data_19512 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19512 _Entry.Title ; HIV-1 gp41 clade B double alanine mutant Membrane Proximal External Region peptide in DPC micelle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-09-20 _Entry.Accession_date 2013-09-20 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Zhenyu Sun . J. . 19512 2 Gerhard Wagner . . . 19512 3 Ellis Reinherz . L. . 19512 4 Mikyung Kim . . . 19512 5 Likai Song . . . 19512 6 Jaewon Choi . . . 19512 7 Yuxing Cheng . . . 19512 8 Barnali Chowdhury . . . 19512 9 Gaetan Bellot . . . 19512 10 William Shih . . . 19512 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' . 19512 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID helix-hinge-helix . 19512 MPER . 19512 'viral fusion' . 19512 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19512 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 19512 '15N chemical shifts' 32 19512 '1H chemical shifts' 223 19512 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-04-24 2013-09-20 update BMRB 'update entry citation' 19512 1 . . 2013-10-08 2013-09-20 original author 'original release' 19512 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 15605 MPER 19512 BMRB 19513 MPER-Con089 19512 BMRB 19514 MPER-Du151 19512 BMRB 19515 MPER-PB7 19512 PDB 2PV6 . 19512 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19512 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24075869 _Citation.Full_citation . _Citation.Title 'Disruption of helix-capping residues 671 and 674 reveals a role in HIV-1 entry for a specialized hinge segment of the membrane proximal external region of gp41.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 426 _Citation.Journal_issue 5 _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 1095 _Citation.Page_last 1108 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Zhen-Yu Sun . J. . 19512 1 2 Yuxing Cheng . . . 19512 1 3 Mikyung Kim . . . 19512 1 4 Likai Song . . . 19512 1 5 Jaewon Choi . . . 19512 1 6 Ulrich Kudahl . J. . 19512 1 7 Vladimir Brusic . . . 19512 1 8 Barnali Chowdhury . . . 19512 1 9 Lu Yu . . . 19512 1 10 Michael Seaman . S. . 19512 1 11 Gaetan Bellot . . . 19512 1 12 William Shih . M. . 19512 1 13 Gerhard Wagner . . . 19512 1 14 Ellis Reinherz . L. . 19512 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19512 _Assembly.ID 1 _Assembly.Name MPER-HxB2-AA _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 MPER-HxB2-AA 1 $MPER-HxB2-AA A . yes native no no . . . 19512 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_MPER-HxB2-AA _Entity.Sf_category entity _Entity.Sf_framecode MPER-HxB2-AA _Entity.Entry_ID 19512 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name MPER-HxB2-AA _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 ; EQELLELDKWASLWAWFAIT NWLWYIK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'double alanine mutation hiv-1 clade B HxB2 MPER peptide. Residues 657-661 are from gp41 CHR.' _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 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment 'membrane proximal external region' _Entity.Mutation 'N671A/N674A double alanine mutation' _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3455.994 _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 yes GB AF033819 . env . . . . . . . . . . . . . . 19512 1 2 no PDB 2ME1 . "Hiv-1 Gp41 Clade B Double Alanine Mutant Membrane Proximal External Region Peptide In Dpc Micelle" . . . . . 100.00 27 100.00 100.00 3.70e-08 . . . . 19512 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 1 657 GLU . 19512 1 2 658 GLN . 19512 1 3 659 GLU . 19512 1 4 660 LEU . 19512 1 5 661 LEU . 19512 1 6 662 GLU . 19512 1 7 663 LEU . 19512 1 8 664 ASP . 19512 1 9 665 LYS . 19512 1 10 666 TRP . 19512 1 11 667 ALA . 19512 1 12 668 SER . 19512 1 13 669 LEU . 19512 1 14 670 TRP . 19512 1 15 671 ALA . 19512 1 16 672 TRP . 19512 1 17 673 PHE . 19512 1 18 674 ALA . 19512 1 19 675 ILE . 19512 1 20 676 THR . 19512 1 21 677 ASN . 19512 1 22 678 TRP . 19512 1 23 679 LEU . 19512 1 24 680 TRP . 19512 1 25 681 TYR . 19512 1 26 682 ILE . 19512 1 27 683 LYS . 19512 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 . GLU 1 1 19512 1 . GLN 2 2 19512 1 . GLU 3 3 19512 1 . LEU 4 4 19512 1 . LEU 5 5 19512 1 . GLU 6 6 19512 1 . LEU 7 7 19512 1 . ASP 8 8 19512 1 . LYS 9 9 19512 1 . TRP 10 10 19512 1 . ALA 11 11 19512 1 . SER 12 12 19512 1 . LEU 13 13 19512 1 . TRP 14 14 19512 1 . ALA 15 15 19512 1 . TRP 16 16 19512 1 . PHE 17 17 19512 1 . ALA 18 18 19512 1 . ILE 19 19 19512 1 . THR 20 20 19512 1 . ASN 21 21 19512 1 . TRP 22 22 19512 1 . LEU 23 23 19512 1 . TRP 24 24 19512 1 . TYR 25 25 19512 1 . ILE 26 26 19512 1 . LYS 27 27 19512 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 19512 _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 $MPER-HxB2-AA . 11706 virus . 'Human immunodeficiency virus type 1' 'Human immunodeficiency virus type 1' . 00.061.1.06.009.05.002.005. Viruses . Lentivirus 'Human immunodeficiency virus type 1' 'clade B, HxB2 isolate' . . . . . . . . . . . . . . . env . 'clade B, HxB2 isolate' . . 19512 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 19512 _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 $MPER-HxB2-AA . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pET31 . . . . . . 19512 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19512 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N/13C-labeled MPER-HxB2-AA' _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 MPER-HxB2-AA '[U-100% 13C; U-100% 15N]' . . 1 $MPER-HxB2-AA . . 1 . . mM . . . . 19512 1 2 DPC '[U-100% 2H]' . . . . . . 100 . . mM . . . . 19512 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19512 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19512 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19512 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N-labeled MPER-HxB2-AA' _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 MPER-HxB2-AA '[U-100% 15N]' . . 1 $MPER-HxB2-AA . . 1 . . mM . . . . 19512 2 2 DPC '[U-100% 2H]' . . . . . . 100 . . mM . . . . 19512 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19512 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19512 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19512 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'unlabeled MPER-HxB2-AA' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 MPER-HxB2-AA 'natural abundance' . . 1 $MPER-HxB2-AA . . 1 . . mM . . . . 19512 3 2 DPC '[U-100% 2H]' . . . . . . 100 . . mM . . . . 19512 3 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 19512 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 19512 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details '15N/13C-labeled MPER-HxB2 for RDC' _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 MPER-HxB2-AA '[U-100% 13C; U-100% 15N]' . . 1 $MPER-HxB2-AA . . 1 . . mM . . . . 19512 4 2 DPC '[U-100% 2H]' . . . . . . 100 . . mM . . . . 19512 4 3 'DNA nanotube' 'natural abundance' . . . . . . 20 . . mg/mL . . . . 19512 4 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19512 4 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19512 4 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 19512 _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 pH 6.6 0.1 pH 19512 1 pressure 1 . atm 19512 1 temperature 273 . K 19512 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19512 _Software.ID 1 _Software.Name NMRPipe _Software.Version 9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19512 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19512 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19512 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Rochus Keller' . . 19512 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19512 2 'data analysis' 19512 2 'peak picking' 19512 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 19512 _Software.ID 3 _Software.Name TALOS _Software.Version + _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID '(TALOS+) Shen, Cornilescu, Delaglio and Bax' . . 19512 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19512 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19512 _Software.ID 4 _Software.Name CYANA _Software.Version 3.0c _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19512 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19512 4 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19512 _Software.ID 5 _Software.Name 'X-PLOR NIH' _Software.Version 2.28 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19512 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19512 5 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 19512 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19512 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19512 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 19512 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 19512 _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 . . . 19512 1 2 spectrometer_2 Bruker Avance . 750 . . . 19512 1 3 spectrometer_3 Bruker Avance . 600 . . . 19512 1 4 spectrometer_4 Bruker Avance . 500 . . . 19512 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 19512 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D backbone' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 19512 1 2 '3D C(CO)NH,H(CCO)NH,HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19512 1 3 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19512 1 4 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19512 1 5 '3D HNHA' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19512 1 6 '2D 1H-1H NOESY,TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19512 1 7 'Q-J RDC' no . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19512 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 19512 _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 . . . . . . . . . 19512 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19512 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19512 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 19512 _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 '3D backbone' 1 $sample_1 . 19512 1 2 '3D C(CO)NH,H(CCO)NH,HCCH-TOCSY' 1 $sample_1 . 19512 1 6 '2D 1H-1H NOESY,TOCSY' 3 $sample_3 . 19512 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 GLU HA H 1 4.043 0.000 . 1 . . . A 657 GLU HA . 19512 1 2 . 1 1 1 1 GLU HB2 H 1 2.132 0.000 . 2 . . . A 657 GLU HB2 . 19512 1 3 . 1 1 1 1 GLU HB3 H 1 2.063 0.000 . 2 . . . A 657 GLU HB3 . 19512 1 4 . 1 1 1 1 GLU HG2 H 1 2.382 0.000 . 1 . . . A 657 GLU HG2 . 19512 1 5 . 1 1 1 1 GLU HG3 H 1 2.382 0.000 . 1 . . . A 657 GLU HG3 . 19512 1 6 . 1 1 1 1 GLU CA C 13 56.090 0.000 . 1 . . . A 657 GLU CA . 19512 1 7 . 1 1 1 1 GLU CB C 13 30.523 0.000 . 1 . . . A 657 GLU CB . 19512 1 8 . 1 1 1 1 GLU CG C 13 36.054 0.000 . 1 . . . A 657 GLU CG . 19512 1 9 . 1 1 2 2 GLN HA H 1 4.323 0.000 . 1 . . . A 658 GLN HA . 19512 1 10 . 1 1 2 2 GLN HB2 H 1 2.120 0.000 . 2 . . . A 658 GLN HB2 . 19512 1 11 . 1 1 2 2 GLN HB3 H 1 2.052 0.000 . 2 . . . A 658 GLN HB3 . 19512 1 12 . 1 1 2 2 GLN HG2 H 1 2.355 0.000 . 1 . . . A 658 GLN HG2 . 19512 1 13 . 1 1 2 2 GLN HG3 H 1 2.355 0.000 . 1 . . . A 658 GLN HG3 . 19512 1 14 . 1 1 2 2 GLN HE21 H 1 7.595 0.000 . 2 . . . A 658 GLN HE21 . 19512 1 15 . 1 1 2 2 GLN HE22 H 1 6.826 0.000 . 2 . . . A 658 GLN HE22 . 19512 1 16 . 1 1 2 2 GLN C C 13 175.454 0.000 . 1 . . . A 658 GLN C . 19512 1 17 . 1 1 2 2 GLN CA C 13 56.398 0.000 . 1 . . . A 658 GLN CA . 19512 1 18 . 1 1 2 2 GLN CB C 13 29.275 0.000 . 1 . . . A 658 GLN CB . 19512 1 19 . 1 1 2 2 GLN CG C 13 33.907 0.000 . 1 . . . A 658 GLN CG . 19512 1 20 . 1 1 2 2 GLN NE2 N 15 111.980 0.000 . 1 . . . A 658 GLN NE2 . 19512 1 21 . 1 1 3 3 GLU H H 1 8.705 0.000 . 1 . . . A 659 GLU H . 19512 1 22 . 1 1 3 3 GLU HA H 1 4.282 0.000 . 1 . . . A 659 GLU HA . 19512 1 23 . 1 1 3 3 GLU HB2 H 1 2.044 0.000 . 2 . . . A 659 GLU HB2 . 19512 1 24 . 1 1 3 3 GLU HB3 H 1 1.945 0.000 . 2 . . . A 659 GLU HB3 . 19512 1 25 . 1 1 3 3 GLU HG2 H 1 2.279 0.000 . 1 . . . A 659 GLU HG2 . 19512 1 26 . 1 1 3 3 GLU HG3 H 1 2.279 0.000 . 1 . . . A 659 GLU HG3 . 19512 1 27 . 1 1 3 3 GLU C C 13 176.491 0.000 . 1 . . . A 659 GLU C . 19512 1 28 . 1 1 3 3 GLU CA C 13 57.090 0.000 . 1 . . . A 659 GLU CA . 19512 1 29 . 1 1 3 3 GLU CB C 13 30.180 0.000 . 1 . . . A 659 GLU CB . 19512 1 30 . 1 1 3 3 GLU CG C 13 36.405 0.000 . 1 . . . A 659 GLU CG . 19512 1 31 . 1 1 3 3 GLU N N 15 122.875 0.000 . 1 . . . A 659 GLU N . 19512 1 32 . 1 1 4 4 LEU H H 1 8.446 0.000 . 1 . . . A 660 LEU H . 19512 1 33 . 1 1 4 4 LEU HA H 1 4.303 0.000 . 1 . . . A 660 LEU HA . 19512 1 34 . 1 1 4 4 LEU HB2 H 1 1.699 0.000 . 2 . . . A 660 LEU HB2 . 19512 1 35 . 1 1 4 4 LEU HB3 H 1 1.599 0.000 . 2 . . . A 660 LEU HB3 . 19512 1 36 . 1 1 4 4 LEU HG H 1 1.661 0.000 . 1 . . . A 660 LEU HG . 19512 1 37 . 1 1 4 4 LEU HD11 H 1 0.947 0.000 . 2 . . . A 660 LEU HD11 . 19512 1 38 . 1 1 4 4 LEU HD12 H 1 0.947 0.000 . 2 . . . A 660 LEU HD12 . 19512 1 39 . 1 1 4 4 LEU HD13 H 1 0.947 0.000 . 2 . . . A 660 LEU HD13 . 19512 1 40 . 1 1 4 4 LEU HD21 H 1 0.885 0.000 . 2 . . . A 660 LEU HD21 . 19512 1 41 . 1 1 4 4 LEU HD22 H 1 0.885 0.000 . 2 . . . A 660 LEU HD22 . 19512 1 42 . 1 1 4 4 LEU HD23 H 1 0.885 0.000 . 2 . . . A 660 LEU HD23 . 19512 1 43 . 1 1 4 4 LEU C C 13 176.867 0.000 . 1 . . . A 660 LEU C . 19512 1 44 . 1 1 4 4 LEU CA C 13 55.876 0.000 . 1 . . . A 660 LEU CA . 19512 1 45 . 1 1 4 4 LEU CB C 13 42.573 0.000 . 1 . . . A 660 LEU CB . 19512 1 46 . 1 1 4 4 LEU CG C 13 27.126 0.000 . 1 . . . A 660 LEU CG . 19512 1 47 . 1 1 4 4 LEU CD1 C 13 25.066 0.000 . 1 . . . A 660 LEU CD1 . 19512 1 48 . 1 1 4 4 LEU CD2 C 13 24.001 0.000 . 1 . . . A 660 LEU CD2 . 19512 1 49 . 1 1 4 4 LEU N N 15 122.615 0.000 . 1 . . . A 660 LEU N . 19512 1 50 . 1 1 5 5 LEU H H 1 8.083 0.000 . 1 . . . A 661 LEU H . 19512 1 51 . 1 1 5 5 LEU HA H 1 4.386 0.000 . 1 . . . A 661 LEU HA . 19512 1 52 . 1 1 5 5 LEU HB2 H 1 1.639 0.000 . 2 . . . A 661 LEU HB2 . 19512 1 53 . 1 1 5 5 LEU HB3 H 1 1.580 0.000 . 2 . . . A 661 LEU HB3 . 19512 1 54 . 1 1 5 5 LEU HG H 1 1.617 0.000 . 1 . . . A 661 LEU HG . 19512 1 55 . 1 1 5 5 LEU HD11 H 1 0.880 0.000 . 2 . . . A 661 LEU HD11 . 19512 1 56 . 1 1 5 5 LEU HD12 H 1 0.880 0.000 . 2 . . . A 661 LEU HD12 . 19512 1 57 . 1 1 5 5 LEU HD13 H 1 0.880 0.000 . 2 . . . A 661 LEU HD13 . 19512 1 58 . 1 1 5 5 LEU HD21 H 1 0.837 0.000 . 2 . . . A 661 LEU HD21 . 19512 1 59 . 1 1 5 5 LEU HD22 H 1 0.837 0.000 . 2 . . . A 661 LEU HD22 . 19512 1 60 . 1 1 5 5 LEU HD23 H 1 0.837 0.000 . 2 . . . A 661 LEU HD23 . 19512 1 61 . 1 1 5 5 LEU C C 13 176.745 0.000 . 1 . . . A 661 LEU C . 19512 1 62 . 1 1 5 5 LEU CA C 13 54.982 0.000 . 1 . . . A 661 LEU CA . 19512 1 63 . 1 1 5 5 LEU CB C 13 42.712 0.000 . 1 . . . A 661 LEU CB . 19512 1 64 . 1 1 5 5 LEU CG C 13 27.181 0.000 . 1 . . . A 661 LEU CG . 19512 1 65 . 1 1 5 5 LEU CD1 C 13 25.155 0.000 . 1 . . . A 661 LEU CD1 . 19512 1 66 . 1 1 5 5 LEU CD2 C 13 24.057 0.000 . 1 . . . A 661 LEU CD2 . 19512 1 67 . 1 1 5 5 LEU N N 15 120.426 0.000 . 1 . . . A 661 LEU N . 19512 1 68 . 1 1 6 6 GLU H H 1 8.290 0.000 . 1 . . . A 662 GLU H . 19512 1 69 . 1 1 6 6 GLU HA H 1 4.365 0.000 . 1 . . . A 662 GLU HA . 19512 1 70 . 1 1 6 6 GLU HB2 H 1 2.116 0.000 . 2 . . . A 662 GLU HB2 . 19512 1 71 . 1 1 6 6 GLU HB3 H 1 1.988 0.000 . 2 . . . A 662 GLU HB3 . 19512 1 72 . 1 1 6 6 GLU HG2 H 1 2.284 0.000 . 2 . . . A 662 GLU HG2 . 19512 1 73 . 1 1 6 6 GLU HG3 H 1 2.235 0.000 . 2 . . . A 662 GLU HG3 . 19512 1 74 . 1 1 6 6 GLU C C 13 176.785 0.000 . 1 . . . A 662 GLU C . 19512 1 75 . 1 1 6 6 GLU CA C 13 56.426 0.000 . 1 . . . A 662 GLU CA . 19512 1 76 . 1 1 6 6 GLU CB C 13 29.979 0.000 . 1 . . . A 662 GLU CB . 19512 1 77 . 1 1 6 6 GLU CG C 13 36.464 0.000 . 1 . . . A 662 GLU CG . 19512 1 78 . 1 1 6 6 GLU N N 15 121.380 0.000 . 1 . . . A 662 GLU N . 19512 1 79 . 1 1 7 7 LEU H H 1 8.295 0.000 . 1 . . . A 663 LEU H . 19512 1 80 . 1 1 7 7 LEU HA H 1 4.176 0.000 . 1 . . . A 663 LEU HA . 19512 1 81 . 1 1 7 7 LEU HB2 H 1 1.723 0.000 . 2 . . . A 663 LEU HB2 . 19512 1 82 . 1 1 7 7 LEU HB3 H 1 1.625 0.000 . 2 . . . A 663 LEU HB3 . 19512 1 83 . 1 1 7 7 LEU HG H 1 1.708 0.000 . 1 . . . A 663 LEU HG . 19512 1 84 . 1 1 7 7 LEU HD11 H 1 0.922 0.000 . 2 . . . A 663 LEU HD11 . 19512 1 85 . 1 1 7 7 LEU HD12 H 1 0.922 0.000 . 2 . . . A 663 LEU HD12 . 19512 1 86 . 1 1 7 7 LEU HD13 H 1 0.922 0.000 . 2 . . . A 663 LEU HD13 . 19512 1 87 . 1 1 7 7 LEU HD21 H 1 0.850 0.000 . 2 . . . A 663 LEU HD21 . 19512 1 88 . 1 1 7 7 LEU HD22 H 1 0.850 0.000 . 2 . . . A 663 LEU HD22 . 19512 1 89 . 1 1 7 7 LEU HD23 H 1 0.850 0.000 . 2 . . . A 663 LEU HD23 . 19512 1 90 . 1 1 7 7 LEU C C 13 177.682 0.000 . 1 . . . A 663 LEU C . 19512 1 91 . 1 1 7 7 LEU CA C 13 56.932 0.000 . 1 . . . A 663 LEU CA . 19512 1 92 . 1 1 7 7 LEU CB C 13 42.377 0.000 . 1 . . . A 663 LEU CB . 19512 1 93 . 1 1 7 7 LEU CG C 13 27.136 0.000 . 1 . . . A 663 LEU CG . 19512 1 94 . 1 1 7 7 LEU CD1 C 13 25.172 0.000 . 1 . . . A 663 LEU CD1 . 19512 1 95 . 1 1 7 7 LEU CD2 C 13 24.002 0.000 . 1 . . . A 663 LEU CD2 . 19512 1 96 . 1 1 7 7 LEU N N 15 122.863 0.000 . 1 . . . A 663 LEU N . 19512 1 97 . 1 1 8 8 ASP H H 1 8.524 0.000 . 1 . . . A 664 ASP H . 19512 1 98 . 1 1 8 8 ASP HA H 1 4.469 0.000 . 1 . . . A 664 ASP HA . 19512 1 99 . 1 1 8 8 ASP HB2 H 1 2.733 0.000 . 1 . . . A 664 ASP HB2 . 19512 1 100 . 1 1 8 8 ASP HB3 H 1 2.733 0.000 . 1 . . . A 664 ASP HB3 . 19512 1 101 . 1 1 8 8 ASP C C 13 177.764 0.000 . 1 . . . A 664 ASP C . 19512 1 102 . 1 1 8 8 ASP CA C 13 55.797 0.000 . 1 . . . A 664 ASP CA . 19512 1 103 . 1 1 8 8 ASP CB C 13 40.721 0.000 . 1 . . . A 664 ASP CB . 19512 1 104 . 1 1 8 8 ASP N N 15 118.481 0.000 . 1 . . . A 664 ASP N . 19512 1 105 . 1 1 9 9 LYS H H 1 8.029 0.000 . 1 . . . A 665 LYS H . 19512 1 106 . 1 1 9 9 LYS HA H 1 4.101 0.000 . 1 . . . A 665 LYS HA . 19512 1 107 . 1 1 9 9 LYS HB2 H 1 1.743 0.000 . 2 . . . A 665 LYS HB2 . 19512 1 108 . 1 1 9 9 LYS HB3 H 1 1.667 0.000 . 2 . . . A 665 LYS HB3 . 19512 1 109 . 1 1 9 9 LYS HG2 H 1 1.237 0.000 . 2 . . . A 665 LYS HG2 . 19512 1 110 . 1 1 9 9 LYS HG3 H 1 1.181 0.000 . 2 . . . A 665 LYS HG3 . 19512 1 111 . 1 1 9 9 LYS HD2 H 1 1.550 0.000 . 1 . . . A 665 LYS HD2 . 19512 1 112 . 1 1 9 9 LYS HD3 H 1 1.550 0.000 . 1 . . . A 665 LYS HD3 . 19512 1 113 . 1 1 9 9 LYS HE2 H 1 2.837 0.000 . 1 . . . A 665 LYS HE2 . 19512 1 114 . 1 1 9 9 LYS HE3 H 1 2.837 0.000 . 1 . . . A 665 LYS HE3 . 19512 1 115 . 1 1 9 9 LYS C C 13 177.845 0.000 . 1 . . . A 665 LYS C . 19512 1 116 . 1 1 9 9 LYS CA C 13 58.259 0.000 . 1 . . . A 665 LYS CA . 19512 1 117 . 1 1 9 9 LYS CB C 13 32.295 0.000 . 1 . . . A 665 LYS CB . 19512 1 118 . 1 1 9 9 LYS CG C 13 24.791 0.000 . 1 . . . A 665 LYS CG . 19512 1 119 . 1 1 9 9 LYS CD C 13 29.053 0.000 . 1 . . . A 665 LYS CD . 19512 1 120 . 1 1 9 9 LYS CE C 13 42.010 0.000 . 1 . . . A 665 LYS CE . 19512 1 121 . 1 1 9 9 LYS N N 15 120.499 0.000 . 1 . . . A 665 LYS N . 19512 1 122 . 1 1 10 10 TRP H H 1 7.927 0.000 . 1 . . . A 666 TRP H . 19512 1 123 . 1 1 10 10 TRP HA H 1 4.530 0.000 . 1 . . . A 666 TRP HA . 19512 1 124 . 1 1 10 10 TRP HB2 H 1 3.423 0.000 . 2 . . . A 666 TRP HB2 . 19512 1 125 . 1 1 10 10 TRP HB3 H 1 3.254 0.000 . 2 . . . A 666 TRP HB3 . 19512 1 126 . 1 1 10 10 TRP HD1 H 1 7.389 0.000 . 1 . . . A 666 TRP HD1 . 19512 1 127 . 1 1 10 10 TRP HE1 H 1 10.593 0.000 . 1 . . . A 666 TRP HE1 . 19512 1 128 . 1 1 10 10 TRP HE3 H 1 7.510 0.000 . 1 . . . A 666 TRP HE3 . 19512 1 129 . 1 1 10 10 TRP HZ2 H 1 7.463 0.000 . 1 . . . A 666 TRP HZ2 . 19512 1 130 . 1 1 10 10 TRP HZ3 H 1 6.929 0.000 . 1 . . . A 666 TRP HZ3 . 19512 1 131 . 1 1 10 10 TRP HH2 H 1 7.068 0.000 . 1 . . . A 666 TRP HH2 . 19512 1 132 . 1 1 10 10 TRP C C 13 177.158 0.000 . 1 . . . A 666 TRP C . 19512 1 133 . 1 1 10 10 TRP CA C 13 58.936 0.000 . 1 . . . A 666 TRP CA . 19512 1 134 . 1 1 10 10 TRP CB C 13 29.208 0.000 . 1 . . . A 666 TRP CB . 19512 1 135 . 1 1 10 10 TRP CD1 C 13 127.533 0.000 . 1 . . . A 666 TRP CD1 . 19512 1 136 . 1 1 10 10 TRP CE3 C 13 120.594 0.000 . 1 . . . A 666 TRP CE3 . 19512 1 137 . 1 1 10 10 TRP CZ2 C 13 114.592 0.000 . 1 . . . A 666 TRP CZ2 . 19512 1 138 . 1 1 10 10 TRP CZ3 C 13 121.282 0.000 . 1 . . . A 666 TRP CZ3 . 19512 1 139 . 1 1 10 10 TRP CH2 C 13 123.810 0.000 . 1 . . . A 666 TRP CH2 . 19512 1 140 . 1 1 10 10 TRP N N 15 119.813 0.000 . 1 . . . A 666 TRP N . 19512 1 141 . 1 1 10 10 TRP NE1 N 15 129.867 0.000 . 1 . . . A 666 TRP NE1 . 19512 1 142 . 1 1 11 11 ALA H H 1 8.166 0.000 . 1 . . . A 667 ALA H . 19512 1 143 . 1 1 11 11 ALA HA H 1 4.130 0.000 . 1 . . . A 667 ALA HA . 19512 1 144 . 1 1 11 11 ALA HB1 H 1 1.516 0.000 . 1 . . . A 667 ALA HB1 . 19512 1 145 . 1 1 11 11 ALA HB2 H 1 1.516 0.000 . 1 . . . A 667 ALA HB2 . 19512 1 146 . 1 1 11 11 ALA HB3 H 1 1.516 0.000 . 1 . . . A 667 ALA HB3 . 19512 1 147 . 1 1 11 11 ALA C C 13 180.006 0.000 . 1 . . . A 667 ALA C . 19512 1 148 . 1 1 11 11 ALA CA C 13 55.167 0.000 . 1 . . . A 667 ALA CA . 19512 1 149 . 1 1 11 11 ALA CB C 13 18.602 0.000 . 1 . . . A 667 ALA CB . 19512 1 150 . 1 1 11 11 ALA N N 15 121.451 0.000 . 1 . . . A 667 ALA N . 19512 1 151 . 1 1 12 12 SER H H 1 8.145 0.000 . 1 . . . A 668 SER H . 19512 1 152 . 1 1 12 12 SER HA H 1 4.308 0.000 . 1 . . . A 668 SER HA . 19512 1 153 . 1 1 12 12 SER HB2 H 1 3.990 0.000 . 2 . . . A 668 SER HB2 . 19512 1 154 . 1 1 12 12 SER HB3 H 1 3.905 0.000 . 2 . . . A 668 SER HB3 . 19512 1 155 . 1 1 12 12 SER C C 13 176.031 0.000 . 1 . . . A 668 SER C . 19512 1 156 . 1 1 12 12 SER CA C 13 61.301 0.000 . 1 . . . A 668 SER CA . 19512 1 157 . 1 1 12 12 SER CB C 13 63.049 0.000 . 1 . . . A 668 SER CB . 19512 1 158 . 1 1 12 12 SER N N 15 113.231 0.000 . 1 . . . A 668 SER N . 19512 1 159 . 1 1 13 13 LEU H H 1 7.856 0.000 . 1 . . . A 669 LEU H . 19512 1 160 . 1 1 13 13 LEU HA H 1 4.174 0.000 . 1 . . . A 669 LEU HA . 19512 1 161 . 1 1 13 13 LEU HB2 H 1 1.762 0.000 . 2 . . . A 669 LEU HB2 . 19512 1 162 . 1 1 13 13 LEU HB3 H 1 1.683 0.000 . 2 . . . A 669 LEU HB3 . 19512 1 163 . 1 1 13 13 LEU HG H 1 1.588 0.000 . 1 . . . A 669 LEU HG . 19512 1 164 . 1 1 13 13 LEU HD11 H 1 0.846 0.000 . 2 . . . A 669 LEU HD11 . 19512 1 165 . 1 1 13 13 LEU HD12 H 1 0.846 0.000 . 2 . . . A 669 LEU HD12 . 19512 1 166 . 1 1 13 13 LEU HD13 H 1 0.846 0.000 . 2 . . . A 669 LEU HD13 . 19512 1 167 . 1 1 13 13 LEU HD21 H 1 0.789 0.000 . 2 . . . A 669 LEU HD21 . 19512 1 168 . 1 1 13 13 LEU HD22 H 1 0.789 0.000 . 2 . . . A 669 LEU HD22 . 19512 1 169 . 1 1 13 13 LEU HD23 H 1 0.789 0.000 . 2 . . . A 669 LEU HD23 . 19512 1 170 . 1 1 13 13 LEU C C 13 178.390 0.000 . 1 . . . A 669 LEU C . 19512 1 171 . 1 1 13 13 LEU CA C 13 57.880 0.000 . 1 . . . A 669 LEU CA . 19512 1 172 . 1 1 13 13 LEU CB C 13 41.912 0.000 . 1 . . . A 669 LEU CB . 19512 1 173 . 1 1 13 13 LEU CG C 13 27.181 0.000 . 1 . . . A 669 LEU CG . 19512 1 174 . 1 1 13 13 LEU CD1 C 13 24.996 0.000 . 1 . . . A 669 LEU CD1 . 19512 1 175 . 1 1 13 13 LEU CD2 C 13 24.644 0.000 . 1 . . . A 669 LEU CD2 . 19512 1 176 . 1 1 13 13 LEU N N 15 122.954 0.000 . 1 . . . A 669 LEU N . 19512 1 177 . 1 1 14 14 TRP H H 1 8.058 0.000 . 1 . . . A 670 TRP H . 19512 1 178 . 1 1 14 14 TRP HA H 1 4.558 0.000 . 1 . . . A 670 TRP HA . 19512 1 179 . 1 1 14 14 TRP HB2 H 1 3.435 0.000 . 2 . . . A 670 TRP HB2 . 19512 1 180 . 1 1 14 14 TRP HB3 H 1 3.300 0.000 . 2 . . . A 670 TRP HB3 . 19512 1 181 . 1 1 14 14 TRP HD1 H 1 7.230 0.000 . 1 . . . A 670 TRP HD1 . 19512 1 182 . 1 1 14 14 TRP HE1 H 1 10.276 0.000 . 1 . . . A 670 TRP HE1 . 19512 1 183 . 1 1 14 14 TRP HE3 H 1 7.554 0.000 . 1 . . . A 670 TRP HE3 . 19512 1 184 . 1 1 14 14 TRP HZ2 H 1 7.446 0.000 . 1 . . . A 670 TRP HZ2 . 19512 1 185 . 1 1 14 14 TRP HZ3 H 1 6.878 0.000 . 1 . . . A 670 TRP HZ3 . 19512 1 186 . 1 1 14 14 TRP HH2 H 1 7.054 0.000 . 1 . . . A 670 TRP HH2 . 19512 1 187 . 1 1 14 14 TRP C C 13 177.987 0.000 . 1 . . . A 670 TRP C . 19512 1 188 . 1 1 14 14 TRP CA C 13 60.048 0.000 . 1 . . . A 670 TRP CA . 19512 1 189 . 1 1 14 14 TRP CB C 13 29.500 0.000 . 1 . . . A 670 TRP CB . 19512 1 190 . 1 1 14 14 TRP CD1 C 13 127.701 0.000 . 1 . . . A 670 TRP CD1 . 19512 1 191 . 1 1 14 14 TRP CE3 C 13 120.690 0.000 . 1 . . . A 670 TRP CE3 . 19512 1 192 . 1 1 14 14 TRP CZ2 C 13 114.583 0.000 . 1 . . . A 670 TRP CZ2 . 19512 1 193 . 1 1 14 14 TRP CZ3 C 13 121.282 0.000 . 1 . . . A 670 TRP CZ3 . 19512 1 194 . 1 1 14 14 TRP CH2 C 13 123.848 0.000 . 1 . . . A 670 TRP CH2 . 19512 1 195 . 1 1 14 14 TRP N N 15 118.401 0.000 . 1 . . . A 670 TRP N . 19512 1 196 . 1 1 14 14 TRP NE1 N 15 129.298 0.000 . 1 . . . A 670 TRP NE1 . 19512 1 197 . 1 1 15 15 ALA H H 1 8.022 0.000 . 1 . . . A 671 ALA H . 19512 1 198 . 1 1 15 15 ALA HA H 1 4.091 0.000 . 1 . . . A 671 ALA HA . 19512 1 199 . 1 1 15 15 ALA HB1 H 1 1.493 0.000 . 1 . . . A 671 ALA HB1 . 19512 1 200 . 1 1 15 15 ALA HB2 H 1 1.493 0.000 . 1 . . . A 671 ALA HB2 . 19512 1 201 . 1 1 15 15 ALA HB3 H 1 1.493 0.000 . 1 . . . A 671 ALA HB3 . 19512 1 202 . 1 1 15 15 ALA C C 13 179.353 0.000 . 1 . . . A 671 ALA C . 19512 1 203 . 1 1 15 15 ALA CA C 13 54.865 0.000 . 1 . . . A 671 ALA CA . 19512 1 204 . 1 1 15 15 ALA CB C 13 18.397 0.000 . 1 . . . A 671 ALA CB . 19512 1 205 . 1 1 15 15 ALA N N 15 120.051 0.000 . 1 . . . A 671 ALA N . 19512 1 206 . 1 1 16 16 TRP H H 1 7.933 0.000 . 1 . . . A 672 TRP H . 19512 1 207 . 1 1 16 16 TRP HA H 1 4.331 0.000 . 1 . . . A 672 TRP HA . 19512 1 208 . 1 1 16 16 TRP HB2 H 1 3.385 0.000 . 2 . . . A 672 TRP HB2 . 19512 1 209 . 1 1 16 16 TRP HB3 H 1 3.305 0.000 . 2 . . . A 672 TRP HB3 . 19512 1 210 . 1 1 16 16 TRP HD1 H 1 7.169 0.000 . 1 . . . A 672 TRP HD1 . 19512 1 211 . 1 1 16 16 TRP HE1 H 1 10.342 0.000 . 1 . . . A 672 TRP HE1 . 19512 1 212 . 1 1 16 16 TRP HE3 H 1 7.335 0.000 . 1 . . . A 672 TRP HE3 . 19512 1 213 . 1 1 16 16 TRP HZ2 H 1 7.426 0.000 . 1 . . . A 672 TRP HZ2 . 19512 1 214 . 1 1 16 16 TRP HZ3 H 1 6.873 0.000 . 1 . . . A 672 TRP HZ3 . 19512 1 215 . 1 1 16 16 TRP HH2 H 1 7.059 0.000 . 1 . . . A 672 TRP HH2 . 19512 1 216 . 1 1 16 16 TRP C C 13 177.849 0.000 . 1 . . . A 672 TRP C . 19512 1 217 . 1 1 16 16 TRP CA C 13 60.326 0.000 . 1 . . . A 672 TRP CA . 19512 1 218 . 1 1 16 16 TRP CB C 13 29.265 0.000 . 1 . . . A 672 TRP CB . 19512 1 219 . 1 1 16 16 TRP CD1 C 13 126.789 0.000 . 1 . . . A 672 TRP CD1 . 19512 1 220 . 1 1 16 16 TRP CE3 C 13 120.401 0.000 . 1 . . . A 672 TRP CE3 . 19512 1 221 . 1 1 16 16 TRP CZ2 C 13 114.568 0.000 . 1 . . . A 672 TRP CZ2 . 19512 1 222 . 1 1 16 16 TRP CZ3 C 13 121.290 0.000 . 1 . . . A 672 TRP CZ3 . 19512 1 223 . 1 1 16 16 TRP CH2 C 13 123.819 0.000 . 1 . . . A 672 TRP CH2 . 19512 1 224 . 1 1 16 16 TRP N N 15 118.053 0.000 . 1 . . . A 672 TRP N . 19512 1 225 . 1 1 16 16 TRP NE1 N 15 129.726 0.000 . 1 . . . A 672 TRP NE1 . 19512 1 226 . 1 1 17 17 PHE H H 1 8.156 0.000 . 1 . . . A 673 PHE H . 19512 1 227 . 1 1 17 17 PHE HA H 1 4.117 0.000 . 1 . . . A 673 PHE HA . 19512 1 228 . 1 1 17 17 PHE HB2 H 1 3.157 0.000 . 2 . . . A 673 PHE HB2 . 19512 1 229 . 1 1 17 17 PHE HB3 H 1 3.090 0.000 . 2 . . . A 673 PHE HB3 . 19512 1 230 . 1 1 17 17 PHE HD1 H 1 7.204 0.000 . 1 . . . A 673 PHE HD1 . 19512 1 231 . 1 1 17 17 PHE HD2 H 1 7.204 0.000 . 1 . . . A 673 PHE HD2 . 19512 1 232 . 1 1 17 17 PHE HE1 H 1 7.200 0.000 . 1 . . . A 673 PHE HE1 . 19512 1 233 . 1 1 17 17 PHE HE2 H 1 7.200 0.000 . 1 . . . A 673 PHE HE2 . 19512 1 234 . 1 1 17 17 PHE HZ H 1 7.143 0.000 . 1 . . . A 673 PHE HZ . 19512 1 235 . 1 1 17 17 PHE C C 13 176.493 0.000 . 1 . . . A 673 PHE C . 19512 1 236 . 1 1 17 17 PHE CA C 13 60.158 0.000 . 1 . . . A 673 PHE CA . 19512 1 237 . 1 1 17 17 PHE CB C 13 39.143 0.000 . 1 . . . A 673 PHE CB . 19512 1 238 . 1 1 17 17 PHE CD1 C 13 131.742 0.000 . 1 . . . A 673 PHE CD1 . 19512 1 239 . 1 1 17 17 PHE CE1 C 13 130.957 0.000 . 1 . . . A 673 PHE CE1 . 19512 1 240 . 1 1 17 17 PHE CZ C 13 129.204 0.000 . 1 . . . A 673 PHE CZ . 19512 1 241 . 1 1 17 17 PHE N N 15 118.403 0.000 . 1 . . . A 673 PHE N . 19512 1 242 . 1 1 18 18 ALA H H 1 7.894 0.000 . 1 . . . A 674 ALA H . 19512 1 243 . 1 1 18 18 ALA HA H 1 4.081 0.000 . 1 . . . A 674 ALA HA . 19512 1 244 . 1 1 18 18 ALA HB1 H 1 1.319 0.000 . 1 . . . A 674 ALA HB1 . 19512 1 245 . 1 1 18 18 ALA HB2 H 1 1.319 0.000 . 1 . . . A 674 ALA HB2 . 19512 1 246 . 1 1 18 18 ALA HB3 H 1 1.319 0.000 . 1 . . . A 674 ALA HB3 . 19512 1 247 . 1 1 18 18 ALA C C 13 178.757 0.000 . 1 . . . A 674 ALA C . 19512 1 248 . 1 1 18 18 ALA CA C 13 54.073 0.000 . 1 . . . A 674 ALA CA . 19512 1 249 . 1 1 18 18 ALA CB C 13 18.369 0.000 . 1 . . . A 674 ALA CB . 19512 1 250 . 1 1 18 18 ALA N N 15 120.989 0.000 . 1 . . . A 674 ALA N . 19512 1 251 . 1 1 19 19 ILE H H 1 7.817 0.000 . 1 . . . A 675 ILE H . 19512 1 252 . 1 1 19 19 ILE HA H 1 3.903 0.000 . 1 . . . A 675 ILE HA . 19512 1 253 . 1 1 19 19 ILE HB H 1 1.829 0.000 . 1 . . . A 675 ILE HB . 19512 1 254 . 1 1 19 19 ILE HG12 H 1 1.504 0.000 . 2 . . . A 675 ILE HG12 . 19512 1 255 . 1 1 19 19 ILE HG13 H 1 1.198 0.000 . 2 . . . A 675 ILE HG13 . 19512 1 256 . 1 1 19 19 ILE HG21 H 1 0.846 0.000 . 1 . . . A 675 ILE HG21 . 19512 1 257 . 1 1 19 19 ILE HG22 H 1 0.846 0.000 . 1 . . . A 675 ILE HG22 . 19512 1 258 . 1 1 19 19 ILE HG23 H 1 0.846 0.000 . 1 . . . A 675 ILE HG23 . 19512 1 259 . 1 1 19 19 ILE HD11 H 1 0.822 0.000 . 1 . . . A 675 ILE HD11 . 19512 1 260 . 1 1 19 19 ILE HD12 H 1 0.822 0.000 . 1 . . . A 675 ILE HD12 . 19512 1 261 . 1 1 19 19 ILE HD13 H 1 0.822 0.000 . 1 . . . A 675 ILE HD13 . 19512 1 262 . 1 1 19 19 ILE C C 13 176.905 0.000 . 1 . . . A 675 ILE C . 19512 1 263 . 1 1 19 19 ILE CA C 13 63.030 0.000 . 1 . . . A 675 ILE CA . 19512 1 264 . 1 1 19 19 ILE CB C 13 38.441 0.000 . 1 . . . A 675 ILE CB . 19512 1 265 . 1 1 19 19 ILE CG1 C 13 28.348 0.000 . 1 . . . A 675 ILE CG1 . 19512 1 266 . 1 1 19 19 ILE CG2 C 13 17.836 0.000 . 1 . . . A 675 ILE CG2 . 19512 1 267 . 1 1 19 19 ILE CD1 C 13 13.768 0.000 . 1 . . . A 675 ILE CD1 . 19512 1 268 . 1 1 19 19 ILE N N 15 116.059 0.000 . 1 . . . A 675 ILE N . 19512 1 269 . 1 1 20 20 THR H H 1 7.714 0.000 . 1 . . . A 676 THR H . 19512 1 270 . 1 1 20 20 THR HA H 1 3.879 0.000 . 1 . . . A 676 THR HA . 19512 1 271 . 1 1 20 20 THR HB H 1 3.844 0.000 . 1 . . . A 676 THR HB . 19512 1 272 . 1 1 20 20 THR HG21 H 1 0.807 0.000 . 1 . . . A 676 THR HG21 . 19512 1 273 . 1 1 20 20 THR HG22 H 1 0.807 0.000 . 1 . . . A 676 THR HG22 . 19512 1 274 . 1 1 20 20 THR HG23 H 1 0.807 0.000 . 1 . . . A 676 THR HG23 . 19512 1 275 . 1 1 20 20 THR C C 13 175.302 0.000 . 1 . . . A 676 THR C . 19512 1 276 . 1 1 20 20 THR CA C 13 64.650 0.000 . 1 . . . A 676 THR CA . 19512 1 277 . 1 1 20 20 THR CB C 13 69.044 0.000 . 1 . . . A 676 THR CB . 19512 1 278 . 1 1 20 20 THR CG2 C 13 21.492 0.000 . 1 . . . A 676 THR CG2 . 19512 1 279 . 1 1 20 20 THR N N 15 113.208 0.000 . 1 . . . A 676 THR N . 19512 1 280 . 1 1 21 21 ASN H H 1 7.976 0.000 . 1 . . . A 677 ASN H . 19512 1 281 . 1 1 21 21 ASN HA H 1 4.552 0.000 . 1 . . . A 677 ASN HA . 19512 1 282 . 1 1 21 21 ASN HB2 H 1 2.603 0.000 . 1 . . . A 677 ASN HB2 . 19512 1 283 . 1 1 21 21 ASN HB3 H 1 2.603 0.000 . 1 . . . A 677 ASN HB3 . 19512 1 284 . 1 1 21 21 ASN HD21 H 1 7.239 0.000 . 2 . . . A 677 ASN HD21 . 19512 1 285 . 1 1 21 21 ASN HD22 H 1 6.633 0.000 . 2 . . . A 677 ASN HD22 . 19512 1 286 . 1 1 21 21 ASN C C 13 175.961 0.000 . 1 . . . A 677 ASN C . 19512 1 287 . 1 1 21 21 ASN CA C 13 54.780 0.000 . 1 . . . A 677 ASN CA . 19512 1 288 . 1 1 21 21 ASN CB C 13 38.428 0.000 . 1 . . . A 677 ASN CB . 19512 1 289 . 1 1 21 21 ASN N N 15 119.245 0.000 . 1 . . . A 677 ASN N . 19512 1 290 . 1 1 21 21 ASN ND2 N 15 111.865 0.000 . 1 . . . A 677 ASN ND2 . 19512 1 291 . 1 1 22 22 TRP H H 1 7.801 0.000 . 1 . . . A 678 TRP H . 19512 1 292 . 1 1 22 22 TRP HA H 1 4.580 0.000 . 1 . . . A 678 TRP HA . 19512 1 293 . 1 1 22 22 TRP HB2 H 1 3.340 0.000 . 2 . . . A 678 TRP HB2 . 19512 1 294 . 1 1 22 22 TRP HB3 H 1 3.274 0.000 . 2 . . . A 678 TRP HB3 . 19512 1 295 . 1 1 22 22 TRP HD1 H 1 7.220 0.000 . 1 . . . A 678 TRP HD1 . 19512 1 296 . 1 1 22 22 TRP HE1 H 1 10.303 0.000 . 1 . . . A 678 TRP HE1 . 19512 1 297 . 1 1 22 22 TRP HE3 H 1 7.454 0.000 . 1 . . . A 678 TRP HE3 . 19512 1 298 . 1 1 22 22 TRP HZ2 H 1 7.379 0.000 . 1 . . . A 678 TRP HZ2 . 19512 1 299 . 1 1 22 22 TRP HZ3 H 1 6.930 0.000 . 1 . . . A 678 TRP HZ3 . 19512 1 300 . 1 1 22 22 TRP HH2 H 1 7.058 0.000 . 1 . . . A 678 TRP HH2 . 19512 1 301 . 1 1 22 22 TRP C C 13 176.863 0.000 . 1 . . . A 678 TRP C . 19512 1 302 . 1 1 22 22 TRP CA C 13 58.992 0.000 . 1 . . . A 678 TRP CA . 19512 1 303 . 1 1 22 22 TRP CB C 13 29.686 0.000 . 1 . . . A 678 TRP CB . 19512 1 304 . 1 1 22 22 TRP CD1 C 13 126.813 0.000 . 1 . . . A 678 TRP CD1 . 19512 1 305 . 1 1 22 22 TRP CE3 C 13 120.401 0.000 . 1 . . . A 678 TRP CE3 . 19512 1 306 . 1 1 22 22 TRP CZ2 C 13 114.425 0.000 . 1 . . . A 678 TRP CZ2 . 19512 1 307 . 1 1 22 22 TRP CZ3 C 13 121.230 0.000 . 1 . . . A 678 TRP CZ3 . 19512 1 308 . 1 1 22 22 TRP CH2 C 13 123.863 0.000 . 1 . . . A 678 TRP CH2 . 19512 1 309 . 1 1 22 22 TRP N N 15 119.308 0.000 . 1 . . . A 678 TRP N . 19512 1 310 . 1 1 22 22 TRP NE1 N 15 129.488 0.000 . 1 . . . A 678 TRP NE1 . 19512 1 311 . 1 1 23 23 LEU H H 1 7.769 0.000 . 1 . . . A 679 LEU H . 19512 1 312 . 1 1 23 23 LEU HA H 1 3.968 0.000 . 1 . . . A 679 LEU HA . 19512 1 313 . 1 1 23 23 LEU HB2 H 1 1.515 0.000 . 2 . . . A 679 LEU HB2 . 19512 1 314 . 1 1 23 23 LEU HB3 H 1 1.329 0.000 . 2 . . . A 679 LEU HB3 . 19512 1 315 . 1 1 23 23 LEU HG H 1 1.523 0.000 . 1 . . . A 679 LEU HG . 19512 1 316 . 1 1 23 23 LEU HD11 H 1 0.811 0.000 . 2 . . . A 679 LEU HD11 . 19512 1 317 . 1 1 23 23 LEU HD12 H 1 0.811 0.000 . 2 . . . A 679 LEU HD12 . 19512 1 318 . 1 1 23 23 LEU HD13 H 1 0.811 0.000 . 2 . . . A 679 LEU HD13 . 19512 1 319 . 1 1 23 23 LEU HD21 H 1 0.726 0.000 . 2 . . . A 679 LEU HD21 . 19512 1 320 . 1 1 23 23 LEU HD22 H 1 0.726 0.000 . 2 . . . A 679 LEU HD22 . 19512 1 321 . 1 1 23 23 LEU HD23 H 1 0.726 0.000 . 2 . . . A 679 LEU HD23 . 19512 1 322 . 1 1 23 23 LEU C C 13 177.391 0.000 . 1 . . . A 679 LEU C . 19512 1 323 . 1 1 23 23 LEU CA C 13 56.758 0.000 . 1 . . . A 679 LEU CA . 19512 1 324 . 1 1 23 23 LEU CB C 13 41.751 0.000 . 1 . . . A 679 LEU CB . 19512 1 325 . 1 1 23 23 LEU CG C 13 26.904 0.000 . 1 . . . A 679 LEU CG . 19512 1 326 . 1 1 23 23 LEU CD1 C 13 25.293 0.000 . 1 . . . A 679 LEU CD1 . 19512 1 327 . 1 1 23 23 LEU CD2 C 13 23.828 0.000 . 1 . . . A 679 LEU CD2 . 19512 1 328 . 1 1 23 23 LEU N N 15 117.827 0.000 . 1 . . . A 679 LEU N . 19512 1 329 . 1 1 24 24 TRP H H 1 7.531 0.000 . 1 . . . A 680 TRP H . 19512 1 330 . 1 1 24 24 TRP HA H 1 4.343 0.000 . 1 . . . A 680 TRP HA . 19512 1 331 . 1 1 24 24 TRP HB2 H 1 3.196 0.000 . 2 . . . A 680 TRP HB2 . 19512 1 332 . 1 1 24 24 TRP HB3 H 1 3.123 0.000 . 2 . . . A 680 TRP HB3 . 19512 1 333 . 1 1 24 24 TRP HD1 H 1 7.026 0.000 . 1 . . . A 680 TRP HD1 . 19512 1 334 . 1 1 24 24 TRP HE1 H 1 10.198 0.000 . 1 . . . A 680 TRP HE1 . 19512 1 335 . 1 1 24 24 TRP HE3 H 1 7.335 0.000 . 1 . . . A 680 TRP HE3 . 19512 1 336 . 1 1 24 24 TRP HZ2 H 1 7.440 0.000 . 1 . . . A 680 TRP HZ2 . 19512 1 337 . 1 1 24 24 TRP HZ3 H 1 7.025 0.000 . 1 . . . A 680 TRP HZ3 . 19512 1 338 . 1 1 24 24 TRP HH2 H 1 7.154 0.000 . 1 . . . A 680 TRP HH2 . 19512 1 339 . 1 1 24 24 TRP C C 13 176.337 0.000 . 1 . . . A 680 TRP C . 19512 1 340 . 1 1 24 24 TRP CA C 13 58.707 0.000 . 1 . . . A 680 TRP CA . 19512 1 341 . 1 1 24 24 TRP CB C 13 29.231 0.000 . 1 . . . A 680 TRP CB . 19512 1 342 . 1 1 24 24 TRP CD1 C 13 127.125 0.000 . 1 . . . A 680 TRP CD1 . 19512 1 343 . 1 1 24 24 TRP CE3 C 13 120.873 0.000 . 1 . . . A 680 TRP CE3 . 19512 1 344 . 1 1 24 24 TRP CZ2 C 13 114.696 0.000 . 1 . . . A 680 TRP CZ2 . 19512 1 345 . 1 1 24 24 TRP CZ3 C 13 121.859 0.000 . 1 . . . A 680 TRP CZ3 . 19512 1 346 . 1 1 24 24 TRP CH2 C 13 124.307 0.000 . 1 . . . A 680 TRP CH2 . 19512 1 347 . 1 1 24 24 TRP N N 15 117.076 0.000 . 1 . . . A 680 TRP N . 19512 1 348 . 1 1 24 24 TRP NE1 N 15 129.614 0.000 . 1 . . . A 680 TRP NE1 . 19512 1 349 . 1 1 25 25 TYR H H 1 7.460 0.000 . 1 . . . A 681 TYR H . 19512 1 350 . 1 1 25 25 TYR HA H 1 4.209 0.000 . 1 . . . A 681 TYR HA . 19512 1 351 . 1 1 25 25 TYR HB2 H 1 3.009 0.000 . 2 . . . A 681 TYR HB2 . 19512 1 352 . 1 1 25 25 TYR HB3 H 1 2.867 0.000 . 2 . . . A 681 TYR HB3 . 19512 1 353 . 1 1 25 25 TYR HD1 H 1 7.104 0.000 . 1 . . . A 681 TYR HD1 . 19512 1 354 . 1 1 25 25 TYR HD2 H 1 7.104 0.000 . 1 . . . A 681 TYR HD2 . 19512 1 355 . 1 1 25 25 TYR HE1 H 1 6.831 0.000 . 1 . . . A 681 TYR HE1 . 19512 1 356 . 1 1 25 25 TYR HE2 H 1 6.831 0.000 . 1 . . . A 681 TYR HE2 . 19512 1 357 . 1 1 25 25 TYR C C 13 175.629 0.000 . 1 . . . A 681 TYR C . 19512 1 358 . 1 1 25 25 TYR CA C 13 59.465 0.000 . 1 . . . A 681 TYR CA . 19512 1 359 . 1 1 25 25 TYR CB C 13 39.070 0.000 . 1 . . . A 681 TYR CB . 19512 1 360 . 1 1 25 25 TYR CD2 C 13 133.155 0.000 . 1 . . . A 681 TYR CD2 . 19512 1 361 . 1 1 25 25 TYR CE2 C 13 118.351 0.000 . 1 . . . A 681 TYR CE2 . 19512 1 362 . 1 1 25 25 TYR N N 15 116.306 0.000 . 1 . . . A 681 TYR N . 19512 1 363 . 1 1 26 26 ILE H H 1 7.495 0.000 . 1 . . . A 682 ILE H . 19512 1 364 . 1 1 26 26 ILE HA H 1 4.158 0.000 . 1 . . . A 682 ILE HA . 19512 1 365 . 1 1 26 26 ILE HB H 1 1.962 0.000 . 1 . . . A 682 ILE HB . 19512 1 366 . 1 1 26 26 ILE HG12 H 1 1.461 0.000 . 2 . . . A 682 ILE HG12 . 19512 1 367 . 1 1 26 26 ILE HG13 H 1 1.224 0.000 . 2 . . . A 682 ILE HG13 . 19512 1 368 . 1 1 26 26 ILE HG21 H 1 0.899 0.000 . 1 . . . A 682 ILE HG21 . 19512 1 369 . 1 1 26 26 ILE HG22 H 1 0.899 0.000 . 1 . . . A 682 ILE HG22 . 19512 1 370 . 1 1 26 26 ILE HG23 H 1 0.899 0.000 . 1 . . . A 682 ILE HG23 . 19512 1 371 . 1 1 26 26 ILE HD11 H 1 0.858 0.000 . 1 . . . A 682 ILE HD11 . 19512 1 372 . 1 1 26 26 ILE HD12 H 1 0.858 0.000 . 1 . . . A 682 ILE HD12 . 19512 1 373 . 1 1 26 26 ILE HD13 H 1 0.858 0.000 . 1 . . . A 682 ILE HD13 . 19512 1 374 . 1 1 26 26 ILE C C 13 174.365 0.000 . 1 . . . A 682 ILE C . 19512 1 375 . 1 1 26 26 ILE CA C 13 61.279 0.000 . 1 . . . A 682 ILE CA . 19512 1 376 . 1 1 26 26 ILE CB C 13 38.796 0.000 . 1 . . . A 682 ILE CB . 19512 1 377 . 1 1 26 26 ILE CG1 C 13 27.288 0.000 . 1 . . . A 682 ILE CG1 . 19512 1 378 . 1 1 26 26 ILE CG2 C 13 18.124 0.000 . 1 . . . A 682 ILE CG2 . 19512 1 379 . 1 1 26 26 ILE CD1 C 13 13.730 0.000 . 1 . . . A 682 ILE CD1 . 19512 1 380 . 1 1 26 26 ILE N N 15 115.813 0.000 . 1 . . . A 682 ILE N . 19512 1 381 . 1 1 27 27 LYS H H 1 7.408 0.000 . 1 . . . A 683 LYS H . 19512 1 382 . 1 1 27 27 LYS HA H 1 4.097 0.000 . 1 . . . A 683 LYS HA . 19512 1 383 . 1 1 27 27 LYS HB2 H 1 1.755 0.000 . 2 . . . A 683 LYS HB2 . 19512 1 384 . 1 1 27 27 LYS HB3 H 1 1.674 0.000 . 2 . . . A 683 LYS HB3 . 19512 1 385 . 1 1 27 27 LYS HG2 H 1 1.371 0.000 . 1 . . . A 683 LYS HG2 . 19512 1 386 . 1 1 27 27 LYS HG3 H 1 1.371 0.000 . 1 . . . A 683 LYS HG3 . 19512 1 387 . 1 1 27 27 LYS HD2 H 1 1.615 0.000 . 1 . . . A 683 LYS HD2 . 19512 1 388 . 1 1 27 27 LYS HD3 H 1 1.615 0.000 . 1 . . . A 683 LYS HD3 . 19512 1 389 . 1 1 27 27 LYS HE2 H 1 2.904 0.000 . 1 . . . A 683 LYS HE2 . 19512 1 390 . 1 1 27 27 LYS HE3 H 1 2.904 0.000 . 1 . . . A 683 LYS HE3 . 19512 1 391 . 1 1 27 27 LYS C C 13 180.730 0.000 . 1 . . . A 683 LYS C . 19512 1 392 . 1 1 27 27 LYS CA C 13 57.752 0.000 . 1 . . . A 683 LYS CA . 19512 1 393 . 1 1 27 27 LYS CB C 13 33.869 0.000 . 1 . . . A 683 LYS CB . 19512 1 394 . 1 1 27 27 LYS CG C 13 24.718 0.000 . 1 . . . A 683 LYS CG . 19512 1 395 . 1 1 27 27 LYS CD C 13 29.272 0.000 . 1 . . . A 683 LYS CD . 19512 1 396 . 1 1 27 27 LYS CE C 13 42.120 0.000 . 1 . . . A 683 LYS CE . 19512 1 397 . 1 1 27 27 LYS N N 15 127.205 0.000 . 1 . . . A 683 LYS N . 19512 1 stop_ save_