data_17395 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17395 _Entry.Title ; The 27-residue N- terminus CCR5-peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-01-06 _Entry.Accession_date 2011-01-06 _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 Einat Schnur . . . 17395 2 Eran Noah . . . 17395 3 Inbal Ayzenshtat . . . 17395 4 Hasmik Sargsyan . . . 17395 5 Tatsuya Inuib . . . 17395 6 Fa-Xiang Ding . . . 17395 7 Boris Arshava . . . 17395 8 Yael Sagi . . . 17395 9 Naama Kessler . . . 17395 10 Rina Levy . . . 17395 11 Tali Scherf . . . 17395 12 Fred Naider . . . 17395 13 Jacob Anglister . . . 17395 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' . 17395 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID helix . 17395 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17395 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 164 17395 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 . . 2012-08-28 2011-01-06 update BMRB 'update entry citation' 17395 1 . . 2011-02-04 2011-01-06 original author 'original release' 17395 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L87 'BMRB Entry Tracking System' 17395 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17395 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21763489 _Citation.Full_citation . _Citation.Title 'The conformation and orientation of a 27-residue CCR5 peptide in a ternary complex with HIV-1 gp120 and a CD4-mimic peptide.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 410 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 778 _Citation.Page_last 797 _Citation.Year 2011 _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 Einat Schnur . . . 17395 1 2 Eran Noah . . . 17395 1 3 Inbal Ayzenshtat . . . 17395 1 4 Hasmik Sargsyan . . . 17395 1 5 Tatsuya Inui . . . 17395 1 6 Fa-Xiang Ding . . . 17395 1 7 Boris Arshava . . . 17395 1 8 Yael Sagi . . . 17395 1 9 Naama Kessler . . . 17395 1 10 Rina Levy . . . 17395 1 11 Tali Scherf . . . 17395 1 12 Fred Naider . . . 17395 1 13 Jacob Anglister . . . 17395 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17395 _Assembly.ID 1 _Assembly.Name CCR5 _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 CCR5 1 $entity A . yes native no no . . . 17395 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 17395 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CCR5 _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 ; MDYQVSSPIXDINXYTSEPA QKINVKQ ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3357.671 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2L87 . "The 27-Residue N-Terminus Ccr5-Peptide In A Ternary Complex With Hiv-1 Gp120 And A Cd4-Mimic Peptide" . . . . . 100.00 27 100.00 100.00 1.38e-07 . . . . 17395 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 17395 1 2 . ASP . 17395 1 3 . TYR . 17395 1 4 . GLN . 17395 1 5 . VAL . 17395 1 6 . SER . 17395 1 7 . SER . 17395 1 8 . PRO . 17395 1 9 . ILE . 17395 1 10 . TYS . 17395 1 11 . ASP . 17395 1 12 . ILE . 17395 1 13 . ASN . 17395 1 14 . TYS . 17395 1 15 . TYR . 17395 1 16 . THR . 17395 1 17 . SER . 17395 1 18 . GLU . 17395 1 19 . PRO . 17395 1 20 . ALA . 17395 1 21 . GLN . 17395 1 22 . LYS . 17395 1 23 . ILE . 17395 1 24 . ASN . 17395 1 25 . VAL . 17395 1 26 . LYS . 17395 1 27 . GLN . 17395 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 17395 1 . ASP 2 2 17395 1 . TYR 3 3 17395 1 . GLN 4 4 17395 1 . VAL 5 5 17395 1 . SER 6 6 17395 1 . SER 7 7 17395 1 . PRO 8 8 17395 1 . ILE 9 9 17395 1 . TYS 10 10 17395 1 . ASP 11 11 17395 1 . ILE 12 12 17395 1 . ASN 13 13 17395 1 . TYS 14 14 17395 1 . TYR 15 15 17395 1 . THR 16 16 17395 1 . SER 17 17 17395 1 . GLU 18 18 17395 1 . PRO 19 19 17395 1 . ALA 20 20 17395 1 . GLN 21 21 17395 1 . LYS 22 22 17395 1 . ILE 23 23 17395 1 . ASN 24 24 17395 1 . VAL 25 25 17395 1 . LYS 26 26 17395 1 . GLN 27 27 17395 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 17395 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17395 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 17395 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17395 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_TYS _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TYS _Chem_comp.Entry_ID 17395 _Chem_comp.ID TYS _Chem_comp.Provenance . _Chem_comp.Name O-SULFO-L-TYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code TYS _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces STY _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code TYS _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 TYR _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 'C9 H11 N O6 S' _Chem_comp.Formula_weight 261.252 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 9 13:16:12 2011 ; _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 c1cc(ccc1CC(C(=O)O)N)OS(=O)(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 17395 TYS c1cc(ccc1C[C@@H](C(=O)O)N)OS(=O)(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17395 TYS CIQHWLTYGMYQQR-QMMMGPOBSA-N InChIKey InChI 1.03 17395 TYS InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/t8-/m0/s1 InChI InChI 1.03 17395 TYS N[C@@H](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17395 TYS N[CH](Cc1ccc(O[S](O)(=O)=O)cc1)C(O)=O SMILES CACTVS 3.341 17395 TYS O=S(=O)(Oc1ccc(cc1)CC(C(=O)O)N)O SMILES ACDLabs 10.04 17395 TYS 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 '(2S)-2-amino-3-(4-sulfooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17395 TYS O-sulfo-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 17395 TYS 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 0 . . . . no no . . . . 16.013 . 1.950 . -4.617 . -3.373 1.476 -0.740 1 . 17395 TYS CA . CA . . C . . S 0 . . . . no no . . . . 16.552 . 1.871 . -3.258 . -3.510 0.055 -0.396 2 . 17395 TYS CB . CB . . C . . N 0 . . . . no no . . . . 15.386 . 1.742 . -2.268 . -2.563 -0.284 0.757 3 . 17395 TYS CG . CG . . C . . N 0 . . . . yes no . . . . 14.473 . 2.961 . -2.241 . -1.136 -0.121 0.299 4 . 17395 TYS CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 15.001 . 4.212 . -1.950 . -0.502 1.099 0.441 5 . 17395 TYS CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 13.124 . 2.796 . -2.486 . -0.463 -1.192 -0.257 6 . 17395 TYS CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 14.186 . 5.316 . -1.930 . 0.806 1.252 0.023 7 . 17395 TYS CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 12.300 . 3.899 . -2.461 . 0.845 -1.045 -0.677 8 . 17395 TYS CZ . CZ . . C . . N 0 . . . . yes no . . . . 12.840 . 5.140 . -2.179 . 1.482 0.180 -0.541 9 . 17395 TYS OH . OH . . O . . N 0 . . . . no no . . . . 12.096 . 6.125 . -2.152 . 2.768 0.327 -0.954 10 . 17395 TYS S . S . . S . . N 0 . . . . no no . . . . 11.372 . 6.454 . -0.939 . 3.803 0.015 0.118 11 . 17395 TYS O1 . O1 . . O . . N 0 . . . . no no . . . . 12.284 . 6.826 . 0.109 . 5.061 0.409 -0.412 12 . 17395 TYS O2 . O2 . . O . . N 0 . . . . no no . . . . 10.523 . 5.390 . -0.492 . 3.280 0.520 1.339 13 . 17395 TYS O3 . O3 . . O . . N 0 . . . . no no . . . . 10.554 . 7.603 . -1.197 . 3.855 -1.499 0.266 14 . 17395 TYS C . C . . C . . N 0 . . . . no no . . . . 17.545 . 0.752 . -2.992 . -4.931 -0.226 0.023 15 . 17395 TYS O . O . . O . . N 0 . . . . no yes . . . . 18.218 . 0.693 . -1.959 . -5.645 0.680 0.381 16 . 17395 TYS OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.577 . -0.181 . -3.935 . -5.402 -1.483 -0.004 17 . 17395 TYS H . H . . H . . N 0 . . . . no no . . . . 15.014 . 1.968 . -4.579 . -3.941 1.710 -1.541 18 . 17395 TYS HN2 . HN2 . . H . . N 0 . . . . no no . . . . 16.345 . 2.783 . -5.059 . -3.600 2.063 0.048 19 . 17395 TYS HA . HA . . H . . N 0 . . . . no no . . . . 17.127 . 2.800 . -3.127 . -3.260 -0.555 -1.263 20 . 17395 TYS HB2 . HB2 . . H . . N 0 . . . . no no . . . . 14.783 . 0.869 . -2.560 . -2.755 0.387 1.594 21 . 17395 TYS HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.822 . 1.640 . -1.263 . -2.728 -1.315 1.072 22 . 17395 TYS HD1 . HD1 . . H . . N 0 . . . . no no . . . . 16.055 . 4.316 . -1.739 . -1.028 1.934 0.880 23 . 17395 TYS HD2 . HD2 . . H . . N 0 . . . . no no . . . . 12.721 . 1.816 . -2.694 . -0.960 -2.146 -0.363 24 . 17395 TYS HE1 . HE1 . . H . . N 0 . . . . no no . . . . 14.588 . 6.297 . -1.725 . 1.301 2.205 0.133 25 . 17395 TYS HE2 . HE2 . . H . . N 0 . . . . no no . . . . 11.243 . 3.796 . -2.660 . 1.371 -1.883 -1.111 26 . 17395 TYS HO3 . HO3 . . H . . N 0 . . . . no no . . . . 10.373 . 8.053 . -0.380 . 4.487 -1.808 0.929 27 . 17395 TYS HXT . HXT . . H . . N 0 . . . . no yes . . . . 18.183 . -0.868 . -3.681 . -6.319 -1.613 0.273 28 . 17395 TYS 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 CA no N 1 . 17395 TYS 2 . SING N H no N 2 . 17395 TYS 3 . SING N HN2 no N 3 . 17395 TYS 4 . SING CA CB no N 4 . 17395 TYS 5 . SING CA C no N 5 . 17395 TYS 6 . SING CA HA no N 6 . 17395 TYS 7 . SING CB CG no N 7 . 17395 TYS 8 . SING CB HB2 no N 8 . 17395 TYS 9 . SING CB HB3 no N 9 . 17395 TYS 10 . DOUB CG CD1 yes N 10 . 17395 TYS 11 . SING CG CD2 yes N 11 . 17395 TYS 12 . SING CD1 CE1 yes N 12 . 17395 TYS 13 . SING CD1 HD1 no N 13 . 17395 TYS 14 . DOUB CD2 CE2 yes N 14 . 17395 TYS 15 . SING CD2 HD2 no N 15 . 17395 TYS 16 . DOUB CE1 CZ yes N 16 . 17395 TYS 17 . SING CE1 HE1 no N 17 . 17395 TYS 18 . SING CE2 CZ yes N 18 . 17395 TYS 19 . SING CE2 HE2 no N 19 . 17395 TYS 20 . SING CZ OH no N 20 . 17395 TYS 21 . SING OH S no N 21 . 17395 TYS 22 . DOUB S O1 no N 22 . 17395 TYS 23 . DOUB S O2 no N 23 . 17395 TYS 24 . SING S O3 no N 24 . 17395 TYS 25 . SING O3 HO3 no N 25 . 17395 TYS 26 . DOUB C O no N 26 . 17395 TYS 27 . SING C OXT no N 27 . 17395 TYS 28 . SING OXT HXT no N 28 . 17395 TYS stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17395 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nt-CCR5 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 17395 1 2 gp120/CD4mimic 'natural abundance' . . . . . . 0.1 . . mM . . . . 17395 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17395 1 4 H2O 'natural abundance' . . . . . . 5 . . % . . . . 17395 1 stop_ save_ ####################### # Sample conditions # ####################### save_pH_7.0_300_mM_NaCl _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode pH_7.0_300_mM_NaCl _Sample_condition_list.Entry_ID 17395 _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' 300 . mM 17395 1 pH 7.0 . pH 17395 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 17395 _Software.ID 1 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 17395 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 17395 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17395 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17395 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17395 2 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 17395 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 17395 _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 DRX . 800 . . . 17395 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 17395 _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 '2D 1H-1H NOESY' no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_1 isotropic . . 1 $pH_7.0_300_mM_NaCl . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17395 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 17395 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 17395 _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 H 1 TMS 'methyl protons' . . . . ppm 0.00 external indirect 1 . . . . . . . . . 17395 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 17395 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $pH_7.0_300_mM_NaCl _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 '2D 1H-1H NOESY' . . . 17395 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ASP H H 1 8.118 . . 1 . . . A 2 ASP H . 17395 1 2 . 1 1 2 2 ASP HA H 1 4.436 . . 1 . . . A 2 ASP HA . 17395 1 3 . 1 1 3 3 TYR H H 1 8.226 . . 1 . . . A 3 TYR H . 17395 1 4 . 1 1 3 3 TYR HA H 1 4.546 . . 1 . . . A 3 TYR HA . 17395 1 5 . 1 1 3 3 TYR HB2 H 1 2.938 . . 2 . . . A 3 TYR HB2 . 17395 1 6 . 1 1 3 3 TYR HB3 H 1 3.052 . . 2 . . . A 3 TYR HB3 . 17395 1 7 . 1 1 3 3 TYR HD1 H 1 7.120 . . 2 . . . A 3 TYR HD1 . 17395 1 8 . 1 1 3 3 TYR HD2 H 1 7.120 . . 2 . . . A 3 TYR HD2 . 17395 1 9 . 1 1 3 3 TYR HE1 H 1 6.831 . . 2 . . . A 3 TYR HE1 . 17395 1 10 . 1 1 3 3 TYR HE2 H 1 6.831 . . 2 . . . A 3 TYR HE2 . 17395 1 11 . 1 1 4 4 GLN H H 1 8.316 . . 1 . . . A 4 GLN H . 17395 1 12 . 1 1 4 4 GLN HA H 1 4.350 . . 1 . . . A 4 GLN HA . 17395 1 13 . 1 1 4 4 GLN HG2 H 1 2.283 . . 2 . . . A 4 GLN HG2 . 17395 1 14 . 1 1 4 4 GLN HG3 H 1 2.283 . . 2 . . . A 4 GLN HG3 . 17395 1 15 . 1 1 4 4 GLN HE21 H 1 7.536 . . 2 . . . A 4 GLN HE21 . 17395 1 16 . 1 1 4 4 GLN HE22 H 1 7.536 . . 2 . . . A 4 GLN HE22 . 17395 1 17 . 1 1 5 5 VAL H H 1 8.122 . . 1 . . . A 5 VAL H . 17395 1 18 . 1 1 5 5 VAL HA H 1 4.117 . . 1 . . . A 5 VAL HA . 17395 1 19 . 1 1 5 5 VAL HB H 1 2.093 . . 1 . . . A 5 VAL HB . 17395 1 20 . 1 1 5 5 VAL HG11 H 1 0.952 . . 4 . . . A 5 VAL HG11 . 17395 1 21 . 1 1 5 5 VAL HG12 H 1 0.952 . . 4 . . . A 5 VAL HG12 . 17395 1 22 . 1 1 5 5 VAL HG13 H 1 0.952 . . 4 . . . A 5 VAL HG13 . 17395 1 23 . 1 1 5 5 VAL HG21 H 1 0.952 . . 4 . . . A 5 VAL HG21 . 17395 1 24 . 1 1 5 5 VAL HG22 H 1 0.952 . . 4 . . . A 5 VAL HG22 . 17395 1 25 . 1 1 5 5 VAL HG23 H 1 0.952 . . 4 . . . A 5 VAL HG23 . 17395 1 26 . 1 1 6 6 SER H H 1 8.359 . . 1 . . . A 6 SER H . 17395 1 27 . 1 1 6 6 SER HA H 1 4.505 . . 1 . . . A 6 SER HA . 17395 1 28 . 1 1 6 6 SER HB2 H 1 3.865 . . 2 . . . A 6 SER HB2 . 17395 1 29 . 1 1 6 6 SER HB3 H 1 3.865 . . 2 . . . A 6 SER HB3 . 17395 1 30 . 1 1 7 7 SER H H 1 8.265 . . 1 . . . A 7 SER H . 17395 1 31 . 1 1 7 7 SER HB2 H 1 3.849 . . 2 . . . A 7 SER HB2 . 17395 1 32 . 1 1 7 7 SER HB3 H 1 3.849 . . 2 . . . A 7 SER HB3 . 17395 1 33 . 1 1 8 8 PRO HA H 1 4.396 . . 1 . . . A 8 PRO HA . 17395 1 34 . 1 1 8 8 PRO HB2 H 1 1.739 . . 2 . . . A 8 PRO HB2 . 17395 1 35 . 1 1 8 8 PRO HB3 H 1 2.175 . . 2 . . . A 8 PRO HB3 . 17395 1 36 . 1 1 8 8 PRO HG2 H 1 1.986 . . 2 . . . A 8 PRO HG2 . 17395 1 37 . 1 1 8 8 PRO HG3 H 1 1.986 . . 2 . . . A 8 PRO HG3 . 17395 1 38 . 1 1 8 8 PRO HD2 H 1 3.715 . . 2 . . . A 8 PRO HD2 . 17395 1 39 . 1 1 8 8 PRO HD3 H 1 3.785 . . 2 . . . A 8 PRO HD3 . 17395 1 40 . 1 1 9 9 ILE H H 1 7.972 . . 1 . . . A 9 ILE H . 17395 1 41 . 1 1 9 9 ILE HA H 1 4.030 . . 1 . . . A 9 ILE HA . 17395 1 42 . 1 1 9 9 ILE HB H 1 1.699 . . 1 . . . A 9 ILE HB . 17395 1 43 . 1 1 9 9 ILE HG12 H 1 1.072 . . 9 . . . A 9 ILE HG12 . 17395 1 44 . 1 1 9 9 ILE HG13 H 1 1.331 . . 9 . . . A 9 ILE HG13 . 17395 1 45 . 1 1 9 9 ILE HG21 H 1 0.789 . . 4 . . . A 9 ILE HG21 . 17395 1 46 . 1 1 9 9 ILE HG22 H 1 0.789 . . 4 . . . A 9 ILE HG22 . 17395 1 47 . 1 1 9 9 ILE HG23 H 1 0.789 . . 4 . . . A 9 ILE HG23 . 17395 1 48 . 1 1 9 9 ILE HD11 H 1 0.735 . . 1 . . . A 9 ILE HD11 . 17395 1 49 . 1 1 9 9 ILE HD12 H 1 0.735 . . 1 . . . A 9 ILE HD12 . 17395 1 50 . 1 1 9 9 ILE HD13 H 1 0.735 . . 1 . . . A 9 ILE HD13 . 17395 1 51 . 1 1 10 10 TYS H H 1 8.074 . . 1 . . . A 10 TYS H . 17395 1 52 . 1 1 10 10 TYS HA H 1 4.687 . . 1 . . . A 10 TYS HA . 17395 1 53 . 1 1 10 10 TYS HB2 H 1 2.944 . . 2 . . . A 10 TYS HB2 . 17395 1 54 . 1 1 10 10 TYS HB3 H 1 3.169 . . 2 . . . A 10 TYS HB3 . 17395 1 55 . 1 1 10 10 TYS HD1 H 1 7.222 . . 2 . . . A 10 TYS HD1 . 17395 1 56 . 1 1 10 10 TYS HD2 H 1 7.222 . . 2 . . . A 10 TYS HD2 . 17395 1 57 . 1 1 10 10 TYS HE1 H 1 7.196 . . 2 . . . A 10 TYS HE1 . 17395 1 58 . 1 1 10 10 TYS HE2 H 1 7.196 . . 2 . . . A 10 TYS HE2 . 17395 1 59 . 1 1 11 11 ASP H H 1 8.224 . . 1 . . . A 11 ASP H . 17395 1 60 . 1 1 11 11 ASP HA H 1 4.668 . . 1 . . . A 11 ASP HA . 17395 1 61 . 1 1 11 11 ASP HB2 H 1 2.613 . . 2 . . . A 11 ASP HB2 . 17395 1 62 . 1 1 11 11 ASP HB3 H 1 2.746 . . 2 . . . A 11 ASP HB3 . 17395 1 63 . 1 1 12 12 ILE H H 1 8.109 . . 1 . . . A 12 ILE H . 17395 1 64 . 1 1 12 12 ILE HA H 1 4.096 . . 1 . . . A 12 ILE HA . 17395 1 65 . 1 1 12 12 ILE HB H 1 1.863 . . 1 . . . A 12 ILE HB . 17395 1 66 . 1 1 12 12 ILE HG12 H 1 1.203 . . 9 . . . A 12 ILE HG12 . 17395 1 67 . 1 1 12 12 ILE HG13 H 1 1.441 . . 9 . . . A 12 ILE HG13 . 17395 1 68 . 1 1 12 12 ILE HG21 H 1 0.896 . . 4 . . . A 12 ILE HG21 . 17395 1 69 . 1 1 12 12 ILE HG22 H 1 0.896 . . 4 . . . A 12 ILE HG22 . 17395 1 70 . 1 1 12 12 ILE HG23 H 1 0.896 . . 4 . . . A 12 ILE HG23 . 17395 1 71 . 1 1 12 12 ILE HD11 H 1 0.842 . . 1 . . . A 12 ILE HD11 . 17395 1 72 . 1 1 12 12 ILE HD12 H 1 0.842 . . 1 . . . A 12 ILE HD12 . 17395 1 73 . 1 1 12 12 ILE HD13 H 1 0.842 . . 1 . . . A 12 ILE HD13 . 17395 1 74 . 1 1 13 13 ASN H H 1 8.407 . . 1 . . . A 13 ASN H . 17395 1 75 . 1 1 13 13 ASN HA H 1 4.652 . . 1 . . . A 13 ASN HA . 17395 1 76 . 1 1 13 13 ASN HB2 H 1 2.666 . . 2 . . . A 13 ASN HB2 . 17395 1 77 . 1 1 13 13 ASN HB3 H 1 2.666 . . 2 . . . A 13 ASN HB3 . 17395 1 78 . 1 1 13 13 ASN HD21 H 1 7.643 . . 2 . . . A 13 ASN HD21 . 17395 1 79 . 1 1 13 13 ASN HD22 H 1 6.894 . . 2 . . . A 13 ASN HD22 . 17395 1 80 . 1 1 14 14 TYS H H 1 8.046 . . 1 . . . A 14 TYS H . 17395 1 81 . 1 1 14 14 TYS HA H 1 4.463 . . 1 . . . A 14 TYS HA . 17395 1 82 . 1 1 14 14 TYS HB2 H 1 2.976 . . 2 . . . A 14 TYS HB2 . 17395 1 83 . 1 1 14 14 TYS HB3 H 1 3.005 . . 2 . . . A 14 TYS HB3 . 17395 1 84 . 1 1 14 14 TYS HD1 H 1 7.065 . . 2 . . . A 14 TYS HD1 . 17395 1 85 . 1 1 14 14 TYS HD2 H 1 7.065 . . 2 . . . A 14 TYS HD2 . 17395 1 86 . 1 1 14 14 TYS HE1 H 1 7.174 . . 2 . . . A 14 TYS HE1 . 17395 1 87 . 1 1 14 14 TYS HE2 H 1 7.174 . . 2 . . . A 14 TYS HE2 . 17395 1 88 . 1 1 15 15 TYR H H 1 8.020 . . 1 . . . A 15 TYR H . 17395 1 89 . 1 1 15 15 TYR HA H 1 4.558 . . 1 . . . A 15 TYR HA . 17395 1 90 . 1 1 15 15 TYR HB2 H 1 2.937 . . 2 . . . A 15 TYR HB2 . 17395 1 91 . 1 1 15 15 TYR HB3 H 1 3.089 . . 2 . . . A 15 TYR HB3 . 17395 1 92 . 1 1 15 15 TYR HD1 H 1 7.137 . . 2 . . . A 15 TYR HD1 . 17395 1 93 . 1 1 15 15 TYR HD2 H 1 7.137 . . 2 . . . A 15 TYR HD2 . 17395 1 94 . 1 1 15 15 TYR HE1 H 1 6.840 . . 2 . . . A 15 TYR HE1 . 17395 1 95 . 1 1 15 15 TYR HE2 H 1 6.840 . . 2 . . . A 15 TYR HE2 . 17395 1 96 . 1 1 16 16 THR H H 1 7.914 . . 1 . . . A 16 THR H . 17395 1 97 . 1 1 16 16 THR HA H 1 4.349 . . 1 . . . A 16 THR HA . 17395 1 98 . 1 1 16 16 THR HB H 1 4.227 . . 1 . . . A 16 THR HB . 17395 1 99 . 1 1 16 16 THR HG21 H 1 1.184 . . 1 . . . A 16 THR HG21 . 17395 1 100 . 1 1 16 16 THR HG22 H 1 1.184 . . 1 . . . A 16 THR HG22 . 17395 1 101 . 1 1 16 16 THR HG23 H 1 1.184 . . 1 . . . A 16 THR HG23 . 17395 1 102 . 1 1 17 17 SER H H 1 8.169 . . 1 . . . A 17 SER H . 17395 1 103 . 1 1 17 17 SER HA H 1 4.449 . . 1 . . . A 17 SER HA . 17395 1 104 . 1 1 17 17 SER HB2 H 1 3.876 . . 2 . . . A 17 SER HB2 . 17395 1 105 . 1 1 17 17 SER HB3 H 1 3.876 . . 2 . . . A 17 SER HB3 . 17395 1 106 . 1 1 18 18 GLU H H 1 8.317 . . 1 . . . A 18 GLU H . 17395 1 107 . 1 1 18 18 GLU HA H 1 4.586 . . 1 . . . A 18 GLU HA . 17395 1 108 . 1 1 19 19 PRO HA H 1 4.591 . . 1 . . . A 19 PRO HA . 17395 1 109 . 1 1 19 19 PRO HB2 H 1 1.903 . . 2 . . . A 19 PRO HB2 . 17395 1 110 . 1 1 19 19 PRO HB3 H 1 2.271 . . 2 . . . A 19 PRO HB3 . 17395 1 111 . 1 1 19 19 PRO HG2 H 1 2.026 . . 2 . . . A 19 PRO HG2 . 17395 1 112 . 1 1 19 19 PRO HG3 H 1 2.026 . . 2 . . . A 19 PRO HG3 . 17395 1 113 . 1 1 19 19 PRO HD2 H 1 3.681 . . 2 . . . A 19 PRO HD2 . 17395 1 114 . 1 1 19 19 PRO HD3 H 1 3.787 . . 2 . . . A 19 PRO HD3 . 17395 1 115 . 1 1 20 20 ALA H H 1 8.344 . . 1 . . . A 20 ALA H . 17395 1 116 . 1 1 20 20 ALA HA H 1 4.260 . . 1 . . . A 20 ALA HA . 17395 1 117 . 1 1 20 20 ALA HB1 H 1 1.385 . . 1 . . . A 20 ALA HB1 . 17395 1 118 . 1 1 20 20 ALA HB2 H 1 1.385 . . 1 . . . A 20 ALA HB2 . 17395 1 119 . 1 1 20 20 ALA HB3 H 1 1.385 . . 1 . . . A 20 ALA HB3 . 17395 1 120 . 1 1 21 21 GLN H H 1 8.229 . . 1 . . . A 21 GLN H . 17395 1 121 . 1 1 21 21 GLN HA H 1 4.314 . . 1 . . . A 21 GLN HA . 17395 1 122 . 1 1 21 21 GLN HB2 H 1 1.985 . . 2 . . . A 21 GLN HB2 . 17395 1 123 . 1 1 21 21 GLN HG2 H 1 2.366 . . 2 . . . A 21 GLN HG2 . 17395 1 124 . 1 1 21 21 GLN HE21 H 1 7.551 . . 2 . . . A 21 GLN HE21 . 17395 1 125 . 1 1 21 21 GLN HE22 H 1 7.551 . . 2 . . . A 21 GLN HE22 . 17395 1 126 . 1 1 22 22 LYS H H 1 8.296 . . 1 . . . A 22 LYS H . 17395 1 127 . 1 1 22 22 LYS HA H 1 4.314 . . 1 . . . A 22 LYS HA . 17395 1 128 . 1 1 22 22 LYS HB2 H 1 1.753 . . 2 . . . A 22 LYS HB2 . 17395 1 129 . 1 1 22 22 LYS HB3 H 1 1.808 . . 2 . . . A 22 LYS HB3 . 17395 1 130 . 1 1 22 22 LYS HG2 H 1 1.385 . . 2 . . . A 22 LYS HG2 . 17395 1 131 . 1 1 22 22 LYS HG3 H 1 1.385 . . 2 . . . A 22 LYS HG3 . 17395 1 132 . 1 1 23 23 ILE H H 1 8.108 . . 1 . . . A 23 ILE H . 17395 1 133 . 1 1 23 23 ILE HA H 1 4.175 . . 1 . . . A 23 ILE HA . 17395 1 134 . 1 1 23 23 ILE HB H 1 1.864 . . 1 . . . A 23 ILE HB . 17395 1 135 . 1 1 23 23 ILE HG12 H 1 1.198 . . 9 . . . A 23 ILE HG12 . 17395 1 136 . 1 1 23 23 ILE HG13 H 1 1.442 . . 9 . . . A 23 ILE HG13 . 17395 1 137 . 1 1 23 23 ILE HG21 H 1 0.896 . . 4 . . . A 23 ILE HG21 . 17395 1 138 . 1 1 23 23 ILE HG22 H 1 0.896 . . 4 . . . A 23 ILE HG22 . 17395 1 139 . 1 1 23 23 ILE HG23 H 1 0.896 . . 4 . . . A 23 ILE HG23 . 17395 1 140 . 1 1 23 23 ILE HD11 H 1 0.844 . . 1 . . . A 23 ILE HD11 . 17395 1 141 . 1 1 23 23 ILE HD12 H 1 0.844 . . 1 . . . A 23 ILE HD11 . 17395 1 142 . 1 1 23 23 ILE HD13 H 1 0.844 . . 1 . . . A 23 ILE HD11 . 17395 1 143 . 1 1 24 24 ASN H H 1 8.530 . . 1 . . . A 24 ASN H . 17395 1 144 . 1 1 24 24 ASN HA H 1 4.697 . . 1 . . . A 24 ASN HA . 17395 1 145 . 1 1 24 24 ASN HB2 H 1 2.734 . . 2 . . . A 24 ASN HB2 . 17395 1 146 . 1 1 24 24 ASN HB3 H 1 2.829 . . 2 . . . A 24 ASN HB3 . 17395 1 147 . 1 1 24 24 ASN HD21 H 1 7.575 . . 2 . . . A 24 ASN HD21 . 17395 1 148 . 1 1 24 24 ASN HD22 H 1 6.897 . . 2 . . . A 24 ASN HD22 . 17395 1 149 . 1 1 25 25 VAL H H 1 8.046 . . 1 . . . A 25 VAL H . 17395 1 150 . 1 1 25 25 VAL HA H 1 4.124 . . 1 . . . A 25 VAL HA . 17395 1 151 . 1 1 25 25 VAL HB H 1 2.095 . . 1 . . . A 25 VAL HB . 17395 1 152 . 1 1 25 25 VAL HG11 H 1 0.924 . . 4 . . . A 25 VAL HG11 . 17395 1 153 . 1 1 25 25 VAL HG12 H 1 0.924 . . 4 . . . A 25 VAL HG12 . 17395 1 154 . 1 1 25 25 VAL HG13 H 1 0.924 . . 4 . . . A 25 VAL HG13 . 17395 1 155 . 1 1 25 25 VAL HG21 H 1 0.924 . . 4 . . . A 25 VAL HG21 . 17395 1 156 . 1 1 25 25 VAL HG22 H 1 0.924 . . 4 . . . A 25 VAL HG22 . 17395 1 157 . 1 1 25 25 VAL HG23 H 1 0.924 . . 4 . . . A 25 VAL HG23 . 17395 1 158 . 1 1 26 26 LYS H H 1 8.352 . . 1 . . . A 26 LYS H . 17395 1 159 . 1 1 26 26 LYS HA H 1 4.351 . . 1 . . . A 26 LYS HA . 17395 1 160 . 1 1 26 26 LYS HB2 H 1 1.767 . . 2 . . . A 26 LYS HB2 . 17395 1 161 . 1 1 26 26 LYS HB3 H 1 1.862 . . 2 . . . A 26 LYS HB3 . 17395 1 162 . 1 1 26 26 LYS HG2 H 1 1.467 . . 2 . . . A 26 LYS HG2 . 17395 1 163 . 1 1 26 26 LYS HG3 H 1 1.467 . . 2 . . . A 26 LYS HG3 . 17395 1 164 . 1 1 27 27 GLN H H 1 8.027 . . 1 . . . A 27 GLN H . 17395 1 stop_ save_