data_15021 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15021 _Entry.Title ; Structural and Dynamical Analysis of a Four-Alpha-Helix Bundle with Designed Anesthetic Binding Pockets ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-11-10 _Entry.Accession_date 2006-11-10 _Entry.Last_release_date 2008-06-24 _Entry.Original_release_date 2008-06-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 D. Ma D. . . 15021 2 N. Brandon N. . . 15021 3 T. Cui T. . . 15021 4 V. Bondarenko V. . . 15021 5 C. Canlas C. . . 15021 6 J. Johansson J. . . 15021 7 P. Tang P. . . 15021 8 Y. Xu Y. . . 15021 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ALPHA HELIX' . 15021 'ANESTHETIC BINDING' . 15021 'FOUR-ALPHA-HELIX BUNDLE' . 15021 'HOMO DIMER' . 15021 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15021 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 206 15021 '15N chemical shifts' 61 15021 '1H chemical shifts' 426 15021 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 . . 2008-06-24 2006-11-10 original author . 15021 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2I7U 'BMRB Entry Tracking System' 15021 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 15021 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18310240 _Citation.Full_citation . _Citation.Title 'Four-alpha-helix bundle with designed anesthetic binding pockets. Part I: structural and dynamical analyses.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full . _Citation.Journal_volume 94 _Citation.Journal_issue 11 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 4454 _Citation.Page_last 4463 _Citation.Year 2008 _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 D. Ma D. . . 15021 1 2 N. Brandon N. R. . 15021 1 3 T. Cui T. . . 15021 1 4 V. Bondarenko V. . . 15021 1 5 C. Canlas C. . . 15021 1 6 J. Johansson J. S. . 15021 1 7 P. Tang P. . . 15021 1 8 Y. Xu Y. . . 15021 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15021 _Assembly.ID 1 _Assembly.Name homodimer _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 'subunit 1' 1 $Four-alpha-helix_bundle A . yes native no no . . . 15021 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Four-alpha-helix_bundle _Entity.Sf_category entity _Entity.Sf_framecode Four-alpha-helix_bundle _Entity.Entry_ID 15021 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Four-alpha-helix_bundle _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKKLREEAAKLFEEWKKLAE EAAKLLEGGGGGGGGELMKL CEEAAKKAEELFKLAEERLK KL ; _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 62 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 15384 . 4HB . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15021 1 2 no BMRB 17056 . Aa2 . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15021 1 3 no PDB 2I7U . "Structural And Dynamical Analysis Of A Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets" . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15021 1 4 no PDB 2JST . "Four-Alpha-Helix Bundle With Designed Anesthetic Binding Pockets Ii: Halothane Effects On Structure And Dynamics" . . . . . 100.00 62 100.00 100.00 1.36e-27 . . . . 15021 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 . MET . 15021 1 2 . LYS . 15021 1 3 . LYS . 15021 1 4 . LEU . 15021 1 5 . ARG . 15021 1 6 . GLU . 15021 1 7 . GLU . 15021 1 8 . ALA . 15021 1 9 . ALA . 15021 1 10 . LYS . 15021 1 11 . LEU . 15021 1 12 . PHE . 15021 1 13 . GLU . 15021 1 14 . GLU . 15021 1 15 . TRP . 15021 1 16 . LYS . 15021 1 17 . LYS . 15021 1 18 . LEU . 15021 1 19 . ALA . 15021 1 20 . GLU . 15021 1 21 . GLU . 15021 1 22 . ALA . 15021 1 23 . ALA . 15021 1 24 . LYS . 15021 1 25 . LEU . 15021 1 26 . LEU . 15021 1 27 . GLU . 15021 1 28 . GLY . 15021 1 29 . GLY . 15021 1 30 . GLY . 15021 1 31 . GLY . 15021 1 32 . GLY . 15021 1 33 . GLY . 15021 1 34 . GLY . 15021 1 35 . GLY . 15021 1 36 . GLU . 15021 1 37 . LEU . 15021 1 38 . MET . 15021 1 39 . LYS . 15021 1 40 . LEU . 15021 1 41 . CYS . 15021 1 42 . GLU . 15021 1 43 . GLU . 15021 1 44 . ALA . 15021 1 45 . ALA . 15021 1 46 . LYS . 15021 1 47 . LYS . 15021 1 48 . ALA . 15021 1 49 . GLU . 15021 1 50 . GLU . 15021 1 51 . LEU . 15021 1 52 . PHE . 15021 1 53 . LYS . 15021 1 54 . LEU . 15021 1 55 . ALA . 15021 1 56 . GLU . 15021 1 57 . GLU . 15021 1 58 . ARG . 15021 1 59 . LEU . 15021 1 60 . LYS . 15021 1 61 . LYS . 15021 1 62 . LEU . 15021 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 15021 1 . LYS 2 2 15021 1 . LYS 3 3 15021 1 . LEU 4 4 15021 1 . ARG 5 5 15021 1 . GLU 6 6 15021 1 . GLU 7 7 15021 1 . ALA 8 8 15021 1 . ALA 9 9 15021 1 . LYS 10 10 15021 1 . LEU 11 11 15021 1 . PHE 12 12 15021 1 . GLU 13 13 15021 1 . GLU 14 14 15021 1 . TRP 15 15 15021 1 . LYS 16 16 15021 1 . LYS 17 17 15021 1 . LEU 18 18 15021 1 . ALA 19 19 15021 1 . GLU 20 20 15021 1 . GLU 21 21 15021 1 . ALA 22 22 15021 1 . ALA 23 23 15021 1 . LYS 24 24 15021 1 . LEU 25 25 15021 1 . LEU 26 26 15021 1 . GLU 27 27 15021 1 . GLY 28 28 15021 1 . GLY 29 29 15021 1 . GLY 30 30 15021 1 . GLY 31 31 15021 1 . GLY 32 32 15021 1 . GLY 33 33 15021 1 . GLY 34 34 15021 1 . GLY 35 35 15021 1 . GLU 36 36 15021 1 . LEU 37 37 15021 1 . MET 38 38 15021 1 . LYS 39 39 15021 1 . LEU 40 40 15021 1 . CYS 41 41 15021 1 . GLU 42 42 15021 1 . GLU 43 43 15021 1 . ALA 44 44 15021 1 . ALA 45 45 15021 1 . LYS 46 46 15021 1 . LYS 47 47 15021 1 . ALA 48 48 15021 1 . GLU 49 49 15021 1 . GLU 50 50 15021 1 . LEU 51 51 15021 1 . PHE 52 52 15021 1 . LYS 53 53 15021 1 . LEU 54 54 15021 1 . ALA 55 55 15021 1 . GLU 56 56 15021 1 . GLU 57 57 15021 1 . ARG 58 58 15021 1 . LEU 59 59 15021 1 . LYS 60 60 15021 1 . LYS 61 61 15021 1 . LEU 62 62 15021 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 15021 _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 $Four-alpha-helix_bundle . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15021 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 15021 _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 $Four-alpha-helix_bundle . 'recombinant technology' 'Escherichia coli' . . . . . . . . . . . . . . . . . . . SR . pET-11a . . . . . . 15021 1 2 1 $Four-alpha-helix_bundle . 'recombinant technology' 'Escherichia coli' . . . . . . . . . . . . . . . . . . . . . pET-11a . . . . . . 15021 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample _Sample.Sf_category sample _Sample.Sf_framecode sample _Sample.Entry_ID 15021 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.5mM 4HB U-15N,13C, 90% H2O, 10% D2O, 0.2mM DSS' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Four-alpha-helix bundle' '[U-100% 13C; U-100% 15N]' . . 1 $Four-alpha-helix_bundle . . 0.5 . . mM . . . . 15021 1 2 DSS . . . . . . . 0.2 . . mM . . . . 15021 1 3 H2O . . . . . . . 90 . . % . . . . 15021 1 4 D2O . . . . . . . 10 . . % . . . . 15021 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 15021 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 15021 1 pH 4.5 . pH 15021 1 pressure 1 . atm 15021 1 temperature 308 . K 15021 1 stop_ save_ ############################ # Computer software used # ############################ save_Topspin _Software.Sf_category software _Software.Sf_framecode Topspin _Software.Entry_ID 15021 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 15021 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15021 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 15021 _Software.ID 2 _Software.Name NMRPipe _Software.Version '2.4 Rev 2006.095.11.35' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, F.' . . 15021 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15021 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 15021 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard, TD; Kneller, DG' . . 15021 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15021 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15021 _Software.ID 4 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, P.' . . 15021 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 15021 4 stop_ save_ save_AutoAssign _Software.Sf_category software _Software.Sf_framecode AutoAssign _Software.Entry_ID 15021 _Software.ID 5 _Software.Name AutoAssign _Software.Version 2.2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'H. Moseley; D. Zimmerman; C. Kulikowski; G. Montelione' . . 15021 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15021 5 stop_ save_ save_MONTE _Software.Sf_category software _Software.Sf_framecode MONTE _Software.Entry_ID 15021 _Software.ID 6 _Software.Name MONTE _Software.Version 2.02 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Hitchens, T.K.; Lukin, J.A.; Zhan, Y.; Rule, G.S.' . . 15021 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15021 6 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_nmr_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_1 _NMR_spectrometer.Entry_ID 15021 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_nmr_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_2 _NMR_spectrometer.Entry_ID 15021 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_nmr_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode nmr_spectrometer_3 _NMR_spectrometer.Entry_ID 15021 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode list _NMR_spectrometer_list.Entry_ID 15021 _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 AVANCE . 800 . . . 15021 1 2 spectrometer_1 Bruker AVANCE . 700 . . . 15021 1 3 spectrometer_1 Bruker AVANCE . 600 . . . 15021 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 15021 _Experiment_list.ID 1 _Experiment_list.Details 'The structure was determined using standard 3D experiments and the program CYANA' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 3D_15N-separated_NOESY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 2 3D_13C-separated_NOESY no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 3 HNCO no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 4 CBCACONH no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 5 HNCACB no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 6 '2D NOESY' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 7 HSQC no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 8 HNCA no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 9 HNCOCA no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 10 HBHA(CO)NH no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 11 HBHANH no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 12 'R1 Relaxation' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 13 'R2 Relaxation' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 1 14 'Heteronuclear NOE' no . . . . . . . . . . 1 $sample isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 15021 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 15021 _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 0.25144953 . . . 1 $citations . . 1 $citations 15021 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . 1 $citations . . 1 $citations 15021 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal indirect 0.101329118 . . . 1 $citations . . 1 $citations 15021 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 15021 _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 3 HNCO . . . 15021 1 4 CBCACONH . . . 15021 1 7 HSQC . . . 15021 1 8 HNCA . . . 15021 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HE1 H 1 2.111 0.010 . 1 . . . . 1 MET QE . 15021 1 2 . 1 1 1 1 MET HE2 H 1 2.111 0.010 . 1 . . . . 1 MET QE . 15021 1 3 . 1 1 1 1 MET HE3 H 1 2.111 0.010 . 1 . . . . 1 MET QE . 15021 1 4 . 1 1 1 1 MET C C 13 172.500 0.100 . 1 . . . . 1 MET C . 15021 1 5 . 1 1 1 1 MET CA C 13 55.427 0.100 . 1 . . . . 1 MET CA . 15021 1 6 . 1 1 1 1 MET CB C 13 33.395 0.100 . 1 . . . . 1 MET CB . 15021 1 7 . 1 1 1 1 MET CE C 13 13.742 0.100 . 1 . . . . 1 MET CE . 15021 1 8 . 1 1 2 2 LYS H H 1 8.806 0.010 . 1 . . . . 2 LYS H . 15021 1 9 . 1 1 2 2 LYS HA H 1 4.326 0.073 . 1 . . . . 2 LYS HA . 15021 1 10 . 1 1 2 2 LYS HB2 H 1 1.979 0.020 . 2 . . . . 2 LYS HB2 . 15021 1 11 . 1 1 2 2 LYS HB3 H 1 1.732 0.010 . 2 . . . . 2 LYS HB3 . 15021 1 12 . 1 1 2 2 LYS HG2 H 1 1.238 0.010 . 2 . . . . 2 LYS QG . 15021 1 13 . 1 1 2 2 LYS HG3 H 1 1.238 0.010 . 2 . . . . 2 LYS QG . 15021 1 14 . 1 1 2 2 LYS HD2 H 1 1.649 0.010 . 2 . . . . 2 LYS QD . 15021 1 15 . 1 1 2 2 LYS HD3 H 1 1.649 0.010 . 2 . . . . 2 LYS QD . 15021 1 16 . 1 1 2 2 LYS C C 13 176.394 0.100 . 1 . . . . 2 LYS C . 15021 1 17 . 1 1 2 2 LYS CA C 13 57.098 0.100 . 1 . . . . 2 LYS CA . 15021 1 18 . 1 1 2 2 LYS CB C 13 33.293 0.100 . 1 . . . . 2 LYS CB . 15021 1 19 . 1 1 2 2 LYS CD C 13 30.075 0.100 . 1 . . . . 2 LYS CD . 15021 1 20 . 1 1 2 2 LYS N N 15 124.851 0.100 . 1 . . . . 2 LYS N . 15021 1 21 . 1 1 3 3 LYS H H 1 8.514 0.010 . 1 . . . . 3 LYS H . 15021 1 22 . 1 1 3 3 LYS HA H 1 4.462 0.010 . 1 . . . . 3 LYS HA . 15021 1 23 . 1 1 3 3 LYS HB2 H 1 1.928 0.010 . 2 . . . . 3 LYS QB . 15021 1 24 . 1 1 3 3 LYS HB3 H 1 1.928 0.010 . 2 . . . . 3 LYS QB . 15021 1 25 . 1 1 3 3 LYS HG2 H 1 1.271 0.010 . 2 . . . . 3 LYS QG . 15021 1 26 . 1 1 3 3 LYS HG3 H 1 1.271 0.010 . 2 . . . . 3 LYS QG . 15021 1 27 . 1 1 3 3 LYS HD2 H 1 1.561 0.010 . 2 . . . . 3 LYS QD . 15021 1 28 . 1 1 3 3 LYS HD3 H 1 1.561 0.010 . 2 . . . . 3 LYS QD . 15021 1 29 . 1 1 3 3 LYS HE2 H 1 3.054 0.010 . 2 . . . . 3 LYS QE . 15021 1 30 . 1 1 3 3 LYS HE3 H 1 3.054 0.010 . 2 . . . . 3 LYS QE . 15021 1 31 . 1 1 3 3 LYS C C 13 179.355 0.100 . 1 . . . . 3 LYS C . 15021 1 32 . 1 1 3 3 LYS CA C 13 57.439 0.100 . 1 . . . . 3 LYS CA . 15021 1 33 . 1 1 3 3 LYS CB C 13 33.549 0.100 . 1 . . . . 3 LYS CB . 15021 1 34 . 1 1 3 3 LYS CG C 13 25.000 0.100 . 1 . . . . 3 LYS CG . 15021 1 35 . 1 1 3 3 LYS CD C 13 31.710 0.100 . 1 . . . . 3 LYS CD . 15021 1 36 . 1 1 3 3 LYS CE C 13 42.270 0.100 . 1 . . . . 3 LYS CE . 15021 1 37 . 1 1 3 3 LYS N N 15 122.754 0.100 . 1 . . . . 3 LYS N . 15021 1 38 . 1 1 4 4 LEU H H 1 8.309 0.010 . 1 . . . . 4 LEU H . 15021 1 39 . 1 1 4 4 LEU HA H 1 4.325 0.010 . 1 . . . . 4 LEU HA . 15021 1 40 . 1 1 4 4 LEU HB2 H 1 1.707 0.010 . 2 . . . . 4 LEU QB . 15021 1 41 . 1 1 4 4 LEU HB3 H 1 1.707 0.010 . 2 . . . . 4 LEU QB . 15021 1 42 . 1 1 4 4 LEU HG H 1 1.618 0.010 . 1 . . . . 4 LEU HG . 15021 1 43 . 1 1 4 4 LEU HD11 H 1 0.968 0.010 . 2 . . . . 4 LEU QQD . 15021 1 44 . 1 1 4 4 LEU HD12 H 1 0.968 0.010 . 2 . . . . 4 LEU QQD . 15021 1 45 . 1 1 4 4 LEU HD13 H 1 0.968 0.010 . 2 . . . . 4 LEU QQD . 15021 1 46 . 1 1 4 4 LEU HD21 H 1 0.968 0.010 . 2 . . . . 4 LEU QQD . 15021 1 47 . 1 1 4 4 LEU HD22 H 1 0.968 0.010 . 2 . . . . 4 LEU QQD . 15021 1 48 . 1 1 4 4 LEU HD23 H 1 0.968 0.010 . 2 . . . . 4 LEU QQD . 15021 1 49 . 1 1 4 4 LEU C C 13 177.600 0.100 . 1 . . . . 4 LEU C . 15021 1 50 . 1 1 4 4 LEU CA C 13 55.658 0.100 . 1 . . . . 4 LEU CA . 15021 1 51 . 1 1 4 4 LEU CB C 13 42.794 0.100 . 1 . . . . 4 LEU CB . 15021 1 52 . 1 1 4 4 LEU CD1 C 13 24.620 0.100 . 2 . . . . 4 LEU CD1 . 15021 1 53 . 1 1 4 4 LEU N N 15 122.195 0.100 . 1 . . . . 4 LEU N . 15021 1 54 . 1 1 5 5 ARG H H 1 8.162 0.010 . 1 . . . . 5 ARG H . 15021 1 55 . 1 1 5 5 ARG HA H 1 4.274 0.177 . 1 . . . . 5 ARG HA . 15021 1 56 . 1 1 5 5 ARG HB2 H 1 1.948 0.010 . 2 . . . . 5 ARG HB2 . 15021 1 57 . 1 1 5 5 ARG HB3 H 1 1.979 0.010 . 2 . . . . 5 ARG HB3 . 15021 1 58 . 1 1 5 5 ARG HG2 H 1 1.746 0.011 . 2 . . . . 5 ARG QG . 15021 1 59 . 1 1 5 5 ARG HG3 H 1 1.746 0.011 . 2 . . . . 5 ARG QG . 15021 1 60 . 1 1 5 5 ARG HD2 H 1 3.270 0.023 . 2 . . . . 5 ARG QD . 15021 1 61 . 1 1 5 5 ARG HD3 H 1 3.270 0.023 . 2 . . . . 5 ARG QD . 15021 1 62 . 1 1 5 5 ARG C C 13 177.200 0.100 . 1 . . . . 5 ARG C . 15021 1 63 . 1 1 5 5 ARG CA C 13 59.490 0.100 . 1 . . . . 5 ARG CA . 15021 1 64 . 1 1 5 5 ARG CB C 13 32.180 2.159 . 1 . . . . 5 ARG CB . 15021 1 65 . 1 1 5 5 ARG CG C 13 27.299 0.100 . 1 . . . . 5 ARG CG . 15021 1 66 . 1 1 5 5 ARG CD C 13 43.447 0.100 . 1 . . . . 5 ARG CD . 15021 1 67 . 1 1 5 5 ARG N N 15 119.500 0.100 . 1 . . . . 5 ARG N . 15021 1 68 . 1 1 6 6 GLU H H 1 8.159 0.010 . 1 . . . . 6 GLU H . 15021 1 69 . 1 1 6 6 GLU HA H 1 4.065 0.010 . 1 . . . . 6 GLU HA . 15021 1 70 . 1 1 6 6 GLU HB2 H 1 2.019 0.010 . 2 . . . . 6 GLU QB . 15021 1 71 . 1 1 6 6 GLU HB3 H 1 2.019 0.010 . 2 . . . . 6 GLU QB . 15021 1 72 . 1 1 6 6 GLU HG2 H 1 2.291 0.022 . 2 . . . . 6 GLU QG . 15021 1 73 . 1 1 6 6 GLU HG3 H 1 2.291 0.022 . 2 . . . . 6 GLU QG . 15021 1 74 . 1 1 6 6 GLU C C 13 178.452 0.100 . 1 . . . . 6 GLU C . 15021 1 75 . 1 1 6 6 GLU CA C 13 59.156 0.100 . 1 . . . . 6 GLU CA . 15021 1 76 . 1 1 6 6 GLU CB C 13 28.376 0.100 . 1 . . . . 6 GLU CB . 15021 1 77 . 1 1 6 6 GLU CG C 13 33.144 0.100 . 1 . . . . 6 GLU CG . 15021 1 78 . 1 1 6 6 GLU N N 15 119.385 0.100 . 1 . . . . 6 GLU N . 15021 1 79 . 1 1 7 7 GLU H H 1 8.319 0.010 . 1 . . . . 7 GLU H . 15021 1 80 . 1 1 7 7 GLU HA H 1 4.308 0.084 . 1 . . . . 7 GLU HA . 15021 1 81 . 1 1 7 7 GLU HB2 H 1 2.069 0.010 . 2 . . . . 7 GLU QB . 15021 1 82 . 1 1 7 7 GLU HB3 H 1 2.069 0.010 . 2 . . . . 7 GLU QB . 15021 1 83 . 1 1 7 7 GLU HG2 H 1 2.305 0.010 . 2 . . . . 7 GLU QG . 15021 1 84 . 1 1 7 7 GLU HG3 H 1 2.305 0.010 . 2 . . . . 7 GLU QG . 15021 1 85 . 1 1 7 7 GLU C C 13 178.593 0.100 . 1 . . . . 7 GLU C . 15021 1 86 . 1 1 7 7 GLU CA C 13 58.882 0.100 . 1 . . . . 7 GLU CA . 15021 1 87 . 1 1 7 7 GLU CB C 13 28.945 0.100 . 1 . . . . 7 GLU CB . 15021 1 88 . 1 1 7 7 GLU CG C 13 33.263 0.100 . 1 . . . . 7 GLU CG . 15021 1 89 . 1 1 7 7 GLU N N 15 119.619 0.100 . 1 . . . . 7 GLU N . 15021 1 90 . 1 1 8 8 ALA H H 1 8.322 0.010 . 1 . . . . 8 ALA H . 15021 1 91 . 1 1 8 8 ALA HA H 1 4.138 0.148 . 1 . . . . 8 ALA HA . 15021 1 92 . 1 1 8 8 ALA HB1 H 1 1.495 0.022 . 1 . . . . 8 ALA QB . 15021 1 93 . 1 1 8 8 ALA HB2 H 1 1.495 0.022 . 1 . . . . 8 ALA QB . 15021 1 94 . 1 1 8 8 ALA HB3 H 1 1.495 0.022 . 1 . . . . 8 ALA QB . 15021 1 95 . 1 1 8 8 ALA C C 13 178.499 0.100 . 1 . . . . 8 ALA C . 15021 1 96 . 1 1 8 8 ALA CA C 13 55.196 0.115 . 1 . . . . 8 ALA CA . 15021 1 97 . 1 1 8 8 ALA CB C 13 18.806 0.242 . 1 . . . . 8 ALA CB . 15021 1 98 . 1 1 8 8 ALA N N 15 121.847 0.100 . 1 . . . . 8 ALA N . 15021 1 99 . 1 1 9 9 ALA H H 1 8.095 0.010 . 1 . . . . 9 ALA H . 15021 1 100 . 1 1 9 9 ALA HA H 1 4.236 0.041 . 1 . . . . 9 ALA HA . 15021 1 101 . 1 1 9 9 ALA HB1 H 1 1.516 0.010 . 1 . . . . 9 ALA QB . 15021 1 102 . 1 1 9 9 ALA HB2 H 1 1.516 0.010 . 1 . . . . 9 ALA QB . 15021 1 103 . 1 1 9 9 ALA HB3 H 1 1.516 0.010 . 1 . . . . 9 ALA QB . 15021 1 104 . 1 1 9 9 ALA C C 13 180.166 0.100 . 1 . . . . 9 ALA C . 15021 1 105 . 1 1 9 9 ALA CA C 13 54.380 0.100 . 1 . . . . 9 ALA CA . 15021 1 106 . 1 1 9 9 ALA CB C 13 18.430 0.100 . 1 . . . . 9 ALA CB . 15021 1 107 . 1 1 9 9 ALA N N 15 118.600 0.100 . 1 . . . . 9 ALA N . 15021 1 108 . 1 1 10 10 LYS H H 1 7.814 0.010 . 1 . . . . 10 LYS H . 15021 1 109 . 1 1 10 10 LYS HA H 1 4.121 0.020 . 1 . . . . 10 LYS HA . 15021 1 110 . 1 1 10 10 LYS HB2 H 1 1.988 0.010 . 2 . . . . 10 LYS QB . 15021 1 111 . 1 1 10 10 LYS HB3 H 1 1.988 0.010 . 2 . . . . 10 LYS QB . 15021 1 112 . 1 1 10 10 LYS HG2 H 1 1.482 0.015 . 2 . . . . 10 LYS QG . 15021 1 113 . 1 1 10 10 LYS HG3 H 1 1.482 0.015 . 2 . . . . 10 LYS QG . 15021 1 114 . 1 1 10 10 LYS HD2 H 1 1.907 0.010 . 2 . . . . 10 LYS QD . 15021 1 115 . 1 1 10 10 LYS HD3 H 1 1.907 0.010 . 2 . . . . 10 LYS QD . 15021 1 116 . 1 1 10 10 LYS HE2 H 1 3.053 0.010 . 2 . . . . 10 LYS QE . 15021 1 117 . 1 1 10 10 LYS HE3 H 1 3.053 0.010 . 2 . . . . 10 LYS QE . 15021 1 118 . 1 1 10 10 LYS C C 13 179.134 0.100 . 1 . . . . 10 LYS C . 15021 1 119 . 1 1 10 10 LYS CA C 13 59.347 0.100 . 1 . . . . 10 LYS CA . 15021 1 120 . 1 1 10 10 LYS CB C 13 32.430 0.207 . 1 . . . . 10 LYS CB . 15021 1 121 . 1 1 10 10 LYS CE C 13 39.226 0.153 . 1 . . . . 10 LYS CE . 15021 1 122 . 1 1 10 10 LYS N N 15 117.743 0.100 . 1 . . . . 10 LYS N . 15021 1 123 . 1 1 11 11 LEU H H 1 7.799 0.010 . 1 . . . . 11 LEU H . 15021 1 124 . 1 1 11 11 LEU HA H 1 4.170 0.014 . 1 . . . . 11 LEU HA . 15021 1 125 . 1 1 11 11 LEU HB2 H 1 1.962 0.017 . 2 . . . . 11 LEU QB . 15021 1 126 . 1 1 11 11 LEU HB3 H 1 1.962 0.017 . 2 . . . . 11 LEU QB . 15021 1 127 . 1 1 11 11 LEU HG H 1 1.532 0.010 . 1 . . . . 11 LEU HG . 15021 1 128 . 1 1 11 11 LEU HD11 H 1 0.930 0.010 . 2 . . . . 11 LEU QQD . 15021 1 129 . 1 1 11 11 LEU HD12 H 1 0.930 0.010 . 2 . . . . 11 LEU QQD . 15021 1 130 . 1 1 11 11 LEU HD13 H 1 0.930 0.010 . 2 . . . . 11 LEU QQD . 15021 1 131 . 1 1 11 11 LEU HD21 H 1 0.930 0.010 . 2 . . . . 11 LEU QQD . 15021 1 132 . 1 1 11 11 LEU HD22 H 1 0.930 0.010 . 2 . . . . 11 LEU QQD . 15021 1 133 . 1 1 11 11 LEU HD23 H 1 0.930 0.010 . 2 . . . . 11 LEU QQD . 15021 1 134 . 1 1 11 11 LEU CA C 13 58.031 0.107 . 1 . . . . 11 LEU CA . 15021 1 135 . 1 1 11 11 LEU CB C 13 41.608 0.100 . 1 . . . . 11 LEU CB . 15021 1 136 . 1 1 11 11 LEU CG C 13 25.138 0.100 . 1 . . . . 11 LEU CG . 15021 1 137 . 1 1 11 11 LEU N N 15 120.756 0.100 . 1 . . . . 11 LEU N . 15021 1 138 . 1 1 12 12 PHE H H 1 8.812 0.010 . 1 . . . . 12 PHE H . 15021 1 139 . 1 1 12 12 PHE HA H 1 4.431 0.092 . 1 . . . . 12 PHE HA . 15021 1 140 . 1 1 12 12 PHE HB2 H 1 3.312 0.013 . 2 . . . . 12 PHE HB2 . 15021 1 141 . 1 1 12 12 PHE HB3 H 1 3.161 0.010 . 2 . . . . 12 PHE HB3 . 15021 1 142 . 1 1 12 12 PHE HD1 H 1 7.320 0.010 . 3 . . . . 12 PHE QR . 15021 1 143 . 1 1 12 12 PHE HD2 H 1 7.320 0.010 . 3 . . . . 12 PHE QR . 15021 1 144 . 1 1 12 12 PHE C C 13 176.530 0.100 . 1 . . . . 12 PHE C . 15021 1 145 . 1 1 12 12 PHE CA C 13 61.846 0.100 . 1 . . . . 12 PHE CA . 15021 1 146 . 1 1 12 12 PHE CB C 13 38.617 0.100 . 1 . . . . 12 PHE CB . 15021 1 147 . 1 1 12 12 PHE N N 15 118.505 0.100 . 1 . . . . 12 PHE N . 15021 1 148 . 1 1 13 13 GLU H H 1 8.272 0.010 . 1 . . . . 13 GLU H . 15021 1 149 . 1 1 13 13 GLU HA H 1 4.065 0.010 . 1 . . . . 13 GLU HA . 15021 1 150 . 1 1 13 13 GLU HB2 H 1 2.019 0.010 . 2 . . . . 13 GLU QB . 15021 1 151 . 1 1 13 13 GLU HB3 H 1 2.019 0.010 . 2 . . . . 13 GLU QB . 15021 1 152 . 1 1 13 13 GLU HG2 H 1 2.291 0.022 . 2 . . . . 13 GLU QG . 15021 1 153 . 1 1 13 13 GLU HG3 H 1 2.291 0.022 . 2 . . . . 13 GLU QG . 15021 1 154 . 1 1 13 13 GLU C C 13 178.452 0.100 . 1 . . . . 13 GLU C . 15021 1 155 . 1 1 13 13 GLU CA C 13 59.570 0.100 . 1 . . . . 13 GLU CA . 15021 1 156 . 1 1 13 13 GLU CB C 13 28.620 0.100 . 1 . . . . 13 GLU CB . 15021 1 157 . 1 1 13 13 GLU CG C 13 33.144 0.100 . 1 . . . . 13 GLU CG . 15021 1 158 . 1 1 13 13 GLU N N 15 119.766 0.100 . 1 . . . . 13 GLU N . 15021 1 159 . 1 1 14 14 GLU H H 1 8.317 0.010 . 1 . . . . 14 GLU H . 15021 1 160 . 1 1 14 14 GLU HA H 1 4.131 0.059 . 1 . . . . 14 GLU HA . 15021 1 161 . 1 1 14 14 GLU HB2 H 1 2.005 0.200 . 2 . . . . 14 GLU QB . 15021 1 162 . 1 1 14 14 GLU HB3 H 1 2.005 0.200 . 2 . . . . 14 GLU QB . 15021 1 163 . 1 1 14 14 GLU HG2 H 1 2.224 0.010 . 2 . . . . 14 GLU QG . 15021 1 164 . 1 1 14 14 GLU HG3 H 1 2.224 0.010 . 2 . . . . 14 GLU QG . 15021 1 165 . 1 1 14 14 GLU C C 13 178.700 0.100 . 1 . . . . 14 GLU C . 15021 1 166 . 1 1 14 14 GLU CA C 13 58.899 0.100 . 1 . . . . 14 GLU CA . 15021 1 167 . 1 1 14 14 GLU CB C 13 28.692 0.100 . 1 . . . . 14 GLU CB . 15021 1 168 . 1 1 14 14 GLU N N 15 120.361 0.100 . 1 . . . . 14 GLU N . 15021 1 169 . 1 1 15 15 TRP H H 1 8.924 0.010 . 1 . . . . 15 TRP H . 15021 1 170 . 1 1 15 15 TRP HA H 1 4.156 0.042 . 1 . . . . 15 TRP HA . 15021 1 171 . 1 1 15 15 TRP HB2 H 1 3.514 0.031 . 2 . . . . 15 TRP HB2 . 15021 1 172 . 1 1 15 15 TRP HB3 H 1 3.166 0.010 . 2 . . . . 15 TRP HB3 . 15021 1 173 . 1 1 15 15 TRP HE3 H 1 7.142 0.010 . 1 . . . . 15 TRP HE3 . 15021 1 174 . 1 1 15 15 TRP HZ2 H 1 7.123 0.010 . 4 . . . . 15 TRP HZ2 . 15021 1 175 . 1 1 15 15 TRP HZ3 H 1 7.082 0.010 . 4 . . . . 15 TRP HZ3 . 15021 1 176 . 1 1 15 15 TRP HH2 H 1 7.120 0.010 . 4 . . . . 15 TRP HH2 . 15021 1 177 . 1 1 15 15 TRP C C 13 177.925 0.100 . 1 . . . . 15 TRP C . 15021 1 178 . 1 1 15 15 TRP CA C 13 58.770 0.100 . 1 . . . . 15 TRP CA . 15021 1 179 . 1 1 15 15 TRP CB C 13 28.687 0.216 . 1 . . . . 15 TRP CB . 15021 1 180 . 1 1 15 15 TRP N N 15 121.400 0.100 . 1 . . . . 15 TRP N . 15021 1 181 . 1 1 16 16 LYS H H 1 7.957 0.010 . 1 . . . . 16 LYS H . 15021 1 182 . 1 1 16 16 LYS HA H 1 4.256 0.010 . 1 . . . . 16 LYS HA . 15021 1 183 . 1 1 16 16 LYS HB2 H 1 1.961 0.045 . 2 . . . . 16 LYS QB . 15021 1 184 . 1 1 16 16 LYS HB3 H 1 1.961 0.045 . 2 . . . . 16 LYS QB . 15021 1 185 . 1 1 16 16 LYS HD2 H 1 1.746 0.010 . 2 . . . . 16 LYS QD . 15021 1 186 . 1 1 16 16 LYS HD3 H 1 1.746 0.010 . 2 . . . . 16 LYS QD . 15021 1 187 . 1 1 16 16 LYS HE2 H 1 3.049 0.010 . 2 . . . . 16 LYS QE . 15021 1 188 . 1 1 16 16 LYS HE3 H 1 3.049 0.010 . 2 . . . . 16 LYS QE . 15021 1 189 . 1 1 16 16 LYS C C 13 178.414 0.100 . 1 . . . . 16 LYS C . 15021 1 190 . 1 1 16 16 LYS CA C 13 58.293 0.100 . 1 . . . . 16 LYS CA . 15021 1 191 . 1 1 16 16 LYS CB C 13 32.597 0.100 . 1 . . . . 16 LYS CB . 15021 1 192 . 1 1 16 16 LYS CD C 13 29.227 0.100 . 1 . . . . 16 LYS CD . 15021 1 193 . 1 1 16 16 LYS N N 15 118.010 0.100 . 1 . . . . 16 LYS N . 15021 1 194 . 1 1 17 17 LYS H H 1 7.869 0.010 . 1 . . . . 17 LYS H . 15021 1 195 . 1 1 17 17 LYS HA H 1 4.183 0.010 . 1 . . . . 17 LYS HA . 15021 1 196 . 1 1 17 17 LYS HB2 H 1 2.002 0.019 . 2 . . . . 17 LYS QB . 15021 1 197 . 1 1 17 17 LYS HB3 H 1 2.002 0.019 . 2 . . . . 17 LYS QB . 15021 1 198 . 1 1 17 17 LYS HE2 H 1 2.868 0.010 . 2 . . . . 17 LYS QE . 15021 1 199 . 1 1 17 17 LYS HE3 H 1 2.868 0.010 . 2 . . . . 17 LYS QE . 15021 1 200 . 1 1 17 17 LYS C C 13 179.887 0.100 . 1 . . . . 17 LYS C . 15021 1 201 . 1 1 17 17 LYS CA C 13 59.965 0.100 . 1 . . . . 17 LYS CA . 15021 1 202 . 1 1 17 17 LYS CB C 13 32.338 0.129 . 1 . . . . 17 LYS CB . 15021 1 203 . 1 1 17 17 LYS N N 15 119.926 0.100 . 1 . . . . 17 LYS N . 15021 1 204 . 1 1 18 18 LEU H H 1 7.865 0.010 . 1 . . . . 18 LEU H . 15021 1 205 . 1 1 18 18 LEU HA H 1 4.050 0.010 . 1 . . . . 18 LEU HA . 15021 1 206 . 1 1 18 18 LEU HB2 H 1 1.576 0.013 . 2 . . . . 18 LEU QB . 15021 1 207 . 1 1 18 18 LEU HB3 H 1 1.576 0.013 . 2 . . . . 18 LEU QB . 15021 1 208 . 1 1 18 18 LEU HD11 H 1 0.803 0.010 . 2 . . . . 18 LEU QQD . 15021 1 209 . 1 1 18 18 LEU HD12 H 1 0.803 0.010 . 2 . . . . 18 LEU QQD . 15021 1 210 . 1 1 18 18 LEU HD13 H 1 0.803 0.010 . 2 . . . . 18 LEU QQD . 15021 1 211 . 1 1 18 18 LEU HD21 H 1 0.803 0.010 . 2 . . . . 18 LEU QQD . 15021 1 212 . 1 1 18 18 LEU HD22 H 1 0.803 0.010 . 2 . . . . 18 LEU QQD . 15021 1 213 . 1 1 18 18 LEU HD23 H 1 0.803 0.010 . 2 . . . . 18 LEU QQD . 15021 1 214 . 1 1 18 18 LEU CA C 13 57.704 0.100 . 1 . . . . 18 LEU CA . 15021 1 215 . 1 1 18 18 LEU CB C 13 42.016 0.151 . 1 . . . . 18 LEU CB . 15021 1 216 . 1 1 18 18 LEU N N 15 120.057 0.100 . 1 . . . . 18 LEU N . 15021 1 217 . 1 1 19 19 ALA H H 1 8.457 0.010 . 1 . . . . 19 ALA H . 15021 1 218 . 1 1 19 19 ALA HA H 1 3.983 0.022 . 1 . . . . 19 ALA HA . 15021 1 219 . 1 1 19 19 ALA HB1 H 1 1.527 0.026 . 1 . . . . 19 ALA QB . 15021 1 220 . 1 1 19 19 ALA HB2 H 1 1.527 0.026 . 1 . . . . 19 ALA QB . 15021 1 221 . 1 1 19 19 ALA HB3 H 1 1.527 0.026 . 1 . . . . 19 ALA QB . 15021 1 222 . 1 1 19 19 ALA C C 13 179.037 0.100 . 1 . . . . 19 ALA C . 15021 1 223 . 1 1 19 19 ALA CA C 13 55.442 0.100 . 1 . . . . 19 ALA CA . 15021 1 224 . 1 1 19 19 ALA CB C 13 18.359 0.100 . 1 . . . . 19 ALA CB . 15021 1 225 . 1 1 19 19 ALA N N 15 121.187 0.100 . 1 . . . . 19 ALA N . 15021 1 226 . 1 1 20 20 GLU H H 1 8.377 0.010 . 1 . . . . 20 GLU H . 15021 1 227 . 1 1 20 20 GLU HA H 1 4.072 0.112 . 1 . . . . 20 GLU HA . 15021 1 228 . 1 1 20 20 GLU HB2 H 1 2.172 0.016 . 2 . . . . 20 GLU QB . 15021 1 229 . 1 1 20 20 GLU HB3 H 1 2.172 0.016 . 2 . . . . 20 GLU QB . 15021 1 230 . 1 1 20 20 GLU HG2 H 1 2.494 0.010 . 2 . . . . 20 GLU QG . 15021 1 231 . 1 1 20 20 GLU HG3 H 1 2.494 0.010 . 2 . . . . 20 GLU QG . 15021 1 232 . 1 1 20 20 GLU C C 13 179.320 0.100 . 1 . . . . 20 GLU C . 15021 1 233 . 1 1 20 20 GLU CA C 13 59.827 0.100 . 1 . . . . 20 GLU CA . 15021 1 234 . 1 1 20 20 GLU CB C 13 28.632 0.100 . 1 . . . . 20 GLU CB . 15021 1 235 . 1 1 20 20 GLU N N 15 116.558 0.100 . 1 . . . . 20 GLU N . 15021 1 236 . 1 1 21 21 GLU H H 1 8.144 0.010 . 1 . . . . 21 GLU H . 15021 1 237 . 1 1 21 21 GLU HA H 1 4.065 0.172 . 1 . . . . 21 GLU HA . 15021 1 238 . 1 1 21 21 GLU HB2 H 1 2.078 0.041 . 2 . . . . 21 GLU QB . 15021 1 239 . 1 1 21 21 GLU HB3 H 1 2.078 0.041 . 2 . . . . 21 GLU QB . 15021 1 240 . 1 1 21 21 GLU HG2 H 1 2.481 0.010 . 2 . . . . 21 GLU QG . 15021 1 241 . 1 1 21 21 GLU HG3 H 1 2.481 0.010 . 2 . . . . 21 GLU QG . 15021 1 242 . 1 1 21 21 GLU C C 13 178.799 0.100 . 1 . . . . 21 GLU C . 15021 1 243 . 1 1 21 21 GLU CA C 13 58.828 0.256 . 1 . . . . 21 GLU CA . 15021 1 244 . 1 1 21 21 GLU CB C 13 28.617 0.100 . 1 . . . . 21 GLU CB . 15021 1 245 . 1 1 21 21 GLU N N 15 119.950 0.100 . 1 . . . . 21 GLU N . 15021 1 246 . 1 1 22 22 ALA H H 1 8.650 0.010 . 1 . . . . 22 ALA H . 15021 1 247 . 1 1 22 22 ALA HA H 1 3.885 0.067 . 1 . . . . 22 ALA HA . 15021 1 248 . 1 1 22 22 ALA HB1 H 1 1.250 0.156 . 1 . . . . 22 ALA QB . 15021 1 249 . 1 1 22 22 ALA HB2 H 1 1.250 0.156 . 1 . . . . 22 ALA QB . 15021 1 250 . 1 1 22 22 ALA HB3 H 1 1.250 0.156 . 1 . . . . 22 ALA QB . 15021 1 251 . 1 1 22 22 ALA C C 13 178.200 0.100 . 1 . . . . 22 ALA C . 15021 1 252 . 1 1 22 22 ALA CA C 13 55.521 0.310 . 1 . . . . 22 ALA CA . 15021 1 253 . 1 1 22 22 ALA CB C 13 17.568 0.100 . 1 . . . . 22 ALA CB . 15021 1 254 . 1 1 22 22 ALA N N 15 121.913 0.100 . 1 . . . . 22 ALA N . 15021 1 255 . 1 1 23 23 ALA H H 1 8.101 0.010 . 1 . . . . 23 ALA H . 15021 1 256 . 1 1 23 23 ALA HA H 1 4.048 0.053 . 1 . . . . 23 ALA HA . 15021 1 257 . 1 1 23 23 ALA HB1 H 1 1.610 0.021 . 1 . . . . 23 ALA QB . 15021 1 258 . 1 1 23 23 ALA HB2 H 1 1.610 0.021 . 1 . . . . 23 ALA QB . 15021 1 259 . 1 1 23 23 ALA HB3 H 1 1.610 0.021 . 1 . . . . 23 ALA QB . 15021 1 260 . 1 1 23 23 ALA C C 13 179.476 0.100 . 1 . . . . 23 ALA C . 15021 1 261 . 1 1 23 23 ALA CA C 13 55.969 0.124 . 1 . . . . 23 ALA CA . 15021 1 262 . 1 1 23 23 ALA CB C 13 18.064 0.100 . 1 . . . . 23 ALA CB . 15021 1 263 . 1 1 23 23 ALA N N 15 119.810 0.100 . 1 . . . . 23 ALA N . 15021 1 264 . 1 1 24 24 LYS H H 1 7.707 0.010 . 1 . . . . 24 LYS H . 15021 1 265 . 1 1 24 24 LYS HA H 1 4.047 0.030 . 1 . . . . 24 LYS HA . 15021 1 266 . 1 1 24 24 LYS HB2 H 1 1.969 0.010 . 2 . . . . 24 LYS QB . 15021 1 267 . 1 1 24 24 LYS HB3 H 1 1.969 0.010 . 2 . . . . 24 LYS QB . 15021 1 268 . 1 1 24 24 LYS HG2 H 1 1.541 0.010 . 2 . . . . 24 LYS QG . 15021 1 269 . 1 1 24 24 LYS HG3 H 1 1.541 0.010 . 2 . . . . 24 LYS QG . 15021 1 270 . 1 1 24 24 LYS HD2 H 1 1.736 0.010 . 2 . . . . 24 LYS QD . 15021 1 271 . 1 1 24 24 LYS HD3 H 1 1.736 0.010 . 2 . . . . 24 LYS QD . 15021 1 272 . 1 1 24 24 LYS HE2 H 1 3.032 0.010 . 2 . . . . 24 LYS QE . 15021 1 273 . 1 1 24 24 LYS HE3 H 1 3.032 0.010 . 2 . . . . 24 LYS QE . 15021 1 274 . 1 1 24 24 LYS C C 13 179.941 0.100 . 1 . . . . 24 LYS C . 15021 1 275 . 1 1 24 24 LYS CA C 13 59.503 0.100 . 1 . . . . 24 LYS CA . 15021 1 276 . 1 1 24 24 LYS CB C 13 32.454 0.152 . 1 . . . . 24 LYS CB . 15021 1 277 . 1 1 24 24 LYS CG C 13 21.074 0.100 . 1 . . . . 24 LYS CG . 15021 1 278 . 1 1 24 24 LYS CE C 13 38.248 0.100 . 9 . . . . 24 LYS CE . 15021 1 279 . 1 1 24 24 LYS N N 15 116.577 0.100 . 1 . . . . 24 LYS N . 15021 1 280 . 1 1 25 25 LEU H H 1 7.787 0.010 . 1 . . . . 25 LEU H . 15021 1 281 . 1 1 25 25 LEU HA H 1 4.201 0.016 . 1 . . . . 25 LEU HA . 15021 1 282 . 1 1 25 25 LEU HB2 H 1 1.649 0.010 . 2 . . . . 25 LEU QB . 15021 1 283 . 1 1 25 25 LEU HB3 H 1 1.649 0.010 . 2 . . . . 25 LEU QB . 15021 1 284 . 1 1 25 25 LEU HD11 H 1 0.327 0.010 . 2 . . . . 25 LEU QQD . 15021 1 285 . 1 1 25 25 LEU HD12 H 1 0.327 0.010 . 2 . . . . 25 LEU QQD . 15021 1 286 . 1 1 25 25 LEU HD13 H 1 0.327 0.010 . 2 . . . . 25 LEU QQD . 15021 1 287 . 1 1 25 25 LEU HD21 H 1 0.327 0.010 . 2 . . . . 25 LEU QQD . 15021 1 288 . 1 1 25 25 LEU HD22 H 1 0.327 0.010 . 2 . . . . 25 LEU QQD . 15021 1 289 . 1 1 25 25 LEU HD23 H 1 0.327 0.010 . 2 . . . . 25 LEU QQD . 15021 1 290 . 1 1 25 25 LEU C C 13 180.278 0.100 . 1 . . . . 25 LEU C . 15021 1 291 . 1 1 25 25 LEU CA C 13 57.820 0.100 . 1 . . . . 25 LEU CA . 15021 1 292 . 1 1 25 25 LEU CB C 13 42.439 0.143 . 1 . . . . 25 LEU CB . 15021 1 293 . 1 1 25 25 LEU N N 15 119.918 0.100 . 1 . . . . 25 LEU N . 15021 1 294 . 1 1 26 26 LEU H H 1 8.351 0.010 . 1 . . . . 26 LEU H . 15021 1 295 . 1 1 26 26 LEU HA H 1 4.087 0.037 . 1 . . . . 26 LEU HA . 15021 1 296 . 1 1 26 26 LEU HB2 H 1 1.607 0.010 . 2 . . . . 26 LEU QB . 15021 1 297 . 1 1 26 26 LEU HB3 H 1 1.607 0.010 . 2 . . . . 26 LEU QB . 15021 1 298 . 1 1 26 26 LEU HD11 H 1 0.706 0.010 . 2 . . . . 26 LEU QQD . 15021 1 299 . 1 1 26 26 LEU HD12 H 1 0.706 0.010 . 2 . . . . 26 LEU QQD . 15021 1 300 . 1 1 26 26 LEU HD13 H 1 0.706 0.010 . 2 . . . . 26 LEU QQD . 15021 1 301 . 1 1 26 26 LEU HD21 H 1 0.706 0.010 . 2 . . . . 26 LEU QQD . 15021 1 302 . 1 1 26 26 LEU HD22 H 1 0.706 0.010 . 2 . . . . 26 LEU QQD . 15021 1 303 . 1 1 26 26 LEU HD23 H 1 0.706 0.010 . 2 . . . . 26 LEU QQD . 15021 1 304 . 1 1 26 26 LEU C C 13 178.819 0.100 . 1 . . . . 26 LEU C . 15021 1 305 . 1 1 26 26 LEU CA C 13 57.551 0.148 . 1 . . . . 26 LEU CA . 15021 1 306 . 1 1 26 26 LEU CB C 13 42.110 0.426 . 1 . . . . 26 LEU CB . 15021 1 307 . 1 1 26 26 LEU N N 15 119.400 0.100 . 1 . . . . 26 LEU N . 15021 1 308 . 1 1 27 27 GLU H H 1 7.984 0.010 . 1 . . . . 27 GLU H . 15021 1 309 . 1 1 27 27 GLU HA H 1 4.307 0.021 . 1 . . . . 27 GLU HA . 15021 1 310 . 1 1 27 27 GLU HB2 H 1 2.223 0.024 . 2 . . . . 27 GLU QB . 15021 1 311 . 1 1 27 27 GLU HB3 H 1 2.223 0.024 . 2 . . . . 27 GLU QB . 15021 1 312 . 1 1 27 27 GLU HG2 H 1 2.589 0.010 . 2 . . . . 27 GLU QG . 15021 1 313 . 1 1 27 27 GLU HG3 H 1 2.589 0.010 . 2 . . . . 27 GLU QG . 15021 1 314 . 1 1 27 27 GLU C C 13 177.188 0.100 . 1 . . . . 27 GLU C . 15021 1 315 . 1 1 27 27 GLU CA C 13 57.110 0.100 . 1 . . . . 27 GLU CA . 15021 1 316 . 1 1 27 27 GLU CB C 13 28.796 0.134 . 1 . . . . 27 GLU CB . 15021 1 317 . 1 1 27 27 GLU CG C 13 33.613 0.100 . 1 . . . . 27 GLU CG . 15021 1 318 . 1 1 27 27 GLU N N 15 116.598 0.100 . 1 . . . . 27 GLU N . 15021 1 319 . 1 1 28 28 GLY H H 1 7.748 0.010 . 1 . . . . 28 GLY H . 15021 1 320 . 1 1 28 28 GLY HA2 H 1 4.127 0.010 . 2 . . . . 28 GLY QA . 15021 1 321 . 1 1 28 28 GLY HA3 H 1 4.127 0.010 . 2 . . . . 28 GLY QA . 15021 1 322 . 1 1 28 28 GLY C C 13 174.992 0.100 . 1 . . . . 28 GLY C . 15021 1 323 . 1 1 28 28 GLY CA C 13 45.813 0.100 . 1 . . . . 28 GLY CA . 15021 1 324 . 1 1 28 28 GLY N N 15 106.581 0.100 . 1 . . . . 28 GLY N . 15021 1 325 . 1 1 29 29 GLY H H 1 8.163 0.010 . 1 . . . . 29 GLY H . 15021 1 326 . 1 1 29 29 GLY HA2 H 1 4.094 0.010 . 2 . . . . 29 GLY QA . 15021 1 327 . 1 1 29 29 GLY HA3 H 1 4.094 0.010 . 2 . . . . 29 GLY QA . 15021 1 328 . 1 1 29 29 GLY C C 13 175.241 0.100 . 1 . . . . 29 GLY C . 15021 1 329 . 1 1 29 29 GLY CA C 13 45.043 0.179 . 1 . . . . 29 GLY CA . 15021 1 330 . 1 1 29 29 GLY N N 15 108.173 0.100 . 1 . . . . 29 GLY N . 15021 1 331 . 1 1 30 30 GLY H H 1 8.098 0.010 . 1 . . . . 30 GLY H . 15021 1 332 . 1 1 30 30 GLY HA2 H 1 4.093 0.010 . 2 . . . . 30 GLY QA . 15021 1 333 . 1 1 30 30 GLY HA3 H 1 4.093 0.010 . 2 . . . . 30 GLY QA . 15021 1 334 . 1 1 30 30 GLY C C 13 175.087 0.100 . 1 . . . . 30 GLY C . 15021 1 335 . 1 1 30 30 GLY CA C 13 45.768 0.100 . 1 . . . . 30 GLY CA . 15021 1 336 . 1 1 30 30 GLY N N 15 108.253 0.100 . 1 . . . . 30 GLY N . 15021 1 337 . 1 1 31 31 GLY H H 1 8.355 0.010 . 1 . . . . 31 GLY H . 15021 1 338 . 1 1 31 31 GLY HA2 H 1 4.091 0.010 . 2 . . . . 31 GLY QA . 15021 1 339 . 1 1 31 31 GLY HA3 H 1 4.091 0.010 . 2 . . . . 31 GLY QA . 15021 1 340 . 1 1 31 31 GLY CA C 13 45.743 0.100 . 1 . . . . 31 GLY CA . 15021 1 341 . 1 1 31 31 GLY N N 15 108.685 0.100 . 1 . . . . 31 GLY N . 15021 1 342 . 1 1 32 32 GLY H H 1 8.396 0.010 . 1 . . . . 32 GLY H . 15021 1 343 . 1 1 32 32 GLY HA2 H 1 4.094 0.010 . 2 . . . . 32 GLY QA . 15021 1 344 . 1 1 32 32 GLY HA3 H 1 4.094 0.010 . 2 . . . . 32 GLY QA . 15021 1 345 . 1 1 32 32 GLY C C 13 174.937 0.100 . 1 . . . . 32 GLY C . 15021 1 346 . 1 1 32 32 GLY CA C 13 45.700 0.100 . 1 . . . . 32 GLY CA . 15021 1 347 . 1 1 32 32 GLY N N 15 108.531 0.100 . 1 . . . . 32 GLY N . 15021 1 348 . 1 1 33 33 GLY H H 1 8.394 0.010 . 1 . . . . 33 GLY H . 15021 1 349 . 1 1 33 33 GLY HA2 H 1 4.116 0.010 . 2 . . . . 33 GLY QA . 15021 1 350 . 1 1 33 33 GLY HA3 H 1 4.116 0.010 . 2 . . . . 33 GLY QA . 15021 1 351 . 1 1 33 33 GLY C C 13 175.402 0.100 . 1 . . . . 33 GLY C . 15021 1 352 . 1 1 33 33 GLY CA C 13 45.700 0.100 . 1 . . . . 33 GLY CA . 15021 1 353 . 1 1 33 33 GLY N N 15 108.574 0.100 . 1 . . . . 33 GLY N . 15021 1 354 . 1 1 34 34 GLY H H 1 8.571 0.010 . 1 . . . . 34 GLY H . 15021 1 355 . 1 1 34 34 GLY HA2 H 1 4.103 0.010 . 2 . . . . 34 GLY QA . 15021 1 356 . 1 1 34 34 GLY HA3 H 1 4.103 0.010 . 2 . . . . 34 GLY QA . 15021 1 357 . 1 1 34 34 GLY C C 13 175.451 0.100 . 1 . . . . 34 GLY C . 15021 1 358 . 1 1 34 34 GLY CA C 13 46.927 0.161 . 1 . . . . 34 GLY CA . 15021 1 359 . 1 1 34 34 GLY N N 15 109.145 0.100 . 1 . . . . 34 GLY N . 15021 1 360 . 1 1 35 35 GLY H H 1 8.613 0.010 . 1 . . . . 35 GLY H . 15021 1 361 . 1 1 35 35 GLY HA2 H 1 4.103 0.010 . 2 . . . . 35 GLY QA . 15021 1 362 . 1 1 35 35 GLY HA3 H 1 4.103 0.010 . 2 . . . . 35 GLY QA . 15021 1 363 . 1 1 35 35 GLY C C 13 176.132 0.100 . 1 . . . . 35 GLY C . 15021 1 364 . 1 1 35 35 GLY CA C 13 46.927 0.161 . 1 . . . . 35 GLY CA . 15021 1 365 . 1 1 35 35 GLY N N 15 109.213 0.100 . 1 . . . . 35 GLY N . 15021 1 366 . 1 1 36 36 GLU H H 1 8.244 0.010 . 1 . . . . 36 GLU H . 15021 1 367 . 1 1 36 36 GLU HA H 1 4.241 0.019 . 1 . . . . 36 GLU HA . 15021 1 368 . 1 1 36 36 GLU HB2 H 1 2.179 0.014 . 2 . . . . 36 GLU QB . 15021 1 369 . 1 1 36 36 GLU HB3 H 1 2.179 0.014 . 2 . . . . 36 GLU QB . 15021 1 370 . 1 1 36 36 GLU HG2 H 1 2.500 0.010 . 2 . . . . 36 GLU QG . 15021 1 371 . 1 1 36 36 GLU HG3 H 1 2.500 0.010 . 2 . . . . 36 GLU QG . 15021 1 372 . 1 1 36 36 GLU C C 13 177.830 0.100 . 1 . . . . 36 GLU C . 15021 1 373 . 1 1 36 36 GLU CA C 13 58.677 0.183 . 1 . . . . 36 GLU CA . 15021 1 374 . 1 1 36 36 GLU CB C 13 28.400 0.100 . 1 . . . . 36 GLU CB . 15021 1 375 . 1 1 36 36 GLU CG C 13 34.201 0.100 . 1 . . . . 36 GLU CG . 15021 1 376 . 1 1 36 36 GLU N N 15 121.476 0.100 . 1 . . . . 36 GLU N . 15021 1 377 . 1 1 37 37 LEU H H 1 8.094 0.010 . 1 . . . . 37 LEU H . 15021 1 378 . 1 1 37 37 LEU HA H 1 4.151 0.013 . 1 . . . . 37 LEU HA . 15021 1 379 . 1 1 37 37 LEU HB2 H 1 1.771 0.021 . 2 . . . . 37 LEU QB . 15021 1 380 . 1 1 37 37 LEU HB3 H 1 1.771 0.021 . 2 . . . . 37 LEU QB . 15021 1 381 . 1 1 37 37 LEU HD11 H 1 0.919 0.010 . 2 . . . . 37 LEU QQD . 15021 1 382 . 1 1 37 37 LEU HD12 H 1 0.919 0.010 . 2 . . . . 37 LEU QQD . 15021 1 383 . 1 1 37 37 LEU HD13 H 1 0.919 0.010 . 2 . . . . 37 LEU QQD . 15021 1 384 . 1 1 37 37 LEU HD21 H 1 0.919 0.010 . 2 . . . . 37 LEU QQD . 15021 1 385 . 1 1 37 37 LEU HD22 H 1 0.919 0.010 . 2 . . . . 37 LEU QQD . 15021 1 386 . 1 1 37 37 LEU HD23 H 1 0.919 0.010 . 2 . . . . 37 LEU QQD . 15021 1 387 . 1 1 37 37 LEU C C 13 178.996 0.100 . 1 . . . . 37 LEU C . 15021 1 388 . 1 1 37 37 LEU CA C 13 58.427 0.100 . 1 . . . . 37 LEU CA . 15021 1 389 . 1 1 37 37 LEU CB C 13 42.022 0.340 . 1 . . . . 37 LEU CB . 15021 1 390 . 1 1 37 37 LEU CD1 C 13 21.071 0.100 . 2 . . . . 37 LEU CD1 . 15021 1 391 . 1 1 37 37 LEU N N 15 119.885 0.100 . 1 . . . . 37 LEU N . 15021 1 392 . 1 1 38 38 MET H H 1 8.295 0.010 . 1 . . . . 38 MET H . 15021 1 393 . 1 1 38 38 MET HA H 1 4.122 0.037 . 1 . . . . 38 MET HA . 15021 1 394 . 1 1 38 38 MET HB2 H 1 1.991 0.010 . 2 . . . . 38 MET QB . 15021 1 395 . 1 1 38 38 MET HB3 H 1 1.991 0.010 . 2 . . . . 38 MET QB . 15021 1 396 . 1 1 38 38 MET HG2 H 1 2.667 0.010 . 2 . . . . 38 MET QG . 15021 1 397 . 1 1 38 38 MET HG3 H 1 2.667 0.010 . 2 . . . . 38 MET QG . 15021 1 398 . 1 1 38 38 MET HE1 H 1 2.171 0.010 . 1 . . . . 38 MET QE . 15021 1 399 . 1 1 38 38 MET HE2 H 1 2.171 0.010 . 1 . . . . 38 MET QE . 15021 1 400 . 1 1 38 38 MET HE3 H 1 2.171 0.010 . 1 . . . . 38 MET QE . 15021 1 401 . 1 1 38 38 MET C C 13 178.187 0.100 . 1 . . . . 38 MET C . 15021 1 402 . 1 1 38 38 MET CA C 13 59.645 0.100 . 1 . . . . 38 MET CA . 15021 1 403 . 1 1 38 38 MET CB C 13 32.650 0.100 . 1 . . . . 38 MET CB . 15021 1 404 . 1 1 38 38 MET CE C 13 13.018 0.100 . 1 . . . . 38 MET CE . 15021 1 405 . 1 1 38 38 MET N N 15 118.587 0.100 . 1 . . . . 38 MET N . 15021 1 406 . 1 1 39 39 LYS H H 1 7.827 0.010 . 1 . . . . 39 LYS H . 15021 1 407 . 1 1 39 39 LYS HA H 1 4.073 0.010 . 1 . . . . 39 LYS HA . 15021 1 408 . 1 1 39 39 LYS HB2 H 1 1.727 0.010 . 2 . . . . 39 LYS QB . 15021 1 409 . 1 1 39 39 LYS HB3 H 1 1.727 0.010 . 2 . . . . 39 LYS QB . 15021 1 410 . 1 1 39 39 LYS HG2 H 1 1.477 0.010 . 2 . . . . 39 LYS QG . 15021 1 411 . 1 1 39 39 LYS HG3 H 1 1.477 0.010 . 2 . . . . 39 LYS QG . 15021 1 412 . 1 1 39 39 LYS HD2 H 1 1.738 0.013 . 2 . . . . 39 LYS QD . 15021 1 413 . 1 1 39 39 LYS HD3 H 1 1.738 0.013 . 2 . . . . 39 LYS QD . 15021 1 414 . 1 1 39 39 LYS HE2 H 1 3.043 0.010 . 2 . . . . 39 LYS QE . 15021 1 415 . 1 1 39 39 LYS HE3 H 1 3.043 0.010 . 2 . . . . 39 LYS QE . 15021 1 416 . 1 1 39 39 LYS CA C 13 59.910 0.100 . 1 . . . . 39 LYS CA . 15021 1 417 . 1 1 39 39 LYS CB C 13 32.820 0.247 . 1 . . . . 39 LYS CB . 15021 1 418 . 1 1 39 39 LYS CG C 13 20.793 0.100 . 1 . . . . 39 LYS CG . 15021 1 419 . 1 1 39 39 LYS CD C 13 31.210 0.100 . 1 . . . . 39 LYS CD . 15021 1 420 . 1 1 39 39 LYS CE C 13 42.242 0.100 . 1 . . . . 39 LYS CE . 15021 1 421 . 1 1 39 39 LYS N N 15 119.400 0.100 . 1 . . . . 39 LYS N . 15021 1 422 . 1 1 40 40 LEU H H 1 8.144 0.010 . 1 . . . . 40 LEU H . 15021 1 423 . 1 1 40 40 LEU HA H 1 4.226 0.014 . 1 . . . . 40 LEU HA . 15021 1 424 . 1 1 40 40 LEU HB2 H 1 1.695 0.032 . 2 . . . . 40 LEU QB . 15021 1 425 . 1 1 40 40 LEU HB3 H 1 1.695 0.032 . 2 . . . . 40 LEU QB . 15021 1 426 . 1 1 40 40 LEU HD11 H 1 0.922 0.010 . 2 . . . . 40 LEU QQD . 15021 1 427 . 1 1 40 40 LEU HD12 H 1 0.922 0.010 . 2 . . . . 40 LEU QQD . 15021 1 428 . 1 1 40 40 LEU HD13 H 1 0.922 0.010 . 2 . . . . 40 LEU QQD . 15021 1 429 . 1 1 40 40 LEU HD21 H 1 0.922 0.010 . 2 . . . . 40 LEU QQD . 15021 1 430 . 1 1 40 40 LEU HD22 H 1 0.922 0.010 . 2 . . . . 40 LEU QQD . 15021 1 431 . 1 1 40 40 LEU HD23 H 1 0.922 0.010 . 2 . . . . 40 LEU QQD . 15021 1 432 . 1 1 40 40 LEU C C 13 180.100 0.100 . 1 . . . . 40 LEU C . 15021 1 433 . 1 1 40 40 LEU CA C 13 57.717 0.100 . 1 . . . . 40 LEU CA . 15021 1 434 . 1 1 40 40 LEU CB C 13 42.334 0.274 . 1 . . . . 40 LEU CB . 15021 1 435 . 1 1 40 40 LEU N N 15 119.996 0.100 . 1 . . . . 40 LEU N . 15021 1 436 . 1 1 41 41 CYS H H 1 8.490 0.010 . 1 . . . . 41 CYS H . 15021 1 437 . 1 1 41 41 CYS HA H 1 4.013 0.027 . 1 . . . . 41 CYS HA . 15021 1 438 . 1 1 41 41 CYS HB2 H 1 3.226 0.010 . 2 . . . . 41 CYS HB2 . 15021 1 439 . 1 1 41 41 CYS HB3 H 1 2.800 0.010 . 2 . . . . 41 CYS HB3 . 15021 1 440 . 1 1 41 41 CYS C C 13 178.200 0.100 . 1 . . . . 41 CYS C . 15021 1 441 . 1 1 41 41 CYS CA C 13 65.200 0.100 . 1 . . . . 41 CYS CA . 15021 1 442 . 1 1 41 41 CYS CB C 13 27.050 0.100 . 1 . . . . 41 CYS CB . 15021 1 443 . 1 1 41 41 CYS N N 15 117.460 0.100 . 1 . . . . 41 CYS N . 15021 1 444 . 1 1 42 42 GLU H H 1 8.152 0.010 . 1 . . . . 42 GLU H . 15021 1 445 . 1 1 42 42 GLU HA H 1 4.111 0.011 . 1 . . . . 42 GLU HA . 15021 1 446 . 1 1 42 42 GLU HB2 H 1 2.167 0.087 . 2 . . . . 42 GLU QB . 15021 1 447 . 1 1 42 42 GLU HB3 H 1 2.167 0.087 . 2 . . . . 42 GLU QB . 15021 1 448 . 1 1 42 42 GLU HG2 H 1 2.300 0.010 . 2 . . . . 42 GLU QG . 15021 1 449 . 1 1 42 42 GLU HG3 H 1 2.300 0.010 . 2 . . . . 42 GLU QG . 15021 1 450 . 1 1 42 42 GLU C C 13 177.888 0.100 . 1 . . . . 42 GLU C . 15021 1 451 . 1 1 42 42 GLU CA C 13 58.620 0.100 . 1 . . . . 42 GLU CA . 15021 1 452 . 1 1 42 42 GLU CB C 13 28.460 0.100 . 1 . . . . 42 GLU CB . 15021 1 453 . 1 1 42 42 GLU N N 15 119.950 0.144 . 1 . . . . 42 GLU N . 15021 1 454 . 1 1 43 43 GLU H H 1 8.440 0.010 . 1 . . . . 43 GLU H . 15021 1 455 . 1 1 43 43 GLU HA H 1 4.095 0.015 . 1 . . . . 43 GLU HA . 15021 1 456 . 1 1 43 43 GLU HB2 H 1 1.577 0.036 . 2 . . . . 43 GLU QB . 15021 1 457 . 1 1 43 43 GLU HB3 H 1 1.577 0.036 . 2 . . . . 43 GLU QB . 15021 1 458 . 1 1 43 43 GLU HG2 H 1 2.303 0.010 . 2 . . . . 43 GLU QG . 15021 1 459 . 1 1 43 43 GLU HG3 H 1 2.303 0.010 . 2 . . . . 43 GLU QG . 15021 1 460 . 1 1 43 43 GLU CA C 13 59.047 0.100 . 1 . . . . 43 GLU CA . 15021 1 461 . 1 1 43 43 GLU CB C 13 28.460 0.100 . 1 . . . . 43 GLU CB . 15021 1 462 . 1 1 43 43 GLU N N 15 120.900 0.100 . 1 . . . . 43 GLU N . 15021 1 463 . 1 1 44 44 ALA H H 1 8.449 0.010 . 1 . . . . 44 ALA H . 15021 1 464 . 1 1 44 44 ALA HA H 1 4.187 0.011 . 1 . . . . 44 ALA HA . 15021 1 465 . 1 1 44 44 ALA HB1 H 1 1.577 0.010 . 1 . . . . 44 ALA QB . 15021 1 466 . 1 1 44 44 ALA HB2 H 1 1.577 0.010 . 1 . . . . 44 ALA QB . 15021 1 467 . 1 1 44 44 ALA HB3 H 1 1.577 0.010 . 1 . . . . 44 ALA QB . 15021 1 468 . 1 1 44 44 ALA C C 13 178.200 0.100 . 1 . . . . 44 ALA C . 15021 1 469 . 1 1 44 44 ALA CA C 13 55.603 0.100 . 1 . . . . 44 ALA CA . 15021 1 470 . 1 1 44 44 ALA CB C 13 17.927 0.100 . 1 . . . . 44 ALA CB . 15021 1 471 . 1 1 44 44 ALA N N 15 121.058 0.100 . 1 . . . . 44 ALA N . 15021 1 472 . 1 1 45 45 ALA H H 1 8.104 0.010 . 1 . . . . 45 ALA H . 15021 1 473 . 1 1 45 45 ALA HA H 1 4.107 0.036 . 1 . . . . 45 ALA HA . 15021 1 474 . 1 1 45 45 ALA HB1 H 1 1.498 0.025 . 1 . . . . 45 ALA QB . 15021 1 475 . 1 1 45 45 ALA HB2 H 1 1.498 0.025 . 1 . . . . 45 ALA QB . 15021 1 476 . 1 1 45 45 ALA HB3 H 1 1.498 0.025 . 1 . . . . 45 ALA QB . 15021 1 477 . 1 1 45 45 ALA C C 13 178.700 0.100 . 1 . . . . 45 ALA C . 15021 1 478 . 1 1 45 45 ALA CA C 13 55.826 0.100 . 1 . . . . 45 ALA CA . 15021 1 479 . 1 1 45 45 ALA CB C 13 18.290 0.100 . 1 . . . . 45 ALA CB . 15021 1 480 . 1 1 45 45 ALA N N 15 119.820 0.151 . 1 . . . . 45 ALA N . 15021 1 481 . 1 1 46 46 LYS H H 1 7.780 0.010 . 1 . . . . 46 LYS H . 15021 1 482 . 1 1 46 46 LYS HA H 1 4.322 0.014 . 1 . . . . 46 LYS HA . 15021 1 483 . 1 1 46 46 LYS HB2 H 1 1.829 0.067 . 2 . . . . 46 LYS QB . 15021 1 484 . 1 1 46 46 LYS HB3 H 1 1.829 0.067 . 2 . . . . 46 LYS QB . 15021 1 485 . 1 1 46 46 LYS HG2 H 1 1.421 0.010 . 2 . . . . 46 LYS QG . 15021 1 486 . 1 1 46 46 LYS HG3 H 1 1.421 0.010 . 2 . . . . 46 LYS QG . 15021 1 487 . 1 1 46 46 LYS HD2 H 1 1.732 0.010 . 2 . . . . 46 LYS QD . 15021 1 488 . 1 1 46 46 LYS HD3 H 1 1.732 0.010 . 2 . . . . 46 LYS QD . 15021 1 489 . 1 1 46 46 LYS HE2 H 1 3.014 0.010 . 2 . . . . 46 LYS QE . 15021 1 490 . 1 1 46 46 LYS HE3 H 1 3.014 0.010 . 2 . . . . 46 LYS QE . 15021 1 491 . 1 1 46 46 LYS C C 13 177.600 0.100 . 1 . . . . 46 LYS C . 15021 1 492 . 1 1 46 46 LYS CA C 13 55.500 0.167 . 1 . . . . 46 LYS CA . 15021 1 493 . 1 1 46 46 LYS CB C 13 32.807 0.100 . 1 . . . . 46 LYS CB . 15021 1 494 . 1 1 46 46 LYS N N 15 118.770 0.100 . 1 . . . . 46 LYS N . 15021 1 495 . 1 1 47 47 LYS H H 1 8.161 0.010 . 1 . . . . 47 LYS H . 15021 1 496 . 1 1 47 47 LYS HA H 1 4.342 0.024 . 1 . . . . 47 LYS HA . 15021 1 497 . 1 1 47 47 LYS HB2 H 1 1.907 0.011 . 2 . . . . 47 LYS QB . 15021 1 498 . 1 1 47 47 LYS HB3 H 1 1.907 0.011 . 2 . . . . 47 LYS QB . 15021 1 499 . 1 1 47 47 LYS HG2 H 1 1.465 0.010 . 2 . . . . 47 LYS QG . 15021 1 500 . 1 1 47 47 LYS HG3 H 1 1.465 0.010 . 2 . . . . 47 LYS QG . 15021 1 501 . 1 1 47 47 LYS HD2 H 1 1.610 0.010 . 2 . . . . 47 LYS QD . 15021 1 502 . 1 1 47 47 LYS HD3 H 1 1.610 0.010 . 2 . . . . 47 LYS QD . 15021 1 503 . 1 1 47 47 LYS HE2 H 1 3.028 0.010 . 2 . . . . 47 LYS QE . 15021 1 504 . 1 1 47 47 LYS HE3 H 1 3.028 0.010 . 2 . . . . 47 LYS QE . 15021 1 505 . 1 1 47 47 LYS C C 13 178.700 0.100 . 1 . . . . 47 LYS C . 15021 1 506 . 1 1 47 47 LYS CA C 13 59.834 0.100 . 1 . . . . 47 LYS CA . 15021 1 507 . 1 1 47 47 LYS CB C 13 32.682 0.100 . 1 . . . . 47 LYS CB . 15021 1 508 . 1 1 47 47 LYS CE C 13 38.208 0.100 . 9 . . . . 47 LYS CE . 15021 1 509 . 1 1 47 47 LYS N N 15 119.397 0.100 . 1 . . . . 47 LYS N . 15021 1 510 . 1 1 48 48 ALA H H 1 8.215 0.010 . 1 . . . . 48 ALA H . 15021 1 511 . 1 1 48 48 ALA HA H 1 3.901 0.020 . 1 . . . . 48 ALA HA . 15021 1 512 . 1 1 48 48 ALA HB1 H 1 1.433 0.020 . 1 . . . . 48 ALA QB . 15021 1 513 . 1 1 48 48 ALA HB2 H 1 1.433 0.020 . 1 . . . . 48 ALA QB . 15021 1 514 . 1 1 48 48 ALA HB3 H 1 1.433 0.020 . 1 . . . . 48 ALA QB . 15021 1 515 . 1 1 48 48 ALA C C 13 178.734 0.100 . 1 . . . . 48 ALA C . 15021 1 516 . 1 1 48 48 ALA CA C 13 55.702 0.214 . 1 . . . . 48 ALA CA . 15021 1 517 . 1 1 48 48 ALA CB C 13 17.823 0.193 . 1 . . . . 48 ALA CB . 15021 1 518 . 1 1 48 48 ALA N N 15 118.901 0.121 . 1 . . . . 48 ALA N . 15021 1 519 . 1 1 49 49 GLU H H 1 8.212 0.015 . 1 . . . . 49 GLU H . 15021 1 520 . 1 1 49 49 GLU HA H 1 4.173 0.012 . 1 . . . . 49 GLU HA . 15021 1 521 . 1 1 49 49 GLU HB2 H 1 2.227 0.030 . 2 . . . . 49 GLU QB . 15021 1 522 . 1 1 49 49 GLU HB3 H 1 2.227 0.030 . 2 . . . . 49 GLU QB . 15021 1 523 . 1 1 49 49 GLU HG2 H 1 2.668 0.010 . 2 . . . . 49 GLU QG . 15021 1 524 . 1 1 49 49 GLU HG3 H 1 2.668 0.010 . 2 . . . . 49 GLU QG . 15021 1 525 . 1 1 49 49 GLU C C 13 178.406 0.100 . 1 . . . . 49 GLU C . 15021 1 526 . 1 1 49 49 GLU CA C 13 58.641 0.100 . 1 . . . . 49 GLU CA . 15021 1 527 . 1 1 49 49 GLU CB C 13 28.981 0.100 . 1 . . . . 49 GLU CB . 15021 1 528 . 1 1 49 49 GLU CG C 13 33.236 0.100 . 1 . . . . 49 GLU CG . 15021 1 529 . 1 1 49 49 GLU N N 15 118.810 0.100 . 1 . . . . 49 GLU N . 15021 1 530 . 1 1 50 50 GLU H H 1 7.939 0.010 . 1 . . . . 50 GLU H . 15021 1 531 . 1 1 50 50 GLU HA H 1 4.070 0.010 . 1 . . . . 50 GLU HA . 15021 1 532 . 1 1 50 50 GLU HB2 H 1 2.141 0.019 . 2 . . . . 50 GLU QB . 15021 1 533 . 1 1 50 50 GLU HB3 H 1 2.141 0.019 . 2 . . . . 50 GLU QB . 15021 1 534 . 1 1 50 50 GLU HG2 H 1 2.400 0.081 . 2 . . . . 50 GLU QG . 15021 1 535 . 1 1 50 50 GLU HG3 H 1 2.400 0.081 . 2 . . . . 50 GLU QG . 15021 1 536 . 1 1 50 50 GLU CA C 13 58.689 0.100 . 1 . . . . 50 GLU CA . 15021 1 537 . 1 1 50 50 GLU CB C 13 28.376 0.100 . 1 . . . . 50 GLU CB . 15021 1 538 . 1 1 50 50 GLU CG C 13 32.761 0.100 . 1 . . . . 50 GLU CG . 15021 1 539 . 1 1 50 50 GLU N N 15 118.769 0.100 . 1 . . . . 50 GLU N . 15021 1 540 . 1 1 51 51 LEU H H 1 8.145 0.010 . 1 . . . . 51 LEU H . 15021 1 541 . 1 1 51 51 LEU HA H 1 4.174 0.010 . 1 . . . . 51 LEU HA . 15021 1 542 . 1 1 51 51 LEU HB2 H 1 1.789 0.091 . 2 . . . . 51 LEU QB . 15021 1 543 . 1 1 51 51 LEU HB3 H 1 1.789 0.091 . 2 . . . . 51 LEU QB . 15021 1 544 . 1 1 51 51 LEU HD11 H 1 0.797 0.010 . 2 . . . . 51 LEU QQD . 15021 1 545 . 1 1 51 51 LEU HD12 H 1 0.797 0.010 . 2 . . . . 51 LEU QQD . 15021 1 546 . 1 1 51 51 LEU HD13 H 1 0.797 0.010 . 2 . . . . 51 LEU QQD . 15021 1 547 . 1 1 51 51 LEU HD21 H 1 0.797 0.010 . 2 . . . . 51 LEU QQD . 15021 1 548 . 1 1 51 51 LEU HD22 H 1 0.797 0.010 . 2 . . . . 51 LEU QQD . 15021 1 549 . 1 1 51 51 LEU HD23 H 1 0.797 0.010 . 2 . . . . 51 LEU QQD . 15021 1 550 . 1 1 51 51 LEU C C 13 177.072 0.100 . 1 . . . . 51 LEU C . 15021 1 551 . 1 1 51 51 LEU CA C 13 58.107 0.100 . 1 . . . . 51 LEU CA . 15021 1 552 . 1 1 51 51 LEU CB C 13 42.299 0.100 . 1 . . . . 51 LEU CB . 15021 1 553 . 1 1 51 51 LEU N N 15 119.881 0.100 . 1 . . . . 51 LEU N . 15021 1 554 . 1 1 52 52 PHE H H 1 8.063 0.010 . 1 . . . . 52 PHE H . 15021 1 555 . 1 1 52 52 PHE HA H 1 4.330 0.010 . 1 . . . . 52 PHE HA . 15021 1 556 . 1 1 52 52 PHE HB2 H 1 3.265 0.010 . 2 . . . . 52 PHE HB2 . 15021 1 557 . 1 1 52 52 PHE HB3 H 1 3.246 0.010 . 2 . . . . 52 PHE HB3 . 15021 1 558 . 1 1 52 52 PHE C C 13 178.950 0.100 . 1 . . . . 52 PHE C . 15021 1 559 . 1 1 52 52 PHE CA C 13 61.568 0.100 . 1 . . . . 52 PHE CA . 15021 1 560 . 1 1 52 52 PHE CB C 13 38.945 0.100 . 1 . . . . 52 PHE CB . 15021 1 561 . 1 1 52 52 PHE N N 15 120.572 0.100 . 1 . . . . 52 PHE N . 15021 1 562 . 1 1 53 53 LYS H H 1 8.091 0.010 . 1 . . . . 53 LYS H . 15021 1 563 . 1 1 53 53 LYS HA H 1 4.177 0.090 . 1 . . . . 53 LYS HA . 15021 1 564 . 1 1 53 53 LYS HB2 H 1 1.743 0.010 . 2 . . . . 53 LYS QB . 15021 1 565 . 1 1 53 53 LYS HB3 H 1 1.743 0.010 . 2 . . . . 53 LYS QB . 15021 1 566 . 1 1 53 53 LYS HG2 H 1 1.483 0.010 . 2 . . . . 53 LYS QG . 15021 1 567 . 1 1 53 53 LYS HG3 H 1 1.483 0.010 . 2 . . . . 53 LYS QG . 15021 1 568 . 1 1 53 53 LYS HD2 H 1 1.738 0.010 . 2 . . . . 53 LYS QD . 15021 1 569 . 1 1 53 53 LYS HD3 H 1 1.738 0.010 . 2 . . . . 53 LYS QD . 15021 1 570 . 1 1 53 53 LYS HE2 H 1 3.043 0.010 . 2 . . . . 53 LYS QE . 15021 1 571 . 1 1 53 53 LYS HE3 H 1 3.043 0.010 . 2 . . . . 53 LYS QE . 15021 1 572 . 1 1 53 53 LYS C C 13 178.240 0.100 . 1 . . . . 53 LYS C . 15021 1 573 . 1 1 53 53 LYS CA C 13 58.064 0.100 . 1 . . . . 53 LYS CA . 15021 1 574 . 1 1 53 53 LYS CB C 13 35.690 0.127 . 1 . . . . 53 LYS CB . 15021 1 575 . 1 1 53 53 LYS CG C 13 20.793 0.100 . 1 . . . . 53 LYS CG . 15021 1 576 . 1 1 53 53 LYS CE C 13 42.242 0.100 . 1 . . . . 53 LYS CE . 15021 1 577 . 1 1 53 53 LYS N N 15 120.541 0.100 . 1 . . . . 53 LYS N . 15021 1 578 . 1 1 54 54 LEU H H 1 7.965 0.010 . 1 . . . . 54 LEU H . 15021 1 579 . 1 1 54 54 LEU HA H 1 4.178 0.021 . 1 . . . . 54 LEU HA . 15021 1 580 . 1 1 54 54 LEU HB2 H 1 1.666 0.056 . 2 . . . . 54 LEU QB . 15021 1 581 . 1 1 54 54 LEU HB3 H 1 1.666 0.056 . 2 . . . . 54 LEU QB . 15021 1 582 . 1 1 54 54 LEU HD11 H 1 0.551 0.010 . 2 . . . . 54 LEU QQD . 15021 1 583 . 1 1 54 54 LEU HD12 H 1 0.551 0.010 . 2 . . . . 54 LEU QQD . 15021 1 584 . 1 1 54 54 LEU HD13 H 1 0.551 0.010 . 2 . . . . 54 LEU QQD . 15021 1 585 . 1 1 54 54 LEU HD21 H 1 0.551 0.010 . 2 . . . . 54 LEU QQD . 15021 1 586 . 1 1 54 54 LEU HD22 H 1 0.551 0.010 . 2 . . . . 54 LEU QQD . 15021 1 587 . 1 1 54 54 LEU HD23 H 1 0.551 0.010 . 2 . . . . 54 LEU QQD . 15021 1 588 . 1 1 54 54 LEU C C 13 179.441 0.100 . 1 . . . . 54 LEU C . 15021 1 589 . 1 1 54 54 LEU CA C 13 58.160 0.100 . 1 . . . . 54 LEU CA . 15021 1 590 . 1 1 54 54 LEU CB C 13 42.318 0.100 . 1 . . . . 54 LEU CB . 15021 1 591 . 1 1 54 54 LEU N N 15 120.690 0.100 . 1 . . . . 54 LEU N . 15021 1 592 . 1 1 55 55 ALA H H 1 8.456 0.010 . 1 . . . . 55 ALA H . 15021 1 593 . 1 1 55 55 ALA HA H 1 3.965 0.010 . 1 . . . . 55 ALA HA . 15021 1 594 . 1 1 55 55 ALA HB1 H 1 1.492 0.010 . 1 . . . . 55 ALA QB . 15021 1 595 . 1 1 55 55 ALA HB2 H 1 1.492 0.010 . 1 . . . . 55 ALA QB . 15021 1 596 . 1 1 55 55 ALA HB3 H 1 1.492 0.010 . 1 . . . . 55 ALA QB . 15021 1 597 . 1 1 55 55 ALA C C 13 179.123 0.100 . 1 . . . . 55 ALA C . 15021 1 598 . 1 1 55 55 ALA CA C 13 55.646 0.110 . 1 . . . . 55 ALA CA . 15021 1 599 . 1 1 55 55 ALA CB C 13 18.390 0.100 . 1 . . . . 55 ALA CB . 15021 1 600 . 1 1 55 55 ALA N N 15 121.223 0.100 . 1 . . . . 55 ALA N . 15021 1 601 . 1 1 56 56 GLU H H 1 8.379 0.010 . 1 . . . . 56 GLU H . 15021 1 602 . 1 1 56 56 GLU HA H 1 4.061 0.010 . 1 . . . . 56 GLU HA . 15021 1 603 . 1 1 56 56 GLU HB2 H 1 2.184 0.010 . 2 . . . . 56 GLU QB . 15021 1 604 . 1 1 56 56 GLU HB3 H 1 2.184 0.010 . 2 . . . . 56 GLU QB . 15021 1 605 . 1 1 56 56 GLU HG2 H 1 2.395 0.010 . 2 . . . . 56 GLU QG . 15021 1 606 . 1 1 56 56 GLU HG3 H 1 2.395 0.010 . 2 . . . . 56 GLU QG . 15021 1 607 . 1 1 56 56 GLU C C 13 178.452 0.100 . 1 . . . . 56 GLU C . 15021 1 608 . 1 1 56 56 GLU CA C 13 59.480 0.167 . 1 . . . . 56 GLU CA . 15021 1 609 . 1 1 56 56 GLU CB C 13 28.734 0.111 . 1 . . . . 56 GLU CB . 15021 1 610 . 1 1 56 56 GLU N N 15 116.593 0.100 . 1 . . . . 56 GLU N . 15021 1 611 . 1 1 57 57 GLU H H 1 7.927 0.010 . 1 . . . . 57 GLU H . 15021 1 612 . 1 1 57 57 GLU HA H 1 4.033 0.077 . 1 . . . . 57 GLU HA . 15021 1 613 . 1 1 57 57 GLU HB2 H 1 2.305 0.010 . 2 . . . . 57 GLU QB . 15021 1 614 . 1 1 57 57 GLU HB3 H 1 2.305 0.010 . 2 . . . . 57 GLU QB . 15021 1 615 . 1 1 57 57 GLU HG2 H 1 2.294 0.010 . 2 . . . . 57 GLU QG . 15021 1 616 . 1 1 57 57 GLU HG3 H 1 2.294 0.010 . 2 . . . . 57 GLU QG . 15021 1 617 . 1 1 57 57 GLU C C 13 178.895 0.100 . 1 . . . . 57 GLU C . 15021 1 618 . 1 1 57 57 GLU CA C 13 58.862 0.100 . 1 . . . . 57 GLU CA . 15021 1 619 . 1 1 57 57 GLU CB C 13 28.621 0.205 . 1 . . . . 57 GLU CB . 15021 1 620 . 1 1 57 57 GLU N N 15 117.483 0.100 . 1 . . . . 57 GLU N . 15021 1 621 . 1 1 58 58 ARG H H 1 7.960 0.010 . 1 . . . . 58 ARG H . 15021 1 622 . 1 1 58 58 ARG HA H 1 4.184 0.176 . 1 . . . . 58 ARG HA . 15021 1 623 . 1 1 58 58 ARG HB2 H 1 1.954 0.010 . 2 . . . . 58 ARG HB2 . 15021 1 624 . 1 1 58 58 ARG HB3 H 1 1.726 0.010 . 2 . . . . 58 ARG HB3 . 15021 1 625 . 1 1 58 58 ARG HG2 H 1 1.724 0.024 . 2 . . . . 58 ARG QG . 15021 1 626 . 1 1 58 58 ARG HG3 H 1 1.724 0.024 . 2 . . . . 58 ARG QG . 15021 1 627 . 1 1 58 58 ARG HD2 H 1 3.302 0.012 . 2 . . . . 58 ARG QD . 15021 1 628 . 1 1 58 58 ARG HD3 H 1 3.302 0.012 . 2 . . . . 58 ARG QD . 15021 1 629 . 1 1 58 58 ARG C C 13 177.091 0.100 . 1 . . . . 58 ARG C . 15021 1 630 . 1 1 58 58 ARG CA C 13 57.594 0.118 . 1 . . . . 58 ARG CA . 15021 1 631 . 1 1 58 58 ARG CB C 13 29.583 0.479 . 1 . . . . 58 ARG CB . 15021 1 632 . 1 1 58 58 ARG CG C 13 28.031 0.100 . 1 . . . . 58 ARG CG . 15021 1 633 . 1 1 58 58 ARG CD C 13 43.640 0.100 . 1 . . . . 58 ARG CD . 15021 1 634 . 1 1 58 58 ARG N N 15 118.019 0.100 . 1 . . . . 58 ARG N . 15021 1 635 . 1 1 59 59 LEU H H 1 8.298 0.010 . 1 . . . . 59 LEU H . 15021 1 636 . 1 1 59 59 LEU HA H 1 4.391 0.010 . 1 . . . . 59 LEU HA . 15021 1 637 . 1 1 59 59 LEU HB2 H 1 1.636 0.010 . 2 . . . . 59 LEU QB . 15021 1 638 . 1 1 59 59 LEU HB3 H 1 1.636 0.010 . 2 . . . . 59 LEU QB . 15021 1 639 . 1 1 59 59 LEU HD11 H 1 0.925 0.010 . 2 . . . . 59 LEU QQD . 15021 1 640 . 1 1 59 59 LEU HD12 H 1 0.925 0.010 . 2 . . . . 59 LEU QQD . 15021 1 641 . 1 1 59 59 LEU HD13 H 1 0.925 0.010 . 2 . . . . 59 LEU QQD . 15021 1 642 . 1 1 59 59 LEU HD21 H 1 0.925 0.010 . 2 . . . . 59 LEU QQD . 15021 1 643 . 1 1 59 59 LEU HD22 H 1 0.925 0.010 . 2 . . . . 59 LEU QQD . 15021 1 644 . 1 1 59 59 LEU HD23 H 1 0.925 0.010 . 2 . . . . 59 LEU QQD . 15021 1 645 . 1 1 59 59 LEU C C 13 178.300 0.100 . 1 . . . . 59 LEU C . 15021 1 646 . 1 1 59 59 LEU CA C 13 57.007 0.100 . 1 . . . . 59 LEU CA . 15021 1 647 . 1 1 59 59 LEU CB C 13 42.553 0.100 . 1 . . . . 59 LEU CB . 15021 1 648 . 1 1 59 59 LEU N N 15 123.186 0.102 . 1 . . . . 59 LEU N . 15021 1 649 . 1 1 60 60 LYS H H 1 7.668 0.010 . 1 . . . . 60 LYS H . 15021 1 650 . 1 1 60 60 LYS HA H 1 4.251 0.010 . 1 . . . . 60 LYS HA . 15021 1 651 . 1 1 60 60 LYS HB2 H 1 1.877 0.015 . 2 . . . . 60 LYS QB . 15021 1 652 . 1 1 60 60 LYS HB3 H 1 1.877 0.015 . 2 . . . . 60 LYS QB . 15021 1 653 . 1 1 60 60 LYS HG2 H 1 1.458 0.010 . 2 . . . . 60 LYS QG . 15021 1 654 . 1 1 60 60 LYS HG3 H 1 1.458 0.010 . 2 . . . . 60 LYS QG . 15021 1 655 . 1 1 60 60 LYS HE2 H 1 3.039 0.010 . 2 . . . . 60 LYS QE . 15021 1 656 . 1 1 60 60 LYS HE3 H 1 3.039 0.010 . 2 . . . . 60 LYS QE . 15021 1 657 . 1 1 60 60 LYS C C 13 176.804 0.100 . 1 . . . . 60 LYS C . 15021 1 658 . 1 1 60 60 LYS CA C 13 56.260 0.100 . 1 . . . . 60 LYS CA . 15021 1 659 . 1 1 60 60 LYS CB C 13 33.130 0.153 . 1 . . . . 60 LYS CB . 15021 1 660 . 1 1 60 60 LYS CE C 13 38.208 0.100 . 9 . . . . 60 LYS CE . 15021 1 661 . 1 1 60 60 LYS N N 15 118.700 0.100 . 1 . . . . 60 LYS N . 15021 1 662 . 1 1 61 61 LYS H H 1 7.637 0.010 . 1 . . . . 61 LYS H . 15021 1 663 . 1 1 61 61 LYS HA H 1 4.435 0.010 . 1 . . . . 61 LYS HA . 15021 1 664 . 1 1 61 61 LYS HB2 H 1 1.870 0.010 . 2 . . . . 61 LYS HB2 . 15021 1 665 . 1 1 61 61 LYS HB3 H 1 2.042 0.010 . 2 . . . . 61 LYS HB3 . 15021 1 666 . 1 1 61 61 LYS HG2 H 1 1.271 0.010 . 2 . . . . 61 LYS QG . 15021 1 667 . 1 1 61 61 LYS HG3 H 1 1.271 0.010 . 2 . . . . 61 LYS QG . 15021 1 668 . 1 1 61 61 LYS HD2 H 1 1.562 0.048 . 2 . . . . 61 LYS QD . 15021 1 669 . 1 1 61 61 LYS HD3 H 1 1.562 0.048 . 2 . . . . 61 LYS QD . 15021 1 670 . 1 1 61 61 LYS HE2 H 1 3.054 0.010 . 2 . . . . 61 LYS QE . 15021 1 671 . 1 1 61 61 LYS HE3 H 1 3.054 0.010 . 2 . . . . 61 LYS QE . 15021 1 672 . 1 1 61 61 LYS C C 13 176.025 0.100 . 1 . . . . 61 LYS C . 15021 1 673 . 1 1 61 61 LYS CA C 13 56.236 0.100 . 1 . . . . 61 LYS CA . 15021 1 674 . 1 1 61 61 LYS CB C 13 33.154 0.100 . 1 . . . . 61 LYS CB . 15021 1 675 . 1 1 61 61 LYS CG C 13 25.000 0.100 . 1 . . . . 61 LYS CG . 15021 1 676 . 1 1 61 61 LYS CD C 13 31.712 0.100 . 1 . . . . 61 LYS CD . 15021 1 677 . 1 1 61 61 LYS CE C 13 42.265 0.100 . 1 . . . . 61 LYS CE . 15021 1 678 . 1 1 61 61 LYS N N 15 118.795 0.100 . 1 . . . . 61 LYS N . 15021 1 679 . 1 1 62 62 LEU H H 1 7.669 0.010 . 1 . . . . 62 LEU H . 15021 1 680 . 1 1 62 62 LEU HA H 1 4.348 0.014 . 1 . . . . 62 LEU HA . 15021 1 681 . 1 1 62 62 LEU HB2 H 1 1.754 0.010 . 2 . . . . 62 LEU QB . 15021 1 682 . 1 1 62 62 LEU HB3 H 1 1.754 0.010 . 2 . . . . 62 LEU QB . 15021 1 683 . 1 1 62 62 LEU HG H 1 1.618 0.010 . 1 . . . . 62 LEU HG . 15021 1 684 . 1 1 62 62 LEU HD11 H 1 0.947 0.010 . 2 . . . . 62 LEU QQD . 15021 1 685 . 1 1 62 62 LEU HD12 H 1 0.947 0.010 . 2 . . . . 62 LEU QQD . 15021 1 686 . 1 1 62 62 LEU HD13 H 1 0.947 0.010 . 2 . . . . 62 LEU QQD . 15021 1 687 . 1 1 62 62 LEU HD21 H 1 0.947 0.010 . 2 . . . . 62 LEU QQD . 15021 1 688 . 1 1 62 62 LEU HD22 H 1 0.947 0.010 . 2 . . . . 62 LEU QQD . 15021 1 689 . 1 1 62 62 LEU HD23 H 1 0.947 0.010 . 2 . . . . 62 LEU QQD . 15021 1 690 . 1 1 62 62 LEU CA C 13 55.820 0.220 . 1 . . . . 62 LEU CA . 15021 1 691 . 1 1 62 62 LEU CB C 13 42.980 0.100 . 1 . . . . 62 LEU CB . 15021 1 692 . 1 1 62 62 LEU CD1 C 13 24.620 0.100 . 2 . . . . 62 LEU CD1 . 15021 1 693 . 1 1 62 62 LEU N N 15 125.618 0.100 . 1 . . . . 62 LEU N . 15021 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 174 15021 1 1 175 15021 1 1 176 15021 1 stop_ save_