data_25592 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25592 _Entry.Title ; Solution-state NMR structure of Vpu cytoplasmic domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-05-01 _Entry.Accession_date 2015-05-01 _Entry.Last_release_date 2015-09-28 _Entry.Original_release_date 2015-09-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 H. Zhang . . . . 25592 2 E. Lin . C. . . 25592 3 Y. Tian . . . . 25592 4 B. Das . B. . . 25592 5 S. Opella . J. . . 25592 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' . 25592 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'alpha helix' . 25592 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25592 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 25592 '15N chemical shifts' 52 25592 '1H chemical shifts' 104 25592 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 . . 2016-08-24 2015-05-01 update BMRB 'update entry citation' 25592 1 . . 2015-09-28 2015-05-01 original author 'original release' 25592 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25591 'Vpu from HIV-1' 25592 PDB 2N29 'BMRB Entry Tracking System' 25592 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 25592 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26362058 _Citation.Full_citation . _Citation.Title ; Structural determination of virus protein U from HIV-1 by NMR in membrane environments ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full . _Citation.Journal_volume 1848 _Citation.Journal_issue 11 _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 3007 _Citation.Page_last 3018 _Citation.Year 2015 _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 H. Zhang . . . . 25592 1 2 E. Lin . C. . . 25592 1 3 Y. Tian . . . . 25592 1 4 B. Das . B. . . 25592 1 5 S. Opella . J. . . 25592 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25592 _Assembly.ID 1 _Assembly.Name 'Vpu cytoplasmic domain' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'HIV-1 Virus protein U' 1 $HIV-1_Virus_protein_U A . yes native no no . . . 25592 1 2 4-(TRIFLUOROMETHYL)ANILINE 2 $entity_ANI B . no native no no . . . 25592 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_Virus_protein_U _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_Virus_protein_U _Entity.Entry_ID 25592 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_Virus_protein_U _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 ; EYRKILRQRKIDRLIDRLIE RAEDSGNESEGEISALVELG VELGHHAPWDVDDL ; _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 54 _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 6266.018 _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 1 GLU . 25592 1 2 2 TYR . 25592 1 3 3 ARG . 25592 1 4 4 LYS . 25592 1 5 5 ILE . 25592 1 6 6 LEU . 25592 1 7 7 ARG . 25592 1 8 8 GLN . 25592 1 9 9 ARG . 25592 1 10 10 LYS . 25592 1 11 11 ILE . 25592 1 12 12 ASP . 25592 1 13 13 ARG . 25592 1 14 14 LEU . 25592 1 15 15 ILE . 25592 1 16 16 ASP . 25592 1 17 17 ARG . 25592 1 18 18 LEU . 25592 1 19 19 ILE . 25592 1 20 20 GLU . 25592 1 21 21 ARG . 25592 1 22 22 ALA . 25592 1 23 23 GLU . 25592 1 24 24 ASP . 25592 1 25 25 SER . 25592 1 26 26 GLY . 25592 1 27 27 ASN . 25592 1 28 28 GLU . 25592 1 29 29 SER . 25592 1 30 30 GLU . 25592 1 31 31 GLY . 25592 1 32 32 GLU . 25592 1 33 33 ILE . 25592 1 34 34 SER . 25592 1 35 35 ALA . 25592 1 36 36 LEU . 25592 1 37 37 VAL . 25592 1 38 38 GLU . 25592 1 39 39 LEU . 25592 1 40 40 GLY . 25592 1 41 41 VAL . 25592 1 42 42 GLU . 25592 1 43 43 LEU . 25592 1 44 44 GLY . 25592 1 45 45 HIS . 25592 1 46 46 HIS . 25592 1 47 47 ALA . 25592 1 48 48 PRO . 25592 1 49 49 TRP . 25592 1 50 50 ASP . 25592 1 51 51 VAL . 25592 1 52 52 ASP . 25592 1 53 53 ASP . 25592 1 54 54 LEU . 25592 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLU 1 1 25592 1 . TYR 2 2 25592 1 . ARG 3 3 25592 1 . LYS 4 4 25592 1 . ILE 5 5 25592 1 . LEU 6 6 25592 1 . ARG 7 7 25592 1 . GLN 8 8 25592 1 . ARG 9 9 25592 1 . LYS 10 10 25592 1 . ILE 11 11 25592 1 . ASP 12 12 25592 1 . ARG 13 13 25592 1 . LEU 14 14 25592 1 . ILE 15 15 25592 1 . ASP 16 16 25592 1 . ARG 17 17 25592 1 . LEU 18 18 25592 1 . ILE 19 19 25592 1 . GLU 20 20 25592 1 . ARG 21 21 25592 1 . ALA 22 22 25592 1 . GLU 23 23 25592 1 . ASP 24 24 25592 1 . SER 25 25 25592 1 . GLY 26 26 25592 1 . ASN 27 27 25592 1 . GLU 28 28 25592 1 . SER 29 29 25592 1 . GLU 30 30 25592 1 . GLY 31 31 25592 1 . GLU 32 32 25592 1 . ILE 33 33 25592 1 . SER 34 34 25592 1 . ALA 35 35 25592 1 . LEU 36 36 25592 1 . VAL 37 37 25592 1 . GLU 38 38 25592 1 . LEU 39 39 25592 1 . GLY 40 40 25592 1 . VAL 41 41 25592 1 . GLU 42 42 25592 1 . LEU 43 43 25592 1 . GLY 44 44 25592 1 . HIS 45 45 25592 1 . HIS 46 46 25592 1 . ALA 47 47 25592 1 . PRO 48 48 25592 1 . TRP 49 49 25592 1 . ASP 50 50 25592 1 . VAL 51 51 25592 1 . ASP 52 52 25592 1 . ASP 53 53 25592 1 . LEU 54 54 25592 1 stop_ save_ save_entity_ANI _Entity.Sf_category entity _Entity.Sf_framecode entity_ANI _Entity.Entry_ID 25592 _Entity.ID 2 _Entity.BMRB_code ANI _Entity.Name 4-(trifluoromethyl)aniline _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ANI _Entity.Nonpolymer_comp_label $chem_comp_ANI _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 161.124 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 4-(trifluoromethyl)aniline BMRB 25592 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 4-(trifluoromethyl)aniline BMRB 25592 2 ANI 'Three letter code' 25592 2 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 1 ANI $chem_comp_ANI 25592 2 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 25592 _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 $HIV-1_Virus_protein_U . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 25592 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 25592 _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 $HIV-1_Virus_protein_U . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C41 . . . . . pET31b+ . . . 25592 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ANI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ANI _Chem_comp.Entry_ID 25592 _Chem_comp.ID ANI _Chem_comp.Provenance PDB _Chem_comp.Name 4-(trifluoromethyl)aniline _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ANI _Chem_comp.PDB_code ANI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ANI _Chem_comp.Number_atoms_all 17 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C7 H6 F3 N' _Chem_comp.Formula_weight 161.124 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1ELE _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID FC(F)(F)c1ccc(N)cc1 SMILES ACDLabs 12.01 25592 ANI InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2 InChI InChI 1.03 25592 ANI Nc1ccc(cc1)C(F)(F)F SMILES CACTVS 3.370 25592 ANI Nc1ccc(cc1)C(F)(F)F SMILES_CANONICAL CACTVS 3.370 25592 ANI ODGIMMLDVSWADK-UHFFFAOYSA-N InChIKey InChI 1.03 25592 ANI c1cc(ccc1C(F)(F)F)N SMILES 'OpenEye OEToolkits' 1.7.0 25592 ANI c1cc(ccc1C(F)(F)F)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25592 ANI stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' ACDLabs 12.01 25592 ANI 4-(trifluoromethyl)aniline 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 25592 ANI stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 36.339 . 19.208 . 37.808 . 3.902 0.000 0.001 1 . 25592 ANI C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 36.000 . 18.237 . 38.690 . 2.505 -0.000 0.001 2 . 25592 ANI C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 35.385 . 18.637 . 39.861 . 1.809 1.202 -0.001 3 . 25592 ANI C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 35.057 . 17.724 . 40.823 . 0.428 1.199 -0.001 4 . 25592 ANI C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 35.342 . 16.372 . 40.636 . -0.262 0.000 0.000 5 . 25592 ANI C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 35.950 . 15.968 . 39.450 . 0.428 -1.199 0.002 6 . 25592 ANI C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 36.275 . 16.888 . 38.489 . 1.809 -1.202 -0.003 7 . 25592 ANI C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 35.037 . 15.326 . 41.780 . -1.769 -0.000 0.000 8 . 25592 ANI F1 F1 F1 F1 . F . . N 0 . . . 1 no no . . . . 35.418 . 14.014 . 41.614 . -2.235 -0.001 -1.319 9 . 25592 ANI F2 F2 F2 F2 . F . . N 0 . . . 1 no no . . . . 35.650 . 15.727 . 42.894 . -2.235 -1.142 0.661 10 . 25592 ANI F3 F3 F3 F3 . F . . N 0 . . . 1 no no . . . . 33.733 . 15.316 . 42.082 . -2.235 1.143 0.659 11 . 25592 ANI HN1 HN1 HN1 HN1 . H . . N 0 . . . 1 no no . . . . 36.773 . 18.795 . 37.007 . 4.387 0.840 -0.000 12 . 25592 ANI HN2 HN2 HN2 HN2 . H . . N 0 . . . 1 no yes . . . . 35.517 . 19.702 . 37.524 . 4.387 -0.840 0.006 13 . 25592 ANI H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 35.161 . 19.682 . 40.017 . 2.347 2.138 -0.001 14 . 25592 ANI H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 34.575 . 18.051 . 41.732 . -0.114 2.133 -0.002 15 . 25592 ANI H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 36.167 . 14.923 . 39.287 . -0.114 -2.133 0.002 16 . 25592 ANI H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 36.746 . 16.565 . 37.572 . 2.347 -2.138 -0.007 17 . 25592 ANI stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N C1 no N 1 . 25592 ANI 2 . SING N HN1 no N 2 . 25592 ANI 3 . SING N HN2 no N 3 . 25592 ANI 4 . DOUB C1 C2 yes N 4 . 25592 ANI 5 . SING C1 C6 yes N 5 . 25592 ANI 6 . SING C2 C3 yes N 6 . 25592 ANI 7 . SING C2 H2 no N 7 . 25592 ANI 8 . DOUB C3 C4 yes N 8 . 25592 ANI 9 . SING C3 H3 no N 9 . 25592 ANI 10 . SING C4 C5 yes N 10 . 25592 ANI 11 . SING C4 C7 no N 11 . 25592 ANI 12 . DOUB C5 C6 yes N 12 . 25592 ANI 13 . SING C5 H5 no N 13 . 25592 ANI 14 . SING C6 H6 no N 14 . 25592 ANI 15 . SING C7 F1 no N 15 . 25592 ANI 16 . SING C7 F2 no N 16 . 25592 ANI 17 . SING C7 F3 no N 17 . 25592 ANI stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25592 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100mM DHPC; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Vpu Cytoplasmic domain' '[U-100% 15N]' . . 1 $HIV-1_Virus_protein_U . . 0.5 . . mM . . . . 25592 1 2 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 25592 1 3 H20 'natural abundance' . . . . . . 90 . . % . . . . 25592 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25592 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25592 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '100mM DHPC; 90% H2O, 10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O, 10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Vpu Cytoplasmic domain' '[U-100% 13C; U-100% 15N]' . . 1 $HIV-1_Virus_protein_U . . 0.5 . . mM . . . . 25592 2 2 DHPC 'natural abundance' . . . . . . 100 . . mM . . . . 25592 2 3 H20 'natural abundance' . . . . . . 90 . . % . . . . 25592 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25592 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 25592 _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' 5 . mM 25592 1 pH 4.0 . pH 25592 1 pressure 1 . atm 25592 1 temperature 323 . K 25592 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25592 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 25592 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25592 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 25592 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25592 _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 . 1 . 25592 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 25592 _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_15N-separated_NOESY no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 2 2D_15N/1N_HSQC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 3 2D_15N/1N_HSQCIPAP no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 4 3D_HNCA no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 5 3D_HCCCONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 6 3D_CCCONH no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 7 3D_15N/13C'/13C no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 8 3D_HNCO no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 1 9 3D_HNCACB no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25592 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 25592 _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 TSP 'methyl carbon' . . . . ppm 0 external direct 1 . . . . . 25592 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 25592 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 25592 _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 5 3D_HCCCONH . . . 25592 1 6 3D_CCCONH . . . 25592 1 8 3D_HNCO . . . 25592 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLU HA H 1 4.08 . . . . . . A 1 GLU HA . 25592 1 2 . 1 1 1 1 GLU C C 13 172.86 . . . . . . A 1 GLU C . 25592 1 3 . 1 1 1 1 GLU CA C 13 55.29 . . . . . . A 1 GLU CA . 25592 1 4 . 1 1 1 1 GLU CB C 13 29.59 . . . . . . A 1 GLU CB . 25592 1 5 . 1 1 2 2 TYR H H 1 8.81 . . . . . . A 2 TYR HN . 25592 1 6 . 1 1 2 2 TYR HA H 1 4.59 . . . . . . A 2 TYR HA . 25592 1 7 . 1 1 2 2 TYR C C 13 175.74 . . . . . . A 2 TYR C . 25592 1 8 . 1 1 2 2 TYR CA C 13 58.56 . . . . . . A 2 TYR CA . 25592 1 9 . 1 1 2 2 TYR CB C 13 38.46 . . . . . . A 2 TYR CB . 25592 1 10 . 1 1 2 2 TYR N N 15 123.72 . . . . . . A 2 TYR N . 25592 1 11 . 1 1 3 3 ARG H H 1 8.26 . . . . . . A 3 ARG HN . 25592 1 12 . 1 1 3 3 ARG HA H 1 4.13 . . . . . . A 3 ARG HA . 25592 1 13 . 1 1 3 3 ARG C C 13 176.40 . . . . . . A 3 ARG C . 25592 1 14 . 1 1 3 3 ARG CA C 13 57.02 . . . . . . A 3 ARG CA . 25592 1 15 . 1 1 3 3 ARG CB C 13 30.43 . . . . . . A 3 ARG CB . 25592 1 16 . 1 1 3 3 ARG N N 15 122.48 . . . . . . A 3 ARG N . 25592 1 17 . 1 1 4 4 LYS H H 1 8.06 . . . . . . A 4 LYS HN . 25592 1 18 . 1 1 4 4 LYS HA H 1 4.18 . . . . . . A 4 LYS HA . 25592 1 19 . 1 1 4 4 LYS C C 13 177.14 . . . . . . A 4 LYS C . 25592 1 20 . 1 1 4 4 LYS CA C 13 57.28 . . . . . . A 4 LYS CA . 25592 1 21 . 1 1 4 4 LYS CB C 13 32.64 . . . . . . A 4 LYS CB . 25592 1 22 . 1 1 4 4 LYS N N 15 121.23 . . . . . . A 4 LYS N . 25592 1 23 . 1 1 5 5 ILE H H 1 7.85 . . . . . . A 5 ILE HN . 25592 1 24 . 1 1 5 5 ILE HA H 1 4.08 . . . . . . A 5 ILE HA . 25592 1 25 . 1 1 5 5 ILE C C 13 176.53 . . . . . . A 5 ILE C . 25592 1 26 . 1 1 5 5 ILE CA C 13 61.86 . . . . . . A 5 ILE CA . 25592 1 27 . 1 1 5 5 ILE CB C 13 38.42 . . . . . . A 5 ILE CB . 25592 1 28 . 1 1 5 5 ILE N N 15 120.66 . . . . . . A 5 ILE N . 25592 1 29 . 1 1 6 6 LEU H H 1 8.02 . . . . . . A 6 LEU HN . 25592 1 30 . 1 1 6 6 LEU HA H 1 4.23 . . . . . . A 6 LEU HA . 25592 1 31 . 1 1 6 6 LEU C C 13 177.70 . . . . . . A 6 LEU C . 25592 1 32 . 1 1 6 6 LEU CA C 13 55.95 . . . . . . A 6 LEU CA . 25592 1 33 . 1 1 6 6 LEU CB C 13 42.01 . . . . . . A 6 LEU CB . 25592 1 34 . 1 1 6 6 LEU N N 15 123.17 . . . . . . A 6 LEU N . 25592 1 35 . 1 1 7 7 ARG H H 1 8.03 . . . . . . A 7 ARG HN . 25592 1 36 . 1 1 7 7 ARG HA H 1 4.24 . . . . . . A 7 ARG HA . 25592 1 37 . 1 1 7 7 ARG C C 13 176.82 . . . . . . A 7 ARG C . 25592 1 38 . 1 1 7 7 ARG CA C 13 56.95 . . . . . . A 7 ARG CA . 25592 1 39 . 1 1 7 7 ARG CB C 13 30.28 . . . . . . A 7 ARG CB . 25592 1 40 . 1 1 7 7 ARG N N 15 120.10 . . . . . . A 7 ARG N . 25592 1 41 . 1 1 8 8 GLN H H 1 8.14 . . . . . . A 8 GLN HN . 25592 1 42 . 1 1 8 8 GLN HA H 1 4.22 . . . . . . A 8 GLN HA . 25592 1 43 . 1 1 8 8 GLN C C 13 176.72 . . . . . . A 8 GLN C . 25592 1 44 . 1 1 8 8 GLN CA C 13 56.64 . . . . . . A 8 GLN CA . 25592 1 45 . 1 1 8 8 GLN CB C 13 29.04 . . . . . . A 8 GLN CB . 25592 1 46 . 1 1 8 8 GLN N N 15 119.99 . . . . . . A 8 GLN N . 25592 1 47 . 1 1 9 9 ARG H H 1 8.32 . . . . . . A 9 ARG HN . 25592 1 48 . 1 1 9 9 ARG HA H 1 4.27 . . . . . . A 9 ARG HA . 25592 1 49 . 1 1 9 9 ARG C C 13 177.47 . . . . . . A 9 ARG C . 25592 1 50 . 1 1 9 9 ARG CA C 13 56.80 . . . . . . A 9 ARG CA . 25592 1 51 . 1 1 9 9 ARG CB C 13 30.64 . . . . . . A 9 ARG CB . 25592 1 52 . 1 1 9 9 ARG N N 15 120.75 . . . . . . A 9 ARG N . 25592 1 53 . 1 1 10 10 LYS H H 1 8.32 . . . . . . A 10 LYS HN . 25592 1 54 . 1 1 10 10 LYS HA H 1 4.12 . . . . . . A 10 LYS HA . 25592 1 55 . 1 1 10 10 LYS C C 13 177.60 . . . . . . A 10 LYS C . 25592 1 56 . 1 1 10 10 LYS CA C 13 58.74 . . . . . . A 10 LYS CA . 25592 1 57 . 1 1 10 10 LYS CB C 13 32.15 . . . . . . A 10 LYS CB . 25592 1 58 . 1 1 10 10 LYS N N 15 120.75 . . . . . . A 10 LYS N . 25592 1 59 . 1 1 11 11 ILE H H 1 8.10 . . . . . . A 11 ILE HN . 25592 1 60 . 1 1 11 11 ILE HA H 1 3.98 . . . . . . A 11 ILE HA . 25592 1 61 . 1 1 11 11 ILE C C 13 176.66 . . . . . . A 11 ILE C . 25592 1 62 . 1 1 11 11 ILE CA C 13 62.83 . . . . . . A 11 ILE CA . 25592 1 63 . 1 1 11 11 ILE CB C 13 37.86 . . . . . . A 11 ILE CB . 25592 1 64 . 1 1 11 11 ILE N N 15 118.62 . . . . . . A 11 ILE N . 25592 1 65 . 1 1 12 12 ASP H H 1 8.11 . . . . . . A 12 ASP HN . 25592 1 66 . 1 1 12 12 ASP HA H 1 4.33 . . . . . . A 12 ASP HA . 25592 1 67 . 1 1 12 12 ASP C C 13 177.28 . . . . . . A 12 ASP C . 25592 1 68 . 1 1 12 12 ASP CA C 13 56.43 . . . . . . A 12 ASP CA . 25592 1 69 . 1 1 12 12 ASP CB C 13 38.99 . . . . . . A 12 ASP CB . 25592 1 70 . 1 1 12 12 ASP N N 15 120.97 . . . . . . A 12 ASP N . 25592 1 71 . 1 1 13 13 ARG H H 1 7.90 . . . . . . A 13 ARG HN . 25592 1 72 . 1 1 13 13 ARG HA H 1 4.15 . . . . . . A 13 ARG HA . 25592 1 73 . 1 1 13 13 ARG C C 13 178.55 . . . . . . A 13 ARG C . 25592 1 74 . 1 1 13 13 ARG CA C 13 58.46 . . . . . . A 13 ARG CA . 25592 1 75 . 1 1 13 13 ARG CB C 13 29.78 . . . . . . A 13 ARG CB . 25592 1 76 . 1 1 13 13 ARG N N 15 118.58 . . . . . . A 13 ARG N . 25592 1 77 . 1 1 14 14 LEU H H 1 7.83 . . . . . . A 14 LEU H . 25592 1 78 . 1 1 14 14 LEU HA H 1 4.07 . . . . . . A 14 LEU HA . 25592 1 79 . 1 1 14 14 LEU C C 13 178.70 . . . . . . A 14 LEU C . 25592 1 80 . 1 1 14 14 LEU CA C 13 58.38 . . . . . . A 14 LEU CA . 25592 1 81 . 1 1 14 14 LEU N N 15 120.61 . . . . . . A 14 LEU N . 25592 1 82 . 1 1 15 15 ILE H H 1 8.19 . . . . . . A 15 ILE HN . 25592 1 83 . 1 1 15 15 ILE HA H 1 3.65 . . . . . . A 15 ILE HA . 25592 1 84 . 1 1 15 15 ILE C C 13 178.32 . . . . . . A 15 ILE C . 25592 1 85 . 1 1 15 15 ILE CA C 13 64.58 . . . . . . A 15 ILE CA . 25592 1 86 . 1 1 15 15 ILE CB C 13 37.00 . . . . . . A 15 ILE CB . 25592 1 87 . 1 1 15 15 ILE N N 15 118.02 . . . . . . A 15 ILE N . 25592 1 88 . 1 1 16 16 ASP H H 1 8.15 . . . . . . A 16 ASP HN . 25592 1 89 . 1 1 16 16 ASP HA H 1 4.34 . . . . . . A 16 ASP HA . 25592 1 90 . 1 1 16 16 ASP C C 13 177.90 . . . . . . A 16 ASP C . 25592 1 91 . 1 1 16 16 ASP CA C 13 56.79 . . . . . . A 16 ASP CA . 25592 1 92 . 1 1 16 16 ASP CB C 13 38.45 . . . . . . A 16 ASP CB . 25592 1 93 . 1 1 16 16 ASP N N 15 118.44 . . . . . . A 16 ASP N . 25592 1 94 . 1 1 17 17 ARG H H 1 7.83 . . . . . . A 17 ARG HN . 25592 1 95 . 1 1 17 17 ARG HA H 1 4.11 . . . . . . A 17 ARG HA . 25592 1 96 . 1 1 17 17 ARG C C 13 178.84 . . . . . . A 17 ARG C . 25592 1 97 . 1 1 17 17 ARG CA C 13 58.63 . . . . . . A 17 ARG CA . 25592 1 98 . 1 1 17 17 ARG N N 15 118.25 . . . . . . A 17 ARG N . 25592 1 99 . 1 1 18 18 LEU H H 1 8.02 . . . . . . A 18 LEU HN . 25592 1 100 . 1 1 18 18 LEU HA H 1 4.06 . . . . . . A 18 LEU HA . 25592 1 101 . 1 1 18 18 LEU CA C 13 58.13 . . . . . . A 18 LEU CA . 25592 1 102 . 1 1 18 18 LEU N N 15 119.92 . . . . . . A 18 LEU N . 25592 1 103 . 1 1 19 19 ILE H H 1 8.21 . . . . . . A 19 ILE HN . 25592 1 104 . 1 1 19 19 ILE HA H 1 3.67 . . . . . . A 19 ILE HA . 25592 1 105 . 1 1 19 19 ILE C C 13 177.74 . . . . . . A 19 ILE C . 25592 1 106 . 1 1 19 19 ILE CA C 13 64.69 . . . . . . A 19 ILE CA . 25592 1 107 . 1 1 19 19 ILE CB C 13 37.64 . . . . . . A 19 ILE CB . 25592 1 108 . 1 1 19 19 ILE N N 15 118.56 . . . . . . A 19 ILE N . 25592 1 109 . 1 1 20 20 GLU H H 1 8.07 . . . . . . A 20 GLU HN . 25592 1 110 . 1 1 20 20 GLU HA H 1 4.02 . . . . . . A 20 GLU HA . 25592 1 111 . 1 1 20 20 GLU C C 13 178.46 . . . . . . A 20 GLU C . 25592 1 112 . 1 1 20 20 GLU CA C 13 58.95 . . . . . . A 20 GLU CA . 25592 1 113 . 1 1 20 20 GLU CB C 13 28.31 . . . . . . A 20 GLU CB . 25592 1 114 . 1 1 20 20 GLU N N 15 118.85 . . . . . . A 20 GLU N . 25592 1 115 . 1 1 21 21 ARG H H 1 7.94 . . . . . . A 21 ARG HN . 25592 1 116 . 1 1 21 21 ARG HA H 1 4.19 . . . . . . A 21 ARG HA . 25592 1 117 . 1 1 21 21 ARG C C 13 178.45 . . . . . . A 21 ARG C . 25592 1 118 . 1 1 21 21 ARG CA C 13 57.82 . . . . . . A 21 ARG CA . 25592 1 119 . 1 1 21 21 ARG CB C 13 29.70 . . . . . . A 21 ARG CB . 25592 1 120 . 1 1 21 21 ARG N N 15 118.10 . . . . . . A 21 ARG N . 25592 1 121 . 1 1 22 22 ALA H H 1 8.05 . . . . . . A 22 ALA HN . 25592 1 122 . 1 1 22 22 ALA HA H 1 4.16 . . . . . . A 22 ALA HA . 25592 1 123 . 1 1 22 22 ALA C C 13 179.30 . . . . . . A 22 ALA C . 25592 1 124 . 1 1 22 22 ALA CB C 13 18.34 . . . . . . A 22 ALA CB . 25592 1 125 . 1 1 22 22 ALA N N 15 122.14 . . . . . . A 22 ALA N . 25592 1 126 . 1 1 23 23 GLU H H 1 8.13 . . . . . . A 23 GLU HN . 25592 1 127 . 1 1 23 23 GLU HA H 1 4.21 . . . . . . A 23 GLU HA . 25592 1 128 . 1 1 23 23 GLU C C 13 177.22 . . . . . . A 23 GLU C . 25592 1 129 . 1 1 23 23 GLU CA C 13 57.20 . . . . . . A 23 GLU CA . 25592 1 130 . 1 1 23 23 GLU CB C 13 28.36 . . . . . . A 23 GLU CB . 25592 1 131 . 1 1 23 23 GLU N N 15 116.17 . . . . . . A 23 GLU N . 25592 1 132 . 1 1 24 24 ASP H H 1 8.02 . . . . . . A 24 ASP HN . 25592 1 133 . 1 1 24 24 ASP HA H 1 4.75 . . . . . . A 24 ASP HA . 25592 1 134 . 1 1 24 24 ASP C C 13 176.33 . . . . . . A 24 ASP C . 25592 1 135 . 1 1 24 24 ASP CA C 13 53.98 . . . . . . A 24 ASP CA . 25592 1 136 . 1 1 24 24 ASP CB C 13 38.98 . . . . . . A 24 ASP CB . 25592 1 137 . 1 1 24 24 ASP N N 15 118.27 . . . . . . A 24 ASP N . 25592 1 138 . 1 1 25 25 SER H H 1 7.93 . . . . . . A 25 SER HN . 25592 1 139 . 1 1 25 25 SER HA H 1 4.44 . . . . . . A 25 SER HA . 25592 1 140 . 1 1 25 25 SER C C 13 175.36 . . . . . . A 25 SER C . 25592 1 141 . 1 1 25 25 SER CA C 13 59.11 . . . . . . A 25 SER CA . 25592 1 142 . 1 1 25 25 SER CB C 13 65.05 . . . . . . A 25 SER CB . 25592 1 143 . 1 1 25 25 SER N N 15 114.86 . . . . . . A 25 SER N . 25592 1 144 . 1 1 26 26 GLY H H 1 8.20 . . . . . . A 26 GLY HN . 25592 1 145 . 1 1 26 26 GLY HA2 H 1 4.00 . . . . . . A 26 GLY HA2 . 25592 1 146 . 1 1 26 26 GLY CA C 13 45.45 . . . . . . A 26 GLY CA . 25592 1 147 . 1 1 26 26 GLY N N 15 109.91 . . . . . . A 26 GLY N . 25592 1 148 . 1 1 27 27 ASN H H 1 8.17 . . . . . . A 27 ASN HN . 25592 1 149 . 1 1 27 27 ASN HA H 1 4.75 . . . . . . A 27 ASN HA . 25592 1 150 . 1 1 27 27 ASN C C 13 175.66 . . . . . . A 27 ASN C . 25592 1 151 . 1 1 27 27 ASN CA C 13 53.32 . . . . . . A 27 ASN CA . 25592 1 152 . 1 1 27 27 ASN CB C 13 38.51 . . . . . . A 27 ASN CB . 25592 1 153 . 1 1 27 27 ASN N N 15 118.40 . . . . . . A 27 ASN N . 25592 1 154 . 1 1 28 28 GLU H H 1 8.35 . . . . . . A 28 GLU HN . 25592 1 155 . 1 1 28 28 GLU HA H 1 4.40 . . . . . . A 28 GLU HA . 25592 1 156 . 1 1 28 28 GLU C C 13 176.60 . . . . . . A 28 GLU C . 25592 1 157 . 1 1 28 28 GLU CA C 13 56.57 . . . . . . A 28 GLU CA . 25592 1 158 . 1 1 28 28 GLU CB C 13 28.43 . . . . . . A 28 GLU CB . 25592 1 159 . 1 1 28 28 GLU N N 15 120.34 . . . . . . A 28 GLU N . 25592 1 160 . 1 1 29 29 SER H H 1 8.17 . . . . . . A 29 SER HN . 25592 1 161 . 1 1 29 29 SER HA H 1 4.46 . . . . . . A 29 SER HA . 25592 1 162 . 1 1 29 29 SER C C 13 175.51 . . . . . . A 29 SER C . 25592 1 163 . 1 1 29 29 SER CA C 13 59.07 . . . . . . A 29 SER CA . 25592 1 164 . 1 1 29 29 SER CB C 13 63.97 . . . . . . A 29 SER CB . 25592 1 165 . 1 1 29 29 SER N N 15 115.78 . . . . . . A 29 SER N . 25592 1 166 . 1 1 30 30 GLU H H 1 8.46 . . . . . . A 30 GLU HN . 25592 1 167 . 1 1 30 30 GLU HA H 1 4.13 . . . . . . A 30 GLU HA . 25592 1 168 . 1 1 30 30 GLU C C 13 178.14 . . . . . . A 30 GLU C . 25592 1 169 . 1 1 30 30 GLU CA C 13 58.38 . . . . . . A 30 GLU CA . 25592 1 170 . 1 1 30 30 GLU CB C 13 28.02 . . . . . . A 30 GLU CB . 25592 1 171 . 1 1 30 30 GLU N N 15 121.59 . . . . . . A 30 GLU N . 25592 1 172 . 1 1 31 31 GLY H H 1 8.49 . . . . . . A 31 GLY HN . 25592 1 173 . 1 1 31 31 GLY HA2 H 1 3.94 . . . . . . A 31 GLY HA2 . 25592 1 174 . 1 1 31 31 GLY C C 13 175.73 . . . . . . A 31 GLY C . 25592 1 175 . 1 1 31 31 GLY CA C 13 46.29 . . . . . . A 31 GLY CA . 25592 1 176 . 1 1 31 31 GLY N N 15 108.37 . . . . . . A 31 GLY N . 25592 1 177 . 1 1 32 32 GLU H H 1 8.08 . . . . . . A 32 GLU HN . 25592 1 178 . 1 1 32 32 GLU HA H 1 4.11 . . . . . . A 32 GLU HA . 25592 1 179 . 1 1 32 32 GLU C C 13 177.64 . . . . . . A 32 GLU C . 25592 1 180 . 1 1 32 32 GLU CA C 13 58.56 . . . . . . A 32 GLU CA . 25592 1 181 . 1 1 32 32 GLU CB C 13 28.39 . . . . . . A 32 GLU CB . 25592 1 182 . 1 1 32 32 GLU N N 15 120.89 . . . . . . A 32 GLU N . 25592 1 183 . 1 1 33 33 ILE H H 1 8.08 . . . . . . A 33 ILE HN . 25592 1 184 . 1 1 33 33 ILE HA H 1 3.77 . . . . . . A 33 ILE HA . 25592 1 185 . 1 1 33 33 ILE C C 13 177.72 . . . . . . A 33 ILE C . 25592 1 186 . 1 1 33 33 ILE CA C 13 64.15 . . . . . . A 33 ILE CA . 25592 1 187 . 1 1 33 33 ILE CB C 13 37.14 . . . . . . A 33 ILE CB . 25592 1 188 . 1 1 33 33 ILE N N 15 118.12 . . . . . . A 33 ILE N . 25592 1 189 . 1 1 34 34 SER H H 1 8.21 . . . . . . A 34 SER HN . 25592 1 190 . 1 1 34 34 SER C C 13 176.24 . . . . . . A 34 SER C . 25592 1 191 . 1 1 34 34 SER N N 15 115.20 . . . . . . A 34 SER N . 25592 1 192 . 1 1 35 35 ALA H H 1 7.80 . . . . . . A 35 ALA HN . 25592 1 193 . 1 1 35 35 ALA HA H 1 4.10 . . . . . . A 35 ALA HA . 25592 1 194 . 1 1 35 35 ALA C C 13 179.42 . . . . . . A 35 ALA C . 25592 1 195 . 1 1 35 35 ALA CA C 13 55.24 . . . . . . A 35 ALA CA . 25592 1 196 . 1 1 35 35 ALA CB C 13 17.91 . . . . . . A 35 ALA CB . 25592 1 197 . 1 1 35 35 ALA N N 15 122.98 . . . . . . A 35 ALA N . 25592 1 198 . 1 1 36 36 LEU H H 1 7.85 . . . . . . A 36 LEU HN . 25592 1 199 . 1 1 36 36 LEU HA H 1 4.00 . . . . . . A 36 LEU HA . 25592 1 200 . 1 1 36 36 LEU CA C 13 58.20 . . . . . . A 36 LEU CA . 25592 1 201 . 1 1 36 36 LEU N N 15 117.62 . . . . . . A 36 LEU N . 25592 1 202 . 1 1 37 37 VAL H H 1 8.17 . . . . . . A 37 VAL HN . 25592 1 203 . 1 1 37 37 VAL CA C 13 66.55 . . . . . . A 37 VAL CA . 25592 1 204 . 1 1 37 37 VAL CB C 13 31.11 . . . . . . A 37 VAL CB . 25592 1 205 . 1 1 37 37 VAL N N 15 118.40 . . . . . . A 37 VAL N . 25592 1 206 . 1 1 38 38 GLU H H 1 8.17 . . . . . . A 38 GLU HN . 25592 1 207 . 1 1 38 38 GLU HA H 1 4.00 . . . . . . A 38 GLU HA . 25592 1 208 . 1 1 38 38 GLU C C 13 178.47 . . . . . . A 38 GLU C . 25592 1 209 . 1 1 38 38 GLU CA C 13 59.16 . . . . . . A 38 GLU CA . 25592 1 210 . 1 1 38 38 GLU CB C 13 27.77 . . . . . . A 38 GLU CB . 25592 1 211 . 1 1 38 38 GLU N N 15 118.40 . . . . . . A 38 GLU N . 25592 1 212 . 1 1 39 39 LEU H H 1 8.23 . . . . . . A 39 LEU HN . 25592 1 213 . 1 1 39 39 LEU HA H 1 4.09 . . . . . . A 39 LEU HA . 25592 1 214 . 1 1 39 39 LEU C C 13 178.70 . . . . . . A 39 LEU C . 25592 1 215 . 1 1 39 39 LEU CA C 13 57.87 . . . . . . A 39 LEU CA . 25592 1 216 . 1 1 39 39 LEU CB C 13 41.58 . . . . . . A 39 LEU CB . 25592 1 217 . 1 1 39 39 LEU N N 15 119.34 . . . . . . A 39 LEU N . 25592 1 218 . 1 1 40 40 GLY H H 1 8.35 . . . . . . A 40 GLY HN . 25592 1 219 . 1 1 40 40 GLY HA2 H 1 3.69 . . . . . . A 40 GLY HA2 . 25592 1 220 . 1 1 40 40 GLY C C 13 175.74 . . . . . . A 40 GLY C . 25592 1 221 . 1 1 40 40 GLY CA C 13 47.22 . . . . . . A 40 GLY CA . 25592 1 222 . 1 1 40 40 GLY N N 15 105.82 . . . . . . A 40 GLY N . 25592 1 223 . 1 1 41 41 VAL H H 1 8.28 . . . . . . A 41 VAL HN . 25592 1 224 . 1 1 41 41 VAL HA H 1 3.77 . . . . . . A 41 VAL HA . 25592 1 225 . 1 1 41 41 VAL C C 13 178.65 . . . . . . A 41 VAL C . 25592 1 226 . 1 1 41 41 VAL CA C 13 65.81 . . . . . . A 41 VAL CA . 25592 1 227 . 1 1 41 41 VAL CB C 13 31.52 . . . . . . A 41 VAL CB . 25592 1 228 . 1 1 41 41 VAL N N 15 120.67 . . . . . . A 41 VAL N . 25592 1 229 . 1 1 42 42 GLU H H 1 8.14 . . . . . . A 42 GLU HN . 25592 1 230 . 1 1 42 42 GLU HA H 1 4.19 . . . . . . A 42 GLU HA . 25592 1 231 . 1 1 42 42 GLU C C 13 178.53 . . . . . . A 42 GLU C . 25592 1 232 . 1 1 42 42 GLU CA C 13 58.45 . . . . . . A 42 GLU CA . 25592 1 233 . 1 1 42 42 GLU CB C 13 28.29 . . . . . . A 42 GLU CB . 25592 1 234 . 1 1 42 42 GLU N N 15 119.22 . . . . . . A 42 GLU N . 25592 1 235 . 1 1 43 43 LEU H H 1 8.30 . . . . . . A 43 LEU HN . 25592 1 236 . 1 1 43 43 LEU HA H 1 4.22 . . . . . . A 43 LEU HA . 25592 1 237 . 1 1 43 43 LEU C C 13 178.50 . . . . . . A 43 LEU C . 25592 1 238 . 1 1 43 43 LEU CA C 13 56.50 . . . . . . A 43 LEU CA . 25592 1 239 . 1 1 43 43 LEU CB C 13 41.68 . . . . . . A 43 LEU CB . 25592 1 240 . 1 1 43 43 LEU N N 15 118.18 . . . . . . A 43 LEU N . 25592 1 241 . 1 1 44 44 GLY H H 1 7.95 . . . . . . A 44 GLY HN . 25592 1 242 . 1 1 44 44 GLY HA2 H 1 3.88 . . . . . . A 44 GLY HA2 . 25592 1 243 . 1 1 44 44 GLY C C 13 174.58 . . . . . . A 44 GLY C . 25592 1 244 . 1 1 44 44 GLY CA C 13 45.88 . . . . . . A 44 GLY CA . 25592 1 245 . 1 1 44 44 GLY N N 15 105.71 . . . . . . A 44 GLY N . 25592 1 246 . 1 1 45 45 HIS H H 1 8.02 . . . . . . A 45 HIS HN . 25592 1 247 . 1 1 45 45 HIS HA H 1 4.64 . . . . . . A 45 HIS HA . 25592 1 248 . 1 1 45 45 HIS C C 13 174.35 . . . . . . A 45 HIS C . 25592 1 249 . 1 1 45 45 HIS CA C 13 55.38 . . . . . . A 45 HIS CA . 25592 1 250 . 1 1 45 45 HIS CB C 13 28.41 . . . . . . A 45 HIS CB . 25592 1 251 . 1 1 45 45 HIS N N 15 116.81 . . . . . . A 45 HIS N . 25592 1 252 . 1 1 46 46 HIS H H 1 8.11 . . . . . . A 46 HIS HN . 25592 1 253 . 1 1 46 46 HIS HA H 1 4.64 . . . . . . A 46 HIS HA . 25592 1 254 . 1 1 46 46 HIS C C 13 173.42 . . . . . . A 46 HIS C . 25592 1 255 . 1 1 46 46 HIS CA C 13 55.23 . . . . . . A 46 HIS CA . 25592 1 256 . 1 1 46 46 HIS CB C 13 28.94 . . . . . . A 46 HIS CB . 25592 1 257 . 1 1 46 46 HIS N N 15 117.32 . . . . . . A 46 HIS N . 25592 1 258 . 1 1 47 47 ALA H H 1 8.10 . . . . . . A 47 ALA H . 25592 1 259 . 1 1 47 47 ALA HA H 1 4.31 . . . . . . A 47 ALA HA . 25592 1 260 . 1 1 47 47 ALA CA C 13 50.58 . . . . . . A 47 ALA CA . 25592 1 261 . 1 1 47 47 ALA N N 15 124.49 . . . . . . A 47 ALA N . 25592 1 262 . 1 1 48 48 PRO HA H 1 4.34 . . . . . . A 48 PRO HA . 25592 1 263 . 1 1 48 48 PRO CA C 13 63.52 . . . . . . A 48 PRO CA . 25592 1 264 . 1 1 48 48 PRO CB C 13 31.17 . . . . . . A 48 PRO CB . 25592 1 265 . 1 1 49 49 TRP H H 1 7.29 . . . . . . A 49 TRP HN . 25592 1 266 . 1 1 49 49 TRP HA H 1 4.68 . . . . . . A 49 TRP HA . 25592 1 267 . 1 1 49 49 TRP C C 13 175.67 . . . . . . A 49 TRP C . 25592 1 268 . 1 1 49 49 TRP CA C 13 56.53 . . . . . . A 49 TRP CA . 25592 1 269 . 1 1 49 49 TRP CB C 13 29.01 . . . . . . A 49 TRP CB . 25592 1 270 . 1 1 49 49 TRP N N 15 116.80 . . . . . . A 49 TRP N . 25592 1 271 . 1 1 50 50 ASP H H 1 8.00 . . . . . . A 50 ASP HN . 25592 1 272 . 1 1 50 50 ASP HA H 1 4.75 . . . . . . A 50 ASP HA . 25592 1 273 . 1 1 50 50 ASP C C 13 175.87 . . . . . . A 50 ASP C . 25592 1 274 . 1 1 50 50 ASP CA C 13 52.92 . . . . . . A 50 ASP CA . 25592 1 275 . 1 1 50 50 ASP CB C 13 38.98 . . . . . . A 50 ASP CB . 25592 1 276 . 1 1 50 50 ASP N N 15 120.09 . . . . . . A 50 ASP N . 25592 1 277 . 1 1 51 51 VAL H H 1 7.90 . . . . . . A 51 VAL HN . 25592 1 278 . 1 1 51 51 VAL HA H 1 4.03 . . . . . . A 51 VAL HA . 25592 1 279 . 1 1 51 51 VAL C C 13 175.95 . . . . . . A 51 VAL C . 25592 1 280 . 1 1 51 51 VAL CA C 13 62.81 . . . . . . A 51 VAL CA . 25592 1 281 . 1 1 51 51 VAL CB C 13 32.22 . . . . . . A 51 VAL CB . 25592 1 282 . 1 1 51 51 VAL N N 15 118.58 . . . . . . A 51 VAL N . 25592 1 283 . 1 1 52 52 ASP H H 1 8.22 . . . . . . A 52 ASP HN . 25592 1 284 . 1 1 52 52 ASP HA H 1 4.64 . . . . . . A 52 ASP HA . 25592 1 285 . 1 1 52 52 ASP C C 13 175.37 . . . . . . A 52 ASP C . 25592 1 286 . 1 1 52 52 ASP CA C 13 54.01 . . . . . . A 52 ASP CA . 25592 1 287 . 1 1 52 52 ASP CB C 13 38.98 . . . . . . A 52 ASP CB . 25592 1 288 . 1 1 52 52 ASP N N 15 119.82 . . . . . . A 52 ASP N . 25592 1 289 . 1 1 53 53 ASP H H 1 8.01 . . . . . . A 53 ASP HN . 25592 1 290 . 1 1 53 53 ASP HA H 1 4.72 . . . . . . A 53 ASP HA . 25592 1 291 . 1 1 53 53 ASP C C 13 174.74 . . . . . . A 53 ASP C . 25592 1 292 . 1 1 53 53 ASP CA C 13 53.25 . . . . . . A 53 ASP CA . 25592 1 293 . 1 1 53 53 ASP CB C 13 38.95 . . . . . . A 53 ASP CB . 25592 1 294 . 1 1 53 53 ASP N N 15 117.88 . . . . . . A 53 ASP N . 25592 1 295 . 1 1 54 54 LEU H H 1 7.62 . . . . . . A 54 LEU HN . 25592 1 296 . 1 1 54 54 LEU HA H 1 4.24 . . . . . . A 54 LEU HA . 25592 1 297 . 1 1 54 54 LEU CA C 13 55.65 . . . . . . A 54 LEU CA . 25592 1 298 . 1 1 54 54 LEU N N 15 122.92 . . . . . . A 54 LEU N . 25592 1 stop_ save_