data_30090 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30090 _Entry.Title ; Structure of the transmembrane domain of HIV-1 gp41 in bicelle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-14 _Entry.Accession_date 2016-05-14 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Dev J. . . . 30090 2 Q. Fu Q. . . . 30090 3 D. Park D. . . . 30090 4 B. Chen B. . . . 30090 5 J. Chou J. J. . . 30090 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'lipid bilayer' . 30090 'transmembrane domain' . 30090 'transmembrane trimer' . 30090 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30090 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 30090 '15N chemical shifts' 37 30090 '1H chemical shifts' 37 30090 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 . . 2016-06-24 . original BMRB . 30090 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5JYN 'BMRB Entry Tracking System' 30090 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30090 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural Basis for Membrane Anchoring of HIV-1 Envelope Spike ; _Citation.Status . _Citation.Type . _Citation.Journal_abbrev 'To be published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 J. Dev J. . . . 30090 1 2 D. Park D. . . . 30090 1 3 Q. Fu Q. . . . 30090 1 4 J. Chen J. . . . 30090 1 5 H. Ha H. H. . . 30090 1 6 F. Ghantous F. . . . 30090 1 7 T. Herrmann T. . . . 30090 1 8 W. Chang W. . . . 30090 1 9 Z. Liu Z. . . . 30090 1 10 G. Frey G. . . . 30090 1 11 M. Seaman M. S. . . 30090 1 12 B. Chen B. . . . 30090 1 13 J. Chou J. J. . . 30090 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30090 _Assembly.ID 1 _Assembly.Name 'Envelope glycoprotein gp160' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'entity_1, chain 1' 1 $entity_1 A A yes . . . . . . 30090 1 2 'entity_1, chain 2' 1 $entity_1 B B no . . . . . . 30090 1 3 'entity_1, chain 3' 1 $entity_1 C C no . . . . . . 30090 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30090 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Envelope glycoprotein gp160' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NWLWYIRIFIIIVGSLIGLR IVFAVLSLVNRVRQGYSPLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'GP41 domain residues 670-709' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4650.604 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 678 ASN . 30090 1 2 679 TRP . 30090 1 3 680 LEU . 30090 1 4 681 TRP . 30090 1 5 682 TYR . 30090 1 6 683 ILE . 30090 1 7 684 ARG . 30090 1 8 685 ILE . 30090 1 9 686 PHE . 30090 1 10 687 ILE . 30090 1 11 688 ILE . 30090 1 12 689 ILE . 30090 1 13 690 VAL . 30090 1 14 691 GLY . 30090 1 15 692 SER . 30090 1 16 693 LEU . 30090 1 17 694 ILE . 30090 1 18 695 GLY . 30090 1 19 696 LEU . 30090 1 20 697 ARG . 30090 1 21 698 ILE . 30090 1 22 699 VAL . 30090 1 23 700 PHE . 30090 1 24 701 ALA . 30090 1 25 702 VAL . 30090 1 26 703 LEU . 30090 1 27 704 SER . 30090 1 28 705 LEU . 30090 1 29 706 VAL . 30090 1 30 707 ASN . 30090 1 31 708 ARG . 30090 1 32 709 VAL . 30090 1 33 710 ARG . 30090 1 34 711 GLN . 30090 1 35 712 GLY . 30090 1 36 713 TYR . 30090 1 37 714 SER . 30090 1 38 715 PRO . 30090 1 39 716 LEU . 30090 1 40 717 SER . 30090 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 . ASN 1 1 30090 1 . TRP 2 2 30090 1 . LEU 3 3 30090 1 . TRP 4 4 30090 1 . TYR 5 5 30090 1 . ILE 6 6 30090 1 . ARG 7 7 30090 1 . ILE 8 8 30090 1 . PHE 9 9 30090 1 . ILE 10 10 30090 1 . ILE 11 11 30090 1 . ILE 12 12 30090 1 . VAL 13 13 30090 1 . GLY 14 14 30090 1 . SER 15 15 30090 1 . LEU 16 16 30090 1 . ILE 17 17 30090 1 . GLY 18 18 30090 1 . LEU 19 19 30090 1 . ARG 20 20 30090 1 . ILE 21 21 30090 1 . VAL 22 22 30090 1 . PHE 23 23 30090 1 . ALA 24 24 30090 1 . VAL 25 25 30090 1 . LEU 26 26 30090 1 . SER 27 27 30090 1 . LEU 28 28 30090 1 . VAL 29 29 30090 1 . ASN 30 30 30090 1 . ARG 31 31 30090 1 . VAL 32 32 30090 1 . ARG 33 33 30090 1 . GLN 34 34 30090 1 . GLY 35 35 30090 1 . TYR 36 36 30090 1 . SER 37 37 30090 1 . PRO 38 38 30090 1 . LEU 39 39 30090 1 . SER 40 40 30090 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 30090 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 11676 organism . 'Human immunodeficiency virus 1' viruses . . Viruses . Lentivirus . . . . . . . . . . . . env . 30090 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 30090 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 469008 Escherichia coli 'BL21 (DE3)' . . . . . pMM-LR6 . . . 30090 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30090 _Sample.ID 1 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N; 85%-2H] HIV-1 gp41 Transmembrane Domain, 60 mM regular 1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC), 120 mM regular 1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC), 25 mM regular MES, 0.1 % regular NaN3, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC)' 'natural abundance' . . . . . . 120 . . mM 3 . . . 30090 1 2 '1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC)' 'natural abundance' . . . . . . 60 . . mM 2 . . . 30090 1 3 'HIV-1 gp41 Transmembrane Domain' '[U-13C; U-15N; 85%-2H]' . . 1 $entity_1 . . 0.8 . . mM 0.1 . . . 30090 1 4 MES 'natural abundance' . . . . . . 25 . . mM 2 . . . 30090 1 5 NaN3 'natural abundance' . . . . . . 0.1 . . % 0.01 . . . 30090 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30090 _Sample.ID 2 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-13C; U-15N] HIV-1 gp41 Transmembrane Domain, 60 mM acyl chains 2H labeled 1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC), 120 mM acyl chains 2H labeled 1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC), 25 mM regular MES, 0.1 % regular NaN3, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC)' 'acyl chains 2H labeled' . . . . . . 120 . . mM 3 . . . 30090 2 2 '1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC)' 'acyl chains 2H labeled' . . . . . . 60 . . mM 2 . . . 30090 2 3 'HIV-1 gp41 Transmembrane Domain' '[U-13C; U-15N]' . . 1 $entity_1 . . 0.8 . . mM 0.1 . . . 30090 2 4 MES 'natural abundance' . . . . . . 25 . . mM 2 . . . 30090 2 5 NaN3 'natural abundance' . . . . . . 0.1 . . % 0.01 . . . 30090 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30090 _Sample.ID 3 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.4 mM [U-15N; U-2H] HIV-1 gp41 Transmembrane Domain, 0.4 mM [15% 13C] HIV-1 gp41 Transmembrane Domain, 60 mM acyl chains 2H labeled 1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC), 120 mM acyl chains 2H labeled 1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC), 25 mM regular MES, 0.1 % regular NaN3, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC)' 'acyl chains 2H labeled' . . . . . . 120 . . mM 3 . . . 30090 3 2 '1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC)' 'acyl chains 2H labeled' . . . . . . 60 . . mM 2 . . . 30090 3 3 'HIV-1 gp41 Transmembrane Domain' '[U-15N; U-2H]' . . 1 $entity_1 . . 0.4 . . mM 0.1 . . . 30090 3 4 'HIV-1 gp41 Transmembrane Domain' '[15% 13C]' . . 1 $entity_1 . . 0.4 . . mM 0.1 . . . 30090 3 5 MES 'natural abundance' . . . . . . 25 . . mM 2 . . . 30090 3 6 NaN3 'natural abundance' . . . . . . 0.1 . . % 0.01 . . . 30090 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 30090 _Sample.ID 4 _Sample.Type bicelle _Sample.Sub_type . _Sample.Details ; 0.8 mM [U-15N] HIV-1 gp41 Transmembrane Domain, 60 mM acyl chains 2H labeled 1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC), 120 mM acyl chains 2H labeled 1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC), 25 mM regular MES, 0.1 % regular NaN3, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '1,2-Dihexanoyl-sn-Glycero-3-Phosphocholine (DHPC)' 'acyl chains 2H labeled' . . . . . . 120 . . mM 3 . . . 30090 4 2 '1,2-Dimyristoyl-sn-Glycero-3-Phosphocholine (DMPC)' 'acyl chains 2H labeled' . . . . . . 60 . . mM 2 . . . 30090 4 3 'HIV-1 gp41 Transmembrane Domain' [U-15N] . . 1 $entity_1 . . 0.8 . . mM 0.1 . . . 30090 4 4 MES 'natural abundance' . . . . . . 25 . . mM 2 . . . 30090 4 5 NaN3 'natural abundance' . . . . . . 0.1 . . % 0.01 . . . 30090 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 30090 _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' 50 10 mM 30090 1 pH 6.7 0.1 pH 30090 1 pressure 1 . atm 30090 1 temperature 303 0.1 K 30090 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30090 _Software.ID 1 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30090 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30090 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30090 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30090 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30090 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30090 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30090 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30090 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30090 _Software.ID 4 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 30090 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 30090 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30090 _Software.ID 5 _Software.Name XPLOR-NIH _Software.Version 2.42 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G. Marius Clore , Guillermo Bermejo, , John Kuszewski, Charles D. Schwieters, and Nico Tjandra' . . 30090 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30090 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30090 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _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 30090 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 30090 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'cryogenic probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 30090 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AvanceII . 600 . . . 30090 1 2 NMR_spectrometer_2 Bruker AvanceII . 750 . . . 30090 1 3 NMR_spectrometer_3 Bruker AvanceIII . 900 . . . 30090 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 30090 _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 TROSY HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30090 1 2 '3D TROSY HNCOCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30090 1 3 '3D TROSY HNCACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30090 1 4 '3D TROSY HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30090 1 5 '3D 15N NOESY-TROSY-HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30090 1 6 '3D 13C NOESY-HSQC (Methyls)' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 3 $NMR_spectrometer_3 . . . . . . . . . . . . . . . . 30090 1 7 '3D 15N NOESY-TROSY-HSQC (long mixing time)' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30090 1 8 '2D 15N TROSY-HSQC for GdDOTA titration' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30090 1 9 '3D 15N NOESY-TROSY-HSQC (short mixing time)' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30090 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30090 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.25144953 . . . . . 30090 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30090 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30090 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30090 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 TROSY HNCA' . . . 30090 1 2 '3D TROSY HNCOCA' . . . 30090 1 3 '3D TROSY HNCACO' . . . 30090 1 4 '3D TROSY HNCO' . . . 30090 1 5 '3D 15N NOESY-TROSY-HSQC' . . . 30090 1 9 '3D 15N NOESY-TROSY-HSQC (short mixing time)' . . . 30090 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30090 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 2 2 TRP C C 13 177.26 0.001 . 1 . . . A 678 TRP C . 30090 1 2 . 1 1 2 2 TRP CA C 13 59.49 0.002 . 1 . . . A 678 TRP CA . 30090 1 3 . 1 1 3 3 LEU H H 1 7.81 0.002 . 1 . . . A 679 LEU H . 30090 1 4 . 1 1 3 3 LEU C C 13 178.38 0.001 . 1 . . . A 679 LEU C . 30090 1 5 . 1 1 3 3 LEU CA C 13 57.07 0.002 . 1 . . . A 679 LEU CA . 30090 1 6 . 1 1 3 3 LEU N N 15 119.64 0.010 . 1 . . . A 679 LEU N . 30090 1 7 . 1 1 4 4 TRP H H 1 7.82 0.002 . 1 . . . A 680 TRP H . 30090 1 8 . 1 1 4 4 TRP C C 13 175.25 0.001 . 1 . . . A 680 TRP C . 30090 1 9 . 1 1 4 4 TRP CA C 13 60.46 0.002 . 1 . . . A 680 TRP CA . 30090 1 10 . 1 1 4 4 TRP N N 15 120.61 0.010 . 1 . . . A 680 TRP N . 30090 1 11 . 1 1 5 5 TYR H H 1 7.82 0.002 . 1 . . . A 681 TYR H . 30090 1 12 . 1 1 5 5 TYR C C 13 177.63 0.001 . 1 . . . A 681 TYR C . 30090 1 13 . 1 1 5 5 TYR CA C 13 60.27 0.002 . 1 . . . A 681 TYR CA . 30090 1 14 . 1 1 5 5 TYR N N 15 116.01 0.010 . 1 . . . A 681 TYR N . 30090 1 15 . 1 1 6 6 ILE H H 1 8.15 0.002 . 1 . . . A 682 ILE H . 30090 1 16 . 1 1 6 6 ILE C C 13 176.82 0.001 . 1 . . . A 682 ILE C . 30090 1 17 . 1 1 6 6 ILE CA C 13 63.89 0.002 . 1 . . . A 682 ILE CA . 30090 1 18 . 1 1 6 6 ILE N N 15 118.31 0.010 . 1 . . . A 682 ILE N . 30090 1 19 . 1 1 7 7 ARG H H 1 8.10 0.002 . 1 . . . A 683 ARG H . 30090 1 20 . 1 1 7 7 ARG C C 13 177.34 0.001 . 1 . . . A 683 ARG C . 30090 1 21 . 1 1 7 7 ARG CA C 13 59.69 0.002 . 1 . . . A 683 ARG CA . 30090 1 22 . 1 1 7 7 ARG N N 15 120.08 0.010 . 1 . . . A 683 ARG N . 30090 1 23 . 1 1 8 8 ILE H H 1 7.86 0.002 . 1 . . . A 684 ILE H . 30090 1 24 . 1 1 8 8 ILE C C 13 176.90 0.001 . 1 . . . A 684 ILE C . 30090 1 25 . 1 1 8 8 ILE CA C 13 63.22 0.002 . 1 . . . A 684 ILE CA . 30090 1 26 . 1 1 8 8 ILE N N 15 117.25 0.010 . 1 . . . A 684 ILE N . 30090 1 27 . 1 1 9 9 PHE H H 1 8.25 0.002 . 1 . . . A 685 PHE H . 30090 1 28 . 1 1 9 9 PHE C C 13 176.16 0.001 . 1 . . . A 685 PHE C . 30090 1 29 . 1 1 9 9 PHE CA C 13 61.14 0.002 . 1 . . . A 685 PHE CA . 30090 1 30 . 1 1 9 9 PHE N N 15 120.44 0.010 . 1 . . . A 685 PHE N . 30090 1 31 . 1 1 10 10 ILE H H 1 8.42 0.002 . 1 . . . A 686 ILE H . 30090 1 32 . 1 1 10 10 ILE C C 13 177.33 0.001 . 1 . . . A 686 ILE C . 30090 1 33 . 1 1 10 10 ILE CA C 13 64.24 0.002 . 1 . . . A 686 ILE CA . 30090 1 34 . 1 1 10 10 ILE N N 15 118.22 0.010 . 1 . . . A 686 ILE N . 30090 1 35 . 1 1 11 11 ILE H H 1 8.12 0.002 . 1 . . . A 687 ILE H . 30090 1 36 . 1 1 11 11 ILE C C 13 178.40 0.001 . 1 . . . A 687 ILE C . 30090 1 37 . 1 1 11 11 ILE CA C 13 64.67 0.002 . 1 . . . A 687 ILE CA . 30090 1 38 . 1 1 11 11 ILE N N 15 120.08 0.010 . 1 . . . A 687 ILE N . 30090 1 39 . 1 1 12 12 ILE H H 1 8.54 0.002 . 1 . . . A 688 ILE H . 30090 1 40 . 1 1 12 12 ILE C C 13 176.78 0.001 . 1 . . . A 688 ILE C . 30090 1 41 . 1 1 12 12 ILE CA C 13 65.29 0.002 . 1 . . . A 688 ILE CA . 30090 1 42 . 1 1 12 12 ILE N N 15 122.03 0.010 . 1 . . . A 688 ILE N . 30090 1 43 . 1 1 13 13 VAL H H 1 8.40 0.002 . 1 . . . A 689 VAL H . 30090 1 44 . 1 1 13 13 VAL C C 13 177.59 0.001 . 1 . . . A 689 VAL C . 30090 1 45 . 1 1 13 13 VAL CA C 13 66.32 0.002 . 1 . . . A 689 VAL CA . 30090 1 46 . 1 1 13 13 VAL N N 15 118.58 0.010 . 1 . . . A 689 VAL N . 30090 1 47 . 1 1 14 14 GLY H H 1 8.87 0.002 . 1 . . . A 690 GLY H . 30090 1 48 . 1 1 14 14 GLY C C 13 174.80 0.001 . 1 . . . A 690 GLY C . 30090 1 49 . 1 1 14 14 GLY CA C 13 46.62 0.002 . 1 . . . A 690 GLY CA . 30090 1 50 . 1 1 14 14 GLY N N 15 107.06 0.010 . 1 . . . A 690 GLY N . 30090 1 51 . 1 1 15 15 SER H H 1 8.16 0.002 . 1 . . . A 691 SER H . 30090 1 52 . 1 1 15 15 SER C C 13 174.98 0.001 . 1 . . . A 691 SER C . 30090 1 53 . 1 1 15 15 SER CA C 13 62.73 0.002 . 1 . . . A 691 SER CA . 30090 1 54 . 1 1 15 15 SER N N 15 118.22 0.010 . 1 . . . A 691 SER N . 30090 1 55 . 1 1 16 16 LEU H H 1 7.93 0.002 . 1 . . . A 692 LEU H . 30090 1 56 . 1 1 16 16 LEU C C 13 178.33 0.001 . 1 . . . A 692 LEU C . 30090 1 57 . 1 1 16 16 LEU CA C 13 57.31 0.002 . 1 . . . A 692 LEU CA . 30090 1 58 . 1 1 16 16 LEU N N 15 121.77 0.010 . 1 . . . A 692 LEU N . 30090 1 59 . 1 1 17 17 ILE H H 1 8.15 0.002 . 1 . . . A 693 ILE H . 30090 1 60 . 1 1 17 17 ILE C C 13 177.65 0.001 . 1 . . . A 693 ILE C . 30090 1 61 . 1 1 17 17 ILE CA C 13 64.08 0.002 . 1 . . . A 693 ILE CA . 30090 1 62 . 1 1 17 17 ILE N N 15 118.58 0.010 . 1 . . . A 693 ILE N . 30090 1 63 . 1 1 18 18 GLY H H 1 8.61 0.002 . 1 . . . A 694 GLY H . 30090 1 64 . 1 1 18 18 GLY C C 13 174.51 0.001 . 1 . . . A 694 GLY C . 30090 1 65 . 1 1 18 18 GLY CA C 13 46.84 0.002 . 1 . . . A 694 GLY CA . 30090 1 66 . 1 1 18 18 GLY N N 15 107.59 0.010 . 1 . . . A 694 GLY N . 30090 1 67 . 1 1 19 19 LEU H H 1 8.51 0.002 . 1 . . . A 695 LEU H . 30090 1 68 . 1 1 19 19 LEU C C 13 177.60 0.001 . 1 . . . A 695 LEU C . 30090 1 69 . 1 1 19 19 LEU CA C 13 57.10 0.002 . 1 . . . A 695 LEU CA . 30090 1 70 . 1 1 19 19 LEU N N 15 121.24 0.010 . 1 . . . A 695 LEU N . 30090 1 71 . 1 1 20 20 ARG H H 1 8.01 0.002 . 1 . . . A 696 ARG H . 30090 1 72 . 1 1 20 20 ARG C C 13 179.05 0.001 . 1 . . . A 696 ARG C . 30090 1 73 . 1 1 20 20 ARG CA C 13 58.14 0.002 . 1 . . . A 696 ARG CA . 30090 1 74 . 1 1 20 20 ARG N N 15 119.11 0.010 . 1 . . . A 696 ARG N . 30090 1 75 . 1 1 21 21 ILE H H 1 8.26 0.002 . 1 . . . A 697 ILE H . 30090 1 76 . 1 1 21 21 ILE C C 13 176.85 0.001 . 1 . . . A 697 ILE C . 30090 1 77 . 1 1 21 21 ILE CA C 13 64.67 0.002 . 1 . . . A 697 ILE CA . 30090 1 78 . 1 1 21 21 ILE N N 15 120.26 0.010 . 1 . . . A 697 ILE N . 30090 1 79 . 1 1 22 22 VAL H H 1 8.35 0.002 . 1 . . . A 698 VAL H . 30090 1 80 . 1 1 22 22 VAL C C 13 177.25 0.001 . 1 . . . A 698 VAL C . 30090 1 81 . 1 1 22 22 VAL CA C 13 66.63 0.002 . 1 . . . A 698 VAL CA . 30090 1 82 . 1 1 22 22 VAL N N 15 120.08 0.010 . 1 . . . A 698 VAL N . 30090 1 83 . 1 1 23 23 PHE H H 1 8.52 0.002 . 1 . . . A 699 PHE H . 30090 1 84 . 1 1 23 23 PHE C C 13 177.60 0.001 . 1 . . . A 699 PHE C . 30090 1 85 . 1 1 23 23 PHE CA C 13 60.94 0.002 . 1 . . . A 699 PHE CA . 30090 1 86 . 1 1 23 23 PHE N N 15 117.96 0.010 . 1 . . . A 699 PHE N . 30090 1 87 . 1 1 24 24 ALA H H 1 8.15 0.002 . 1 . . . A 700 ALA H . 30090 1 88 . 1 1 24 24 ALA C C 13 180.08 0.001 . 1 . . . A 700 ALA C . 30090 1 89 . 1 1 24 24 ALA CA C 13 54.29 0.002 . 1 . . . A 700 ALA CA . 30090 1 90 . 1 1 24 24 ALA N N 15 123.10 0.010 . 1 . . . A 700 ALA N . 30090 1 91 . 1 1 25 25 VAL H H 1 8.42 0.002 . 1 . . . A 701 VAL H . 30090 1 92 . 1 1 25 25 VAL C C 13 177.13 0.001 . 1 . . . A 701 VAL C . 30090 1 93 . 1 1 25 25 VAL CA C 13 65.90 0.002 . 1 . . . A 701 VAL CA . 30090 1 94 . 1 1 25 25 VAL N N 15 118.84 0.010 . 1 . . . A 701 VAL N . 30090 1 95 . 1 1 26 26 LEU H H 1 8.45 0.002 . 1 . . . A 702 LEU H . 30090 1 96 . 1 1 26 26 LEU C C 13 178.37 0.001 . 1 . . . A 702 LEU C . 30090 1 97 . 1 1 26 26 LEU CA C 13 57.31 0.002 . 1 . . . A 702 LEU CA . 30090 1 98 . 1 1 26 26 LEU N N 15 119.46 0.010 . 1 . . . A 702 LEU N . 30090 1 99 . 1 1 27 27 SER H H 1 8.14 0.002 . 1 . . . A 703 SER H . 30090 1 100 . 1 1 27 27 SER C C 13 176.38 0.001 . 1 . . . A 703 SER C . 30090 1 101 . 1 1 27 27 SER CA C 13 60.94 0.002 . 1 . . . A 703 SER CA . 30090 1 102 . 1 1 27 27 SER N N 15 114.50 0.010 . 1 . . . A 703 SER N . 30090 1 103 . 1 1 28 28 LEU H H 1 7.72 0.002 . 1 . . . A 704 LEU H . 30090 1 104 . 1 1 28 28 LEU C C 13 178.05 0.001 . 1 . . . A 704 LEU C . 30090 1 105 . 1 1 28 28 LEU CA C 13 57.31 0.002 . 1 . . . A 704 LEU CA . 30090 1 106 . 1 1 28 28 LEU N N 15 122.83 0.010 . 1 . . . A 704 LEU N . 30090 1 107 . 1 1 29 29 VAL H H 1 8.33 0.002 . 1 . . . A 705 VAL H . 30090 1 108 . 1 1 29 29 VAL C C 13 177.05 0.001 . 1 . . . A 705 VAL C . 30090 1 109 . 1 1 29 29 VAL CA C 13 65.70 0.002 . 1 . . . A 705 VAL CA . 30090 1 110 . 1 1 29 29 VAL N N 15 118.40 0.010 . 1 . . . A 705 VAL N . 30090 1 111 . 1 1 30 30 ASN H H 1 8.18 0.002 . 1 . . . A 706 ASN H . 30090 1 112 . 1 1 30 30 ASN C C 13 176.62 0.001 . 1 . . . A 706 ASN C . 30090 1 113 . 1 1 30 30 ASN CA C 13 55.45 0.002 . 1 . . . A 706 ASN CA . 30090 1 114 . 1 1 30 30 ASN N N 15 117.51 0.010 . 1 . . . A 706 ASN N . 30090 1 115 . 1 1 31 31 ARG H H 1 7.92 0.002 . 1 . . . A 707 ARG H . 30090 1 116 . 1 1 31 31 ARG C C 13 178.57 0.001 . 1 . . . A 707 ARG C . 30090 1 117 . 1 1 31 31 ARG CA C 13 58.14 0.002 . 1 . . . A 707 ARG CA . 30090 1 118 . 1 1 31 31 ARG N N 15 119.29 0.010 . 1 . . . A 707 ARG N . 30090 1 119 . 1 1 32 32 VAL H H 1 8.14 0.002 . 1 . . . A 708 VAL H . 30090 1 120 . 1 1 32 32 VAL C C 13 178.01 0.001 . 1 . . . A 708 VAL C . 30090 1 121 . 1 1 32 32 VAL CA C 13 64.36 0.002 . 1 . . . A 708 VAL CA . 30090 1 122 . 1 1 32 32 VAL N N 15 119.38 0.010 . 1 . . . A 708 VAL N . 30090 1 123 . 1 1 33 33 ARG H H 1 8.23 0.002 . 1 . . . A 709 ARG H . 30090 1 124 . 1 1 33 33 ARG C C 13 177.08 0.001 . 1 . . . A 709 ARG C . 30090 1 125 . 1 1 33 33 ARG CA C 13 57.72 0.002 . 1 . . . A 709 ARG CA . 30090 1 126 . 1 1 33 33 ARG N N 15 120.17 0.010 . 1 . . . A 709 ARG N . 30090 1 127 . 1 1 34 34 GLN H H 1 7.80 0.002 . 1 . . . A 710 GLN H . 30090 1 128 . 1 1 34 34 GLN C C 13 176.34 0.001 . 1 . . . A 710 GLN C . 30090 1 129 . 1 1 34 34 GLN CA C 13 55.92 0.002 . 1 . . . A 710 GLN CA . 30090 1 130 . 1 1 34 34 GLN N N 15 117.43 0.010 . 1 . . . A 710 GLN N . 30090 1 131 . 1 1 35 35 GLY H H 1 7.89 0.002 . 1 . . . A 711 GLY H . 30090 1 132 . 1 1 35 35 GLY C C 13 173.35 0.001 . 1 . . . A 711 GLY C . 30090 1 133 . 1 1 35 35 GLY CA C 13 44.51 0.002 . 1 . . . A 711 GLY CA . 30090 1 134 . 1 1 35 35 GLY N N 15 107.77 0.010 . 1 . . . A 711 GLY N . 30090 1 135 . 1 1 36 36 TYR H H 1 7.89 0.002 . 1 . . . A 712 TYR H . 30090 1 136 . 1 1 36 36 TYR C C 13 174.74 0.001 . 1 . . . A 712 TYR C . 30090 1 137 . 1 1 36 36 TYR CA C 13 57.00 0.002 . 1 . . . A 712 TYR CA . 30090 1 138 . 1 1 36 36 TYR N N 15 120.44 0.010 . 1 . . . A 712 TYR N . 30090 1 139 . 1 1 37 37 SER H H 1 8.06 0.002 . 1 . . . A 713 SER H . 30090 1 140 . 1 1 37 37 SER C C 13 172.40 0.001 . 1 . . . A 713 SER C . 30090 1 141 . 1 1 37 37 SER CA C 13 54.93 0.002 . 1 . . . A 713 SER CA . 30090 1 142 . 1 1 37 37 SER N N 15 118.58 0.010 . 1 . . . A 713 SER N . 30090 1 143 . 1 1 38 38 PRO C C 13 176.01 0.001 . 1 . . . A 714 PRO C . 30090 1 144 . 1 1 39 39 LEU H H 1 8.12 0.002 . 1 . . . A 715 LEU H . 30090 1 145 . 1 1 39 39 LEU C C 13 175.94 0.001 . 1 . . . A 715 LEU C . 30090 1 146 . 1 1 39 39 LEU N N 15 120.44 0.010 . 1 . . . A 715 LEU N . 30090 1 147 . 1 1 40 40 SER H H 1 7.64 0.002 . 1 . . . A 716 SER H . 30090 1 148 . 1 1 40 40 SER C C 13 177.94 0.001 . 1 . . . A 716 SER C . 30090 1 149 . 1 1 40 40 SER N N 15 121.32 0.010 . 1 . . . A 716 SER N . 30090 1 stop_ save_