data_34006 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34006 _Entry.Title ; NMR Structure of Enterocin K1 in 50%/50% TFE/Water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-06 _Entry.Accession_date 2016-06-06 _Entry.Last_release_date 2016-06-16 _Entry.Original_release_date 2016-06-16 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 K. Ovchinnikov K. . . . 34006 2 P. Kristiansen P. E. . . 34006 3 D. Diep D. . . . 34006 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EntK1 . 34006 'Membrane interacting' . 34006 'STRUCTURE FROM CYANA 2.1' . 34006 'UNKNOWN FUNCTION' . 34006 antibiotic . 34006 bacteriocin . 34006 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34006 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 149 34006 '15N chemical shifts' 35 34006 '1H chemical shifts' 290 34006 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 . . 2017-05-11 2016-06-16 update BMRB 'update entry citation' 34006 1 . . 2017-05-11 2016-06-16 original author 'original release' 34006 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5L82 'BMRB Entry Tracking System' 34006 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34006 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.3389/fmicb.2017.00774 _Citation.PubMed_ID 28515717 _Citation.Full_citation . _Citation.Title ; The Leaderless Bacteriocin Enterocin K1 Is Highly Potent against Enterococcus faecium: A Study on Structure, Target Spectrum and Receptor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Front Microbiol' _Citation.Journal_name_full 'Frontiers in microbiology' _Citation.Journal_volume 8 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1664-302X _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 774 _Citation.Page_last 774 _Citation.Year 2017 _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 Kirill Ovchinnikov K. V. . . 34006 1 2 'Per Eugen' Kristiansen P. E. . . 34006 1 3 Daniel Straume D. . . . 34006 1 4 Marianne Jensen M. S. . . 34006 1 5 Tamara Aleksandrzak-Piekarczyk T. . . . 34006 1 6 Ingolf Nes I. F. . . 34006 1 7 Dzung Diep D. B. . . 34006 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34006 _Assembly.ID 1 _Assembly.Name 'Enterococcin K1' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34006 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34006 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Enterococcin K1' _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 ; MKFKFNPTGTIVKKLTQYEI AWFKNKHGYYPWEIPRC ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4572.396 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 34006 1 2 2 LYS . 34006 1 3 3 PHE . 34006 1 4 4 LYS . 34006 1 5 5 PHE . 34006 1 6 6 ASN . 34006 1 7 7 PRO . 34006 1 8 8 THR . 34006 1 9 9 GLY . 34006 1 10 10 THR . 34006 1 11 11 ILE . 34006 1 12 12 VAL . 34006 1 13 13 LYS . 34006 1 14 14 LYS . 34006 1 15 15 LEU . 34006 1 16 16 THR . 34006 1 17 17 GLN . 34006 1 18 18 TYR . 34006 1 19 19 GLU . 34006 1 20 20 ILE . 34006 1 21 21 ALA . 34006 1 22 22 TRP . 34006 1 23 23 PHE . 34006 1 24 24 LYS . 34006 1 25 25 ASN . 34006 1 26 26 LYS . 34006 1 27 27 HIS . 34006 1 28 28 GLY . 34006 1 29 29 TYR . 34006 1 30 30 TYR . 34006 1 31 31 PRO . 34006 1 32 32 TRP . 34006 1 33 33 GLU . 34006 1 34 34 ILE . 34006 1 35 35 PRO . 34006 1 36 36 ARG . 34006 1 37 37 CYS . 34006 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 . MET 1 1 34006 1 . LYS 2 2 34006 1 . PHE 3 3 34006 1 . LYS 4 4 34006 1 . PHE 5 5 34006 1 . ASN 6 6 34006 1 . PRO 7 7 34006 1 . THR 8 8 34006 1 . GLY 9 9 34006 1 . THR 10 10 34006 1 . ILE 11 11 34006 1 . VAL 12 12 34006 1 . LYS 13 13 34006 1 . LYS 14 14 34006 1 . LEU 15 15 34006 1 . THR 16 16 34006 1 . GLN 17 17 34006 1 . TYR 18 18 34006 1 . GLU 19 19 34006 1 . ILE 20 20 34006 1 . ALA 21 21 34006 1 . TRP 22 22 34006 1 . PHE 23 23 34006 1 . LYS 24 24 34006 1 . ASN 25 25 34006 1 . LYS 26 26 34006 1 . HIS 27 27 34006 1 . GLY 28 28 34006 1 . TYR 29 29 34006 1 . TYR 30 30 34006 1 . PRO 31 31 34006 1 . TRP 32 32 34006 1 . GLU 33 33 34006 1 . ILE 34 34 34006 1 . PRO 35 35 34006 1 . ARG 36 36 34006 1 . CYS 37 37 34006 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 34006 _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 . . organism . . . . . . . . . . . . . . . . . . . . . . 34006 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 34006 _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 . . . . . . . . . . . . . . . . . . 34006 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34006 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.0 mM Enterococcin K1, 50 % U-D TFE, 50 % H2O, 0.2 mM na DSS, trifluoroethanol/water' _Sample.Aggregate_sample_number . _Sample.Solvent_system trifluoroethanol/water _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 DSS na . . . . . . 0.2 . . mM . . . . 34006 1 2 'Enterococcin K1' 'natural abundance' 1 $assembly 1 $entity_1 . . 1.0 . . mM . . . . 34006 1 3 H2O 'natural abundance' . . . . . . 50 . . % . . . . 34006 1 4 TFE U-D . . . . . . 50 . . % . . . . 34006 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 34006 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 34006 1 pH 4 . pH 34006 1 pressure 1 . atm 34006 1 temperature 298 . K 34006 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34006 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 34006 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34006 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34006 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34006 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34006 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34006 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34006 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 34006 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34006 _Software.ID 4 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 34006 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 34006 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 34006 _Software.ID 5 _Software.Name xwinnmr _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34006 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34006 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34006 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 34006 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceII . 600 . . . 34006 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 34006 _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 '1H proton' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34006 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34006 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34006 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34006 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34006 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34006 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 34006 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'DSS used as internal standard set equal to 0.00 ppm for the protein peak. 13C and 15N were calculated based on frequency ratios' loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 34006 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34006 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 34006 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 34006 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.03 _Assigned_chem_shift_list.Chem_shift_15N_err 0.03 _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 '1H proton' . . . 34006 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 5 $software_5 . . 34006 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.155 0.01 . 1 . 2 . . 1 MET HA . 34006 1 2 . 1 1 1 1 MET HB2 H 1 2.149 0.01 . 1 . 4 . . 1 MET HB2 . 34006 1 3 . 1 1 1 1 MET HB3 H 1 2.149 0.01 . 1 . 401 . . 1 MET HB3 . 34006 1 4 . 1 1 1 1 MET HG2 H 1 2.515 0.01 . 1 . 6 . . 1 MET HG2 . 34006 1 5 . 1 1 1 1 MET HG3 H 1 2.570 0.01 . 1 . 7 . . 1 MET HG3 . 34006 1 6 . 1 1 1 1 MET HE1 H 1 2.121 0.01 . 1 . 8 . . 1 MET HE1 . 34006 1 7 . 1 1 1 1 MET HE2 H 1 2.121 0.01 . 1 . 8 . . 1 MET HE2 . 34006 1 8 . 1 1 1 1 MET HE3 H 1 2.121 0.01 . 1 . 8 . . 1 MET HE3 . 34006 1 9 . 1 1 1 1 MET CA C 13 59.332 0.03 . 1 . 1 . . 1 MET CA . 34006 1 10 . 1 1 1 1 MET CB C 13 32.522 0.03 . 1 . 3 . . 1 MET CB . 34006 1 11 . 1 1 1 1 MET CG C 13 30.741 0.03 . 1 . 5 . . 1 MET CG . 34006 1 12 . 1 1 1 1 MET CE C 13 16.164 0.03 . 1 . 9 . . 1 MET CE . 34006 1 13 . 1 1 2 2 LYS H H 1 8.506 0.01 . 1 . 11 . . 2 LYS H . 34006 1 14 . 1 1 2 2 LYS HA H 1 4.405 0.01 . 1 . 13 . . 2 LYS HA . 34006 1 15 . 1 1 2 2 LYS HB2 H 1 1.721 0.01 . 1 . 15 . . 2 LYS HB2 . 34006 1 16 . 1 1 2 2 LYS HB3 H 1 1.774 0.01 . 1 . 16 . . 2 LYS HB3 . 34006 1 17 . 1 1 2 2 LYS HG2 H 1 1.445 0.01 . 1 . 18 . . 2 LYS HG2 . 34006 1 18 . 1 1 2 2 LYS HG3 H 1 1.385 0.01 . 1 . 19 . . 2 LYS HG3 . 34006 1 19 . 1 1 2 2 LYS HD2 H 1 1.716 0.01 . 1 . 21 . . 2 LYS HD2 . 34006 1 20 . 1 1 2 2 LYS HD3 H 1 1.716 0.01 . 1 . 402 . . 2 LYS HD3 . 34006 1 21 . 1 1 2 2 LYS HE2 H 1 3.014 0.01 . 1 . 23 . . 2 LYS HE2 . 34006 1 22 . 1 1 2 2 LYS HE3 H 1 3.014 0.01 . 1 . 403 . . 2 LYS HE3 . 34006 1 23 . 1 1 2 2 LYS CA C 13 56.248 0.03 . 1 . 12 . . 2 LYS CA . 34006 1 24 . 1 1 2 2 LYS CB C 13 33.334 0.03 . 1 . 14 . . 2 LYS CB . 34006 1 25 . 1 1 2 2 LYS CG C 13 24.424 0.03 . 1 . 17 . . 2 LYS CG . 34006 1 26 . 1 1 2 2 LYS CD C 13 28.761 0.03 . 1 . 20 . . 2 LYS CD . 34006 1 27 . 1 1 2 2 LYS CE C 13 42.039 0.03 . 1 . 22 . . 2 LYS CE . 34006 1 28 . 1 1 2 2 LYS N N 15 123.484 0.03 . 1 . 10 . . 2 LYS N . 34006 1 29 . 1 1 3 3 PHE H H 1 8.051 0.01 . 1 . 25 . . 3 PHE H . 34006 1 30 . 1 1 3 3 PHE HA H 1 4.651 0.01 . 1 . 26 . . 3 PHE HA . 34006 1 31 . 1 1 3 3 PHE HB2 H 1 3.119 0.01 . 1 . 28 . . 3 PHE HB2 . 34006 1 32 . 1 1 3 3 PHE HB3 H 1 2.998 0.01 . 1 . 29 . . 3 PHE HB3 . 34006 1 33 . 1 1 3 3 PHE HD1 H 1 7.254 0.01 . 1 . 30 . . 3 PHE HD1 . 34006 1 34 . 1 1 3 3 PHE HD2 H 1 7.254 0.01 . 1 . 30 . . 3 PHE HD2 . 34006 1 35 . 1 1 3 3 PHE HE1 H 1 7.299 0.01 . 1 . 31 . . 3 PHE HE1 . 34006 1 36 . 1 1 3 3 PHE HE2 H 1 7.299 0.01 . 1 . 31 . . 3 PHE HE2 . 34006 1 37 . 1 1 3 3 PHE CB C 13 39.789 0.03 . 1 . 27 . . 3 PHE CB . 34006 1 38 . 1 1 3 3 PHE CD1 C 13 131.594 0.03 . 1 . 32 . . 3 PHE CD1 . 34006 1 39 . 1 1 3 3 PHE CD2 C 13 131.594 0.03 . 1 . 32 . . 3 PHE CD2 . 34006 1 40 . 1 1 3 3 PHE N N 15 119.628 0.03 . 1 . 24 . . 3 PHE N . 34006 1 41 . 1 1 4 4 LYS H H 1 8.001 0.01 . 1 . 34 . . 4 LYS H . 34006 1 42 . 1 1 4 4 LYS HA H 1 4.338 0.01 . 1 . 36 . . 4 LYS HA . 34006 1 43 . 1 1 4 4 LYS HB2 H 1 1.788 0.01 . 1 . 38 . . 4 LYS HB2 . 34006 1 44 . 1 1 4 4 LYS HB3 H 1 1.708 0.01 . 1 . 39 . . 4 LYS HB3 . 34006 1 45 . 1 1 4 4 LYS HG2 H 1 1.360 0.01 . 1 . 41 . . 4 LYS HG2 . 34006 1 46 . 1 1 4 4 LYS HG3 H 1 1.408 0.01 . 1 . 42 . . 4 LYS HG3 . 34006 1 47 . 1 1 4 4 LYS HD2 H 1 1.708 0.01 . 1 . 44 . . 4 LYS HD2 . 34006 1 48 . 1 1 4 4 LYS HD3 H 1 1.708 0.01 . 1 . 404 . . 4 LYS HD3 . 34006 1 49 . 1 1 4 4 LYS HE2 H 1 3.024 0.01 . 1 . 46 . . 4 LYS HE2 . 34006 1 50 . 1 1 4 4 LYS HE3 H 1 3.024 0.01 . 1 . 405 . . 4 LYS HE3 . 34006 1 51 . 1 1 4 4 LYS CA C 13 55.958 0.03 . 1 . 35 . . 4 LYS CA . 34006 1 52 . 1 1 4 4 LYS CB C 13 33.266 0.03 . 1 . 37 . . 4 LYS CB . 34006 1 53 . 1 1 4 4 LYS CG C 13 24.404 0.03 . 1 . 40 . . 4 LYS CG . 34006 1 54 . 1 1 4 4 LYS CD C 13 28.944 0.03 . 1 . 43 . . 4 LYS CD . 34006 1 55 . 1 1 4 4 LYS CE C 13 41.962 0.03 . 1 . 45 . . 4 LYS CE . 34006 1 56 . 1 1 4 4 LYS N N 15 122.270 0.03 . 1 . 33 . . 4 LYS N . 34006 1 57 . 1 1 5 5 PHE H H 1 7.880 0.01 . 1 . 48 . . 5 PHE H . 34006 1 58 . 1 1 5 5 PHE HA H 1 4.608 0.01 . 1 . 49 . . 5 PHE HA . 34006 1 59 . 1 1 5 5 PHE HB2 H 1 3.062 0.01 . 1 . 51 . . 5 PHE HB2 . 34006 1 60 . 1 1 5 5 PHE HB3 H 1 3.062 0.01 . 1 . 406 . . 5 PHE HB3 . 34006 1 61 . 1 1 5 5 PHE HD1 H 1 7.247 0.01 . 1 . 52 . . 5 PHE HD1 . 34006 1 62 . 1 1 5 5 PHE HD2 H 1 7.247 0.01 . 1 . 52 . . 5 PHE HD2 . 34006 1 63 . 1 1 5 5 PHE HE1 H 1 7.347 0.01 . 1 . 53 . . 5 PHE HE1 . 34006 1 64 . 1 1 5 5 PHE HE2 H 1 7.347 0.01 . 1 . 53 . . 5 PHE HE2 . 34006 1 65 . 1 1 5 5 PHE CB C 13 39.809 0.03 . 1 . 50 . . 5 PHE CB . 34006 1 66 . 1 1 5 5 PHE CD1 C 13 131.594 0.03 . 1 . 54 . . 5 PHE CD1 . 34006 1 67 . 1 1 5 5 PHE CD2 C 13 131.594 0.03 . 1 . 54 . . 5 PHE CD2 . 34006 1 68 . 1 1 5 5 PHE CE1 C 13 129.551 0.03 . 1 . 55 . . 5 PHE CE1 . 34006 1 69 . 1 1 5 5 PHE CE2 C 13 129.551 0.03 . 1 . 55 . . 5 PHE CE2 . 34006 1 70 . 1 1 5 5 PHE N N 15 120.790 0.03 . 1 . 47 . . 5 PHE N . 34006 1 71 . 1 1 6 6 ASN H H 1 8.099 0.01 . 1 . 57 . . 6 ASN H . 34006 1 72 . 1 1 6 6 ASN HA H 1 4.990 0.01 . 1 . 59 . . 6 ASN HA . 34006 1 73 . 1 1 6 6 ASN HB2 H 1 2.710 0.01 . 1 . 61 . . 6 ASN HB2 . 34006 1 74 . 1 1 6 6 ASN HB3 H 1 2.993 0.01 . 1 . 62 . . 6 ASN HB3 . 34006 1 75 . 1 1 6 6 ASN HD21 H 1 7.622 0.01 . 1 . 64 . . 6 ASN HD21 . 34006 1 76 . 1 1 6 6 ASN HD22 H 1 6.826 0.01 . 1 . 65 . . 6 ASN HD22 . 34006 1 77 . 1 1 6 6 ASN CA C 13 50.119 0.03 . 1 . 58 . . 6 ASN CA . 34006 1 78 . 1 1 6 6 ASN CB C 13 38.981 0.03 . 1 . 60 . . 6 ASN CB . 34006 1 79 . 1 1 6 6 ASN N N 15 121.225 0.03 . 1 . 56 . . 6 ASN N . 34006 1 80 . 1 1 6 6 ASN ND2 N 15 110.973 0.03 . 1 . 63 . . 6 ASN ND2 . 34006 1 81 . 1 1 7 7 PRO HA H 1 4.434 0.01 . 1 . 68 . . 7 PRO HA . 34006 1 82 . 1 1 7 7 PRO HB2 H 1 2.254 0.01 . 1 . 70 . . 7 PRO HB2 . 34006 1 83 . 1 1 7 7 PRO HB3 H 1 2.134 0.01 . 1 . 71 . . 7 PRO HB3 . 34006 1 84 . 1 1 7 7 PRO HG2 H 1 1.986 0.01 . 1 . 73 . . 7 PRO HG2 . 34006 1 85 . 1 1 7 7 PRO HG3 H 1 1.986 0.01 . 1 . 407 . . 7 PRO HG3 . 34006 1 86 . 1 1 7 7 PRO HD2 H 1 3.808 0.01 . 1 . 74 . . 7 PRO HD2 . 34006 1 87 . 1 1 7 7 PRO HD3 H 1 3.533 0.01 . 1 . 75 . . 7 PRO HD3 . 34006 1 88 . 1 1 7 7 PRO CA C 13 64.136 0.03 . 1 . 67 . . 7 PRO CA . 34006 1 89 . 1 1 7 7 PRO CB C 13 31.535 0.03 . 1 . 69 . . 7 PRO CB . 34006 1 90 . 1 1 7 7 PRO CG C 13 26.211 0.03 . 1 . 72 . . 7 PRO CG . 34006 1 91 . 1 1 7 7 PRO CD C 13 50.245 0.03 . 1 . 66 . . 7 PRO CD . 34006 1 92 . 1 1 8 8 THR H H 1 8.007 0.01 . 1 . 77 . . 8 THR H . 34006 1 93 . 1 1 8 8 THR HA H 1 3.961 0.01 . 1 . 79 . . 8 THR HA . 34006 1 94 . 1 1 8 8 THR HB H 1 4.151 0.01 . 1 . 81 . . 8 THR HB . 34006 1 95 . 1 1 8 8 THR HG21 H 1 1.259 0.01 . 1 . 82 . . 8 THR HG21 . 34006 1 96 . 1 1 8 8 THR HG22 H 1 1.259 0.01 . 1 . 82 . . 8 THR HG22 . 34006 1 97 . 1 1 8 8 THR HG23 H 1 1.259 0.01 . 1 . 82 . . 8 THR HG23 . 34006 1 98 . 1 1 8 8 THR CA C 13 65.938 0.03 . 1 . 78 . . 8 THR CA . 34006 1 99 . 1 1 8 8 THR CB C 13 68.834 0.03 . 1 . 80 . . 8 THR CB . 34006 1 100 . 1 1 8 8 THR CG2 C 13 20.945 0.03 . 1 . 83 . . 8 THR CG2 . 34006 1 101 . 1 1 8 8 THR N N 15 113.523 0.03 . 1 . 76 . . 8 THR N . 34006 1 102 . 1 1 9 9 GLY H H 1 8.211 0.01 . 1 . 85 . . 9 GLY H . 34006 1 103 . 1 1 9 9 GLY HA2 H 1 3.839 0.01 . 1 . 87 . . 9 GLY HA2 . 34006 1 104 . 1 1 9 9 GLY HA3 H 1 3.892 0.01 . 1 . 88 . . 9 GLY HA3 . 34006 1 105 . 1 1 9 9 GLY CA C 13 46.893 0.03 . 1 . 86 . . 9 GLY CA . 34006 1 106 . 1 1 9 9 GLY N N 15 107.141 0.03 . 1 . 84 . . 9 GLY N . 34006 1 107 . 1 1 10 10 THR H H 1 7.808 0.01 . 1 . 90 . . 10 THR H . 34006 1 108 . 1 1 10 10 THR HA H 1 4.049 0.01 . 1 . 92 . . 10 THR HA . 34006 1 109 . 1 1 10 10 THR HB H 1 4.339 0.01 . 1 . 94 . . 10 THR HB . 34006 1 110 . 1 1 10 10 THR HG21 H 1 1.340 0.01 . 1 . 95 . . 10 THR HG21 . 34006 1 111 . 1 1 10 10 THR HG22 H 1 1.340 0.01 . 1 . 95 . . 10 THR HG22 . 34006 1 112 . 1 1 10 10 THR HG23 H 1 1.340 0.01 . 1 . 95 . . 10 THR HG23 . 34006 1 113 . 1 1 10 10 THR CA C 13 66.134 0.03 . 1 . 91 . . 10 THR CA . 34006 1 114 . 1 1 10 10 THR CB C 13 68.930 0.03 . 1 . 93 . . 10 THR CB . 34006 1 115 . 1 1 10 10 THR CG2 C 13 21.188 0.03 . 1 . 96 . . 10 THR CG2 . 34006 1 116 . 1 1 10 10 THR N N 15 116.285 0.03 . 1 . 89 . . 10 THR N . 34006 1 117 . 1 1 11 11 ILE H H 1 7.844 0.01 . 1 . 98 . . 11 ILE H . 34006 1 118 . 1 1 11 11 ILE HA H 1 3.780 0.01 . 1 . 100 . . 11 ILE HA . 34006 1 119 . 1 1 11 11 ILE HB H 1 2.045 0.01 . 1 . 102 . . 11 ILE HB . 34006 1 120 . 1 1 11 11 ILE HG12 H 1 1.708 0.01 . 1 . 106 . . 11 ILE HG12 . 34006 1 121 . 1 1 11 11 ILE HG13 H 1 1.211 0.01 . 1 . 107 . . 11 ILE HG13 . 34006 1 122 . 1 1 11 11 ILE HG21 H 1 0.983 0.01 . 1 . 103 . . 11 ILE HG21 . 34006 1 123 . 1 1 11 11 ILE HG22 H 1 0.983 0.01 . 1 . 103 . . 11 ILE HG22 . 34006 1 124 . 1 1 11 11 ILE HG23 H 1 0.983 0.01 . 1 . 103 . . 11 ILE HG23 . 34006 1 125 . 1 1 11 11 ILE HD11 H 1 0.900 0.01 . 1 . 108 . . 11 ILE HD11 . 34006 1 126 . 1 1 11 11 ILE HD12 H 1 0.900 0.01 . 1 . 108 . . 11 ILE HD12 . 34006 1 127 . 1 1 11 11 ILE HD13 H 1 0.900 0.01 . 1 . 108 . . 11 ILE HD13 . 34006 1 128 . 1 1 11 11 ILE CA C 13 64.962 0.03 . 1 . 99 . . 11 ILE CA . 34006 1 129 . 1 1 11 11 ILE CB C 13 37.758 0.03 . 1 . 101 . . 11 ILE CB . 34006 1 130 . 1 1 11 11 ILE CG1 C 13 28.517 0.03 . 1 . 105 . . 11 ILE CG1 . 34006 1 131 . 1 1 11 11 ILE CG2 C 13 16.322 0.03 . 1 . 104 . . 11 ILE CG2 . 34006 1 132 . 1 1 11 11 ILE CD1 C 13 12.026 0.03 . 1 . 109 . . 11 ILE CD1 . 34006 1 133 . 1 1 11 11 ILE N N 15 122.329 0.03 . 1 . 97 . . 11 ILE N . 34006 1 134 . 1 1 12 12 VAL H H 1 8.164 0.01 . 1 . 111 . . 12 VAL H . 34006 1 135 . 1 1 12 12 VAL HA H 1 3.699 0.01 . 1 . 113 . . 12 VAL HA . 34006 1 136 . 1 1 12 12 VAL HB H 1 2.165 0.01 . 1 . 115 . . 12 VAL HB . 34006 1 137 . 1 1 12 12 VAL HG11 H 1 0.985 0.01 . 1 . 116 . . 12 VAL HG11 . 34006 1 138 . 1 1 12 12 VAL HG12 H 1 0.985 0.01 . 1 . 116 . . 12 VAL HG12 . 34006 1 139 . 1 1 12 12 VAL HG13 H 1 0.985 0.01 . 1 . 116 . . 12 VAL HG13 . 34006 1 140 . 1 1 12 12 VAL HG21 H 1 1.100 0.01 . 1 . 117 . . 12 VAL HG21 . 34006 1 141 . 1 1 12 12 VAL HG22 H 1 1.100 0.01 . 1 . 117 . . 12 VAL HG22 . 34006 1 142 . 1 1 12 12 VAL HG23 H 1 1.100 0.01 . 1 . 117 . . 12 VAL HG23 . 34006 1 143 . 1 1 12 12 VAL CA C 13 66.785 0.03 . 1 . 112 . . 12 VAL CA . 34006 1 144 . 1 1 12 12 VAL CB C 13 32.507 0.03 . 1 . 114 . . 12 VAL CB . 34006 1 145 . 1 1 12 12 VAL CG1 C 13 20.298 0.03 . 1 . 118 . . 12 VAL CG1 . 34006 1 146 . 1 1 12 12 VAL CG2 C 13 21.961 0.03 . 1 . 119 . . 12 VAL CG2 . 34006 1 147 . 1 1 12 12 VAL N N 15 118.503 0.03 . 1 . 110 . . 12 VAL N . 34006 1 148 . 1 1 13 13 LYS H H 1 8.034 0.01 . 1 . 121 . . 13 LYS H . 34006 1 149 . 1 1 13 13 LYS HA H 1 4.039 0.01 . 1 . 123 . . 13 LYS HA . 34006 1 150 . 1 1 13 13 LYS HB2 H 1 2.013 0.01 . 1 . 125 . . 13 LYS HB2 . 34006 1 151 . 1 1 13 13 LYS HB3 H 1 2.013 0.01 . 1 . 408 . . 13 LYS HB3 . 34006 1 152 . 1 1 13 13 LYS HG2 H 1 1.457 0.01 . 1 . 127 . . 13 LYS HG2 . 34006 1 153 . 1 1 13 13 LYS HG3 H 1 1.655 0.01 . 1 . 128 . . 13 LYS HG3 . 34006 1 154 . 1 1 13 13 LYS HD2 H 1 1.738 0.01 . 1 . 130 . . 13 LYS HD2 . 34006 1 155 . 1 1 13 13 LYS HD3 H 1 1.738 0.01 . 1 . 409 . . 13 LYS HD3 . 34006 1 156 . 1 1 13 13 LYS HE2 H 1 2.986 0.01 . 1 . 132 . . 13 LYS HE2 . 34006 1 157 . 1 1 13 13 LYS HE3 H 1 2.986 0.01 . 1 . 410 . . 13 LYS HE3 . 34006 1 158 . 1 1 13 13 LYS CA C 13 58.497 0.03 . 1 . 122 . . 13 LYS CA . 34006 1 159 . 1 1 13 13 LYS CB C 13 32.143 0.03 . 1 . 124 . . 13 LYS CB . 34006 1 160 . 1 1 13 13 LYS CG C 13 25.132 0.03 . 1 . 126 . . 13 LYS CG . 34006 1 161 . 1 1 13 13 LYS CD C 13 28.780 0.03 . 1 . 129 . . 13 LYS CD . 34006 1 162 . 1 1 13 13 LYS CE C 13 41.979 0.03 . 1 . 131 . . 13 LYS CE . 34006 1 163 . 1 1 13 13 LYS N N 15 121.835 0.03 . 1 . 120 . . 13 LYS N . 34006 1 164 . 1 1 14 14 LYS H H 1 8.049 0.01 . 1 . 134 . . 14 LYS H . 34006 1 165 . 1 1 14 14 LYS HA H 1 4.144 0.01 . 1 . 136 . . 14 LYS HA . 34006 1 166 . 1 1 14 14 LYS HB2 H 1 2.074 0.01 . 1 . 138 . . 14 LYS HB2 . 34006 1 167 . 1 1 14 14 LYS HB3 H 1 1.981 0.01 . 1 . 139 . . 14 LYS HB3 . 34006 1 168 . 1 1 14 14 LYS HG2 H 1 1.560 0.01 . 1 . 141 . . 14 LYS HG2 . 34006 1 169 . 1 1 14 14 LYS HG3 H 1 1.653 0.01 . 1 . 142 . . 14 LYS HG3 . 34006 1 170 . 1 1 14 14 LYS HD2 H 1 1.741 0.01 . 1 . 144 . . 14 LYS HD2 . 34006 1 171 . 1 1 14 14 LYS HD3 H 1 1.741 0.01 . 1 . 411 . . 14 LYS HD3 . 34006 1 172 . 1 1 14 14 LYS HE2 H 1 2.996 0.01 . 1 . 146 . . 14 LYS HE2 . 34006 1 173 . 1 1 14 14 LYS HE3 H 1 2.996 0.01 . 1 . 412 . . 14 LYS HE3 . 34006 1 174 . 1 1 14 14 LYS CA C 13 55.400 0.03 . 1 . 135 . . 14 LYS CA . 34006 1 175 . 1 1 14 14 LYS CB C 13 31.820 0.03 . 1 . 137 . . 14 LYS CB . 34006 1 176 . 1 1 14 14 LYS CG C 13 24.737 0.03 . 1 . 140 . . 14 LYS CG . 34006 1 177 . 1 1 14 14 LYS CD C 13 29.248 0.03 . 1 . 143 . . 14 LYS CD . 34006 1 178 . 1 1 14 14 LYS CE C 13 41.989 0.03 . 1 . 145 . . 14 LYS CE . 34006 1 179 . 1 1 14 14 LYS N N 15 120.586 0.03 . 1 . 133 . . 14 LYS N . 34006 1 180 . 1 1 15 15 LEU H H 1 8.824 0.01 . 1 . 148 . . 15 LEU H . 34006 1 181 . 1 1 15 15 LEU HA H 1 4.265 0.01 . 1 . 150 . . 15 LEU HA . 34006 1 182 . 1 1 15 15 LEU HB2 H 1 1.923 0.01 . 1 . 152 . . 15 LEU HB2 . 34006 1 183 . 1 1 15 15 LEU HB3 H 1 1.691 0.01 . 1 . 153 . . 15 LEU HB3 . 34006 1 184 . 1 1 15 15 LEU HG H 1 1.920 0.01 . 1 . 155 . . 15 LEU HG . 34006 1 185 . 1 1 15 15 LEU HD11 H 1 0.933 0.01 . 1 . 156 . . 15 LEU HD11 . 34006 1 186 . 1 1 15 15 LEU HD12 H 1 0.933 0.01 . 1 . 156 . . 15 LEU HD12 . 34006 1 187 . 1 1 15 15 LEU HD13 H 1 0.933 0.01 . 1 . 156 . . 15 LEU HD13 . 34006 1 188 . 1 1 15 15 LEU HD21 H 1 0.902 0.01 . 1 . 157 . . 15 LEU HD21 . 34006 1 189 . 1 1 15 15 LEU HD22 H 1 0.902 0.01 . 1 . 157 . . 15 LEU HD22 . 34006 1 190 . 1 1 15 15 LEU HD23 H 1 0.902 0.01 . 1 . 157 . . 15 LEU HD23 . 34006 1 191 . 1 1 15 15 LEU CA C 13 58.089 0.03 . 1 . 149 . . 15 LEU CA . 34006 1 192 . 1 1 15 15 LEU CB C 13 41.617 0.03 . 1 . 151 . . 15 LEU CB . 34006 1 193 . 1 1 15 15 LEU CG C 13 26.568 0.03 . 1 . 154 . . 15 LEU CG . 34006 1 194 . 1 1 15 15 LEU CD1 C 13 24.073 0.03 . 1 . 158 . . 15 LEU CD1 . 34006 1 195 . 1 1 15 15 LEU CD2 C 13 22.217 0.03 . 1 . 159 . . 15 LEU CD2 . 34006 1 196 . 1 1 15 15 LEU N N 15 119.632 0.03 . 1 . 147 . . 15 LEU N . 34006 1 197 . 1 1 16 16 THR H H 1 8.340 0.01 . 1 . 161 . . 16 THR H . 34006 1 198 . 1 1 16 16 THR HA H 1 4.060 0.01 . 1 . 163 . . 16 THR HA . 34006 1 199 . 1 1 16 16 THR HB H 1 4.433 0.01 . 1 . 165 . . 16 THR HB . 34006 1 200 . 1 1 16 16 THR HG21 H 1 1.356 0.01 . 1 . 166 . . 16 THR HG21 . 34006 1 201 . 1 1 16 16 THR HG22 H 1 1.356 0.01 . 1 . 166 . . 16 THR HG22 . 34006 1 202 . 1 1 16 16 THR HG23 H 1 1.356 0.01 . 1 . 166 . . 16 THR HG23 . 34006 1 203 . 1 1 16 16 THR CA C 13 67.225 0.03 . 1 . 162 . . 16 THR CA . 34006 1 204 . 1 1 16 16 THR CB C 13 68.738 0.03 . 1 . 164 . . 16 THR CB . 34006 1 205 . 1 1 16 16 THR CG2 C 13 20.303 0.03 . 1 . 167 . . 16 THR CG2 . 34006 1 206 . 1 1 16 16 THR N N 15 114.837 0.03 . 1 . 160 . . 16 THR N . 34006 1 207 . 1 1 17 17 GLN H H 1 8.140 0.01 . 1 . 169 . . 17 GLN H . 34006 1 208 . 1 1 17 17 GLN HA H 1 4.063 0.01 . 1 . 171 . . 17 GLN HA . 34006 1 209 . 1 1 17 17 GLN HB2 H 1 2.229 0.01 . 1 . 173 . . 17 GLN HB2 . 34006 1 210 . 1 1 17 17 GLN HB3 H 1 2.389 0.01 . 1 . 174 . . 17 GLN HB3 . 34006 1 211 . 1 1 17 17 GLN HG2 H 1 2.406 0.01 . 1 . 176 . . 17 GLN HG2 . 34006 1 212 . 1 1 17 17 GLN HG3 H 1 2.714 0.01 . 1 . 177 . . 17 GLN HG3 . 34006 1 213 . 1 1 17 17 GLN HE21 H 1 6.685 0.01 . 1 . 179 . . 17 GLN HE21 . 34006 1 214 . 1 1 17 17 GLN HE22 H 1 7.082 0.01 . 1 . 180 . . 17 GLN HE22 . 34006 1 215 . 1 1 17 17 GLN CA C 13 59.657 0.03 . 1 . 170 . . 17 GLN CA . 34006 1 216 . 1 1 17 17 GLN CB C 13 28.141 0.03 . 1 . 172 . . 17 GLN CB . 34006 1 217 . 1 1 17 17 GLN CG C 13 34.247 0.03 . 1 . 175 . . 17 GLN CG . 34006 1 218 . 1 1 17 17 GLN N N 15 119.628 0.03 . 1 . 168 . . 17 GLN N . 34006 1 219 . 1 1 17 17 GLN NE2 N 15 108.716 0.03 . 1 . 178 . . 17 GLN NE2 . 34006 1 220 . 1 1 18 18 TYR H H 1 8.224 0.01 . 1 . 182 . . 18 TYR H . 34006 1 221 . 1 1 18 18 TYR HA H 1 4.361 0.01 . 1 . 184 . . 18 TYR HA . 34006 1 222 . 1 1 18 18 TYR HB2 H 1 3.269 0.01 . 1 . 186 . . 18 TYR HB2 . 34006 1 223 . 1 1 18 18 TYR HB3 H 1 3.269 0.01 . 1 . 413 . . 18 TYR HB3 . 34006 1 224 . 1 1 18 18 TYR HD1 H 1 7.157 0.01 . 1 . 187 . . 18 TYR HD1 . 34006 1 225 . 1 1 18 18 TYR HD2 H 1 7.157 0.01 . 1 . 187 . . 18 TYR HD2 . 34006 1 226 . 1 1 18 18 TYR HE1 H 1 6.792 0.01 . 1 . 188 . . 18 TYR HE1 . 34006 1 227 . 1 1 18 18 TYR HE2 H 1 6.792 0.01 . 1 . 188 . . 18 TYR HE2 . 34006 1 228 . 1 1 18 18 TYR CA C 13 56.285 0.03 . 1 . 183 . . 18 TYR CA . 34006 1 229 . 1 1 18 18 TYR CB C 13 37.648 0.03 . 1 . 185 . . 18 TYR CB . 34006 1 230 . 1 1 18 18 TYR CD1 C 13 132.614 0.03 . 1 . 189 . . 18 TYR CD1 . 34006 1 231 . 1 1 18 18 TYR CD2 C 13 132.614 0.03 . 1 . 189 . . 18 TYR CD2 . 34006 1 232 . 1 1 18 18 TYR CE1 C 13 117.571 0.03 . 1 . 190 . . 18 TYR CE1 . 34006 1 233 . 1 1 18 18 TYR CE2 C 13 117.571 0.03 . 1 . 190 . . 18 TYR CE2 . 34006 1 234 . 1 1 18 18 TYR N N 15 119.657 0.03 . 1 . 181 . . 18 TYR N . 34006 1 235 . 1 1 19 19 GLU H H 1 8.595 0.01 . 1 . 192 . . 19 GLU H . 34006 1 236 . 1 1 19 19 GLU HA H 1 4.176 0.01 . 1 . 194 . . 19 GLU HA . 34006 1 237 . 1 1 19 19 GLU HB2 H 1 2.338 0.01 . 1 . 196 . . 19 GLU HB2 . 34006 1 238 . 1 1 19 19 GLU HB3 H 1 2.507 0.01 . 1 . 197 . . 19 GLU HB3 . 34006 1 239 . 1 1 19 19 GLU HG2 H 1 2.829 0.01 . 1 . 199 . . 19 GLU HG2 . 34006 1 240 . 1 1 19 19 GLU HG3 H 1 2.621 0.01 . 1 . 200 . . 19 GLU HG3 . 34006 1 241 . 1 1 19 19 GLU CA C 13 59.368 0.03 . 1 . 193 . . 19 GLU CA . 34006 1 242 . 1 1 19 19 GLU CB C 13 27.857 0.03 . 1 . 195 . . 19 GLU CB . 34006 1 243 . 1 1 19 19 GLU CG C 13 32.904 0.03 . 1 . 198 . . 19 GLU CG . 34006 1 244 . 1 1 19 19 GLU N N 15 118.769 0.03 . 1 . 191 . . 19 GLU N . 34006 1 245 . 1 1 20 20 ILE H H 1 8.520 0.01 . 1 . 202 . . 20 ILE H . 34006 1 246 . 1 1 20 20 ILE HA H 1 3.843 0.01 . 1 . 204 . . 20 ILE HA . 34006 1 247 . 1 1 20 20 ILE HB H 1 2.129 0.01 . 1 . 206 . . 20 ILE HB . 34006 1 248 . 1 1 20 20 ILE HG12 H 1 2.082 0.01 . 1 . 210 . . 20 ILE HG12 . 34006 1 249 . 1 1 20 20 ILE HG13 H 1 1.246 0.01 . 1 . 211 . . 20 ILE HG13 . 34006 1 250 . 1 1 20 20 ILE HG21 H 1 1.166 0.01 . 1 . 207 . . 20 ILE HG21 . 34006 1 251 . 1 1 20 20 ILE HG22 H 1 1.166 0.01 . 1 . 207 . . 20 ILE HG22 . 34006 1 252 . 1 1 20 20 ILE HG23 H 1 1.166 0.01 . 1 . 207 . . 20 ILE HG23 . 34006 1 253 . 1 1 20 20 ILE HD11 H 1 1.021 0.01 . 1 . 212 . . 20 ILE HD11 . 34006 1 254 . 1 1 20 20 ILE HD12 H 1 1.021 0.01 . 1 . 212 . . 20 ILE HD12 . 34006 1 255 . 1 1 20 20 ILE HD13 H 1 1.021 0.01 . 1 . 212 . . 20 ILE HD13 . 34006 1 256 . 1 1 20 20 ILE CA C 13 65.645 0.03 . 1 . 203 . . 20 ILE CA . 34006 1 257 . 1 1 20 20 ILE CB C 13 37.978 0.03 . 1 . 205 . . 20 ILE CB . 34006 1 258 . 1 1 20 20 ILE CG1 C 13 29.195 0.03 . 1 . 209 . . 20 ILE CG1 . 34006 1 259 . 1 1 20 20 ILE CG2 C 13 17.693 0.03 . 1 . 208 . . 20 ILE CG2 . 34006 1 260 . 1 1 20 20 ILE CD1 C 13 12.840 0.03 . 1 . 213 . . 20 ILE CD1 . 34006 1 261 . 1 1 20 20 ILE N N 15 119.831 0.03 . 1 . 201 . . 20 ILE N . 34006 1 262 . 1 1 21 21 ALA H H 1 8.232 0.01 . 1 . 215 . . 21 ALA H . 34006 1 263 . 1 1 21 21 ALA HA H 1 4.144 0.01 . 1 . 217 . . 21 ALA HA . 34006 1 264 . 1 1 21 21 ALA HB1 H 1 1.595 0.01 . 1 . 218 . . 21 ALA HB1 . 34006 1 265 . 1 1 21 21 ALA HB2 H 1 1.595 0.01 . 1 . 218 . . 21 ALA HB2 . 34006 1 266 . 1 1 21 21 ALA HB3 H 1 1.595 0.01 . 1 . 218 . . 21 ALA HB3 . 34006 1 267 . 1 1 21 21 ALA CA C 13 55.033 0.03 . 1 . 216 . . 21 ALA CA . 34006 1 268 . 1 1 21 21 ALA CB C 13 17.515 0.03 . 1 . 219 . . 21 ALA CB . 34006 1 269 . 1 1 21 21 ALA N N 15 122.532 0.03 . 1 . 214 . . 21 ALA N . 34006 1 270 . 1 1 22 22 TRP H H 1 8.877 0.01 . 1 . 221 . . 22 TRP H . 34006 1 271 . 1 1 22 22 TRP HA H 1 4.174 0.01 . 1 . 223 . . 22 TRP HA . 34006 1 272 . 1 1 22 22 TRP HB2 H 1 3.142 0.01 . 1 . 225 . . 22 TRP HB2 . 34006 1 273 . 1 1 22 22 TRP HB3 H 1 3.444 0.01 . 1 . 226 . . 22 TRP HB3 . 34006 1 274 . 1 1 22 22 TRP HD1 H 1 7.051 0.01 . 1 . 230 . . 22 TRP HD1 . 34006 1 275 . 1 1 22 22 TRP HE1 H 1 9.726 0.01 . 1 . 234 . . 22 TRP HE1 . 34006 1 276 . 1 1 22 22 TRP HE3 H 1 7.593 0.01 . 1 . 231 . . 22 TRP HE3 . 34006 1 277 . 1 1 22 22 TRP HZ2 H 1 7.445 0.01 . 1 . 237 . . 22 TRP HZ2 . 34006 1 278 . 1 1 22 22 TRP HZ3 H 1 7.147 0.01 . 1 . 235 . . 22 TRP HZ3 . 34006 1 279 . 1 1 22 22 TRP HH2 H 1 7.220 0.01 . 1 . 238 . . 22 TRP HH2 . 34006 1 280 . 1 1 22 22 TRP CA C 13 60.979 0.03 . 1 . 222 . . 22 TRP CA . 34006 1 281 . 1 1 22 22 TRP CB C 13 28.488 0.03 . 1 . 224 . . 22 TRP CB . 34006 1 282 . 1 1 22 22 TRP CD1 C 13 126.599 0.03 . 1 . 227 . . 22 TRP CD1 . 34006 1 283 . 1 1 22 22 TRP CE3 C 13 120.616 0.03 . 1 . 228 . . 22 TRP CE3 . 34006 1 284 . 1 1 22 22 TRP CZ2 C 13 114.096 0.03 . 1 . 233 . . 22 TRP CZ2 . 34006 1 285 . 1 1 22 22 TRP CZ3 C 13 121.315 0.03 . 1 . 232 . . 22 TRP CZ3 . 34006 1 286 . 1 1 22 22 TRP CH2 C 13 123.994 0.03 . 1 . 236 . . 22 TRP CH2 . 34006 1 287 . 1 1 22 22 TRP N N 15 120.488 0.03 . 1 . 220 . . 22 TRP N . 34006 1 288 . 1 1 22 22 TRP NE1 N 15 127.061 0.03 . 1 . 229 . . 22 TRP NE1 . 34006 1 289 . 1 1 23 23 PHE H H 1 8.780 0.01 . 1 . 239 . . 23 PHE H . 34006 1 290 . 1 1 23 23 PHE HA H 1 3.926 0.01 . 1 . 240 . . 23 PHE HA . 34006 1 291 . 1 1 23 23 PHE HB2 H 1 3.459 0.01 . 1 . 242 . . 23 PHE HB2 . 34006 1 292 . 1 1 23 23 PHE HB3 H 1 3.425 0.01 . 1 . 243 . . 23 PHE HB3 . 34006 1 293 . 1 1 23 23 PHE HD1 H 1 7.360 0.01 . 1 . 244 . . 23 PHE HD1 . 34006 1 294 . 1 1 23 23 PHE HD2 H 1 7.360 0.01 . 1 . 244 . . 23 PHE HD2 . 34006 1 295 . 1 1 23 23 PHE HE1 H 1 7.070 0.01 . 1 . 245 . . 23 PHE HE1 . 34006 1 296 . 1 1 23 23 PHE HE2 H 1 7.070 0.01 . 1 . 245 . . 23 PHE HE2 . 34006 1 297 . 1 1 23 23 PHE CB C 13 39.138 0.03 . 1 . 241 . . 23 PHE CB . 34006 1 298 . 1 1 23 23 PHE CD1 C 13 131.023 0.03 . 1 . 246 . . 23 PHE CD1 . 34006 1 299 . 1 1 23 23 PHE CD2 C 13 131.023 0.03 . 1 . 246 . . 23 PHE CD2 . 34006 1 300 . 1 1 23 23 PHE CE1 C 13 131.233 0.03 . 1 . 247 . . 23 PHE CE1 . 34006 1 301 . 1 1 23 23 PHE CE2 C 13 131.233 0.03 . 1 . 247 . . 23 PHE CE2 . 34006 1 302 . 1 1 24 24 LYS H H 1 8.787 0.01 . 1 . 248 . . 24 LYS H . 34006 1 303 . 1 1 24 24 LYS HA H 1 4.036 0.01 . 1 . 250 . . 24 LYS HA . 34006 1 304 . 1 1 24 24 LYS HB2 H 1 1.930 0.01 . 1 . 252 . . 24 LYS HB2 . 34006 1 305 . 1 1 24 24 LYS HB3 H 1 1.930 0.01 . 1 . 414 . . 24 LYS HB3 . 34006 1 306 . 1 1 24 24 LYS HG2 H 1 1.180 0.01 . 1 . 254 . . 24 LYS HG2 . 34006 1 307 . 1 1 24 24 LYS HG3 H 1 1.180 0.01 . 1 . 416 . . 24 LYS HG3 . 34006 1 308 . 1 1 24 24 LYS HD2 H 1 0.925 0.01 . 1 . 256 . . 24 LYS HD2 . 34006 1 309 . 1 1 24 24 LYS HD3 H 1 1.204 0.01 . 1 . 257 . . 24 LYS HD3 . 34006 1 310 . 1 1 24 24 LYS HE2 H 1 2.751 0.01 . 1 . 259 . . 24 LYS HE2 . 34006 1 311 . 1 1 24 24 LYS HE3 H 1 2.751 0.01 . 1 . 415 . . 24 LYS HE3 . 34006 1 312 . 1 1 24 24 LYS CA C 13 60.331 0.03 . 1 . 249 . . 24 LYS CA . 34006 1 313 . 1 1 24 24 LYS CB C 13 31.580 0.03 . 1 . 251 . . 24 LYS CB . 34006 1 314 . 1 1 24 24 LYS CG C 13 24.577 0.03 . 1 . 253 . . 24 LYS CG . 34006 1 315 . 1 1 24 24 LYS CD C 13 28.383 0.03 . 1 . 255 . . 24 LYS CD . 34006 1 316 . 1 1 24 24 LYS CE C 13 42.131 0.03 . 1 . 258 . . 24 LYS CE . 34006 1 317 . 1 1 25 25 ASN H H 1 8.307 0.01 . 1 . 261 . . 25 ASN H . 34006 1 318 . 1 1 25 25 ASN HA H 1 4.390 0.01 . 1 . 263 . . 25 ASN HA . 34006 1 319 . 1 1 25 25 ASN HB2 H 1 2.802 0.01 . 1 . 265 . . 25 ASN HB2 . 34006 1 320 . 1 1 25 25 ASN HB3 H 1 2.661 0.01 . 1 . 266 . . 25 ASN HB3 . 34006 1 321 . 1 1 25 25 ASN HD21 H 1 7.153 0.01 . 1 . 268 . . 25 ASN HD21 . 34006 1 322 . 1 1 25 25 ASN HD22 H 1 6.614 0.01 . 1 . 269 . . 25 ASN HD22 . 34006 1 323 . 1 1 25 25 ASN CA C 13 55.642 0.03 . 1 . 262 . . 25 ASN CA . 34006 1 324 . 1 1 25 25 ASN CB C 13 38.694 0.03 . 1 . 264 . . 25 ASN CB . 34006 1 325 . 1 1 25 25 ASN N N 15 118.351 0.03 . 1 . 260 . . 25 ASN N . 34006 1 326 . 1 1 25 25 ASN ND2 N 15 110.390 0.03 . 1 . 267 . . 25 ASN ND2 . 34006 1 327 . 1 1 26 26 LYS H H 1 7.825 0.01 . 1 . 271 . . 26 LYS H . 34006 1 328 . 1 1 26 26 LYS HA H 1 3.961 0.01 . 1 . 273 . . 26 LYS HA . 34006 1 329 . 1 1 26 26 LYS HB2 H 1 1.222 0.01 . 1 . 275 . . 26 LYS HB2 . 34006 1 330 . 1 1 26 26 LYS HB3 H 1 1.239 0.01 . 1 . 276 . . 26 LYS HB3 . 34006 1 331 . 1 1 26 26 LYS HG2 H 1 0.882 0.01 . 1 . 278 . . 26 LYS HG2 . 34006 1 332 . 1 1 26 26 LYS HG3 H 1 0.750 0.01 . 1 . 279 . . 26 LYS HG3 . 34006 1 333 . 1 1 26 26 LYS HD2 H 1 1.316 0.01 . 1 . 281 . . 26 LYS HD2 . 34006 1 334 . 1 1 26 26 LYS HD3 H 1 1.316 0.01 . 1 . 417 . . 26 LYS HD3 . 34006 1 335 . 1 1 26 26 LYS HE2 H 1 2.644 0.01 . 1 . 283 . . 26 LYS HE2 . 34006 1 336 . 1 1 26 26 LYS HE3 H 1 2.731 0.01 . 1 . 284 . . 26 LYS HE3 . 34006 1 337 . 1 1 26 26 LYS CA C 13 56.275 0.03 . 1 . 272 . . 26 LYS CA . 34006 1 338 . 1 1 26 26 LYS CB C 13 31.875 0.03 . 1 . 274 . . 26 LYS CB . 34006 1 339 . 1 1 26 26 LYS CG C 13 23.431 0.03 . 1 . 277 . . 26 LYS CG . 34006 1 340 . 1 1 26 26 LYS CD C 13 27.745 0.03 . 1 . 280 . . 26 LYS CD . 34006 1 341 . 1 1 26 26 LYS CE C 13 41.890 0.03 . 1 . 282 . . 26 LYS CE . 34006 1 342 . 1 1 26 26 LYS N N 15 116.666 0.03 . 1 . 270 . . 26 LYS N . 34006 1 343 . 1 1 27 27 HIS H H 1 7.972 0.01 . 1 . 286 . . 27 HIS H . 34006 1 344 . 1 1 27 27 HIS HA H 1 4.448 0.01 . 1 . 288 . . 27 HIS HA . 34006 1 345 . 1 1 27 27 HIS HB2 H 1 2.767 0.01 . 1 . 290 . . 27 HIS HB2 . 34006 1 346 . 1 1 27 27 HIS HB3 H 1 2.465 0.01 . 1 . 291 . . 27 HIS HB3 . 34006 1 347 . 1 1 27 27 HIS HD2 H 1 6.482 0.01 . 1 . 294 . . 27 HIS HD2 . 34006 1 348 . 1 1 27 27 HIS HE1 H 1 8.127 0.01 . 1 . 295 . . 27 HIS HE1 . 34006 1 349 . 1 1 27 27 HIS CA C 13 55.538 0.03 . 1 . 287 . . 27 HIS CA . 34006 1 350 . 1 1 27 27 HIS CB C 13 28.592 0.03 . 1 . 289 . . 27 HIS CB . 34006 1 351 . 1 1 27 27 HIS CD2 C 13 119.698 0.03 . 1 . 292 . . 27 HIS CD2 . 34006 1 352 . 1 1 27 27 HIS CE1 C 13 135.109 0.03 . 1 . 293 . . 27 HIS CE1 . 34006 1 353 . 1 1 27 27 HIS N N 15 121.283 0.03 . 1 . 285 . . 27 HIS N . 34006 1 354 . 1 1 28 28 GLY H H 1 8.194 0.01 . 1 . 297 . . 28 GLY H . 34006 1 355 . 1 1 28 28 GLY HA2 H 1 3.712 0.01 . 1 . 299 . . 28 GLY HA2 . 34006 1 356 . 1 1 28 28 GLY HA3 H 1 4.093 0.01 . 1 . 300 . . 28 GLY HA3 . 34006 1 357 . 1 1 28 28 GLY CA C 13 44.810 0.03 . 1 . 298 . . 28 GLY CA . 34006 1 358 . 1 1 28 28 GLY N N 15 107.141 0.03 . 1 . 296 . . 28 GLY N . 34006 1 359 . 1 1 29 29 TYR H H 1 7.136 0.01 . 1 . 301 . . 29 TYR H . 34006 1 360 . 1 1 29 29 TYR HA H 1 4.567 0.01 . 1 . 303 . . 29 TYR HA . 34006 1 361 . 1 1 29 29 TYR HB2 H 1 2.966 0.01 . 1 . 305 . . 29 TYR HB2 . 34006 1 362 . 1 1 29 29 TYR HB3 H 1 2.847 0.01 . 1 . 306 . . 29 TYR HB3 . 34006 1 363 . 1 1 29 29 TYR HD1 H 1 7.010 0.01 . 1 . 307 . . 29 TYR HD1 . 34006 1 364 . 1 1 29 29 TYR HD2 H 1 7.010 0.01 . 1 . 307 . . 29 TYR HD2 . 34006 1 365 . 1 1 29 29 TYR HE1 H 1 6.793 0.01 . 1 . 308 . . 29 TYR HE1 . 34006 1 366 . 1 1 29 29 TYR HE2 H 1 6.793 0.01 . 1 . 308 . . 29 TYR HE2 . 34006 1 367 . 1 1 29 29 TYR CA C 13 55.614 0.03 . 1 . 302 . . 29 TYR CA . 34006 1 368 . 1 1 29 29 TYR CB C 13 39.469 0.03 . 1 . 304 . . 29 TYR CB . 34006 1 369 . 1 1 29 29 TYR CD1 C 13 133.817 0.03 . 1 . 309 . . 29 TYR CD1 . 34006 1 370 . 1 1 29 29 TYR CD2 C 13 133.817 0.03 . 1 . 309 . . 29 TYR CD2 . 34006 1 371 . 1 1 29 29 TYR CE1 C 13 117.535 0.03 . 1 . 310 . . 29 TYR CE1 . 34006 1 372 . 1 1 29 29 TYR CE2 C 13 117.535 0.03 . 1 . 310 . . 29 TYR CE2 . 34006 1 373 . 1 1 30 30 TYR H H 1 8.092 0.01 . 1 . 312 . . 30 TYR H . 34006 1 374 . 1 1 30 30 TYR HA H 1 4.363 0.01 . 1 . 314 . . 30 TYR HA . 34006 1 375 . 1 1 30 30 TYR HB2 H 1 3.429 0.01 . 1 . 316 . . 30 TYR HB2 . 34006 1 376 . 1 1 30 30 TYR HB3 H 1 3.429 0.01 . 1 . 418 . . 30 TYR HB3 . 34006 1 377 . 1 1 30 30 TYR HD1 H 1 6.941 0.01 . 1 . 317 . . 30 TYR HD1 . 34006 1 378 . 1 1 30 30 TYR HD2 H 1 6.941 0.01 . 1 . 317 . . 30 TYR HD2 . 34006 1 379 . 1 1 30 30 TYR HE1 H 1 6.872 0.01 . 1 . 318 . . 30 TYR HE1 . 34006 1 380 . 1 1 30 30 TYR HE2 H 1 6.872 0.01 . 1 . 318 . . 30 TYR HE2 . 34006 1 381 . 1 1 30 30 TYR CA C 13 61.203 0.03 . 1 . 313 . . 30 TYR CA . 34006 1 382 . 1 1 30 30 TYR CB C 13 39.146 0.03 . 1 . 315 . . 30 TYR CB . 34006 1 383 . 1 1 30 30 TYR CD1 C 13 132.825 0.03 . 1 . 319 . . 30 TYR CD1 . 34006 1 384 . 1 1 30 30 TYR CD2 C 13 132.825 0.03 . 1 . 319 . . 30 TYR CD2 . 34006 1 385 . 1 1 30 30 TYR CE1 C 13 117.775 0.03 . 1 . 320 . . 30 TYR CE1 . 34006 1 386 . 1 1 30 30 TYR CE2 C 13 117.775 0.03 . 1 . 320 . . 30 TYR CE2 . 34006 1 387 . 1 1 30 30 TYR N N 15 121.254 0.03 . 1 . 311 . . 30 TYR N . 34006 1 388 . 1 1 31 31 PRO HA H 1 3.909 0.01 . 1 . 323 . . 31 PRO HA . 34006 1 389 . 1 1 31 31 PRO HB2 H 1 1.836 0.01 . 1 . 325 . . 31 PRO HB2 . 34006 1 390 . 1 1 31 31 PRO HB3 H 1 1.749 0.01 . 1 . 326 . . 31 PRO HB3 . 34006 1 391 . 1 1 31 31 PRO HG2 H 1 1.508 0.01 . 1 . 328 . . 31 PRO HG2 . 34006 1 392 . 1 1 31 31 PRO HG3 H 1 1.953 0.01 . 1 . 329 . . 31 PRO HG3 . 34006 1 393 . 1 1 31 31 PRO HD2 H 1 3.241 0.01 . 1 . 330 . . 31 PRO HD2 . 34006 1 394 . 1 1 31 31 PRO HD3 H 1 3.457 0.01 . 1 . 331 . . 31 PRO HD3 . 34006 1 395 . 1 1 31 31 PRO CA C 13 65.148 0.03 . 1 . 322 . . 31 PRO CA . 34006 1 396 . 1 1 31 31 PRO CB C 13 30.883 0.03 . 1 . 324 . . 31 PRO CB . 34006 1 397 . 1 1 31 31 PRO CG C 13 26.675 0.03 . 1 . 327 . . 31 PRO CG . 34006 1 398 . 1 1 31 31 PRO CD C 13 49.628 0.03 . 1 . 321 . . 31 PRO CD . 34006 1 399 . 1 1 32 32 TRP H H 1 6.354 0.01 . 1 . 332 . . 32 TRP H . 34006 1 400 . 1 1 32 32 TRP HA H 1 4.757 0.01 . 1 . 333 . . 32 TRP HA . 34006 1 401 . 1 1 32 32 TRP HB2 H 1 3.222 0.01 . 1 . 335 . . 32 TRP HB2 . 34006 1 402 . 1 1 32 32 TRP HB3 H 1 3.541 0.01 . 1 . 336 . . 32 TRP HB3 . 34006 1 403 . 1 1 32 32 TRP HD1 H 1 7.133 0.01 . 1 . 340 . . 32 TRP HD1 . 34006 1 404 . 1 1 32 32 TRP HE1 H 1 10.022 0.01 . 1 . 344 . . 32 TRP HE1 . 34006 1 405 . 1 1 32 32 TRP HE3 H 1 7.544 0.01 . 1 . 341 . . 32 TRP HE3 . 34006 1 406 . 1 1 32 32 TRP HZ2 H 1 6.903 0.01 . 1 . 347 . . 32 TRP HZ2 . 34006 1 407 . 1 1 32 32 TRP HZ3 H 1 7.143 0.01 . 1 . 345 . . 32 TRP HZ3 . 34006 1 408 . 1 1 32 32 TRP HH2 H 1 6.965 0.01 . 1 . 348 . . 32 TRP HH2 . 34006 1 409 . 1 1 32 32 TRP CB C 13 26.825 0.03 . 1 . 334 . . 32 TRP CB . 34006 1 410 . 1 1 32 32 TRP CD1 C 13 126.806 0.03 . 1 . 337 . . 32 TRP CD1 . 34006 1 411 . 1 1 32 32 TRP CE3 C 13 118.891 0.03 . 1 . 338 . . 32 TRP CE3 . 34006 1 412 . 1 1 32 32 TRP CZ2 C 13 115.169 0.03 . 1 . 343 . . 32 TRP CZ2 . 34006 1 413 . 1 1 32 32 TRP CZ3 C 13 121.970 0.03 . 1 . 342 . . 32 TRP CZ3 . 34006 1 414 . 1 1 32 32 TRP CH2 C 13 124.677 0.03 . 1 . 346 . . 32 TRP CH2 . 34006 1 415 . 1 1 32 32 TRP NE1 N 15 130.226 0.03 . 1 . 339 . . 32 TRP NE1 . 34006 1 416 . 1 1 33 33 GLU H H 1 7.663 0.01 . 1 . 350 . . 33 GLU H . 34006 1 417 . 1 1 33 33 GLU HA H 1 4.447 0.01 . 1 . 352 . . 33 GLU HA . 34006 1 418 . 1 1 33 33 GLU HB2 H 1 2.204 0.01 . 1 . 354 . . 33 GLU HB2 . 34006 1 419 . 1 1 33 33 GLU HB3 H 1 2.187 0.01 . 1 . 355 . . 33 GLU HB3 . 34006 1 420 . 1 1 33 33 GLU HG2 H 1 2.062 0.01 . 1 . 357 . . 33 GLU HG2 . 34006 1 421 . 1 1 33 33 GLU HG3 H 1 2.395 0.01 . 1 . 358 . . 33 GLU HG3 . 34006 1 422 . 1 1 33 33 GLU CA C 13 56.203 0.03 . 1 . 351 . . 33 GLU CA . 34006 1 423 . 1 1 33 33 GLU CB C 13 29.852 0.03 . 1 . 353 . . 33 GLU CB . 34006 1 424 . 1 1 33 33 GLU CG C 13 35.178 0.03 . 1 . 356 . . 33 GLU CG . 34006 1 425 . 1 1 33 33 GLU N N 15 120.682 0.03 . 1 . 349 . . 33 GLU N . 34006 1 426 . 1 1 34 34 ILE H H 1 7.372 0.01 . 1 . 360 . . 34 ILE H . 34006 1 427 . 1 1 34 34 ILE HA H 1 4.284 0.01 . 1 . 362 . . 34 ILE HA . 34006 1 428 . 1 1 34 34 ILE HB H 1 1.867 0.01 . 1 . 364 . . 34 ILE HB . 34006 1 429 . 1 1 34 34 ILE HG12 H 1 1.575 0.01 . 1 . 368 . . 34 ILE HG12 . 34006 1 430 . 1 1 34 34 ILE HG13 H 1 1.189 0.01 . 1 . 369 . . 34 ILE HG13 . 34006 1 431 . 1 1 34 34 ILE HG21 H 1 0.959 0.01 . 1 . 365 . . 34 ILE HG21 . 34006 1 432 . 1 1 34 34 ILE HG22 H 1 0.959 0.01 . 1 . 365 . . 34 ILE HG22 . 34006 1 433 . 1 1 34 34 ILE HG23 H 1 0.959 0.01 . 1 . 365 . . 34 ILE HG23 . 34006 1 434 . 1 1 34 34 ILE HD11 H 1 0.891 0.01 . 1 . 370 . . 34 ILE HD11 . 34006 1 435 . 1 1 34 34 ILE HD12 H 1 0.891 0.01 . 1 . 370 . . 34 ILE HD12 . 34006 1 436 . 1 1 34 34 ILE HD13 H 1 0.891 0.01 . 1 . 370 . . 34 ILE HD13 . 34006 1 437 . 1 1 34 34 ILE CA C 13 58.705 0.03 . 1 . 361 . . 34 ILE CA . 34006 1 438 . 1 1 34 34 ILE CB C 13 38.639 0.03 . 1 . 363 . . 34 ILE CB . 34006 1 439 . 1 1 34 34 ILE CG1 C 13 27.087 0.03 . 1 . 367 . . 34 ILE CG1 . 34006 1 440 . 1 1 34 34 ILE CG2 C 13 16.314 0.03 . 1 . 366 . . 34 ILE CG2 . 34006 1 441 . 1 1 34 34 ILE CD1 C 13 12.077 0.03 . 1 . 371 . . 34 ILE CD1 . 34006 1 442 . 1 1 34 34 ILE N N 15 120.216 0.03 . 1 . 359 . . 34 ILE N . 34006 1 443 . 1 1 35 35 PRO HA H 1 4.257 0.01 . 1 . 374 . . 35 PRO HA . 34006 1 444 . 1 1 35 35 PRO HB2 H 1 1.941 0.01 . 1 . 376 . . 35 PRO HB2 . 34006 1 445 . 1 1 35 35 PRO HB3 H 1 2.170 0.01 . 1 . 377 . . 35 PRO HB3 . 34006 1 446 . 1 1 35 35 PRO HG2 H 1 2.011 0.01 . 1 . 379 . . 35 PRO HG2 . 34006 1 447 . 1 1 35 35 PRO HG3 H 1 1.863 0.01 . 1 . 380 . . 35 PRO HG3 . 34006 1 448 . 1 1 35 35 PRO HD2 H 1 3.718 0.01 . 1 . 381 . . 35 PRO HD2 . 34006 1 449 . 1 1 35 35 PRO HD3 H 1 3.545 0.01 . 1 . 382 . . 35 PRO HD3 . 34006 1 450 . 1 1 35 35 PRO CA C 13 63.107 0.03 . 1 . 373 . . 35 PRO CA . 34006 1 451 . 1 1 35 35 PRO CB C 13 31.547 0.03 . 1 . 375 . . 35 PRO CB . 34006 1 452 . 1 1 35 35 PRO CG C 13 26.958 0.03 . 1 . 378 . . 35 PRO CG . 34006 1 453 . 1 1 35 35 PRO CD C 13 50.437 0.03 . 1 . 372 . . 35 PRO CD . 34006 1 454 . 1 1 36 36 ARG H H 1 7.935 0.01 . 1 . 384 . . 36 ARG H . 34006 1 455 . 1 1 36 36 ARG HA H 1 4.448 0.01 . 1 . 385 . . 36 ARG HA . 34006 1 456 . 1 1 36 36 ARG HB2 H 1 1.939 0.01 . 1 . 387 . . 36 ARG HB2 . 34006 1 457 . 1 1 36 36 ARG HB3 H 1 1.819 0.01 . 1 . 388 . . 36 ARG HB3 . 34006 1 458 . 1 1 36 36 ARG HG2 H 1 1.724 0.01 . 1 . 390 . . 36 ARG HG2 . 34006 1 459 . 1 1 36 36 ARG HG3 H 1 1.724 0.01 . 1 . 420 . . 36 ARG HG3 . 34006 1 460 . 1 1 36 36 ARG HD2 H 1 3.247 0.01 . 1 . 392 . . 36 ARG HD2 . 34006 1 461 . 1 1 36 36 ARG HD3 H 1 3.247 0.01 . 1 . 419 . . 36 ARG HD3 . 34006 1 462 . 1 1 36 36 ARG HE H 1 7.203 0.01 . 1 . 394 . . 36 ARG HE . 34006 1 463 . 1 1 36 36 ARG CB C 13 30.911 0.03 . 1 . 386 . . 36 ARG CB . 34006 1 464 . 1 1 36 36 ARG CG C 13 26.739 0.03 . 1 . 389 . . 36 ARG CG . 34006 1 465 . 1 1 36 36 ARG CD C 13 43.095 0.03 . 1 . 391 . . 36 ARG CD . 34006 1 466 . 1 1 36 36 ARG N N 15 120.035 0.03 . 1 . 383 . . 36 ARG N . 34006 1 467 . 1 1 36 36 ARG NE N 15 120.439 0.03 . 1 . 393 . . 36 ARG NE . 34006 1 468 . 1 1 37 37 CYS H H 1 7.919 0.01 . 1 . 396 . . 37 CYS H . 34006 1 469 . 1 1 37 37 CYS HA H 1 4.530 0.01 . 1 . 398 . . 37 CYS HA . 34006 1 470 . 1 1 37 37 CYS HB2 H 1 2.996 0.01 . 1 . 400 . . 37 CYS HB2 . 34006 1 471 . 1 1 37 37 CYS HB3 H 1 2.996 0.01 . 1 . 421 . . 37 CYS HB3 . 34006 1 472 . 1 1 37 37 CYS CA C 13 58.179 0.03 . 1 . 397 . . 37 CYS CA . 34006 1 473 . 1 1 37 37 CYS CB C 13 28.383 0.03 . 1 . 399 . . 37 CYS CB . 34006 1 474 . 1 1 37 37 CYS N N 15 120.819 0.03 . 1 . 395 . . 37 CYS N . 34006 1 stop_ save_