data_18634 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18634 _Entry.Title ; Structural basis for the interaction of human -defensins 1 and 6 and its receptors CCR2 corresponding peptide and breast cancer cells ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-08-02 _Entry.Accession_date 2012-08-02 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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 Viviane 'de Paula' . S. . . 18634 2 Natalia Gomes . S.F. . . 18634 3 Luize Lima . G. . . 18634 4 Catarina Miyamoto . A. . . 18634 5 Robson Monteiro . Q. . . 18634 6 Fabio Almeida . C.L. . . 18634 7 'Ana Paula' Valente . . . . 18634 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18634 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID NMR . 18634 'breast cancer' . 18634 dynamic . 18634 'human defensin' . 18634 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18634 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 183 18634 '15N chemical shifts' 47 18634 '1H chemical shifts' 284 18634 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2019-08-30 2012-08-02 update BMRB 'update entry citation' 18634 1 . . 2013-08-26 2012-08-02 original author 'original release' 18634 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18635 'Backbone resonance assignments of human beta-defensin 1' 18634 PDB 2LWL 'BMRB Entry Tracking System' 18634 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18634 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24970887 _Citation.Full_citation . _Citation.Title ; Unique properties of human beta-defensin 6 (hBD6) and glycosaminoglycan complex: sandwich-like dimerization and competition with the chemokine receptor 2 (CCR2) binding site ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 289 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 22969 _Citation.Page_last 22979 _Citation.Year 2014 _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 Viviane 'De Paula' V. S. . . 18634 1 2 Vitor Pomin V. H. . . 18634 1 3 'Ana Paula' Valente A. P. . . 18634 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18634 _Assembly.ID 1 _Assembly.Name 'human beta-defensins 1 and 6' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'human beta-defensin 6' 1 $HbD6 A . yes native no no . . . 18634 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 'human beta-defensin 6' 1 CYS 6 6 SG . 1 'human beta-defensin 6' 1 CYS 33 33 SG . 'human beta-defensin 6' . 6 CYS SG . 'human beta-defensin 6' . 33 CYS SG 18634 1 2 disulfide single . 1 'human beta-defensin 6' 1 CYS 17 17 SG . 1 'human beta-defensin 6' 1 CYS 34 34 SG . 'human beta-defensin 6' . 17 CYS SG . 'human beta-defensin 6' . 34 CYS SG 18634 1 3 disulfide single . 1 'human beta-defensin 6' 1 CYS 13 13 SG . 1 'human beta-defensin 6' 1 CYS 27 27 SG . 'human beta-defensin 6' . 13 CYS SG . 'human beta-defensin 6' . 27 CYS SG 18634 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HbD6 _Entity.Sf_category entity _Entity.Sf_framecode HbD6 _Entity.Entry_ID 18634 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'human beta-defensin 6' _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 ; FFDEKCNKLKGTCKNNCGKN EELIALCQKSLKCCRTIQPS GSIID ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5030.929 _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 . PHE . 18634 1 2 . PHE . 18634 1 3 . ASP . 18634 1 4 . GLU . 18634 1 5 . LYS . 18634 1 6 . CYS . 18634 1 7 . ASN . 18634 1 8 . LYS . 18634 1 9 . LEU . 18634 1 10 . LYS . 18634 1 11 . GLY . 18634 1 12 . THR . 18634 1 13 . CYS . 18634 1 14 . LYS . 18634 1 15 . ASN . 18634 1 16 . ASN . 18634 1 17 . CYS . 18634 1 18 . GLY . 18634 1 19 . LYS . 18634 1 20 . ASN . 18634 1 21 . GLU . 18634 1 22 . GLU . 18634 1 23 . LEU . 18634 1 24 . ILE . 18634 1 25 . ALA . 18634 1 26 . LEU . 18634 1 27 . CYS . 18634 1 28 . GLN . 18634 1 29 . LYS . 18634 1 30 . SER . 18634 1 31 . LEU . 18634 1 32 . LYS . 18634 1 33 . CYS . 18634 1 34 . CYS . 18634 1 35 . ARG . 18634 1 36 . THR . 18634 1 37 . ILE . 18634 1 38 . GLN . 18634 1 39 . PRO . 18634 1 40 . SER . 18634 1 41 . GLY . 18634 1 42 . SER . 18634 1 43 . ILE . 18634 1 44 . ILE . 18634 1 45 . ASP . 18634 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 . PHE 1 1 18634 1 . PHE 2 2 18634 1 . ASP 3 3 18634 1 . GLU 4 4 18634 1 . LYS 5 5 18634 1 . CYS 6 6 18634 1 . ASN 7 7 18634 1 . LYS 8 8 18634 1 . LEU 9 9 18634 1 . LYS 10 10 18634 1 . GLY 11 11 18634 1 . THR 12 12 18634 1 . CYS 13 13 18634 1 . LYS 14 14 18634 1 . ASN 15 15 18634 1 . ASN 16 16 18634 1 . CYS 17 17 18634 1 . GLY 18 18 18634 1 . LYS 19 19 18634 1 . ASN 20 20 18634 1 . GLU 21 21 18634 1 . GLU 22 22 18634 1 . LEU 23 23 18634 1 . ILE 24 24 18634 1 . ALA 25 25 18634 1 . LEU 26 26 18634 1 . CYS 27 27 18634 1 . GLN 28 28 18634 1 . LYS 29 29 18634 1 . SER 30 30 18634 1 . LEU 31 31 18634 1 . LYS 32 32 18634 1 . CYS 33 33 18634 1 . CYS 34 34 18634 1 . ARG 35 35 18634 1 . THR 36 36 18634 1 . ILE 37 37 18634 1 . GLN 38 38 18634 1 . PRO 39 39 18634 1 . SER 40 40 18634 1 . GLY 41 41 18634 1 . SER 42 42 18634 1 . ILE 43 43 18634 1 . ILE 44 44 18634 1 . ASP 45 45 18634 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 18634 _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 $HbD6 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 18634 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 18634 _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 $HbD6 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pet28a . . . 18634 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18634 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human beta-defensin 6' '[U-99% 13C; U-99% 15N]' . . 1 $HbD6 . . 0.6 . . mM . . . . 18634 1 2 'sodium phosphate' 'natural abundance' . . . . . . . 0.2 0.6 mM . . . . 18634 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18634 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18634 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 18634 _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' 5 . mM 18634 1 pH 5.0 . pH 18634 1 pressure 1 . atm 18634 1 temperature 298 . K 18634 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18634 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G??ntert P.' . . 18634 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 18634 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18634 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18634 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18634 _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 spectrometer_1 Bruker Avance . 800 . . . 18634 1 2 spectrometer_2 Bruker DRX . 600 . . . 18634 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 18634 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18634 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18634 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18634 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 18634 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 18634 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 18634 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18634 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-13C NOESY' . . . 18634 1 2 '3D 1H-15N NOESY' . . . 18634 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 PHE HA H 1 4.564 0.020 . 1 . . . . A 1 PHE HA . 18634 1 2 . 1 1 1 1 PHE HB2 H 1 3.027 0.020 . 2 . . . . A 1 PHE HB2 . 18634 1 3 . 1 1 1 1 PHE HB3 H 1 2.945 0.020 . 2 . . . . A 1 PHE HB3 . 18634 1 4 . 1 1 1 1 PHE HD1 H 1 7.177 0.020 . 1 . . . . A 1 PHE HD1 . 18634 1 5 . 1 1 1 1 PHE C C 13 174.879 0.3 . 1 . . . . A 1 PHE C . 18634 1 6 . 1 1 1 1 PHE H H 1 8.444 0.020 . 1 . . . . A 1 PHE H1 . 18634 1 7 . 1 1 1 1 PHE CA C 13 57.311 0.3 . 1 . . . . A 1 PHE CA . 18634 1 8 . 1 1 1 1 PHE CB C 13 39.772 0.3 . 1 . . . . A 1 PHE CB . 18634 1 9 . 1 1 1 1 PHE N N 15 122.106 0.3 . 1 . . . . A 1 PHE N . 18634 1 10 . 1 1 2 2 PHE H H 1 8.199 0.020 . 1 . . . . A 2 PHE H . 18634 1 11 . 1 1 2 2 PHE HA H 1 4.564 0.020 . 1 . . . . A 2 PHE HA . 18634 1 12 . 1 1 2 2 PHE HB2 H 1 3.006 0.020 . 2 . . . . A 2 PHE HB2 . 18634 1 13 . 1 1 2 2 PHE HB3 H 1 2.957 0.020 . 2 . . . . A 2 PHE HB3 . 18634 1 14 . 1 1 2 2 PHE C C 13 174.437 0.3 . 1 . . . . A 2 PHE C . 18634 1 15 . 1 1 2 2 PHE CA C 13 57.587 0.3 . 1 . . . . A 2 PHE CA . 18634 1 16 . 1 1 2 2 PHE CB C 13 39.817 0.3 . 1 . . . . A 2 PHE CB . 18634 1 17 . 1 1 2 2 PHE N N 15 123.664 0.3 . 1 . . . . A 2 PHE N . 18634 1 18 . 1 1 3 3 ASP H H 1 8.048 0.020 . 1 . . . . A 3 ASP H . 18634 1 19 . 1 1 3 3 ASP HA H 1 4.542 0.020 . 1 . . . . A 3 ASP HA . 18634 1 20 . 1 1 3 3 ASP HB2 H 1 2.681 0.020 . 2 . . . . A 3 ASP HB2 . 18634 1 21 . 1 1 3 3 ASP HB3 H 1 2.607 0.020 . 2 . . . . A 3 ASP HB3 . 18634 1 22 . 1 1 3 3 ASP C C 13 175.375 0.3 . 1 . . . . A 3 ASP C . 18634 1 23 . 1 1 3 3 ASP CA C 13 54.078 0.3 . 1 . . . . A 3 ASP CA . 18634 1 24 . 1 1 3 3 ASP CB C 13 44.296 0.3 . 1 . . . . A 3 ASP CB . 18634 1 25 . 1 1 3 3 ASP N N 15 125.178 0.3 . 1 . . . . A 3 ASP N . 18634 1 26 . 1 1 4 4 GLU H H 1 8.799 0.020 . 1 . . . . A 4 GLU H . 18634 1 27 . 1 1 4 4 GLU HA H 1 3.858 0.020 . 1 . . . . A 4 GLU HA . 18634 1 28 . 1 1 4 4 GLU HB2 H 1 2.132 0.020 . 2 . . . . A 4 GLU HB2 . 18634 1 29 . 1 1 4 4 GLU HB3 H 1 2.024 0.020 . 2 . . . . A 4 GLU HB3 . 18634 1 30 . 1 1 4 4 GLU HG2 H 1 2.357 0.020 . 2 . . . . A 4 GLU HG2 . 18634 1 31 . 1 1 4 4 GLU HG3 H 1 2.317 0.020 . 2 . . . . A 4 GLU HG3 . 18634 1 32 . 1 1 4 4 GLU C C 13 178.019 0.3 . 1 . . . . A 4 GLU C . 18634 1 33 . 1 1 4 4 GLU CA C 13 59.491 0.3 . 1 . . . . A 4 GLU CA . 18634 1 34 . 1 1 4 4 GLU CB C 13 29.289 0.3 . 1 . . . . A 4 GLU CB . 18634 1 35 . 1 1 4 4 GLU CG C 13 35.768 0.3 . 1 . . . . A 4 GLU CG . 18634 1 36 . 1 1 4 4 GLU N N 15 125.948 0.3 . 1 . . . . A 4 GLU N . 18634 1 37 . 1 1 5 5 LYS H H 1 8.130 0.020 . 1 . . . . A 5 LYS H . 18634 1 38 . 1 1 5 5 LYS HA H 1 3.970 0.020 . 1 . . . . A 5 LYS HA . 18634 1 39 . 1 1 5 5 LYS HB2 H 1 1.862 0.020 . 2 . . . . A 5 LYS HB2 . 18634 1 40 . 1 1 5 5 LYS HB3 H 1 1.906 0.020 . 2 . . . . A 5 LYS HB3 . 18634 1 41 . 1 1 5 5 LYS HG2 H 1 1.320 0.020 . 1 . . . . A 5 LYS HG2 . 18634 1 42 . 1 1 5 5 LYS HD2 H 1 1.615 0.020 . 2 . . . . A 5 LYS HD2 . 18634 1 43 . 1 1 5 5 LYS HD3 H 1 1.521 0.020 . 2 . . . . A 5 LYS HD3 . 18634 1 44 . 1 1 5 5 LYS HE2 H 1 2.885 0.020 . 2 . . . . A 5 LYS HE2 . 18634 1 45 . 1 1 5 5 LYS HE3 H 1 2.925 0.020 . 2 . . . . A 5 LYS HE3 . 18634 1 46 . 1 1 5 5 LYS C C 13 178.428 0.3 . 1 . . . . A 5 LYS C . 18634 1 47 . 1 1 5 5 LYS CA C 13 59.307 0.3 . 1 . . . . A 5 LYS CA . 18634 1 48 . 1 1 5 5 LYS CB C 13 31.738 0.3 . 1 . . . . A 5 LYS CB . 18634 1 49 . 1 1 5 5 LYS CG C 13 24.770 0.3 . 1 . . . . A 5 LYS CG . 18634 1 50 . 1 1 5 5 LYS CD C 13 26.832 0.3 . 1 . . . . A 5 LYS CD . 18634 1 51 . 1 1 5 5 LYS CE C 13 41.738 0.3 . 1 . . . . A 5 LYS CE . 18634 1 52 . 1 1 5 5 LYS N N 15 119.906 0.3 . 1 . . . . A 5 LYS N . 18634 1 53 . 1 1 6 6 CYS H H 1 8.386 0.020 . 1 . . . . A 6 CYS H . 18634 1 54 . 1 1 6 6 CYS HA H 1 4.260 0.020 . 1 . . . . A 6 CYS HA . 18634 1 55 . 1 1 6 6 CYS HB2 H 1 3.087 0.020 . 2 . . . . A 6 CYS HB2 . 18634 1 56 . 1 1 6 6 CYS HB3 H 1 2.879 0.020 . 2 . . . . A 6 CYS HB3 . 18634 1 57 . 1 1 6 6 CYS C C 13 176.638 0.3 . 1 . . . . A 6 CYS C . 18634 1 58 . 1 1 6 6 CYS CA C 13 57.150 0.3 . 1 . . . . A 6 CYS CA . 18634 1 59 . 1 1 6 6 CYS CB C 13 37.757 0.3 . 1 . . . . A 6 CYS CB . 18634 1 60 . 1 1 6 6 CYS N N 15 117.559 0.3 . 1 . . . . A 6 CYS N . 18634 1 61 . 1 1 7 7 ASN H H 1 8.321 0.020 . 1 . . . . A 7 ASN H . 18634 1 62 . 1 1 7 7 ASN HA H 1 4.485 0.020 . 1 . . . . A 7 ASN HA . 18634 1 63 . 1 1 7 7 ASN HB2 H 1 2.786 0.020 . 2 . . . . A 7 ASN HB2 . 18634 1 64 . 1 1 7 7 ASN HB3 H 1 2.698 0.020 . 2 . . . . A 7 ASN HB3 . 18634 1 65 . 1 1 7 7 ASN C C 13 179.504 0.3 . 1 . . . . A 7 ASN C . 18634 1 66 . 1 1 7 7 ASN CA C 13 56.747 0.3 . 1 . . . . A 7 ASN CA . 18634 1 67 . 1 1 7 7 ASN CB C 13 38.712 0.3 . 1 . . . . A 7 ASN CB . 18634 1 68 . 1 1 7 7 ASN N N 15 116.853 0.3 . 1 . . . . A 7 ASN N . 18634 1 69 . 1 1 8 8 LYS H H 1 8.186 0.020 . 1 . . . . A 8 LYS H . 18634 1 70 . 1 1 8 8 LYS HA H 1 4.110 0.020 . 1 . . . . A 8 LYS HA . 18634 1 71 . 1 1 8 8 LYS HB2 H 1 2.013 0.020 . 2 . . . . A 8 LYS HB2 . 18634 1 72 . 1 1 8 8 LYS HB3 H 1 1.972 0.020 . 2 . . . . A 8 LYS HB3 . 18634 1 73 . 1 1 8 8 LYS HG2 H 1 1.427 0.020 . 1 . . . . A 8 LYS HG2 . 18634 1 74 . 1 1 8 8 LYS HD2 H 1 1.700 0.020 . 2 . . . . A 8 LYS HD2 . 18634 1 75 . 1 1 8 8 LYS HD3 H 1 1.585 0.020 . 2 . . . . A 8 LYS HD3 . 18634 1 76 . 1 1 8 8 LYS HE2 H 1 3.007 0.020 . 1 . . . . A 8 LYS HE2 . 18634 1 77 . 1 1 8 8 LYS C C 13 178.099 0.3 . 1 . . . . A 8 LYS C . 18634 1 78 . 1 1 8 8 LYS CA C 13 58.914 0.3 . 1 . . . . A 8 LYS CA . 18634 1 79 . 1 1 8 8 LYS CB C 13 31.775 0.3 . 1 . . . . A 8 LYS CB . 18634 1 80 . 1 1 8 8 LYS CG C 13 24.684 0.3 . 1 . . . . A 8 LYS CG . 18634 1 81 . 1 1 8 8 LYS CD C 13 29.029 0.3 . 1 . . . . A 8 LYS CD . 18634 1 82 . 1 1 8 8 LYS CE C 13 41.906 0.3 . 1 . . . . A 8 LYS CE . 18634 1 83 . 1 1 8 8 LYS N N 15 121.913 0.3 . 1 . . . . A 8 LYS N . 18634 1 84 . 1 1 9 9 LEU H H 1 7.370 0.020 . 1 . . . . A 9 LEU H . 18634 1 85 . 1 1 9 9 LEU HA H 1 4.253 0.020 . 1 . . . . A 9 LEU HA . 18634 1 86 . 1 1 9 9 LEU HB2 H 1 1.786 0.020 . 2 . . . . A 9 LEU HB2 . 18634 1 87 . 1 1 9 9 LEU HB3 H 1 1.626 0.020 . 2 . . . . A 9 LEU HB3 . 18634 1 88 . 1 1 9 9 LEU HG H 1 1.464 0.020 . 1 . . . . A 9 LEU HG . 18634 1 89 . 1 1 9 9 LEU HD11 H 1 0.843 0.020 . 1 . . . . A 9 LEU HD1 . 18634 1 90 . 1 1 9 9 LEU HD12 H 1 0.843 0.020 . 1 . . . . A 9 LEU HD1 . 18634 1 91 . 1 1 9 9 LEU HD13 H 1 0.843 0.020 . 1 . . . . A 9 LEU HD1 . 18634 1 92 . 1 1 9 9 LEU HD21 H 1 0.787 0.020 . 1 . . . . A 9 LEU HD2 . 18634 1 93 . 1 1 9 9 LEU HD22 H 1 0.787 0.020 . 1 . . . . A 9 LEU HD2 . 18634 1 94 . 1 1 9 9 LEU HD23 H 1 0.787 0.020 . 1 . . . . A 9 LEU HD2 . 18634 1 95 . 1 1 9 9 LEU C C 13 175.073 0.3 . 1 . . . . A 9 LEU C . 18634 1 96 . 1 1 9 9 LEU CA C 13 54.541 0.3 . 1 . . . . A 9 LEU CA . 18634 1 97 . 1 1 9 9 LEU CB C 13 41.942 0.3 . 1 . . . . A 9 LEU CB . 18634 1 98 . 1 1 9 9 LEU CG C 13 26.714 0.3 . 1 . . . . A 9 LEU CG . 18634 1 99 . 1 1 9 9 LEU CD1 C 13 25.046 0.3 . 1 . . . . A 9 LEU CD1 . 18634 1 100 . 1 1 9 9 LEU CD2 C 13 25.318 0.3 . 1 . . . . A 9 LEU CD2 . 18634 1 101 . 1 1 9 9 LEU N N 15 118.681 0.3 . 1 . . . . A 9 LEU N . 18634 1 102 . 1 1 10 10 LYS H H 1 7.845 0.020 . 1 . . . . A 10 LYS H . 18634 1 103 . 1 1 10 10 LYS HA H 1 4.040 0.020 . 1 . . . . A 10 LYS HA . 18634 1 104 . 1 1 10 10 LYS HB2 H 1 2.252 0.020 . 2 . . . . A 10 LYS HB2 . 18634 1 105 . 1 1 10 10 LYS HB3 H 1 2.042 0.020 . 2 . . . . A 10 LYS HB3 . 18634 1 106 . 1 1 10 10 LYS HG2 H 1 1.375 0.020 . 2 . . . . A 10 LYS HG2 . 18634 1 107 . 1 1 10 10 LYS HG3 H 1 1.302 0.020 . 2 . . . . A 10 LYS HG3 . 18634 1 108 . 1 1 10 10 LYS HD2 H 1 1.720 0.020 . 2 . . . . A 10 LYS HD2 . 18634 1 109 . 1 1 10 10 LYS HD3 H 1 1.665 0.020 . 2 . . . . A 10 LYS HD3 . 18634 1 110 . 1 1 10 10 LYS HE2 H 1 2.976 0.020 . 2 . . . . A 10 LYS HE2 . 18634 1 111 . 1 1 10 10 LYS HE3 H 1 2.852 0.020 . 2 . . . . A 10 LYS HE3 . 18634 1 112 . 1 1 10 10 LYS C C 13 176.223 0.3 . 1 . . . . A 10 LYS C . 18634 1 113 . 1 1 10 10 LYS CA C 13 56.895 0.3 . 1 . . . . A 10 LYS CA . 18634 1 114 . 1 1 10 10 LYS CB C 13 28.163 0.3 . 1 . . . . A 10 LYS CB . 18634 1 115 . 1 1 10 10 LYS CG C 13 24.696 0.3 . 1 . . . . A 10 LYS CG . 18634 1 116 . 1 1 10 10 LYS CD C 13 28.804 0.3 . 1 . . . . A 10 LYS CD . 18634 1 117 . 1 1 10 10 LYS CE C 13 41.602 0.3 . 1 . . . . A 10 LYS CE . 18634 1 118 . 1 1 10 10 LYS N N 15 111.341 0.3 . 1 . . . . A 10 LYS N . 18634 1 119 . 1 1 11 11 GLY H H 1 7.979 0.020 . 1 . . . . A 11 GLY H . 18634 1 120 . 1 1 11 11 GLY HA2 H 1 4.716 0.020 . 2 . . . . A 11 GLY HA2 . 18634 1 121 . 1 1 11 11 GLY HA3 H 1 3.344 0.020 . 2 . . . . A 11 GLY HA3 . 18634 1 122 . 1 1 11 11 GLY C C 13 173.371 0.3 . 1 . . . . A 11 GLY C . 18634 1 123 . 1 1 11 11 GLY CA C 13 43.347 0.3 . 1 . . . . A 11 GLY CA . 18634 1 124 . 1 1 11 11 GLY N N 15 104.812 0.3 . 1 . . . . A 11 GLY N . 18634 1 125 . 1 1 12 12 THR H H 1 8.536 0.020 . 1 . . . . A 12 THR H . 18634 1 126 . 1 1 12 12 THR HA H 1 4.383 0.020 . 1 . . . . A 12 THR HA . 18634 1 127 . 1 1 12 12 THR HB H 1 3.873 0.020 . 1 . . . . A 12 THR HB . 18634 1 128 . 1 1 12 12 THR HG21 H 1 1.194 0.020 . 1 . . . . A 12 THR HG2 . 18634 1 129 . 1 1 12 12 THR HG22 H 1 1.194 0.020 . 1 . . . . A 12 THR HG2 . 18634 1 130 . 1 1 12 12 THR HG23 H 1 1.194 0.020 . 1 . . . . A 12 THR HG2 . 18634 1 131 . 1 1 12 12 THR C C 13 173.276 0.3 . 1 . . . . A 12 THR C . 18634 1 132 . 1 1 12 12 THR CA C 13 61.361 0.3 . 1 . . . . A 12 THR CA . 18634 1 133 . 1 1 12 12 THR CB C 13 71.796 0.3 . 1 . . . . A 12 THR CB . 18634 1 134 . 1 1 12 12 THR CG2 C 13 21.273 0.3 . 1 . . . . A 12 THR CG2 . 18634 1 135 . 1 1 12 12 THR N N 15 112.873 0.3 . 1 . . . . A 12 THR N . 18634 1 136 . 1 1 13 13 CYS H H 1 8.925 0.020 . 1 . . . . A 13 CYS H . 18634 1 137 . 1 1 13 13 CYS HA H 1 5.574 0.020 . 1 . . . . A 13 CYS HA . 18634 1 138 . 1 1 13 13 CYS HB2 H 1 3.089 0.020 . 2 . . . . A 13 CYS HB2 . 18634 1 139 . 1 1 13 13 CYS HB3 H 1 2.776 0.020 . 2 . . . . A 13 CYS HB3 . 18634 1 140 . 1 1 13 13 CYS C C 13 174.596 0.3 . 1 . . . . A 13 CYS C . 18634 1 141 . 1 1 13 13 CYS CA C 13 53.669 0.3 . 1 . . . . A 13 CYS CA . 18634 1 142 . 1 1 13 13 CYS CB C 13 41.165 0.3 . 1 . . . . A 13 CYS CB . 18634 1 143 . 1 1 13 13 CYS N N 15 124.742 0.3 . 1 . . . . A 13 CYS N . 18634 1 144 . 1 1 14 14 LYS H H 1 9.808 0.020 . 1 . . . . A 14 LYS H . 18634 1 145 . 1 1 14 14 LYS HA H 1 4.798 0.020 . 1 . . . . A 14 LYS HA . 18634 1 146 . 1 1 14 14 LYS HB2 H 1 2.048 0.020 . 2 . . . . A 14 LYS HB2 . 18634 1 147 . 1 1 14 14 LYS HB3 H 1 1.691 0.020 . 2 . . . . A 14 LYS HB3 . 18634 1 148 . 1 1 14 14 LYS HG2 H 1 1.324 0.020 . 2 . . . . A 14 LYS HG2 . 18634 1 149 . 1 1 14 14 LYS HG3 H 1 1.295 0.020 . 2 . . . . A 14 LYS HG3 . 18634 1 150 . 1 1 14 14 LYS HE2 H 1 2.898 0.020 . 2 . . . . A 14 LYS HE2 . 18634 1 151 . 1 1 14 14 LYS HE3 H 1 2.782 0.020 . 2 . . . . A 14 LYS HE3 . 18634 1 152 . 1 1 14 14 LYS C C 13 175.428 0.3 . 1 . . . . A 14 LYS C . 18634 1 153 . 1 1 14 14 LYS CA C 13 55.168 0.3 . 1 . . . . A 14 LYS CA . 18634 1 154 . 1 1 14 14 LYS CB C 13 37.035 0.3 . 1 . . . . A 14 LYS CB . 18634 1 155 . 1 1 14 14 LYS CG C 13 24.398 0.3 . 1 . . . . A 14 LYS CG . 18634 1 156 . 1 1 14 14 LYS CE C 13 41.433 0.3 . 1 . . . . A 14 LYS CE . 18634 1 157 . 1 1 14 14 LYS N N 15 123.415 0.3 . 1 . . . . A 14 LYS N . 18634 1 158 . 1 1 15 15 ASN H H 1 8.983 0.020 . 1 . . . . A 15 ASN H . 18634 1 159 . 1 1 15 15 ASN HA H 1 4.428 0.020 . 1 . . . . A 15 ASN HA . 18634 1 160 . 1 1 15 15 ASN HB2 H 1 2.787 0.020 . 1 . . . . A 15 ASN HB2 . 18634 1 161 . 1 1 15 15 ASN HD21 H 1 7.873 0.020 . 1 . . . . A 15 ASN HD21 . 18634 1 162 . 1 1 15 15 ASN HD22 H 1 7.111 0.020 . 1 . . . . A 15 ASN HD22 . 18634 1 163 . 1 1 15 15 ASN C C 13 174.925 0.3 . 1 . . . . A 15 ASN C . 18634 1 164 . 1 1 15 15 ASN CA C 13 56.713 0.3 . 1 . . . . A 15 ASN CA . 18634 1 165 . 1 1 15 15 ASN CB C 13 38.173 0.3 . 1 . . . . A 15 ASN CB . 18634 1 166 . 1 1 15 15 ASN N N 15 119.047 0.3 . 1 . . . . A 15 ASN N . 18634 1 167 . 1 1 15 15 ASN ND2 N 15 113.209 0.3 . 1 . . . . A 15 ASN ND2 . 18634 1 168 . 1 1 16 16 ASN H H 1 7.585 0.020 . 1 . . . . A 16 ASN H . 18634 1 169 . 1 1 16 16 ASN HA H 1 4.680 0.020 . 1 . . . . A 16 ASN HA . 18634 1 170 . 1 1 16 16 ASN HB2 H 1 2.551 0.020 . 2 . . . . A 16 ASN HB2 . 18634 1 171 . 1 1 16 16 ASN HB3 H 1 2.613 0.020 . 2 . . . . A 16 ASN HB3 . 18634 1 172 . 1 1 16 16 ASN HD21 H 1 7.559 0.020 . 1 . . . . A 16 ASN HD21 . 18634 1 173 . 1 1 16 16 ASN HD22 H 1 6.935 0.020 . 1 . . . . A 16 ASN HD22 . 18634 1 174 . 1 1 16 16 ASN C C 13 173.364 0.3 . 1 . . . . A 16 ASN C . 18634 1 175 . 1 1 16 16 ASN CA C 13 52.914 0.3 . 1 . . . . A 16 ASN CA . 18634 1 176 . 1 1 16 16 ASN CB C 13 41.971 0.3 . 1 . . . . A 16 ASN CB . 18634 1 177 . 1 1 16 16 ASN N N 15 112.118 0.3 . 1 . . . . A 16 ASN N . 18634 1 178 . 1 1 16 16 ASN ND2 N 15 114.496 0.3 . 1 . . . . A 16 ASN ND2 . 18634 1 179 . 1 1 17 17 CYS H H 1 8.808 0.020 . 1 . . . . A 17 CYS H . 18634 1 180 . 1 1 17 17 CYS HA H 1 4.926 0.020 . 1 . . . . A 17 CYS HA . 18634 1 181 . 1 1 17 17 CYS HB2 H 1 3.184 0.020 . 2 . . . . A 17 CYS HB2 . 18634 1 182 . 1 1 17 17 CYS HB3 H 1 2.745 0.020 . 2 . . . . A 17 CYS HB3 . 18634 1 183 . 1 1 17 17 CYS C C 13 175.705 0.3 . 1 . . . . A 17 CYS C . 18634 1 184 . 1 1 17 17 CYS CA C 13 52.163 0.3 . 1 . . . . A 17 CYS CA . 18634 1 185 . 1 1 17 17 CYS CB C 13 34.357 0.3 . 1 . . . . A 17 CYS CB . 18634 1 186 . 1 1 17 17 CYS N N 15 119.500 0.3 . 1 . . . . A 17 CYS N . 18634 1 187 . 1 1 18 18 GLY H H 1 9.632 0.020 . 1 . . . . A 18 GLY H . 18634 1 188 . 1 1 18 18 GLY HA2 H 1 4.324 0.020 . 2 . . . . A 18 GLY HA2 . 18634 1 189 . 1 1 18 18 GLY HA3 H 1 3.721 0.020 . 2 . . . . A 18 GLY HA3 . 18634 1 190 . 1 1 18 18 GLY C C 13 174.103 0.3 . 1 . . . . A 18 GLY C . 18634 1 191 . 1 1 18 18 GLY CA C 13 43.613 0.3 . 1 . . . . A 18 GLY CA . 18634 1 192 . 1 1 18 18 GLY N N 15 111.712 0.3 . 1 . . . . A 18 GLY N . 18634 1 193 . 1 1 19 19 LYS H H 1 8.473 0.020 . 1 . . . . A 19 LYS H . 18634 1 194 . 1 1 19 19 LYS HA H 1 4.088 0.020 . 1 . . . . A 19 LYS HA . 18634 1 195 . 1 1 19 19 LYS HB2 H 1 1.809 0.020 . 2 . . . . A 19 LYS HB2 . 18634 1 196 . 1 1 19 19 LYS HB3 H 1 1.767 0.020 . 2 . . . . A 19 LYS HB3 . 18634 1 197 . 1 1 19 19 LYS HG2 H 1 1.480 0.020 . 1 . . . . A 19 LYS HG2 . 18634 1 198 . 1 1 19 19 LYS HD2 H 1 1.594 0.020 . 1 . . . . A 19 LYS HD2 . 18634 1 199 . 1 1 19 19 LYS HE2 H 1 2.983 0.020 . 1 . . . . A 19 LYS HE2 . 18634 1 200 . 1 1 19 19 LYS C C 13 177.157 0.3 . 1 . . . . A 19 LYS C . 18634 1 201 . 1 1 19 19 LYS CA C 13 58.046 0.3 . 1 . . . . A 19 LYS CA . 18634 1 202 . 1 1 19 19 LYS CB C 13 31.998 0.3 . 1 . . . . A 19 LYS CB . 18634 1 203 . 1 1 19 19 LYS CG C 13 24.463 0.3 . 1 . . . . A 19 LYS CG . 18634 1 204 . 1 1 19 19 LYS CD C 13 29.099 0.3 . 1 . . . . A 19 LYS CD . 18634 1 205 . 1 1 19 19 LYS CE C 13 41.877 0.3 . 1 . . . . A 19 LYS CE . 18634 1 206 . 1 1 19 19 LYS N N 15 119.559 0.3 . 1 . . . . A 19 LYS N . 18634 1 207 . 1 1 20 20 ASN H H 1 8.761 0.020 . 1 . . . . A 20 ASN H . 18634 1 208 . 1 1 20 20 ASN HA H 1 4.688 0.020 . 1 . . . . A 20 ASN HA . 18634 1 209 . 1 1 20 20 ASN HB2 H 1 3.019 0.020 . 2 . . . . A 20 ASN HB2 . 18634 1 210 . 1 1 20 20 ASN HB3 H 1 2.952 0.020 . 2 . . . . A 20 ASN HB3 . 18634 1 211 . 1 1 20 20 ASN HD21 H 1 7.657 0.020 . 1 . . . . A 20 ASN HD21 . 18634 1 212 . 1 1 20 20 ASN HD22 H 1 6.971 0.020 . 1 . . . . A 20 ASN HD22 . 18634 1 213 . 1 1 20 20 ASN C C 13 173.531 0.3 . 1 . . . . A 20 ASN C . 18634 1 214 . 1 1 20 20 ASN CA C 13 52.863 0.3 . 1 . . . . A 20 ASN CA . 18634 1 215 . 1 1 20 20 ASN CB C 13 37.483 0.3 . 1 . . . . A 20 ASN CB . 18634 1 216 . 1 1 20 20 ASN N N 15 116.264 0.3 . 1 . . . . A 20 ASN N . 18634 1 217 . 1 1 20 20 ASN ND2 N 15 112.690 0.3 . 1 . . . . A 20 ASN ND2 . 18634 1 218 . 1 1 21 21 GLU H H 1 7.528 0.020 . 1 . . . . A 21 GLU H . 18634 1 219 . 1 1 21 21 GLU HA H 1 5.003 0.020 . 1 . . . . A 21 GLU HA . 18634 1 220 . 1 1 21 21 GLU HB2 H 1 2.129 0.020 . 2 . . . . A 21 GLU HB2 . 18634 1 221 . 1 1 21 21 GLU HB3 H 1 1.582 0.020 . 2 . . . . A 21 GLU HB3 . 18634 1 222 . 1 1 21 21 GLU HG2 H 1 1.845 0.020 . 1 . . . . A 21 GLU HG2 . 18634 1 223 . 1 1 21 21 GLU C C 13 174.510 0.3 . 1 . . . . A 21 GLU C . 18634 1 224 . 1 1 21 21 GLU CA C 13 54.030 0.3 . 1 . . . . A 21 GLU CA . 18634 1 225 . 1 1 21 21 GLU CB C 13 33.993 0.3 . 1 . . . . A 21 GLU CB . 18634 1 226 . 1 1 21 21 GLU CG C 13 36.162 0.3 . 1 . . . . A 21 GLU CG . 18634 1 227 . 1 1 21 21 GLU N N 15 115.857 0.3 . 1 . . . . A 21 GLU N . 18634 1 228 . 1 1 22 22 GLU H H 1 9.041 0.020 . 1 . . . . A 22 GLU H . 18634 1 229 . 1 1 22 22 GLU HA H 1 4.723 0.020 . 1 . . . . A 22 GLU HA . 18634 1 230 . 1 1 22 22 GLU HB2 H 1 1.895 0.020 . 2 . . . . A 22 GLU HB2 . 18634 1 231 . 1 1 22 22 GLU HB3 H 1 1.793 0.020 . 2 . . . . A 22 GLU HB3 . 18634 1 232 . 1 1 22 22 GLU HG2 H 1 2.180 0.020 . 1 . . . . A 22 GLU HG2 . 18634 1 233 . 1 1 22 22 GLU C C 13 174.187 0.3 . 1 . . . . A 22 GLU C . 18634 1 234 . 1 1 22 22 GLU CA C 13 52.898 0.3 . 1 . . . . A 22 GLU CA . 18634 1 235 . 1 1 22 22 GLU CB C 13 32.277 0.3 . 1 . . . . A 22 GLU CB . 18634 1 236 . 1 1 22 22 GLU CG C 13 34.639 0.3 . 1 . . . . A 22 GLU CG . 18634 1 237 . 1 1 22 22 GLU N N 15 118.077 0.3 . 1 . . . . A 22 GLU N . 18634 1 238 . 1 1 23 23 LEU H H 1 8.601 0.020 . 1 . . . . A 23 LEU H . 18634 1 239 . 1 1 23 23 LEU HA H 1 4.709 0.020 . 1 . . . . A 23 LEU HA . 18634 1 240 . 1 1 23 23 LEU HB2 H 1 1.886 0.020 . 2 . . . . A 23 LEU HB2 . 18634 1 241 . 1 1 23 23 LEU HB3 H 1 1.505 0.020 . 2 . . . . A 23 LEU HB3 . 18634 1 242 . 1 1 23 23 LEU HG H 1 1.455 0.020 . 1 . . . . A 23 LEU HG . 18634 1 243 . 1 1 23 23 LEU HD11 H 1 0.999 0.020 . 1 . . . . A 23 LEU HD1 . 18634 1 244 . 1 1 23 23 LEU HD12 H 1 0.999 0.020 . 1 . . . . A 23 LEU HD1 . 18634 1 245 . 1 1 23 23 LEU HD13 H 1 0.999 0.020 . 1 . . . . A 23 LEU HD1 . 18634 1 246 . 1 1 23 23 LEU HD21 H 1 0.829 0.020 . 1 . . . . A 23 LEU HD2 . 18634 1 247 . 1 1 23 23 LEU HD22 H 1 0.829 0.020 . 1 . . . . A 23 LEU HD2 . 18634 1 248 . 1 1 23 23 LEU HD23 H 1 0.829 0.020 . 1 . . . . A 23 LEU HD2 . 18634 1 249 . 1 1 23 23 LEU C C 13 177.413 0.3 . 1 . . . . A 23 LEU C . 18634 1 250 . 1 1 23 23 LEU CA C 13 55.276 0.3 . 1 . . . . A 23 LEU CA . 18634 1 251 . 1 1 23 23 LEU CB C 13 41.991 0.3 . 1 . . . . A 23 LEU CB . 18634 1 252 . 1 1 23 23 LEU CG C 13 27.365 0.3 . 1 . . . . A 23 LEU CG . 18634 1 253 . 1 1 23 23 LEU CD1 C 13 25.630 0.3 . 1 . . . . A 23 LEU CD1 . 18634 1 254 . 1 1 23 23 LEU CD2 C 13 25.076 0.3 . 1 . . . . A 23 LEU CD2 . 18634 1 255 . 1 1 23 23 LEU N N 15 126.309 0.3 . 1 . . . . A 23 LEU N . 18634 1 256 . 1 1 24 24 ILE H H 1 8.721 0.020 . 1 . . . . A 24 ILE H . 18634 1 257 . 1 1 24 24 ILE HA H 1 4.653 0.020 . 1 . . . . A 24 ILE HA . 18634 1 258 . 1 1 24 24 ILE HB H 1 1.914 0.020 . 1 . . . . A 24 ILE HB . 18634 1 259 . 1 1 24 24 ILE HG12 H 1 1.130 0.020 . 1 . . . . A 24 ILE HG12 . 18634 1 260 . 1 1 24 24 ILE HG21 H 1 0.828 0.020 . 1 . . . . A 24 ILE HG2 . 18634 1 261 . 1 1 24 24 ILE HG22 H 1 0.828 0.020 . 1 . . . . A 24 ILE HG2 . 18634 1 262 . 1 1 24 24 ILE HG23 H 1 0.828 0.020 . 1 . . . . A 24 ILE HG2 . 18634 1 263 . 1 1 24 24 ILE HD11 H 1 0.783 0.020 . 1 . . . . A 24 ILE HD1 . 18634 1 264 . 1 1 24 24 ILE HD12 H 1 0.783 0.020 . 1 . . . . A 24 ILE HD1 . 18634 1 265 . 1 1 24 24 ILE HD13 H 1 0.783 0.020 . 1 . . . . A 24 ILE HD1 . 18634 1 266 . 1 1 24 24 ILE C C 13 174.700 0.3 . 1 . . . . A 24 ILE C . 18634 1 267 . 1 1 24 24 ILE CA C 13 60.479 0.3 . 1 . . . . A 24 ILE CA . 18634 1 268 . 1 1 24 24 ILE CB C 13 40.046 0.3 . 1 . . . . A 24 ILE CB . 18634 1 269 . 1 1 24 24 ILE CG1 C 13 25.978 0.3 . 1 . . . . A 24 ILE CG1 . 18634 1 270 . 1 1 24 24 ILE CG2 C 13 17.818 0.3 . 1 . . . . A 24 ILE CG2 . 18634 1 271 . 1 1 24 24 ILE CD1 C 13 15.229 0.3 . 1 . . . . A 24 ILE CD1 . 18634 1 272 . 1 1 24 24 ILE N N 15 121.545 0.3 . 1 . . . . A 24 ILE N . 18634 1 273 . 1 1 25 25 ALA H H 1 7.958 0.020 . 1 . . . . A 25 ALA H . 18634 1 274 . 1 1 25 25 ALA HA H 1 4.423 0.020 . 1 . . . . A 25 ALA HA . 18634 1 275 . 1 1 25 25 ALA HB1 H 1 1.334 0.020 . 1 . . . . A 25 ALA HB . 18634 1 276 . 1 1 25 25 ALA HB2 H 1 1.334 0.020 . 1 . . . . A 25 ALA HB . 18634 1 277 . 1 1 25 25 ALA HB3 H 1 1.334 0.020 . 1 . . . . A 25 ALA HB . 18634 1 278 . 1 1 25 25 ALA C C 13 174.240 0.3 . 1 . . . . A 25 ALA C . 18634 1 279 . 1 1 25 25 ALA CA C 13 51.246 0.3 . 1 . . . . A 25 ALA CA . 18634 1 280 . 1 1 25 25 ALA CB C 13 19.667 0.3 . 1 . . . . A 25 ALA CB . 18634 1 281 . 1 1 25 25 ALA N N 15 120.819 0.3 . 1 . . . . A 25 ALA N . 18634 1 282 . 1 1 26 26 LEU H H 1 8.484 0.020 . 1 . . . . A 26 LEU H . 18634 1 283 . 1 1 26 26 LEU HA H 1 4.779 0.020 . 1 . . . . A 26 LEU HA . 18634 1 284 . 1 1 26 26 LEU HB2 H 1 1.660 0.020 . 2 . . . . A 26 LEU HB2 . 18634 1 285 . 1 1 26 26 LEU HB3 H 1 1.640 0.020 . 2 . . . . A 26 LEU HB3 . 18634 1 286 . 1 1 26 26 LEU HG H 1 1.373 0.020 . 1 . . . . A 26 LEU HG . 18634 1 287 . 1 1 26 26 LEU HD11 H 1 0.808 0.020 . 1 . . . . A 26 LEU HD1 . 18634 1 288 . 1 1 26 26 LEU HD12 H 1 0.808 0.020 . 1 . . . . A 26 LEU HD1 . 18634 1 289 . 1 1 26 26 LEU HD13 H 1 0.808 0.020 . 1 . . . . A 26 LEU HD1 . 18634 1 290 . 1 1 26 26 LEU HD21 H 1 0.899 0.020 . 1 . . . . A 26 LEU HD2 . 18634 1 291 . 1 1 26 26 LEU HD22 H 1 0.899 0.020 . 1 . . . . A 26 LEU HD2 . 18634 1 292 . 1 1 26 26 LEU HD23 H 1 0.899 0.020 . 1 . . . . A 26 LEU HD2 . 18634 1 293 . 1 1 26 26 LEU C C 13 177.907 0.3 . 1 . . . . A 26 LEU C . 18634 1 294 . 1 1 26 26 LEU CA C 13 54.073 0.3 . 1 . . . . A 26 LEU CA . 18634 1 295 . 1 1 26 26 LEU CB C 13 42.299 0.3 . 1 . . . . A 26 LEU CB . 18634 1 296 . 1 1 26 26 LEU CD1 C 13 24.702 0.3 . 1 . . . . A 26 LEU CD1 . 18634 1 297 . 1 1 26 26 LEU CD2 C 13 25.329 0.3 . 1 . . . . A 26 LEU CD2 . 18634 1 298 . 1 1 26 26 LEU N N 15 118.218 0.3 . 1 . . . . A 26 LEU N . 18634 1 299 . 1 1 27 27 CYS H H 1 8.112 0.020 . 1 . . . . A 27 CYS H . 18634 1 300 . 1 1 27 27 CYS HA H 1 4.878 0.020 . 1 . . . . A 27 CYS HA . 18634 1 301 . 1 1 27 27 CYS HB2 H 1 3.415 0.020 . 2 . . . . A 27 CYS HB2 . 18634 1 302 . 1 1 27 27 CYS HB3 H 1 3.315 0.020 . 2 . . . . A 27 CYS HB3 . 18634 1 303 . 1 1 27 27 CYS C C 13 173.120 0.3 . 1 . . . . A 27 CYS C . 18634 1 304 . 1 1 27 27 CYS CA C 13 55.359 0.3 . 1 . . . . A 27 CYS CA . 18634 1 305 . 1 1 27 27 CYS CB C 13 47.160 0.3 . 1 . . . . A 27 CYS CB . 18634 1 306 . 1 1 27 27 CYS N N 15 117.671 0.3 . 1 . . . . A 27 CYS N . 18634 1 307 . 1 1 28 28 GLN H H 1 8.723 0.020 . 1 . . . . A 28 GLN H . 18634 1 308 . 1 1 28 28 GLN HA H 1 4.223 0.020 . 1 . . . . A 28 GLN HA . 18634 1 309 . 1 1 28 28 GLN HB2 H 1 2.240 0.020 . 2 . . . . A 28 GLN HB2 . 18634 1 310 . 1 1 28 28 GLN HB3 H 1 2.088 0.020 . 2 . . . . A 28 GLN HB3 . 18634 1 311 . 1 1 28 28 GLN HG2 H 1 2.483 0.020 . 2 . . . . A 28 GLN HG2 . 18634 1 312 . 1 1 28 28 GLN HG3 H 1 2.442 0.020 . 2 . . . . A 28 GLN HG3 . 18634 1 313 . 1 1 28 28 GLN C C 13 175.009 0.3 . 1 . . . . A 28 GLN C . 18634 1 314 . 1 1 28 28 GLN CA C 13 56.521 0.3 . 1 . . . . A 28 GLN CA . 18634 1 315 . 1 1 28 28 GLN CB C 13 28.901 0.3 . 1 . . . . A 28 GLN CB . 18634 1 316 . 1 1 28 28 GLN CG C 13 33.903 0.3 . 1 . . . . A 28 GLN CG . 18634 1 317 . 1 1 28 28 GLN N N 15 118.085 0.3 . 1 . . . . A 28 GLN N . 18634 1 318 . 1 1 29 29 LYS H H 1 8.700 0.020 . 1 . . . . A 29 LYS H . 18634 1 319 . 1 1 29 29 LYS HA H 1 3.877 0.020 . 1 . . . . A 29 LYS HA . 18634 1 320 . 1 1 29 29 LYS HB2 H 1 1.841 0.020 . 2 . . . . A 29 LYS HB2 . 18634 1 321 . 1 1 29 29 LYS HB3 H 1 1.877 0.020 . 2 . . . . A 29 LYS HB3 . 18634 1 322 . 1 1 29 29 LYS HG2 H 1 1.340 0.020 . 1 . . . . A 29 LYS HG2 . 18634 1 323 . 1 1 29 29 LYS HD2 H 1 1.604 0.020 . 2 . . . . A 29 LYS HD2 . 18634 1 324 . 1 1 29 29 LYS HD3 H 1 1.542 0.020 . 2 . . . . A 29 LYS HD3 . 18634 1 325 . 1 1 29 29 LYS HE2 H 1 3.008 0.020 . 2 . . . . A 29 LYS HE2 . 18634 1 326 . 1 1 29 29 LYS HE3 H 1 2.929 0.020 . 2 . . . . A 29 LYS HE3 . 18634 1 327 . 1 1 29 29 LYS C C 13 176.056 0.3 . 1 . . . . A 29 LYS C . 18634 1 328 . 1 1 29 29 LYS CA C 13 57.308 0.3 . 1 . . . . A 29 LYS CA . 18634 1 329 . 1 1 29 29 LYS CB C 13 29.695 0.3 . 1 . . . . A 29 LYS CB . 18634 1 330 . 1 1 29 29 LYS CG C 13 25.157 0.3 . 1 . . . . A 29 LYS CG . 18634 1 331 . 1 1 29 29 LYS CD C 13 28.964 0.3 . 1 . . . . A 29 LYS CD . 18634 1 332 . 1 1 29 29 LYS CE C 13 41.833 0.3 . 1 . . . . A 29 LYS CE . 18634 1 333 . 1 1 29 29 LYS N N 15 114.342 0.3 . 1 . . . . A 29 LYS N . 18634 1 334 . 1 1 30 30 SER H H 1 8.296 0.020 . 1 . . . . A 30 SER H . 18634 1 335 . 1 1 30 30 SER HA H 1 4.187 0.020 . 1 . . . . A 30 SER HA . 18634 1 336 . 1 1 30 30 SER HB2 H 1 3.924 0.020 . 1 . . . . A 30 SER HB2 . 18634 1 337 . 1 1 30 30 SER C C 13 174.152 0.3 . 1 . . . . A 30 SER C . 18634 1 338 . 1 1 30 30 SER CA C 13 59.266 0.3 . 1 . . . . A 30 SER CA . 18634 1 339 . 1 1 30 30 SER CB C 13 62.216 0.3 . 1 . . . . A 30 SER CB . 18634 1 340 . 1 1 30 30 SER N N 15 108.905 0.3 . 1 . . . . A 30 SER N . 18634 1 341 . 1 1 31 31 LEU H H 1 7.241 0.020 . 1 . . . . A 31 LEU H . 18634 1 342 . 1 1 31 31 LEU HA H 1 4.463 0.020 . 1 . . . . A 31 LEU HA . 18634 1 343 . 1 1 31 31 LEU HB2 H 1 1.738 0.020 . 2 . . . . A 31 LEU HB2 . 18634 1 344 . 1 1 31 31 LEU HB3 H 1 1.223 0.020 . 2 . . . . A 31 LEU HB3 . 18634 1 345 . 1 1 31 31 LEU HG H 1 1.549 0.020 . 1 . . . . A 31 LEU HG . 18634 1 346 . 1 1 31 31 LEU HD11 H 1 0.611 0.020 . 1 . . . . A 31 LEU HD1 . 18634 1 347 . 1 1 31 31 LEU HD12 H 1 0.611 0.020 . 1 . . . . A 31 LEU HD1 . 18634 1 348 . 1 1 31 31 LEU HD13 H 1 0.611 0.020 . 1 . . . . A 31 LEU HD1 . 18634 1 349 . 1 1 31 31 LEU HD21 H 1 0.604 0.020 . 1 . . . . A 31 LEU HD2 . 18634 1 350 . 1 1 31 31 LEU HD22 H 1 0.604 0.020 . 1 . . . . A 31 LEU HD2 . 18634 1 351 . 1 1 31 31 LEU HD23 H 1 0.604 0.020 . 1 . . . . A 31 LEU HD2 . 18634 1 352 . 1 1 31 31 LEU C C 13 175.445 0.3 . 1 . . . . A 31 LEU C . 18634 1 353 . 1 1 31 31 LEU CA C 13 54.185 0.3 . 1 . . . . A 31 LEU CA . 18634 1 354 . 1 1 31 31 LEU CB C 13 42.472 0.3 . 1 . . . . A 31 LEU CB . 18634 1 355 . 1 1 31 31 LEU CG C 13 27.133 0.3 . 1 . . . . A 31 LEU CG . 18634 1 356 . 1 1 31 31 LEU CD1 C 13 25.242 0.3 . 1 . . . . A 31 LEU CD1 . 18634 1 357 . 1 1 31 31 LEU CD2 C 13 22.317 0.3 . 1 . . . . A 31 LEU CD2 . 18634 1 358 . 1 1 31 31 LEU N N 15 120.190 0.3 . 1 . . . . A 31 LEU N . 18634 1 359 . 1 1 32 32 LYS H H 1 9.005 0.020 . 1 . . . . A 32 LYS H . 18634 1 360 . 1 1 32 32 LYS HA H 1 4.336 0.020 . 1 . . . . A 32 LYS HA . 18634 1 361 . 1 1 32 32 LYS HB2 H 1 1.730 0.020 . 2 . . . . A 32 LYS HB2 . 18634 1 362 . 1 1 32 32 LYS HB3 H 1 1.650 0.020 . 2 . . . . A 32 LYS HB3 . 18634 1 363 . 1 1 32 32 LYS HG2 H 1 1.176 0.020 . 1 . . . . A 32 LYS HG2 . 18634 1 364 . 1 1 32 32 LYS HD2 H 1 1.511 0.020 . 2 . . . . A 32 LYS HD2 . 18634 1 365 . 1 1 32 32 LYS HD3 H 1 1.426 0.020 . 2 . . . . A 32 LYS HD3 . 18634 1 366 . 1 1 32 32 LYS HE2 H 1 2.959 0.020 . 2 . . . . A 32 LYS HE2 . 18634 1 367 . 1 1 32 32 LYS HE3 H 1 2.927 0.020 . 2 . . . . A 32 LYS HE3 . 18634 1 368 . 1 1 32 32 LYS C C 13 173.519 0.3 . 1 . . . . A 32 LYS C . 18634 1 369 . 1 1 32 32 LYS CA C 13 55.556 0.3 . 1 . . . . A 32 LYS CA . 18634 1 370 . 1 1 32 32 LYS CB C 13 34.285 0.3 . 1 . . . . A 32 LYS CB . 18634 1 371 . 1 1 32 32 LYS CG C 13 26.679 0.3 . 1 . . . . A 32 LYS CG . 18634 1 372 . 1 1 32 32 LYS CD C 13 24.661 0.3 . 1 . . . . A 32 LYS CD . 18634 1 373 . 1 1 32 32 LYS CE C 13 42.012 0.3 . 1 . . . . A 32 LYS CE . 18634 1 374 . 1 1 32 32 LYS N N 15 121.116 0.3 . 1 . . . . A 32 LYS N . 18634 1 375 . 1 1 33 33 CYS H H 1 8.608 0.020 . 1 . . . . A 33 CYS H . 18634 1 376 . 1 1 33 33 CYS HA H 1 4.869 0.020 . 1 . . . . A 33 CYS HA . 18634 1 377 . 1 1 33 33 CYS HB2 H 1 2.869 0.020 . 2 . . . . A 33 CYS HB2 . 18634 1 378 . 1 1 33 33 CYS HB3 H 1 2.518 0.020 . 2 . . . . A 33 CYS HB3 . 18634 1 379 . 1 1 33 33 CYS C C 13 173.079 0.3 . 1 . . . . A 33 CYS C . 18634 1 380 . 1 1 33 33 CYS CA C 13 55.180 0.3 . 1 . . . . A 33 CYS CA . 18634 1 381 . 1 1 33 33 CYS CB C 13 38.756 0.3 . 1 . . . . A 33 CYS CB . 18634 1 382 . 1 1 33 33 CYS N N 15 120.508 0.3 . 1 . . . . A 33 CYS N . 18634 1 383 . 1 1 34 34 CYS H H 1 8.906 0.020 . 1 . . . . A 34 CYS H . 18634 1 384 . 1 1 34 34 CYS HA H 1 5.572 0.020 . 1 . . . . A 34 CYS HA . 18634 1 385 . 1 1 34 34 CYS HB2 H 1 2.790 0.020 . 2 . . . . A 34 CYS HB2 . 18634 1 386 . 1 1 34 34 CYS HB3 H 1 2.552 0.020 . 2 . . . . A 34 CYS HB3 . 18634 1 387 . 1 1 34 34 CYS C C 13 174.423 0.3 . 1 . . . . A 34 CYS C . 18634 1 388 . 1 1 34 34 CYS CA C 13 53.412 0.3 . 1 . . . . A 34 CYS CA . 18634 1 389 . 1 1 34 34 CYS CB C 13 43.029 0.3 . 1 . . . . A 34 CYS CB . 18634 1 390 . 1 1 34 34 CYS N N 15 128.539 0.3 . 1 . . . . A 34 CYS N . 18634 1 391 . 1 1 35 35 ARG H H 1 9.292 0.020 . 1 . . . . A 35 ARG H . 18634 1 392 . 1 1 35 35 ARG HA H 1 5.039 0.020 . 1 . . . . A 35 ARG HA . 18634 1 393 . 1 1 35 35 ARG HB2 H 1 1.929 0.020 . 2 . . . . A 35 ARG HB2 . 18634 1 394 . 1 1 35 35 ARG HB3 H 1 1.500 0.020 . 2 . . . . A 35 ARG HB3 . 18634 1 395 . 1 1 35 35 ARG HG2 H 1 1.815 0.020 . 2 . . . . A 35 ARG HG2 . 18634 1 396 . 1 1 35 35 ARG HG3 H 1 1.801 0.020 . 2 . . . . A 35 ARG HG3 . 18634 1 397 . 1 1 35 35 ARG HD2 H 1 3.311 0.020 . 2 . . . . A 35 ARG HD2 . 18634 1 398 . 1 1 35 35 ARG HD3 H 1 3.081 0.020 . 2 . . . . A 35 ARG HD3 . 18634 1 399 . 1 1 35 35 ARG C C 13 174.660 0.3 . 1 . . . . A 35 ARG C . 18634 1 400 . 1 1 35 35 ARG CA C 13 54.819 0.3 . 1 . . . . A 35 ARG CA . 18634 1 401 . 1 1 35 35 ARG CB C 13 35.473 0.3 . 1 . . . . A 35 ARG CB . 18634 1 402 . 1 1 35 35 ARG CG C 13 25.832 0.3 . 1 . . . . A 35 ARG CG . 18634 1 403 . 1 1 35 35 ARG CD C 13 44.187 0.3 . 1 . . . . A 35 ARG CD . 18634 1 404 . 1 1 35 35 ARG N N 15 124.239 0.3 . 1 . . . . A 35 ARG N . 18634 1 405 . 1 1 36 36 THR H H 1 8.909 0.020 . 1 . . . . A 36 THR H . 18634 1 406 . 1 1 36 36 THR HA H 1 4.362 0.020 . 1 . . . . A 36 THR HA . 18634 1 407 . 1 1 36 36 THR HB H 1 4.076 0.020 . 1 . . . . A 36 THR HB . 18634 1 408 . 1 1 36 36 THR HG21 H 1 1.336 0.020 . 1 . . . . A 36 THR HG2 . 18634 1 409 . 1 1 36 36 THR HG22 H 1 1.336 0.020 . 1 . . . . A 36 THR HG2 . 18634 1 410 . 1 1 36 36 THR HG23 H 1 1.336 0.020 . 1 . . . . A 36 THR HG2 . 18634 1 411 . 1 1 36 36 THR C C 13 174.220 0.3 . 1 . . . . A 36 THR C . 18634 1 412 . 1 1 36 36 THR CA C 13 64.122 0.3 . 1 . . . . A 36 THR CA . 18634 1 413 . 1 1 36 36 THR CB C 13 69.080 0.3 . 1 . . . . A 36 THR CB . 18634 1 414 . 1 1 36 36 THR CG2 C 13 21.757 0.3 . 1 . . . . A 36 THR CG2 . 18634 1 415 . 1 1 36 36 THR N N 15 123.296 0.3 . 1 . . . . A 36 THR N . 18634 1 416 . 1 1 37 37 ILE H H 1 8.442 0.020 . 1 . . . . A 37 ILE H . 18634 1 417 . 1 1 37 37 ILE HA H 1 3.938 0.020 . 1 . . . . A 37 ILE HA . 18634 1 418 . 1 1 37 37 ILE HB H 1 1.668 0.020 . 1 . . . . A 37 ILE HB . 18634 1 419 . 1 1 37 37 ILE HG12 H 1 1.382 0.020 . 1 . . . . A 37 ILE HG12 . 18634 1 420 . 1 1 37 37 ILE HG21 H 1 0.846 0.020 . 1 . . . . A 37 ILE HG2 . 18634 1 421 . 1 1 37 37 ILE HG22 H 1 0.846 0.020 . 1 . . . . A 37 ILE HG2 . 18634 1 422 . 1 1 37 37 ILE HG23 H 1 0.846 0.020 . 1 . . . . A 37 ILE HG2 . 18634 1 423 . 1 1 37 37 ILE HD11 H 1 0.779 0.020 . 1 . . . . A 37 ILE HD1 . 18634 1 424 . 1 1 37 37 ILE HD12 H 1 0.779 0.020 . 1 . . . . A 37 ILE HD1 . 18634 1 425 . 1 1 37 37 ILE HD13 H 1 0.779 0.020 . 1 . . . . A 37 ILE HD1 . 18634 1 426 . 1 1 37 37 ILE C C 13 175.689 0.3 . 1 . . . . A 37 ILE C . 18634 1 427 . 1 1 37 37 ILE CA C 13 62.229 0.3 . 1 . . . . A 37 ILE CA . 18634 1 428 . 1 1 37 37 ILE CB C 13 38.449 0.3 . 1 . . . . A 37 ILE CB . 18634 1 429 . 1 1 37 37 ILE CG1 C 13 28.186 0.3 . 1 . . . . A 37 ILE CG1 . 18634 1 430 . 1 1 37 37 ILE CG2 C 13 17.091 0.3 . 1 . . . . A 37 ILE CG2 . 18634 1 431 . 1 1 37 37 ILE CD1 C 13 13.255 0.3 . 1 . . . . A 37 ILE CD1 . 18634 1 432 . 1 1 37 37 ILE N N 15 127.087 0.3 . 1 . . . . A 37 ILE N . 18634 1 433 . 1 1 38 38 GLN H H 1 8.533 0.020 . 1 . . . . A 38 GLN H . 18634 1 434 . 1 1 38 38 GLN HA H 1 4.668 0.020 . 1 . . . . A 38 GLN HA . 18634 1 435 . 1 1 38 38 GLN HB2 H 1 1.940 0.020 . 1 . . . . A 38 GLN HB2 . 18634 1 436 . 1 1 38 38 GLN HG2 H 1 2.389 0.020 . 2 . . . . A 38 GLN HG2 . 18634 1 437 . 1 1 38 38 GLN HG3 H 1 2.118 0.020 . 2 . . . . A 38 GLN HG3 . 18634 1 438 . 1 1 38 38 GLN CA C 13 53.000 0.3 . 1 . . . . A 38 GLN CA . 18634 1 439 . 1 1 38 38 GLN CB C 13 28.772 0.3 . 1 . . . . A 38 GLN CB . 18634 1 440 . 1 1 38 38 GLN N N 15 126.040 0.3 . 1 . . . . A 38 GLN N . 18634 1 441 . 1 1 39 39 PRO HA H 1 4.450 0.020 . 1 . . . . A 39 PRO HA . 18634 1 442 . 1 1 39 39 PRO HB2 H 1 2.330 0.020 . 2 . . . . A 39 PRO HB2 . 18634 1 443 . 1 1 39 39 PRO HB3 H 1 1.955 0.020 . 2 . . . . A 39 PRO HB3 . 18634 1 444 . 1 1 39 39 PRO HG2 H 1 2.055 0.020 . 2 . . . . A 39 PRO HG2 . 18634 1 445 . 1 1 39 39 PRO HG3 H 1 2.012 0.020 . 2 . . . . A 39 PRO HG3 . 18634 1 446 . 1 1 39 39 PRO HD2 H 1 3.849 0.020 . 2 . . . . A 39 PRO HD2 . 18634 1 447 . 1 1 39 39 PRO HD3 H 1 3.702 0.020 . 2 . . . . A 39 PRO HD3 . 18634 1 448 . 1 1 39 39 PRO C C 13 177.002 0.3 . 1 . . . . A 39 PRO C . 18634 1 449 . 1 1 39 39 PRO CA C 13 63.044 0.3 . 1 . . . . A 39 PRO CA . 18634 1 450 . 1 1 39 39 PRO CB C 13 31.878 0.3 . 1 . . . . A 39 PRO CB . 18634 1 451 . 1 1 39 39 PRO CG C 13 27.158 0.3 . 1 . . . . A 39 PRO CG . 18634 1 452 . 1 1 39 39 PRO CD C 13 50.406 0.3 . 1 . . . . A 39 PRO CD . 18634 1 453 . 1 1 40 40 SER H H 1 8.483 0.020 . 1 . . . . A 40 SER H . 18634 1 454 . 1 1 40 40 SER HA H 1 4.430 0.020 . 1 . . . . A 40 SER HA . 18634 1 455 . 1 1 40 40 SER HB2 H 1 3.906 0.020 . 2 . . . . A 40 SER HB2 . 18634 1 456 . 1 1 40 40 SER HB3 H 1 3.829 0.020 . 2 . . . . A 40 SER HB3 . 18634 1 457 . 1 1 40 40 SER C C 13 175.136 0.3 . 1 . . . . A 40 SER C . 18634 1 458 . 1 1 40 40 SER CA C 13 58.323 0.3 . 1 . . . . A 40 SER CA . 18634 1 459 . 1 1 40 40 SER CB C 13 63.715 0.3 . 1 . . . . A 40 SER CB . 18634 1 460 . 1 1 40 40 SER N N 15 116.156 0.3 . 1 . . . . A 40 SER N . 18634 1 461 . 1 1 41 41 GLY H H 1 8.484 0.020 . 1 . . . . A 41 GLY H . 18634 1 462 . 1 1 41 41 GLY HA2 H 1 3.981 0.020 . 2 . . . . A 41 GLY HA2 . 18634 1 463 . 1 1 41 41 GLY HA3 H 1 4.051 0.020 . 2 . . . . A 41 GLY HA3 . 18634 1 464 . 1 1 41 41 GLY C C 13 173.994 0.3 . 1 . . . . A 41 GLY C . 18634 1 465 . 1 1 41 41 GLY CA C 13 44.970 0.3 . 1 . . . . A 41 GLY CA . 18634 1 466 . 1 1 41 41 GLY N N 15 111.050 0.3 . 1 . . . . A 41 GLY N . 18634 1 467 . 1 1 42 42 SER H H 1 8.041 0.020 . 1 . . . . A 42 SER H . 18634 1 468 . 1 1 42 42 SER HA H 1 4.488 0.020 . 1 . . . . A 42 SER HA . 18634 1 469 . 1 1 42 42 SER HB2 H 1 3.833 0.020 . 1 . . . . A 42 SER HB2 . 18634 1 470 . 1 1 42 42 SER C C 13 174.086 0.3 . 1 . . . . A 42 SER C . 18634 1 471 . 1 1 42 42 SER CA C 13 57.926 0.3 . 1 . . . . A 42 SER CA . 18634 1 472 . 1 1 42 42 SER CB C 13 63.734 0.3 . 1 . . . . A 42 SER CB . 18634 1 473 . 1 1 42 42 SER N N 15 115.502 0.3 . 1 . . . . A 42 SER N . 18634 1 474 . 1 1 43 43 ILE H H 1 8.234 0.020 . 1 . . . . A 43 ILE H . 18634 1 475 . 1 1 43 43 ILE HA H 1 4.049 0.020 . 1 . . . . A 43 ILE HA . 18634 1 476 . 1 1 43 43 ILE HB H 1 1.895 0.020 . 1 . . . . A 43 ILE HB . 18634 1 477 . 1 1 43 43 ILE HG12 H 1 1.327 0.020 . 2 . . . . A 43 ILE HG12 . 18634 1 478 . 1 1 43 43 ILE HG13 H 1 1.129 0.020 . 2 . . . . A 43 ILE HG13 . 18634 1 479 . 1 1 43 43 ILE HG21 H 1 0.827 0.020 . 1 . . . . A 43 ILE HG2 . 18634 1 480 . 1 1 43 43 ILE HG22 H 1 0.827 0.020 . 1 . . . . A 43 ILE HG2 . 18634 1 481 . 1 1 43 43 ILE HG23 H 1 0.827 0.020 . 1 . . . . A 43 ILE HG2 . 18634 1 482 . 1 1 43 43 ILE HD11 H 1 0.869 0.020 . 1 . . . . A 43 ILE HD1 . 18634 1 483 . 1 1 43 43 ILE HD12 H 1 0.869 0.020 . 1 . . . . A 43 ILE HD1 . 18634 1 484 . 1 1 43 43 ILE HD13 H 1 0.869 0.020 . 1 . . . . A 43 ILE HD1 . 18634 1 485 . 1 1 43 43 ILE C C 13 175.900 0.3 . 1 . . . . A 43 ILE C . 18634 1 486 . 1 1 43 43 ILE CA C 13 62.197 0.3 . 1 . . . . A 43 ILE CA . 18634 1 487 . 1 1 43 43 ILE CB C 13 38.683 0.3 . 1 . . . . A 43 ILE CB . 18634 1 488 . 1 1 43 43 ILE CG1 C 13 25.507 0.3 . 1 . . . . A 43 ILE CG1 . 18634 1 489 . 1 1 43 43 ILE CG2 C 13 17.087 0.3 . 1 . . . . A 43 ILE CG2 . 18634 1 490 . 1 1 43 43 ILE CD1 C 13 12.546 0.3 . 1 . . . . A 43 ILE CD1 . 18634 1 491 . 1 1 43 43 ILE N N 15 122.733 0.3 . 1 . . . . A 43 ILE N . 18634 1 492 . 1 1 44 44 ILE H H 1 8.234 0.020 . 1 . . . . A 44 ILE H . 18634 1 493 . 1 1 44 44 ILE HA H 1 4.225 0.020 . 1 . . . . A 44 ILE HA . 18634 1 494 . 1 1 44 44 ILE HB H 1 1.895 0.020 . 1 . . . . A 44 ILE HB . 18634 1 495 . 1 1 44 44 ILE HG12 H 1 1.134 0.020 . 1 . . . . A 44 ILE HG12 . 18634 1 496 . 1 1 44 44 ILE HG21 H 1 0.914 0.020 . 1 . . . . A 44 ILE HG2 . 18634 1 497 . 1 1 44 44 ILE HG22 H 1 0.914 0.020 . 1 . . . . A 44 ILE HG2 . 18634 1 498 . 1 1 44 44 ILE HG23 H 1 0.914 0.020 . 1 . . . . A 44 ILE HG2 . 18634 1 499 . 1 1 44 44 ILE HD11 H 1 0.776 0.020 . 1 . . . . A 44 ILE HD1 . 18634 1 500 . 1 1 44 44 ILE HD12 H 1 0.776 0.020 . 1 . . . . A 44 ILE HD1 . 18634 1 501 . 1 1 44 44 ILE HD13 H 1 0.776 0.020 . 1 . . . . A 44 ILE HD1 . 18634 1 502 . 1 1 44 44 ILE C C 13 174.924 0.3 . 1 . . . . A 44 ILE C . 18634 1 503 . 1 1 44 44 ILE CA C 13 60.855 0.3 . 1 . . . . A 44 ILE CA . 18634 1 504 . 1 1 44 44 ILE CB C 13 38.406 0.3 . 1 . . . . A 44 ILE CB . 18634 1 505 . 1 1 44 44 ILE CG1 C 13 26.480 0.3 . 1 . . . . A 44 ILE CG1 . 18634 1 506 . 1 1 44 44 ILE CG2 C 13 17.357 0.3 . 1 . . . . A 44 ILE CG2 . 18634 1 507 . 1 1 44 44 ILE CD1 C 13 13.334 0.3 . 1 . . . . A 44 ILE CD1 . 18634 1 508 . 1 1 44 44 ILE N N 15 125.236 0.3 . 1 . . . . A 44 ILE N . 18634 1 509 . 1 1 45 45 ASP H H 1 7.951 0.020 . 1 . . . . A 45 ASP H . 18634 1 510 . 1 1 45 45 ASP HA H 1 4.239 0.020 . 1 . . . . A 45 ASP HA . 18634 1 511 . 1 1 45 45 ASP HB2 H 1 2.552 0.020 . 1 . . . . A 45 ASP HB2 . 18634 1 512 . 1 1 45 45 ASP CA C 13 54.578 0.3 . 1 . . . . A 45 ASP CA . 18634 1 513 . 1 1 45 45 ASP CB C 13 42.036 0.3 . 1 . . . . A 45 ASP CB . 18634 1 514 . 1 1 45 45 ASP N N 15 129.898 0.3 . 1 . . . . A 45 ASP N . 18634 1 stop_ save_