data_34612 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34612 _Entry.Title ; PAF-D19S in 50 v/v % DMSO-water solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-03-18 _Entry.Accession_date 2021-03-18 _Entry.Last_release_date 2021-04-14 _Entry.Original_release_date 2021-04-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 A. Czajlik A. . . . 34612 2 G. Batta G. . . . 34612 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34612 'DISULPHIDE PROTEIN' . 34612 'PAF D19S MUTANT' . 34612 'SOLUTION STRUCTURE' . 34612 'STRUCTURE FROM CYANA 2.1' . 34612 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34612 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 60 34612 '1H chemical shifts' 310 34612 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 . . 2023-02-10 2021-03-18 update BMRB 'update entry citation' 34612 1 . . 2022-03-24 2021-03-18 original author 'original release' 34612 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7NXI 'BMRB Entry Tracking System' 34612 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34612 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36674720 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; DMSO-Induced Unfolding of the Antifungal Disulfide Protein PAF and Its Inactive Variant: A Combined NMR and DSC Study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 24 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _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 1208 _Citation.Page_last 1208 _Citation.Year 2023 _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 Andras Czajlik A. . . . 34612 1 2 Agnes Batta A. . . . 34612 1 3 Kinga Kerner K. . . . 34612 1 4 Adam Fizil A. . . . 34612 1 5 Dorottya Hajdu D. . . . 34612 1 6 Maria Raics M. . . . 34612 1 7 Katalin Kover K. E. . . 34612 1 8 Gyula Batta G. . . . 34612 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34612 _Assembly.ID 1 _Assembly.Name 'Pc24g00380 protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34612 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 7 7 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 34612 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 34612 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . . . 34612 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34612 _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 ; AKYTGKCTKSKNECKYKNSA GKDTFIKCPKFDNKKCTKDN NKCTVDTYNNAVDCD ; _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 55 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation D19S _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6235.089 _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 . ALA . 34612 1 2 . LYS . 34612 1 3 . TYR . 34612 1 4 . THR . 34612 1 5 . GLY . 34612 1 6 . LYS . 34612 1 7 . CYS . 34612 1 8 . THR . 34612 1 9 . LYS . 34612 1 10 . SER . 34612 1 11 . LYS . 34612 1 12 . ASN . 34612 1 13 . GLU . 34612 1 14 . CYS . 34612 1 15 . LYS . 34612 1 16 . TYR . 34612 1 17 . LYS . 34612 1 18 . ASN . 34612 1 19 . SER . 34612 1 20 . ALA . 34612 1 21 . GLY . 34612 1 22 . LYS . 34612 1 23 . ASP . 34612 1 24 . THR . 34612 1 25 . PHE . 34612 1 26 . ILE . 34612 1 27 . LYS . 34612 1 28 . CYS . 34612 1 29 . PRO . 34612 1 30 . LYS . 34612 1 31 . PHE . 34612 1 32 . ASP . 34612 1 33 . ASN . 34612 1 34 . LYS . 34612 1 35 . LYS . 34612 1 36 . CYS . 34612 1 37 . THR . 34612 1 38 . LYS . 34612 1 39 . ASP . 34612 1 40 . ASN . 34612 1 41 . ASN . 34612 1 42 . LYS . 34612 1 43 . CYS . 34612 1 44 . THR . 34612 1 45 . VAL . 34612 1 46 . ASP . 34612 1 47 . THR . 34612 1 48 . TYR . 34612 1 49 . ASN . 34612 1 50 . ASN . 34612 1 51 . ALA . 34612 1 52 . VAL . 34612 1 53 . ASP . 34612 1 54 . CYS . 34612 1 55 . ASP . 34612 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 . ALA 1 1 34612 1 . LYS 2 2 34612 1 . TYR 3 3 34612 1 . THR 4 4 34612 1 . GLY 5 5 34612 1 . LYS 6 6 34612 1 . CYS 7 7 34612 1 . THR 8 8 34612 1 . LYS 9 9 34612 1 . SER 10 10 34612 1 . LYS 11 11 34612 1 . ASN 12 12 34612 1 . GLU 13 13 34612 1 . CYS 14 14 34612 1 . LYS 15 15 34612 1 . TYR 16 16 34612 1 . LYS 17 17 34612 1 . ASN 18 18 34612 1 . SER 19 19 34612 1 . ALA 20 20 34612 1 . GLY 21 21 34612 1 . LYS 22 22 34612 1 . ASP 23 23 34612 1 . THR 24 24 34612 1 . PHE 25 25 34612 1 . ILE 26 26 34612 1 . LYS 27 27 34612 1 . CYS 28 28 34612 1 . PRO 29 29 34612 1 . LYS 30 30 34612 1 . PHE 31 31 34612 1 . ASP 32 32 34612 1 . ASN 33 33 34612 1 . LYS 34 34 34612 1 . LYS 35 35 34612 1 . CYS 36 36 34612 1 . THR 37 37 34612 1 . LYS 38 38 34612 1 . ASP 39 39 34612 1 . ASN 40 40 34612 1 . ASN 41 41 34612 1 . LYS 42 42 34612 1 . CYS 43 43 34612 1 . THR 44 44 34612 1 . VAL 45 45 34612 1 . ASP 46 46 34612 1 . THR 47 47 34612 1 . TYR 48 48 34612 1 . ASN 49 49 34612 1 . ASN 50 50 34612 1 . ALA 51 51 34612 1 . VAL 52 52 34612 1 . ASP 53 53 34612 1 . CYS 54 54 34612 1 . ASP 55 55 34612 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 34612 _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 . 500485 organism . 'Penicillium rubens (strain ATCC 28089 / DSM 1075 / NRRL 1951 / Wisconsin 54-1255)' 'Penicillium chrysogenum' . . Eukaryota Fungi Penicillium chrysogenum . . . . . . . 10002 . . . 'Pc24g00380, PCH_Pc24g00380' . 34612 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 34612 _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' 'Penicillium rubens Wisconsin 54-1255' . . 500485 . . PAF_D19S . . plasmid . . pSK275pafD19S . . . 34612 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34612 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '20 mM [U-100% 2H] acetic acid, 50 % v/v H2O, 50 % v/v [U-100% 2H] DMSO, 1.7 mM [U-100% 15N] PAF D19S, 50% H2O/50% DMSO' _Sample.Aggregate_sample_number . _Sample.Solvent_system '50% H2O/50% DMSO' _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 'acetic acid' '[U-100% 2H]' . . . . . . 20 . . mM . . . . 34612 1 2 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 34612 1 3 DMSO '[U-100% 2H]' . . . . . . 50 . . '% v/v' . . . . 34612 1 4 'PAF D19S' '[U-100% 15N]' . . 1 $entity_1 . . 1.7 . . mM . . . . 34612 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 34612 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.007 0.0007 M 34612 1 pH 4.5 0.05 pH 34612 1 pressure 1 0.01 atm 34612 1 temperature 298 1 K 34612 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34612 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34612 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34612 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34612 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34612 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34612 2 'peak picking' . 34612 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34612 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version 2.1 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34612 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34612 3 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 34612 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700.13 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 34612 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 700.13 . . . 34612 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 34612 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 1 4 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 1 5 '3D HNHB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34612 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 34612 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34612 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34612 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 34612 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' . . . 34612 1 2 '2D 1H-1H NOESY' . . . 34612 1 3 '2D 1H-1H TOCSY' . . . 34612 1 4 '3D HNHA' . . . 34612 1 5 '3D HNHB' . . . 34612 1 6 '3D 1H-15N TOCSY' . . . 34612 1 7 '3D 1H-15N NOESY' . . . 34612 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 ALA HA H 1 3.861 0.020 . 1 . . 1297 . A 1 ALA HA . 34612 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.255 0.020 . 1 . . 1298 . A 1 ALA HB1 . 34612 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.255 0.020 . 1 . . 1298 . A 1 ALA HB2 . 34612 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.255 0.020 . 1 . . 1298 . A 1 ALA HB3 . 34612 1 5 . 1 . 1 2 2 LYS H H 1 8.406 0.020 . 1 . . 984 . A 2 LYS H . 34612 1 6 . 1 . 1 2 2 LYS HA H 1 5.275 0.020 . 1 . . 1294 . A 2 LYS HA . 34612 1 7 . 1 . 1 2 2 LYS HB2 H 1 1.493 0.020 . 1 . . 1302 . A 2 LYS HB2 . 34612 1 8 . 1 . 1 2 2 LYS HG2 H 1 1.165 0.020 . 2 . . 1303 . A 2 LYS HG2 . 34612 1 9 . 1 . 1 2 2 LYS HG3 H 1 1.288 0.020 . 2 . . 1447 . A 2 LYS HG3 . 34612 1 10 . 1 . 1 2 2 LYS N N 15 120.143 0.100 . 1 . . 983 . A 2 LYS N . 34612 1 11 . 1 . 1 3 3 TYR H H 1 8.840 0.020 . 1 . . 947 . A 3 TYR H . 34612 1 12 . 1 . 1 3 3 TYR HA H 1 4.821 0.020 . 1 . . 1293 . A 3 TYR HA . 34612 1 13 . 1 . 1 3 3 TYR HB2 H 1 2.893 0.020 . 2 . . 1288 . A 3 TYR HB2 . 34612 1 14 . 1 . 1 3 3 TYR HB3 H 1 2.046 0.020 . 2 . . 1289 . A 3 TYR HB3 . 34612 1 15 . 1 . 1 3 3 TYR HD1 H 1 6.991 0.020 . 1 . . 1419 . A 3 TYR HD1 . 34612 1 16 . 1 . 1 3 3 TYR HD2 H 1 6.991 0.020 . 1 . . 1419 . A 3 TYR HD2 . 34612 1 17 . 1 . 1 3 3 TYR HE1 H 1 6.712 0.020 . 1 . . 1418 . A 3 TYR HE1 . 34612 1 18 . 1 . 1 3 3 TYR HE2 H 1 6.712 0.020 . 1 . . 1418 . A 3 TYR HE2 . 34612 1 19 . 1 . 1 3 3 TYR N N 15 121.502 0.100 . 1 . . 946 . A 3 TYR N . 34612 1 20 . 1 . 1 4 4 THR H H 1 8.798 0.020 . 1 . . 988 . A 4 THR H . 34612 1 21 . 1 . 1 4 4 THR HA H 1 5.083 0.020 . 1 . . 1283 . A 4 THR HA . 34612 1 22 . 1 . 1 4 4 THR HB H 1 4.029 0.020 . 1 . . 1284 . A 4 THR HB . 34612 1 23 . 1 . 1 4 4 THR HG21 H 1 1.291 0.020 . 1 . . 1287 . A 4 THR HG21 . 34612 1 24 . 1 . 1 4 4 THR HG22 H 1 1.291 0.020 . 1 . . 1287 . A 4 THR HG22 . 34612 1 25 . 1 . 1 4 4 THR HG23 H 1 1.291 0.020 . 1 . . 1287 . A 4 THR HG23 . 34612 1 26 . 1 . 1 4 4 THR N N 15 116.697 0.100 . 1 . . 987 . A 4 THR N . 34612 1 27 . 1 . 1 5 5 GLY H H 1 9.022 0.020 . 1 . . 1060 . A 5 GLY H . 34612 1 28 . 1 . 1 5 5 GLY HA2 H 1 4.586 0.020 . 2 . . 1277 . A 5 GLY HA2 . 34612 1 29 . 1 . 1 5 5 GLY HA3 H 1 4.034 0.020 . 2 . . 1278 . A 5 GLY HA3 . 34612 1 30 . 1 . 1 5 5 GLY N N 15 114.398 0.100 . 1 . . 1059 . A 5 GLY N . 34612 1 31 . 1 . 1 6 6 LYS H H 1 8.581 0.020 . 1 . . 1008 . A 6 LYS H . 34612 1 32 . 1 . 1 6 6 LYS HA H 1 5.364 0.020 . 1 . . 1305 . A 6 LYS HA . 34612 1 33 . 1 . 1 6 6 LYS HB2 H 1 1.611 0.020 . 1 . . 1308 . A 6 LYS HB2 . 34612 1 34 . 1 . 1 6 6 LYS HG2 H 1 1.340 0.020 . 2 . . 1309 . A 6 LYS HG2 . 34612 1 35 . 1 . 1 6 6 LYS HG3 H 1 1.377 0.020 . 2 . . 1448 . A 6 LYS HG3 . 34612 1 36 . 1 . 1 6 6 LYS N N 15 119.862 0.100 . 1 . . 1007 . A 6 LYS N . 34612 1 37 . 1 . 1 7 7 CYS H H 1 9.629 0.020 . 1 . . 982 . A 7 CYS H . 34612 1 38 . 1 . 1 7 7 CYS HA H 1 6.279 0.020 . 1 . . 1276 . A 7 CYS HA . 34612 1 39 . 1 . 1 7 7 CYS HB2 H 1 2.916 0.020 . 2 . . 1271 . A 7 CYS HB2 . 34612 1 40 . 1 . 1 7 7 CYS HB3 H 1 3.422 0.020 . 2 . . 1272 . A 7 CYS HB3 . 34612 1 41 . 1 . 1 7 7 CYS N N 15 121.209 0.100 . 1 . . 981 . A 7 CYS N . 34612 1 42 . 1 . 1 8 8 THR H H 1 8.864 0.020 . 1 . . 1039 . A 8 THR H . 34612 1 43 . 1 . 1 8 8 THR HA H 1 4.792 0.020 . 1 . . 1266 . A 8 THR HA . 34612 1 44 . 1 . 1 8 8 THR HB H 1 4.046 0.020 . 1 . . 1267 . A 8 THR HB . 34612 1 45 . 1 . 1 8 8 THR HG21 H 1 1.274 0.020 . 1 . . 1270 . A 8 THR HG21 . 34612 1 46 . 1 . 1 8 8 THR HG22 H 1 1.274 0.020 . 1 . . 1270 . A 8 THR HG22 . 34612 1 47 . 1 . 1 8 8 THR HG23 H 1 1.274 0.020 . 1 . . 1270 . A 8 THR HG23 . 34612 1 48 . 1 . 1 8 8 THR N N 15 114.897 0.100 . 1 . . 1038 . A 8 THR N . 34612 1 49 . 1 . 1 9 9 LYS H H 1 9.110 0.020 . 1 . . 972 . A 9 LYS H . 34612 1 50 . 1 . 1 9 9 LYS HA H 1 3.559 0.020 . 1 . . 1311 . A 9 LYS HA . 34612 1 51 . 1 . 1 9 9 LYS HB2 H 1 1.714 0.020 . 2 . . 1313 . A 9 LYS HB2 . 34612 1 52 . 1 . 1 9 9 LYS HB3 H 1 1.304 0.020 . 2 . . 1453 . A 9 LYS HB3 . 34612 1 53 . 1 . 1 9 9 LYS HG2 H 1 1.111 0.020 . 2 . . 1451 . A 9 LYS HG2 . 34612 1 54 . 1 . 1 9 9 LYS HG3 H 1 1.261 0.020 . 2 . . 1452 . A 9 LYS HG3 . 34612 1 55 . 1 . 1 9 9 LYS HD2 H 1 1.498 0.020 . 1 . . 1314 . A 9 LYS HD2 . 34612 1 56 . 1 . 1 9 9 LYS N N 15 129.453 0.100 . 1 . . 971 . A 9 LYS N . 34612 1 57 . 1 . 1 10 10 SER H H 1 9.339 0.020 . 1 . . 1047 . A 10 SER H . 34612 1 58 . 1 . 1 10 10 SER HA H 1 3.970 0.020 . 1 . . 1261 . A 10 SER HA . 34612 1 59 . 1 . 1 10 10 SER HB2 H 1 3.864 0.020 . 2 . . 1262 . A 10 SER HB2 . 34612 1 60 . 1 . 1 10 10 SER HB3 H 1 3.776 0.020 . 2 . . 1263 . A 10 SER HB3 . 34612 1 61 . 1 . 1 10 10 SER N N 15 115.673 0.100 . 1 . . 1046 . A 10 SER N . 34612 1 62 . 1 . 1 11 11 LYS H H 1 6.654 0.020 . 1 . . 1058 . A 11 LYS H . 34612 1 63 . 1 . 1 11 11 LYS HA H 1 4.192 0.020 . 1 . . 1318 . A 11 LYS HA . 34612 1 64 . 1 . 1 11 11 LYS HB2 H 1 1.742 0.020 . 2 . . 1320 . A 11 LYS HB2 . 34612 1 65 . 1 . 1 11 11 LYS HB3 H 1 1.393 0.020 . 2 . . 1321 . A 11 LYS HB3 . 34612 1 66 . 1 . 1 11 11 LYS HG2 H 1 1.273 0.020 . 2 . . 1325 . A 11 LYS HG2 . 34612 1 67 . 1 . 1 11 11 LYS HG3 H 1 1.185 0.020 . 2 . . 1326 . A 11 LYS HG3 . 34612 1 68 . 1 . 1 11 11 LYS N N 15 115.000 0.100 . 1 . . 1057 . A 11 LYS N . 34612 1 69 . 1 . 1 12 12 ASN H H 1 7.734 0.020 . 1 . . 1023 . A 12 ASN H . 34612 1 70 . 1 . 1 12 12 ASN HA H 1 4.537 0.020 . 1 . . 1258 . A 12 ASN HA . 34612 1 71 . 1 . 1 12 12 ASN HB2 H 1 3.227 0.020 . 2 . . 1256 . A 12 ASN HB2 . 34612 1 72 . 1 . 1 12 12 ASN HB3 H 1 2.230 0.020 . 2 . . 1257 . A 12 ASN HB3 . 34612 1 73 . 1 . 1 12 12 ASN HD21 H 1 7.122 0.020 . 1 . . 1020 . A 12 ASN HD21 . 34612 1 74 . 1 . 1 12 12 ASN HD22 H 1 6.210 0.020 . 1 . . 1021 . A 12 ASN HD22 . 34612 1 75 . 1 . 1 12 12 ASN N N 15 120.855 0.100 . 1 . . 1019 . A 12 ASN N . 34612 1 76 . 1 . 1 12 12 ASN ND2 N 15 110.447 0.100 . 1 . . 1022 . A 12 ASN ND2 . 34612 1 77 . 1 . 1 13 13 GLU H H 1 7.319 0.020 . 1 . . 1043 . A 13 GLU H . 34612 1 78 . 1 . 1 13 13 GLU HA H 1 4.918 0.020 . 1 . . 1247 . A 13 GLU HA . 34612 1 79 . 1 . 1 13 13 GLU HB2 H 1 1.685 0.020 . 2 . . 1248 . A 13 GLU HB2 . 34612 1 80 . 1 . 1 13 13 GLU HB3 H 1 1.796 0.020 . 2 . . 1460 . A 13 GLU HB3 . 34612 1 81 . 1 . 1 13 13 GLU HG2 H 1 2.057 0.020 . 2 . . 1249 . A 13 GLU HG2 . 34612 1 82 . 1 . 1 13 13 GLU HG3 H 1 1.931 0.020 . 2 . . 1250 . A 13 GLU HG3 . 34612 1 83 . 1 . 1 13 13 GLU N N 15 114.775 0.100 . 1 . . 1042 . A 13 GLU N . 34612 1 84 . 1 . 1 14 14 CYS H H 1 9.683 0.020 . 1 . . 1010 . A 14 CYS H . 34612 1 85 . 1 . 1 14 14 CYS HA H 1 4.661 0.020 . 1 . . 1244 . A 14 CYS HA . 34612 1 86 . 1 . 1 14 14 CYS HB2 H 1 2.862 0.020 . 2 . . 1242 . A 14 CYS HB2 . 34612 1 87 . 1 . 1 14 14 CYS HB3 H 1 2.619 0.020 . 2 . . 1243 . A 14 CYS HB3 . 34612 1 88 . 1 . 1 14 14 CYS N N 15 123.033 0.100 . 1 . . 1009 . A 14 CYS N . 34612 1 89 . 1 . 1 15 15 LYS H H 1 8.756 0.020 . 1 . . 1029 . A 15 LYS H . 34612 1 90 . 1 . 1 15 15 LYS HA H 1 4.981 0.020 . 1 . . 1330 . A 15 LYS HA . 34612 1 91 . 1 . 1 15 15 LYS HB2 H 1 1.764 0.020 . 2 . . 1333 . A 15 LYS HB2 . 34612 1 92 . 1 . 1 15 15 LYS HB3 H 1 1.510 0.020 . 2 . . 1334 . A 15 LYS HB3 . 34612 1 93 . 1 . 1 15 15 LYS HG2 H 1 0.462 0.020 . 2 . . 1337 . A 15 LYS HG2 . 34612 1 94 . 1 . 1 15 15 LYS HG3 H 1 0.706 0.020 . 2 . . 1338 . A 15 LYS HG3 . 34612 1 95 . 1 . 1 15 15 LYS HD2 H 1 1.473 0.020 . 2 . . 1455 . A 15 LYS HD2 . 34612 1 96 . 1 . 1 15 15 LYS HD3 H 1 1.400 0.020 . 2 . . 1456 . A 15 LYS HD3 . 34612 1 97 . 1 . 1 15 15 LYS HE2 H 1 2.600 0.020 . 1 . . 1457 . A 15 LYS HE2 . 34612 1 98 . 1 . 1 15 15 LYS N N 15 130.592 0.100 . 1 . . 1028 . A 15 LYS N . 34612 1 99 . 1 . 1 16 16 TYR H H 1 8.807 0.020 . 1 . . 967 . A 16 TYR H . 34612 1 100 . 1 . 1 16 16 TYR HA H 1 4.937 0.020 . 1 . . 1234 . A 16 TYR HA . 34612 1 101 . 1 . 1 16 16 TYR HB2 H 1 2.650 0.020 . 2 . . 1233 . A 16 TYR HB2 . 34612 1 102 . 1 . 1 16 16 TYR HB3 H 1 2.413 0.020 . 2 . . 1235 . A 16 TYR HB3 . 34612 1 103 . 1 . 1 16 16 TYR HD1 H 1 6.400 0.020 . 1 . . 1422 . A 16 TYR HD1 . 34612 1 104 . 1 . 1 16 16 TYR HD2 H 1 6.400 0.020 . 1 . . 1422 . A 16 TYR HD2 . 34612 1 105 . 1 . 1 16 16 TYR HE1 H 1 5.922 0.020 . 1 . . 1423 . A 16 TYR HE1 . 34612 1 106 . 1 . 1 16 16 TYR HE2 H 1 5.922 0.020 . 1 . . 1423 . A 16 TYR HE2 . 34612 1 107 . 1 . 1 16 16 TYR N N 15 124.177 0.100 . 1 . . 966 . A 16 TYR N . 34612 1 108 . 1 . 1 17 17 LYS H H 1 8.427 0.020 . 1 . . 976 . A 17 LYS H . 34612 1 109 . 1 . 1 17 17 LYS HA H 1 4.516 0.020 . 1 . . 1340 . A 17 LYS HA . 34612 1 110 . 1 . 1 17 17 LYS HB2 H 1 1.686 0.020 . 2 . . 1343 . A 17 LYS HB2 . 34612 1 111 . 1 . 1 17 17 LYS HB3 H 1 1.403 0.020 . 2 . . 1344 . A 17 LYS HB3 . 34612 1 112 . 1 . 1 17 17 LYS HG2 H 1 1.208 0.020 . 1 . . 1458 . A 17 LYS HG2 . 34612 1 113 . 1 . 1 17 17 LYS N N 15 120.553 0.100 . 1 . . 975 . A 17 LYS N . 34612 1 114 . 1 . 1 18 18 ASN H H 1 7.834 0.020 . 1 . . 1004 . A 18 ASN H . 34612 1 115 . 1 . 1 18 18 ASN HA H 1 4.143 0.020 . 1 . . 1228 . A 18 ASN HA . 34612 1 116 . 1 . 1 18 18 ASN HB2 H 1 3.422 0.020 . 2 . . 1229 . A 18 ASN HB2 . 34612 1 117 . 1 . 1 18 18 ASN HB3 H 1 2.566 0.020 . 2 . . 1230 . A 18 ASN HB3 . 34612 1 118 . 1 . 1 18 18 ASN HD21 H 1 6.972 0.020 . 1 . . 1000 . A 18 ASN HD21 . 34612 1 119 . 1 . 1 18 18 ASN HD22 H 1 7.511 0.020 . 1 . . 1001 . A 18 ASN HD22 . 34612 1 120 . 1 . 1 18 18 ASN N N 15 120.748 0.100 . 1 . . 1002 . A 18 ASN N . 34612 1 121 . 1 . 1 18 18 ASN ND2 N 15 111.951 0.100 . 1 . . 1003 . A 18 ASN ND2 . 34612 1 122 . 1 . 1 19 19 SER H H 1 8.223 0.020 . 1 . . 1018 . A 19 SER H . 34612 1 123 . 1 . 1 19 19 SER HA H 1 4.175 0.020 . 1 . . 1226 . A 19 SER HA . 34612 1 124 . 1 . 1 19 19 SER N N 15 112.577 0.100 . 1 . . 1017 . A 19 SER N . 34612 1 125 . 1 . 1 20 20 ALA H H 1 7.430 0.020 . 1 . . 980 . A 20 ALA H . 34612 1 126 . 1 . 1 20 20 ALA HA H 1 4.442 0.020 . 1 . . 1221 . A 20 ALA HA . 34612 1 127 . 1 . 1 20 20 ALA HB1 H 1 1.375 0.020 . 1 . . 1224 . A 20 ALA HB1 . 34612 1 128 . 1 . 1 20 20 ALA HB2 H 1 1.375 0.020 . 1 . . 1224 . A 20 ALA HB2 . 34612 1 129 . 1 . 1 20 20 ALA HB3 H 1 1.375 0.020 . 1 . . 1224 . A 20 ALA HB3 . 34612 1 130 . 1 . 1 20 20 ALA N N 15 121.641 0.100 . 1 . . 979 . A 20 ALA N . 34612 1 131 . 1 . 1 21 21 GLY H H 1 8.265 0.020 . 1 . . 1049 . A 21 GLY H . 34612 1 132 . 1 . 1 21 21 GLY HA2 H 1 4.066 0.020 . 2 . . 1219 . A 21 GLY HA2 . 34612 1 133 . 1 . 1 21 21 GLY HA3 H 1 3.457 0.020 . 2 . . 1220 . A 21 GLY HA3 . 34612 1 134 . 1 . 1 21 21 GLY N N 15 106.271 0.100 . 1 . . 1048 . A 21 GLY N . 34612 1 135 . 1 . 1 22 22 LYS H H 1 7.496 0.020 . 1 . . 1031 . A 22 LYS H . 34612 1 136 . 1 . 1 22 22 LYS HA H 1 4.339 0.020 . 1 . . 1346 . A 22 LYS HA . 34612 1 137 . 1 . 1 22 22 LYS HB2 H 1 1.599 0.020 . 2 . . 1351 . A 22 LYS HB2 . 34612 1 138 . 1 . 1 22 22 LYS HB3 H 1 1.462 0.020 . 2 . . 1353 . A 22 LYS HB3 . 34612 1 139 . 1 . 1 22 22 LYS HG2 H 1 1.291 0.020 . 2 . . 1354 . A 22 LYS HG2 . 34612 1 140 . 1 . 1 22 22 LYS HG3 H 1 1.197 0.020 . 2 . . 1355 . A 22 LYS HG3 . 34612 1 141 . 1 . 1 22 22 LYS N N 15 119.267 0.100 . 1 . . 1030 . A 22 LYS N . 34612 1 142 . 1 . 1 23 23 ASP H H 1 8.627 0.020 . 1 . . 945 . A 23 ASP H . 34612 1 143 . 1 . 1 23 23 ASP HA H 1 4.340 0.020 . 1 . . 1216 . A 23 ASP HA . 34612 1 144 . 1 . 1 23 23 ASP HB2 H 1 2.382 0.020 . 2 . . 1211 . A 23 ASP HB2 . 34612 1 145 . 1 . 1 23 23 ASP HB3 H 1 1.960 0.020 . 2 . . 1212 . A 23 ASP HB3 . 34612 1 146 . 1 . 1 23 23 ASP N N 15 126.540 0.100 . 1 . . 944 . A 23 ASP N . 34612 1 147 . 1 . 1 24 24 THR H H 1 8.687 0.020 . 1 . . 1027 . A 24 THR H . 34612 1 148 . 1 . 1 24 24 THR HA H 1 4.110 0.020 . 1 . . 1209 . A 24 THR HA . 34612 1 149 . 1 . 1 24 24 THR HB H 1 2.603 0.020 . 1 . . 1208 . A 24 THR HB . 34612 1 150 . 1 . 1 24 24 THR HG21 H 1 0.745 0.020 . 1 . . 1205 . A 24 THR HG21 . 34612 1 151 . 1 . 1 24 24 THR HG22 H 1 0.745 0.020 . 1 . . 1205 . A 24 THR HG22 . 34612 1 152 . 1 . 1 24 24 THR HG23 H 1 0.745 0.020 . 1 . . 1205 . A 24 THR HG23 . 34612 1 153 . 1 . 1 24 24 THR N N 15 120.697 0.100 . 1 . . 1026 . A 24 THR N . 34612 1 154 . 1 . 1 25 25 PHE H H 1 8.226 0.020 . 1 . . 951 . A 25 PHE H . 34612 1 155 . 1 . 1 25 25 PHE HA H 1 5.486 0.020 . 1 . . 1200 . A 25 PHE HA . 34612 1 156 . 1 . 1 25 25 PHE HB2 H 1 2.764 0.020 . 2 . . 1203 . A 25 PHE HB2 . 34612 1 157 . 1 . 1 25 25 PHE HB3 H 1 2.685 0.020 . 2 . . 1204 . A 25 PHE HB3 . 34612 1 158 . 1 . 1 25 25 PHE HD1 H 1 7.026 0.020 . 1 . . 1411 . A 25 PHE HD1 . 34612 1 159 . 1 . 1 25 25 PHE HD2 H 1 7.026 0.020 . 1 . . 1411 . A 25 PHE HD2 . 34612 1 160 . 1 . 1 25 25 PHE HE1 H 1 7.182 0.020 . 1 . . 1410 . A 25 PHE HE1 . 34612 1 161 . 1 . 1 25 25 PHE HE2 H 1 7.182 0.020 . 1 . . 1410 . A 25 PHE HE2 . 34612 1 162 . 1 . 1 25 25 PHE N N 15 121.342 0.100 . 1 . . 950 . A 25 PHE N . 34612 1 163 . 1 . 1 26 26 ILE H H 1 8.966 0.020 . 1 . . 978 . A 26 ILE H . 34612 1 164 . 1 . 1 26 26 ILE HA H 1 4.608 0.020 . 1 . . 1190 . A 26 ILE HA . 34612 1 165 . 1 . 1 26 26 ILE HB H 1 1.843 0.020 . 1 . . 1193 . A 26 ILE HB . 34612 1 166 . 1 . 1 26 26 ILE HG12 H 1 1.397 0.020 . 1 . . 1194 . A 26 ILE HG12 . 34612 1 167 . 1 . 1 26 26 ILE HG21 H 1 0.846 0.020 . 1 . . 1198 . A 26 ILE HG21 . 34612 1 168 . 1 . 1 26 26 ILE HG22 H 1 0.846 0.020 . 1 . . 1198 . A 26 ILE HG22 . 34612 1 169 . 1 . 1 26 26 ILE HG23 H 1 0.846 0.020 . 1 . . 1198 . A 26 ILE HG23 . 34612 1 170 . 1 . 1 26 26 ILE HD11 H 1 0.830 0.020 . 1 . . 1430 . A 26 ILE HD11 . 34612 1 171 . 1 . 1 26 26 ILE HD12 H 1 0.830 0.020 . 1 . . 1430 . A 26 ILE HD12 . 34612 1 172 . 1 . 1 26 26 ILE HD13 H 1 0.830 0.020 . 1 . . 1430 . A 26 ILE HD13 . 34612 1 173 . 1 . 1 26 26 ILE N N 15 120.344 0.100 . 1 . . 977 . A 26 ILE N . 34612 1 174 . 1 . 1 27 27 LYS H H 1 8.528 0.020 . 1 . . 970 . A 27 LYS H . 34612 1 175 . 1 . 1 27 27 LYS HA H 1 4.243 0.020 . 1 . . 1358 . A 27 LYS HA . 34612 1 176 . 1 . 1 27 27 LYS HB2 H 1 2.007 0.020 . 2 . . 1359 . A 27 LYS HB2 . 34612 1 177 . 1 . 1 27 27 LYS HB3 H 1 1.767 0.020 . 2 . . 1442 . A 27 LYS HB3 . 34612 1 178 . 1 . 1 27 27 LYS HG2 H 1 1.637 0.020 . 1 . . 1444 . A 27 LYS HG2 . 34612 1 179 . 1 . 1 27 27 LYS HD2 H 1 1.723 0.020 . 1 . . 1443 . A 27 LYS HD2 . 34612 1 180 . 1 . 1 27 27 LYS HE2 H 1 3.050 0.020 . 1 . . 1446 . A 27 LYS HE2 . 34612 1 181 . 1 . 1 27 27 LYS N N 15 126.697 0.100 . 1 . . 969 . A 27 LYS N . 34612 1 182 . 1 . 1 28 28 CYS H H 1 8.288 0.020 . 1 . . 1014 . A 28 CYS H . 34612 1 183 . 1 . 1 28 28 CYS HA H 1 4.554 0.020 . 1 . . 1189 . A 28 CYS HA . 34612 1 184 . 1 . 1 28 28 CYS HB2 H 1 3.153 0.020 . 2 . . 1187 . A 28 CYS HB2 . 34612 1 185 . 1 . 1 28 28 CYS HB3 H 1 2.777 0.020 . 2 . . 1188 . A 28 CYS HB3 . 34612 1 186 . 1 . 1 28 28 CYS N N 15 117.855 0.100 . 1 . . 1013 . A 28 CYS N . 34612 1 187 . 1 . 1 29 29 PRO HA H 1 4.361 0.020 . 1 . . 1363 . A 29 PRO HA . 34612 1 188 . 1 . 1 29 29 PRO HB2 H 1 2.439 0.020 . 2 . . 1367 . A 29 PRO HB2 . 34612 1 189 . 1 . 1 29 29 PRO HB3 H 1 1.646 0.020 . 2 . . 1368 . A 29 PRO HB3 . 34612 1 190 . 1 . 1 29 29 PRO HG2 H 1 2.238 0.020 . 2 . . 1371 . A 29 PRO HG2 . 34612 1 191 . 1 . 1 29 29 PRO HG3 H 1 2.164 0.020 . 2 . . 1372 . A 29 PRO HG3 . 34612 1 192 . 1 . 1 29 29 PRO HD2 H 1 3.736 0.020 . 2 . . 1438 . A 29 PRO HD2 . 34612 1 193 . 1 . 1 29 29 PRO HD3 H 1 3.638 0.020 . 2 . . 1439 . A 29 PRO HD3 . 34612 1 194 . 1 . 1 30 30 LYS H H 1 8.240 0.020 . 1 . . 992 . A 30 LYS H . 34612 1 195 . 1 . 1 30 30 LYS HA H 1 4.028 0.020 . 1 . . 1362 . A 30 LYS HA . 34612 1 196 . 1 . 1 30 30 LYS HB2 H 1 1.608 0.020 . 2 . . 1375 . A 30 LYS HB2 . 34612 1 197 . 1 . 1 30 30 LYS HB3 H 1 1.419 0.020 . 2 . . 1376 . A 30 LYS HB3 . 34612 1 198 . 1 . 1 30 30 LYS HG2 H 1 1.080 0.020 . 1 . . 1373 . A 30 LYS HG2 . 34612 1 199 . 1 . 1 30 30 LYS HD2 H 1 1.504 0.020 . 1 . . 1437 . A 30 LYS HD2 . 34612 1 200 . 1 . 1 30 30 LYS HE2 H 1 2.812 0.020 . 1 . . 1436 . A 30 LYS HE2 . 34612 1 201 . 1 . 1 30 30 LYS N N 15 117.257 0.100 . 1 . . 991 . A 30 LYS N . 34612 1 202 . 1 . 1 31 31 PHE H H 1 6.693 0.020 . 1 . . 963 . A 31 PHE H . 34612 1 203 . 1 . 1 31 31 PHE HA H 1 4.556 0.020 . 1 . . 1182 . A 31 PHE HA . 34612 1 204 . 1 . 1 31 31 PHE HB2 H 1 3.411 0.020 . 2 . . 1180 . A 31 PHE HB2 . 34612 1 205 . 1 . 1 31 31 PHE HB3 H 1 2.623 0.020 . 2 . . 1181 . A 31 PHE HB3 . 34612 1 206 . 1 . 1 31 31 PHE HD1 H 1 7.275 0.020 . 1 . . 1416 . A 31 PHE HD1 . 34612 1 207 . 1 . 1 31 31 PHE HD2 H 1 7.275 0.020 . 1 . . 1416 . A 31 PHE HD2 . 34612 1 208 . 1 . 1 31 31 PHE HE1 H 1 7.445 0.020 . 1 . . 1415 . A 31 PHE HE1 . 34612 1 209 . 1 . 1 31 31 PHE HE2 H 1 7.445 0.020 . 1 . . 1415 . A 31 PHE HE2 . 34612 1 210 . 1 . 1 31 31 PHE N N 15 116.035 0.100 . 1 . . 962 . A 31 PHE N . 34612 1 211 . 1 . 1 32 32 ASP H H 1 8.883 0.020 . 1 . . 938 . A 32 ASP H . 34612 1 212 . 1 . 1 32 32 ASP HA H 1 4.191 0.020 . 1 . . 1175 . A 32 ASP HA . 34612 1 213 . 1 . 1 32 32 ASP HB2 H 1 2.538 0.020 . 1 . . 1176 . A 32 ASP HB2 . 34612 1 214 . 1 . 1 32 32 ASP N N 15 121.949 0.100 . 1 . . 937 . A 32 ASP N . 34612 1 215 . 1 . 1 33 33 ASN H H 1 8.486 0.020 . 1 . . 943 . A 33 ASN H . 34612 1 216 . 1 . 1 33 33 ASN HA H 1 4.555 0.020 . 1 . . 1172 . A 33 ASN HA . 34612 1 217 . 1 . 1 33 33 ASN HB2 H 1 2.978 0.020 . 2 . . 1168 . A 33 ASN HB2 . 34612 1 218 . 1 . 1 33 33 ASN HB3 H 1 2.783 0.020 . 2 . . 1169 . A 33 ASN HB3 . 34612 1 219 . 1 . 1 33 33 ASN HD21 H 1 7.616 0.020 . 1 . . 939 . A 33 ASN HD21 . 34612 1 220 . 1 . 1 33 33 ASN HD22 H 1 6.917 0.020 . 1 . . 940 . A 33 ASN HD22 . 34612 1 221 . 1 . 1 33 33 ASN N N 15 112.686 0.100 . 1 . . 941 . A 33 ASN N . 34612 1 222 . 1 . 1 33 33 ASN ND2 N 15 111.987 0.100 . 1 . . 942 . A 33 ASN ND2 . 34612 1 223 . 1 . 1 34 34 LYS H H 1 7.597 0.020 . 1 . . 1045 . A 34 LYS H . 34612 1 224 . 1 . 1 34 34 LYS HA H 1 4.817 0.020 . 1 . . 1380 . A 34 LYS HA . 34612 1 225 . 1 . 1 34 34 LYS HB2 H 1 2.225 0.020 . 2 . . 1382 . A 34 LYS HB2 . 34612 1 226 . 1 . 1 34 34 LYS HB3 H 1 1.538 0.020 . 2 . . 1384 . A 34 LYS HB3 . 34612 1 227 . 1 . 1 34 34 LYS HG2 H 1 1.455 0.020 . 1 . . 1385 . A 34 LYS HG2 . 34612 1 228 . 1 . 1 34 34 LYS N N 15 117.370 0.100 . 1 . . 1044 . A 34 LYS N . 34612 1 229 . 1 . 1 35 35 LYS H H 1 7.003 0.020 . 1 . . 965 . A 35 LYS H . 34612 1 230 . 1 . 1 35 35 LYS HA H 1 4.551 0.020 . 1 . . 1386 . A 35 LYS HA . 34612 1 231 . 1 . 1 35 35 LYS HB2 H 1 1.712 0.020 . 1 . . 1393 . A 35 LYS HB2 . 34612 1 232 . 1 . 1 35 35 LYS HG2 H 1 0.863 0.020 . 2 . . 1392 . A 35 LYS HG2 . 34612 1 233 . 1 . 1 35 35 LYS HG3 H 1 1.254 0.020 . 2 . . 1394 . A 35 LYS HG3 . 34612 1 234 . 1 . 1 35 35 LYS HD2 H 1 1.459 0.020 . 1 . . 1395 . A 35 LYS HD2 . 34612 1 235 . 1 . 1 35 35 LYS HE2 H 1 2.802 0.020 . 1 . . 1396 . A 35 LYS HE2 . 34612 1 236 . 1 . 1 35 35 LYS N N 15 116.819 0.100 . 1 . . 964 . A 35 LYS N . 34612 1 237 . 1 . 1 36 36 CYS H H 1 8.569 0.020 . 1 . . 1035 . A 36 CYS H . 34612 1 238 . 1 . 1 36 36 CYS HA H 1 4.811 0.020 . 1 . . 1162 . A 36 CYS HA . 34612 1 239 . 1 . 1 36 36 CYS HB2 H 1 3.225 0.020 . 2 . . 1166 . A 36 CYS HB2 . 34612 1 240 . 1 . 1 36 36 CYS HB3 H 1 3.008 0.020 . 2 . . 1167 . A 36 CYS HB3 . 34612 1 241 . 1 . 1 36 36 CYS N N 15 117.262 0.100 . 1 . . 1034 . A 36 CYS N . 34612 1 242 . 1 . 1 37 37 THR H H 1 9.999 0.020 . 1 . . 986 . A 37 THR H . 34612 1 243 . 1 . 1 37 37 THR HA H 1 4.196 0.020 . 1 . . 1161 . A 37 THR HA . 34612 1 244 . 1 . 1 37 37 THR HG21 H 1 1.186 0.020 . 1 . . 1158 . A 37 THR HG21 . 34612 1 245 . 1 . 1 37 37 THR HG22 H 1 1.186 0.020 . 1 . . 1158 . A 37 THR HG22 . 34612 1 246 . 1 . 1 37 37 THR HG23 H 1 1.186 0.020 . 1 . . 1158 . A 37 THR HG23 . 34612 1 247 . 1 . 1 37 37 THR N N 15 121.583 0.100 . 1 . . 985 . A 37 THR N . 34612 1 248 . 1 . 1 38 38 LYS H H 1 7.279 0.020 . 1 . . 1033 . A 38 LYS H . 34612 1 249 . 1 . 1 38 38 LYS HA H 1 4.185 0.020 . 1 . . 1397 . A 38 LYS HA . 34612 1 250 . 1 . 1 38 38 LYS HB2 H 1 1.702 0.020 . 2 . . 1401 . A 38 LYS HB2 . 34612 1 251 . 1 . 1 38 38 LYS HB3 H 1 1.580 0.020 . 2 . . 1402 . A 38 LYS HB3 . 34612 1 252 . 1 . 1 38 38 LYS HG2 H 1 1.393 0.020 . 1 . . 1404 . A 38 LYS HG2 . 34612 1 253 . 1 . 1 38 38 LYS N N 15 121.276 0.100 . 1 . . 1032 . A 38 LYS N . 34612 1 254 . 1 . 1 39 39 ASP H H 1 8.815 0.020 . 1 . . 1041 . A 39 ASP H . 34612 1 255 . 1 . 1 39 39 ASP HA H 1 4.585 0.020 . 1 . . 1154 . A 39 ASP HA . 34612 1 256 . 1 . 1 39 39 ASP HB2 H 1 2.522 0.020 . 2 . . 1156 . A 39 ASP HB2 . 34612 1 257 . 1 . 1 39 39 ASP HB3 H 1 2.455 0.020 . 2 . . 1157 . A 39 ASP HB3 . 34612 1 258 . 1 . 1 39 39 ASP N N 15 124.871 0.100 . 1 . . 1040 . A 39 ASP N . 34612 1 259 . 1 . 1 40 40 ASN H H 1 9.399 0.020 . 1 . . 956 . A 40 ASN H . 34612 1 260 . 1 . 1 40 40 ASN HA H 1 4.218 0.020 . 1 . . 1148 . A 40 ASN HA . 34612 1 261 . 1 . 1 40 40 ASN HB2 H 1 3.207 0.020 . 2 . . 1149 . A 40 ASN HB2 . 34612 1 262 . 1 . 1 40 40 ASN HB3 H 1 3.018 0.020 . 2 . . 1150 . A 40 ASN HB3 . 34612 1 263 . 1 . 1 40 40 ASN HD21 H 1 7.527 0.020 . 1 . . 953 . A 40 ASN HD21 . 34612 1 264 . 1 . 1 40 40 ASN HD22 H 1 7.001 0.020 . 1 . . 954 . A 40 ASN HD22 . 34612 1 265 . 1 . 1 40 40 ASN N N 15 112.529 0.100 . 1 . . 952 . A 40 ASN N . 34612 1 266 . 1 . 1 40 40 ASN ND2 N 15 113.129 0.100 . 1 . . 955 . A 40 ASN ND2 . 34612 1 267 . 1 . 1 41 41 ASN H H 1 7.714 0.020 . 1 . . 961 . A 41 ASN H . 34612 1 268 . 1 . 1 41 41 ASN HA H 1 4.696 0.020 . 1 . . 1145 . A 41 ASN HA . 34612 1 269 . 1 . 1 41 41 ASN HB2 H 1 3.340 0.020 . 2 . . 1143 . A 41 ASN HB2 . 34612 1 270 . 1 . 1 41 41 ASN HB3 H 1 2.949 0.020 . 2 . . 1144 . A 41 ASN HB3 . 34612 1 271 . 1 . 1 41 41 ASN HD21 H 1 6.210 0.020 . 1 . . 957 . A 41 ASN HD21 . 34612 1 272 . 1 . 1 41 41 ASN HD22 H 1 7.794 0.020 . 1 . . 958 . A 41 ASN HD22 . 34612 1 273 . 1 . 1 41 41 ASN N N 15 119.227 0.100 . 1 . . 959 . A 41 ASN N . 34612 1 274 . 1 . 1 41 41 ASN ND2 N 15 110.427 0.100 . 1 . . 960 . A 41 ASN ND2 . 34612 1 275 . 1 . 1 42 42 LYS H H 1 8.644 0.020 . 1 . . 994 . A 42 LYS H . 34612 1 276 . 1 . 1 42 42 LYS HA H 1 4.496 0.020 . 1 . . 1406 . A 42 LYS HA . 34612 1 277 . 1 . 1 42 42 LYS HB2 H 1 1.751 0.020 . 1 . . 1408 . A 42 LYS HB2 . 34612 1 278 . 1 . 1 42 42 LYS HG2 H 1 1.280 0.020 . 1 . . 1434 . A 42 LYS HG2 . 34612 1 279 . 1 . 1 42 42 LYS HD2 H 1 1.599 0.020 . 1 . . 1433 . A 42 LYS HD2 . 34612 1 280 . 1 . 1 42 42 LYS N N 15 119.810 0.100 . 1 . . 993 . A 42 LYS N . 34612 1 281 . 1 . 1 43 43 CYS H H 1 7.601 0.020 . 1 . . 1012 . A 43 CYS H . 34612 1 282 . 1 . 1 43 43 CYS HA H 1 5.290 0.020 . 1 . . 1136 . A 43 CYS HA . 34612 1 283 . 1 . 1 43 43 CYS HB2 H 1 3.712 0.020 . 2 . . 1137 . A 43 CYS HB2 . 34612 1 284 . 1 . 1 43 43 CYS HB3 H 1 2.976 0.020 . 2 . . 1139 . A 43 CYS HB3 . 34612 1 285 . 1 . 1 43 43 CYS N N 15 113.858 0.100 . 1 . . 1011 . A 43 CYS N . 34612 1 286 . 1 . 1 44 44 THR H H 1 8.941 0.020 . 1 . . 1016 . A 44 THR H . 34612 1 287 . 1 . 1 44 44 THR HA H 1 5.270 0.020 . 1 . . 1130 . A 44 THR HA . 34612 1 288 . 1 . 1 44 44 THR HB H 1 3.849 0.020 . 1 . . 1133 . A 44 THR HB . 34612 1 289 . 1 . 1 44 44 THR HG21 H 1 1.070 0.020 . 1 . . 1129 . A 44 THR HG21 . 34612 1 290 . 1 . 1 44 44 THR HG22 H 1 1.070 0.020 . 1 . . 1129 . A 44 THR HG22 . 34612 1 291 . 1 . 1 44 44 THR HG23 H 1 1.070 0.020 . 1 . . 1129 . A 44 THR HG23 . 34612 1 292 . 1 . 1 44 44 THR N N 15 113.779 0.100 . 1 . . 1015 . A 44 THR N . 34612 1 293 . 1 . 1 45 45 VAL H H 1 8.659 0.020 . 1 . . 1062 . A 45 VAL H . 34612 1 294 . 1 . 1 45 45 VAL HA H 1 4.514 0.020 . 1 . . 1121 . A 45 VAL HA . 34612 1 295 . 1 . 1 45 45 VAL HB H 1 1.250 0.020 . 1 . . 1128 . A 45 VAL HB . 34612 1 296 . 1 . 1 45 45 VAL HG11 H 1 0.442 0.020 . 2 . . 1126 . A 45 VAL HG11 . 34612 1 297 . 1 . 1 45 45 VAL HG12 H 1 0.442 0.020 . 2 . . 1126 . A 45 VAL HG12 . 34612 1 298 . 1 . 1 45 45 VAL HG13 H 1 0.442 0.020 . 2 . . 1126 . A 45 VAL HG13 . 34612 1 299 . 1 . 1 45 45 VAL HG21 H 1 0.342 0.020 . 2 . . 1127 . A 45 VAL HG21 . 34612 1 300 . 1 . 1 45 45 VAL HG22 H 1 0.342 0.020 . 2 . . 1127 . A 45 VAL HG22 . 34612 1 301 . 1 . 1 45 45 VAL HG23 H 1 0.342 0.020 . 2 . . 1127 . A 45 VAL HG23 . 34612 1 302 . 1 . 1 45 45 VAL N N 15 122.629 0.100 . 1 . . 1061 . A 45 VAL N . 34612 1 303 . 1 . 1 46 46 ASP H H 1 8.806 0.020 . 1 . . 1006 . A 46 ASP H . 34612 1 304 . 1 . 1 46 46 ASP HA H 1 5.313 0.020 . 1 . . 1120 . A 46 ASP HA . 34612 1 305 . 1 . 1 46 46 ASP HB2 H 1 3.276 0.020 . 2 . . 1115 . A 46 ASP HB2 . 34612 1 306 . 1 . 1 46 46 ASP HB3 H 1 2.316 0.020 . 2 . . 1116 . A 46 ASP HB3 . 34612 1 307 . 1 . 1 46 46 ASP N N 15 126.356 0.100 . 1 . . 1005 . A 46 ASP N . 34612 1 308 . 1 . 1 47 47 THR H H 1 9.016 0.020 . 1 . . 974 . A 47 THR H . 34612 1 309 . 1 . 1 47 47 THR HA H 1 4.139 0.020 . 1 . . 1108 . A 47 THR HA . 34612 1 310 . 1 . 1 47 47 THR HB H 1 4.529 0.020 . 1 . . 1429 . A 47 THR HB . 34612 1 311 . 1 . 1 47 47 THR HG21 H 1 1.211 0.020 . 1 . . 1114 . A 47 THR HG21 . 34612 1 312 . 1 . 1 47 47 THR HG22 H 1 1.211 0.020 . 1 . . 1114 . A 47 THR HG22 . 34612 1 313 . 1 . 1 47 47 THR HG23 H 1 1.211 0.020 . 1 . . 1114 . A 47 THR HG23 . 34612 1 314 . 1 . 1 47 47 THR N N 15 114.443 0.100 . 1 . . 973 . A 47 THR N . 34612 1 315 . 1 . 1 48 48 TYR H H 1 8.868 0.020 . 1 . . 949 . A 48 TYR H . 34612 1 316 . 1 . 1 48 48 TYR HA H 1 4.385 0.020 . 1 . . 1107 . A 48 TYR HA . 34612 1 317 . 1 . 1 48 48 TYR HB2 H 1 2.999 0.020 . 2 . . 1102 . A 48 TYR HB2 . 34612 1 318 . 1 . 1 48 48 TYR HB3 H 1 2.926 0.020 . 2 . . 1103 . A 48 TYR HB3 . 34612 1 319 . 1 . 1 48 48 TYR HD1 H 1 7.015 0.020 . 1 . . 1427 . A 48 TYR HD1 . 34612 1 320 . 1 . 1 48 48 TYR HD2 H 1 7.015 0.020 . 1 . . 1427 . A 48 TYR HD2 . 34612 1 321 . 1 . 1 48 48 TYR HE1 H 1 6.742 0.020 . 1 . . 1426 . A 48 TYR HE1 . 34612 1 322 . 1 . 1 48 48 TYR HE2 H 1 6.742 0.020 . 1 . . 1426 . A 48 TYR HE2 . 34612 1 323 . 1 . 1 48 48 TYR N N 15 122.726 0.100 . 1 . . 948 . A 48 TYR N . 34612 1 324 . 1 . 1 49 49 ASN H H 1 7.623 0.020 . 1 . . 1054 . A 49 ASN H . 34612 1 325 . 1 . 1 49 49 ASN HA H 1 4.424 0.020 . 1 . . 1097 . A 49 ASN HA . 34612 1 326 . 1 . 1 49 49 ASN HB2 H 1 2.646 0.020 . 2 . . 1098 . A 49 ASN HB2 . 34612 1 327 . 1 . 1 49 49 ASN HB3 H 1 2.465 0.020 . 2 . . 1099 . A 49 ASN HB3 . 34612 1 328 . 1 . 1 49 49 ASN HD21 H 1 7.963 0.020 . 1 . . 1050 . A 49 ASN HD21 . 34612 1 329 . 1 . 1 49 49 ASN HD22 H 1 6.872 0.020 . 1 . . 1051 . A 49 ASN HD22 . 34612 1 330 . 1 . 1 49 49 ASN N N 15 112.195 0.100 . 1 . . 1052 . A 49 ASN N . 34612 1 331 . 1 . 1 49 49 ASN ND2 N 15 111.483 0.100 . 1 . . 1053 . A 49 ASN ND2 . 34612 1 332 . 1 . 1 50 50 ASN H H 1 7.810 0.020 . 1 . . 999 . A 50 ASN H . 34612 1 333 . 1 . 1 50 50 ASN HA H 1 4.219 0.020 . 1 . . 1094 . A 50 ASN HA . 34612 1 334 . 1 . 1 50 50 ASN HB2 H 1 3.021 0.020 . 2 . . 1092 . A 50 ASN HB2 . 34612 1 335 . 1 . 1 50 50 ASN HB3 H 1 2.635 0.020 . 2 . . 1093 . A 50 ASN HB3 . 34612 1 336 . 1 . 1 50 50 ASN HD21 H 1 7.421 0.020 . 1 . . 995 . A 50 ASN HD21 . 34612 1 337 . 1 . 1 50 50 ASN HD22 H 1 6.617 0.020 . 1 . . 996 . A 50 ASN HD22 . 34612 1 338 . 1 . 1 50 50 ASN N N 15 115.325 0.100 . 1 . . 997 . A 50 ASN N . 34612 1 339 . 1 . 1 50 50 ASN ND2 N 15 110.081 0.001 . 1 . . 998 . A 50 ASN ND2 . 34612 1 340 . 1 . 1 51 51 ALA H H 1 7.747 0.020 . 1 . . 1037 . A 51 ALA H . 34612 1 341 . 1 . 1 51 51 ALA HA H 1 4.493 0.020 . 1 . . 1087 . A 51 ALA HA . 34612 1 342 . 1 . 1 51 51 ALA HB1 H 1 1.279 0.020 . 1 . . 1088 . A 51 ALA HB1 . 34612 1 343 . 1 . 1 51 51 ALA HB2 H 1 1.279 0.020 . 1 . . 1088 . A 51 ALA HB2 . 34612 1 344 . 1 . 1 51 51 ALA HB3 H 1 1.279 0.020 . 1 . . 1088 . A 51 ALA HB3 . 34612 1 345 . 1 . 1 51 51 ALA N N 15 118.928 0.100 . 1 . . 1036 . A 51 ALA N . 34612 1 346 . 1 . 1 52 52 VAL H H 1 8.198 0.020 . 1 . . 990 . A 52 VAL H . 34612 1 347 . 1 . 1 52 52 VAL HA H 1 4.870 0.020 . 1 . . 1078 . A 52 VAL HA . 34612 1 348 . 1 . 1 52 52 VAL HB H 1 1.872 0.020 . 1 . . 1083 . A 52 VAL HB . 34612 1 349 . 1 . 1 52 52 VAL HG11 H 1 0.978 0.020 . 2 . . 1082 . A 52 VAL HG11 . 34612 1 350 . 1 . 1 52 52 VAL HG12 H 1 0.978 0.020 . 2 . . 1082 . A 52 VAL HG12 . 34612 1 351 . 1 . 1 52 52 VAL HG13 H 1 0.978 0.020 . 2 . . 1082 . A 52 VAL HG13 . 34612 1 352 . 1 . 1 52 52 VAL HG21 H 1 0.904 0.020 . 2 . . 1084 . A 52 VAL HG21 . 34612 1 353 . 1 . 1 52 52 VAL HG22 H 1 0.904 0.020 . 2 . . 1084 . A 52 VAL HG22 . 34612 1 354 . 1 . 1 52 52 VAL HG23 H 1 0.904 0.020 . 2 . . 1084 . A 52 VAL HG23 . 34612 1 355 . 1 . 1 52 52 VAL N N 15 123.184 0.100 . 1 . . 989 . A 52 VAL N . 34612 1 356 . 1 . 1 53 53 ASP H H 1 8.647 0.020 . 1 . . 1025 . A 53 ASP H . 34612 1 357 . 1 . 1 53 53 ASP HA H 1 4.877 0.020 . 1 . . 1076 . A 53 ASP HA . 34612 1 358 . 1 . 1 53 53 ASP HB2 H 1 2.577 0.020 . 2 . . 1074 . A 53 ASP HB2 . 34612 1 359 . 1 . 1 53 53 ASP HB3 H 1 2.357 0.020 . 2 . . 1075 . A 53 ASP HB3 . 34612 1 360 . 1 . 1 53 53 ASP N N 15 125.186 0.100 . 1 . . 1024 . A 53 ASP N . 34612 1 361 . 1 . 1 54 54 CYS H H 1 8.028 0.020 . 1 . . 1056 . A 54 CYS H . 34612 1 362 . 1 . 1 54 54 CYS HA H 1 4.702 0.020 . 1 . . 1067 . A 54 CYS HA . 34612 1 363 . 1 . 1 54 54 CYS HB2 H 1 3.479 0.020 . 2 . . 1070 . A 54 CYS HB2 . 34612 1 364 . 1 . 1 54 54 CYS HB3 H 1 3.352 0.020 . 2 . . 1071 . A 54 CYS HB3 . 34612 1 365 . 1 . 1 54 54 CYS N N 15 122.063 0.100 . 1 . . 1055 . A 54 CYS N . 34612 1 366 . 1 . 1 55 55 ASP H H 1 7.566 0.020 . 1 . . 1063 . A 55 ASP H . 34612 1 367 . 1 . 1 55 55 ASP HA H 1 4.606 0.020 . 1 . . 1066 . A 55 ASP HA . 34612 1 368 . 1 . 1 55 55 ASP HB2 H 1 2.733 0.020 . 2 . . 1064 . A 55 ASP HB2 . 34612 1 369 . 1 . 1 55 55 ASP HB3 H 1 2.581 0.020 . 2 . . 1065 . A 55 ASP HB3 . 34612 1 370 . 1 . 1 55 55 ASP N N 15 124.932 0.100 . 1 . . 968 . A 55 ASP N . 34612 1 stop_ save_