data_34655 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34655 _Entry.Title ; PAF in 50 v/v % DMSO-water solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-08-13 _Entry.Accession_date 2021-08-13 _Entry.Last_release_date 2021-09-06 _Entry.Original_release_date 2021-09-06 _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. . . . 34655 2 G. Batta G. . . . 34655 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34655 'DISULPHIDE PROTEIN' . 34655 PAF . 34655 'SOLUTION STRUCTURE' . 34655 'STRUCTURE FROM CYANA 2.1' . 34655 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34655 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 60 34655 '1H chemical shifts' 328 34655 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 2021-08-13 update BMRB 'update entry citation' 34655 1 . . 2022-08-22 2021-08-13 original author 'original release' 34655 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7PGD 'BMRB Entry Tracking System' 34655 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34655 _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. . . . 34655 1 2 Agnes Batta A. . . . 34655 1 3 Kinga Kerner K. . . . 34655 1 4 Adam Fizil A. . . . 34655 1 5 Dorottya Hajdu D. . . . 34655 1 6 Maria Raics M. . . . 34655 1 7 Katalin Kover K. E. . . 34655 1 8 Gyula Batta G. . . . 34655 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34655 _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 . . . . . . 34655 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 . . . . . . . . . . . . 34655 1 2 disulfide single . 1 . 1 CYS 14 14 SG . 1 . 1 CYS 43 43 SG . . . . . . . . . . . . 34655 1 3 disulfide single . 1 . 1 CYS 28 28 SG . 1 . 1 CYS 54 54 SG . . . . . . . . . . . . 34655 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34655 _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 ; AKYTGKCTKSKNECKYKNDA 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 nat _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6263.099 _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 . 34655 1 2 . LYS . 34655 1 3 . TYR . 34655 1 4 . THR . 34655 1 5 . GLY . 34655 1 6 . LYS . 34655 1 7 . CYS . 34655 1 8 . THR . 34655 1 9 . LYS . 34655 1 10 . SER . 34655 1 11 . LYS . 34655 1 12 . ASN . 34655 1 13 . GLU . 34655 1 14 . CYS . 34655 1 15 . LYS . 34655 1 16 . TYR . 34655 1 17 . LYS . 34655 1 18 . ASN . 34655 1 19 . ASP . 34655 1 20 . ALA . 34655 1 21 . GLY . 34655 1 22 . LYS . 34655 1 23 . ASP . 34655 1 24 . THR . 34655 1 25 . PHE . 34655 1 26 . ILE . 34655 1 27 . LYS . 34655 1 28 . CYS . 34655 1 29 . PRO . 34655 1 30 . LYS . 34655 1 31 . PHE . 34655 1 32 . ASP . 34655 1 33 . ASN . 34655 1 34 . LYS . 34655 1 35 . LYS . 34655 1 36 . CYS . 34655 1 37 . THR . 34655 1 38 . LYS . 34655 1 39 . ASP . 34655 1 40 . ASN . 34655 1 41 . ASN . 34655 1 42 . LYS . 34655 1 43 . CYS . 34655 1 44 . THR . 34655 1 45 . VAL . 34655 1 46 . ASP . 34655 1 47 . THR . 34655 1 48 . TYR . 34655 1 49 . ASN . 34655 1 50 . ASN . 34655 1 51 . ALA . 34655 1 52 . VAL . 34655 1 53 . ASP . 34655 1 54 . CYS . 34655 1 55 . ASP . 34655 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 34655 1 . LYS 2 2 34655 1 . TYR 3 3 34655 1 . THR 4 4 34655 1 . GLY 5 5 34655 1 . LYS 6 6 34655 1 . CYS 7 7 34655 1 . THR 8 8 34655 1 . LYS 9 9 34655 1 . SER 10 10 34655 1 . LYS 11 11 34655 1 . ASN 12 12 34655 1 . GLU 13 13 34655 1 . CYS 14 14 34655 1 . LYS 15 15 34655 1 . TYR 16 16 34655 1 . LYS 17 17 34655 1 . ASN 18 18 34655 1 . ASP 19 19 34655 1 . ALA 20 20 34655 1 . GLY 21 21 34655 1 . LYS 22 22 34655 1 . ASP 23 23 34655 1 . THR 24 24 34655 1 . PHE 25 25 34655 1 . ILE 26 26 34655 1 . LYS 27 27 34655 1 . CYS 28 28 34655 1 . PRO 29 29 34655 1 . LYS 30 30 34655 1 . PHE 31 31 34655 1 . ASP 32 32 34655 1 . ASN 33 33 34655 1 . LYS 34 34 34655 1 . LYS 35 35 34655 1 . CYS 36 36 34655 1 . THR 37 37 34655 1 . LYS 38 38 34655 1 . ASP 39 39 34655 1 . ASN 40 40 34655 1 . ASN 41 41 34655 1 . LYS 42 42 34655 1 . CYS 43 43 34655 1 . THR 44 44 34655 1 . VAL 45 45 34655 1 . ASP 46 46 34655 1 . THR 47 47 34655 1 . TYR 48 48 34655 1 . ASN 49 49 34655 1 . ASN 50 50 34655 1 . ALA 51 51 34655 1 . VAL 52 52 34655 1 . ASP 53 53 34655 1 . CYS 54 54 34655 1 . ASP 55 55 34655 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 34655 _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 . . 'Penicillium rubens Wisconsin 54-1255' 'Penicillium chrysogenum' . . Eukaryota Fungi Penicillium chrysogenum . . . . . . . 10002 . . . . . 34655 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 34655 _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 . 'purified from the natural source' . . . . . . . . . . . . . . . . 34655 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34655 _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-2H] DMSO, 1.7 mM [U-100% 15N] PAF, 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 . . . . 34655 1 2 H2O 'natural abundance' . . . . . . 50 . . '% v/v' . . . . 34655 1 3 DMSO [U-2H] . . . . . . 50 . . '% v/v' . . . . 34655 1 4 PAF '[U-100% 15N]' . . 1 $entity_1 . . 1.7 . . mM . . . . 34655 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 34655 _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 34655 1 pH 4.5 0.05 pH 34655 1 pressure 1 0.01 atm 34655 1 temperature 310 1 K 34655 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34655 _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' . . 34655 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 34655 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34655 _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 . . 34655 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34655 2 'peak picking' . 34655 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34655 _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' . . 34655 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 34655 3 'structure calculation' . 34655 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 34655 _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 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 34655 _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 . . . 34655 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 34655 _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 . . . . . . . . . . . . . . . . . 34655 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34655 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34655 1 4 '3D HNHA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34655 1 5 '3D HNHB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34655 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34655 1 7 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34655 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 34655 _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 . . . . . 34655 1 N 15 TMS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34655 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 34655 _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' . . . 34655 1 2 '2D 1H-1H NOESY' . . . 34655 1 3 '2D 1H-1H TOCSY' . . . 34655 1 4 '3D HNHA' . . . 34655 1 5 '3D HNHB' . . . 34655 1 6 '3D 1H-15N NOESY' . . . 34655 1 7 '3D 1H-15N TOCSY' . . . 34655 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 3.789 0.020 . 1 . . 1499 . A 1 ALA HA . 34655 1 2 . 1 . 1 1 1 ALA HB1 H 1 1.224 0.020 . 1 . . 1498 . A 1 ALA HB1 . 34655 1 3 . 1 . 1 1 1 ALA HB2 H 1 1.224 0.020 . 1 . . 1498 . A 1 ALA HB2 . 34655 1 4 . 1 . 1 1 1 ALA HB3 H 1 1.224 0.020 . 1 . . 1498 . A 1 ALA HB3 . 34655 1 5 . 1 . 1 2 2 LYS H H 1 8.243 0.020 . 1 . . 1514 . A 2 LYS H . 34655 1 6 . 1 . 1 2 2 LYS HA H 1 5.218 0.020 . 1 . . 1081 . A 2 LYS HA . 34655 1 7 . 1 . 1 2 2 LYS HB2 H 1 1.433 0.020 . 2 . . 1400 . A 2 LYS HB2 . 34655 1 8 . 1 . 1 2 2 LYS HB3 H 1 1.402 0.020 . 2 . . 1401 . A 2 LYS HB3 . 34655 1 9 . 1 . 1 2 2 LYS HG2 H 1 1.205 0.020 . 2 . . 1402 . A 2 LYS HG2 . 34655 1 10 . 1 . 1 2 2 LYS HG3 H 1 1.090 0.020 . 2 . . 1403 . A 2 LYS HG3 . 34655 1 11 . 1 . 1 2 2 LYS HE2 H 1 2.756 0.020 . 1 . . 1080 . A 2 LYS HE2 . 34655 1 12 . 1 . 1 2 2 LYS N N 15 120.155 0.100 . 1 . . 1709 . A 2 LYS N . 34655 1 13 . 1 . 1 3 3 TYR H H 1 8.757 0.020 . 1 . . 1515 . A 3 TYR H . 34655 1 14 . 1 . 1 3 3 TYR HA H 1 4.675 0.020 . 1 . . 1516 . A 3 TYR HA . 34655 1 15 . 1 . 1 3 3 TYR HB2 H 1 2.757 0.020 . 2 . . 1517 . A 3 TYR HB2 . 34655 1 16 . 1 . 1 3 3 TYR HB3 H 1 1.956 0.020 . 2 . . 1518 . A 3 TYR HB3 . 34655 1 17 . 1 . 1 3 3 TYR HD1 H 1 6.925 0.020 . 1 . . 1520 . A 3 TYR HD1 . 34655 1 18 . 1 . 1 3 3 TYR HD2 H 1 6.925 0.020 . 1 . . 1520 . A 3 TYR HD2 . 34655 1 19 . 1 . 1 3 3 TYR HE1 H 1 6.627 0.020 . 1 . . 1519 . A 3 TYR HE1 . 34655 1 20 . 1 . 1 3 3 TYR HE2 H 1 6.627 0.020 . 1 . . 1519 . A 3 TYR HE2 . 34655 1 21 . 1 . 1 3 3 TYR N N 15 121.773 0.100 . 1 . . 1710 . A 3 TYR N . 34655 1 22 . 1 . 1 4 4 THR H H 1 8.630 0.002 . 1 . . 1521 . A 4 THR H . 34655 1 23 . 1 . 1 4 4 THR HA H 1 5.004 0.020 . 1 . . 1522 . A 4 THR HA . 34655 1 24 . 1 . 1 4 4 THR HB H 1 3.944 0.020 . 1 . . 1523 . A 4 THR HB . 34655 1 25 . 1 . 1 4 4 THR HG21 H 1 1.217 0.020 . 1 . . 1524 . A 4 THR HG21 . 34655 1 26 . 1 . 1 4 4 THR HG22 H 1 1.217 0.020 . 1 . . 1524 . A 4 THR HG22 . 34655 1 27 . 1 . 1 4 4 THR HG23 H 1 1.217 0.020 . 1 . . 1524 . A 4 THR HG23 . 34655 1 28 . 1 . 1 4 4 THR N N 15 116.814 0.100 . 1 . . 1711 . A 4 THR N . 34655 1 29 . 1 . 1 5 5 GLY H H 1 8.909 0.020 . 1 . . 1530 . A 5 GLY H . 34655 1 30 . 1 . 1 5 5 GLY HA2 H 1 3.988 0.020 . 2 . . 1528 . A 5 GLY HA2 . 34655 1 31 . 1 . 1 5 5 GLY HA3 H 1 4.508 0.020 . 2 . . 1529 . A 5 GLY HA3 . 34655 1 32 . 1 . 1 5 5 GLY N N 15 114.302 0.100 . 1 . . 1768 . A 5 GLY N . 34655 1 33 . 1 . 1 6 6 LYS H H 1 8.475 0.020 . 1 . . 1535 . A 6 LYS H . 34655 1 34 . 1 . 1 6 6 LYS HA H 1 5.278 0.020 . 1 . . 1083 . A 6 LYS HA . 34655 1 35 . 1 . 1 6 6 LYS HB2 H 1 1.527 0.020 . 2 . . 1705 . A 6 LYS HB2 . 34655 1 36 . 1 . 1 6 6 LYS HB3 H 1 1.544 0.020 . 2 . . 1706 . A 6 LYS HB3 . 34655 1 37 . 1 . 1 6 6 LYS HG2 H 1 1.309 0.020 . 2 . . 1086 . A 6 LYS HG2 . 34655 1 38 . 1 . 1 6 6 LYS HG3 H 1 1.257 0.020 . 2 . . 1087 . A 6 LYS HG3 . 34655 1 39 . 1 . 1 6 6 LYS HD2 H 1 1.608 0.020 . 1 . . 1085 . A 6 LYS HD2 . 34655 1 40 . 1 . 1 6 6 LYS HE2 H 1 2.819 0.002 . 1 . . 1082 . A 6 LYS HE2 . 34655 1 41 . 1 . 1 6 6 LYS N N 15 119.795 0.100 . 1 . . 1712 . A 6 LYS N . 34655 1 42 . 1 . 1 7 7 CYS H H 1 9.519 0.020 . 1 . . 1536 . A 7 CYS H . 34655 1 43 . 1 . 1 7 7 CYS HA H 1 6.191 0.020 . 1 . . 1537 . A 7 CYS HA . 34655 1 44 . 1 . 1 7 7 CYS HB2 H 1 3.349 0.020 . 2 . . 1538 . A 7 CYS HB2 . 34655 1 45 . 1 . 1 7 7 CYS HB3 H 1 2.829 0.020 . 2 . . 1539 . A 7 CYS HB3 . 34655 1 46 . 1 . 1 7 7 CYS N N 15 121.194 0.100 . 1 . . 1713 . A 7 CYS N . 34655 1 47 . 1 . 1 8 8 THR H H 1 8.754 0.020 . 1 . . 1540 . A 8 THR H . 34655 1 48 . 1 . 1 8 8 THR HA H 1 4.743 0.020 . 1 . . 1541 . A 8 THR HA . 34655 1 49 . 1 . 1 8 8 THR HB H 1 3.985 0.020 . 1 . . 1542 . A 8 THR HB . 34655 1 50 . 1 . 1 8 8 THR HG21 H 1 1.209 0.020 . 1 . . 1543 . A 8 THR HG21 . 34655 1 51 . 1 . 1 8 8 THR HG22 H 1 1.209 0.020 . 1 . . 1543 . A 8 THR HG22 . 34655 1 52 . 1 . 1 8 8 THR HG23 H 1 1.209 0.020 . 1 . . 1543 . A 8 THR HG23 . 34655 1 53 . 1 . 1 8 8 THR N N 15 114.860 0.100 . 1 . . 1714 . A 8 THR N . 34655 1 54 . 1 . 1 9 9 LYS H H 1 9.029 0.020 . 1 . . 1544 . A 9 LYS H . 34655 1 55 . 1 . 1 9 9 LYS HA H 1 3.514 0.020 . 1 . . 1090 . A 9 LYS HA . 34655 1 56 . 1 . 1 9 9 LYS HB2 H 1 1.625 0.020 . 2 . . 1092 . A 9 LYS HB2 . 34655 1 57 . 1 . 1 9 9 LYS HB3 H 1 1.242 0.020 . 2 . . 1094 . A 9 LYS HB3 . 34655 1 58 . 1 . 1 9 9 LYS HG2 H 1 1.185 0.020 . 2 . . 1095 . A 9 LYS HG2 . 34655 1 59 . 1 . 1 9 9 LYS HG3 H 1 1.044 0.020 . 2 . . 1427 . A 9 LYS HG3 . 34655 1 60 . 1 . 1 9 9 LYS HD2 H 1 1.421 0.020 . 1 . . 1093 . A 9 LYS HD2 . 34655 1 61 . 1 . 1 9 9 LYS HE2 H 1 2.802 0.020 . 2 . . 1088 . A 9 LYS HE2 . 34655 1 62 . 1 . 1 9 9 LYS HE3 H 1 2.773 0.020 . 2 . . 1091 . A 9 LYS HE3 . 34655 1 63 . 1 . 1 9 9 LYS N N 15 129.618 0.100 . 1 . . 1715 . A 9 LYS N . 34655 1 64 . 1 . 1 10 10 SER H H 1 9.128 0.020 . 1 . . 1545 . A 10 SER H . 34655 1 65 . 1 . 1 10 10 SER HA H 1 3.891 0.020 . 1 . . 1546 . A 10 SER HA . 34655 1 66 . 1 . 1 10 10 SER HB2 H 1 3.785 0.020 . 2 . . 1547 . A 10 SER HB2 . 34655 1 67 . 1 . 1 10 10 SER HB3 H 1 3.698 0.020 . 2 . . 1548 . A 10 SER HB3 . 34655 1 68 . 1 . 1 10 10 SER N N 15 115.369 0.100 . 1 . . 1716 . A 10 SER N . 34655 1 69 . 1 . 1 11 11 LYS H H 1 6.519 0.020 . 1 . . 1102 . A 11 LYS H . 34655 1 70 . 1 . 1 11 11 LYS HA H 1 4.123 0.020 . 1 . . 1098 . A 11 LYS HA . 34655 1 71 . 1 . 1 11 11 LYS HB2 H 1 1.670 0.020 . 2 . . 1097 . A 11 LYS HB2 . 34655 1 72 . 1 . 1 11 11 LYS HB3 H 1 1.312 0.020 . 2 . . 1099 . A 11 LYS HB3 . 34655 1 73 . 1 . 1 11 11 LYS HG2 H 1 1.177 0.020 . 1 . . 1101 . A 11 LYS HG2 . 34655 1 74 . 1 . 1 11 11 LYS HE2 H 1 2.677 0.020 . 1 . . 1100 . A 11 LYS HE2 . 34655 1 75 . 1 . 1 11 11 LYS N N 15 114.824 0.100 . 1 . . 1717 . A 11 LYS N . 34655 1 76 . 1 . 1 12 12 ASN H H 1 7.666 0.020 . 1 . . 1551 . A 12 ASN H . 34655 1 77 . 1 . 1 12 12 ASN HA H 1 4.456 0.020 . 1 . . 1552 . A 12 ASN HA . 34655 1 78 . 1 . 1 12 12 ASN HB2 H 1 2.153 0.020 . 2 . . 1553 . A 12 ASN HB2 . 34655 1 79 . 1 . 1 12 12 ASN HB3 H 1 3.154 0.020 . 2 . . 1554 . A 12 ASN HB3 . 34655 1 80 . 1 . 1 12 12 ASN HD21 H 1 6.996 0.020 . 1 . . 1549 . A 12 ASN HD21 . 34655 1 81 . 1 . 1 12 12 ASN HD22 H 1 6.161 0.020 . 1 . . 1550 . A 12 ASN HD22 . 34655 1 82 . 1 . 1 12 12 ASN N N 15 120.795 0.100 . 1 . . 1718 . A 12 ASN N . 34655 1 83 . 1 . 1 12 12 ASN ND2 N 15 110.405 0.100 . 1 . . 1719 . A 12 ASN ND2 . 34655 1 84 . 1 . 1 13 13 GLU H H 1 7.228 0.020 . 1 . . 1555 . A 13 GLU H . 34655 1 85 . 1 . 1 13 13 GLU HA H 1 4.839 0.020 . 1 . . 1556 . A 13 GLU HA . 34655 1 86 . 1 . 1 13 13 GLU HB2 H 1 1.723 0.020 . 2 . . 1561 . A 13 GLU HB2 . 34655 1 87 . 1 . 1 13 13 GLU HB3 H 1 1.610 0.020 . 2 . . 1562 . A 13 GLU HB3 . 34655 1 88 . 1 . 1 13 13 GLU HG2 H 1 1.979 0.020 . 2 . . 1563 . A 13 GLU HG2 . 34655 1 89 . 1 . 1 13 13 GLU HG3 H 1 1.852 0.020 . 2 . . 1564 . A 13 GLU HG3 . 34655 1 90 . 1 . 1 13 13 GLU N N 15 114.836 0.100 . 1 . . 1720 . A 13 GLU N . 34655 1 91 . 1 . 1 14 14 CYS H H 1 9.564 0.020 . 1 . . 1565 . A 14 CYS H . 34655 1 92 . 1 . 1 14 14 CYS HA H 1 4.587 0.020 . 1 . . 1569 . A 14 CYS HA . 34655 1 93 . 1 . 1 14 14 CYS HB2 H 1 2.769 0.020 . 2 . . 1567 . A 14 CYS HB2 . 34655 1 94 . 1 . 1 14 14 CYS HB3 H 1 2.546 0.020 . 2 . . 1568 . A 14 CYS HB3 . 34655 1 95 . 1 . 1 14 14 CYS N N 15 122.967 0.100 . 1 . . 1721 . A 14 CYS N . 34655 1 96 . 1 . 1 15 15 LYS H H 1 8.636 0.020 . 1 . . 1103 . A 15 LYS H . 34655 1 97 . 1 . 1 15 15 LYS HA H 1 4.909 0.020 . 1 . . 1104 . A 15 LYS HA . 34655 1 98 . 1 . 1 15 15 LYS HB2 H 1 1.693 0.020 . 2 . . 1106 . A 15 LYS HB2 . 34655 1 99 . 1 . 1 15 15 LYS HB3 H 1 1.397 0.020 . 2 . . 1107 . A 15 LYS HB3 . 34655 1 100 . 1 . 1 15 15 LYS HG2 H 1 0.633 0.020 . 2 . . 1108 . A 15 LYS HG2 . 34655 1 101 . 1 . 1 15 15 LYS HG3 H 1 0.412 0.020 . 2 . . 1109 . A 15 LYS HG3 . 34655 1 102 . 1 . 1 15 15 LYS HD2 H 1 1.329 0.020 . 1 . . 1110 . A 15 LYS HD2 . 34655 1 103 . 1 . 1 15 15 LYS HE2 H 1 2.555 0.020 . 1 . . 1111 . A 15 LYS HE2 . 34655 1 104 . 1 . 1 15 15 LYS N N 15 130.565 0.100 . 1 . . 1722 . A 15 LYS N . 34655 1 105 . 1 . 1 16 16 TYR H H 1 8.723 0.020 . 1 . . 1570 . A 16 TYR H . 34655 1 106 . 1 . 1 16 16 TYR HA H 1 4.868 0.020 . 1 . . 1571 . A 16 TYR HA . 34655 1 107 . 1 . 1 16 16 TYR HB2 H 1 2.640 0.020 . 2 . . 1572 . A 16 TYR HB2 . 34655 1 108 . 1 . 1 16 16 TYR HB3 H 1 2.322 0.020 . 2 . . 1573 . A 16 TYR HB3 . 34655 1 109 . 1 . 1 16 16 TYR HD1 H 1 6.376 0.020 . 1 . . 1574 . A 16 TYR HD1 . 34655 1 110 . 1 . 1 16 16 TYR HD2 H 1 6.376 0.020 . 1 . . 1574 . A 16 TYR HD2 . 34655 1 111 . 1 . 1 16 16 TYR HE1 H 1 5.792 0.020 . 1 . . 1575 . A 16 TYR HE1 . 34655 1 112 . 1 . 1 16 16 TYR HE2 H 1 5.792 0.020 . 1 . . 1575 . A 16 TYR HE2 . 34655 1 113 . 1 . 1 16 16 TYR N N 15 124.368 0.100 . 1 . . 1723 . A 16 TYR N . 34655 1 114 . 1 . 1 17 17 LYS H H 1 8.330 0.020 . 1 . . 1112 . A 17 LYS H . 34655 1 115 . 1 . 1 17 17 LYS HA H 1 4.484 0.020 . 1 . . 1114 . A 17 LYS HA . 34655 1 116 . 1 . 1 17 17 LYS HB2 H 1 1.650 0.020 . 2 . . 1113 . A 17 LYS HB2 . 34655 1 117 . 1 . 1 17 17 LYS HB3 H 1 1.353 0.020 . 2 . . 1115 . A 17 LYS HB3 . 34655 1 118 . 1 . 1 17 17 LYS HG2 H 1 1.228 0.020 . 2 . . 1116 . A 17 LYS HG2 . 34655 1 119 . 1 . 1 17 17 LYS HG3 H 1 1.167 0.020 . 2 . . 1117 . A 17 LYS HG3 . 34655 1 120 . 1 . 1 17 17 LYS N N 15 120.220 0.100 . 1 . . 1725 . A 17 LYS N . 34655 1 121 . 1 . 1 18 18 ASN H H 1 7.746 0.020 . 1 . . 1578 . A 18 ASN H . 34655 1 122 . 1 . 1 18 18 ASN HA H 1 4.219 0.020 . 1 . . 1579 . A 18 ASN HA . 34655 1 123 . 1 . 1 18 18 ASN HB2 H 1 3.323 0.020 . 2 . . 1580 . A 18 ASN HB2 . 34655 1 124 . 1 . 1 18 18 ASN HB3 H 1 2.510 0.020 . 2 . . 1581 . A 18 ASN HB3 . 34655 1 125 . 1 . 1 18 18 ASN HD21 H 1 7.368 0.020 . 1 . . 1576 . A 18 ASN HD21 . 34655 1 126 . 1 . 1 18 18 ASN HD22 H 1 6.735 0.020 . 1 . . 1577 . A 18 ASN HD22 . 34655 1 127 . 1 . 1 18 18 ASN N N 15 120.275 0.100 . 1 . . 1724 . A 18 ASN N . 34655 1 128 . 1 . 1 18 18 ASN ND2 N 15 111.485 0.100 . 1 . . 1726 . A 18 ASN ND2 . 34655 1 129 . 1 . 1 19 19 ASP H H 1 8.245 0.020 . 1 . . 1582 . A 19 ASP H . 34655 1 130 . 1 . 1 19 19 ASP HA H 1 4.260 0.020 . 1 . . 1585 . A 19 ASP HA . 34655 1 131 . 1 . 1 19 19 ASP HB2 H 1 2.650 0.020 . 2 . . 1583 . A 19 ASP HB2 . 34655 1 132 . 1 . 1 19 19 ASP HB3 H 1 2.465 0.020 . 2 . . 1584 . A 19 ASP HB3 . 34655 1 133 . 1 . 1 19 19 ASP N N 15 115.900 0.100 . 1 . . 1727 . A 19 ASP N . 34655 1 134 . 1 . 1 20 20 ALA H H 1 7.336 0.020 . 1 . . 1586 . A 20 ALA H . 34655 1 135 . 1 . 1 20 20 ALA HA H 1 4.306 0.020 . 1 . . 1587 . A 20 ALA HA . 34655 1 136 . 1 . 1 20 20 ALA HB1 H 1 1.294 0.020 . 1 . . 1588 . A 20 ALA HB1 . 34655 1 137 . 1 . 1 20 20 ALA HB2 H 1 1.294 0.020 . 1 . . 1588 . A 20 ALA HB2 . 34655 1 138 . 1 . 1 20 20 ALA HB3 H 1 1.294 0.020 . 1 . . 1588 . A 20 ALA HB3 . 34655 1 139 . 1 . 1 20 20 ALA N N 15 118.377 0.100 . 1 . . 1728 . A 20 ALA N . 34655 1 140 . 1 . 1 21 21 GLY H H 1 8.153 0.020 . 1 . . 1589 . A 21 GLY H . 34655 1 141 . 1 . 1 21 21 GLY HA2 H 1 3.985 0.020 . 2 . . 1590 . A 21 GLY HA2 . 34655 1 142 . 1 . 1 21 21 GLY HA3 H 1 3.392 0.020 . 2 . . 1591 . A 21 GLY HA3 . 34655 1 143 . 1 . 1 21 21 GLY N N 15 106.146 0.100 . 1 . . 1729 . A 21 GLY N . 34655 1 144 . 1 . 1 22 22 LYS H H 1 7.465 0.020 . 1 . . 1118 . A 22 LYS H . 34655 1 145 . 1 . 1 22 22 LYS HA H 1 4.256 0.020 . 1 . . 1119 . A 22 LYS HA . 34655 1 146 . 1 . 1 22 22 LYS HB2 H 1 1.534 0.020 . 2 . . 1120 . A 22 LYS HB2 . 34655 1 147 . 1 . 1 22 22 LYS HB3 H 1 1.393 0.020 . 2 . . 1121 . A 22 LYS HB3 . 34655 1 148 . 1 . 1 22 22 LYS HG2 H 1 1.221 0.020 . 2 . . 1122 . A 22 LYS HG2 . 34655 1 149 . 1 . 1 22 22 LYS HG3 H 1 1.135 0.020 . 2 . . 1123 . A 22 LYS HG3 . 34655 1 150 . 1 . 1 22 22 LYS HD2 H 1 1.453 0.020 . 1 . . 1124 . A 22 LYS HD2 . 34655 1 151 . 1 . 1 22 22 LYS HE2 H 1 2.790 0.020 . 1 . . 1125 . A 22 LYS HE2 . 34655 1 152 . 1 . 1 22 22 LYS N N 15 119.270 0.100 . 1 . . 1730 . A 22 LYS N . 34655 1 153 . 1 . 1 23 23 ASP H H 1 8.430 0.020 . 1 . . 1592 . A 23 ASP H . 34655 1 154 . 1 . 1 23 23 ASP HA H 1 4.257 0.020 . 1 . . 1593 . A 23 ASP HA . 34655 1 155 . 1 . 1 23 23 ASP HB2 H 1 2.301 0.020 . 2 . . 1594 . A 23 ASP HB2 . 34655 1 156 . 1 . 1 23 23 ASP HB3 H 1 1.873 0.020 . 2 . . 1595 . A 23 ASP HB3 . 34655 1 157 . 1 . 1 23 23 ASP N N 15 125.809 0.100 . 1 . . 1731 . A 23 ASP N . 34655 1 158 . 1 . 1 24 24 THR H H 1 8.556 0.020 . 1 . . 1596 . A 24 THR H . 34655 1 159 . 1 . 1 24 24 THR HA H 1 4.019 0.020 . 1 . . 1597 . A 24 THR HA . 34655 1 160 . 1 . 1 24 24 THR HB H 1 2.503 0.020 . 1 . . 1598 . A 24 THR HB . 34655 1 161 . 1 . 1 24 24 THR HG21 H 1 0.641 0.020 . 1 . . 1599 . A 24 THR HG21 . 34655 1 162 . 1 . 1 24 24 THR HG22 H 1 0.641 0.020 . 1 . . 1599 . A 24 THR HG22 . 34655 1 163 . 1 . 1 24 24 THR HG23 H 1 0.641 0.020 . 1 . . 1599 . A 24 THR HG23 . 34655 1 164 . 1 . 1 24 24 THR N N 15 120.580 0.100 . 1 . . 1732 . A 24 THR N . 34655 1 165 . 1 . 1 25 25 PHE H H 1 8.053 0.020 . 1 . . 1600 . A 25 PHE H . 34655 1 166 . 1 . 1 25 25 PHE HA H 1 5.393 0.020 . 1 . . 1601 . A 25 PHE HA . 34655 1 167 . 1 . 1 25 25 PHE HB2 H 1 2.675 0.020 . 2 . . 1602 . A 25 PHE HB2 . 34655 1 168 . 1 . 1 25 25 PHE HB3 H 1 2.607 0.020 . 2 . . 1603 . A 25 PHE HB3 . 34655 1 169 . 1 . 1 25 25 PHE HD1 H 1 6.952 0.020 . 1 . . 1604 . A 25 PHE HD1 . 34655 1 170 . 1 . 1 25 25 PHE HD2 H 1 6.952 0.020 . 1 . . 1604 . A 25 PHE HD2 . 34655 1 171 . 1 . 1 25 25 PHE HE1 H 1 7.093 0.020 . 1 . . 1605 . A 25 PHE HE1 . 34655 1 172 . 1 . 1 25 25 PHE HE2 H 1 7.093 0.020 . 1 . . 1605 . A 25 PHE HE2 . 34655 1 173 . 1 . 1 25 25 PHE N N 15 121.364 0.100 . 1 . . 1733 . A 25 PHE N . 34655 1 174 . 1 . 1 26 26 ILE H H 1 8.835 0.020 . 1 . . 1606 . A 26 ILE H . 34655 1 175 . 1 . 1 26 26 ILE HA H 1 4.526 0.020 . 1 . . 1607 . A 26 ILE HA . 34655 1 176 . 1 . 1 26 26 ILE HB H 1 1.749 0.020 . 1 . . 1268 . A 26 ILE HB . 34655 1 177 . 1 . 1 26 26 ILE HG12 H 1 1.307 0.020 . 2 . . 1270 . A 26 ILE HG12 . 34655 1 178 . 1 . 1 26 26 ILE HG13 H 1 1.518 0.020 . 2 . . 1271 . A 26 ILE HG13 . 34655 1 179 . 1 . 1 26 26 ILE HG21 H 1 0.768 0.020 . 1 . . 1269 . A 26 ILE HG21 . 34655 1 180 . 1 . 1 26 26 ILE HG22 H 1 0.768 0.020 . 1 . . 1269 . A 26 ILE HG22 . 34655 1 181 . 1 . 1 26 26 ILE HG23 H 1 0.768 0.020 . 1 . . 1269 . A 26 ILE HG23 . 34655 1 182 . 1 . 1 26 26 ILE HD11 H 1 0.755 0.020 . 1 . . 1272 . A 26 ILE HD11 . 34655 1 183 . 1 . 1 26 26 ILE HD12 H 1 0.755 0.020 . 1 . . 1272 . A 26 ILE HD12 . 34655 1 184 . 1 . 1 26 26 ILE HD13 H 1 0.755 0.020 . 1 . . 1272 . A 26 ILE HD13 . 34655 1 185 . 1 . 1 26 26 ILE N N 15 120.139 0.100 . 1 . . 1734 . A 26 ILE N . 34655 1 186 . 1 . 1 27 27 LYS H H 1 8.366 0.020 . 1 . . 1127 . A 27 LYS H . 34655 1 187 . 1 . 1 27 27 LYS HA H 1 4.171 0.020 . 1 . . 1128 . A 27 LYS HA . 34655 1 188 . 1 . 1 27 27 LYS HB2 H 1 1.690 0.020 . 2 . . 1129 . A 27 LYS HB2 . 34655 1 189 . 1 . 1 27 27 LYS HB3 H 1 1.933 0.020 . 2 . . 1131 . A 27 LYS HB3 . 34655 1 190 . 1 . 1 27 27 LYS HG2 H 1 1.558 0.020 . 1 . . 1130 . A 27 LYS HG2 . 34655 1 191 . 1 . 1 27 27 LYS HD2 H 1 1.657 0.020 . 1 . . 1132 . A 27 LYS HD2 . 34655 1 192 . 1 . 1 27 27 LYS HE2 H 1 2.971 0.020 . 2 . . 1133 . A 27 LYS HE2 . 34655 1 193 . 1 . 1 27 27 LYS HE3 H 1 2.889 0.020 . 2 . . 1134 . A 27 LYS HE3 . 34655 1 194 . 1 . 1 27 27 LYS N N 15 126.491 0.100 . 1 . . 1735 . A 27 LYS N . 34655 1 195 . 1 . 1 28 28 CYS H H 1 8.152 0.020 . 1 . . 1608 . A 28 CYS H . 34655 1 196 . 1 . 1 28 28 CYS HA H 1 4.458 0.020 . 1 . . 1609 . A 28 CYS HA . 34655 1 197 . 1 . 1 28 28 CYS HB2 H 1 3.054 0.020 . 2 . . 1610 . A 28 CYS HB2 . 34655 1 198 . 1 . 1 28 28 CYS HB3 H 1 2.686 0.020 . 2 . . 1611 . A 28 CYS HB3 . 34655 1 199 . 1 . 1 28 28 CYS N N 15 117.751 0.100 . 1 . . 1736 . A 28 CYS N . 34655 1 200 . 1 . 1 29 29 PRO HA H 1 4.275 0.020 . 1 . . 1502 . A 29 PRO HA . 34655 1 201 . 1 . 1 29 29 PRO HB2 H 1 2.333 0.020 . 2 . . 1508 . A 29 PRO HB2 . 34655 1 202 . 1 . 1 29 29 PRO HB3 H 1 1.587 0.020 . 2 . . 1509 . A 29 PRO HB3 . 34655 1 203 . 1 . 1 29 29 PRO HG2 H 1 2.148 0.020 . 2 . . 1501 . A 29 PRO HG2 . 34655 1 204 . 1 . 1 29 29 PRO HG3 H 1 2.092 0.020 . 2 . . 1503 . A 29 PRO HG3 . 34655 1 205 . 1 . 1 29 29 PRO HD2 H 1 3.653 0.020 . 2 . . 1504 . A 29 PRO HD2 . 34655 1 206 . 1 . 1 29 29 PRO HD3 H 1 3.561 0.020 . 2 . . 1506 . A 29 PRO HD3 . 34655 1 207 . 1 . 1 30 30 LYS H H 1 8.079 0.020 . 1 . . 1135 . A 30 LYS H . 34655 1 208 . 1 . 1 30 30 LYS HA H 1 3.974 0.020 . 1 . . 1136 . A 30 LYS HA . 34655 1 209 . 1 . 1 30 30 LYS HB2 H 1 1.534 0.020 . 2 . . 1137 . A 30 LYS HB2 . 34655 1 210 . 1 . 1 30 30 LYS HB3 H 1 1.360 0.020 . 2 . . 1140 . A 30 LYS HB3 . 34655 1 211 . 1 . 1 30 30 LYS HG2 H 1 1.019 0.020 . 1 . . 1141 . A 30 LYS HG2 . 34655 1 212 . 1 . 1 30 30 LYS HD2 H 1 1.434 0.020 . 1 . . 1139 . A 30 LYS HD2 . 34655 1 213 . 1 . 1 30 30 LYS HE2 H 1 2.740 0.020 . 1 . . 1138 . A 30 LYS HE2 . 34655 1 214 . 1 . 1 30 30 LYS N N 15 117.329 0.100 . 1 . . 1737 . A 30 LYS N . 34655 1 215 . 1 . 1 31 31 PHE H H 1 6.663 0.020 . 1 . . 1612 . A 31 PHE H . 34655 1 216 . 1 . 1 31 31 PHE HA H 1 4.495 0.020 . 1 . . 1615 . A 31 PHE HA . 34655 1 217 . 1 . 1 31 31 PHE HB2 H 1 3.325 0.020 . 2 . . 1613 . A 31 PHE HB2 . 34655 1 218 . 1 . 1 31 31 PHE HB3 H 1 2.580 0.020 . 2 . . 1614 . A 31 PHE HB3 . 34655 1 219 . 1 . 1 31 31 PHE HD1 H 1 7.198 0.020 . 1 . . 1616 . A 31 PHE HD1 . 34655 1 220 . 1 . 1 31 31 PHE HD2 H 1 7.198 0.020 . 1 . . 1616 . A 31 PHE HD2 . 34655 1 221 . 1 . 1 31 31 PHE HE1 H 1 7.360 0.020 . 1 . . 1617 . A 31 PHE HE1 . 34655 1 222 . 1 . 1 31 31 PHE HE2 H 1 7.360 0.020 . 1 . . 1617 . A 31 PHE HE2 . 34655 1 223 . 1 . 1 31 31 PHE N N 15 116.194 0.100 . 1 . . 1738 . A 31 PHE N . 34655 1 224 . 1 . 1 32 32 ASP H H 1 8.707 0.020 . 1 . . 1618 . A 32 ASP H . 34655 1 225 . 1 . 1 32 32 ASP HA H 1 4.120 0.020 . 1 . . 1619 . A 32 ASP HA . 34655 1 226 . 1 . 1 32 32 ASP HB2 H 1 2.453 0.020 . 1 . . 1620 . A 32 ASP HB2 . 34655 1 227 . 1 . 1 32 32 ASP N N 15 121.827 0.100 . 1 . . 1739 . A 32 ASP N . 34655 1 228 . 1 . 1 33 33 ASN H H 1 8.328 0.020 . 1 . . 1623 . A 33 ASN H . 34655 1 229 . 1 . 1 33 33 ASN HA H 1 4.488 0.020 . 1 . . 1624 . A 33 ASN HA . 34655 1 230 . 1 . 1 33 33 ASN HB2 H 1 2.883 0.020 . 2 . . 1625 . A 33 ASN HB2 . 34655 1 231 . 1 . 1 33 33 ASN HB3 H 1 2.688 0.020 . 2 . . 1626 . A 33 ASN HB3 . 34655 1 232 . 1 . 1 33 33 ASN HD21 H 1 7.476 0.020 . 1 . . 1621 . A 33 ASN HD21 . 34655 1 233 . 1 . 1 33 33 ASN HD22 H 1 6.778 0.020 . 1 . . 1622 . A 33 ASN HD22 . 34655 1 234 . 1 . 1 33 33 ASN N N 15 112.566 0.100 . 1 . . 1740 . A 33 ASN N . 34655 1 235 . 1 . 1 33 33 ASN ND2 N 15 111.696 0.100 . 1 . . 1741 . A 33 ASN ND2 . 34655 1 236 . 1 . 1 34 34 LYS H H 1 7.494 0.020 . 1 . . 1142 . A 34 LYS H . 34655 1 237 . 1 . 1 34 34 LYS HA H 1 4.723 0.020 . 1 . . 1143 . A 34 LYS HA . 34655 1 238 . 1 . 1 34 34 LYS HB2 H 1 2.137 0.020 . 2 . . 1144 . A 34 LYS HB2 . 34655 1 239 . 1 . 1 34 34 LYS HB3 H 1 1.469 0.020 . 2 . . 1145 . A 34 LYS HB3 . 34655 1 240 . 1 . 1 34 34 LYS HG2 H 1 1.367 0.020 . 1 . . 1147 . A 34 LYS HG2 . 34655 1 241 . 1 . 1 34 34 LYS HD2 H 1 1.795 0.020 . 1 . . 1148 . A 34 LYS HD2 . 34655 1 242 . 1 . 1 34 34 LYS HE2 H 1 2.906 0.020 . 2 . . 1149 . A 34 LYS HE2 . 34655 1 243 . 1 . 1 34 34 LYS HE3 H 1 2.847 0.020 . 2 . . 1150 . A 34 LYS HE3 . 34655 1 244 . 1 . 1 34 34 LYS N N 15 117.402 0.100 . 1 . . 1742 . A 34 LYS N . 34655 1 245 . 1 . 1 35 35 LYS H H 1 6.932 0.020 . 1 . . 1151 . A 35 LYS H . 34655 1 246 . 1 . 1 35 35 LYS HA H 1 4.451 0.020 . 1 . . 1152 . A 35 LYS HA . 34655 1 247 . 1 . 1 35 35 LYS HB2 H 1 1.628 0.020 . 1 . . 1153 . A 35 LYS HB2 . 34655 1 248 . 1 . 1 35 35 LYS HG2 H 1 0.812 0.020 . 1 . . 1155 . A 35 LYS HG2 . 34655 1 249 . 1 . 1 35 35 LYS HD2 H 1 1.381 0.020 . 1 . . 1154 . A 35 LYS HD2 . 34655 1 250 . 1 . 1 35 35 LYS HE2 H 1 2.721 0.020 . 1 . . 1156 . A 35 LYS HE2 . 34655 1 251 . 1 . 1 35 35 LYS N N 15 116.835 0.100 . 1 . . 1743 . A 35 LYS N . 34655 1 252 . 1 . 1 36 36 CYS H H 1 8.407 0.020 . 1 . . 1627 . A 36 CYS H . 34655 1 253 . 1 . 1 36 36 CYS HA H 1 4.752 0.020 . 1 . . 1628 . A 36 CYS HA . 34655 1 254 . 1 . 1 36 36 CYS HB2 H 1 3.131 0.020 . 2 . . 1629 . A 36 CYS HB2 . 34655 1 255 . 1 . 1 36 36 CYS HB3 H 1 2.941 0.020 . 2 . . 1630 . A 36 CYS HB3 . 34655 1 256 . 1 . 1 36 36 CYS N N 15 117.036 0.100 . 1 . . 1744 . A 36 CYS N . 34655 1 257 . 1 . 1 37 37 THR H H 1 9.843 0.020 . 1 . . 1631 . A 37 THR H . 34655 1 258 . 1 . 1 37 37 THR HA H 1 4.091 0.020 . 1 . . 1632 . A 37 THR HA . 34655 1 259 . 1 . 1 37 37 THR HG21 H 1 1.114 0.020 . 1 . . 1633 . A 37 THR HG21 . 34655 1 260 . 1 . 1 37 37 THR HG22 H 1 1.114 0.020 . 1 . . 1633 . A 37 THR HG22 . 34655 1 261 . 1 . 1 37 37 THR HG23 H 1 1.114 0.020 . 1 . . 1633 . A 37 THR HG23 . 34655 1 262 . 1 . 1 37 37 THR N N 15 121.630 0.100 . 1 . . 1745 . A 37 THR N . 34655 1 263 . 1 . 1 38 38 LYS H H 1 7.204 0.020 . 1 . . 1163 . A 38 LYS H . 34655 1 264 . 1 . 1 38 38 LYS HA H 1 4.113 0.020 . 1 . . 1157 . A 38 LYS HA . 34655 1 265 . 1 . 1 38 38 LYS HB2 H 1 1.608 0.020 . 2 . . 1161 . A 38 LYS HB2 . 34655 1 266 . 1 . 1 38 38 LYS HB3 H 1 1.523 0.020 . 2 . . 1162 . A 38 LYS HB3 . 34655 1 267 . 1 . 1 38 38 LYS HG2 H 1 1.314 0.020 . 1 . . 1159 . A 38 LYS HG2 . 34655 1 268 . 1 . 1 38 38 LYS HD2 H 1 1.420 0.020 . 1 . . 1160 . A 38 LYS HD2 . 34655 1 269 . 1 . 1 38 38 LYS HE2 H 1 2.890 0.020 . 1 . . 1158 . A 38 LYS HE2 . 34655 1 270 . 1 . 1 38 38 LYS N N 15 121.063 0.100 . 1 . . 1746 . A 38 LYS N . 34655 1 271 . 1 . 1 39 39 ASP H H 1 8.634 0.020 . 1 . . 1634 . A 39 ASP H . 34655 1 272 . 1 . 1 39 39 ASP HA H 1 4.503 0.020 . 1 . . 1635 . A 39 ASP HA . 34655 1 273 . 1 . 1 39 39 ASP HB2 H 1 2.438 0.020 . 2 . . 1636 . A 39 ASP HB2 . 34655 1 274 . 1 . 1 39 39 ASP HB3 H 1 2.395 0.020 . 2 . . 1638 . A 39 ASP HB3 . 34655 1 275 . 1 . 1 39 39 ASP N N 15 124.476 0.100 . 1 . . 1747 . A 39 ASP N . 34655 1 276 . 1 . 1 40 40 ASN H H 1 9.261 0.020 . 1 . . 1643 . A 40 ASN H . 34655 1 277 . 1 . 1 40 40 ASN HA H 1 4.144 0.020 . 1 . . 1644 . A 40 ASN HA . 34655 1 278 . 1 . 1 40 40 ASN HB2 H 1 3.119 0.020 . 2 . . 1645 . A 40 ASN HB2 . 34655 1 279 . 1 . 1 40 40 ASN HB3 H 1 2.930 0.020 . 2 . . 1646 . A 40 ASN HB3 . 34655 1 280 . 1 . 1 40 40 ASN HD21 H 1 7.379 0.020 . 1 . . 1639 . A 40 ASN HD21 . 34655 1 281 . 1 . 1 40 40 ASN HD22 H 1 6.846 0.020 . 1 . . 1640 . A 40 ASN HD22 . 34655 1 282 . 1 . 1 40 40 ASN N N 15 112.525 0.100 . 1 . . 1748 . A 40 ASN N . 34655 1 283 . 1 . 1 40 40 ASN ND2 N 15 112.726 0.100 . 1 . . 1749 . A 40 ASN ND2 . 34655 1 284 . 1 . 1 41 41 ASN H H 1 7.612 0.020 . 1 . . 1647 . A 41 ASN H . 34655 1 285 . 1 . 1 41 41 ASN HA H 1 4.625 0.020 . 1 . . 1648 . A 41 ASN HA . 34655 1 286 . 1 . 1 41 41 ASN HB2 H 1 3.270 0.020 . 2 . . 1649 . A 41 ASN HB2 . 34655 1 287 . 1 . 1 41 41 ASN HB3 H 1 2.865 0.020 . 2 . . 1650 . A 41 ASN HB3 . 34655 1 288 . 1 . 1 41 41 ASN HD21 H 1 7.727 0.020 . 1 . . 1641 . A 41 ASN HD21 . 34655 1 289 . 1 . 1 41 41 ASN HD22 H 1 6.112 0.020 . 1 . . 1642 . A 41 ASN HD22 . 34655 1 290 . 1 . 1 41 41 ASN N N 15 119.110 0.100 . 1 . . 1750 . A 41 ASN N . 34655 1 291 . 1 . 1 41 41 ASN ND2 N 15 110.459 0.100 . 1 . . 1751 . A 41 ASN ND2 . 34655 1 292 . 1 . 1 42 42 LYS H H 1 8.473 0.020 . 1 . . 1169 . A 42 LYS H . 34655 1 293 . 1 . 1 42 42 LYS HA H 1 4.433 0.020 . 1 . . 1165 . A 42 LYS HA . 34655 1 294 . 1 . 1 42 42 LYS HB2 H 1 1.676 0.020 . 1 . . 1164 . A 42 LYS HB2 . 34655 1 295 . 1 . 1 42 42 LYS HG2 H 1 1.378 0.020 . 2 . . 1173 . A 42 LYS HG2 . 34655 1 296 . 1 . 1 42 42 LYS HG3 H 1 1.295 0.020 . 2 . . 1174 . A 42 LYS HG3 . 34655 1 297 . 1 . 1 42 42 LYS HD2 H 1 1.517 0.020 . 1 . . 1167 . A 42 LYS HD2 . 34655 1 298 . 1 . 1 42 42 LYS HE2 H 1 2.777 0.020 . 1 . . 1171 . A 42 LYS HE2 . 34655 1 299 . 1 . 1 42 42 LYS N N 15 119.795 0.100 . 1 . . 1752 . A 42 LYS N . 34655 1 300 . 1 . 1 43 43 CYS H H 1 7.540 0.020 . 1 . . 1651 . A 43 CYS H . 34655 1 301 . 1 . 1 43 43 CYS HA H 1 5.199 0.020 . 1 . . 1652 . A 43 CYS HA . 34655 1 302 . 1 . 1 43 43 CYS HB2 H 1 3.621 0.020 . 2 . . 1653 . A 43 CYS HB2 . 34655 1 303 . 1 . 1 43 43 CYS HB3 H 1 2.922 0.020 . 2 . . 1654 . A 43 CYS HB3 . 34655 1 304 . 1 . 1 43 43 CYS N N 15 114.061 0.100 . 1 . . 1753 . A 43 CYS N . 34655 1 305 . 1 . 1 44 44 THR H H 1 8.823 0.020 . 1 . . 1655 . A 44 THR H . 34655 1 306 . 1 . 1 44 44 THR HA H 1 5.175 0.020 . 1 . . 1656 . A 44 THR HA . 34655 1 307 . 1 . 1 44 44 THR HB H 1 3.761 0.020 . 1 . . 1657 . A 44 THR HB . 34655 1 308 . 1 . 1 44 44 THR HG21 H 1 0.991 0.020 . 1 . . 1658 . A 44 THR HG21 . 34655 1 309 . 1 . 1 44 44 THR HG22 H 1 0.991 0.020 . 1 . . 1658 . A 44 THR HG22 . 34655 1 310 . 1 . 1 44 44 THR HG23 H 1 0.991 0.020 . 1 . . 1658 . A 44 THR HG23 . 34655 1 311 . 1 . 1 44 44 THR N N 15 114.098 0.100 . 1 . . 1754 . A 44 THR N . 34655 1 312 . 1 . 1 45 45 VAL H H 1 8.620 0.020 . 1 . . 1659 . A 45 VAL H . 34655 1 313 . 1 . 1 45 45 VAL HA H 1 4.406 0.020 . 1 . . 1660 . A 45 VAL HA . 34655 1 314 . 1 . 1 45 45 VAL HB H 1 1.216 0.020 . 1 . . 1663 . A 45 VAL HB . 34655 1 315 . 1 . 1 45 45 VAL HG11 H 1 0.376 0.020 . 2 . . 1661 . A 45 VAL HG11 . 34655 1 316 . 1 . 1 45 45 VAL HG12 H 1 0.376 0.020 . 2 . . 1661 . A 45 VAL HG12 . 34655 1 317 . 1 . 1 45 45 VAL HG13 H 1 0.376 0.020 . 2 . . 1661 . A 45 VAL HG13 . 34655 1 318 . 1 . 1 45 45 VAL HG21 H 1 0.287 0.020 . 2 . . 1662 . A 45 VAL HG21 . 34655 1 319 . 1 . 1 45 45 VAL HG22 H 1 0.287 0.020 . 2 . . 1662 . A 45 VAL HG22 . 34655 1 320 . 1 . 1 45 45 VAL HG23 H 1 0.287 0.020 . 2 . . 1662 . A 45 VAL HG23 . 34655 1 321 . 1 . 1 45 45 VAL N N 15 123.253 0.100 . 1 . . 1755 . A 45 VAL N . 34655 1 322 . 1 . 1 46 46 ASP H H 1 8.716 0.020 . 1 . . 1664 . A 46 ASP H . 34655 1 323 . 1 . 1 46 46 ASP HA H 1 5.309 0.020 . 1 . . 1665 . A 46 ASP HA . 34655 1 324 . 1 . 1 46 46 ASP HB2 H 1 3.157 0.020 . 2 . . 1666 . A 46 ASP HB2 . 34655 1 325 . 1 . 1 46 46 ASP HB3 H 1 2.246 0.020 . 2 . . 1667 . A 46 ASP HB3 . 34655 1 326 . 1 . 1 46 46 ASP N N 15 126.290 0.100 . 1 . . 1756 . A 46 ASP N . 34655 1 327 . 1 . 1 47 47 THR H H 1 8.911 0.020 . 1 . . 1525 . A 47 THR H . 34655 1 328 . 1 . 1 47 47 THR HA H 1 4.092 0.020 . 1 . . 1527 . A 47 THR HA . 34655 1 329 . 1 . 1 47 47 THR HB H 1 4.470 0.020 . 1 . . 1533 . A 47 THR HB . 34655 1 330 . 1 . 1 47 47 THR HG21 H 1 1.163 0.020 . 1 . . 1534 . A 47 THR HG21 . 34655 1 331 . 1 . 1 47 47 THR HG22 H 1 1.163 0.020 . 1 . . 1534 . A 47 THR HG22 . 34655 1 332 . 1 . 1 47 47 THR HG23 H 1 1.163 0.020 . 1 . . 1534 . A 47 THR HG23 . 34655 1 333 . 1 . 1 47 47 THR N N 15 114.302 0.100 . 1 . . 1767 . A 47 THR N . 34655 1 334 . 1 . 1 48 48 TYR H H 1 8.707 0.020 . 1 . . 1668 . A 48 TYR H . 34655 1 335 . 1 . 1 48 48 TYR HA H 1 4.313 0.020 . 1 . . 1669 . A 48 TYR HA . 34655 1 336 . 1 . 1 48 48 TYR HB2 H 1 2.901 0.020 . 1 . . 1670 . A 48 TYR HB2 . 34655 1 337 . 1 . 1 48 48 TYR HD1 H 1 6.940 0.020 . 1 . . 1672 . A 48 TYR HD1 . 34655 1 338 . 1 . 1 48 48 TYR HD2 H 1 6.940 0.020 . 1 . . 1672 . A 48 TYR HD2 . 34655 1 339 . 1 . 1 48 48 TYR HE1 H 1 6.659 0.020 . 1 . . 1671 . A 48 TYR HE1 . 34655 1 340 . 1 . 1 48 48 TYR HE2 H 1 6.659 0.020 . 1 . . 1671 . A 48 TYR HE2 . 34655 1 341 . 1 . 1 48 48 TYR N N 15 122.552 0.100 . 1 . . 1757 . A 48 TYR N . 34655 1 342 . 1 . 1 49 49 ASN H H 1 7.565 0.020 . 1 . . 1677 . A 49 ASN H . 34655 1 343 . 1 . 1 49 49 ASN HA H 1 4.339 0.020 . 1 . . 1678 . A 49 ASN HA . 34655 1 344 . 1 . 1 49 49 ASN HB2 H 1 2.481 0.020 . 2 . . 1679 . A 49 ASN HB2 . 34655 1 345 . 1 . 1 49 49 ASN HB3 H 1 2.419 0.020 . 2 . . 1680 . A 49 ASN HB3 . 34655 1 346 . 1 . 1 49 49 ASN HD21 H 1 7.923 0.020 . 1 . . 1673 . A 49 ASN HD21 . 34655 1 347 . 1 . 1 49 49 ASN HD22 H 1 6.734 0.020 . 1 . . 1674 . A 49 ASN HD22 . 34655 1 348 . 1 . 1 49 49 ASN N N 15 112.375 0.100 . 1 . . 1758 . A 49 ASN N . 34655 1 349 . 1 . 1 49 49 ASN ND2 N 15 111.894 0.100 . 1 . . 1759 . A 49 ASN ND2 . 34655 1 350 . 1 . 1 50 50 ASN H H 1 7.653 0.020 . 1 . . 1681 . A 50 ASN H . 34655 1 351 . 1 . 1 50 50 ASN HA H 1 4.132 0.020 . 1 . . 1684 . A 50 ASN HA . 34655 1 352 . 1 . 1 50 50 ASN HB2 H 1 2.963 0.020 . 2 . . 1682 . A 50 ASN HB2 . 34655 1 353 . 1 . 1 50 50 ASN HB3 H 1 2.504 0.020 . 2 . . 1683 . A 50 ASN HB3 . 34655 1 354 . 1 . 1 50 50 ASN HD21 H 1 7.267 0.020 . 1 . . 1675 . A 50 ASN HD21 . 34655 1 355 . 1 . 1 50 50 ASN HD22 H 1 6.474 0.020 . 1 . . 1676 . A 50 ASN HD22 . 34655 1 356 . 1 . 1 50 50 ASN N N 15 115.482 0.100 . 1 . . 1760 . A 50 ASN N . 34655 1 357 . 1 . 1 50 50 ASN ND2 N 15 109.712 0.100 . 1 . . 1761 . A 50 ASN ND2 . 34655 1 358 . 1 . 1 51 51 ALA H H 1 7.686 0.020 . 1 . . 1685 . A 51 ALA H . 34655 1 359 . 1 . 1 51 51 ALA HA H 1 4.474 0.020 . 1 . . 1686 . A 51 ALA HA . 34655 1 360 . 1 . 1 51 51 ALA HB1 H 1 1.194 0.020 . 1 . . 1687 . A 51 ALA HB1 . 34655 1 361 . 1 . 1 51 51 ALA HB2 H 1 1.194 0.020 . 1 . . 1687 . A 51 ALA HB2 . 34655 1 362 . 1 . 1 51 51 ALA HB3 H 1 1.194 0.020 . 1 . . 1687 . A 51 ALA HB3 . 34655 1 363 . 1 . 1 51 51 ALA N N 15 118.818 0.100 . 1 . . 1762 . A 51 ALA N . 34655 1 364 . 1 . 1 52 52 VAL H H 1 8.051 0.020 . 1 . . 1688 . A 52 VAL H . 34655 1 365 . 1 . 1 52 52 VAL HA H 1 4.771 0.020 . 1 . . 1692 . A 52 VAL HA . 34655 1 366 . 1 . 1 52 52 VAL HB H 1 1.792 0.020 . 1 . . 1689 . A 52 VAL HB . 34655 1 367 . 1 . 1 52 52 VAL HG11 H 1 0.892 0.020 . 2 . . 1690 . A 52 VAL HG11 . 34655 1 368 . 1 . 1 52 52 VAL HG12 H 1 0.892 0.020 . 2 . . 1690 . A 52 VAL HG12 . 34655 1 369 . 1 . 1 52 52 VAL HG13 H 1 0.892 0.020 . 2 . . 1690 . A 52 VAL HG13 . 34655 1 370 . 1 . 1 52 52 VAL HG21 H 1 0.814 0.020 . 2 . . 1691 . A 52 VAL HG21 . 34655 1 371 . 1 . 1 52 52 VAL HG22 H 1 0.814 0.020 . 2 . . 1691 . A 52 VAL HG22 . 34655 1 372 . 1 . 1 52 52 VAL HG23 H 1 0.814 0.020 . 2 . . 1691 . A 52 VAL HG23 . 34655 1 373 . 1 . 1 52 52 VAL N N 15 122.874 0.100 . 1 . . 1763 . A 52 VAL N . 34655 1 374 . 1 . 1 53 53 ASP H H 1 8.582 0.020 . 1 . . 1693 . A 53 ASP H . 34655 1 375 . 1 . 1 53 53 ASP HA H 1 4.832 0.020 . 1 . . 1694 . A 53 ASP HA . 34655 1 376 . 1 . 1 53 53 ASP HB2 H 1 2.482 0.020 . 2 . . 1695 . A 53 ASP HB2 . 34655 1 377 . 1 . 1 53 53 ASP HB3 H 1 2.284 0.020 . 2 . . 1696 . A 53 ASP HB3 . 34655 1 378 . 1 . 1 53 53 ASP N N 15 125.141 0.100 . 1 . . 1764 . A 53 ASP N . 34655 1 379 . 1 . 1 54 54 CYS H H 1 7.858 0.020 . 1 . . 1697 . A 54 CYS H . 34655 1 380 . 1 . 1 54 54 CYS HA H 1 4.626 0.020 . 1 . . 1700 . A 54 CYS HA . 34655 1 381 . 1 . 1 54 54 CYS HB2 H 1 3.381 0.020 . 2 . . 1698 . A 54 CYS HB2 . 34655 1 382 . 1 . 1 54 54 CYS HB3 H 1 3.277 0.020 . 2 . . 1699 . A 54 CYS HB3 . 34655 1 383 . 1 . 1 54 54 CYS N N 15 121.632 0.100 . 1 . . 1765 . A 54 CYS N . 34655 1 384 . 1 . 1 55 55 ASP H H 1 7.479 0.020 . 1 . . 1701 . A 55 ASP H . 34655 1 385 . 1 . 1 55 55 ASP HA H 1 4.529 0.020 . 1 . . 1702 . A 55 ASP HA . 34655 1 386 . 1 . 1 55 55 ASP HB2 H 1 2.647 0.020 . 2 . . 1703 . A 55 ASP HB2 . 34655 1 387 . 1 . 1 55 55 ASP HB3 H 1 2.523 0.020 . 2 . . 1704 . A 55 ASP HB3 . 34655 1 388 . 1 . 1 55 55 ASP N N 15 124.843 0.100 . 1 . . 1766 . A 55 ASP N . 34655 1 stop_ save_