data_19750 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19750 _Entry.Title ; Solution NMR structure of gp41 ectodomain monomer on a DPC micelle ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-23 _Entry.Accession_date 2014-01-23 _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 Julien Roche . . . 19750 2 John Louis . M. . 19750 3 Alexander Grishaev . . . 19750 4 Jinfa Ying . . . 19750 5 Adriaan Bax . . . 19750 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' . 19750 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CoreS . 19750 'gp41 ectodomain' . 19750 'HIV-1 ENV' . 19750 'membrane fusion' . 19750 pre-hairpin . 19750 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19750 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 195 19750 '15N chemical shifts' 68 19750 '1H chemical shifts' 125 19750 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 . . 2014-04-15 2014-01-23 update BMRB 'update entry citation' 19750 1 . . 2014-02-17 2014-01-23 original author 'original release' 19750 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MK3 'BMRB Entry Tracking System' 19750 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19750 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24550514 _Citation.Full_citation . _Citation.Title 'Dissociation of the trimeric gp41 ectodomain at the lipid-water interface suggests an active role in HIV-1 Env-mediated membrane fusion.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 111 _Citation.Journal_issue 9 _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 3425 _Citation.Page_last 3430 _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 Julien Roche . . . 19750 1 2 John Louis . M. . 19750 1 3 Alexander Grishaev . . . 19750 1 4 Jinfa Ying . . . 19750 1 5 Adriaan Bax . . . 19750 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19750 _Assembly.ID 1 _Assembly.Name 'gp41 ectodomain monomer on a DPC micelle' _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 'gp41 ectodomain monomer' 1 $entity A . yes native no no . . . 19750 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19750 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMSGIVQQQNNLLRAIEA QQHLLQLTVWGIKQLQARSG GRGGWMEWDREINNYTSLIH SLIEESQNQQEK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7879.830 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1DF4 . "Interactions Between Hiv-1 Gp41 Core And Detergents And Their Implications For Membrane Fusion" . . . . . 94.44 68 100.00 100.00 1.63e-38 . . . . 19750 1 2 no PDB 1DF5 . "Interactions Between Hiv-1 Gp41 Core And Detergents And Their Implications For Membrane Fusion" . . . . . 94.44 68 100.00 100.00 1.63e-38 . . . . 19750 1 3 no PDB 1DLB . "Helical Interactions In The Hiv-1 Gp41 Core Reveals Structural Basis For The Inhibitory Activity Of Gp41 Peptides" . . . . . 94.44 68 98.53 98.53 1.98e-37 . . . . 19750 1 4 no PDB 1I5X . "Hiv-1 Gp41 Core" . . . . . 94.44 68 98.53 98.53 1.39e-37 . . . . 19750 1 5 no PDB 1I5Y . "Hiv-1 Gp41 Core" . . . . . 94.44 68 98.53 98.53 7.06e-38 . . . . 19750 1 6 no PDB 1K33 . "Crystal Structure Analysis Of The Gp41 Core Mutant" . . . . . 94.44 68 98.53 98.53 8.31e-38 . . . . 19750 1 7 no PDB 1K34 . "Crystal Structure Analysis Of Gp41 Core Mutant" . . . . . 94.44 68 98.53 98.53 8.31e-38 . . . . 19750 1 8 no PDB 1QR8 . "Inhibition Of Hiv-1 Infectivity By The Gp41 Core: Role Of A Conserved Hydrophobic Cavity In Membrane Fusion" . . . . . 94.44 68 98.53 98.53 4.68e-37 . . . . 19750 1 9 no PDB 1QR9 . "Inhibition Of Hiv-1 Infectivity By The Gp41 Core: Role Of A Conserved Hydrophobic Cavity In Membrane Fusion" . . . . . 94.44 68 98.53 98.53 9.17e-38 . . . . 19750 1 10 no PDB 1SZT . "Atomic Structure Of A Thermostable Subdomain Of Hiv-1 Gp41" . . . . . 94.44 68 100.00 100.00 1.63e-38 . . . . 19750 1 11 no PDB 2MK3 . "Solution Nmr Structure Of Gp41 Ectodomain Monomer On A Dpc Micelle" . . . . . 100.00 72 100.00 100.00 7.85e-42 . . . . 19750 1 12 no PDB 2OT5 . "Crystal Structure Of The Hiv Gp41 Core With The Enfuvirtide Resistance Mutation N43d" . . . . . 94.44 68 98.53 100.00 5.38e-38 . . . . 19750 1 13 no PDB 3CP1 . "Structure Of A Longer Thermalstable Core Domain Of Hiv-1 Gp41 Containing The Enfuvirtide Resistance Mutation N43d" . . . . . 95.83 86 97.10 100.00 1.48e-38 . . . . 19750 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 -3 GLY . 19750 1 2 -2 SER . 19750 1 3 -1 HIS . 19750 1 4 0 MET . 19750 1 5 1 SER . 19750 1 6 2 GLY . 19750 1 7 3 ILE . 19750 1 8 4 VAL . 19750 1 9 5 GLN . 19750 1 10 6 GLN . 19750 1 11 7 GLN . 19750 1 12 8 ASN . 19750 1 13 9 ASN . 19750 1 14 10 LEU . 19750 1 15 11 LEU . 19750 1 16 12 ARG . 19750 1 17 13 ALA . 19750 1 18 14 ILE . 19750 1 19 15 GLU . 19750 1 20 16 ALA . 19750 1 21 17 GLN . 19750 1 22 18 GLN . 19750 1 23 19 HIS . 19750 1 24 20 LEU . 19750 1 25 21 LEU . 19750 1 26 22 GLN . 19750 1 27 23 LEU . 19750 1 28 24 THR . 19750 1 29 25 VAL . 19750 1 30 26 TRP . 19750 1 31 27 GLY . 19750 1 32 28 ILE . 19750 1 33 29 LYS . 19750 1 34 30 GLN . 19750 1 35 31 LEU . 19750 1 36 32 GLN . 19750 1 37 33 ALA . 19750 1 38 34 ARG . 19750 1 39 35 SER . 19750 1 40 36 GLY . 19750 1 41 37 GLY . 19750 1 42 38 ARG . 19750 1 43 39 GLY . 19750 1 44 40 GLY . 19750 1 45 41 TRP . 19750 1 46 42 MET . 19750 1 47 43 GLU . 19750 1 48 44 TRP . 19750 1 49 45 ASP . 19750 1 50 46 ARG . 19750 1 51 47 GLU . 19750 1 52 48 ILE . 19750 1 53 49 ASN . 19750 1 54 50 ASN . 19750 1 55 51 TYR . 19750 1 56 52 THR . 19750 1 57 53 SER . 19750 1 58 54 LEU . 19750 1 59 55 ILE . 19750 1 60 56 HIS . 19750 1 61 57 SER . 19750 1 62 58 LEU . 19750 1 63 59 ILE . 19750 1 64 60 GLU . 19750 1 65 61 GLU . 19750 1 66 62 SER . 19750 1 67 63 GLN . 19750 1 68 64 ASN . 19750 1 69 65 GLN . 19750 1 70 66 GLN . 19750 1 71 67 GLU . 19750 1 72 68 LYS . 19750 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 . GLY 1 1 19750 1 . SER 2 2 19750 1 . HIS 3 3 19750 1 . MET 4 4 19750 1 . SER 5 5 19750 1 . GLY 6 6 19750 1 . ILE 7 7 19750 1 . VAL 8 8 19750 1 . GLN 9 9 19750 1 . GLN 10 10 19750 1 . GLN 11 11 19750 1 . ASN 12 12 19750 1 . ASN 13 13 19750 1 . LEU 14 14 19750 1 . LEU 15 15 19750 1 . ARG 16 16 19750 1 . ALA 17 17 19750 1 . ILE 18 18 19750 1 . GLU 19 19 19750 1 . ALA 20 20 19750 1 . GLN 21 21 19750 1 . GLN 22 22 19750 1 . HIS 23 23 19750 1 . LEU 24 24 19750 1 . LEU 25 25 19750 1 . GLN 26 26 19750 1 . LEU 27 27 19750 1 . THR 28 28 19750 1 . VAL 29 29 19750 1 . TRP 30 30 19750 1 . GLY 31 31 19750 1 . ILE 32 32 19750 1 . LYS 33 33 19750 1 . GLN 34 34 19750 1 . LEU 35 35 19750 1 . GLN 36 36 19750 1 . ALA 37 37 19750 1 . ARG 38 38 19750 1 . SER 39 39 19750 1 . GLY 40 40 19750 1 . GLY 41 41 19750 1 . ARG 42 42 19750 1 . GLY 43 43 19750 1 . GLY 44 44 19750 1 . TRP 45 45 19750 1 . MET 46 46 19750 1 . GLU 47 47 19750 1 . TRP 48 48 19750 1 . ASP 49 49 19750 1 . ARG 50 50 19750 1 . GLU 51 51 19750 1 . ILE 52 52 19750 1 . ASN 53 53 19750 1 . ASN 54 54 19750 1 . TYR 55 55 19750 1 . THR 56 56 19750 1 . SER 57 57 19750 1 . LEU 58 58 19750 1 . ILE 59 59 19750 1 . HIS 60 60 19750 1 . SER 61 61 19750 1 . LEU 62 62 19750 1 . ILE 63 63 19750 1 . GLU 64 64 19750 1 . GLU 65 65 19750 1 . SER 66 66 19750 1 . GLN 67 67 19750 1 . ASN 68 68 19750 1 . GLN 69 69 19750 1 . GLN 70 70 19750 1 . GLU 71 71 19750 1 . LYS 72 72 19750 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 19750 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 11676 virus . 'Human immunodeficiency virus 1' HIV-1 . . Viruses . Lentivirus . . . . . . . . . . . . . . . . . . . . . . 19750 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 19750 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET15b . . . . . . 19750 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Isotropic_sample _Sample.Sf_category sample _Sample.Sf_framecode Isotropic_sample _Sample.Entry_ID 19750 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'triple labelled (2H/15N/13C) CoreS sample (gp41 ectodomain construct:S546-R579-SGGRG-W628-K655) in solution containing 100 mM DPC' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 DPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 19750 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19750 1 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19750 1 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 19750 1 5 'gp41 ectodomain monomer' '[U-2H; U-15N; U-13C]' . . 1 $entity . . . . . . . . . . 19750 1 stop_ save_ save_Aligned_sample _Sample.Sf_category sample _Sample.Sf_framecode Aligned_sample _Sample.Entry_ID 19750 _Sample.ID 2 _Sample.Type 'gel solution' _Sample.Sub_type . _Sample.Details 'triple labelled (2H/15/13C) CoreS sample in 5.5% acrylamide gel containing 30% cationic DADMAC-acrylamide copolymer. Compressed from 6 mm to 4.1 mm.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 DPC '[U-99% 2H]' . . . . . . 100 . . mM . . . . 19750 2 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19750 2 3 H2O 'natural abundance' . . . . . . 93 . . % . . . . 19750 2 4 D2O 'natural abundance' . . . . . . 7 . . % . . . . 19750 2 5 'gp41 ectodomain monomer' '[U-2H; U-15N; U-13C]' . . 1 $entity . . . . . . . . . . 19750 2 6 'acrylamide gel' 'natural abundance' . . . . . . 5.5 . . % . . . . 19750 2 7 'cationic DADMAC-acrylamide copolymer' 'natural abundance' . . . . . . 30 . . % . . . . 19750 2 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 19750 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.05 . M 19750 1 pH 4.0 . pH 19750 1 pressure 1 . atm 19750 1 temperature 310 . K 19750 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19750 _Software.ID 1 _Software.Name X-PLOR_NIH _Software.Version 2.34 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19750 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19750 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19750 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19750 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19750 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 19750 _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 19750 _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 . 600 . . . 19750 1 2 spectrometer_2 Bruker Avance . 800 . . . 19750 1 3 spectrometer_3 Bruker Avance . 900 . . . 19750 1 4 spectrometer_4 Bruker Avance . 500 . . . 19750 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 19750 _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 HNCACB' no . . . . . . . . . . 1 $Isotropic_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19750 1 2 '3D HNCO' no . . . . . . . . . . 1 $Isotropic_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19750 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $Isotropic_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19750 1 4 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $Isotropic_sample isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19750 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $Isotropic_sample isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 19750 1 6 '2D 1H-15N Artsy' no . . . . . . . . . . 2 $Aligned_sample anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19750 1 7 '2D 1H-15N Trosy-HSQC' no . . . . . . . . . . 2 $Aligned_sample anisotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19750 1 8 '3D HNCO' no . . . . . . . . . . 2 $Aligned_sample anisotropic . . 1 $sample_conditions_1 . . . 4 $spectrometer_4 . . . . . . . . . . . . . . . . 19750 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 19750 _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 . . . . . . . . . 19750 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19750 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19750 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 19750 _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 HNCACB' . . . 19750 1 2 '3D HNCO' . . . 19750 1 4 '3D HCCH-TOCSY' . . . 19750 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 5 5 SER HA H 1 4.321 . . . . . . A 1 SER HA . 19750 1 2 . 1 1 5 5 SER H H 1 8.171 . . . . . . A 1 SER H1 . 19750 1 3 . 1 1 5 5 SER C C 13 175.43 . . . . . . A 1 SER C . 19750 1 4 . 1 1 5 5 SER CA C 13 59.11 . . . . . . A 1 SER CA . 19750 1 5 . 1 1 5 5 SER CB C 13 62.91 . . . . . . A 1 SER CB . 19750 1 6 . 1 1 5 5 SER N N 15 116.54 . . . . . . A 1 SER N . 19750 1 7 . 1 1 6 6 GLY H H 1 8.294 . . . . . . A 2 GLY H . 19750 1 8 . 1 1 6 6 GLY C C 13 174.89 . . . . . . A 2 GLY C . 19750 1 9 . 1 1 6 6 GLY CA C 13 45.55 . . . . . . A 2 GLY CA . 19750 1 10 . 1 1 6 6 GLY N N 15 110.89 . . . . . . A 2 GLY N . 19750 1 11 . 1 1 7 7 ILE H H 1 7.861 . . . . . . A 3 ILE H . 19750 1 12 . 1 1 7 7 ILE HA H 1 4.032 . . . . . . A 3 ILE HA . 19750 1 13 . 1 1 7 7 ILE C C 13 176.74 . . . . . . A 3 ILE C . 19750 1 14 . 1 1 7 7 ILE CA C 13 62.24 . . . . . . A 3 ILE CA . 19750 1 15 . 1 1 7 7 ILE CB C 13 37.46 . . . . . . A 3 ILE CB . 19750 1 16 . 1 1 7 7 ILE N N 15 120.80 . . . . . . A 3 ILE N . 19750 1 17 . 1 1 8 8 VAL H H 1 7.857 . . . . . . A 4 VAL H . 19750 1 18 . 1 1 8 8 VAL HA H 1 3.883 . . . . . . A 4 VAL HA . 19750 1 19 . 1 1 8 8 VAL C C 13 176.99 . . . . . . A 4 VAL C . 19750 1 20 . 1 1 8 8 VAL CA C 13 63.62 . . . . . . A 4 VAL CA . 19750 1 21 . 1 1 8 8 VAL CB C 13 31.17 . . . . . . A 4 VAL CB . 19750 1 22 . 1 1 8 8 VAL N N 15 121.09 . . . . . . A 4 VAL N . 19750 1 23 . 1 1 9 9 GLN H H 1 8.051 . . . . . . A 5 GLN H . 19750 1 24 . 1 1 9 9 GLN HA H 1 4.235 . . . . . . A 5 GLN HA . 19750 1 25 . 1 1 9 9 GLN C C 13 176.96 . . . . . . A 5 GLN C . 19750 1 26 . 1 1 9 9 GLN CA C 13 56.75 . . . . . . A 5 GLN CA . 19750 1 27 . 1 1 9 9 GLN CB C 13 28.25 . . . . . . A 5 GLN CB . 19750 1 28 . 1 1 9 9 GLN N N 15 121.38 . . . . . . A 5 GLN N . 19750 1 29 . 1 1 10 10 GLN H H 1 8.018 . . . . . . A 6 GLN H . 19750 1 30 . 1 1 10 10 GLN HA H 1 4.368 . . . . . . A 6 GLN HA . 19750 1 31 . 1 1 10 10 GLN C C 13 176.72 . . . . . . A 6 GLN C . 19750 1 32 . 1 1 10 10 GLN CA C 13 56.12 . . . . . . A 6 GLN CA . 19750 1 33 . 1 1 10 10 GLN CB C 13 28.22 . . . . . . A 6 GLN CB . 19750 1 34 . 1 1 10 10 GLN N N 15 119.48 . . . . . . A 6 GLN N . 19750 1 35 . 1 1 11 11 GLN H H 1 8.151 . . . . . . A 7 GLN H . 19750 1 36 . 1 1 11 11 GLN HA H 1 4.189 . . . . . . A 7 GLN HA . 19750 1 37 . 1 1 11 11 GLN C C 13 176.18 . . . . . . A 7 GLN C . 19750 1 38 . 1 1 11 11 GLN CA C 13 56.85 . . . . . . A 7 GLN CA . 19750 1 39 . 1 1 11 11 GLN CB C 13 28.08 . . . . . . A 7 GLN CB . 19750 1 40 . 1 1 11 11 GLN N N 15 120.36 . . . . . . A 7 GLN N . 19750 1 41 . 1 1 12 12 ASN H H 1 8.256 . . . . . . A 8 ASN H . 19750 1 42 . 1 1 12 12 ASN HA H 1 4.452 . . . . . . A 8 ASN HA . 19750 1 43 . 1 1 12 12 ASN C C 13 176.30 . . . . . . A 8 ASN C . 19750 1 44 . 1 1 12 12 ASN CA C 13 54.80 . . . . . . A 8 ASN CA . 19750 1 45 . 1 1 12 12 ASN CB C 13 38.20 . . . . . . A 8 ASN CB . 19750 1 46 . 1 1 12 12 ASN N N 15 119.23 . . . . . . A 8 ASN N . 19750 1 47 . 1 1 13 13 ASN H H 1 8.319 . . . . . . A 9 ASN H . 19750 1 48 . 1 1 13 13 ASN C C 13 177.15 . . . . . . A 9 ASN C . 19750 1 49 . 1 1 13 13 ASN CA C 13 54.94 . . . . . . A 9 ASN CA . 19750 1 50 . 1 1 13 13 ASN CB C 13 37.68 . . . . . . A 9 ASN CB . 19750 1 51 . 1 1 13 13 ASN N N 15 119.84 . . . . . . A 9 ASN N . 19750 1 52 . 1 1 14 14 LEU H H 1 8.194 . . . . . . A 10 LEU H . 19750 1 53 . 1 1 14 14 LEU HA H 1 4.134 . . . . . . A 10 LEU HA . 19750 1 54 . 1 1 14 14 LEU C C 13 178.05 . . . . . . A 10 LEU C . 19750 1 55 . 1 1 14 14 LEU CA C 13 57.69 . . . . . . A 10 LEU CA . 19750 1 56 . 1 1 14 14 LEU CB C 13 40.76 . . . . . . A 10 LEU CB . 19750 1 57 . 1 1 14 14 LEU N N 15 122.90 . . . . . . A 10 LEU N . 19750 1 58 . 1 1 15 15 LEU H H 1 8.030 . . . . . . A 11 LEU H . 19750 1 59 . 1 1 15 15 LEU HA H 1 4.008 . . . . . . A 11 LEU HA . 19750 1 60 . 1 1 15 15 LEU C C 13 178.83 . . . . . . A 11 LEU C . 19750 1 61 . 1 1 15 15 LEU CA C 13 57.67 . . . . . . A 11 LEU CA . 19750 1 62 . 1 1 15 15 LEU CB C 13 40.23 . . . . . . A 11 LEU CB . 19750 1 63 . 1 1 15 15 LEU N N 15 118.80 . . . . . . A 11 LEU N . 19750 1 64 . 1 1 16 16 ARG H H 1 7.845 . . . . . . A 12 ARG H . 19750 1 65 . 1 1 16 16 ARG HA H 1 4.013 . . . . . . A 12 ARG HA . 19750 1 66 . 1 1 16 16 ARG C C 13 178.84 . . . . . . A 12 ARG C . 19750 1 67 . 1 1 16 16 ARG CA C 13 58.62 . . . . . . A 12 ARG CA . 19750 1 68 . 1 1 16 16 ARG CB C 13 29.05 . . . . . . A 12 ARG CB . 19750 1 69 . 1 1 16 16 ARG N N 15 117.71 . . . . . . A 12 ARG N . 19750 1 70 . 1 1 17 17 ALA H H 1 7.681 . . . . . . A 13 ALA H . 19750 1 71 . 1 1 17 17 ALA HA H 1 4.194 . . . . . . A 13 ALA HA . 19750 1 72 . 1 1 17 17 ALA C C 13 180.04 . . . . . . A 13 ALA C . 19750 1 73 . 1 1 17 17 ALA CA C 13 54.48 . . . . . . A 13 ALA CA . 19750 1 74 . 1 1 17 17 ALA CB C 13 17.50 . . . . . . A 13 ALA CB . 19750 1 75 . 1 1 17 17 ALA N N 15 121.87 . . . . . . A 13 ALA N . 19750 1 76 . 1 1 18 18 ILE H H 1 7.975 . . . . . . A 14 ILE H . 19750 1 77 . 1 1 18 18 ILE HA H 1 3.733 . . . . . . A 14 ILE HA . 19750 1 78 . 1 1 18 18 ILE C C 13 177.76 . . . . . . A 14 ILE C . 19750 1 79 . 1 1 18 18 ILE CA C 13 64.34 . . . . . . A 14 ILE CA . 19750 1 80 . 1 1 18 18 ILE CB C 13 37.20 . . . . . . A 14 ILE CB . 19750 1 81 . 1 1 18 18 ILE N N 15 118.01 . . . . . . A 14 ILE N . 19750 1 82 . 1 1 19 19 GLU H H 1 8.110 . . . . . . A 15 GLU H . 19750 1 83 . 1 1 19 19 GLU HA H 1 3.952 . . . . . . A 15 GLU HA . 19750 1 84 . 1 1 19 19 GLU C C 13 177.03 . . . . . . A 15 GLU C . 19750 1 85 . 1 1 19 19 GLU CA C 13 57.92 . . . . . . A 15 GLU CA . 19750 1 86 . 1 1 19 19 GLU CB C 13 27.42 . . . . . . A 15 GLU CB . 19750 1 87 . 1 1 19 19 GLU N N 15 117.43 . . . . . . A 15 GLU N . 19750 1 88 . 1 1 20 20 ALA H H 1 7.457 . . . . . . A 16 ALA H . 19750 1 89 . 1 1 20 20 ALA HA H 1 4.343 . . . . . . A 16 ALA HA . 19750 1 90 . 1 1 20 20 ALA C C 13 178.57 . . . . . . A 16 ALA C . 19750 1 91 . 1 1 20 20 ALA CA C 13 52.65 . . . . . . A 16 ALA CA . 19750 1 92 . 1 1 20 20 ALA CB C 13 18.08 . . . . . . A 16 ALA CB . 19750 1 93 . 1 1 20 20 ALA N N 15 119.58 . . . . . . A 16 ALA N . 19750 1 94 . 1 1 21 21 GLN H H 1 7.642 . . . . . . A 17 GLN H . 19750 1 95 . 1 1 21 21 GLN HA H 1 4.431 . . . . . . A 17 GLN HA . 19750 1 96 . 1 1 21 21 GLN C C 13 176.16 . . . . . . A 17 GLN C . 19750 1 97 . 1 1 21 21 GLN CA C 13 54.63 . . . . . . A 17 GLN CA . 19750 1 98 . 1 1 21 21 GLN CB C 13 26.38 . . . . . . A 17 GLN CB . 19750 1 99 . 1 1 21 21 GLN N N 15 118.84 . . . . . . A 17 GLN N . 19750 1 100 . 1 1 22 22 GLN H H 1 7.975 . . . . . . A 18 GLN H . 19750 1 101 . 1 1 22 22 GLN HA H 1 4.017 . . . . . . A 18 GLN HA . 19750 1 102 . 1 1 22 22 GLN C C 13 177.48 . . . . . . A 18 GLN C . 19750 1 103 . 1 1 22 22 GLN CA C 13 58.29 . . . . . . A 18 GLN CA . 19750 1 104 . 1 1 22 22 GLN CB C 13 28.12 . . . . . . A 18 GLN CB . 19750 1 105 . 1 1 22 22 GLN N N 15 120.73 . . . . . . A 18 GLN N . 19750 1 106 . 1 1 23 23 HIS H H 1 8.697 . . . . . . A 19 HIS H . 19750 1 107 . 1 1 23 23 HIS HA H 1 4.674 . . . . . . A 19 HIS HA . 19750 1 108 . 1 1 23 23 HIS C C 13 176.33 . . . . . . A 19 HIS C . 19750 1 109 . 1 1 23 23 HIS CA C 13 56.96 . . . . . . A 19 HIS CA . 19750 1 110 . 1 1 23 23 HIS CB C 13 27.42 . . . . . . A 19 HIS CB . 19750 1 111 . 1 1 23 23 HIS N N 15 117.47 . . . . . . A 19 HIS N . 19750 1 112 . 1 1 24 24 LEU H H 1 8.026 . . . . . . A 20 LEU H . 19750 1 113 . 1 1 24 24 LEU HA H 1 4.050 . . . . . . A 20 LEU HA . 19750 1 114 . 1 1 24 24 LEU C C 13 179.68 . . . . . . A 20 LEU C . 19750 1 115 . 1 1 24 24 LEU CA C 13 57.74 . . . . . . A 20 LEU CA . 19750 1 116 . 1 1 24 24 LEU CB C 13 40.83 . . . . . . A 20 LEU CB . 19750 1 117 . 1 1 24 24 LEU N N 15 120.41 . . . . . . A 20 LEU N . 19750 1 118 . 1 1 25 25 LEU H H 1 8.433 . . . . . . A 21 LEU H . 19750 1 119 . 1 1 25 25 LEU HA H 1 4.059 . . . . . . A 21 LEU HA . 19750 1 120 . 1 1 25 25 LEU C C 13 178.54 . . . . . . A 21 LEU C . 19750 1 121 . 1 1 25 25 LEU CA C 13 58.13 . . . . . . A 21 LEU CA . 19750 1 122 . 1 1 25 25 LEU CB C 13 40.13 . . . . . . A 21 LEU CB . 19750 1 123 . 1 1 25 25 LEU N N 15 121.93 . . . . . . A 21 LEU N . 19750 1 124 . 1 1 26 26 GLN H H 1 8.087 . . . . . . A 22 GLN H . 19750 1 125 . 1 1 26 26 GLN HA H 1 4.013 . . . . . . A 22 GLN HA . 19750 1 126 . 1 1 26 26 GLN C C 13 179.43 . . . . . . A 22 GLN C . 19750 1 127 . 1 1 26 26 GLN CA C 13 58.90 . . . . . . A 22 GLN CA . 19750 1 128 . 1 1 26 26 GLN CB C 13 27.47 . . . . . . A 22 GLN CB . 19750 1 129 . 1 1 26 26 GLN N N 15 118.54 . . . . . . A 22 GLN N . 19750 1 130 . 1 1 27 27 LEU H H 1 8.013 . . . . . . A 23 LEU H . 19750 1 131 . 1 1 27 27 LEU HA H 1 4.231 . . . . . . A 23 LEU HA . 19750 1 132 . 1 1 27 27 LEU C C 13 178.42 . . . . . . A 23 LEU C . 19750 1 133 . 1 1 27 27 LEU CA C 13 57.63 . . . . . . A 23 LEU CA . 19750 1 134 . 1 1 27 27 LEU CB C 13 41.29 . . . . . . A 23 LEU CB . 19750 1 135 . 1 1 27 27 LEU N N 15 120.75 . . . . . . A 23 LEU N . 19750 1 136 . 1 1 28 28 THR H H 1 8.024 . . . . . . A 24 THR H . 19750 1 137 . 1 1 28 28 THR C C 13 176.18 . . . . . . A 24 THR C . 19750 1 138 . 1 1 28 28 THR N N 15 116.79 . . . . . . A 24 THR N . 19750 1 139 . 1 1 29 29 VAL H H 1 8.068 . . . . . . A 25 VAL H . 19750 1 140 . 1 1 29 29 VAL HA H 1 3.575 . . . . . . A 25 VAL HA . 19750 1 141 . 1 1 29 29 VAL C C 13 177.60 . . . . . . A 25 VAL C . 19750 1 142 . 1 1 29 29 VAL CA C 13 66.82 . . . . . . A 25 VAL CA . 19750 1 143 . 1 1 29 29 VAL CB C 13 30.83 . . . . . . A 25 VAL CB . 19750 1 144 . 1 1 29 29 VAL N N 15 121.13 . . . . . . A 25 VAL N . 19750 1 145 . 1 1 30 30 TRP H H 1 7.983 . . . . . . A 26 TRP H . 19750 1 146 . 1 1 30 30 TRP HA H 1 4.180 . . . . . . A 26 TRP HA . 19750 1 147 . 1 1 30 30 TRP C C 13 178.70 . . . . . . A 26 TRP C . 19750 1 148 . 1 1 30 30 TRP CA C 13 61.43 . . . . . . A 26 TRP CA . 19750 1 149 . 1 1 30 30 TRP CB C 13 27.74 . . . . . . A 26 TRP CB . 19750 1 150 . 1 1 30 30 TRP N N 15 120.52 . . . . . . A 26 TRP N . 19750 1 151 . 1 1 31 31 GLY H H 1 8.846 . . . . . . A 27 GLY H . 19750 1 152 . 1 1 31 31 GLY C C 13 174.99 . . . . . . A 27 GLY C . 19750 1 153 . 1 1 31 31 GLY CA C 13 47.24 . . . . . . A 27 GLY CA . 19750 1 154 . 1 1 31 31 GLY N N 15 107.88 . . . . . . A 27 GLY N . 19750 1 155 . 1 1 32 32 ILE H H 1 8.427 . . . . . . A 28 ILE H . 19750 1 156 . 1 1 32 32 ILE HA H 1 3.612 . . . . . . A 28 ILE HA . 19750 1 157 . 1 1 32 32 ILE C C 13 178.03 . . . . . . A 28 ILE C . 19750 1 158 . 1 1 32 32 ILE CA C 13 64.86 . . . . . . A 28 ILE CA . 19750 1 159 . 1 1 32 32 ILE CB C 13 36.51 . . . . . . A 28 ILE CB . 19750 1 160 . 1 1 32 32 ILE N N 15 122.33 . . . . . . A 28 ILE N . 19750 1 161 . 1 1 33 33 LYS H H 1 7.993 . . . . . . A 29 LYS H . 19750 1 162 . 1 1 33 33 LYS HA H 1 4.022 . . . . . . A 29 LYS HA . 19750 1 163 . 1 1 33 33 LYS C C 13 180.05 . . . . . . A 29 LYS C . 19750 1 164 . 1 1 33 33 LYS CA C 13 59.27 . . . . . . A 29 LYS CA . 19750 1 165 . 1 1 33 33 LYS CB C 13 30.68 . . . . . . A 29 LYS CB . 19750 1 166 . 1 1 33 33 LYS N N 15 119.85 . . . . . . A 29 LYS N . 19750 1 167 . 1 1 34 34 GLN H H 1 7.800 . . . . . . A 30 GLN H . 19750 1 168 . 1 1 34 34 GLN HA H 1 3.840 . . . . . . A 30 GLN HA . 19750 1 169 . 1 1 34 34 GLN C C 13 178.75 . . . . . . A 30 GLN C . 19750 1 170 . 1 1 34 34 GLN CA C 13 57.16 . . . . . . A 30 GLN CA . 19750 1 171 . 1 1 34 34 GLN CB C 13 26.86 . . . . . . A 30 GLN CB . 19750 1 172 . 1 1 34 34 GLN N N 15 118.87 . . . . . . A 30 GLN N . 19750 1 173 . 1 1 35 35 LEU H H 1 7.873 . . . . . . A 31 LEU H . 19750 1 174 . 1 1 35 35 LEU HA H 1 3.966 . . . . . . A 31 LEU HA . 19750 1 175 . 1 1 35 35 LEU C C 13 179.30 . . . . . . A 31 LEU C . 19750 1 176 . 1 1 35 35 LEU CA C 13 57.21 . . . . . . A 31 LEU CA . 19750 1 177 . 1 1 35 35 LEU CB C 13 40.66 . . . . . . A 31 LEU CB . 19750 1 178 . 1 1 35 35 LEU N N 15 120.22 . . . . . . A 31 LEU N . 19750 1 179 . 1 1 36 36 GLN H H 1 8.216 . . . . . . A 32 GLN H . 19750 1 180 . 1 1 36 36 GLN HA H 1 3.943 . . . . . . A 32 GLN HA . 19750 1 181 . 1 1 36 36 GLN C C 13 177.91 . . . . . . A 32 GLN C . 19750 1 182 . 1 1 36 36 GLN CA C 13 58.22 . . . . . . A 32 GLN CA . 19750 1 183 . 1 1 36 36 GLN CB C 13 28.02 . . . . . . A 32 GLN CB . 19750 1 184 . 1 1 36 36 GLN N N 15 118.83 . . . . . . A 32 GLN N . 19750 1 185 . 1 1 37 37 ALA H H 1 7.647 . . . . . . A 33 ALA H . 19750 1 186 . 1 1 37 37 ALA HA H 1 4.185 . . . . . . A 33 ALA HA . 19750 1 187 . 1 1 37 37 ALA C C 13 179.05 . . . . . . A 33 ALA C . 19750 1 188 . 1 1 37 37 ALA CA C 13 53.46 . . . . . . A 33 ALA CA . 19750 1 189 . 1 1 37 37 ALA CB C 13 17.72 . . . . . . A 33 ALA CB . 19750 1 190 . 1 1 37 37 ALA N N 15 121.34 . . . . . . A 33 ALA N . 19750 1 191 . 1 1 38 38 ARG H H 1 7.612 . . . . . . A 34 ARG H . 19750 1 192 . 1 1 38 38 ARG HA H 1 4.306 . . . . . . A 34 ARG HA . 19750 1 193 . 1 1 38 38 ARG C C 13 176.80 . . . . . . A 34 ARG C . 19750 1 194 . 1 1 38 38 ARG CA C 13 56.23 . . . . . . A 34 ARG CA . 19750 1 195 . 1 1 38 38 ARG CB C 13 29.65 . . . . . . A 34 ARG CB . 19750 1 196 . 1 1 38 38 ARG N N 15 117.58 . . . . . . A 34 ARG N . 19750 1 197 . 1 1 39 39 SER H H 1 7.827 . . . . . . A 35 SER H . 19750 1 198 . 1 1 39 39 SER HA H 1 4.343 . . . . . . A 35 SER HA . 19750 1 199 . 1 1 39 39 SER C C 13 175.29 . . . . . . A 35 SER C . 19750 1 200 . 1 1 39 39 SER CA C 13 58.93 . . . . . . A 35 SER CA . 19750 1 201 . 1 1 39 39 SER CB C 13 63.37 . . . . . . A 35 SER CB . 19750 1 202 . 1 1 39 39 SER N N 15 114.96 . . . . . . A 35 SER N . 19750 1 203 . 1 1 40 40 GLY H H 1 8.132 . . . . . . A 36 GLY H . 19750 1 204 . 1 1 40 40 GLY C C 13 174.84 . . . . . . A 36 GLY C . 19750 1 205 . 1 1 40 40 GLY CA C 13 45.34 . . . . . . A 36 GLY CA . 19750 1 206 . 1 1 40 40 GLY N N 15 110.34 . . . . . . A 36 GLY N . 19750 1 207 . 1 1 41 41 GLY H H 1 8.190 . . . . . . A 37 GLY H . 19750 1 208 . 1 1 41 41 GLY C C 13 174.40 . . . . . . A 37 GLY C . 19750 1 209 . 1 1 41 41 GLY CA C 13 44.97 . . . . . . A 37 GLY CA . 19750 1 210 . 1 1 41 41 GLY N N 15 108.88 . . . . . . A 37 GLY N . 19750 1 211 . 1 1 42 42 ARG H H 1 8.118 . . . . . . A 38 ARG H . 19750 1 212 . 1 1 42 42 ARG HA H 1 4.315 . . . . . . A 38 ARG HA . 19750 1 213 . 1 1 42 42 ARG C C 13 176.90 . . . . . . A 38 ARG C . 19750 1 214 . 1 1 42 42 ARG CA C 13 56.05 . . . . . . A 38 ARG CA . 19750 1 215 . 1 1 42 42 ARG CB C 13 29.75 . . . . . . A 38 ARG CB . 19750 1 216 . 1 1 42 42 ARG N N 15 120.63 . . . . . . A 38 ARG N . 19750 1 217 . 1 1 43 43 GLY H H 1 8.374 . . . . . . A 39 GLY H . 19750 1 218 . 1 1 43 43 GLY C C 13 174.69 . . . . . . A 39 GLY C . 19750 1 219 . 1 1 43 43 GLY CA C 13 45.12 . . . . . . A 39 GLY CA . 19750 1 220 . 1 1 43 43 GLY N N 15 109.36 . . . . . . A 39 GLY N . 19750 1 221 . 1 1 44 44 GLY H H 1 7.995 . . . . . . A 40 GLY H . 19750 1 222 . 1 1 44 44 GLY C C 13 174.68 . . . . . . A 40 GLY C . 19750 1 223 . 1 1 44 44 GLY CA C 13 45.08 . . . . . . A 40 GLY CA . 19750 1 224 . 1 1 44 44 GLY N N 15 109.06 . . . . . . A 40 GLY N . 19750 1 225 . 1 1 45 45 TRP H H 1 8.176 . . . . . . A 41 TRP H . 19750 1 226 . 1 1 45 45 TRP HA H 1 4.399 . . . . . . A 41 TRP HA . 19750 1 227 . 1 1 45 45 TRP C C 13 177.30 . . . . . . A 41 TRP C . 19750 1 228 . 1 1 45 45 TRP CA C 13 58.58 . . . . . . A 41 TRP CA . 19750 1 229 . 1 1 45 45 TRP CB C 13 28.69 . . . . . . A 41 TRP CB . 19750 1 230 . 1 1 45 45 TRP N N 15 121.26 . . . . . . A 41 TRP N . 19750 1 231 . 1 1 46 46 MET H H 1 8.120 . . . . . . A 42 MET H . 19750 1 232 . 1 1 46 46 MET HA H 1 4.185 . . . . . . A 42 MET HA . 19750 1 233 . 1 1 46 46 MET C C 13 177.93 . . . . . . A 42 MET C . 19750 1 234 . 1 1 46 46 MET CA C 13 57.46 . . . . . . A 42 MET CA . 19750 1 235 . 1 1 46 46 MET CB C 13 30.92 . . . . . . A 42 MET CB . 19750 1 236 . 1 1 46 46 MET N N 15 118.57 . . . . . . A 42 MET N . 19750 1 237 . 1 1 47 47 GLU H H 1 7.834 . . . . . . A 43 GLU H . 19750 1 238 . 1 1 47 47 GLU HA H 1 4.199 . . . . . . A 43 GLU HA . 19750 1 239 . 1 1 47 47 GLU C C 13 177.98 . . . . . . A 43 GLU C . 19750 1 240 . 1 1 47 47 GLU CA C 13 57.52 . . . . . . A 43 GLU CA . 19750 1 241 . 1 1 47 47 GLU CB C 13 27.56 . . . . . . A 43 GLU CB . 19750 1 242 . 1 1 47 47 GLU N N 15 119.60 . . . . . . A 43 GLU N . 19750 1 243 . 1 1 48 48 TRP H H 1 7.824 . . . . . . A 44 TRP H . 19750 1 244 . 1 1 48 48 TRP HA H 1 4.492 . . . . . . A 44 TRP HA . 19750 1 245 . 1 1 48 48 TRP C C 13 177.48 . . . . . . A 44 TRP C . 19750 1 246 . 1 1 48 48 TRP CA C 13 58.96 . . . . . . A 44 TRP CA . 19750 1 247 . 1 1 48 48 TRP CB C 13 28.42 . . . . . . A 44 TRP CB . 19750 1 248 . 1 1 48 48 TRP N N 15 120.89 . . . . . . A 44 TRP N . 19750 1 249 . 1 1 49 49 ASP H H 1 8.325 . . . . . . A 45 ASP H . 19750 1 250 . 1 1 49 49 ASP HA H 1 4.352 . . . . . . A 45 ASP HA . 19750 1 251 . 1 1 49 49 ASP C C 13 177.07 . . . . . . A 45 ASP C . 19750 1 252 . 1 1 49 49 ASP CA C 13 55.95 . . . . . . A 45 ASP CA . 19750 1 253 . 1 1 49 49 ASP CB C 13 38.26 . . . . . . A 45 ASP CB . 19750 1 254 . 1 1 49 49 ASP N N 15 118.21 . . . . . . A 45 ASP N . 19750 1 255 . 1 1 50 50 ARG H H 1 7.860 . . . . . . A 46 ARG H . 19750 1 256 . 1 1 50 50 ARG HA H 1 4.101 . . . . . . A 46 ARG HA . 19750 1 257 . 1 1 50 50 ARG C C 13 178.41 . . . . . . A 46 ARG C . 19750 1 258 . 1 1 50 50 ARG CA C 13 58.44 . . . . . . A 46 ARG CA . 19750 1 259 . 1 1 50 50 ARG CB C 13 29.19 . . . . . . A 46 ARG CB . 19750 1 260 . 1 1 50 50 ARG N N 15 119.51 . . . . . . A 46 ARG N . 19750 1 261 . 1 1 51 51 GLU H H 1 7.874 . . . . . . A 47 GLU H . 19750 1 262 . 1 1 51 51 GLU HA H 1 4.287 . . . . . . A 47 GLU HA . 19750 1 263 . 1 1 51 51 GLU C C 13 178.17 . . . . . . A 47 GLU C . 19750 1 264 . 1 1 51 51 GLU CA C 13 57.81 . . . . . . A 47 GLU CA . 19750 1 265 . 1 1 51 51 GLU CB C 13 27.72 . . . . . . A 47 GLU CB . 19750 1 266 . 1 1 51 51 GLU N N 15 118.47 . . . . . . A 47 GLU N . 19750 1 267 . 1 1 52 52 ILE H H 1 8.199 . . . . . . A 48 ILE H . 19750 1 268 . 1 1 52 52 ILE HA H 1 3.929 . . . . . . A 48 ILE HA . 19750 1 269 . 1 1 52 52 ILE C C 13 178.06 . . . . . . A 48 ILE C . 19750 1 270 . 1 1 52 52 ILE CA C 13 64.03 . . . . . . A 48 ILE CA . 19750 1 271 . 1 1 52 52 ILE CB C 13 36.99 . . . . . . A 48 ILE CB . 19750 1 272 . 1 1 52 52 ILE N N 15 118.80 . . . . . . A 48 ILE N . 19750 1 273 . 1 1 53 53 ASN H H 1 8.085 . . . . . . A 49 ASN H . 19750 1 274 . 1 1 53 53 ASN HA H 1 4.599 . . . . . . A 49 ASN HA . 19750 1 275 . 1 1 53 53 ASN C C 13 177.11 . . . . . . A 49 ASN C . 19750 1 276 . 1 1 53 53 ASN CA C 13 55.70 . . . . . . A 49 ASN CA . 19750 1 277 . 1 1 53 53 ASN CB C 13 38.08 . . . . . . A 49 ASN CB . 19750 1 278 . 1 1 53 53 ASN N N 15 119.58 . . . . . . A 49 ASN N . 19750 1 279 . 1 1 54 54 ASN H H 1 8.020 . . . . . . A 50 ASN H . 19750 1 280 . 1 1 54 54 ASN HA H 1 4.534 . . . . . . A 50 ASN HA . 19750 1 281 . 1 1 54 54 ASN C C 13 177.12 . . . . . . A 50 ASN C . 19750 1 282 . 1 1 54 54 ASN CA C 13 55.06 . . . . . . A 50 ASN CA . 19750 1 283 . 1 1 54 54 ASN CB C 13 37.68 . . . . . . A 50 ASN CB . 19750 1 284 . 1 1 54 54 ASN N N 15 118.69 . . . . . . A 50 ASN N . 19750 1 285 . 1 1 55 55 TYR H H 1 8.106 . . . . . . A 51 TYR H . 19750 1 286 . 1 1 55 55 TYR HA H 1 4.534 . . . . . . A 51 TYR HA . 19750 1 287 . 1 1 55 55 TYR C C 13 177.48 . . . . . . A 51 TYR C . 19750 1 288 . 1 1 55 55 TYR CA C 13 60.43 . . . . . . A 51 TYR CA . 19750 1 289 . 1 1 55 55 TYR CB C 13 37.71 . . . . . . A 51 TYR CB . 19750 1 290 . 1 1 55 55 TYR N N 15 118.43 . . . . . . A 51 TYR N . 19750 1 291 . 1 1 56 56 THR H H 1 8.247 . . . . . . A 52 THR H . 19750 1 292 . 1 1 56 56 THR HA H 1 3.943 . . . . . . A 52 THR HA . 19750 1 293 . 1 1 56 56 THR C C 13 176.97 . . . . . . A 52 THR C . 19750 1 294 . 1 1 56 56 THR CA C 13 66.22 . . . . . . A 52 THR CA . 19750 1 295 . 1 1 56 56 THR CB C 13 67.58 . . . . . . A 52 THR CB . 19750 1 296 . 1 1 56 56 THR N N 15 114.47 . . . . . . A 52 THR N . 19750 1 297 . 1 1 57 57 SER H H 1 8.064 . . . . . . A 53 SER H . 19750 1 298 . 1 1 57 57 SER HA H 1 4.338 . . . . . . A 53 SER HA . 19750 1 299 . 1 1 57 57 SER C C 13 176.99 . . . . . . A 53 SER C . 19750 1 300 . 1 1 57 57 SER CA C 13 61.30 . . . . . . A 53 SER CA . 19750 1 301 . 1 1 57 57 SER CB C 13 62.02 . . . . . . A 53 SER CB . 19750 1 302 . 1 1 57 57 SER N N 15 118.26 . . . . . . A 53 SER N . 19750 1 303 . 1 1 58 58 LEU H H 1 7.631 . . . . . . A 54 LEU H . 19750 1 304 . 1 1 58 58 LEU HA H 1 4.250 . . . . . . A 54 LEU HA . 19750 1 305 . 1 1 58 58 LEU C C 13 179.06 . . . . . . A 54 LEU C . 19750 1 306 . 1 1 58 58 LEU CA C 13 57.69 . . . . . . A 54 LEU CA . 19750 1 307 . 1 1 58 58 LEU CB C 13 40.99 . . . . . . A 54 LEU CB . 19750 1 308 . 1 1 58 58 LEU N N 15 123.95 . . . . . . A 54 LEU N . 19750 1 309 . 1 1 59 59 ILE H H 1 8.051 . . . . . . A 55 ILE H . 19750 1 310 . 1 1 59 59 ILE HA H 1 3.719 . . . . . . A 55 ILE HA . 19750 1 311 . 1 1 59 59 ILE C C 13 177.57 . . . . . . A 55 ILE C . 19750 1 312 . 1 1 59 59 ILE CA C 13 64.52 . . . . . . A 55 ILE CA . 19750 1 313 . 1 1 59 59 ILE CB C 13 36.46 . . . . . . A 55 ILE CB . 19750 1 314 . 1 1 59 59 ILE N N 15 118.77 . . . . . . A 55 ILE N . 19750 1 315 . 1 1 60 60 HIS H H 1 8.339 . . . . . . A 56 HIS H . 19750 1 316 . 1 1 60 60 HIS HA H 1 4.255 . . . . . . A 56 HIS HA . 19750 1 317 . 1 1 60 60 HIS C C 13 176.79 . . . . . . A 56 HIS C . 19750 1 318 . 1 1 60 60 HIS CA C 13 59.09 . . . . . . A 56 HIS CA . 19750 1 319 . 1 1 60 60 HIS CB C 13 27.60 . . . . . . A 56 HIS CB . 19750 1 320 . 1 1 60 60 HIS N N 15 117.77 . . . . . . A 56 HIS N . 19750 1 321 . 1 1 61 61 SER H H 1 8.137 . . . . . . A 57 SER H . 19750 1 322 . 1 1 61 61 SER HA H 1 4.245 . . . . . . A 57 SER HA . 19750 1 323 . 1 1 61 61 SER C C 13 175.99 . . . . . . A 57 SER C . 19750 1 324 . 1 1 61 61 SER CA C 13 61.58 . . . . . . A 57 SER CA . 19750 1 325 . 1 1 61 61 SER CB C 13 62.28 . . . . . . A 57 SER CB . 19750 1 326 . 1 1 61 61 SER N N 15 115.35 . . . . . . A 57 SER N . 19750 1 327 . 1 1 62 62 LEU H H 1 7.914 . . . . . . A 58 LEU H . 19750 1 328 . 1 1 62 62 LEU HA H 1 4.162 . . . . . . A 58 LEU HA . 19750 1 329 . 1 1 62 62 LEU C C 13 178.93 . . . . . . A 58 LEU C . 19750 1 330 . 1 1 62 62 LEU CA C 13 57.29 . . . . . . A 58 LEU CA . 19750 1 331 . 1 1 62 62 LEU CB C 13 41.19 . . . . . . A 58 LEU CB . 19750 1 332 . 1 1 62 62 LEU N N 15 122.54 . . . . . . A 58 LEU N . 19750 1 333 . 1 1 63 63 ILE H H 1 7.921 . . . . . . A 59 ILE H . 19750 1 334 . 1 1 63 63 ILE HA H 1 3.789 . . . . . . A 59 ILE HA . 19750 1 335 . 1 1 63 63 ILE C C 13 178.12 . . . . . . A 59 ILE C . 19750 1 336 . 1 1 63 63 ILE CA C 13 63.83 . . . . . . A 59 ILE CA . 19750 1 337 . 1 1 63 63 ILE CB C 13 37.15 . . . . . . A 59 ILE CB . 19750 1 338 . 1 1 63 63 ILE N N 15 118.01 . . . . . . A 59 ILE N . 19750 1 339 . 1 1 64 64 GLU H H 1 7.925 . . . . . . A 60 GLU H . 19750 1 340 . 1 1 64 64 GLU HA H 1 4.134 . . . . . . A 60 GLU HA . 19750 1 341 . 1 1 64 64 GLU C C 13 177.95 . . . . . . A 60 GLU C . 19750 1 342 . 1 1 64 64 GLU CA C 13 57.56 . . . . . . A 60 GLU CA . 19750 1 343 . 1 1 64 64 GLU CB C 13 27.71 . . . . . . A 60 GLU CB . 19750 1 344 . 1 1 64 64 GLU N N 15 119.64 . . . . . . A 60 GLU N . 19750 1 345 . 1 1 65 65 GLU H H 1 8.048 . . . . . . A 61 GLU H . 19750 1 346 . 1 1 65 65 GLU HA H 1 4.245 . . . . . . A 61 GLU HA . 19750 1 347 . 1 1 65 65 GLU C C 13 177.45 . . . . . . A 61 GLU C . 19750 1 348 . 1 1 65 65 GLU CA C 13 57.10 . . . . . . A 61 GLU CA . 19750 1 349 . 1 1 65 65 GLU CB C 13 27.62 . . . . . . A 61 GLU CB . 19750 1 350 . 1 1 65 65 GLU N N 15 118.99 . . . . . . A 61 GLU N . 19750 1 351 . 1 1 66 66 SER H H 1 7.893 . . . . . . A 62 SER H . 19750 1 352 . 1 1 66 66 SER HA H 1 4.324 . . . . . . A 62 SER HA . 19750 1 353 . 1 1 66 66 SER C C 13 174.94 . . . . . . A 62 SER C . 19750 1 354 . 1 1 66 66 SER CA C 13 59.62 . . . . . . A 62 SER CA . 19750 1 355 . 1 1 66 66 SER CB C 13 63.13 . . . . . . A 62 SER CB . 19750 1 356 . 1 1 66 66 SER N N 15 115.26 . . . . . . A 62 SER N . 19750 1 357 . 1 1 67 67 GLN H H 1 7.824 . . . . . . A 63 GLN H . 19750 1 358 . 1 1 67 67 GLN C C 13 176.07 . . . . . . A 63 GLN C . 19750 1 359 . 1 1 67 67 GLN CA C 13 55.79 . . . . . . A 63 GLN CA . 19750 1 360 . 1 1 67 67 GLN CB C 13 28.70 . . . . . . A 63 GLN CB . 19750 1 361 . 1 1 67 67 GLN N N 15 120.40 . . . . . . A 63 GLN N . 19750 1 362 . 1 1 68 68 ASN H H 1 8.059 . . . . . . A 64 ASN H . 19750 1 363 . 1 1 68 68 ASN HA H 1 4.695 . . . . . . A 64 ASN HA . 19750 1 364 . 1 1 68 68 ASN C C 13 175.30 . . . . . . A 64 ASN C . 19750 1 365 . 1 1 68 68 ASN CA C 13 53.28 . . . . . . A 64 ASN CA . 19750 1 366 . 1 1 68 68 ASN CB C 13 38.34 . . . . . . A 64 ASN CB . 19750 1 367 . 1 1 68 68 ASN N N 15 119.18 . . . . . . A 64 ASN N . 19750 1 368 . 1 1 69 69 GLN H H 1 8.144 . . . . . . A 65 GLN H . 19750 1 369 . 1 1 69 69 GLN HA H 1 4.320 . . . . . . A 65 GLN HA . 19750 1 370 . 1 1 69 69 GLN C C 13 175.89 . . . . . . A 65 GLN C . 19750 1 371 . 1 1 69 69 GLN CA C 13 55.70 . . . . . . A 65 GLN CA . 19750 1 372 . 1 1 69 69 GLN CB C 13 28.53 . . . . . . A 65 GLN CB . 19750 1 373 . 1 1 69 69 GLN N N 15 120.74 . . . . . . A 65 GLN N . 19750 1 374 . 1 1 70 70 GLN H H 1 8.199 . . . . . . A 66 GLN H . 19750 1 375 . 1 1 70 70 GLN HA H 1 4.320 . . . . . . A 66 GLN HA . 19750 1 376 . 1 1 70 70 GLN C C 13 175.84 . . . . . . A 66 GLN C . 19750 1 377 . 1 1 70 70 GLN CA C 13 55.61 . . . . . . A 66 GLN CA . 19750 1 378 . 1 1 70 70 GLN CB C 13 28.67 . . . . . . A 66 GLN CB . 19750 1 379 . 1 1 70 70 GLN N N 15 121.07 . . . . . . A 66 GLN N . 19750 1 380 . 1 1 71 71 GLU H H 1 8.194 . . . . . . A 67 GLU H . 19750 1 381 . 1 1 71 71 GLU C C 13 175.20 . . . . . . A 67 GLU C . 19750 1 382 . 1 1 71 71 GLU CA C 13 55.65 . . . . . . A 67 GLU CA . 19750 1 383 . 1 1 71 71 GLU CB C 13 28.41 . . . . . . A 67 GLU CB . 19750 1 384 . 1 1 71 71 GLU N N 15 122.32 . . . . . . A 67 GLU N . 19750 1 385 . 1 1 72 72 LYS H H 1 8.194 . . . . . . A 68 LYS H . 19750 1 386 . 1 1 72 72 LYS CA C 13 56.76 . . . . . . A 68 LYS CA . 19750 1 387 . 1 1 72 72 LYS CB C 13 32.56 . . . . . . A 68 LYS CB . 19750 1 388 . 1 1 72 72 LYS N N 15 127.05 . . . . . . A 68 LYS N . 19750 1 stop_ save_