data_17958 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17958 _Entry.Title ; C9L,C14L-LeuA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-23 _Entry.Accession_date 2011-09-23 _Entry.Last_release_date 2012-01-09 _Entry.Original_release_date 2012-01-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _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.Entry_ID 1 Clarissa Sit . S. . 17958 2 Christopher Lohans . T. . 17958 3 Marco 'van Belkum' . J . 17958 4 Chantel Campbell . D. . 17958 5 Mark Miskolzie . . . 17958 6 John Vederas . C. . 17958 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' . 17958 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Antimicrobial peptide' . 17958 'Leucocin A' . 17958 'Mutant NMR Structure' . 17958 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17958 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 126 17958 '15N chemical shifts' 36 17958 '1H chemical shifts' 194 17958 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2012-01-09 2011-09-23 original author . 17958 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17955 '(C9S,C14S)-leucocin A' 17958 PDB 2LJT 'BMRB Entry Tracking System' 17958 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17958 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22121114 _Citation.Full_citation . _Citation.Title 'Substitution of a Conserved Disulfide in the Type IIa Bacteriocin, Leucocin A, with L-Leucine and L-Serine Residues: Effects on Activity and Three-Dimensional Structure' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Chembiochem _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 35 _Citation.Page_last 38 _Citation.Year 2012 _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.Entry_ID _Citation_author.Citation_ID 1 Clarissa Sit . S. . 17958 1 2 Christopher Lohans . T. . 17958 1 3 Marco 'van Belkum' . J . 17958 1 4 Chantel Campbell . D. . 17958 1 5 Mark Miskolzie . . . 17958 1 6 John Vederas . C. . 17958 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17958 _Assembly.ID 1 _Assembly.Name C9L,C14L-LeuA _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 C9L,C14L-LeuA 1 $C9L_C14L-LeuA A . yes native no no . . . 17958 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C9L_C14L-LeuA _Entity.Sf_category entity _Entity.Sf_framecode C9L_C14L-LeuA _Entity.Entry_ID 17958 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; KYYGNGVHLTKSGLSVNWGE AFSAGVHRLANGGNGFW ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3957.392 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID no PDB 2LJT . C9l,C14l-Leua . . . . . 100.00 37 100.00 100.00 1.89e-16 . . . . 17958 1 stop_ 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 . LYS . 17958 1 2 . TYR . 17958 1 3 . TYR . 17958 1 4 . GLY . 17958 1 5 . ASN . 17958 1 6 . GLY . 17958 1 7 . VAL . 17958 1 8 . HIS . 17958 1 9 . LEU . 17958 1 10 . THR . 17958 1 11 . LYS . 17958 1 12 . SER . 17958 1 13 . GLY . 17958 1 14 . LEU . 17958 1 15 . SER . 17958 1 16 . VAL . 17958 1 17 . ASN . 17958 1 18 . TRP . 17958 1 19 . GLY . 17958 1 20 . GLU . 17958 1 21 . ALA . 17958 1 22 . PHE . 17958 1 23 . SER . 17958 1 24 . ALA . 17958 1 25 . GLY . 17958 1 26 . VAL . 17958 1 27 . HIS . 17958 1 28 . ARG . 17958 1 29 . LEU . 17958 1 30 . ALA . 17958 1 31 . ASN . 17958 1 32 . GLY . 17958 1 33 . GLY . 17958 1 34 . ASN . 17958 1 35 . GLY . 17958 1 36 . PHE . 17958 1 37 . TRP . 17958 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 . LYS 1 1 17958 1 . TYR 2 2 17958 1 . TYR 3 3 17958 1 . GLY 4 4 17958 1 . ASN 5 5 17958 1 . GLY 6 6 17958 1 . VAL 7 7 17958 1 . HIS 8 8 17958 1 . LEU 9 9 17958 1 . THR 10 10 17958 1 . LYS 11 11 17958 1 . SER 12 12 17958 1 . GLY 13 13 17958 1 . LEU 14 14 17958 1 . SER 15 15 17958 1 . VAL 16 16 17958 1 . ASN 17 17 17958 1 . TRP 18 18 17958 1 . GLY 19 19 17958 1 . GLU 20 20 17958 1 . ALA 21 21 17958 1 . PHE 22 22 17958 1 . SER 23 23 17958 1 . ALA 24 24 17958 1 . GLY 25 25 17958 1 . VAL 26 26 17958 1 . HIS 27 27 17958 1 . ARG 28 28 17958 1 . LEU 29 29 17958 1 . ALA 30 30 17958 1 . ASN 31 31 17958 1 . GLY 32 32 17958 1 . GLY 33 33 17958 1 . ASN 34 34 17958 1 . GLY 35 35 17958 1 . PHE 36 36 17958 1 . TRP 37 37 17958 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 17958 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $C9L_C14L-LeuA . 1244 plasmid . 'Leuconostoc gelidum' 'Leuconostoc gelidum' . . Bacteria . Leuconostoc gelidum 'UAL 187' . . . . . . . . . . . . . . . . . . . . 17958 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 17958 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $C9L_C14L-LeuA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . pMAL-c2x . . . . . . 17958 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17958 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 C9L,C14L-LeuA '[U-13C; U-15N]' . . 1 $C9L_C14L-LeuA . . 0.6 . . mM . . . . 17958 1 2 TFE [U-2H] . . . . . . 90 . . % . . . . 17958 1 3 H2O 'natural abundance' . . . . . . 10 . . % . . . . 17958 1 4 TFA 'natural abundance' . . . . . . 0.1 . . % . . . . 17958 1 5 DSS 'natural abundance' . . . . . . 2.6 . . mM . . . . 17958 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 17958 _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' 0.1 . M 17958 1 pH 7 . pH 17958 1 pressure 1 . atm 17958 1 temperature 273 . K 17958 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17958 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17958 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17958 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 17958 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details v700 _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 17958 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian VNMRS . 700 v700 . . 17958 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 17958 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 3 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 6 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 7 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 8 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 1 10 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17958 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 17958 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.251449530 . . . . . . . . . 17958 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 17958 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . . . . . . . 17958 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 17958 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-13C HSQC' . . . 17958 1 2 '2D 1H-15N HSQC' . . . 17958 1 3 '3D HNHA' . . . 17958 1 4 '3D CBCA(CO)NH' . . . 17958 1 5 '3D HCCH-TOCSY' . . . 17958 1 6 '3D HNCO' . . . 17958 1 7 '3D HNCACB' . . . 17958 1 10 '3D 1H-15N TOCSY' . . . 17958 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 LYS HA H 1 3.9470 0.02 . 1 . . . A 1 LYS HA . 17958 1 2 . 1 1 1 1 LYS HB2 H 1 1.8320 0.02 . 1 . . . A 1 LYS HB2 . 17958 1 3 . 1 1 1 1 LYS HB3 H 1 1.8280 0.02 . 1 . . . A 1 LYS HB3 . 17958 1 4 . 1 1 1 1 LYS HG2 H 1 1.3750 0.02 . 1 . . . A 1 LYS HG2 . 17958 1 5 . 1 1 1 1 LYS HG3 H 1 1.3490 0.02 . 1 . . . A 1 LYS HG3 . 17958 1 6 . 1 1 1 1 LYS HD2 H 1 1.7170 0.02 . 1 . . . A 1 LYS HD2 . 17958 1 7 . 1 1 1 1 LYS HD3 H 1 1.7160 0.02 . 1 . . . A 1 LYS HD3 . 17958 1 8 . 1 1 1 1 LYS HE2 H 1 2.9970 0.02 . 1 . . . A 1 LYS HE2 . 17958 1 9 . 1 1 1 1 LYS HE3 H 1 2.9980 0.02 . 1 . . . A 1 LYS HE3 . 17958 1 10 . 1 1 1 1 LYS C C 13 171.3010 0.2 . 1 . . . A 1 LYS C . 17958 1 11 . 1 1 1 1 LYS CA C 13 56.1390 0.2 . 1 . . . A 1 LYS CA . 17958 1 12 . 1 1 1 1 LYS CB C 13 32.9800 0.2 . 1 . . . A 1 LYS CB . 17958 1 13 . 1 1 1 1 LYS CG C 13 23.7610 0.2 . 1 . . . A 1 LYS CG . 17958 1 14 . 1 1 1 1 LYS CD C 13 28.7450 0.2 . 1 . . . A 1 LYS CD . 17958 1 15 . 1 1 2 2 TYR H H 1 8.2020 0.02 . 1 . . . A 2 TYR H . 17958 1 16 . 1 1 2 2 TYR HA H 1 4.5850 0.02 . 1 . . . A 2 TYR HA . 17958 1 17 . 1 1 2 2 TYR HB2 H 1 3.0510 0.02 . 1 . . . A 2 TYR HB2 . 17958 1 18 . 1 1 2 2 TYR HB3 H 1 2.9350 0.02 . 1 . . . A 2 TYR HB3 . 17958 1 19 . 1 1 2 2 TYR C C 13 174.9720 0.2 . 1 . . . A 2 TYR C . 17958 1 20 . 1 1 2 2 TYR CA C 13 58.1190 0.2 . 1 . . . A 2 TYR CA . 17958 1 21 . 1 1 2 2 TYR CB C 13 38.9650 0.2 . 1 . . . A 2 TYR CB . 17958 1 22 . 1 1 2 2 TYR N N 15 121.3770 0.2 . 1 . . . A 2 TYR N . 17958 1 23 . 1 1 3 3 TYR H H 1 7.6800 0.02 . 1 . . . A 3 TYR H . 17958 1 24 . 1 1 3 3 TYR HA H 1 4.5220 0.02 . 1 . . . A 3 TYR HA . 17958 1 25 . 1 1 3 3 TYR HB2 H 1 3.0940 0.02 . 1 . . . A 3 TYR HB2 . 17958 1 26 . 1 1 3 3 TYR HB3 H 1 2.8720 0.02 . 1 . . . A 3 TYR HB3 . 17958 1 27 . 1 1 3 3 TYR C C 13 175.8320 0.2 . 1 . . . A 3 TYR C . 17958 1 28 . 1 1 3 3 TYR CA C 13 58.1050 0.2 . 1 . . . A 3 TYR CA . 17958 1 29 . 1 1 3 3 TYR CB C 13 38.6830 0.2 . 1 . . . A 3 TYR CB . 17958 1 30 . 1 1 3 3 TYR N N 15 122.1590 0.2 . 1 . . . A 3 TYR N . 17958 1 31 . 1 1 4 4 GLY H H 1 6.9400 0.02 . 1 . . . A 4 GLY H . 17958 1 32 . 1 1 4 4 GLY HA2 H 1 3.9200 0.02 . 1 . . . A 4 GLY HA2 . 17958 1 33 . 1 1 4 4 GLY HA3 H 1 3.7670 0.02 . 1 . . . A 4 GLY HA3 . 17958 1 34 . 1 1 4 4 GLY C C 13 173.9590 0.2 . 1 . . . A 4 GLY C . 17958 1 35 . 1 1 4 4 GLY CA C 13 45.7330 0.2 . 1 . . . A 4 GLY CA . 17958 1 36 . 1 1 4 4 GLY N N 15 106.4930 0.2 . 1 . . . A 4 GLY N . 17958 1 37 . 1 1 5 5 ASN H H 1 7.9730 0.02 . 1 . . . A 5 ASN H . 17958 1 38 . 1 1 5 5 ASN HA H 1 4.7240 0.02 . 1 . . . A 5 ASN HA . 17958 1 39 . 1 1 5 5 ASN HB2 H 1 2.9110 0.02 . 1 . . . A 5 ASN HB2 . 17958 1 40 . 1 1 5 5 ASN HB3 H 1 2.9050 0.02 . 1 . . . A 5 ASN HB3 . 17958 1 41 . 1 1 5 5 ASN C C 13 176.3120 0.2 . 1 . . . A 5 ASN C . 17958 1 42 . 1 1 5 5 ASN CA C 13 54.2930 0.2 . 1 . . . A 5 ASN CA . 17958 1 43 . 1 1 5 5 ASN CB C 13 38.3490 0.2 . 1 . . . A 5 ASN CB . 17958 1 44 . 1 1 5 5 ASN N N 15 117.0750 0.2 . 1 . . . A 5 ASN N . 17958 1 45 . 1 1 6 6 GLY H H 1 8.2790 0.02 . 1 . . . A 6 GLY H . 17958 1 46 . 1 1 6 6 GLY HA2 H 1 3.9950 0.02 . 1 . . . A 6 GLY HA2 . 17958 1 47 . 1 1 6 6 GLY HA3 H 1 3.9410 0.02 . 1 . . . A 6 GLY HA3 . 17958 1 48 . 1 1 6 6 GLY C C 13 175.5280 0.2 . 1 . . . A 6 GLY C . 17958 1 49 . 1 1 6 6 GLY CA C 13 46.5230 0.2 . 1 . . . A 6 GLY CA . 17958 1 50 . 1 1 6 6 GLY N N 15 107.2790 0.2 . 1 . . . A 6 GLY N . 17958 1 51 . 1 1 7 7 VAL H H 1 7.8350 0.02 . 1 . . . A 7 VAL H . 17958 1 52 . 1 1 7 7 VAL HA H 1 3.8420 0.02 . 1 . . . A 7 VAL HA . 17958 1 53 . 1 1 7 7 VAL HB H 1 2.1580 0.02 . 1 . . . A 7 VAL HB . 17958 1 54 . 1 1 7 7 VAL HG11 H 1 1.0210 0.02 . 1 . . . A 7 VAL HG11 . 17958 1 55 . 1 1 7 7 VAL HG12 H 1 1.0210 0.02 . 1 . . . A 7 VAL HG12 . 17958 1 56 . 1 1 7 7 VAL HG13 H 1 1.0210 0.02 . 1 . . . A 7 VAL HG13 . 17958 1 57 . 1 1 7 7 VAL HG21 H 1 0.9440 0.02 . 1 . . . A 7 VAL HG21 . 17958 1 58 . 1 1 7 7 VAL HG22 H 1 0.9440 0.02 . 1 . . . A 7 VAL HG22 . 17958 1 59 . 1 1 7 7 VAL HG23 H 1 0.9440 0.02 . 1 . . . A 7 VAL HG23 . 17958 1 60 . 1 1 7 7 VAL C C 13 177.0590 0.2 . 1 . . . A 7 VAL C . 17958 1 61 . 1 1 7 7 VAL CA C 13 65.5940 0.2 . 1 . . . A 7 VAL CA . 17958 1 62 . 1 1 7 7 VAL CB C 13 32.0230 0.2 . 1 . . . A 7 VAL CB . 17958 1 63 . 1 1 7 7 VAL CG1 C 13 20.9530 0.2 . 1 . . . A 7 VAL CG1 . 17958 1 64 . 1 1 7 7 VAL CG2 C 13 20.2610 0.2 . 1 . . . A 7 VAL CG2 . 17958 1 65 . 1 1 7 7 VAL N N 15 121.5660 0.2 . 1 . . . A 7 VAL N . 17958 1 66 . 1 1 8 8 HIS H H 1 8.0930 0.02 . 1 . . . A 8 HIS H . 17958 1 67 . 1 1 8 8 HIS HA H 1 4.5260 0.02 . 1 . . . A 8 HIS HA . 17958 1 68 . 1 1 8 8 HIS HB2 H 1 3.3720 0.02 . 1 . . . A 8 HIS HB2 . 17958 1 69 . 1 1 8 8 HIS HB3 H 1 3.3650 0.02 . 1 . . . A 8 HIS HB3 . 17958 1 70 . 1 1 8 8 HIS C C 13 176.4790 0.2 . 1 . . . A 8 HIS C . 17958 1 71 . 1 1 8 8 HIS CA C 13 57.9520 0.2 . 1 . . . A 8 HIS CA . 17958 1 72 . 1 1 8 8 HIS CB C 13 28.3510 0.2 . 1 . . . A 8 HIS CB . 17958 1 73 . 1 1 8 8 HIS N N 15 117.8060 0.2 . 1 . . . A 8 HIS N . 17958 1 74 . 1 1 9 9 LEU H H 1 8.2550 0.02 . 1 . . . A 9 LEU H . 17958 1 75 . 1 1 9 9 LEU HA H 1 4.2340 0.02 . 1 . . . A 9 LEU HA . 17958 1 76 . 1 1 9 9 LEU HB2 H 1 1.8350 0.02 . 1 . . . A 9 LEU HB2 . 17958 1 77 . 1 1 9 9 LEU HB3 H 1 1.7150 0.02 . 1 . . . A 9 LEU HB3 . 17958 1 78 . 1 1 9 9 LEU HG H 1 1.7300 0.02 . 1 . . . A 9 LEU HG . 17958 1 79 . 1 1 9 9 LEU HD11 H 1 0.9560 0.02 . 1 . . . A 9 LEU HD11 . 17958 1 80 . 1 1 9 9 LEU HD12 H 1 0.9560 0.02 . 1 . . . A 9 LEU HD12 . 17958 1 81 . 1 1 9 9 LEU HD13 H 1 0.9560 0.02 . 1 . . . A 9 LEU HD13 . 17958 1 82 . 1 1 9 9 LEU HD21 H 1 0.9330 0.02 . 1 . . . A 9 LEU HD21 . 17958 1 83 . 1 1 9 9 LEU HD22 H 1 0.9330 0.02 . 1 . . . A 9 LEU HD22 . 17958 1 84 . 1 1 9 9 LEU HD23 H 1 0.9330 0.02 . 1 . . . A 9 LEU HD23 . 17958 1 85 . 1 1 9 9 LEU C C 13 178.4490 0.2 . 1 . . . A 9 LEU C . 17958 1 86 . 1 1 9 9 LEU CA C 13 57.7810 0.2 . 1 . . . A 9 LEU CA . 17958 1 87 . 1 1 9 9 LEU CB C 13 42.2540 0.2 . 1 . . . A 9 LEU CB . 17958 1 88 . 1 1 9 9 LEU CG C 13 27.0660 0.2 . 1 . . . A 9 LEU CG . 17958 1 89 . 1 1 9 9 LEU CD1 C 13 24.1060 0.2 . 1 . . . A 9 LEU CD1 . 17958 1 90 . 1 1 9 9 LEU CD2 C 13 22.6810 0.2 . 1 . . . A 9 LEU CD2 . 17958 1 91 . 1 1 9 9 LEU N N 15 120.8560 0.2 . 1 . . . A 9 LEU N . 17958 1 92 . 1 1 10 10 THR H H 1 8.0080 0.02 . 1 . . . A 10 THR H . 17958 1 93 . 1 1 10 10 THR HA H 1 4.1940 0.02 . 1 . . . A 10 THR HA . 17958 1 94 . 1 1 10 10 THR HB H 1 4.3820 0.02 . 1 . . . A 10 THR HB . 17958 1 95 . 1 1 10 10 THR HG21 H 1 1.3160 0.02 . 1 . . . A 10 THR HG21 . 17958 1 96 . 1 1 10 10 THR HG22 H 1 1.3160 0.02 . 1 . . . A 10 THR HG22 . 17958 1 97 . 1 1 10 10 THR HG23 H 1 1.3160 0.02 . 1 . . . A 10 THR HG23 . 17958 1 98 . 1 1 10 10 THR C C 13 175.6710 0.2 . 1 . . . A 10 THR C . 17958 1 99 . 1 1 10 10 THR CA C 13 65.1570 0.2 . 1 . . . A 10 THR CA . 17958 1 100 . 1 1 10 10 THR CB C 13 69.8500 0.2 . 1 . . . A 10 THR CB . 17958 1 101 . 1 1 10 10 THR CG2 C 13 20.5350 0.2 . 1 . . . A 10 THR CG2 . 17958 1 102 . 1 1 10 10 THR N N 15 113.9480 0.2 . 1 . . . A 10 THR N . 17958 1 103 . 1 1 11 11 LYS H H 1 8.3120 0.02 . 1 . . . A 11 LYS H . 17958 1 104 . 1 1 11 11 LYS HA H 1 4.1820 0.02 . 1 . . . A 11 LYS HA . 17958 1 105 . 1 1 11 11 LYS HB2 H 1 1.9570 0.02 . 1 . . . A 11 LYS HB2 . 17958 1 106 . 1 1 11 11 LYS HB3 H 1 1.9500 0.02 . 1 . . . A 11 LYS HB3 . 17958 1 107 . 1 1 11 11 LYS HG2 H 1 1.6390 0.02 . 1 . . . A 11 LYS HG2 . 17958 1 108 . 1 1 11 11 LYS HG3 H 1 1.4860 0.02 . 1 . . . A 11 LYS HG3 . 17958 1 109 . 1 1 11 11 LYS HD2 H 1 1.7180 0.02 . 1 . . . A 11 LYS HD2 . 17958 1 110 . 1 1 11 11 LYS HD3 H 1 1.7130 0.02 . 1 . . . A 11 LYS HD3 . 17958 1 111 . 1 1 11 11 LYS HE2 H 1 2.9880 0.02 . 1 . . . A 11 LYS HE2 . 17958 1 112 . 1 1 11 11 LYS HE3 H 1 2.9850 0.02 . 1 . . . A 11 LYS HE3 . 17958 1 113 . 1 1 11 11 LYS C C 13 178.4480 0.2 . 1 . . . A 11 LYS C . 17958 1 114 . 1 1 11 11 LYS CA C 13 59.1040 0.2 . 1 . . . A 11 LYS CA . 17958 1 115 . 1 1 11 11 LYS CB C 13 32.1650 0.2 . 1 . . . A 11 LYS CB . 17958 1 116 . 1 1 11 11 LYS CG C 13 25.1820 0.2 . 1 . . . A 11 LYS CG . 17958 1 117 . 1 1 11 11 LYS CD C 13 28.8750 0.2 . 1 . . . A 11 LYS CD . 17958 1 118 . 1 1 11 11 LYS CE C 13 42.1900 0.2 . 1 . . . A 11 LYS CE . 17958 1 119 . 1 1 11 11 LYS N N 15 120.2150 0.2 . 1 . . . A 11 LYS N . 17958 1 120 . 1 1 12 12 SER H H 1 8.0680 0.02 . 1 . . . A 12 SER H . 17958 1 121 . 1 1 12 12 SER HA H 1 4.3180 0.02 . 1 . . . A 12 SER HA . 17958 1 122 . 1 1 12 12 SER HB2 H 1 4.0790 0.02 . 1 . . . A 12 SER HB2 . 17958 1 123 . 1 1 12 12 SER HB3 H 1 3.9590 0.02 . 1 . . . A 12 SER HB3 . 17958 1 124 . 1 1 12 12 SER C C 13 175.6350 0.2 . 1 . . . A 12 SER C . 17958 1 125 . 1 1 12 12 SER CA C 13 61.1560 0.2 . 1 . . . A 12 SER CA . 17958 1 126 . 1 1 12 12 SER CB C 13 63.0740 0.2 . 1 . . . A 12 SER CB . 17958 1 127 . 1 1 12 12 SER N N 15 114.5970 0.2 . 1 . . . A 12 SER N . 17958 1 128 . 1 1 13 13 GLY H H 1 8.2160 0.02 . 1 . . . A 13 GLY H . 17958 1 129 . 1 1 13 13 GLY HA2 H 1 3.9510 0.02 . 1 . . . A 13 GLY HA2 . 17958 1 130 . 1 1 13 13 GLY C C 13 175.7760 0.2 . 1 . . . A 13 GLY C . 17958 1 131 . 1 1 13 13 GLY CA C 13 46.5710 0.2 . 1 . . . A 13 GLY CA . 17958 1 132 . 1 1 13 13 GLY N N 15 109.5630 0.2 . 1 . . . A 13 GLY N . 17958 1 133 . 1 1 14 14 LEU H H 1 8.1730 0.02 . 1 . . . A 14 LEU H . 17958 1 134 . 1 1 14 14 LEU HA H 1 4.3120 0.02 . 1 . . . A 14 LEU HA . 17958 1 135 . 1 1 14 14 LEU HB2 H 1 1.8560 0.02 . 1 . . . A 14 LEU HB2 . 17958 1 136 . 1 1 14 14 LEU HB3 H 1 1.6020 0.02 . 1 . . . A 14 LEU HB3 . 17958 1 137 . 1 1 14 14 LEU HG H 1 1.8180 0.02 . 1 . . . A 14 LEU HG . 17958 1 138 . 1 1 14 14 LEU HD11 H 1 0.9610 0.02 . 1 . . . A 14 LEU HD11 . 17958 1 139 . 1 1 14 14 LEU HD12 H 1 0.9610 0.02 . 1 . . . A 14 LEU HD12 . 17958 1 140 . 1 1 14 14 LEU HD13 H 1 0.9610 0.02 . 1 . . . A 14 LEU HD13 . 17958 1 141 . 1 1 14 14 LEU HD21 H 1 0.9440 0.02 . 1 . . . A 14 LEU HD21 . 17958 1 142 . 1 1 14 14 LEU HD22 H 1 0.9440 0.02 . 1 . . . A 14 LEU HD22 . 17958 1 143 . 1 1 14 14 LEU HD23 H 1 0.9440 0.02 . 1 . . . A 14 LEU HD23 . 17958 1 144 . 1 1 14 14 LEU C C 13 178.6240 0.2 . 1 . . . A 14 LEU C . 17958 1 145 . 1 1 14 14 LEU CA C 13 57.4840 0.2 . 1 . . . A 14 LEU CA . 17958 1 146 . 1 1 14 14 LEU CB C 13 42.0610 0.2 . 1 . . . A 14 LEU CB . 17958 1 147 . 1 1 14 14 LEU CG C 13 26.9090 0.2 . 1 . . . A 14 LEU CG . 17958 1 148 . 1 1 14 14 LEU CD1 C 13 24.2800 0.2 . 1 . . . A 14 LEU CD1 . 17958 1 149 . 1 1 14 14 LEU CD2 C 13 24.2800 0.2 . 1 . . . A 14 LEU CD2 . 17958 1 150 . 1 1 14 14 LEU N N 15 121.3460 0.2 . 1 . . . A 14 LEU N . 17958 1 151 . 1 1 15 15 SER H H 1 7.9450 0.02 . 1 . . . A 15 SER H . 17958 1 152 . 1 1 15 15 SER HA H 1 4.3850 0.02 . 1 . . . A 15 SER HA . 17958 1 153 . 1 1 15 15 SER HB2 H 1 4.1620 0.02 . 1 . . . A 15 SER HB2 . 17958 1 154 . 1 1 15 15 SER HB3 H 1 4.0140 0.02 . 1 . . . A 15 SER HB3 . 17958 1 155 . 1 1 15 15 SER C C 13 175.9640 0.2 . 1 . . . A 15 SER C . 17958 1 156 . 1 1 15 15 SER CA C 13 61.2010 0.2 . 1 . . . A 15 SER CA . 17958 1 157 . 1 1 15 15 SER CB C 13 63.3970 0.2 . 1 . . . A 15 SER CB . 17958 1 158 . 1 1 15 15 SER N N 15 113.7950 0.2 . 1 . . . A 15 SER N . 17958 1 159 . 1 1 16 16 VAL H H 1 7.9130 0.02 . 1 . . . A 16 VAL H . 17958 1 160 . 1 1 16 16 VAL HA H 1 3.9920 0.02 . 1 . . . A 16 VAL HA . 17958 1 161 . 1 1 16 16 VAL HB H 1 2.1670 0.02 . 1 . . . A 16 VAL HB . 17958 1 162 . 1 1 16 16 VAL HG11 H 1 1.0780 0.02 . 1 . . . A 16 VAL HG11 . 17958 1 163 . 1 1 16 16 VAL HG12 H 1 1.0780 0.02 . 1 . . . A 16 VAL HG12 . 17958 1 164 . 1 1 16 16 VAL HG13 H 1 1.0780 0.02 . 1 . . . A 16 VAL HG13 . 17958 1 165 . 1 1 16 16 VAL HG21 H 1 0.9450 0.02 . 1 . . . A 16 VAL HG21 . 17958 1 166 . 1 1 16 16 VAL HG22 H 1 0.9450 0.02 . 1 . . . A 16 VAL HG22 . 17958 1 167 . 1 1 16 16 VAL HG23 H 1 0.9450 0.02 . 1 . . . A 16 VAL HG23 . 17958 1 168 . 1 1 16 16 VAL C C 13 177.1760 0.2 . 1 . . . A 16 VAL C . 17958 1 169 . 1 1 16 16 VAL CA C 13 65.4190 0.2 . 1 . . . A 16 VAL CA . 17958 1 170 . 1 1 16 16 VAL CB C 13 32.0140 0.2 . 1 . . . A 16 VAL CB . 17958 1 171 . 1 1 16 16 VAL CG1 C 13 21.1330 0.2 . 1 . . . A 16 VAL CG1 . 17958 1 172 . 1 1 16 16 VAL CG2 C 13 20.2630 0.2 . 1 . . . A 16 VAL CG2 . 17958 1 173 . 1 1 16 16 VAL N N 15 121.9650 0.2 . 1 . . . A 16 VAL N . 17958 1 174 . 1 1 17 17 ASN H H 1 8.0010 0.02 . 1 . . . A 17 ASN H . 17958 1 175 . 1 1 17 17 ASN HA H 1 4.6320 0.02 . 1 . . . A 17 ASN HA . 17958 1 176 . 1 1 17 17 ASN HB2 H 1 2.9430 0.02 . 1 . . . A 17 ASN HB2 . 17958 1 177 . 1 1 17 17 ASN HB3 H 1 2.8890 0.02 . 1 . . . A 17 ASN HB3 . 17958 1 178 . 1 1 17 17 ASN C C 13 176.9300 0.2 . 1 . . . A 17 ASN C . 17958 1 179 . 1 1 17 17 ASN CA C 13 55.8560 0.2 . 1 . . . A 17 ASN CA . 17958 1 180 . 1 1 17 17 ASN CB C 13 38.6350 0.2 . 1 . . . A 17 ASN CB . 17958 1 181 . 1 1 17 17 ASN N N 15 118.7540 0.2 . 1 . . . A 17 ASN N . 17958 1 182 . 1 1 18 18 TRP H H 1 8.4080 0.02 . 1 . . . A 18 TRP H . 17958 1 183 . 1 1 18 18 TRP HA H 1 4.4750 0.02 . 1 . . . A 18 TRP HA . 17958 1 184 . 1 1 18 18 TRP HB2 H 1 3.4430 0.02 . 1 . . . A 18 TRP HB2 . 17958 1 185 . 1 1 18 18 TRP C C 13 177.7780 0.2 . 1 . . . A 18 TRP C . 17958 1 186 . 1 1 18 18 TRP CA C 13 60.6370 0.2 . 1 . . . A 18 TRP CA . 17958 1 187 . 1 1 18 18 TRP CB C 13 28.8400 0.2 . 1 . . . A 18 TRP CB . 17958 1 188 . 1 1 18 18 TRP N N 15 120.8110 0.2 . 1 . . . A 18 TRP N . 17958 1 189 . 1 1 19 19 GLY H H 1 8.3950 0.02 . 1 . . . A 19 GLY H . 17958 1 190 . 1 1 19 19 GLY HA2 H 1 3.9710 0.02 . 1 . . . A 19 GLY HA2 . 17958 1 191 . 1 1 19 19 GLY HA3 H 1 3.8400 0.02 . 1 . . . A 19 GLY HA3 . 17958 1 192 . 1 1 19 19 GLY C C 13 177.0370 0.2 . 1 . . . A 19 GLY C . 17958 1 193 . 1 1 19 19 GLY CA C 13 47.2130 0.2 . 1 . . . A 19 GLY CA . 17958 1 194 . 1 1 19 19 GLY N N 15 105.5980 0.2 . 1 . . . A 19 GLY N . 17958 1 195 . 1 1 20 20 GLU H H 1 8.3450 0.02 . 1 . . . A 20 GLU H . 17958 1 196 . 1 1 20 20 GLU HA H 1 4.1530 0.02 . 1 . . . A 20 GLU HA . 17958 1 197 . 1 1 20 20 GLU HB2 H 1 2.3500 0.02 . 1 . . . A 20 GLU HB2 . 17958 1 198 . 1 1 20 20 GLU HB3 H 1 2.1940 0.02 . 1 . . . A 20 GLU HB3 . 17958 1 199 . 1 1 20 20 GLU HG2 H 1 2.6980 0.02 . 1 . . . A 20 GLU HG2 . 17958 1 200 . 1 1 20 20 GLU HG3 H 1 2.5300 0.02 . 1 . . . A 20 GLU HG3 . 17958 1 201 . 1 1 20 20 GLU C C 13 177.7920 0.2 . 1 . . . A 20 GLU C . 17958 1 202 . 1 1 20 20 GLU CA C 13 59.0980 0.2 . 1 . . . A 20 GLU CA . 17958 1 203 . 1 1 20 20 GLU CB C 13 27.9260 0.2 . 1 . . . A 20 GLU CB . 17958 1 204 . 1 1 20 20 GLU CG C 13 32.6580 0.2 . 1 . . . A 20 GLU CG . 17958 1 205 . 1 1 20 20 GLU N N 15 121.6560 0.2 . 1 . . . A 20 GLU N . 17958 1 206 . 1 1 21 21 ALA H H 1 8.0650 0.02 . 1 . . . A 21 ALA H . 17958 1 207 . 1 1 21 21 ALA HA H 1 4.1060 0.02 . 1 . . . A 21 ALA HA . 17958 1 208 . 1 1 21 21 ALA HB1 H 1 1.5170 0.02 . 1 . . . A 21 ALA HB1 . 17958 1 209 . 1 1 21 21 ALA HB2 H 1 1.5170 0.02 . 1 . . . A 21 ALA HB2 . 17958 1 210 . 1 1 21 21 ALA HB3 H 1 1.5170 0.02 . 1 . . . A 21 ALA HB3 . 17958 1 211 . 1 1 21 21 ALA C C 13 180.5520 0.2 . 1 . . . A 21 ALA C . 17958 1 212 . 1 1 21 21 ALA CA C 13 55.3300 0.2 . 1 . . . A 21 ALA CA . 17958 1 213 . 1 1 21 21 ALA CB C 13 17.4530 0.2 . 1 . . . A 21 ALA CB . 17958 1 214 . 1 1 21 21 ALA N N 15 122.6880 0.2 . 1 . . . A 21 ALA N . 17958 1 215 . 1 1 22 22 PHE H H 1 8.8560 0.02 . 1 . . . A 22 PHE H . 17958 1 216 . 1 1 22 22 PHE HA H 1 4.1660 0.02 . 1 . . . A 22 PHE HA . 17958 1 217 . 1 1 22 22 PHE HB2 H 1 2.9050 0.02 . 1 . . . A 22 PHE HB2 . 17958 1 218 . 1 1 22 22 PHE HB3 H 1 2.6830 0.02 . 1 . . . A 22 PHE HB3 . 17958 1 219 . 1 1 22 22 PHE C C 13 177.8770 0.2 . 1 . . . A 22 PHE C . 17958 1 220 . 1 1 22 22 PHE CA C 13 61.1030 0.2 . 1 . . . A 22 PHE CA . 17958 1 221 . 1 1 22 22 PHE CB C 13 38.9860 0.2 . 1 . . . A 22 PHE CB . 17958 1 222 . 1 1 22 22 PHE N N 15 119.8650 0.2 . 1 . . . A 22 PHE N . 17958 1 223 . 1 1 23 23 SER H H 1 8.2380 0.02 . 1 . . . A 23 SER H . 17958 1 224 . 1 1 23 23 SER HA H 1 4.1120 0.02 . 1 . . . A 23 SER HA . 17958 1 225 . 1 1 23 23 SER HB2 H 1 4.1470 0.02 . 1 . . . A 23 SER HB2 . 17958 1 226 . 1 1 23 23 SER HB3 H 1 4.0520 0.02 . 1 . . . A 23 SER HB3 . 17958 1 227 . 1 1 23 23 SER C C 13 177.3010 0.2 . 1 . . . A 23 SER C . 17958 1 228 . 1 1 23 23 SER CA C 13 61.5550 0.2 . 1 . . . A 23 SER CA . 17958 1 229 . 1 1 23 23 SER CB C 13 63.0240 0.2 . 1 . . . A 23 SER CB . 17958 1 230 . 1 1 23 23 SER N N 15 113.3330 0.2 . 1 . . . A 23 SER N . 17958 1 231 . 1 1 24 24 ALA H H 1 8.4370 0.02 . 1 . . . A 24 ALA H . 17958 1 232 . 1 1 24 24 ALA HA H 1 4.1570 0.02 . 1 . . . A 24 ALA HA . 17958 1 233 . 1 1 24 24 ALA HB1 H 1 1.5530 0.02 . 1 . . . A 24 ALA HB1 . 17958 1 234 . 1 1 24 24 ALA HB2 H 1 1.5530 0.02 . 1 . . . A 24 ALA HB2 . 17958 1 235 . 1 1 24 24 ALA HB3 H 1 1.5530 0.02 . 1 . . . A 24 ALA HB3 . 17958 1 236 . 1 1 24 24 ALA C C 13 180.1360 0.2 . 1 . . . A 24 ALA C . 17958 1 237 . 1 1 24 24 ALA CA C 13 55.5710 0.2 . 1 . . . A 24 ALA CA . 17958 1 238 . 1 1 24 24 ALA CB C 13 17.4200 0.2 . 1 . . . A 24 ALA CB . 17958 1 239 . 1 1 24 24 ALA N N 15 125.8340 0.2 . 1 . . . A 24 ALA N . 17958 1 240 . 1 1 25 25 GLY H H 1 8.0380 0.02 . 1 . . . A 25 GLY H . 17958 1 241 . 1 1 25 25 GLY HA2 H 1 3.9170 0.02 . 1 . . . A 25 GLY HA2 . 17958 1 242 . 1 1 25 25 GLY HA3 H 1 3.8000 0.02 . 1 . . . A 25 GLY HA3 . 17958 1 243 . 1 1 25 25 GLY C C 13 175.9660 0.2 . 1 . . . A 25 GLY C . 17958 1 244 . 1 1 25 25 GLY CA C 13 47.1040 0.2 . 1 . . . A 25 GLY CA . 17958 1 245 . 1 1 25 25 GLY N N 15 106.1830 0.2 . 1 . . . A 25 GLY N . 17958 1 246 . 1 1 26 26 VAL H H 1 8.0930 0.02 . 1 . . . A 26 VAL H . 17958 1 247 . 1 1 26 26 VAL HA H 1 3.6480 0.02 . 1 . . . A 26 VAL HA . 17958 1 248 . 1 1 26 26 VAL HB H 1 1.9360 0.02 . 1 . . . A 26 VAL HB . 17958 1 249 . 1 1 26 26 VAL HG11 H 1 0.7810 0.02 . 1 . . . A 26 VAL HG11 . 17958 1 250 . 1 1 26 26 VAL HG12 H 1 0.7810 0.02 . 1 . . . A 26 VAL HG12 . 17958 1 251 . 1 1 26 26 VAL HG13 H 1 0.7810 0.02 . 1 . . . A 26 VAL HG13 . 17958 1 252 . 1 1 26 26 VAL HG21 H 1 0.7180 0.02 . 1 . . . A 26 VAL HG21 . 17958 1 253 . 1 1 26 26 VAL HG22 H 1 0.7180 0.02 . 1 . . . A 26 VAL HG22 . 17958 1 254 . 1 1 26 26 VAL HG23 H 1 0.7180 0.02 . 1 . . . A 26 VAL HG23 . 17958 1 255 . 1 1 26 26 VAL C C 13 178.0380 0.2 . 1 . . . A 26 VAL C . 17958 1 256 . 1 1 26 26 VAL CA C 13 66.5690 0.2 . 1 . . . A 26 VAL CA . 17958 1 257 . 1 1 26 26 VAL CB C 13 31.5560 0.2 . 1 . . . A 26 VAL CB . 17958 1 258 . 1 1 26 26 VAL CG1 C 13 20.2550 0.2 . 1 . . . A 26 VAL CG1 . 17958 1 259 . 1 1 26 26 VAL CG2 C 13 21.7470 0.2 . 1 . . . A 26 VAL CG2 . 17958 1 260 . 1 1 26 26 VAL N N 15 120.8360 0.2 . 1 . . . A 26 VAL N . 17958 1 261 . 1 1 27 27 HIS H H 1 8.0050 0.02 . 1 . . . A 27 HIS H . 17958 1 262 . 1 1 27 27 HIS HA H 1 4.2220 0.02 . 1 . . . A 27 HIS HA . 17958 1 263 . 1 1 27 27 HIS HB2 H 1 3.2960 0.02 . 1 . . . A 27 HIS HB2 . 17958 1 264 . 1 1 27 27 HIS HB3 H 1 3.3020 0.02 . 1 . . . A 27 HIS HB3 . 17958 1 265 . 1 1 27 27 HIS C C 13 176.4460 0.2 . 1 . . . A 27 HIS C . 17958 1 266 . 1 1 27 27 HIS CA C 13 59.7030 0.2 . 1 . . . A 27 HIS CA . 17958 1 267 . 1 1 27 27 HIS CB C 13 27.4950 0.2 . 1 . . . A 27 HIS CB . 17958 1 268 . 1 1 27 27 HIS N N 15 115.1160 0.2 . 1 . . . A 27 HIS N . 17958 1 269 . 1 1 28 28 ARG H H 1 8.0900 0.02 . 1 . . . A 28 ARG H . 17958 1 270 . 1 1 28 28 ARG HA H 1 4.1450 0.02 . 1 . . . A 28 ARG HA . 17958 1 271 . 1 1 28 28 ARG HB2 H 1 2.2930 0.02 . 1 . . . A 28 ARG HB2 . 17958 1 272 . 1 1 28 28 ARG HB3 H 1 2.0320 0.02 . 1 . . . A 28 ARG HB3 . 17958 1 273 . 1 1 28 28 ARG HG2 H 1 1.7990 0.02 . 1 . . . A 28 ARG HG2 . 17958 1 274 . 1 1 28 28 ARG HG3 H 1 1.6620 0.02 . 1 . . . A 28 ARG HG3 . 17958 1 275 . 1 1 28 28 ARG HD2 H 1 3.1940 0.02 . 1 . . . A 28 ARG HD2 . 17958 1 276 . 1 1 28 28 ARG HD3 H 1 3.2010 0.02 . 1 . . . A 28 ARG HD3 . 17958 1 277 . 1 1 28 28 ARG C C 13 178.3900 0.2 . 1 . . . A 28 ARG C . 17958 1 278 . 1 1 28 28 ARG CA C 13 59.2110 0.2 . 1 . . . A 28 ARG CA . 17958 1 279 . 1 1 28 28 ARG CB C 13 29.5030 0.2 . 1 . . . A 28 ARG CB . 17958 1 280 . 1 1 28 28 ARG CG C 13 27.3960 0.2 . 1 . . . A 28 ARG CG . 17958 1 281 . 1 1 28 28 ARG CD C 13 43.1500 0.2 . 1 . . . A 28 ARG CD . 17958 1 282 . 1 1 28 28 ARG N N 15 119.0210 0.2 . 1 . . . A 28 ARG N . 17958 1 283 . 1 1 29 29 LEU H H 1 8.0570 0.02 . 1 . . . A 29 LEU H . 17958 1 284 . 1 1 29 29 LEU HA H 1 4.1570 0.02 . 1 . . . A 29 LEU HA . 17958 1 285 . 1 1 29 29 LEU HB2 H 1 1.8660 0.02 . 1 . . . A 29 LEU HB2 . 17958 1 286 . 1 1 29 29 LEU HB3 H 1 1.6480 0.02 . 1 . . . A 29 LEU HB3 . 17958 1 287 . 1 1 29 29 LEU HG H 1 1.7860 0.02 . 1 . . . A 29 LEU HG . 17958 1 288 . 1 1 29 29 LEU HD11 H 1 0.9130 0.02 . 1 . . . A 29 LEU HD11 . 17958 1 289 . 1 1 29 29 LEU HD12 H 1 0.9130 0.02 . 1 . . . A 29 LEU HD12 . 17958 1 290 . 1 1 29 29 LEU HD13 H 1 0.9130 0.02 . 1 . . . A 29 LEU HD13 . 17958 1 291 . 1 1 29 29 LEU HD21 H 1 0.9060 0.02 . 1 . . . A 29 LEU HD21 . 17958 1 292 . 1 1 29 29 LEU HD22 H 1 0.9060 0.02 . 1 . . . A 29 LEU HD22 . 17958 1 293 . 1 1 29 29 LEU HD23 H 1 0.9060 0.02 . 1 . . . A 29 LEU HD23 . 17958 1 294 . 1 1 29 29 LEU C C 13 179.1760 0.2 . 1 . . . A 29 LEU C . 17958 1 295 . 1 1 29 29 LEU CA C 13 57.4460 0.2 . 1 . . . A 29 LEU CA . 17958 1 296 . 1 1 29 29 LEU CB C 13 42.0460 0.2 . 1 . . . A 29 LEU CB . 17958 1 297 . 1 1 29 29 LEU CG C 13 27.0040 0.2 . 1 . . . A 29 LEU CG . 17958 1 298 . 1 1 29 29 LEU CD1 C 13 23.9560 0.2 . 1 . . . A 29 LEU CD1 . 17958 1 299 . 1 1 29 29 LEU CD2 C 13 22.6040 0.2 . 1 . . . A 29 LEU CD2 . 17958 1 300 . 1 1 29 29 LEU N N 15 120.2080 0.2 . 1 . . . A 29 LEU N . 17958 1 301 . 1 1 30 30 ALA H H 1 8.2420 0.02 . 1 . . . A 30 ALA H . 17958 1 302 . 1 1 30 30 ALA HA H 1 4.1970 0.02 . 1 . . . A 30 ALA HA . 17958 1 303 . 1 1 30 30 ALA HB1 H 1 1.4480 0.02 . 1 . . . A 30 ALA HB1 . 17958 1 304 . 1 1 30 30 ALA HB2 H 1 1.4480 0.02 . 1 . . . A 30 ALA HB2 . 17958 1 305 . 1 1 30 30 ALA HB3 H 1 1.4480 0.02 . 1 . . . A 30 ALA HB3 . 17958 1 306 . 1 1 30 30 ALA C C 13 178.3500 0.2 . 1 . . . A 30 ALA C . 17958 1 307 . 1 1 30 30 ALA CA C 13 53.8430 0.2 . 1 . . . A 30 ALA CA . 17958 1 308 . 1 1 30 30 ALA CB C 13 17.8330 0.2 . 1 . . . A 30 ALA CB . 17958 1 309 . 1 1 30 30 ALA N N 15 120.6040 0.2 . 1 . . . A 30 ALA N . 17958 1 310 . 1 1 31 31 ASN H H 1 7.7980 0.02 . 1 . . . A 31 ASN H . 17958 1 311 . 1 1 31 31 ASN HA H 1 4.7580 0.02 . 1 . . . A 31 ASN HA . 17958 1 312 . 1 1 31 31 ASN HB2 H 1 2.9660 0.02 . 1 . . . A 31 ASN HB2 . 17958 1 313 . 1 1 31 31 ASN HB3 H 1 2.8160 0.02 . 1 . . . A 31 ASN HB3 . 17958 1 314 . 1 1 31 31 ASN C C 13 175.9960 0.2 . 1 . . . A 31 ASN C . 17958 1 315 . 1 1 31 31 ASN CA C 13 53.3390 0.2 . 1 . . . A 31 ASN CA . 17958 1 316 . 1 1 31 31 ASN CB C 13 39.0960 0.2 . 1 . . . A 31 ASN CB . 17958 1 317 . 1 1 31 31 ASN N N 15 114.6060 0.2 . 1 . . . A 31 ASN N . 17958 1 318 . 1 1 32 32 GLY H H 1 8.0210 0.02 . 1 . . . A 32 GLY H . 17958 1 319 . 1 1 32 32 GLY HA3 H 1 3.9280 0.02 . 1 . . . A 32 GLY HA3 . 17958 1 320 . 1 1 32 32 GLY C C 13 174.8240 0.2 . 1 . . . A 32 GLY C . 17958 1 321 . 1 1 32 32 GLY CA C 13 45.9020 0.2 . 1 . . . A 32 GLY CA . 17958 1 322 . 1 1 32 32 GLY N N 15 106.8040 0.2 . 1 . . . A 32 GLY N . 17958 1 323 . 1 1 33 33 GLY H H 1 8.1560 0.02 . 1 . . . A 33 GLY H . 17958 1 324 . 1 1 33 33 GLY HA2 H 1 4.0170 0.02 . 1 . . . A 33 GLY HA2 . 17958 1 325 . 1 1 33 33 GLY HA3 H 1 3.8490 0.02 . 1 . . . A 33 GLY HA3 . 17958 1 326 . 1 1 33 33 GLY C C 13 173.8000 0.2 . 1 . . . A 33 GLY C . 17958 1 327 . 1 1 33 33 GLY CA C 13 45.4120 0.2 . 1 . . . A 33 GLY CA . 17958 1 328 . 1 1 33 33 GLY N N 15 107.1260 0.2 . 1 . . . A 33 GLY N . 17958 1 329 . 1 1 34 34 ASN H H 1 7.7770 0.02 . 1 . . . A 34 ASN H . 17958 1 330 . 1 1 34 34 ASN HA H 1 4.7390 0.02 . 1 . . . A 34 ASN HA . 17958 1 331 . 1 1 34 34 ASN HB2 H 1 2.8380 0.02 . 1 . . . A 34 ASN HB2 . 17958 1 332 . 1 1 34 34 ASN C C 13 175.0530 0.2 . 1 . . . A 34 ASN C . 17958 1 333 . 1 1 34 34 ASN CA C 13 53.1700 0.2 . 1 . . . A 34 ASN CA . 17958 1 334 . 1 1 34 34 ASN CB C 13 38.8570 0.2 . 1 . . . A 34 ASN CB . 17958 1 335 . 1 1 34 34 ASN N N 15 116.9720 0.2 . 1 . . . A 34 ASN N . 17958 1 336 . 1 1 35 35 GLY H H 1 7.8750 0.02 . 1 . . . A 35 GLY H . 17958 1 337 . 1 1 35 35 GLY HA2 H 1 3.8290 0.02 . 1 . . . A 35 GLY HA2 . 17958 1 338 . 1 1 35 35 GLY HA3 H 1 3.7150 0.02 . 1 . . . A 35 GLY HA3 . 17958 1 339 . 1 1 35 35 GLY C C 13 173.2010 0.2 . 1 . . . A 35 GLY C . 17958 1 340 . 1 1 35 35 GLY CA C 13 45.0650 0.2 . 1 . . . A 35 GLY CA . 17958 1 341 . 1 1 35 35 GLY N N 15 106.7580 0.2 . 1 . . . A 35 GLY N . 17958 1 342 . 1 1 36 36 PHE H H 1 7.5370 0.02 . 1 . . . A 36 PHE H . 17958 1 343 . 1 1 36 36 PHE HA H 1 4.5800 0.02 . 1 . . . A 36 PHE HA . 17958 1 344 . 1 1 36 36 PHE HB2 H 1 3.0510 0.02 . 1 . . . A 36 PHE HB2 . 17958 1 345 . 1 1 36 36 PHE HB3 H 1 2.9350 0.02 . 1 . . . A 36 PHE HB3 . 17958 1 346 . 1 1 36 36 PHE C C 13 174.9250 0.2 . 1 . . . A 36 PHE C . 17958 1 347 . 1 1 36 36 PHE CA C 13 57.9750 0.2 . 1 . . . A 36 PHE CA . 17958 1 348 . 1 1 36 36 PHE CB C 13 39.5420 0.2 . 1 . . . A 36 PHE CB . 17958 1 349 . 1 1 36 36 PHE N N 15 118.4860 0.2 . 1 . . . A 36 PHE N . 17958 1 350 . 1 1 37 37 TRP H H 1 7.4450 0.02 . 1 . . . A 37 TRP H . 17958 1 351 . 1 1 37 37 TRP HA H 1 4.7910 0.02 . 1 . . . A 37 TRP HA . 17958 1 352 . 1 1 37 37 TRP HB2 H 1 3.3900 0.02 . 1 . . . A 37 TRP HB2 . 17958 1 353 . 1 1 37 37 TRP HB3 H 1 3.3060 0.02 . 1 . . . A 37 TRP HB3 . 17958 1 354 . 1 1 37 37 TRP CA C 13 55.9450 0.2 . 1 . . . A 37 TRP CA . 17958 1 355 . 1 1 37 37 TRP CB C 13 29.2430 0.2 . 1 . . . A 37 TRP CB . 17958 1 356 . 1 1 37 37 TRP N N 15 119.5980 0.2 . 1 . . . A 37 TRP N . 17958 1 stop_ save_