data_17841 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17841 _Entry.Title ; GB98-T25I,L20A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-08-08 _Entry.Accession_date 2011-08-08 _Entry.Last_release_date 2012-02-28 _Entry.Original_release_date 2012-02-28 _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 NMR' _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 Yanan He . . . 17841 2 Yihong Chen . . . 17841 3 Patrick Alexander . . . 17841 4 Philip Bryan . . . 17841 5 John Orban . . . 17841 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' . 17841 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'De Novo protein' . 17841 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17841 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 238 17841 '15N chemical shifts' 59 17841 '1H chemical shifts' 359 17841 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 . . 2012-02-28 2011-08-08 original author . 17841 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17839 GA98 17841 BMRB 17840 GB98 17841 BMRB 17843 GB98-T25I 17841 PDB 2LHE 'BMRB Entry Tracking System' 17841 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17841 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22325777 _Citation.Full_citation . _Citation.Title 'Mutational tipping points for switching protein folds and functions' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 20 _Citation.Journal_issue 2 _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 283 _Citation.Page_last 291 _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 Yanan He . . . 17841 1 2 Yihong Chen . . . 17841 1 3 Patrick Alexander . . . 17841 1 4 Philip Bryan . . . 17841 1 5 John Orban . . . 17841 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17841 _Assembly.ID 1 _Assembly.Name GB98-T25I,L20A _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 GB98-T25I,L20A 1 $entity A . yes native no no . . . 17841 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17841 _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 ; TTYKLILNLKQAKEEAIKEA VDAGIAEKYFKLIANAKTVE GVWTYKDEIKTFTVTE ; _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 56 _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 6375.410 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _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 1 no BMRB 16117 . entity . . . . . 100.00 56 98.21 98.21 5.72e-28 . . . . 17841 1 2 no BMRB 17843 . entity . . . . . 100.00 56 98.21 98.21 6.24e-28 . . . . 17841 1 3 no PDB 2KDM . "Nmr Structures Of Ga95 And Gb95, Two Designed Proteins With 95% Sequence Identity But Different Folds And Functions" . . . . . 100.00 56 98.21 98.21 5.72e-28 . . . . 17841 1 4 no PDB 2LHE . Gb98-T25i,L20a . . . . . 100.00 56 100.00 100.00 9.66e-29 . . . . 17841 1 5 no PDB 2LHG . "Gb98-T25i Solution Structure" . . . . . 100.00 56 98.21 98.21 6.24e-28 . . . . 17841 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 . THR . 17841 1 2 . THR . 17841 1 3 . TYR . 17841 1 4 . LYS . 17841 1 5 . LEU . 17841 1 6 . ILE . 17841 1 7 . LEU . 17841 1 8 . ASN . 17841 1 9 . LEU . 17841 1 10 . LYS . 17841 1 11 . GLN . 17841 1 12 . ALA . 17841 1 13 . LYS . 17841 1 14 . GLU . 17841 1 15 . GLU . 17841 1 16 . ALA . 17841 1 17 . ILE . 17841 1 18 . LYS . 17841 1 19 . GLU . 17841 1 20 . ALA . 17841 1 21 . VAL . 17841 1 22 . ASP . 17841 1 23 . ALA . 17841 1 24 . GLY . 17841 1 25 . ILE . 17841 1 26 . ALA . 17841 1 27 . GLU . 17841 1 28 . LYS . 17841 1 29 . TYR . 17841 1 30 . PHE . 17841 1 31 . LYS . 17841 1 32 . LEU . 17841 1 33 . ILE . 17841 1 34 . ALA . 17841 1 35 . ASN . 17841 1 36 . ALA . 17841 1 37 . LYS . 17841 1 38 . THR . 17841 1 39 . VAL . 17841 1 40 . GLU . 17841 1 41 . GLY . 17841 1 42 . VAL . 17841 1 43 . TRP . 17841 1 44 . THR . 17841 1 45 . TYR . 17841 1 46 . LYS . 17841 1 47 . ASP . 17841 1 48 . GLU . 17841 1 49 . ILE . 17841 1 50 . LYS . 17841 1 51 . THR . 17841 1 52 . PHE . 17841 1 53 . THR . 17841 1 54 . VAL . 17841 1 55 . THR . 17841 1 56 . GLU . 17841 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 . THR 1 1 17841 1 . THR 2 2 17841 1 . TYR 3 3 17841 1 . LYS 4 4 17841 1 . LEU 5 5 17841 1 . ILE 6 6 17841 1 . LEU 7 7 17841 1 . ASN 8 8 17841 1 . LEU 9 9 17841 1 . LYS 10 10 17841 1 . GLN 11 11 17841 1 . ALA 12 12 17841 1 . LYS 13 13 17841 1 . GLU 14 14 17841 1 . GLU 15 15 17841 1 . ALA 16 16 17841 1 . ILE 17 17 17841 1 . LYS 18 18 17841 1 . GLU 19 19 17841 1 . ALA 20 20 17841 1 . VAL 21 21 17841 1 . ASP 22 22 17841 1 . ALA 23 23 17841 1 . GLY 24 24 17841 1 . ILE 25 25 17841 1 . ALA 26 26 17841 1 . GLU 27 27 17841 1 . LYS 28 28 17841 1 . TYR 29 29 17841 1 . PHE 30 30 17841 1 . LYS 31 31 17841 1 . LEU 32 32 17841 1 . ILE 33 33 17841 1 . ALA 34 34 17841 1 . ASN 35 35 17841 1 . ALA 36 36 17841 1 . LYS 37 37 17841 1 . THR 38 38 17841 1 . VAL 39 39 17841 1 . GLU 40 40 17841 1 . GLY 41 41 17841 1 . VAL 42 42 17841 1 . TRP 43 43 17841 1 . THR 44 44 17841 1 . TYR 45 45 17841 1 . LYS 46 46 17841 1 . ASP 47 47 17841 1 . GLU 48 48 17841 1 . ILE 49 49 17841 1 . LYS 50 50 17841 1 . THR 51 51 17841 1 . PHE 52 52 17841 1 . THR 53 53 17841 1 . VAL 54 54 17841 1 . THR 55 55 17841 1 . GLU 56 56 17841 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 17841 _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 $entity . . plasmid . 'synthetic gene' . . . . . . . . . . . . . . . . . . . . . . . PGB98-T25I,L20A . . . . 17841 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 17841 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21DE3 . . . . . . . . . . . . . . . PPAL8 . . . . . . 17841 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17841 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 GB98-T25I,L20A '[U-100% 13C; U-100% 15N]' . . 1 $entity . . . 0.1 0.3 mM . . . . 17841 1 2 'potassium phosphate' 'natural abundance' . . . . . . 100 . . mM . . . . 17841 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17841 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17841 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 17841 _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' 100 . mM 17841 1 pH 7.0 . pH 17841 1 pressure 1 . atm 17841 1 temperature 278 . K 17841 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17841 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 17841 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure determination' 17841 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 17841 _Software.ID 2 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 17841 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 17841 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17841 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17841 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 17841 3 stop_ save_ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 17841 _Software.ID 4 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17841 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing display' 17841 4 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 17841 _Software.ID 5 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 17841 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17841 5 stop_ save_ save_CSI _Software.Sf_category software _Software.Sf_framecode CSI _Software.Entry_ID 17841 _Software.ID 6 _Software.Name CSI _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Wishart, D.S. and B.D. Sykes.' . . 17841 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'secondary structure prediction' 17841 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 17841 _Software.ID 7 _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' . . 17841 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral angle restraints determination' 17841 7 stop_ save_ save_Procheck _Software.Sf_category software _Software.Sf_framecode Procheck _Software.Entry_ID 17841 _Software.ID 8 _Software.Name Procheck _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski, MacArthur, Smith, Jones, Hutchinson, Morris, Moss and Tho' . . 17841 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'protein structure quality check' 17841 8 stop_ save_ save_NOEID _Software.Sf_category software _Software.Sf_framecode NOEID _Software.Entry_ID 17841 _Software.ID 9 _Software.Name NOEID _Software.Version . _Software.Details 'home made program' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Lisa Parsons' . . 17841 9 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'generate noe peak lists' 17841 9 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 17841 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 17841 _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 Bruker DMX . 600 'with a Z axis gradient 1H/13C/15N triple resonance cryoprobe' . . 17841 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 17841 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 4 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 6 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 7 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 8 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 9 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 1 10 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17841 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 17841 _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 0.00 na indirect 0.251449530 . . . . . . . . . 17841 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 17841 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 17841 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 17841 _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-15N HSQC' . . . 17841 1 2 '3D CBCA(CO)NH' . . . 17841 1 3 '3D HNCACB' . . . 17841 1 4 '3D C(CO)NH' . . . 17841 1 5 '3D HNCO' . . . 17841 1 7 '3D 1H-13C NOESY aliphatic' . . . 17841 1 8 '3D 1H-13C NOESY aromatic' . . . 17841 1 9 '3D H(CCO)NH' . . . 17841 1 10 '3D HBHA(CO)NH' . . . 17841 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 THR HA H 1 4.103 0.029 . 1 . . . A 1 THR HA . 17841 1 2 . 1 1 1 1 THR HB H 1 3.783 0.021 . 1 . . . A 1 THR HB . 17841 1 3 . 1 1 1 1 THR HG21 H 1 0.695 0.008 . 1 . . . A 1 THR HG2 . 17841 1 4 . 1 1 1 1 THR HG22 H 1 0.695 0.008 . 1 . . . A 1 THR HG2 . 17841 1 5 . 1 1 1 1 THR HG23 H 1 0.695 0.008 . 1 . . . A 1 THR HG2 . 17841 1 6 . 1 1 1 1 THR CA C 13 62.09 0.272 . 1 . . . A 1 THR CA . 17841 1 7 . 1 1 1 1 THR CB C 13 69.395 0.52 . 1 . . . A 1 THR CB . 17841 1 8 . 1 1 1 1 THR CG2 C 13 20.965 0.098 . 1 . . . A 1 THR CG2 . 17841 1 9 . 1 1 2 2 THR H H 1 8.893 0.043 . 1 . . . A 2 THR H . 17841 1 10 . 1 1 2 2 THR HA H 1 4.339 0.039 . 1 . . . A 2 THR HA . 17841 1 11 . 1 1 2 2 THR HB H 1 3.861 0.053 . 1 . . . A 2 THR HB . 17841 1 12 . 1 1 2 2 THR HG21 H 1 1.109 0.031 . 1 . . . A 2 THR HG2 . 17841 1 13 . 1 1 2 2 THR HG22 H 1 1.109 0.031 . 1 . . . A 2 THR HG2 . 17841 1 14 . 1 1 2 2 THR HG23 H 1 1.109 0.031 . 1 . . . A 2 THR HG2 . 17841 1 15 . 1 1 2 2 THR C C 13 172.767 0.5 . 1 . . . A 2 THR C . 17841 1 16 . 1 1 2 2 THR CA C 13 63.395 0.067 . 1 . . . A 2 THR CA . 17841 1 17 . 1 1 2 2 THR CB C 13 68.565 0.464 . 1 . . . A 2 THR CB . 17841 1 18 . 1 1 2 2 THR CG2 C 13 22.764 0.099 . 1 . . . A 2 THR CG2 . 17841 1 19 . 1 1 2 2 THR N N 15 124.691 0.016 . 1 . . . A 2 THR N . 17841 1 20 . 1 1 3 3 TYR H H 1 8.919 0.056 . 1 . . . A 3 TYR H . 17841 1 21 . 1 1 3 3 TYR HA H 1 5.309 0.062 . 1 . . . A 3 TYR HA . 17841 1 22 . 1 1 3 3 TYR HB2 H 1 3.358 0.015 . 2 . . . A 3 TYR HB2 . 17841 1 23 . 1 1 3 3 TYR HB3 H 1 3.199 0.024 . 2 . . . A 3 TYR HB3 . 17841 1 24 . 1 1 3 3 TYR HD1 H 1 7.223 0.033 . 1 . . . A 3 TYR HD1 . 17841 1 25 . 1 1 3 3 TYR HD2 H 1 7.223 0.033 . 1 . . . A 3 TYR HD2 . 17841 1 26 . 1 1 3 3 TYR C C 13 174.699 0.5 . 1 . . . A 3 TYR C . 17841 1 27 . 1 1 3 3 TYR CA C 13 57.699 0.242 . 1 . . . A 3 TYR CA . 17841 1 28 . 1 1 3 3 TYR CB C 13 42.208 0.215 . 1 . . . A 3 TYR CB . 17841 1 29 . 1 1 3 3 TYR N N 15 127.529 0.2 . 1 . . . A 3 TYR N . 17841 1 30 . 1 1 4 4 LYS H H 1 8.945 0.061 . 1 . . . A 4 LYS H . 17841 1 31 . 1 1 4 4 LYS HA H 1 5.407 0.034 . 1 . . . A 4 LYS HA . 17841 1 32 . 1 1 4 4 LYS HB2 H 1 1.948 0.021 . 2 . . . A 4 LYS HB2 . 17841 1 33 . 1 1 4 4 LYS HB3 H 1 1.923 0.028 . 2 . . . A 4 LYS HB3 . 17841 1 34 . 1 1 4 4 LYS HG2 H 1 1.389 0.032 . 1 . . . A 4 LYS HG2 . 17841 1 35 . 1 1 4 4 LYS HG3 H 1 1.389 0.032 . 1 . . . A 4 LYS HG3 . 17841 1 36 . 1 1 4 4 LYS HE2 H 1 2.839 0.003 . 1 . . . A 4 LYS HE2 . 17841 1 37 . 1 1 4 4 LYS HE3 H 1 2.839 0.003 . 1 . . . A 4 LYS HE3 . 17841 1 38 . 1 1 4 4 LYS C C 13 173.089 0.5 . 1 . . . A 4 LYS C . 17841 1 39 . 1 1 4 4 LYS CA C 13 54.996 0.231 . 1 . . . A 4 LYS CA . 17841 1 40 . 1 1 4 4 LYS CB C 13 35.87 0.06 . 1 . . . A 4 LYS CB . 17841 1 41 . 1 1 4 4 LYS CG C 13 25.435 0.5 . 1 . . . A 4 LYS CG . 17841 1 42 . 1 1 4 4 LYS CD C 13 28.772 0.5 . 1 . . . A 4 LYS CD . 17841 1 43 . 1 1 4 4 LYS CE C 13 41.341 0.112 . 1 . . . A 4 LYS CE . 17841 1 44 . 1 1 4 4 LYS N N 15 121.034 0.2 . 1 . . . A 4 LYS N . 17841 1 45 . 1 1 5 5 LEU H H 1 8.844 0.041 . 1 . . . A 5 LEU H . 17841 1 46 . 1 1 5 5 LEU HA H 1 5.033 0.043 . 1 . . . A 5 LEU HA . 17841 1 47 . 1 1 5 5 LEU HB2 H 1 0.899 0.031 . 2 . . . A 5 LEU HB2 . 17841 1 48 . 1 1 5 5 LEU HB3 H 1 -1.001 0.01 . 2 . . . A 5 LEU HB3 . 17841 1 49 . 1 1 5 5 LEU HG H 1 1.553 0.014 . 1 . . . A 5 LEU HG . 17841 1 50 . 1 1 5 5 LEU HD11 H 1 0.389 0.029 . 2 . . . A 5 LEU HD1 . 17841 1 51 . 1 1 5 5 LEU HD12 H 1 0.389 0.029 . 2 . . . A 5 LEU HD1 . 17841 1 52 . 1 1 5 5 LEU HD13 H 1 0.389 0.029 . 2 . . . A 5 LEU HD1 . 17841 1 53 . 1 1 5 5 LEU HD21 H 1 0.568 0.017 . 2 . . . A 5 LEU HD2 . 17841 1 54 . 1 1 5 5 LEU HD22 H 1 0.568 0.017 . 2 . . . A 5 LEU HD2 . 17841 1 55 . 1 1 5 5 LEU HD23 H 1 0.568 0.017 . 2 . . . A 5 LEU HD2 . 17841 1 56 . 1 1 5 5 LEU C C 13 174.919 0.5 . 1 . . . A 5 LEU C . 17841 1 57 . 1 1 5 5 LEU CA C 13 52.306 0.342 . 1 . . . A 5 LEU CA . 17841 1 58 . 1 1 5 5 LEU CB C 13 43.698 0.148 . 1 . . . A 5 LEU CB . 17841 1 59 . 1 1 5 5 LEU CG C 13 26.84 0.5 . 1 . . . A 5 LEU CG . 17841 1 60 . 1 1 5 5 LEU CD2 C 13 23.152 0.5 . 1 . . . A 5 LEU CD2 . 17841 1 61 . 1 1 5 5 LEU N N 15 126.04 0.2 . 1 . . . A 5 LEU N . 17841 1 62 . 1 1 6 6 ILE H H 1 9.002 0.041 . 1 . . . A 6 ILE H . 17841 1 63 . 1 1 6 6 ILE HA H 1 4.351 0.048 . 1 . . . A 6 ILE HA . 17841 1 64 . 1 1 6 6 ILE HB H 1 1.916 0.066 . 1 . . . A 6 ILE HB . 17841 1 65 . 1 1 6 6 ILE HD11 H 1 0.733 0.007 . 1 . . . A 6 ILE HD1 . 17841 1 66 . 1 1 6 6 ILE HD12 H 1 0.733 0.007 . 1 . . . A 6 ILE HD1 . 17841 1 67 . 1 1 6 6 ILE HD13 H 1 0.733 0.007 . 1 . . . A 6 ILE HD1 . 17841 1 68 . 1 1 6 6 ILE C C 13 174.538 0.5 . 1 . . . A 6 ILE C . 17841 1 69 . 1 1 6 6 ILE CA C 13 60.114 0.4 . 1 . . . A 6 ILE CA . 17841 1 70 . 1 1 6 6 ILE CB C 13 38.76 0.5 . 1 . . . A 6 ILE CB . 17841 1 71 . 1 1 6 6 ILE CG1 C 13 26.782 0.5 . 1 . . . A 6 ILE CG1 . 17841 1 72 . 1 1 6 6 ILE CG2 C 13 16.888 0.5 . 1 . . . A 6 ILE CG2 . 17841 1 73 . 1 1 6 6 ILE CD1 C 13 12.303 0.112 . 1 . . . A 6 ILE CD1 . 17841 1 74 . 1 1 6 6 ILE N N 15 126.267 0.2 . 1 . . . A 6 ILE N . 17841 1 75 . 1 1 7 7 LEU H H 1 8.803 0.059 . 1 . . . A 7 LEU H . 17841 1 76 . 1 1 7 7 LEU HA H 1 4.427 0.047 . 1 . . . A 7 LEU HA . 17841 1 77 . 1 1 7 7 LEU HB2 H 1 1.631 0.033 . 2 . . . A 7 LEU HB2 . 17841 1 78 . 1 1 7 7 LEU HB3 H 1 1.131 0.018 . 2 . . . A 7 LEU HB3 . 17841 1 79 . 1 1 7 7 LEU HD11 H 1 0.602 0.028 . 2 . . . A 7 LEU HD1 . 17841 1 80 . 1 1 7 7 LEU HD12 H 1 0.602 0.028 . 2 . . . A 7 LEU HD1 . 17841 1 81 . 1 1 7 7 LEU HD13 H 1 0.602 0.028 . 2 . . . A 7 LEU HD1 . 17841 1 82 . 1 1 7 7 LEU C C 13 174.348 0.5 . 1 . . . A 7 LEU C . 17841 1 83 . 1 1 7 7 LEU CA C 13 53.515 0.241 . 1 . . . A 7 LEU CA . 17841 1 84 . 1 1 7 7 LEU CB C 13 41.286 0.191 . 1 . . . A 7 LEU CB . 17841 1 85 . 1 1 7 7 LEU CG C 13 25.611 0.5 . 1 . . . A 7 LEU CG . 17841 1 86 . 1 1 7 7 LEU N N 15 126.13 0.2 . 1 . . . A 7 LEU N . 17841 1 87 . 1 1 8 8 ASN H H 1 8.927 0.031 . 1 . . . A 8 ASN H . 17841 1 88 . 1 1 8 8 ASN HA H 1 5.036 0.044 . 1 . . . A 8 ASN HA . 17841 1 89 . 1 1 8 8 ASN HB2 H 1 2.854 0.027 . 2 . . . A 8 ASN HB2 . 17841 1 90 . 1 1 8 8 ASN HB3 H 1 2.524 0.017 . 2 . . . A 8 ASN HB3 . 17841 1 91 . 1 1 8 8 ASN HD21 H 1 7.04 0.027 . 2 . . . A 8 ASN HD21 . 17841 1 92 . 1 1 8 8 ASN HD22 H 1 6.7 0.019 . 2 . . . A 8 ASN HD22 . 17841 1 93 . 1 1 8 8 ASN C C 13 174.523 0.5 . 1 . . . A 8 ASN C . 17841 1 94 . 1 1 8 8 ASN CA C 13 51.478 0.44 . 1 . . . A 8 ASN CA . 17841 1 95 . 1 1 8 8 ASN CB C 13 37.826 0.157 . 1 . . . A 8 ASN CB . 17841 1 96 . 1 1 8 8 ASN N N 15 125.459 0.2 . 1 . . . A 8 ASN N . 17841 1 97 . 1 1 8 8 ASN ND2 N 15 111.608 0.003 . 1 . . . A 8 ASN ND2 . 17841 1 98 . 1 1 9 9 LEU H H 1 7.561 0.041 . 1 . . . A 9 LEU H . 17841 1 99 . 1 1 9 9 LEU HA H 1 4.627 0.018 . 1 . . . A 9 LEU HA . 17841 1 100 . 1 1 9 9 LEU HB2 H 1 2.007 0.027 . 2 . . . A 9 LEU HB2 . 17841 1 101 . 1 1 9 9 LEU HB3 H 1 1.78 0.015 . 2 . . . A 9 LEU HB3 . 17841 1 102 . 1 1 9 9 LEU HG H 1 1.438 0.007 . 1 . . . A 9 LEU HG . 17841 1 103 . 1 1 9 9 LEU HD11 H 1 0.759 0.022 . 2 . . . A 9 LEU HD1 . 17841 1 104 . 1 1 9 9 LEU HD12 H 1 0.759 0.022 . 2 . . . A 9 LEU HD1 . 17841 1 105 . 1 1 9 9 LEU HD13 H 1 0.759 0.022 . 2 . . . A 9 LEU HD1 . 17841 1 106 . 1 1 9 9 LEU C C 13 177.304 0.5 . 1 . . . A 9 LEU C . 17841 1 107 . 1 1 9 9 LEU CA C 13 53.238 0.305 . 1 . . . A 9 LEU CA . 17841 1 108 . 1 1 9 9 LEU CB C 13 41.412 0.142 . 1 . . . A 9 LEU CB . 17841 1 109 . 1 1 9 9 LEU CG C 13 26.196 0.5 . 1 . . . A 9 LEU CG . 17841 1 110 . 1 1 9 9 LEU CD1 C 13 22.525 0.134 . 1 . . . A 9 LEU CD1 . 17841 1 111 . 1 1 9 9 LEU N N 15 121.439 0.023 . 1 . . . A 9 LEU N . 17841 1 112 . 1 1 10 10 LYS H H 1 9.118 0.044 . 1 . . . A 10 LYS H . 17841 1 113 . 1 1 10 10 LYS HA H 1 3.895 0.019 . 1 . . . A 10 LYS HA . 17841 1 114 . 1 1 10 10 LYS HB2 H 1 1.76 0.039 . 1 . . . A 10 LYS HB2 . 17841 1 115 . 1 1 10 10 LYS HB3 H 1 1.76 0.039 . 1 . . . A 10 LYS HB3 . 17841 1 116 . 1 1 10 10 LYS HG2 H 1 1.468 0.022 . 1 . . . A 10 LYS HG2 . 17841 1 117 . 1 1 10 10 LYS HG3 H 1 1.468 0.022 . 1 . . . A 10 LYS HG3 . 17841 1 118 . 1 1 10 10 LYS HE2 H 1 3.16 0.05 . 1 . . . A 10 LYS HE2 . 17841 1 119 . 1 1 10 10 LYS HE3 H 1 3.16 0.05 . 1 . . . A 10 LYS HE3 . 17841 1 120 . 1 1 10 10 LYS C C 13 179.513 0.5 . 1 . . . A 10 LYS C . 17841 1 121 . 1 1 10 10 LYS CA C 13 59.572 0.235 . 1 . . . A 10 LYS CA . 17841 1 122 . 1 1 10 10 LYS CB C 13 31.798 0.088 . 1 . . . A 10 LYS CB . 17841 1 123 . 1 1 10 10 LYS CG C 13 25.26 0.5 . 1 . . . A 10 LYS CG . 17841 1 124 . 1 1 10 10 LYS CD C 13 28.714 0.5 . 1 . . . A 10 LYS CD . 17841 1 125 . 1 1 10 10 LYS CE C 13 41.74 0.5 . 1 . . . A 10 LYS CE . 17841 1 126 . 1 1 10 10 LYS N N 15 120.764 0.2 . 1 . . . A 10 LYS N . 17841 1 127 . 1 1 11 11 GLN H H 1 8.502 0.059 . 1 . . . A 11 GLN H . 17841 1 128 . 1 1 11 11 GLN HA H 1 4.319 0.011 . 1 . . . A 11 GLN HA . 17841 1 129 . 1 1 11 11 GLN HB2 H 1 2.192 0.01 . 2 . . . A 11 GLN HB2 . 17841 1 130 . 1 1 11 11 GLN HB3 H 1 1.856 0.078 . 2 . . . A 11 GLN HB3 . 17841 1 131 . 1 1 11 11 GLN HG2 H 1 2.273 0.017 . 1 . . . A 11 GLN HG2 . 17841 1 132 . 1 1 11 11 GLN HG3 H 1 2.273 0.017 . 1 . . . A 11 GLN HG3 . 17841 1 133 . 1 1 11 11 GLN HE21 H 1 7.548 0.03 . 2 . . . A 11 GLN HE21 . 17841 1 134 . 1 1 11 11 GLN HE22 H 1 6.808 0.05 . 2 . . . A 11 GLN HE22 . 17841 1 135 . 1 1 11 11 GLN C C 13 175.431 0.5 . 1 . . . A 11 GLN C . 17841 1 136 . 1 1 11 11 GLN CA C 13 55.83 0.29 . 1 . . . A 11 GLN CA . 17841 1 137 . 1 1 11 11 GLN CB C 13 29.193 0.055 . 1 . . . A 11 GLN CB . 17841 1 138 . 1 1 11 11 GLN CG C 13 34.089 0.231 . 1 . . . A 11 GLN CG . 17841 1 139 . 1 1 11 11 GLN N N 15 113.281 0.2 . 1 . . . A 11 GLN N . 17841 1 140 . 1 1 11 11 GLN NE2 N 15 112.384 0.003 . 1 . . . A 11 GLN NE2 . 17841 1 141 . 1 1 12 12 ALA H H 1 7.012 0.045 . 1 . . . A 12 ALA H . 17841 1 142 . 1 1 12 12 ALA HA H 1 4.346 0.032 . 1 . . . A 12 ALA HA . 17841 1 143 . 1 1 12 12 ALA HB1 H 1 1.301 0.019 . 1 . . . A 12 ALA HB . 17841 1 144 . 1 1 12 12 ALA HB2 H 1 1.301 0.019 . 1 . . . A 12 ALA HB . 17841 1 145 . 1 1 12 12 ALA HB3 H 1 1.301 0.019 . 1 . . . A 12 ALA HB . 17841 1 146 . 1 1 12 12 ALA C C 13 174.319 0.5 . 1 . . . A 12 ALA C . 17841 1 147 . 1 1 12 12 ALA CA C 13 52.243 0.283 . 1 . . . A 12 ALA CA . 17841 1 148 . 1 1 12 12 ALA CB C 13 21.442 0.036 . 1 . . . A 12 ALA CB . 17841 1 149 . 1 1 12 12 ALA N N 15 119.764 0.2 . 1 . . . A 12 ALA N . 17841 1 150 . 1 1 13 13 LYS H H 1 8.243 0.048 . 1 . . . A 13 LYS H . 17841 1 151 . 1 1 13 13 LYS HA H 1 5.265 0.017 . 1 . . . A 13 LYS HA . 17841 1 152 . 1 1 13 13 LYS HB2 H 1 1.71 0.049 . 1 . . . A 13 LYS HB2 . 17841 1 153 . 1 1 13 13 LYS HB3 H 1 1.71 0.049 . 1 . . . A 13 LYS HB3 . 17841 1 154 . 1 1 13 13 LYS HG2 H 1 1.351 0.026 . 1 . . . A 13 LYS HG2 . 17841 1 155 . 1 1 13 13 LYS HG3 H 1 1.351 0.026 . 1 . . . A 13 LYS HG3 . 17841 1 156 . 1 1 13 13 LYS C C 13 176.367 0.5 . 1 . . . A 13 LYS C . 17841 1 157 . 1 1 13 13 LYS CA C 13 55.065 0.193 . 1 . . . A 13 LYS CA . 17841 1 158 . 1 1 13 13 LYS CB C 13 33.613 0.097 . 1 . . . A 13 LYS CB . 17841 1 159 . 1 1 13 13 LYS CG C 13 24.557 0.5 . 1 . . . A 13 LYS CG . 17841 1 160 . 1 1 13 13 LYS CD C 13 28.948 0.5 . 1 . . . A 13 LYS CD . 17841 1 161 . 1 1 13 13 LYS CE C 13 41.891 0.5 . 1 . . . A 13 LYS CE . 17841 1 162 . 1 1 13 13 LYS N N 15 120.817 0.02 . 1 . . . A 13 LYS N . 17841 1 163 . 1 1 14 14 GLU H H 1 8.546 0.062 . 1 . . . A 14 GLU H . 17841 1 164 . 1 1 14 14 GLU HA H 1 4.749 0.03 . 1 . . . A 14 GLU HA . 17841 1 165 . 1 1 14 14 GLU HB2 H 1 2.036 0.042 . 2 . . . A 14 GLU HB2 . 17841 1 166 . 1 1 14 14 GLU HB3 H 1 1.803 0.042 . 2 . . . A 14 GLU HB3 . 17841 1 167 . 1 1 14 14 GLU HG2 H 1 2.138 0.05 . 1 . . . A 14 GLU HG2 . 17841 1 168 . 1 1 14 14 GLU HG3 H 1 2.138 0.05 . 1 . . . A 14 GLU HG3 . 17841 1 169 . 1 1 14 14 GLU C C 13 174.011 0.5 . 1 . . . A 14 GLU C . 17841 1 170 . 1 1 14 14 GLU CA C 13 54.677 0.289 . 1 . . . A 14 GLU CA . 17841 1 171 . 1 1 14 14 GLU CB C 13 34.283 0.391 . 1 . . . A 14 GLU CB . 17841 1 172 . 1 1 14 14 GLU CG C 13 36.09 0.5 . 1 . . . A 14 GLU CG . 17841 1 173 . 1 1 14 14 GLU N N 15 123.44 0.025 . 1 . . . A 14 GLU N . 17841 1 174 . 1 1 15 15 GLU H H 1 8.597 0.047 . 1 . . . A 15 GLU H . 17841 1 175 . 1 1 15 15 GLU HA H 1 5.497 0.028 . 1 . . . A 15 GLU HA . 17841 1 176 . 1 1 15 15 GLU HB2 H 1 1.931 0.048 . 1 . . . A 15 GLU HB2 . 17841 1 177 . 1 1 15 15 GLU HB3 H 1 1.931 0.048 . 1 . . . A 15 GLU HB3 . 17841 1 178 . 1 1 15 15 GLU HG2 H 1 2.093 0.055 . 1 . . . A 15 GLU HG2 . 17841 1 179 . 1 1 15 15 GLU HG3 H 1 2.093 0.055 . 1 . . . A 15 GLU HG3 . 17841 1 180 . 1 1 15 15 GLU C C 13 175.46 0.5 . 1 . . . A 15 GLU C . 17841 1 181 . 1 1 15 15 GLU CA C 13 54.509 0.224 . 1 . . . A 15 GLU CA . 17841 1 182 . 1 1 15 15 GLU CB C 13 34.081 0.148 . 1 . . . A 15 GLU CB . 17841 1 183 . 1 1 15 15 GLU CG C 13 36.888 0.278 . 1 . . . A 15 GLU CG . 17841 1 184 . 1 1 15 15 GLU N N 15 119.93 0.2 . 1 . . . A 15 GLU N . 17841 1 185 . 1 1 16 16 ALA H H 1 8.985 0.072 . 1 . . . A 16 ALA H . 17841 1 186 . 1 1 16 16 ALA HA H 1 4.861 0.009 . 1 . . . A 16 ALA HA . 17841 1 187 . 1 1 16 16 ALA HB1 H 1 1.529 0.014 . 1 . . . A 16 ALA HB . 17841 1 188 . 1 1 16 16 ALA HB2 H 1 1.529 0.014 . 1 . . . A 16 ALA HB . 17841 1 189 . 1 1 16 16 ALA HB3 H 1 1.529 0.014 . 1 . . . A 16 ALA HB . 17841 1 190 . 1 1 16 16 ALA C C 13 174.919 0.5 . 1 . . . A 16 ALA C . 17841 1 191 . 1 1 16 16 ALA CA C 13 51.036 0.292 . 1 . . . A 16 ALA CA . 17841 1 192 . 1 1 16 16 ALA CB C 13 22.555 0.005 . 1 . . . A 16 ALA CB . 17841 1 193 . 1 1 16 16 ALA N N 15 124.293 0.2 . 1 . . . A 16 ALA N . 17841 1 194 . 1 1 17 17 ILE H H 1 8.591 0.059 . 1 . . . A 17 ILE H . 17841 1 195 . 1 1 17 17 ILE HA H 1 5.548 0.032 . 1 . . . A 17 ILE HA . 17841 1 196 . 1 1 17 17 ILE HB H 1 1.858 0.007 . 1 . . . A 17 ILE HB . 17841 1 197 . 1 1 17 17 ILE HG12 H 1 1.177 0.012 . 1 . . . A 17 ILE HG12 . 17841 1 198 . 1 1 17 17 ILE HG13 H 1 1.177 0.012 . 1 . . . A 17 ILE HG13 . 17841 1 199 . 1 1 17 17 ILE HG21 H 1 0.964 0.025 . 1 . . . A 17 ILE HG2 . 17841 1 200 . 1 1 17 17 ILE HG22 H 1 0.964 0.025 . 1 . . . A 17 ILE HG2 . 17841 1 201 . 1 1 17 17 ILE HG23 H 1 0.964 0.025 . 1 . . . A 17 ILE HG2 . 17841 1 202 . 1 1 17 17 ILE HD11 H 1 0.564 0.017 . 1 . . . A 17 ILE HD1 . 17841 1 203 . 1 1 17 17 ILE HD12 H 1 0.564 0.017 . 1 . . . A 17 ILE HD1 . 17841 1 204 . 1 1 17 17 ILE HD13 H 1 0.564 0.017 . 1 . . . A 17 ILE HD1 . 17841 1 205 . 1 1 17 17 ILE C C 13 175.694 0.5 . 1 . . . A 17 ILE C . 17841 1 206 . 1 1 17 17 ILE CA C 13 59.573 0.288 . 1 . . . A 17 ILE CA . 17841 1 207 . 1 1 17 17 ILE CB C 13 42.149 0.197 . 1 . . . A 17 ILE CB . 17841 1 208 . 1 1 17 17 ILE CG1 C 13 27.008 0.318 . 1 . . . A 17 ILE CG1 . 17841 1 209 . 1 1 17 17 ILE CG2 C 13 17.922 0.01 . 1 . . . A 17 ILE CG2 . 17841 1 210 . 1 1 17 17 ILE CD1 C 13 12.727 0.239 . 1 . . . A 17 ILE CD1 . 17841 1 211 . 1 1 17 17 ILE N N 15 116.494 0.2 . 1 . . . A 17 ILE N . 17841 1 212 . 1 1 18 18 LYS H H 1 9.09 0.039 . 1 . . . A 18 LYS H . 17841 1 213 . 1 1 18 18 LYS HA H 1 4.385 0.034 . 1 . . . A 18 LYS HA . 17841 1 214 . 1 1 18 18 LYS HB2 H 1 1.481 0.066 . 2 . . . A 18 LYS HB2 . 17841 1 215 . 1 1 18 18 LYS HB3 H 1 1.294 0.041 . 2 . . . A 18 LYS HB3 . 17841 1 216 . 1 1 18 18 LYS HG2 H 1 0.352 0.062 . 1 . . . A 18 LYS HG2 . 17841 1 217 . 1 1 18 18 LYS HG3 H 1 0.352 0.062 . 1 . . . A 18 LYS HG3 . 17841 1 218 . 1 1 18 18 LYS HD2 H 1 0.941 0.04 . 1 . . . A 18 LYS HD2 . 17841 1 219 . 1 1 18 18 LYS HD3 H 1 0.941 0.04 . 1 . . . A 18 LYS HD3 . 17841 1 220 . 1 1 18 18 LYS C C 13 173.792 0.5 . 1 . . . A 18 LYS C . 17841 1 221 . 1 1 18 18 LYS CA C 13 54.872 0.221 . 1 . . . A 18 LYS CA . 17841 1 222 . 1 1 18 18 LYS CB C 13 37.071 0.131 . 1 . . . A 18 LYS CB . 17841 1 223 . 1 1 18 18 LYS CG C 13 23.881 0.147 . 1 . . . A 18 LYS CG . 17841 1 224 . 1 1 18 18 LYS CD C 13 27.194 0.043 . 1 . . . A 18 LYS CD . 17841 1 225 . 1 1 18 18 LYS N N 15 123.297 0.016 . 1 . . . A 18 LYS N . 17841 1 226 . 1 1 19 19 GLU H H 1 8.763 0.046 . 1 . . . A 19 GLU H . 17841 1 227 . 1 1 19 19 GLU HA H 1 5.048 0.047 . 1 . . . A 19 GLU HA . 17841 1 228 . 1 1 19 19 GLU HB2 H 1 1.883 0.03 . 1 . . . A 19 GLU HB2 . 17841 1 229 . 1 1 19 19 GLU HB3 H 1 1.883 0.03 . 1 . . . A 19 GLU HB3 . 17841 1 230 . 1 1 19 19 GLU HG2 H 1 2.232 0.036 . 1 . . . A 19 GLU HG2 . 17841 1 231 . 1 1 19 19 GLU HG3 H 1 2.232 0.036 . 1 . . . A 19 GLU HG3 . 17841 1 232 . 1 1 19 19 GLU C C 13 175.972 0.5 . 1 . . . A 19 GLU C . 17841 1 233 . 1 1 19 19 GLU CA C 13 54.989 0.434 . 1 . . . A 19 GLU CA . 17841 1 234 . 1 1 19 19 GLU CB C 13 29.279 0.096 . 1 . . . A 19 GLU CB . 17841 1 235 . 1 1 19 19 GLU CG C 13 35.212 0.5 . 1 . . . A 19 GLU CG . 17841 1 236 . 1 1 19 19 GLU N N 15 129.931 0.2 . 1 . . . A 19 GLU N . 17841 1 237 . 1 1 20 20 ALA H H 1 9.331 0.036 . 1 . . . A 20 ALA H . 17841 1 238 . 1 1 20 20 ALA HA H 1 4.797 0.006 . 1 . . . A 20 ALA HA . 17841 1 239 . 1 1 20 20 ALA HB1 H 1 1.303 0.013 . 1 . . . A 20 ALA HB . 17841 1 240 . 1 1 20 20 ALA HB2 H 1 1.303 0.013 . 1 . . . A 20 ALA HB . 17841 1 241 . 1 1 20 20 ALA HB3 H 1 1.303 0.013 . 1 . . . A 20 ALA HB . 17841 1 242 . 1 1 20 20 ALA C C 13 177.714 0.5 . 1 . . . A 20 ALA C . 17841 1 243 . 1 1 20 20 ALA CA C 13 50.658 0.131 . 1 . . . A 20 ALA CA . 17841 1 244 . 1 1 20 20 ALA CB C 13 23.421 0.037 . 1 . . . A 20 ALA CB . 17841 1 245 . 1 1 20 20 ALA N N 15 127.472 0.2 . 1 . . . A 20 ALA N . 17841 1 246 . 1 1 21 21 VAL H H 1 8.511 0.046 . 1 . . . A 21 VAL H . 17841 1 247 . 1 1 21 21 VAL HA H 1 4.157 0.012 . 1 . . . A 21 VAL HA . 17841 1 248 . 1 1 21 21 VAL HB H 1 2.145 0.017 . 1 . . . A 21 VAL HB . 17841 1 249 . 1 1 21 21 VAL HG11 H 1 0.966 0.037 . 2 . . . A 21 VAL HG1 . 17841 1 250 . 1 1 21 21 VAL HG12 H 1 0.966 0.037 . 2 . . . A 21 VAL HG1 . 17841 1 251 . 1 1 21 21 VAL HG13 H 1 0.966 0.037 . 2 . . . A 21 VAL HG1 . 17841 1 252 . 1 1 21 21 VAL C C 13 176.075 0.5 . 1 . . . A 21 VAL C . 17841 1 253 . 1 1 21 21 VAL CA C 13 63.479 0.158 . 1 . . . A 21 VAL CA . 17841 1 254 . 1 1 21 21 VAL CB C 13 31.962 0.275 . 1 . . . A 21 VAL CB . 17841 1 255 . 1 1 21 21 VAL CG1 C 13 20.401 0.053 . 1 . . . A 21 VAL CG1 . 17841 1 256 . 1 1 21 21 VAL N N 15 115.345 0.2 . 1 . . . A 21 VAL N . 17841 1 257 . 1 1 22 22 ASP H H 1 7.085 0.051 . 1 . . . A 22 ASP H . 17841 1 258 . 1 1 22 22 ASP HA H 1 4.838 0.023 . 1 . . . A 22 ASP HA . 17841 1 259 . 1 1 22 22 ASP HB2 H 1 2.894 0.054 . 1 . . . A 22 ASP HB2 . 17841 1 260 . 1 1 22 22 ASP HB3 H 1 2.894 0.054 . 1 . . . A 22 ASP HB3 . 17841 1 261 . 1 1 22 22 ASP C C 13 174.889 0.5 . 1 . . . A 22 ASP C . 17841 1 262 . 1 1 22 22 ASP CA C 13 52.694 0.058 . 1 . . . A 22 ASP CA . 17841 1 263 . 1 1 22 22 ASP CB C 13 42.898 0.261 . 1 . . . A 22 ASP CB . 17841 1 264 . 1 1 22 22 ASP N N 15 114.505 0.2 . 1 . . . A 22 ASP N . 17841 1 265 . 1 1 23 23 ALA H H 1 8.509 0.039 . 1 . . . A 23 ALA H . 17841 1 266 . 1 1 23 23 ALA HA H 1 3.046 0.051 . 1 . . . A 23 ALA HA . 17841 1 267 . 1 1 23 23 ALA HB1 H 1 1.189 0.014 . 1 . . . A 23 ALA HB . 17841 1 268 . 1 1 23 23 ALA HB2 H 1 1.189 0.014 . 1 . . . A 23 ALA HB . 17841 1 269 . 1 1 23 23 ALA HB3 H 1 1.189 0.014 . 1 . . . A 23 ALA HB . 17841 1 270 . 1 1 23 23 ALA C C 13 179.499 0.5 . 1 . . . A 23 ALA C . 17841 1 271 . 1 1 23 23 ALA CA C 13 54.523 0.473 . 1 . . . A 23 ALA CA . 17841 1 272 . 1 1 23 23 ALA CB C 13 17.516 0.16 . 1 . . . A 23 ALA CB . 17841 1 273 . 1 1 23 23 ALA N N 15 121.563 0.2 . 1 . . . A 23 ALA N . 17841 1 274 . 1 1 24 24 GLY H H 1 8.475 0.028 . 1 . . . A 24 GLY H . 17841 1 275 . 1 1 24 24 GLY HA2 H 1 3.737 0.02 . 1 . . . A 24 GLY HA2 . 17841 1 276 . 1 1 24 24 GLY HA3 H 1 3.737 0.02 . 1 . . . A 24 GLY HA3 . 17841 1 277 . 1 1 24 24 GLY C C 13 177.289 0.5 . 1 . . . A 24 GLY C . 17841 1 278 . 1 1 24 24 GLY CA C 13 46.771 0.126 . 1 . . . A 24 GLY CA . 17841 1 279 . 1 1 24 24 GLY N N 15 108.327 0.2 . 1 . . . A 24 GLY N . 17841 1 280 . 1 1 25 25 ILE H H 1 7.679 0.062 . 1 . . . A 25 ILE H . 17841 1 281 . 1 1 25 25 ILE HA H 1 3.593 0.041 . 1 . . . A 25 ILE HA . 17841 1 282 . 1 1 25 25 ILE HB H 1 1.71 0.017 . 1 . . . A 25 ILE HB . 17841 1 283 . 1 1 25 25 ILE HG12 H 1 1.306 0.031 . 1 . . . A 25 ILE HG12 . 17841 1 284 . 1 1 25 25 ILE HG13 H 1 1.306 0.031 . 1 . . . A 25 ILE HG13 . 17841 1 285 . 1 1 25 25 ILE HD11 H 1 0.809 0.021 . 1 . . . A 25 ILE HD1 . 17841 1 286 . 1 1 25 25 ILE HD12 H 1 0.809 0.021 . 1 . . . A 25 ILE HD1 . 17841 1 287 . 1 1 25 25 ILE HD13 H 1 0.809 0.021 . 1 . . . A 25 ILE HD1 . 17841 1 288 . 1 1 25 25 ILE C C 13 179.565 0.5 . 1 . . . A 25 ILE C . 17841 1 289 . 1 1 25 25 ILE CA C 13 63.226 0.19 . 1 . . . A 25 ILE CA . 17841 1 290 . 1 1 25 25 ILE CB C 13 37.214 0.027 . 1 . . . A 25 ILE CB . 17841 1 291 . 1 1 25 25 ILE CG1 C 13 27.535 0.123 . 1 . . . A 25 ILE CG1 . 17841 1 292 . 1 1 25 25 ILE CG2 C 13 17.122 0.5 . 1 . . . A 25 ILE CG2 . 17841 1 293 . 1 1 25 25 ILE CD1 C 13 11.476 0.116 . 1 . . . A 25 ILE CD1 . 17841 1 294 . 1 1 25 25 ILE N N 15 123.383 0.024 . 1 . . . A 25 ILE N . 17841 1 295 . 1 1 26 26 ALA H H 1 6.773 0.049 . 1 . . . A 26 ALA H . 17841 1 296 . 1 1 26 26 ALA HA H 1 3.211 0.023 . 1 . . . A 26 ALA HA . 17841 1 297 . 1 1 26 26 ALA HB1 H 1 0.74 0.019 . 1 . . . A 26 ALA HB . 17841 1 298 . 1 1 26 26 ALA HB2 H 1 0.74 0.019 . 1 . . . A 26 ALA HB . 17841 1 299 . 1 1 26 26 ALA HB3 H 1 0.74 0.019 . 1 . . . A 26 ALA HB . 17841 1 300 . 1 1 26 26 ALA C C 13 176.923 0.5 . 1 . . . A 26 ALA C . 17841 1 301 . 1 1 26 26 ALA CA C 13 55.334 0.292 . 1 . . . A 26 ALA CA . 17841 1 302 . 1 1 26 26 ALA CB C 13 17.151 0.06 . 1 . . . A 26 ALA CB . 17841 1 303 . 1 1 26 26 ALA N N 15 121.602 0.2 . 1 . . . A 26 ALA N . 17841 1 304 . 1 1 27 27 GLU H H 1 8.453 0.072 . 1 . . . A 27 GLU H . 17841 1 305 . 1 1 27 27 GLU HA H 1 2.8 0.012 . 1 . . . A 27 GLU HA . 17841 1 306 . 1 1 27 27 GLU HB2 H 1 2 0.037 . 2 . . . A 27 GLU HB2 . 17841 1 307 . 1 1 27 27 GLU HB3 H 1 1.845 0.03 . 2 . . . A 27 GLU HB3 . 17841 1 308 . 1 1 27 27 GLU HG2 H 1 1.627 0.019 . 1 . . . A 27 GLU HG2 . 17841 1 309 . 1 1 27 27 GLU HG3 H 1 1.627 0.019 . 1 . . . A 27 GLU HG3 . 17841 1 310 . 1 1 27 27 GLU C C 13 177.392 0.5 . 1 . . . A 27 GLU C . 17841 1 311 . 1 1 27 27 GLU CA C 13 60.08 0.222 . 1 . . . A 27 GLU CA . 17841 1 312 . 1 1 27 27 GLU CB C 13 29.227 0.005 . 1 . . . A 27 GLU CB . 17841 1 313 . 1 1 27 27 GLU CG C 13 35.517 0.063 . 1 . . . A 27 GLU CG . 17841 1 314 . 1 1 27 27 GLU N N 15 117.669 0.2 . 1 . . . A 27 GLU N . 17841 1 315 . 1 1 28 28 LYS H H 1 7.206 0.067 . 1 . . . A 28 LYS H . 17841 1 316 . 1 1 28 28 LYS HA H 1 3.635 0.016 . 1 . . . A 28 LYS HA . 17841 1 317 . 1 1 28 28 LYS HB2 H 1 1.703 0.089 . 1 . . . A 28 LYS HB2 . 17841 1 318 . 1 1 28 28 LYS HB3 H 1 1.703 0.089 . 1 . . . A 28 LYS HB3 . 17841 1 319 . 1 1 28 28 LYS HG2 H 1 1.319 0.032 . 1 . . . A 28 LYS HG2 . 17841 1 320 . 1 1 28 28 LYS HG3 H 1 1.319 0.032 . 1 . . . A 28 LYS HG3 . 17841 1 321 . 1 1 28 28 LYS HE2 H 1 2.799 0.05 . 1 . . . A 28 LYS HE2 . 17841 1 322 . 1 1 28 28 LYS HE3 H 1 2.799 0.05 . 1 . . . A 28 LYS HE3 . 17841 1 323 . 1 1 28 28 LYS C C 13 179.089 0.5 . 1 . . . A 28 LYS C . 17841 1 324 . 1 1 28 28 LYS CA C 13 59.669 0.328 . 1 . . . A 28 LYS CA . 17841 1 325 . 1 1 28 28 LYS CB C 13 32.317 0.145 . 1 . . . A 28 LYS CB . 17841 1 326 . 1 1 28 28 LYS CG C 13 24.967 0.5 . 1 . . . A 28 LYS CG . 17841 1 327 . 1 1 28 28 LYS CE C 13 41.769 0.5 . 1 . . . A 28 LYS CE . 17841 1 328 . 1 1 28 28 LYS N N 15 116.18 0.2 . 1 . . . A 28 LYS N . 17841 1 329 . 1 1 29 29 TYR H H 1 6.97 0.063 . 1 . . . A 29 TYR H . 17841 1 330 . 1 1 29 29 TYR HA H 1 4.151 0.037 . 1 . . . A 29 TYR HA . 17841 1 331 . 1 1 29 29 TYR HB2 H 1 2.922 0.011 . 2 . . . A 29 TYR HB2 . 17841 1 332 . 1 1 29 29 TYR HB3 H 1 2.647 0.031 . 2 . . . A 29 TYR HB3 . 17841 1 333 . 1 1 29 29 TYR HD1 H 1 7.086 0.028 . 1 . . . A 29 TYR HD1 . 17841 1 334 . 1 1 29 29 TYR HD2 H 1 7.086 0.028 . 1 . . . A 29 TYR HD2 . 17841 1 335 . 1 1 29 29 TYR HE1 H 1 6.583 0.055 . 1 . . . A 29 TYR HE1 . 17841 1 336 . 1 1 29 29 TYR HE2 H 1 6.583 0.055 . 1 . . . A 29 TYR HE2 . 17841 1 337 . 1 1 29 29 TYR C C 13 177.699 0.5 . 1 . . . A 29 TYR C . 17841 1 338 . 1 1 29 29 TYR CA C 13 60.943 0.196 . 1 . . . A 29 TYR CA . 17841 1 339 . 1 1 29 29 TYR CB C 13 37.999 0.353 . 1 . . . A 29 TYR CB . 17841 1 340 . 1 1 29 29 TYR CE1 C 13 122.843 0.5 . 1 . . . A 29 TYR CE1 . 17841 1 341 . 1 1 29 29 TYR CE2 C 13 122.843 0.5 . 1 . . . A 29 TYR CE2 . 17841 1 342 . 1 1 29 29 TYR N N 15 119.446 0.203 . 1 . . . A 29 TYR N . 17841 1 343 . 1 1 30 30 PHE H H 1 8.697 0.065 . 1 . . . A 30 PHE H . 17841 1 344 . 1 1 30 30 PHE HA H 1 4.484 0.033 . 1 . . . A 30 PHE HA . 17841 1 345 . 1 1 30 30 PHE HB2 H 1 3.293 0.025 . 2 . . . A 30 PHE HB2 . 17841 1 346 . 1 1 30 30 PHE HB3 H 1 2.925 0.024 . 2 . . . A 30 PHE HB3 . 17841 1 347 . 1 1 30 30 PHE HD1 H 1 6.843 0.023 . 3 . . . A 30 PHE HD1 . 17841 1 348 . 1 1 30 30 PHE HD2 H 1 6.757 0.071 . 3 . . . A 30 PHE HD2 . 17841 1 349 . 1 1 30 30 PHE HE1 H 1 7.223 0.053 . 1 . . . A 30 PHE HE1 . 17841 1 350 . 1 1 30 30 PHE HE2 H 1 7.223 0.053 . 1 . . . A 30 PHE HE2 . 17841 1 351 . 1 1 30 30 PHE C C 13 178.665 0.5 . 1 . . . A 30 PHE C . 17841 1 352 . 1 1 30 30 PHE CA C 13 57.095 0.308 . 1 . . . A 30 PHE CA . 17841 1 353 . 1 1 30 30 PHE CB C 13 37.691 0.141 . 1 . . . A 30 PHE CB . 17841 1 354 . 1 1 30 30 PHE CD1 C 13 133.339 0.5 . 1 . . . A 30 PHE CD1 . 17841 1 355 . 1 1 30 30 PHE CD2 C 13 133.339 0.5 . 1 . . . A 30 PHE CD2 . 17841 1 356 . 1 1 30 30 PHE CE1 C 13 131.304 0.5 . 1 . . . A 30 PHE CE1 . 17841 1 357 . 1 1 30 30 PHE CE2 C 13 131.304 0.5 . 1 . . . A 30 PHE CE2 . 17841 1 358 . 1 1 30 30 PHE N N 15 118.833 0.2 . 1 . . . A 30 PHE N . 17841 1 359 . 1 1 31 31 LYS H H 1 8.823 0.043 . 1 . . . A 31 LYS H . 17841 1 360 . 1 1 31 31 LYS HA H 1 4.023 0.038 . 1 . . . A 31 LYS HA . 17841 1 361 . 1 1 31 31 LYS HB2 H 1 1.668 0.057 . 2 . . . A 31 LYS HB2 . 17841 1 362 . 1 1 31 31 LYS HB3 H 1 1.539 0.012 . 2 . . . A 31 LYS HB3 . 17841 1 363 . 1 1 31 31 LYS HG2 H 1 1.048 0.012 . 1 . . . A 31 LYS HG2 . 17841 1 364 . 1 1 31 31 LYS HG3 H 1 1.048 0.012 . 1 . . . A 31 LYS HG3 . 17841 1 365 . 1 1 31 31 LYS C C 13 178.943 0.5 . 1 . . . A 31 LYS C . 17841 1 366 . 1 1 31 31 LYS CA C 13 59.745 0.231 . 1 . . . A 31 LYS CA . 17841 1 367 . 1 1 31 31 LYS CB C 13 31.669 0.12 . 1 . . . A 31 LYS CB . 17841 1 368 . 1 1 31 31 LYS CG C 13 25.435 0.5 . 1 . . . A 31 LYS CG . 17841 1 369 . 1 1 31 31 LYS CD C 13 28.772 0.5 . 1 . . . A 31 LYS CD . 17841 1 370 . 1 1 31 31 LYS CE C 13 41.535 0.5 . 1 . . . A 31 LYS CE . 17841 1 371 . 1 1 31 31 LYS N N 15 121.569 0.2 . 1 . . . A 31 LYS N . 17841 1 372 . 1 1 32 32 LEU H H 1 7.066 0.058 . 1 . . . A 32 LEU H . 17841 1 373 . 1 1 32 32 LEU HA H 1 4.059 0.052 . 1 . . . A 32 LEU HA . 17841 1 374 . 1 1 32 32 LEU HB2 H 1 1.854 0.009 . 2 . . . A 32 LEU HB2 . 17841 1 375 . 1 1 32 32 LEU HB3 H 1 1.491 0.049 . 2 . . . A 32 LEU HB3 . 17841 1 376 . 1 1 32 32 LEU HG H 1 1.747 0.058 . 1 . . . A 32 LEU HG . 17841 1 377 . 1 1 32 32 LEU HD11 H 1 0.805 0.011 . 2 . . . A 32 LEU HD1 . 17841 1 378 . 1 1 32 32 LEU HD12 H 1 0.805 0.011 . 2 . . . A 32 LEU HD1 . 17841 1 379 . 1 1 32 32 LEU HD13 H 1 0.805 0.011 . 2 . . . A 32 LEU HD1 . 17841 1 380 . 1 1 32 32 LEU C C 13 180.904 0.5 . 1 . . . A 32 LEU C . 17841 1 381 . 1 1 32 32 LEU CA C 13 57.861 0.136 . 1 . . . A 32 LEU CA . 17841 1 382 . 1 1 32 32 LEU CB C 13 41.272 0.039 . 1 . . . A 32 LEU CB . 17841 1 383 . 1 1 32 32 LEU CG C 13 25.143 0.5 . 1 . . . A 32 LEU CG . 17841 1 384 . 1 1 32 32 LEU CD1 C 13 23.104 0.142 . 1 . . . A 32 LEU CD1 . 17841 1 385 . 1 1 32 32 LEU N N 15 118.752 0.2 . 1 . . . A 32 LEU N . 17841 1 386 . 1 1 33 33 ILE H H 1 7.246 0.041 . 1 . . . A 33 ILE H . 17841 1 387 . 1 1 33 33 ILE HA H 1 3.746 0.023 . 1 . . . A 33 ILE HA . 17841 1 388 . 1 1 33 33 ILE HB H 1 1.912 0.041 . 1 . . . A 33 ILE HB . 17841 1 389 . 1 1 33 33 ILE HD11 H 1 0.713 0.011 . 1 . . . A 33 ILE HD1 . 17841 1 390 . 1 1 33 33 ILE HD12 H 1 0.713 0.011 . 1 . . . A 33 ILE HD1 . 17841 1 391 . 1 1 33 33 ILE HD13 H 1 0.713 0.011 . 1 . . . A 33 ILE HD1 . 17841 1 392 . 1 1 33 33 ILE C C 13 178.767 0.5 . 1 . . . A 33 ILE C . 17841 1 393 . 1 1 33 33 ILE CA C 13 63.749 0.18 . 1 . . . A 33 ILE CA . 17841 1 394 . 1 1 33 33 ILE CB C 13 37.561 0.051 . 1 . . . A 33 ILE CB . 17841 1 395 . 1 1 33 33 ILE CG1 C 13 27.309 0.5 . 1 . . . A 33 ILE CG1 . 17841 1 396 . 1 1 33 33 ILE CD1 C 13 16.986 0.192 . 1 . . . A 33 ILE CD1 . 17841 1 397 . 1 1 33 33 ILE N N 15 118.948 0.2 . 1 . . . A 33 ILE N . 17841 1 398 . 1 1 34 34 ALA H H 1 8.489 0.049 . 1 . . . A 34 ALA H . 17841 1 399 . 1 1 34 34 ALA HA H 1 3.853 0.044 . 1 . . . A 34 ALA HA . 17841 1 400 . 1 1 34 34 ALA HB1 H 1 1.569 0.02 . 1 . . . A 34 ALA HB . 17841 1 401 . 1 1 34 34 ALA HB2 H 1 1.569 0.02 . 1 . . . A 34 ALA HB . 17841 1 402 . 1 1 34 34 ALA HB3 H 1 1.569 0.02 . 1 . . . A 34 ALA HB . 17841 1 403 . 1 1 34 34 ALA C C 13 179.674 0.5 . 1 . . . A 34 ALA C . 17841 1 404 . 1 1 34 34 ALA CA C 13 55.064 0.145 . 1 . . . A 34 ALA CA . 17841 1 405 . 1 1 34 34 ALA CB C 13 18.662 0.027 . 1 . . . A 34 ALA CB . 17841 1 406 . 1 1 34 34 ALA N N 15 121.262 0.2 . 1 . . . A 34 ALA N . 17841 1 407 . 1 1 35 35 ASN H H 1 8.4 0.003 . 1 . . . A 35 ASN H . 17841 1 408 . 1 1 35 35 ASN HA H 1 4.564 0.059 . 1 . . . A 35 ASN HA . 17841 1 409 . 1 1 35 35 ASN HB2 H 1 2.904 0.022 . 1 . . . A 35 ASN HB2 . 17841 1 410 . 1 1 35 35 ASN HB3 H 1 2.904 0.022 . 1 . . . A 35 ASN HB3 . 17841 1 411 . 1 1 35 35 ASN HD21 H 1 7.563 0.05 . 2 . . . A 35 ASN HD21 . 17841 1 412 . 1 1 35 35 ASN HD22 H 1 6.789 0.005 . 2 . . . A 35 ASN HD22 . 17841 1 413 . 1 1 35 35 ASN CA C 13 55.298 0.271 . 1 . . . A 35 ASN CA . 17841 1 414 . 1 1 35 35 ASN CB C 13 38.224 0.5 . 1 . . . A 35 ASN CB . 17841 1 415 . 1 1 35 35 ASN N N 15 116.229 0.2 . 1 . . . A 35 ASN N . 17841 1 416 . 1 1 35 35 ASN ND2 N 15 110.991 0.002 . 1 . . . A 35 ASN ND2 . 17841 1 417 . 1 1 36 36 ALA H H 1 7.513 0.06 . 1 . . . A 36 ALA H . 17841 1 418 . 1 1 36 36 ALA HA H 1 4.215 0.02 . 1 . . . A 36 ALA HA . 17841 1 419 . 1 1 36 36 ALA HB1 H 1 1.458 0.029 . 1 . . . A 36 ALA HB . 17841 1 420 . 1 1 36 36 ALA HB2 H 1 1.458 0.029 . 1 . . . A 36 ALA HB . 17841 1 421 . 1 1 36 36 ALA HB3 H 1 1.458 0.029 . 1 . . . A 36 ALA HB . 17841 1 422 . 1 1 36 36 ALA C C 13 178.811 0.5 . 1 . . . A 36 ALA C . 17841 1 423 . 1 1 36 36 ALA CA C 13 53.755 0.306 . 1 . . . A 36 ALA CA . 17841 1 424 . 1 1 36 36 ALA CB C 13 19.006 0.378 . 1 . . . A 36 ALA CB . 17841 1 425 . 1 1 36 36 ALA N N 15 120.518 0.2 . 1 . . . A 36 ALA N . 17841 1 426 . 1 1 37 37 LYS H H 1 7.515 0.03 . 1 . . . A 37 LYS H . 17841 1 427 . 1 1 37 37 LYS HA H 1 4.329 0.018 . 1 . . . A 37 LYS HA . 17841 1 428 . 1 1 37 37 LYS HB2 H 1 1.819 0.069 . 1 . . . A 37 LYS HB2 . 17841 1 429 . 1 1 37 37 LYS HB3 H 1 1.819 0.069 . 1 . . . A 37 LYS HB3 . 17841 1 430 . 1 1 37 37 LYS HG2 H 1 1.411 0.013 . 1 . . . A 37 LYS HG2 . 17841 1 431 . 1 1 37 37 LYS HG3 H 1 1.411 0.013 . 1 . . . A 37 LYS HG3 . 17841 1 432 . 1 1 37 37 LYS C C 13 175.87 0.5 . 1 . . . A 37 LYS C . 17841 1 433 . 1 1 37 37 LYS CA C 13 56.065 0.268 . 1 . . . A 37 LYS CA . 17841 1 434 . 1 1 37 37 LYS CB C 13 33.971 0.095 . 1 . . . A 37 LYS CB . 17841 1 435 . 1 1 37 37 LYS CG C 13 24.85 0.5 . 1 . . . A 37 LYS CG . 17841 1 436 . 1 1 37 37 LYS CD C 13 28.831 0.5 . 1 . . . A 37 LYS CD . 17841 1 437 . 1 1 37 37 LYS CE C 13 41.418 0.5 . 1 . . . A 37 LYS CE . 17841 1 438 . 1 1 37 37 LYS N N 15 116.281 0.141 . 1 . . . A 37 LYS N . 17841 1 439 . 1 1 38 38 THR H H 1 7.989 0.051 . 1 . . . A 38 THR H . 17841 1 440 . 1 1 38 38 THR HA H 1 4.266 0.06 . 1 . . . A 38 THR HA . 17841 1 441 . 1 1 38 38 THR HB H 1 4.062 0.023 . 1 . . . A 38 THR HB . 17841 1 442 . 1 1 38 38 THR HG21 H 1 1.308 0.003 . 1 . . . A 38 THR HG2 . 17841 1 443 . 1 1 38 38 THR HG22 H 1 1.308 0.003 . 1 . . . A 38 THR HG2 . 17841 1 444 . 1 1 38 38 THR HG23 H 1 1.308 0.003 . 1 . . . A 38 THR HG2 . 17841 1 445 . 1 1 38 38 THR CA C 13 61.281 0.295 . 1 . . . A 38 THR CA . 17841 1 446 . 1 1 38 38 THR CB C 13 69.124 0.5 . 1 . . . A 38 THR CB . 17841 1 447 . 1 1 38 38 THR CG2 C 13 21.195 0.5 . 1 . . . A 38 THR CG2 . 17841 1 448 . 1 1 38 38 THR N N 15 113.67 0.2 . 1 . . . A 38 THR N . 17841 1 449 . 1 1 39 39 VAL H H 1 8.276 0.061 . 1 . . . A 39 VAL H . 17841 1 450 . 1 1 39 39 VAL HA H 1 4.244 0.04 . 1 . . . A 39 VAL HA . 17841 1 451 . 1 1 39 39 VAL HB H 1 2.041 0.003 . 1 . . . A 39 VAL HB . 17841 1 452 . 1 1 39 39 VAL CA C 13 62.307 0.248 . 1 . . . A 39 VAL CA . 17841 1 453 . 1 1 39 39 VAL CB C 13 32.795 0.5 . 1 . . . A 39 VAL CB . 17841 1 454 . 1 1 39 39 VAL N N 15 120.752 0.2 . 1 . . . A 39 VAL N . 17841 1 455 . 1 1 40 40 GLU H H 1 8.634 0.069 . 1 . . . A 40 GLU H . 17841 1 456 . 1 1 40 40 GLU HA H 1 4.559 0.032 . 1 . . . A 40 GLU HA . 17841 1 457 . 1 1 40 40 GLU HB2 H 1 2.141 0.042 . 2 . . . A 40 GLU HB2 . 17841 1 458 . 1 1 40 40 GLU HB3 H 1 1.96 0.043 . 2 . . . A 40 GLU HB3 . 17841 1 459 . 1 1 40 40 GLU HG2 H 1 2.211 0.05 . 1 . . . A 40 GLU HG2 . 17841 1 460 . 1 1 40 40 GLU HG3 H 1 2.211 0.05 . 1 . . . A 40 GLU HG3 . 17841 1 461 . 1 1 40 40 GLU C C 13 175.489 0.5 . 1 . . . A 40 GLU C . 17841 1 462 . 1 1 40 40 GLU CA C 13 55.265 0.312 . 1 . . . A 40 GLU CA . 17841 1 463 . 1 1 40 40 GLU CB C 13 30.554 0.239 . 1 . . . A 40 GLU CB . 17841 1 464 . 1 1 40 40 GLU CG C 13 35.915 0.5 . 1 . . . A 40 GLU CG . 17841 1 465 . 1 1 40 40 GLU N N 15 124.272 0.196 . 1 . . . A 40 GLU N . 17841 1 466 . 1 1 41 41 GLY H H 1 8.073 0.039 . 1 . . . A 41 GLY H . 17841 1 467 . 1 1 41 41 GLY HA2 H 1 4.105 0.051 . 2 . . . A 41 GLY HA2 . 17841 1 468 . 1 1 41 41 GLY HA3 H 1 3.466 0.086 . 2 . . . A 41 GLY HA3 . 17841 1 469 . 1 1 41 41 GLY C C 13 172.197 0.5 . 1 . . . A 41 GLY C . 17841 1 470 . 1 1 41 41 GLY CA C 13 45.12 0.231 . 1 . . . A 41 GLY CA . 17841 1 471 . 1 1 41 41 GLY N N 15 107.742 0.2 . 1 . . . A 41 GLY N . 17841 1 472 . 1 1 42 42 VAL H H 1 8.181 0.158 . 1 . . . A 42 VAL H . 17841 1 473 . 1 1 42 42 VAL HA H 1 4.362 0.031 . 1 . . . A 42 VAL HA . 17841 1 474 . 1 1 42 42 VAL HB H 1 1.956 0.018 . 1 . . . A 42 VAL HB . 17841 1 475 . 1 1 42 42 VAL HG11 H 1 1.026 0.032 . 2 . . . A 42 VAL HG1 . 17841 1 476 . 1 1 42 42 VAL HG12 H 1 1.026 0.032 . 2 . . . A 42 VAL HG1 . 17841 1 477 . 1 1 42 42 VAL HG13 H 1 1.026 0.032 . 2 . . . A 42 VAL HG1 . 17841 1 478 . 1 1 42 42 VAL C C 13 176.821 0.5 . 1 . . . A 42 VAL C . 17841 1 479 . 1 1 42 42 VAL CA C 13 62.184 0.275 . 1 . . . A 42 VAL CA . 17841 1 480 . 1 1 42 42 VAL CB C 13 33.141 0.428 . 1 . . . A 42 VAL CB . 17841 1 481 . 1 1 42 42 VAL CG1 C 13 20.969 0.012 . 1 . . . A 42 VAL CG1 . 17841 1 482 . 1 1 42 42 VAL N N 15 120.317 0.019 . 1 . . . A 42 VAL N . 17841 1 483 . 1 1 43 43 TRP H H 1 9.414 0.043 . 1 . . . A 43 TRP H . 17841 1 484 . 1 1 43 43 TRP HA H 1 5.254 0.025 . 1 . . . A 43 TRP HA . 17841 1 485 . 1 1 43 43 TRP HB2 H 1 3.281 0.05 . 2 . . . A 43 TRP HB2 . 17841 1 486 . 1 1 43 43 TRP HB3 H 1 3.112 0.03 . 2 . . . A 43 TRP HB3 . 17841 1 487 . 1 1 43 43 TRP HD1 H 1 7.316 0.033 . 1 . . . A 43 TRP HD1 . 17841 1 488 . 1 1 43 43 TRP HE1 H 1 10.349 0.07 . 1 . . . A 43 TRP HE1 . 17841 1 489 . 1 1 43 43 TRP HE3 H 1 7.613 0.018 . 1 . . . A 43 TRP HE3 . 17841 1 490 . 1 1 43 43 TRP HZ2 H 1 7.205 0.026 . 1 . . . A 43 TRP HZ2 . 17841 1 491 . 1 1 43 43 TRP HZ3 H 1 6.533 0.04 . 1 . . . A 43 TRP HZ3 . 17841 1 492 . 1 1 43 43 TRP C C 13 177.172 0.5 . 1 . . . A 43 TRP C . 17841 1 493 . 1 1 43 43 TRP CA C 13 57.71 0.268 . 1 . . . A 43 TRP CA . 17841 1 494 . 1 1 43 43 TRP CB C 13 29.747 0.058 . 1 . . . A 43 TRP CB . 17841 1 495 . 1 1 43 43 TRP CD1 C 13 126.349 0.5 . 1 . . . A 43 TRP CD1 . 17841 1 496 . 1 1 43 43 TRP CE3 C 13 120.096 0.081 . 1 . . . A 43 TRP CE3 . 17841 1 497 . 1 1 43 43 TRP CZ2 C 13 114.456 0.5 . 1 . . . A 43 TRP CZ2 . 17841 1 498 . 1 1 43 43 TRP N N 15 131.015 0.003 . 1 . . . A 43 TRP N . 17841 1 499 . 1 1 43 43 TRP NE1 N 15 130.666 0.016 . 1 . . . A 43 TRP NE1 . 17841 1 500 . 1 1 44 44 THR H H 1 9.29 0.02 . 1 . . . A 44 THR H . 17841 1 501 . 1 1 44 44 THR HA H 1 4.78 0.029 . 1 . . . A 44 THR HA . 17841 1 502 . 1 1 44 44 THR HB H 1 4.184 0.017 . 1 . . . A 44 THR HB . 17841 1 503 . 1 1 44 44 THR HG21 H 1 1.167 0.025 . 1 . . . A 44 THR HG2 . 17841 1 504 . 1 1 44 44 THR HG22 H 1 1.167 0.025 . 1 . . . A 44 THR HG2 . 17841 1 505 . 1 1 44 44 THR HG23 H 1 1.167 0.025 . 1 . . . A 44 THR HG2 . 17841 1 506 . 1 1 44 44 THR C C 13 172.782 0.5 . 1 . . . A 44 THR C . 17841 1 507 . 1 1 44 44 THR CA C 13 60.632 0.362 . 1 . . . A 44 THR CA . 17841 1 508 . 1 1 44 44 THR CB C 13 72.47 0.422 . 1 . . . A 44 THR CB . 17841 1 509 . 1 1 44 44 THR CG2 C 13 22.035 0.065 . 1 . . . A 44 THR CG2 . 17841 1 510 . 1 1 44 44 THR N N 15 114.88 0.2 . 1 . . . A 44 THR N . 17841 1 511 . 1 1 45 45 TYR H H 1 8.683 0.054 . 1 . . . A 45 TYR H . 17841 1 512 . 1 1 45 45 TYR HA H 1 5.019 0.035 . 1 . . . A 45 TYR HA . 17841 1 513 . 1 1 45 45 TYR HB2 H 1 2.955 0.024 . 2 . . . A 45 TYR HB2 . 17841 1 514 . 1 1 45 45 TYR HB3 H 1 2.532 0.014 . 2 . . . A 45 TYR HB3 . 17841 1 515 . 1 1 45 45 TYR HD1 H 1 7.168 0.017 . 1 . . . A 45 TYR HD1 . 17841 1 516 . 1 1 45 45 TYR HD2 H 1 7.168 0.017 . 1 . . . A 45 TYR HD2 . 17841 1 517 . 1 1 45 45 TYR HE1 H 1 6.345 0.048 . 1 . . . A 45 TYR HE1 . 17841 1 518 . 1 1 45 45 TYR HE2 H 1 6.345 0.048 . 1 . . . A 45 TYR HE2 . 17841 1 519 . 1 1 45 45 TYR C C 13 173.938 0.5 . 1 . . . A 45 TYR C . 17841 1 520 . 1 1 45 45 TYR CA C 13 56.66 0.028 . 1 . . . A 45 TYR CA . 17841 1 521 . 1 1 45 45 TYR CB C 13 41.092 0.335 . 1 . . . A 45 TYR CB . 17841 1 522 . 1 1 45 45 TYR N N 15 121.269 0.2 . 1 . . . A 45 TYR N . 17841 1 523 . 1 1 46 46 LYS H H 1 7.335 0.048 . 1 . . . A 46 LYS H . 17841 1 524 . 1 1 46 46 LYS HA H 1 4.329 0.009 . 1 . . . A 46 LYS HA . 17841 1 525 . 1 1 46 46 LYS HB2 H 1 1.595 0.027 . 2 . . . A 46 LYS HB2 . 17841 1 526 . 1 1 46 46 LYS HB3 H 1 1.316 0.035 . 2 . . . A 46 LYS HB3 . 17841 1 527 . 1 1 46 46 LYS HG2 H 1 0.879 0.05 . 1 . . . A 46 LYS HG2 . 17841 1 528 . 1 1 46 46 LYS HG3 H 1 0.879 0.05 . 1 . . . A 46 LYS HG3 . 17841 1 529 . 1 1 46 46 LYS HE2 H 1 2.877 0.023 . 2 . . . A 46 LYS HE2 . 17841 1 530 . 1 1 46 46 LYS HE3 H 1 2.504 0.05 . 2 . . . A 46 LYS HE3 . 17841 1 531 . 1 1 46 46 LYS C C 13 175.46 0.5 . 1 . . . A 46 LYS C . 17841 1 532 . 1 1 46 46 LYS CA C 13 53.937 0.38 . 1 . . . A 46 LYS CA . 17841 1 533 . 1 1 46 46 LYS CB C 13 33.854 0.085 . 1 . . . A 46 LYS CB . 17841 1 534 . 1 1 46 46 LYS CG C 13 24.674 0.5 . 1 . . . A 46 LYS CG . 17841 1 535 . 1 1 46 46 LYS CD C 13 29.007 0.5 . 1 . . . A 46 LYS CD . 17841 1 536 . 1 1 46 46 LYS CE C 13 41.418 0.5 . 1 . . . A 46 LYS CE . 17841 1 537 . 1 1 46 46 LYS N N 15 128.474 0.2 . 1 . . . A 46 LYS N . 17841 1 538 . 1 1 47 47 ASP H H 1 8.756 0.045 . 1 . . . A 47 ASP H . 17841 1 539 . 1 1 47 47 ASP HA H 1 4.007 0.003 . 1 . . . A 47 ASP HA . 17841 1 540 . 1 1 47 47 ASP HB2 H 1 2.882 0.025 . 2 . . . A 47 ASP HB2 . 17841 1 541 . 1 1 47 47 ASP HB3 H 1 2.43 0.024 . 2 . . . A 47 ASP HB3 . 17841 1 542 . 1 1 47 47 ASP C C 13 179.557 0.5 . 1 . . . A 47 ASP C . 17841 1 543 . 1 1 47 47 ASP CA C 13 57.247 0.281 . 1 . . . A 47 ASP CA . 17841 1 544 . 1 1 47 47 ASP CB C 13 42.242 0.138 . 1 . . . A 47 ASP CB . 17841 1 545 . 1 1 47 47 ASP N N 15 126.611 0.2 . 1 . . . A 47 ASP N . 17841 1 546 . 1 1 48 48 GLU H H 1 9.789 0.024 . 1 . . . A 48 GLU H . 17841 1 547 . 1 1 48 48 GLU HA H 1 4.068 0.038 . 1 . . . A 48 GLU HA . 17841 1 548 . 1 1 48 48 GLU HB2 H 1 1.954 0.023 . 1 . . . A 48 GLU HB2 . 17841 1 549 . 1 1 48 48 GLU HB3 H 1 1.954 0.023 . 1 . . . A 48 GLU HB3 . 17841 1 550 . 1 1 48 48 GLU HG2 H 1 2.298 0.044 . 1 . . . A 48 GLU HG2 . 17841 1 551 . 1 1 48 48 GLU HG3 H 1 2.298 0.044 . 1 . . . A 48 GLU HG3 . 17841 1 552 . 1 1 48 48 GLU C C 13 177.392 0.5 . 1 . . . A 48 GLU C . 17841 1 553 . 1 1 48 48 GLU CA C 13 59.787 0.237 . 1 . . . A 48 GLU CA . 17841 1 554 . 1 1 48 48 GLU CB C 13 28.749 0.1 . 1 . . . A 48 GLU CB . 17841 1 555 . 1 1 48 48 GLU CG C 13 36.16 0.141 . 1 . . . A 48 GLU CG . 17841 1 556 . 1 1 48 48 GLU N N 15 118.38 0.002 . 1 . . . A 48 GLU N . 17841 1 557 . 1 1 49 49 ILE H H 1 6.363 0.054 . 1 . . . A 49 ILE H . 17841 1 558 . 1 1 49 49 ILE HA H 1 4.582 0.025 . 1 . . . A 49 ILE HA . 17841 1 559 . 1 1 49 49 ILE HB H 1 2.19 0.008 . 1 . . . A 49 ILE HB . 17841 1 560 . 1 1 49 49 ILE HG21 H 1 0.828 0.026 . 1 . . . A 49 ILE HG2 . 17841 1 561 . 1 1 49 49 ILE HG22 H 1 0.828 0.026 . 1 . . . A 49 ILE HG2 . 17841 1 562 . 1 1 49 49 ILE HG23 H 1 0.828 0.026 . 1 . . . A 49 ILE HG2 . 17841 1 563 . 1 1 49 49 ILE HD11 H 1 0.801 0.011 . 1 . . . A 49 ILE HD1 . 17841 1 564 . 1 1 49 49 ILE HD12 H 1 0.801 0.011 . 1 . . . A 49 ILE HD1 . 17841 1 565 . 1 1 49 49 ILE HD13 H 1 0.801 0.011 . 1 . . . A 49 ILE HD1 . 17841 1 566 . 1 1 49 49 ILE C C 13 175.943 0.5 . 1 . . . A 49 ILE C . 17841 1 567 . 1 1 49 49 ILE CA C 13 60.145 0.249 . 1 . . . A 49 ILE CA . 17841 1 568 . 1 1 49 49 ILE CB C 13 38.108 0.483 . 1 . . . A 49 ILE CB . 17841 1 569 . 1 1 49 49 ILE CG1 C 13 26.782 0.5 . 1 . . . A 49 ILE CG1 . 17841 1 570 . 1 1 49 49 ILE CG2 C 13 17.843 0.034 . 1 . . . A 49 ILE CG2 . 17841 1 571 . 1 1 49 49 ILE CD1 C 13 12.778 0.029 . 1 . . . A 49 ILE CD1 . 17841 1 572 . 1 1 49 49 ILE N N 15 105.619 0.2 . 1 . . . A 49 ILE N . 17841 1 573 . 1 1 50 50 LYS H H 1 7.842 0.039 . 1 . . . A 50 LYS H . 17841 1 574 . 1 1 50 50 LYS HA H 1 4.214 0.032 . 1 . . . A 50 LYS HA . 17841 1 575 . 1 1 50 50 LYS HB2 H 1 1.923 0.034 . 1 . . . A 50 LYS HB2 . 17841 1 576 . 1 1 50 50 LYS HB3 H 1 1.923 0.034 . 1 . . . A 50 LYS HB3 . 17841 1 577 . 1 1 50 50 LYS HG2 H 1 1.144 0.017 . 1 . . . A 50 LYS HG2 . 17841 1 578 . 1 1 50 50 LYS HG3 H 1 1.144 0.017 . 1 . . . A 50 LYS HG3 . 17841 1 579 . 1 1 50 50 LYS C C 13 174.904 0.5 . 1 . . . A 50 LYS C . 17841 1 580 . 1 1 50 50 LYS CA C 13 55.77 0.328 . 1 . . . A 50 LYS CA . 17841 1 581 . 1 1 50 50 LYS CB C 13 29.234 0.004 . 1 . . . A 50 LYS CB . 17841 1 582 . 1 1 50 50 LYS CG C 13 23.738 0.5 . 1 . . . A 50 LYS CG . 17841 1 583 . 1 1 50 50 LYS CD C 13 27.601 0.5 . 1 . . . A 50 LYS CD . 17841 1 584 . 1 1 50 50 LYS CE C 13 42.237 0.5 . 1 . . . A 50 LYS CE . 17841 1 585 . 1 1 50 50 LYS N N 15 124.337 0.016 . 1 . . . A 50 LYS N . 17841 1 586 . 1 1 51 51 THR H H 1 7.018 0.043 . 1 . . . A 51 THR H . 17841 1 587 . 1 1 51 51 THR HA H 1 5.672 0.088 . 1 . . . A 51 THR HA . 17841 1 588 . 1 1 51 51 THR HB H 1 3.463 0.009 . 1 . . . A 51 THR HB . 17841 1 589 . 1 1 51 51 THR HG21 H 1 0.966 0.016 . 1 . . . A 51 THR HG2 . 17841 1 590 . 1 1 51 51 THR HG22 H 1 0.966 0.016 . 1 . . . A 51 THR HG2 . 17841 1 591 . 1 1 51 51 THR HG23 H 1 0.966 0.016 . 1 . . . A 51 THR HG2 . 17841 1 592 . 1 1 51 51 THR C C 13 173.909 0.5 . 1 . . . A 51 THR C . 17841 1 593 . 1 1 51 51 THR CA C 13 62.09 0.22 . 1 . . . A 51 THR CA . 17841 1 594 . 1 1 51 51 THR CB C 13 73.029 0.438 . 1 . . . A 51 THR CB . 17841 1 595 . 1 1 51 51 THR CG2 C 13 20.657 0.264 . 1 . . . A 51 THR CG2 . 17841 1 596 . 1 1 51 51 THR N N 15 109.49 0.2 . 1 . . . A 51 THR N . 17841 1 597 . 1 1 52 52 PHE H H 1 10.23 0.029 . 1 . . . A 52 PHE H . 17841 1 598 . 1 1 52 52 PHE HA H 1 5.573 0.023 . 1 . . . A 52 PHE HA . 17841 1 599 . 1 1 52 52 PHE HB2 H 1 3.188 0.029 . 2 . . . A 52 PHE HB2 . 17841 1 600 . 1 1 52 52 PHE HB3 H 1 3.09 0.075 . 2 . . . A 52 PHE HB3 . 17841 1 601 . 1 1 52 52 PHE HD1 H 1 7.811 0.021 . 1 . . . A 52 PHE HD1 . 17841 1 602 . 1 1 52 52 PHE HD2 H 1 7.811 0.021 . 1 . . . A 52 PHE HD2 . 17841 1 603 . 1 1 52 52 PHE HE1 H 1 7.126 0.065 . 1 . . . A 52 PHE HE1 . 17841 1 604 . 1 1 52 52 PHE HE2 H 1 7.126 0.065 . 1 . . . A 52 PHE HE2 . 17841 1 605 . 1 1 52 52 PHE C C 13 174.231 0.5 . 1 . . . A 52 PHE C . 17841 1 606 . 1 1 52 52 PHE CA C 13 57.059 0.315 . 1 . . . A 52 PHE CA . 17841 1 607 . 1 1 52 52 PHE CB C 13 42.1 0.129 . 1 . . . A 52 PHE CB . 17841 1 608 . 1 1 52 52 PHE CD1 C 13 132.607 0.5 . 1 . . . A 52 PHE CD1 . 17841 1 609 . 1 1 52 52 PHE CD2 C 13 132.607 0.5 . 1 . . . A 52 PHE CD2 . 17841 1 610 . 1 1 52 52 PHE CE1 C 13 131 0.5 . 1 . . . A 52 PHE CE1 . 17841 1 611 . 1 1 52 52 PHE CE2 C 13 131 0.5 . 1 . . . A 52 PHE CE2 . 17841 1 612 . 1 1 52 52 PHE N N 15 130.891 0.2 . 1 . . . A 52 PHE N . 17841 1 613 . 1 1 53 53 THR H H 1 9.127 0.032 . 1 . . . A 53 THR H . 17841 1 614 . 1 1 53 53 THR HA H 1 5.175 0.027 . 1 . . . A 53 THR HA . 17841 1 615 . 1 1 53 53 THR HB H 1 3.792 0.017 . 1 . . . A 53 THR HB . 17841 1 616 . 1 1 53 53 THR HG21 H 1 0.988 0.016 . 1 . . . A 53 THR HG2 . 17841 1 617 . 1 1 53 53 THR HG22 H 1 0.988 0.016 . 1 . . . A 53 THR HG2 . 17841 1 618 . 1 1 53 53 THR HG23 H 1 0.988 0.016 . 1 . . . A 53 THR HG2 . 17841 1 619 . 1 1 53 53 THR C C 13 172.402 0.5 . 1 . . . A 53 THR C . 17841 1 620 . 1 1 53 53 THR CA C 13 61.362 0.174 . 1 . . . A 53 THR CA . 17841 1 621 . 1 1 53 53 THR CB C 13 70.678 0.449 . 1 . . . A 53 THR CB . 17841 1 622 . 1 1 53 53 THR CG2 C 13 20.593 0.017 . 1 . . . A 53 THR CG2 . 17841 1 623 . 1 1 53 53 THR N N 15 118.169 0.2 . 1 . . . A 53 THR N . 17841 1 624 . 1 1 54 54 VAL H H 1 8.492 0.055 . 1 . . . A 54 VAL H . 17841 1 625 . 1 1 54 54 VAL HA H 1 4.444 0.023 . 1 . . . A 54 VAL HA . 17841 1 626 . 1 1 54 54 VAL HB H 1 0.639 0.036 . 1 . . . A 54 VAL HB . 17841 1 627 . 1 1 54 54 VAL HG11 H 1 0.196 0.043 . 2 . . . A 54 VAL HG1 . 17841 1 628 . 1 1 54 54 VAL HG12 H 1 0.196 0.043 . 2 . . . A 54 VAL HG1 . 17841 1 629 . 1 1 54 54 VAL HG13 H 1 0.196 0.043 . 2 . . . A 54 VAL HG1 . 17841 1 630 . 1 1 54 54 VAL HG21 H 1 -0.688 0.012 . 2 . . . A 54 VAL HG2 . 17841 1 631 . 1 1 54 54 VAL HG22 H 1 -0.688 0.012 . 2 . . . A 54 VAL HG2 . 17841 1 632 . 1 1 54 54 VAL HG23 H 1 -0.688 0.012 . 2 . . . A 54 VAL HG2 . 17841 1 633 . 1 1 54 54 VAL C C 13 173.821 0.5 . 1 . . . A 54 VAL C . 17841 1 634 . 1 1 54 54 VAL CA C 13 59.469 0.334 . 1 . . . A 54 VAL CA . 17841 1 635 . 1 1 54 54 VAL CB C 13 32.849 0.296 . 1 . . . A 54 VAL CB . 17841 1 636 . 1 1 54 54 VAL CG1 C 13 19.678 0.007 . 1 . . . A 54 VAL CG1 . 17841 1 637 . 1 1 54 54 VAL CG2 C 13 19.679 0.5 . 1 . . . A 54 VAL CG2 . 17841 1 638 . 1 1 54 54 VAL N N 15 124.916 0.2 . 1 . . . A 54 VAL N . 17841 1 639 . 1 1 55 55 THR H H 1 8.302 0.036 . 1 . . . A 55 THR H . 17841 1 640 . 1 1 55 55 THR HA H 1 4.827 0.056 . 1 . . . A 55 THR HA . 17841 1 641 . 1 1 55 55 THR HB H 1 3.914 0.018 . 1 . . . A 55 THR HB . 17841 1 642 . 1 1 55 55 THR HG21 H 1 1.223 0.023 . 1 . . . A 55 THR HG2 . 17841 1 643 . 1 1 55 55 THR HG22 H 1 1.223 0.023 . 1 . . . A 55 THR HG2 . 17841 1 644 . 1 1 55 55 THR HG23 H 1 1.223 0.023 . 1 . . . A 55 THR HG2 . 17841 1 645 . 1 1 55 55 THR C C 13 173.806 0.5 . 1 . . . A 55 THR C . 17841 1 646 . 1 1 55 55 THR CA C 13 60.881 0.028 . 1 . . . A 55 THR CA . 17841 1 647 . 1 1 55 55 THR CB C 13 71.267 0.495 . 1 . . . A 55 THR CB . 17841 1 648 . 1 1 55 55 THR CG2 C 13 21.026 0.09 . 1 . . . A 55 THR CG2 . 17841 1 649 . 1 1 55 55 THR N N 15 122.431 0.2 . 1 . . . A 55 THR N . 17841 1 650 . 1 1 56 56 GLU H H 1 7.844 0.028 . 1 . . . A 56 GLU H . 17841 1 651 . 1 1 56 56 GLU HA H 1 4.174 0.042 . 1 . . . A 56 GLU HA . 17841 1 652 . 1 1 56 56 GLU HB2 H 1 1.987 0.03 . 2 . . . A 56 GLU HB2 . 17841 1 653 . 1 1 56 56 GLU HB3 H 1 1.91 0.035 . 2 . . . A 56 GLU HB3 . 17841 1 654 . 1 1 56 56 GLU CA C 13 58.437 0.266 . 1 . . . A 56 GLU CA . 17841 1 655 . 1 1 56 56 GLU CB C 13 31.831 0.5 . 1 . . . A 56 GLU CB . 17841 1 656 . 1 1 56 56 GLU N N 15 131.438 0.083 . 1 . . . A 56 GLU N . 17841 1 stop_ save_