H 1 4.160 0.004 . . . . . A 10 THR HB . 25609 1 104 . 1 1 10 10 THR HG21 H 1 1.139 0.004 . . . . . A 10 THR HG21 . 25609 1 105 . 1 1 10 10 THR HG22 H 1 1.139 0.004 . . . . . A 10 THR HG22 . 25609 1 106 . 1 1 10 10 THR HG23 H 1 1.139 0.004 . . . . . A 10 THR HG23 . 25609 1 107 . 1 1 10 10 THR CA C 13 62.142 0.000 . . . . . A 10 THR CA . 25609 1 108 . 1 1 10 10 THR CB C 13 70.491 0.000 . . . . . A 10 THR CB . 25609 1 109 . 1 1 11 11 TRP H H 1 8.144 0.002 . . . . . A 11 TRP H . 25609 1 110 . 1 1 11 11 TRP HA H 1 4.127 0.008 . . . . . A 11 TRP HA . 25609 1 111 . 1 1 11 11 TRP HB2 H 1 3.110 0.006 . . . . . A 11 TRP HB2 . 25609 1 112 . 1 1 11 11 TRP HB3 H 1 3.254 0.006 . . . . . A 11 TRP HB3 . 25609 1 113 . 1 1 11 11 TRP HD1 H 1 7.101 0.003 . . . . . A 11 TRP HD1 . 25609 1 114 . 1 1 11 11 TRP HE1 H 1 8.585 0.000 . . . . . A 11 TRP HE1 . 25609 1 115 . 1 1 11 11 TRP HE3 H 1 7.358 0.006 . . . . . A 11 TRP HE3 . 25609 1 116 . 1 1 11 11 TRP HZ2 H 1 7.822 0.007 . . . . . A 11 TRP HZ2 . 25609 1 117 . 1 1 11 11 TRP HZ3 H 1 6.801 0.005 . . . . . A 11 TRP HZ3 . 25609 1 118 . 1 1 11 11 TRP HH2 H 1 7.245 0.004 . . . . . A 11 TRP HH2 . 25609 1 119 . 1 1 11 11 TRP CB C 13 29.039 0.004 . . . . . A 11 TRP CB . 25609 1 120 . 1 1 11 11 TRP CD1 C 13 128.515 0.000 . . . . . A 11 TRP CD1 . 25609 1 121 . 1 1 11 11 TRP CE3 C 13 120.465 0.000 . . . . . A 11 TRP CE3 . 25609 1 122 . 1 1 11 11 TRP CZ2 C 13 114.480 0.000 . . . . . A 11 TRP CZ2 . 25609 1 123 . 1 1 11 11 TRP CZ3 C 13 121.066 0.000 . . . . . A 11 TRP CZ3 . 25609 1 124 . 1 1 11 11 TRP CH2 C 13 124.267 0.000 . . . . . A 11 TRP CH2 . 25609 1 125 . 1 1 11 11 TRP N N 15 125.661 0.000 . . . . . A 11 TRP N . 25609 1 126 . 1 1 11 11 TRP NE1 N 15 127.247 0.000 . . . . . A 11 TRP NE1 . 25609 1 127 . 1 1 12 12 SER H H 1 7.386 0.002 . . . . . A 12 SER H . 25609 1 128 . 1 1 12 12 SER HA H 1 4.636 0.005 . . . . . A 12 SER HA . 25609 1 129 . 1 1 12 12 SER HB2 H 1 3.563 0.006 . . . . . A 12 SER HB2 . 25609 1 130 . 1 1 12 12 SER HB3 H 1 3.565 0.004 . . . . . A 12 SER HB3 . 25609 1 131 . 1 1 12 12 SER CA C 13 56.816 0.000 . . . . . A 12 SER CA . 25609 1 132 . 1 1 12 12 SER CB C 13 64.554 0.000 . . . . . A 12 SER CB . 25609 1 133 . 1 1 12 12 SER N N 15 123.085 0.000 . . . . . A 12 SER N . 25609 1 134 . 1 1 13 13 GLY H H 1 8.411 0.001 . . . . . A 13 GLY H . 25609 1 135 . 1 1 13 13 GLY HA2 H 1 3.887 0.007 . . . . . A 13 GLY HA2 . 25609 1 136 . 1 1 13 13 GLY HA3 H 1 4.176 0.005 . . . . . A 13 GLY HA3 . 25609 1 137 . 1 1 13 13 GLY CA C 13 44.070 0.048 . . . . . A 13 GLY CA . 25609 1 138 . 1 1 13 13 GLY N N 15 111.229 0.000 . . . . . A 13 GLY N . 25609 1 139 . 1 1 14 14 VAL H H 1 8.560 0.004 . . . . . A 14 VAL H . 25609 1 140 . 1 1 14 14 VAL HA H 1 4.048 0.002 . . . . . A 14 VAL HA . 25609 1 141 . 1 1 14 14 VAL HB H 1 2.146 0.005 . . . . . A 14 VAL HB . 25609 1 142 . 1 1 14 14 VAL HG11 H 1 1.089 0.004 . . . . . A 14 VAL HG11 . 25609 1 143 . 1 1 14 14 VAL HG12 H 1 1.089 0.004 . . . . . A 14 VAL HG12 . 25609 1 144 . 1 1 14 14 VAL HG13 H 1 1.089 0.004 . . . . . A 14 VAL HG13 . 25609 1 145 . 1 1 14 14 VAL HG21 H 1 0.978 0.004 . . . . . A 14 VAL HG21 . 25609 1 146 . 1 1 14 14 VAL HG22 H 1 0.978 0.004 . . . . . A 14 VAL HG22 . 25609 1 147 . 1 1 14 14 VAL HG23 H 1 0.978 0.004 . . . . . A 14 VAL HG23 . 25609 1 148 . 1 1 14 14 VAL CA C 13 63.488 0.000 . . . . . A 14 VAL CA . 25609 1 149 . 1 1 14 14 VAL CB C 13 32.699 0.000 . . . . . A 14 VAL CB . 25609 1 150 . 1 1 14 14 VAL CG1 C 13 21.529 0.000 . . . . . A 14 VAL CG1 . 25609 1 151 . 1 1 14 14 VAL CG2 C 13 20.897 0.000 . . . . . A 14 VAL CG2 . 25609 1 152 . 1 1 14 14 VAL N N 15 119.990 0.000 . . . . . A 14 VAL N . 25609 1 153 . 1 1 15 15 CYS H H 1 8.245 0.002 . . . . . A 15 CYS H . 25609 1 154 . 1 1 15 15 CYS HA H 1 4.929 0.005 . . . . . A 15 CYS HA . 25609 1 155 . 1 1 15 15 CYS HB2 H 1 2.913 0.007 . . . . . A 15 CYS HB2 . 25609 1 156 . 1 1 15 15 CYS HB3 H 1 1.868 0.005 . . . . . A 15 CYS HB3 . 25609 1 157 . 1 1 15 15 CYS CA C 13 56.967 0.000 . . . . . A 15 CYS CA . 25609 1 158 . 1 1 15 15 CYS N N 15 127.964 0.000 . . . . . A 15 CYS N . 25609 1 159 . 1 1 16 16 GLY H H 1 8.626 0.004 . . . . . A 16 GLY H . 25609 1 160 . 1 1 16 16 GLY HA2 H 1 3.705 0.012 . . . . . A 16 GLY HA2 . 25609 1 161 . 1 1 16 16 GLY HA3 H 1 4.404 0.007 . . . . . A 16 GLY HA3 . 25609 1 162 . 1 1 16 16 GLY CA C 13 44.758 0.002 . . . . . A 16 GLY CA . 25609 1 163 . 1 1 16 16 GLY N N 15 114.247 0.000 . . . . . A 16 GLY N . 25609 1 164 . 1 1 17 17 ASN H H 1 7.334 0.003 . . . . . A 17 ASN H . 25609 1 165 . 1 1 17 17 ASN HA H 1 4.867 0.006 . . . . . A 17 ASN HA . 25609 1 166 . 1 1 17 17 ASN HB2 H 1 2.818 0.007 . . . . . A 17 ASN HB2 . 25609 1 167 . 1 1 17 17 ASN HB3 H 1 3.035 0.006 . . . . . A 17 ASN HB3 . 25609 1 168 . 1 1 17 17 ASN HD21 H 1 7.111 0.002 . . . . . A 17 ASN HD21 . 25609 1 169 . 1 1 17 17 ASN HD22 H 1 7.893 0.001 . . . . . A 17 ASN HD22 . 25609 1 170 . 1 1 17 17 ASN CA C 13 52.370 0.000 . . . . . A 17 ASN CA . 25609 1 171 . 1 1 17 17 ASN N N 15 118.551 0.000 . . . . . A 17 ASN N . 25609 1 172 . 1 1 17 17 ASN ND2 N 15 113.214 0.000 . . . . . A 17 ASN ND2 . 25609 1 173 . 1 1 18 18 ASN H H 1 9.004 0.001 . . . . . A 18 ASN H . 25609 1 174 . 1 1 18 18 ASN HA H 1 4.246 0.003 . . . . . A 18 ASN HA . 25609 1 175 . 1 1 18 18 ASN HB2 H 1 3.139 0.002 . . . . . A 18 ASN HB2 . 25609 1 176 . 1 1 18 18 ASN HB3 H 1 2.721 0.002 . . . . . A 18 ASN HB3 . 25609 1 177 . 1 1 18 18 ASN HD21 H 1 7.043 0.002 . . . . . A 18 ASN HD21 . 25609 1 178 . 1 1 18 18 ASN HD22 H 1 7.625 0.002 . . . . . A 18 ASN HD22 . 25609 1 179 . 1 1 18 18 ASN N N 15 125.543 0.000 . . . . . A 18 ASN N . 25609 1 180 . 1 1 18 18 ASN ND2 N 15 112.955 0.008 . . . . . A 18 ASN ND2 . 25609 1 181 . 1 1 19 19 ASN H H 1 8.453 0.003 . . . . . A 19 ASN H . 25609 1 182 . 1 1 19 19 ASN HA H 1 4.396 0.007 . . . . . A 19 ASN HA . 25609 1 183 . 1 1 19 19 ASN HB2 H 1 2.815 0.012 . . . . . A 19 ASN HB2 . 25609 1 184 . 1 1 19 19 ASN HB3 H 1 2.908 0.005 . . . . . A 19 ASN HB3 . 25609 1 185 . 1 1 19 19 ASN HD21 H 1 7.109 0.003 . . . . . A 19 ASN HD21 . 25609 1 186 . 1 1 19 19 ASN HD22 H 1 7.751 0.003 . . . . . A 19 ASN HD22 . 25609 1 187 . 1 1 19 19 ASN CA C 13 59.394 0.000 . . . . . A 19 ASN CA . 25609 1 188 . 1 1 19 19 ASN CB C 13 38.153 0.028 . . . . . A 19 ASN CB . 25609 1 189 . 1 1 19 19 ASN N N 15 117.817 0.000 . . . . . A 19 ASN N . 25609 1 190 . 1 1 19 19 ASN ND2 N 15 113.510 0.025 . . . . . A 19 ASN ND2 . 25609 1 191 . 1 1 20 20 ALA H H 1 8.002 0.003 . . . . . A 20 ALA H . 25609 1 192 . 1 1 20 20 ALA HA H 1 4.317 0.003 . . . . . A 20 ALA HA . 25609 1 193 . 1 1 20 20 ALA HB1 H 1 1.770 0.003 . . . . . A 20 ALA HB1 . 25609 1 194 . 1 1 20 20 ALA HB2 H 1 1.770 0.003 . . . . . A 20 ALA HB2 . 25609 1 195 . 1 1 20 20 ALA HB3 H 1 1.770 0.003 . . . . . A 20 ALA HB3 . 25609 1 196 . 1 1 20 20 ALA CA C 13 54.918 0.000 . . . . . A 20 ALA CA . 25609 1 197 . 1 1 20 20 ALA CB C 13 18.471 0.000 . . . . . A 20 ALA CB . 25609 1 198 . 1 1 20 20 ALA N N 15 122.828 0.000 . . . . . A 20 ALA N . 25609 1 199 . 1 1 21 21 CYS H H 1 7.273 0.004 . . . . . A 21 CYS H . 25609 1 200 . 1 1 21 21 CYS HA H 1 4.173 0.009 . . . . . A 21 CYS HA . 25609 1 201 . 1 1 21 21 CYS HB2 H 1 2.200 0.006 . . . . . A 21 CYS HB2 . 25609 1 202 . 1 1 21 21 CYS HB3 H 1 2.088 0.007 . . . . . A 21 CYS HB3 . 25609 1 203 . 1 1 21 21 CYS CA C 13 58.180 0.000 . . . . . A 21 CYS CA . 25609 1 204 . 1 1 21 21 CYS CB C 13 36.910 0.010 . . . . . A 21 CYS CB . 25609 1 205 . 1 1 21 21 CYS N N 15 118.495 0.000 . . . . . A 21 CYS N . 25609 1 206 . 1 1 22 22 LYS H H 1 8.368 0.006 . . . . . A 22 LYS H . 25609 1 207 . 1 1 22 22 LYS HA H 1 3.202 0.008 . . . . . A 22 LYS HA . 25609 1 208 . 1 1 22 22 LYS HB2 H 1 1.924 0.011 . . . . . A 22 LYS HB2 . 25609 1 209 . 1 1 22 22 LYS HB3 H 1 1.924 0.011 . . . . . A 22 LYS HB3 . 25609 1 210 . 1 1 22 22 LYS HG2 H 1 1.220 0.011 . . . . . A 22 LYS HG2 . 25609 1 211 . 1 1 22 22 LYS HG3 H 1 1.304 0.007 . . . . . A 22 LYS HG3 . 25609 1 212 . 1 1 22 22 LYS HD2 H 1 1.732 0.000 . . . . . A 22 LYS HD2 . 25609 1 213 . 1 1 22 22 LYS HD3 H 1 1.732 0.000 . . . . . A 22 LYS HD3 . 25609 1 214 . 1 1 22 22 LYS HE2 H 1 3.037 0.000 . . . . . A 22 LYS HE2 . 25609 1 215 . 1 1 22 22 LYS HE3 H 1 3.037 0.000 . . . . . A 22 LYS HE3 . 25609 1 216 . 1 1 22 22 LYS CA C 13 60.718 0.000 . . . . . A 22 LYS CA . 25609 1 217 . 1 1 22 22 LYS CG C 13 25.174 0.024 . . . . . A 22 LYS CG . 25609 1 218 . 1 1 22 22 LYS CE C 13 42.141 0.000 . . . . . A 22 LYS CE . 25609 1 219 . 1 1 22 22 LYS N N 15 120.732 0.000 . . . . . A 22 LYS N . 25609 1 220 . 1 1 23 23 ASN H H 1 8.311 0.002 . . . . . A 23 ASN H . 25609 1 221 . 1 1 23 23 ASN HA H 1 4.403 0.003 . . . . . A 23 ASN HA . 25609 1 222 . 1 1 23 23 ASN HB2 H 1 2.887 0.003 . . . . . A 23 ASN HB2 . 25609 1 223 . 1 1 23 23 ASN HB3 H 1 2.798 0.003 . . . . . A 23 ASN HB3 . 25609 1 224 . 1 1 23 23 ASN HD21 H 1 6.884 0.002 . . . . . A 23 ASN HD21 . 25609 1 225 . 1 1 23 23 ASN HD22 H 1 7.591 0.001 . . . . . A 23 ASN HD22 . 25609 1 226 . 1 1 23 23 ASN CA C 13 56.202 0.000 . . . . . A 23 ASN CA . 25609 1 227 . 1 1 23 23 ASN N N 15 114.540 0.000 . . . . . A 23 ASN N . 25609 1 228 . 1 1 23 23 ASN ND2 N 15 111.914 0.002 . . . . . A 23 ASN ND2 . 25609 1 229 . 1 1 24 24 GLN H H 1 8.206 0.003 . . . . . A 24 GLN H . 25609 1 230 . 1 1 24 24 GLN HA H 1 4.120 0.004 . . . . . A 24 GLN HA . 25609 1 231 . 1 1 24 24 GLN HB2 H 1 2.385 0.010 . . . . . A 24 GLN HB2 . 25609 1 232 . 1 1 24 24 GLN HB3 H 1 2.586 0.010 . . . . . A 24 GLN HB3 . 25609 1 233 . 1 1 24 24 GLN HG2 H 1 2.530 0.009 . . . . . A 24 GLN HG2 . 25609 1 234 . 1 1 24 24 GLN HG3 H 1 2.590 0.007 . . . . . A 24 GLN HG3 . 25609 1 235 . 1 1 24 24 GLN HE21 H 1 6.579 0.002 . . . . . A 24 GLN HE21 . 25609 1 236 . 1 1 24 24 GLN HE22 H 1 7.813 0.000 . . . . . A 24 GLN HE22 . 25609 1 237 . 1 1 24 24 GLN CA C 13 60.733 0.000 . . . . . A 24 GLN CA . 25609 1 238 . 1 1 24 24 GLN CB C 13 28.107 0.034 . . . . . A 24 GLN CB . 25609 1 239 . 1 1 24 24 GLN CG C 13 34.198 0.000 . . . . . A 24 GLN CG . 25609 1 240 . 1 1 24 24 GLN N N 15 121.346 0.000 . . . . . A 24 GLN N . 25609 1 241 . 1 1 24 24 GLN NE2 N 15 110.340 0.016 . . . . . A 24 GLN NE2 . 25609 1 242 . 1 1 25 25 CYS H H 1 8.745 0.003 . . . . . A 25 CYS H . 25609 1 243 . 1 1 25 25 CYS HA H 1 4.226 0.009 . . . . . A 25 CYS HA . 25609 1 244 . 1 1 25 25 CYS HB2 H 1 2.528 0.010 . . . . . A 25 CYS HB2 . 25609 1 245 . 1 1 25 25 CYS HB3 H 1 2.878 0.002 . . . . . A 25 CYS HB3 . 25609 1 246 . 1 1 25 25 CYS CA C 13 57.322 0.000 . . . . . A 25 CYS CA . 25609 1 247 . 1 1 25 25 CYS CB C 13 36.914 0.028 . . . . . A 25 CYS CB . 25609 1 248 . 1 1 26 26 ILE H H 1 8.185 0.005 . . . . . A 26 ILE H . 25609 1 249 . 1 1 26 26 ILE HA H 1 3.838 0.006 . . . . . A 26 ILE HA . 25609 1 250 . 1 1 26 26 ILE HB H 1 1.724 0.003 . . . . . A 26 ILE HB . 25609 1 251 . 1 1 26 26 ILE HG12 H 1 0.813 0.003 . . . . . A 26 ILE HG12 . 25609 1 252 . 1 1 26 26 ILE HG13 H 1 1.449 0.003 . . . . . A 26 ILE HG13 . 25609 1 253 . 1 1 26 26 ILE HG21 H 1 0.892 0.006 . . . . . A 26 ILE HG21 . 25609 1 254 . 1 1 26 26 ILE HG22 H 1 0.892 0.006 . . . . . A 26 ILE HG22 . 25609 1 255 . 1 1 26 26 ILE HG23 H 1 0.892 0.006 . . . . . A 26 ILE HG23 . 25609 1 256 . 1 1 26 26 ILE HD11 H 1 0.814 0.003 . . . . . A 26 ILE HD11 . 25609 1 257 . 1 1 26 26 ILE HD12 H 1 0.814 0.003 . . . . . A 26 ILE HD12 . 25609 1 258 . 1 1 26 26 ILE HD13 H 1 0.814 0.003 . . . . . A 26 ILE HD13 . 25609 1 259 . 1 1 26 26 ILE CA C 13 65.135 0.000 . . . . . A 26 ILE CA . 25609 1 260 . 1 1 26 26 ILE CB C 13 39.427 0.000 . . . . . A 26 ILE CB . 25609 1 261 . 1 1 26 26 ILE CG1 C 13 28.011 0.005 . . . . . A 26 ILE CG1 . 25609 1 262 . 1 1 26 26 ILE CG2 C 13 16.526 0.000 . . . . . A 26 ILE CG2 . 25609 1 263 . 1 1 26 26 ILE CD1 C 13 14.847 0.000 . . . . . A 26 ILE CD1 . 25609 1 264 . 1 1 26 26 ILE N N 15 119.656 0.000 . . . . . A 26 ILE N . 25609 1 265 . 1 1 27 27 ARG H H 1 8.684 0.002 . . . . . A 27 ARG H . 25609 1 266 . 1 1 27 27 ARG HA H 1 4.130 0.002 . . . . . A 27 ARG HA . 25609 1 267 . 1 1 27 27 ARG HB2 H 1 1.909 0.005 . . . . . A 27 ARG HB2 . 25609 1 268 . 1 1 27 27 ARG HB3 H 1 1.995 0.004 . . . . . A 27 ARG HB3 . 25609 1 269 . 1 1 27 27 ARG HG2 H 1 1.654 0.005 . . . . . A 27 ARG HG2 . 25609 1 270 . 1 1 27 27 ARG HG3 H 1 1.814 0.005 . . . . . A 27 ARG HG3 . 25609 1 271 . 1 1 27 27 ARG HD2 H 1 3.192 0.005 . . . . . A 27 ARG HD2 . 25609 1 272 . 1 1 27 27 ARG HD3 H 1 3.255 0.007 . . . . . A 27 ARG HD3 . 25609 1 273 . 1 1 27 27 ARG HE H 1 7.305 0.002 . . . . . A 27 ARG HE . 25609 1 274 . 1 1 27 27 ARG CA C 13 59.547 0.000 . . . . . A 27 ARG CA . 25609 1 275 . 1 1 27 27 ARG CB C 13 31.079 0.008 . . . . . A 27 ARG CB . 25609 1 276 . 1 1 27 27 ARG CD C 13 43.349 0.005 . . . . . A 27 ARG CD . 25609 1 277 . 1 1 27 27 ARG N N 15 118.058 0.000 . . . . . A 27 ARG N . 25609 1 278 . 1 1 28 28 LEU H H 1 8.567 0.002 . . . . . A 28 LEU H . 25609 1 279 . 1 1 28 28 LEU HA H 1 4.708 0.005 . . . . . A 28 LEU HA . 25609 1 280 . 1 1 28 28 LEU HB2 H 1 1.670 0.004 . . . . . A 28 LEU HB2 . 25609 1 281 . 1 1 28 28 LEU HB3 H 1 2.196 0.001 . . . . . A 28 LEU HB3 . 25609 1 282 . 1 1 28 28 LEU HG H 1 1.769 0.007 . . . . . A 28 LEU HG . 25609 1 283 . 1 1 28 28 LEU HD11 H 1 0.996 0.004 . . . . . A 28 LEU HD11 . 25609 1 284 . 1 1 28 28 LEU HD12 H 1 0.996 0.004 . . . . . A 28 LEU HD12 . 25609 1 285 . 1 1 28 28 LEU HD13 H 1 0.996 0.004 . . . . . A 28 LEU HD13 . 25609 1 286 . 1 1 28 28 LEU HD21 H 1 0.924 0.007 . . . . . A 28 LEU HD21 . 25609 1 287 . 1 1 28 28 LEU HD22 H 1 0.924 0.007 . . . . . A 28 LEU HD22 . 25609 1 288 . 1 1 28 28 LEU HD23 H 1 0.924 0.007 . . . . . A 28 LEU HD23 . 25609 1 289 . 1 1 28 28 LEU CA C 13 55.662 0.000 . . . . . A 28 LEU CA . 25609 1 290 . 1 1 28 28 LEU CB C 13 42.791 0.063 . . . . . A 28 LEU CB . 25609 1 291 . 1 1 28 28 LEU CG C 13 27.852 0.000 . . . . . A 28 LEU CG . 25609 1 292 . 1 1 28 28 LEU CD1 C 13 24.946 0.000 . . . . . A 28 LEU CD1 . 25609 1 293 . 1 1 28 28 LEU CD2 C 13 22.664 0.000 . . . . . A 28 LEU CD2 . 25609 1 294 . 1 1 28 28 LEU N N 15 114.032 0.000 . . . . . A 28 LEU N . 25609 1 295 . 1 1 29 29 GLU H H 1 7.026 0.004 . . . . . A 29 GLU H . 25609 1 296 . 1 1 29 29 GLU HA H 1 4.820 0.004 . . . . . A 29 GLU HA . 25609 1 297 . 1 1 29 29 GLU HB2 H 1 2.651 0.006 . . . . . A 29 GLU HB2 . 25609 1 298 . 1 1 29 29 GLU HB3 H 1 2.761 0.003 . . . . . A 29 GLU HB3 . 25609 1 299 . 1 1 29 29 GLU HG2 H 1 2.283 0.009 . . . . . A 29 GLU HG2 . 25609 1 300 . 1 1 29 29 GLU HG3 H 1 2.375 0.006 . . . . . A 29 GLU HG3 . 25609 1 301 . 1 1 29 29 GLU CB C 13 30.031 0.035 . . . . . A 29 GLU CB . 25609 1 302 . 1 1 29 29 GLU CG C 13 38.455 0.002 . . . . . A 29 GLU CG . 25609 1 303 . 1 1 30 30 LYS H H 1 7.477 0.004 . . . . . A 30 LYS H . 25609 1 304 . 1 1 30 30 LYS HA H 1 4.236 0.003 . . . . . A 30 LYS HA . 25609 1 305 . 1 1 30 30 LYS HB2 H 1 2.152 0.005 . . . . . A 30 LYS HB2 . 25609 1 306 . 1 1 30 30 LYS HB3 H 1 2.246 0.004 . . . . . A 30 LYS HB3 . 25609 1 307 . 1 1 30 30 LYS HG2 H 1 1.430 0.005 . . . . . A 30 LYS HG2 . 25609 1 308 . 1 1 30 30 LYS HG3 H 1 1.429 0.005 . . . . . A 30 LYS HG3 . 25609 1 309 . 1 1 30 30 LYS HD2 H 1 1.725 0.008 . . . . . A 30 LYS HD2 . 25609 1 310 . 1 1 30 30 LYS HD3 H 1 1.738 0.005 . . . . . A 30 LYS HD3 . 25609 1 311 . 1 1 30 30 LYS HE2 H 1 3.059 0.003 . . . . . A 30 LYS HE2 . 25609 1 312 . 1 1 30 30 LYS HE3 H 1 3.059 0.003 . . . . . A 30 LYS HE3 . 25609 1 313 . 1 1 30 30 LYS HZ1 H 1 7.553 0.000 . . . . . A 30 LYS HZ1 . 25609 1 314 . 1 1 30 30 LYS HZ2 H 1 7.553 0.000 . . . . . A 30 LYS HZ2 . 25609 1 315 . 1 1 30 30 LYS HZ3 H 1 7.553 0.000 . . . . . A 30 LYS HZ3 . 25609 1 316 . 1 1 30 30 LYS CA C 13 57.254 0.000 . . . . . A 30 LYS CA . 25609 1 317 . 1 1 30 30 LYS CB C 13 28.627 0.014 . . . . . A 30 LYS CB . 25609 1 318 . 1 1 30 30 LYS CG C 13 25.243 0.000 . . . . . A 30 LYS CG . 25609 1 319 . 1 1 30 30 LYS CD C 13 26.745 0.000 . . . . . A 30 LYS CD . 25609 1 320 . 1 1 30 30 LYS N N 15 112.428 0.000 . . . . . A 30 LYS N . 25609 1 321 . 1 1 31 31 ALA H H 1 7.925 0.001 . . . . . A 31 ALA H . 25609 1 322 . 1 1 31 31 ALA HA H 1 3.988 0.008 . . . . . A 31 ALA HA . 25609 1 323 . 1 1 31 31 ALA HB1 H 1 0.813 0.003 . . . . . A 31 ALA HB1 . 25609 1 324 . 1 1 31 31 ALA HB2 H 1 0.813 0.003 . . . . . A 31 ALA HB2 . 25609 1 325 . 1 1 31 31 ALA HB3 H 1 0.813 0.003 . . . . . A 31 ALA HB3 . 25609 1 326 . 1 1 31 31 ALA CA C 13 56.504 0.000 . . . . . A 31 ALA CA . 25609 1 327 . 1 1 31 31 ALA CB C 13 21.065 0.000 . . . . . A 31 ALA CB . 25609 1 328 . 1 1 31 31 ALA N N 15 120.385 0.000 . . . . . A 31 ALA N . 25609 1 329 . 1 1 32 32 ARG H H 1 8.238 0.002 . . . . . A 32 ARG H . 25609 1 330 . 1 1 32 32 ARG HA H 1 4.465 0.008 . . . . . A 32 ARG HA . 25609 1 331 . 1 1 32 32 ARG HB2 H 1 1.617 0.006 . . . . . A 32 ARG HB2 . 25609 1 332 . 1 1 32 32 ARG HB3 H 1 1.810 0.014 . . . . . A 32 ARG HB3 . 25609 1 333 . 1 1 32 32 ARG HG2 H 1 1.695 0.007 . . . . . A 32 ARG HG2 . 25609 1 334 . 1 1 32 32 ARG HG3 H 1 1.756 0.000 . . . . . A 32 ARG HG3 . 25609 1 335 . 1 1 32 32 ARG HD2 H 1 3.246 0.011 . . . . . A 32 ARG HD2 . 25609 1 336 . 1 1 32 32 ARG HD3 H 1 3.248 0.007 . . . . . A 32 ARG HD3 . 25609 1 337 . 1 1 32 32 ARG HE H 1 7.451 0.006 . . . . . A 32 ARG HE . 25609 1 338 . 1 1 32 32 ARG CA C 13 55.425 0.000 . . . . . A 32 ARG CA . 25609 1 339 . 1 1 32 32 ARG CB C 13 31.652 0.022 . . . . . A 32 ARG CB . 25609 1 340 . 1 1 32 32 ARG CD C 13 42.153 0.015 . . . . . A 32 ARG CD . 25609 1 341 . 1 1 32 32 ARG N N 15 113.732 0.000 . . . . . A 32 ARG N . 25609 1 342 . 1 1 33 33 HIS H H 1 7.678 0.002 . . . . . A 33 HIS H . 25609 1 343 . 1 1 33 33 HIS HA H 1 4.611 0.011 . . . . . A 33 HIS HA . 25609 1 344 . 1 1 33 33 HIS HB2 H 1 2.417 0.004 . . . . . A 33 HIS HB2 . 25609 1 345 . 1 1 33 33 HIS HB3 H 1 3.106 0.012 . . . . . A 33 HIS HB3 . 25609 1 346 . 1 1 33 33 HIS HD2 H 1 5.918 0.002 . . . . . A 33 HIS HD2 . 25609 1 347 . 1 1 33 33 HIS HE1 H 1 7.757 0.003 . . . . . A 33 HIS HE1 . 25609 1 348 . 1 1 33 33 HIS CA C 13 54.675 0.000 . . . . . A 33 HIS CA . 25609 1 349 . 1 1 33 33 HIS CB C 13 32.706 0.000 . . . . . A 33 HIS CB . 25609 1 350 . 1 1 33 33 HIS CD2 C 13 118.843 0.000 . . . . . A 33 HIS CD2 . 25609 1 351 . 1 1 33 33 HIS CE1 C 13 139.201 0.000 . . . . . A 33 HIS CE1 . 25609 1 352 . 1 1 33 33 HIS N N 15 113.719 0.000 . . . . . A 33 HIS N . 25609 1 353 . 1 1 34 34 GLY H H 1 6.313 0.004 . . . . . A 34 GLY H . 25609 1 354 . 1 1 34 34 GLY HA2 H 1 3.847 0.012 . . . . . A 34 GLY HA2 . 25609 1 355 . 1 1 34 34 GLY HA3 H 1 5.293 0.006 . . . . . A 34 GLY HA3 . 25609 1 356 . 1 1 34 34 GLY CA C 13 46.560 0.054 . . . . . A 34 GLY CA . 25609 1 357 . 1 1 34 34 GLY N N 15 110.099 0.000 . . . . . A 34 GLY N . 25609 1 358 . 1 1 35 35 SER H H 1 9.047 0.002 . . . . . A 35 SER H . 25609 1 359 . 1 1 35 35 SER HA H 1 4.127 0.013 . . . . . A 35 SER HA . 25609 1 360 . 1 1 35 35 SER HB2 H 1 3.725 0.000 . . . . . A 35 SER HB2 . 25609 1 361 . 1 1 35 35 SER HB3 H 1 3.725 0.000 . . . . . A 35 SER HB3 . 25609 1 362 . 1 1 35 35 SER CA C 13 58.325 0.000 . . . . . A 35 SER CA . 25609 1 363 . 1 1 35 35 SER CB C 13 64.988 0.000 . . . . . A 35 SER CB . 25609 1 364 . 1 1 35 35 SER N N 15 113.340 0.000 . . . . . A 35 SER N . 25609 1 365 . 1 1 36 36 CYS H H 1 8.551 0.003 . . . . . A 36 CYS H . 25609 1 366 . 1 1 36 36 CYS HA H 1 5.487 0.004 . . . . . A 36 CYS HA . 25609 1 367 . 1 1 36 36 CYS HB2 H 1 2.755 0.008 . . . . . A 36 CYS HB2 . 25609 1 368 . 1 1 36 36 CYS HB3 H 1 2.850 0.004 . . . . . A 36 CYS HB3 . 25609 1 369 . 1 1 36 36 CYS CA C 13 51.982 0.000 . . . . . A 36 CYS CA . 25609 1 370 . 1 1 36 36 CYS CB C 13 36.289 0.006 . . . . . A 36 CYS CB . 25609 1 371 . 1 1 36 36 CYS N N 15 120.662 0.000 . . . . . A 36 CYS N . 25609 1 372 . 1 1 37 37 ASN H H 1 9.115 0.002 . . . . . A 37 ASN H . 25609 1 373 . 1 1 37 37 ASN HA H 1 4.958 0.010 . . . . . A 37 ASN HA . 25609 1 374 . 1 1 37 37 ASN HB2 H 1 2.751 0.003 . . . . . A 37 ASN HB2 . 25609 1 375 . 1 1 37 37 ASN HB3 H 1 2.751 0.003 . . . . . A 37 ASN HB3 . 25609 1 376 . 1 1 37 37 ASN CA C 13 51.227 0.000 . . . . . A 37 ASN CA . 25609 1 377 . 1 1 37 37 ASN N N 15 121.719 0.000 . . . . . A 37 ASN N . 25609 1 378 . 1 1 38 38 TYR H H 1 8.770 0.004 . . . . . A 38 TYR H . 25609 1 379 . 1 1 38 38 TYR HA H 1 4.252 0.004 . . . . . A 38 TYR HA . 25609 1 380 . 1 1 38 38 TYR HB2 H 1 2.578 0.012 . . . . . A 38 TYR HB2 . 25609 1 381 . 1 1 38 38 TYR HB3 H 1 3.030 0.010 . . . . . A 38 TYR HB3 . 25609 1 382 . 1 1 38 38 TYR HD1 H 1 6.601 0.011 . . . . . A 38 TYR HD1 . 25609 1 383 . 1 1 38 38 TYR HD2 H 1 6.601 0.011 . . . . . A 38 TYR HD2 . 25609 1 384 . 1 1 38 38 TYR HE1 H 1 6.695 0.010 . . . . . A 38 TYR HE1 . 25609 1 385 . 1 1 38 38 TYR HE2 H 1 6.695 0.010 . . . . . A 38 TYR HE2 . 25609 1 386 . 1 1 38 38 TYR CB C 13 37.960 0.042 . . . . . A 38 TYR CB . 25609 1 387 . 1 1 38 38 TYR CD1 C 13 132.553 0.000 . . . . . A 38 TYR CD1 . 25609 1 388 . 1 1 38 38 TYR CD2 C 13 132.553 0.000 . . . . . A 38 TYR CD2 . 25609 1 389 . 1 1 38 38 TYR CE1 C 13 117.713 0.000 . . . . . A 38 TYR CE1 . 25609 1 390 . 1 1 38 38 TYR CE2 C 13 117.713 0.000 . . . . . A 38 TYR CE2 . 25609 1 391 . 1 1 38 38 TYR N N 15 121.468 0.000 . . . . . A 38 TYR N . 25609 1 392 . 1 1 39 39 VAL H H 1 7.708 0.003 . . . . . A 39 VAL H . 25609 1 393 . 1 1 39 39 VAL HA H 1 3.899 0.007 . . . . . A 39 VAL HA . 25609 1 394 . 1 1 39 39 VAL HB H 1 1.888 0.006 . . . . . A 39 VAL HB . 25609 1 395 . 1 1 39 39 VAL HG11 H 1 0.872 0.004 . . . . . A 39 VAL HG11 . 25609 1 396 . 1 1 39 39 VAL HG12 H 1 0.872 0.004 . . . . . A 39 VAL HG12 . 25609 1 397 . 1 1 39 39 VAL HG13 H 1 0.872 0.004 . . . . . A 39 VAL HG13 . 25609 1 398 . 1 1 39 39 VAL HG21 H 1 0.871 0.003 . . . . . A 39 VAL HG21 . 25609 1 399 . 1 1 39 39 VAL HG22 H 1 0.871 0.003 . . . . . A 39 VAL HG22 . 25609 1 400 . 1 1 39 39 VAL HG23 H 1 0.871 0.003 . . . . . A 39 VAL HG23 . 25609 1 401 . 1 1 39 39 VAL CA C 13 61.802 0.000 . . . . . A 39 VAL CA . 25609 1 402 . 1 1 39 39 VAL CB C 13 32.993 0.000 . . . . . A 39 VAL CB . 25609 1 403 . 1 1 39 39 VAL CG1 C 13 21.162 0.000 . . . . . A 39 VAL CG1 . 25609 1 404 . 1 1 39 39 VAL CG2 C 13 20.240 0.000 . . . . . A 39 VAL CG2 . 25609 1 405 . 1 1 39 39 VAL N N 15 128.297 0.000 . . . . . A 39 VAL N . 25609 1 406 . 1 1 40 40 PHE H H 1 8.445 0.002 . . . . . A 40 PHE H . 25609 1 407 . 1 1 40 40 PHE HA H 1 3.968 0.005 . . . . . A 40 PHE HA . 25609 1 408 . 1 1 40 40 PHE HB2 H 1 2.891 0.007 . . . . . A 40 PHE HB2 . 25609 1 409 . 1 1 40 40 PHE HB3 H 1 3.019 0.006 . . . . . A 40 PHE HB3 . 25609 1 410 . 1 1 40 40 PHE HD1 H 1 7.304 0.006 . . . . . A 40 PHE HD1 . 25609 1 411 . 1 1 40 40 PHE HD2 H 1 7.304 0.006 . . . . . A 40 PHE HD2 . 25609 1 412 . 1 1 40 40 PHE HE1 H 1 7.419 0.005 . . . . . A 40 PHE HE1 . 25609 1 413 . 1 1 40 40 PHE HE2 H 1 7.419 0.005 . . . . . A 40 PHE HE2 . 25609 1 414 . 1 1 40 40 PHE CD1 C 13 132.180 0.000 . . . . . A 40 PHE CD1 . 25609 1 415 . 1 1 40 40 PHE CD2 C 13 132.180 0.000 . . . . . A 40 PHE CD2 . 25609 1 416 . 1 1 40 40 PHE CE1 C 13 132.347 0.000 . . . . . A 40 PHE CE1 . 25609 1 417 . 1 1 40 40 PHE CE2 C 13 132.347 0.000 . . . . . A 40 PHE CE2 . 25609 1 418 . 1 1 40 40 PHE N N 15 125.402 0.000 . . . . . A 40 PHE N . 25609 1 419 . 1 1 41 41 PRO HA H 1 3.875 0.003 . . . . . A 41 PRO HA . 25609 1 420 . 1 1 41 41 PRO HB2 H 1 1.980 0.006 . . . . . A 41 PRO HB2 . 25609 1 421 . 1 1 41 41 PRO HB3 H 1 1.018 0.022 . . . . . A 41 PRO HB3 . 25609 1 422 . 1 1 41 41 PRO HG2 H 1 1.504 0.004 . . . . . A 41 PRO HG2 . 25609 1 423 . 1 1 41 41 PRO HG3 H 1 1.712 0.004 . . . . . A 41 PRO HG3 . 25609 1 424 . 1 1 41 41 PRO HD2 H 1 3.281 0.009 . . . . . A 41 PRO HD2 . 25609 1 425 . 1 1 41 41 PRO HD3 H 1 3.356 0.002 . . . . . A 41 PRO HD3 . 25609 1 426 . 1 1 41 41 PRO CA C 13 64.282 0.000 . . . . . A 41 PRO CA . 25609 1 427 . 1 1 41 41 PRO CB C 13 33.413 0.007 . . . . . A 41 PRO CB . 25609 1 428 . 1 1 41 41 PRO CG C 13 24.013 0.024 . . . . . A 41 PRO CG . 25609 1 429 . 1 1 41 41 PRO CD C 13 49.066 0.049 . . . . . A 41 PRO CD . 25609 1 430 . 1 1 42 42 ALA H H 1 8.286 0.003 . . . . . A 42 ALA H . 25609 1 431 . 1 1 42 42 ALA HA H 1 4.752 0.008 . . . . . A 42 ALA HA . 25609 1 432 . 1 1 42 42 ALA HB1 H 1 1.326 0.003 . . . . . A 42 ALA HB1 . 25609 1 433 . 1 1 42 42 ALA HB2 H 1 1.326 0.003 . . . . . A 42 ALA HB2 . 25609 1 434 . 1 1 42 42 ALA HB3 H 1 1.326 0.003 . . . . . A 42 ALA HB3 . 25609 1 435 . 1 1 42 42 ALA CA C 13 51.325 0.000 . . . . . A 42 ALA CA . 25609 1 436 . 1 1 42 42 ALA CB C 13 22.128 0.000 . . . . . A 42 ALA CB . 25609 1 437 . 1 1 42 42 ALA N N 15 128.282 0.000 . . . . . A 42 ALA N . 25609 1 438 . 1 1 43 43 HIS H H 1 8.656 0.004 . . . . . A 43 HIS H . 25609 1 439 . 1 1 43 43 HIS HA H 1 4.942 0.007 . . . . . A 43 HIS HA . 25609 1 440 . 1 1 43 43 HIS HB2 H 1 3.163 0.013 . . . . . A 43 HIS HB2 . 25609 1 441 . 1 1 43 43 HIS HB3 H 1 3.309 0.009 . . . . . A 43 HIS HB3 . 25609 1 442 . 1 1 43 43 HIS HD2 H 1 7.327 0.002 . . . . . A 43 HIS HD2 . 25609 1 443 . 1 1 43 43 HIS HE1 H 1 8.274 0.000 . . . . . A 43 HIS HE1 . 25609 1 444 . 1 1 43 43 HIS CA C 13 55.599 0.000 . . . . . A 43 HIS CA . 25609 1 445 . 1 1 43 43 HIS CB C 13 29.310 0.023 . . . . . A 43 HIS CB . 25609 1 446 . 1 1 43 43 HIS CD2 C 13 119.827 0.000 . . . . . A 43 HIS CD2 . 25609 1 447 . 1 1 43 43 HIS CE1 C 13 136.296 0.000 . . . . . A 43 HIS CE1 . 25609 1 448 . 1 1 43 43 HIS N N 15 118.357 0.000 . . . . . A 43 HIS N . 25609 1 449 . 1 1 44 44 LYS H H 1 8.786 0.003 . . . . . A 44 LYS H . 25609 1 450 . 1 1 44 44 LYS HA H 1 4.662 0.003 . . . . . A 44 LYS HA . 25609 1 451 . 1 1 44 44 LYS HB2 H 1 1.884 0.003 . . . . . A 44 LYS HB2 . 25609 1 452 . 1 1 44 44 LYS HB3 H 1 1.542 0.008 . . . . . A 44 LYS HB3 . 25609 1 453 . 1 1 44 44 LYS HG2 H 1 1.409 0.004 . . . . . A 44 LYS HG2 . 25609 1 454 . 1 1 44 44 LYS HG3 H 1 1.510 0.008 . . . . . A 44 LYS HG3 . 25609 1 455 . 1 1 44 44 LYS HD2 H 1 1.670 0.002 . . . . . A 44 LYS HD2 . 25609 1 456 . 1 1 44 44 LYS HD3 H 1 1.670 0.001 . . . . . A 44 LYS HD3 . 25609 1 457 . 1 1 44 44 LYS HE2 H 1 2.954 0.006 . . . . . A 44 LYS HE2 . 25609 1 458 . 1 1 44 44 LYS HE3 H 1 2.954 0.006 . . . . . A 44 LYS HE3 . 25609 1 459 . 1 1 44 44 LYS HZ1 H 1 7.651 0.006 . . . . . A 44 LYS HZ1 . 25609 1 460 . 1 1 44 44 LYS HZ2 H 1 7.651 0.006 . . . . . A 44 LYS HZ2 . 25609 1 461 . 1 1 44 44 LYS HZ3 H 1 7.651 0.006 . . . . . A 44 LYS HZ3 . 25609 1 462 . 1 1 44 44 LYS CA C 13 54.715 0.000 . . . . . A 44 LYS CA . 25609 1 463 . 1 1 44 44 LYS CB C 13 35.890 0.039 . . . . . A 44 LYS CB . 25609 1 464 . 1 1 44 44 LYS CD C 13 28.929 0.000 . . . . . A 44 LYS CD . 25609 1 465 . 1 1 44 44 LYS CE C 13 41.793 0.000 . . . . . A 44 LYS CE . 25609 1 466 . 1 1 44 44 LYS N N 15 124.500 0.000 . . . . . A 44 LYS N . 25609 1 467 . 1 1 45 45 CYS H H 1 9.194 0.002 . . . . . A 45 CYS H . 25609 1 468 . 1 1 45 45 CYS HA H 1 4.720 0.007 . . . . . A 45 CYS HA . 25609 1 469 . 1 1 45 45 CYS HB2 H 1 1.590 0.009 . . . . . A 45 CYS HB2 . 25609 1 470 . 1 1 45 45 CYS HB3 H 1 2.200 0.005 . . . . . A 45 CYS HB3 . 25609 1 471 . 1 1 45 45 CYS CB C 13 35.576 0.069 . . . . . A 45 CYS CB . 25609 1 472 . 1 1 45 45 CYS N N 15 120.407 0.000 . . . . . A 45 CYS N . 25609 1 473 . 1 1 46 46 ILE H H 1 8.734 0.005 . . . . . A 46 ILE H . 25609 1 474 . 1 1 46 46 ILE HA H 1 4.207 0.009 . . . . . A 46 ILE HA . 25609 1 475 . 1 1 46 46 ILE HB H 1 2.093 0.002 . . . . . A 46 ILE HB . 25609 1 476 . 1 1 46 46 ILE HG12 H 1 1.287 0.005 . . . . . A 46 ILE HG12 . 25609 1 477 . 1 1 46 46 ILE HG13 H 1 1.548 0.005 . . . . . A 46 ILE HG13 . 25609 1 478 . 1 1 46 46 ILE HG21 H 1 0.450 0.004 . . . . . A 46 ILE HG21 . 25609 1 479 . 1 1 46 46 ILE HG22 H 1 0.450 0.004 . . . . . A 46 ILE HG22 . 25609 1 480 . 1 1 46 46 ILE HG23 H 1 0.450 0.004 . . . . . A 46 ILE HG23 . 25609 1 481 . 1 1 46 46 ILE HD11 H 1 0.597 0.003 . . . . . A 46 ILE HD11 . 25609 1 482 . 1 1 46 46 ILE HD12 H 1 0.597 0.003 . . . . . A 46 ILE HD12 . 25609 1 483 . 1 1 46 46 ILE HD13 H 1 0.597 0.003 . . . . . A 46 ILE HD13 . 25609 1 484 . 1 1 46 46 ILE CA C 13 59.294 0.000 . . . . . A 46 ILE CA . 25609 1 485 . 1 1 46 46 ILE CB C 13 37.466 0.000 . . . . . A 46 ILE CB . 25609 1 486 . 1 1 46 46 ILE CG1 C 13 27.008 0.082 . . . . . A 46 ILE CG1 . 25609 1 487 . 1 1 46 46 ILE CG2 C 13 17.707 0.000 . . . . . A 46 ILE CG2 . 25609 1 488 . 1 1 46 46 ILE CD1 C 13 9.536 0.000 . . . . . A 46 ILE CD1 . 25609 1 489 . 1 1 47 47 CYS H H 1 8.575 0.004 . . . . . A 47 CYS H . 25609 1 490 . 1 1 47 47 CYS HA H 1 5.382 0.003 . . . . . A 47 CYS HA . 25609 1 491 . 1 1 47 47 CYS HB2 H 1 2.746 0.005 . . . . . A 47 CYS HB2 . 25609 1 492 . 1 1 47 47 CYS HB3 H 1 3.007 0.002 . . . . . A 47 CYS HB3 . 25609 1 493 . 1 1 47 47 CYS CA C 13 51.196 0.000 . . . . . A 47 CYS CA . 25609 1 494 . 1 1 47 47 CYS N N 15 120.379 0.000 . . . . . A 47 CYS N . 25609 1 495 . 1 1 48 48 TYR H H 1 7.991 0.002 . . . . . A 48 TYR H . 25609 1 496 . 1 1 48 48 TYR HA H 1 5.304 0.005 . . . . . A 48 TYR HA . 25609 1 497 . 1 1 48 48 TYR HB2 H 1 2.677 0.006 . . . . . A 48 TYR HB2 . 25609 1 498 . 1 1 48 48 TYR HB3 H 1 2.488 0.003 . . . . . A 48 TYR HB3 . 25609 1 499 . 1 1 48 48 TYR HD1 H 1 6.746 0.003 . . . . . A 48 TYR HD1 . 25609 1 500 . 1 1 48 48 TYR HD2 H 1 6.746 0.003 . . . . . A 48 TYR HD2 . 25609 1 501 . 1 1 48 48 TYR HE1 H 1 6.713 0.000 . . . . . A 48 TYR HE1 . 25609 1 502 . 1 1 48 48 TYR HE2 H 1 6.713 0.000 . . . . . A 48 TYR HE2 . 25609 1 503 . 1 1 48 48 TYR CA C 13 56.650 0.000 . . . . . A 48 TYR CA . 25609 1 504 . 1 1 48 48 TYR CB C 13 40.802 0.019 . . . . . A 48 TYR CB . 25609 1 505 . 1 1 48 48 TYR CD1 C 13 132.348 0.000 . . . . . A 48 TYR CD1 . 25609 1 506 . 1 1 48 48 TYR CD2 C 13 132.348 0.000 . . . . . A 48 TYR CD2 . 25609 1 507 . 1 1 48 48 TYR CE1 C 13 118.653 0.000 . . . . . A 48 TYR CE1 . 25609 1 508 . 1 1 48 48 TYR CE2 C 13 118.653 0.000 . . . . . A 48 TYR CE2 . 25609 1 509 . 1 1 48 48 TYR N N 15 117.509 0.000 . . . . . A 48 TYR N . 25609 1 510 . 1 1 49 49 PHE H H 1 9.213 0.002 . . . . . A 49 PHE H . 25609 1 511 . 1 1 49 49 PHE HA H 1 4.938 0.004 . . . . . A 49 PHE HA . 25609 1 512 . 1 1 49 49 PHE HB2 H 1 3.287 0.001 . . . . . A 49 PHE HB2 . 25609 1 513 . 1 1 49 49 PHE HB3 H 1 2.691 0.003 . . . . . A 49 PHE HB3 . 25609 1 514 . 1 1 49 49 PHE HD1 H 1 7.216 0.001 . . . . . A 49 PHE HD1 . 25609 1 515 . 1 1 49 49 PHE HD2 H 1 7.216 0.001 . . . . . A 49 PHE HD2 . 25609 1 516 . 1 1 49 49 PHE HE1 H 1 7.425 0.010 . . . . . A 49 PHE HE1 . 25609 1 517 . 1 1 49 49 PHE HE2 H 1 7.425 0.010 . . . . . A 49 PHE HE2 . 25609 1 518 . 1 1 49 49 PHE CA C 13 55.712 0.000 . . . . . A 49 PHE CA . 25609 1 519 . 1 1 49 49 PHE CD1 C 13 131.871 0.000 . . . . . A 49 PHE CD1 . 25609 1 520 . 1 1 49 49 PHE CD2 C 13 131.871 0.000 . . . . . A 49 PHE CD2 . 25609 1 521 . 1 1 49 49 PHE CE1 C 13 131.755 0.000 . . . . . A 49 PHE CE1 . 25609 1 522 . 1 1 49 49 PHE CE2 C 13 131.755 0.000 . . . . . A 49 PHE CE2 . 25609 1 523 . 1 1 49 49 PHE N N 15 121.950 0.000 . . . . . A 49 PHE N . 25609 1 524 . 1 1 50 50 PRO HA H 1 4.870 0.007 . . . . . A 50 PRO HA . 25609 1 525 . 1 1 50 50 PRO HB2 H 1 2.376 0.006 . . . . . A 50 PRO HB2 . 25609 1 526 . 1 1 50 50 PRO HB3 H 1 2.109 0.003 . . . . . A 50 PRO HB3 . 25609 1 527 . 1 1 50 50 PRO HG2 H 1 1.944 0.006 . . . . . A 50 PRO HG2 . 25609 1 528 . 1 1 50 50 PRO HG3 H 1 2.376 0.003 . . . . . A 50 PRO HG3 . 25609 1 529 . 1 1 50 50 PRO HD2 H 1 3.804 0.007 . . . . . A 50 PRO HD2 . 25609 1 530 . 1 1 50 50 PRO HD3 H 1 4.110 0.005 . . . . . A 50 PRO HD3 . 25609 1 531 . 1 1 50 50 PRO CA C 13 63.696 0.000 . . . . . A 50 PRO CA . 25609 1 532 . 1 1 50 50 PRO CB C 13 31.919 0.049 . . . . . A 50 PRO CB . 25609 1 533 . 1 1 50 50 PRO CG C 13 28.048 0.008 . . . . . A 50 PRO CG . 25609 1 534 . 1 1 50 50 PRO CD C 13 51.025 0.057 . . . . . A 50 PRO CD . 25609 1 535 . 1 1 51 51 CYS H H 1 8.354 0.001 . . . . . A 51 CYS H . 25609 1 536 . 1 1 51 51 CYS HA H 1 4.548 0.003 . . . . . A 51 CYS HA . 25609 1 537 . 1 1 51 51 CYS HB2 H 1 3.377 0.006 . . . . . A 51 CYS HB2 . 25609 1 538 . 1 1 51 51 CYS HB3 H 1 3.197 0.004 . . . . . A 51 CYS HB3 . 25609 1 539 . 1 1 51 51 CYS CA C 13 56.585 0.000 . . . . . A 51 CYS CA . 25609 1 540 . 1 1 51 51 CYS N N 15 126.457 0.000 . . . . . A 51 CYS N . 25609 1 stop_ save_