data_17932 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17932 _Entry.Title ; monophosphorylated (747pY) beta3 integrin cytoplasmic tail under aqueous conditions ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-09-11 _Entry.Accession_date 2011-09-11 _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 Lalit Deshmukh . . . 17932 2 Olga Vinogradova . . . 17932 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' . 17932 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cell adhesion' . 17932 integrin . 17932 'tyrosine phosphorylation' . 17932 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17932 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 50 17932 '1H chemical shifts' 319 17932 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 . . 2012-02-14 2011-09-11 update BMRB 'update entry citation' 17932 1 . . 2011-10-20 2011-09-11 original author 'original release' 17932 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 17930 'monophosphorylated (747pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions' 17932 BMRB 17931 'biphosphorylated (747pY, 759pY) beta3 integrin cytoplasmic tail under membrane mimetic conditions' 17932 PDB 2LJF 'BMRB Entry Tracking System' 17932 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17932 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21956114 _Citation.Full_citation . _Citation.Title 'Tyrosine phosphorylation as a conformational switch: a case study of integrin 3 cytoplasmic tail.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 286 _Citation.Journal_issue 47 _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 40943 _Citation.Page_last 40953 _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 Lalit Deshmukh . . . 17932 1 2 Nahum Meller . . . 17932 1 3 Nathan Alder . . . 17932 1 4 Tatiana Byzova . . . 17932 1 5 Olga Vinogradova . . . 17932 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17932 _Assembly.ID 1 _Assembly.Name 'monophosphorylated (747pY) beta3 integrin' _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 'monophosphorylated (747pY) beta3 integrin' 1 $monophosphorylated_(747pY)_beta3_integrin A . yes native no no . . . 17932 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_monophosphorylated_(747pY)_beta3_integrin _Entity.Sf_category entity _Entity.Sf_framecode monophosphorylated_(747pY)_beta3_integrin _Entity.Entry_ID 17932 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name monophosphorylated_(747pY)_beta3_integrin _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 ; GSSHHHHHHSSGLVPRGSHM KLLITIHDRKEFAKFEEERA RAKWDTANNPLXKEATSTFT NITYRGT ; _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 67 _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 5666.315 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 15552 . beta3_integrin . . . . . 70.15 49 97.87 97.87 1.13e-23 . . . . 17932 1 2 no BMRB 17930 . entity . . . . . 100.00 67 100.00 100.00 2.00e-39 . . . . 17932 1 3 no BMRB 17931 . biphosphorylated_beta3_integrin . . . . . 100.00 67 98.51 98.51 4.06e-38 . . . . 17932 1 4 no PDB 1M8O . "Platelet Integrin Alfaiib-Beta3 Cytoplasmic Domain" . . . . . 70.15 47 97.87 97.87 7.84e-24 . . . . 17932 1 5 no PDB 1S4X . "Nmr Structure Of The Integrin B3 Cytoplasmic Domain In Dpc Micelles" . . . . . 100.00 67 98.51 98.51 1.89e-39 . . . . 17932 1 6 no PDB 2KNC . "Platelet Integrin Alfaiib-Beta3 Transmembrane-Cytoplasmic Heterocomplex" . . . . . 70.15 79 97.87 97.87 6.76e-24 . . . . 17932 1 7 no PDB 2LJD . "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" . . . . . 100.00 67 100.00 100.00 2.00e-39 . . . . 17932 1 8 no PDB 2LJE . "Biphosphorylated (747py, 759py) Beta3 Integrin Cytoplasmic Tail Under Membrane Mimetic Conditions" . . . . . 100.00 67 98.51 98.51 4.06e-38 . . . . 17932 1 9 no PDB 2LJF . "Monophosphorylated (747py) Beta3 Integrin Cytoplasmic Tail Under Aqueous Conditions" . . . . . 100.00 67 100.00 100.00 2.00e-39 . . . . 17932 1 10 no PDB 2MTP . "The Structure Of Filamin Repeat 21 Bound To Integrin" . . . . . 65.67 47 97.73 97.73 1.12e-21 . . . . 17932 1 11 no DBJ BAE34283 . "unnamed protein product [Mus musculus]" . . . . . 70.15 787 97.87 97.87 1.66e-22 . . . . 17932 1 12 no DBJ BAJ17755 . "integrin, beta 3 [synthetic construct]" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 13 no EMBL CAD29521 . "integrin beta3 subunit [Rattus norvegicus]" . . . . . 70.15 787 97.87 97.87 1.66e-22 . . . . 17932 1 14 no GB AAA35927 . "plate glycoprotein IIIa (GPIIIa) [Homo sapiens]" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 15 no GB AAA52589 . "glycoprotein IIIa precursor [Homo sapiens]" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 16 no GB AAA52600 . "platelet glycoprotein IIIa, partial [Homo sapiens]" . . . . . 70.15 761 97.87 97.87 1.59e-22 . . . . 17932 1 17 no GB AAA60122 . "glycoprotein IIIa [Homo sapiens]" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 18 no GB AAB27096 . "beta 3 integrin, GPIIIA [rats, Peptide Partial, 723 aa]" . . . . . 70.15 723 97.87 97.87 1.47e-22 . . . . 17932 1 19 no REF NP_000203 . "integrin beta-3 precursor [Homo sapiens]" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 20 no REF NP_001003162 . "integrin beta-3 precursor [Canis lupus familiaris]" . . . . . 70.15 784 97.87 97.87 1.66e-22 . . . . 17932 1 21 no REF NP_001075271 . "integrin beta-3 precursor [Equus caballus]" . . . . . 70.15 784 97.87 97.87 1.66e-22 . . . . 17932 1 22 no REF NP_001075535 . "integrin beta-3 precursor [Oryctolagus cuniculus]" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 23 no REF NP_001193419 . "integrin beta-3 precursor [Bos taurus]" . . . . . 70.15 784 97.87 97.87 1.66e-22 . . . . 17932 1 24 no SP O54890 . "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" . . . . . 70.15 787 97.87 97.87 1.66e-22 . . . . 17932 1 25 no SP P05106 . "RecName: Full=Integrin beta-3; AltName: Full=Platelet membrane glycoprotein IIIa; Short=GPIIIa; AltName: CD_antigen=CD61; Flags" . . . . . 70.15 788 97.87 97.87 1.67e-22 . . . . 17932 1 26 no TPG DAA18403 . "TPA: integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) [Bos taurus]" . . . . . 70.15 784 97.87 97.87 1.66e-22 . . . . 17932 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 1 696 GLY . 17932 1 2 697 SER . 17932 1 3 698 SER . 17932 1 4 699 HIS . 17932 1 5 700 HIS . 17932 1 6 701 HIS . 17932 1 7 702 HIS . 17932 1 8 703 HIS . 17932 1 9 704 HIS . 17932 1 10 705 SER . 17932 1 11 706 SER . 17932 1 12 707 GLY . 17932 1 13 708 LEU . 17932 1 14 709 VAL . 17932 1 15 710 PRO . 17932 1 16 711 ARG . 17932 1 17 712 GLY . 17932 1 18 713 SER . 17932 1 19 714 HIS . 17932 1 20 715 MET . 17932 1 21 716 LYS . 17932 1 22 717 LEU . 17932 1 23 718 LEU . 17932 1 24 719 ILE . 17932 1 25 720 THR . 17932 1 26 721 ILE . 17932 1 27 722 HIS . 17932 1 28 723 ASP . 17932 1 29 724 ARG . 17932 1 30 725 LYS . 17932 1 31 726 GLU . 17932 1 32 727 PHE . 17932 1 33 728 ALA . 17932 1 34 729 LYS . 17932 1 35 730 PHE . 17932 1 36 731 GLU . 17932 1 37 732 GLU . 17932 1 38 733 GLU . 17932 1 39 734 ARG . 17932 1 40 735 ALA . 17932 1 41 736 ARG . 17932 1 42 737 ALA . 17932 1 43 738 LYS . 17932 1 44 739 TRP . 17932 1 45 740 ASP . 17932 1 46 741 THR . 17932 1 47 742 ALA . 17932 1 48 743 ASN . 17932 1 49 744 ASN . 17932 1 50 745 PRO . 17932 1 51 746 LEU . 17932 1 52 747 PTR . 17932 1 53 748 LYS . 17932 1 54 749 GLU . 17932 1 55 750 ALA . 17932 1 56 751 THR . 17932 1 57 752 SER . 17932 1 58 753 THR . 17932 1 59 754 PHE . 17932 1 60 755 THR . 17932 1 61 756 ASN . 17932 1 62 757 ILE . 17932 1 63 758 THR . 17932 1 64 759 TYR . 17932 1 65 760 ARG . 17932 1 66 761 GLY . 17932 1 67 762 THR . 17932 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 17932 1 . SER 2 2 17932 1 . SER 3 3 17932 1 . HIS 4 4 17932 1 . HIS 5 5 17932 1 . HIS 6 6 17932 1 . HIS 7 7 17932 1 . HIS 8 8 17932 1 . HIS 9 9 17932 1 . SER 10 10 17932 1 . SER 11 11 17932 1 . GLY 12 12 17932 1 . LEU 13 13 17932 1 . VAL 14 14 17932 1 . PRO 15 15 17932 1 . ARG 16 16 17932 1 . GLY 17 17 17932 1 . SER 18 18 17932 1 . HIS 19 19 17932 1 . MET 20 20 17932 1 . LYS 21 21 17932 1 . LEU 22 22 17932 1 . LEU 23 23 17932 1 . ILE 24 24 17932 1 . THR 25 25 17932 1 . ILE 26 26 17932 1 . HIS 27 27 17932 1 . ASP 28 28 17932 1 . ARG 29 29 17932 1 . LYS 30 30 17932 1 . GLU 31 31 17932 1 . PHE 32 32 17932 1 . ALA 33 33 17932 1 . LYS 34 34 17932 1 . PHE 35 35 17932 1 . GLU 36 36 17932 1 . GLU 37 37 17932 1 . GLU 38 38 17932 1 . ARG 39 39 17932 1 . ALA 40 40 17932 1 . ARG 41 41 17932 1 . ALA 42 42 17932 1 . LYS 43 43 17932 1 . TRP 44 44 17932 1 . ASP 45 45 17932 1 . THR 46 46 17932 1 . ALA 47 47 17932 1 . ASN 48 48 17932 1 . ASN 49 49 17932 1 . PRO 50 50 17932 1 . LEU 51 51 17932 1 . PTR 52 52 17932 1 . LYS 53 53 17932 1 . GLU 54 54 17932 1 . ALA 55 55 17932 1 . THR 56 56 17932 1 . SER 57 57 17932 1 . THR 58 58 17932 1 . PHE 59 59 17932 1 . THR 60 60 17932 1 . ASN 61 61 17932 1 . ILE 62 62 17932 1 . THR 63 63 17932 1 . TYR 64 64 17932 1 . ARG 65 65 17932 1 . GLY 66 66 17932 1 . THR 67 67 17932 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 17932 _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 $monophosphorylated_(747pY)_beta3_integrin . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 17932 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 17932 _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 $monophosphorylated_(747pY)_beta3_integrin . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET16b . . . . . . 17932 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PTR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PTR _Chem_comp.Entry_ID 17932 _Chem_comp.ID PTR _Chem_comp.Provenance . _Chem_comp.Name O-PHOSPHOTYROSINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PTR _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 . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code PTR _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 PHOSPHONOTYROSINE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H12 N O6 P' _Chem_comp.Formula_weight 261.168 _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 RCSB _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 Sep 23 10:05:57 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)OP(=O)(O)O SMILES 'OpenEye OEToolkits' 1.5.0 17932 PTR c1cc(ccc1C[C@@H](C(=O)O)N)OP(=O)(O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17932 PTR DCWXELXMIBXGTH-QMMMGPOBSA-N InChIKey InChI 1.03 17932 PTR InChI=1S/C9H12NO6P/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)(H2,13,14,15)/t8-/m0/s1 InChI InChI 1.03 17932 PTR N[C@@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.341 17932 PTR N[CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O SMILES CACTVS 3.341 17932 PTR O=P(Oc1ccc(cc1)CC(C(=O)O)N)(O)O SMILES ACDLabs 10.04 17932 PTR 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-phosphonooxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17932 PTR O-phosphono-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 10.04 17932 PTR 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 . . . . 46.366 . 11.139 . -0.665 . 1.298 0.975 3.302 1 . 17932 PTR CA . CA . . C . . S 0 . . . . no no . . . . 44.969 . 11.616 . -0.749 . -0.036 0.399 3.512 2 . 17932 PTR C . C . . C . . N 0 . . . . no no . . . . 44.978 . 13.010 . -1.358 . -0.148 -0.106 4.928 3 . 17932 PTR O . O . . O . . N 0 . . . . no no . . . . 43.891 . 13.514 . -1.708 . 0.833 -0.507 5.505 4 . 17932 PTR OXT . OXT . . O . . N 0 . . . . no yes . . . . 46.088 . 13.575 . -1.497 . -1.339 -0.110 5.546 5 . 17932 PTR CB . CB . . C . . N 0 . . . . no no . . . . 44.332 . 11.618 . 0.644 . -0.250 -0.760 2.538 6 . 17932 PTR CG . CG . . C . . N 0 . . . . yes no . . . . 44.885 . 12.640 . 1.620 . -0.138 -0.254 1.123 7 . 17932 PTR CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 45.913 . 12.302 . 2.506 . 1.089 -0.250 0.487 8 . 17932 PTR CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 44.319 . 13.921 . 1.716 . -1.264 0.198 0.461 9 . 17932 PTR CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 46.364 . 13.214 . 3.480 . 1.194 0.212 -0.810 10 . 17932 PTR CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 44.753 . 14.849 . 2.683 . -1.163 0.668 -0.834 11 . 17932 PTR CZ . CZ . . C . . N 0 . . . . yes no . . . . 45.772 . 14.487 . 3.562 . 0.067 0.673 -1.474 12 . 17932 PTR OH . OH . . O . . N 0 . . . . no no . . . . 46.216 . 15.385 . 4.594 . 0.168 1.129 -2.750 13 . 17932 PTR P . P . . P . . N 0 . . . . no no . . . . 45.382 . 15.884 . 5.757 . -0.065 -0.136 -3.717 14 . 17932 PTR O1P . O1P . . O . . N 0 . . . . no no . . . . 44.096 . 16.422 . 5.355 . -1.409 -0.705 -3.467 15 . 17932 PTR O2P . O2P . . O . . N 0 . . . . no no . . . . 46.274 . 16.938 . 6.218 . 0.040 0.334 -5.253 16 . 17932 PTR O3P . O3P . . O . . N 0 . . . . no no . . . . 45.279 . 14.830 . 6.778 . 1.053 -1.253 -3.419 17 . 17932 PTR H . H . . H . . N 0 . . . . no no . . . . 46.360 . 10.204 . -0.256 . 1.963 0.235 3.473 18 . 17932 PTR HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 46.972 . 11.785 . -0.159 . 1.365 1.204 2.322 19 . 17932 PTR HA . HA . . H . . N 0 . . . . no no . . . . 44.360 . 10.939 . -1.392 . -0.793 1.164 3.339 20 . 17932 PTR HXT . HXT . . H . . N 0 . . . . no yes . . . . 46.093 . 14.445 . -1.877 . -1.411 -0.435 6.454 21 . 17932 PTR HB2 . HB2 . . H . . N 0 . . . . no no . . . . 43.226 . 11.735 . 0.556 . 0.506 -1.525 2.711 22 . 17932 PTR HB3 . HB3 . . H . . N 0 . . . . no no . . . . 44.388 . 10.597 . 1.089 . -1.241 -1.187 2.694 23 . 17932 PTR HD1 . HD1 . . H . . N 0 . . . . no no . . . . 46.374 . 11.302 . 2.435 . 1.966 -0.609 1.004 24 . 17932 PTR HD2 . HD2 . . H . . N 0 . . . . no no . . . . 43.515 . 14.204 . 1.015 . -2.222 0.194 0.959 25 . 17932 PTR HE1 . HE1 . . H . . N 0 . . . . no no . . . . 47.174 . 12.933 . 4.173 . 2.154 0.216 -1.306 26 . 17932 PTR HE2 . HE2 . . H . . N 0 . . . . no no . . . . 44.298 . 15.851 . 2.751 . -2.041 1.026 -1.349 27 . 17932 PTR HO2P . HO2P . . H . . N 0 . . . . no no . . . . 45.751 . 17.250 . 6.947 . -0.105 -0.451 -5.797 28 . 17932 PTR HO3P . HO3P . . H . . N 0 . . . . no no . . . . 44.756 . 15.142 . 7.507 . 1.911 -0.843 -3.593 29 . 17932 PTR 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 . 17932 PTR 2 . SING N H no N 2 . 17932 PTR 3 . SING N HN2 no N 3 . 17932 PTR 4 . SING CA C no N 4 . 17932 PTR 5 . SING CA CB no N 5 . 17932 PTR 6 . SING CA HA no N 6 . 17932 PTR 7 . DOUB C O no N 7 . 17932 PTR 8 . SING C OXT no N 8 . 17932 PTR 9 . SING OXT HXT no N 9 . 17932 PTR 10 . SING CB CG no N 10 . 17932 PTR 11 . SING CB HB2 no N 11 . 17932 PTR 12 . SING CB HB3 no N 12 . 17932 PTR 13 . DOUB CG CD1 yes N 13 . 17932 PTR 14 . SING CG CD2 yes N 14 . 17932 PTR 15 . SING CD1 CE1 yes N 15 . 17932 PTR 16 . SING CD1 HD1 no N 16 . 17932 PTR 17 . DOUB CD2 CE2 yes N 17 . 17932 PTR 18 . SING CD2 HD2 no N 18 . 17932 PTR 19 . DOUB CE1 CZ yes N 19 . 17932 PTR 20 . SING CE1 HE1 no N 20 . 17932 PTR 21 . SING CE2 CZ yes N 21 . 17932 PTR 22 . SING CE2 HE2 no N 22 . 17932 PTR 23 . SING CZ OH no N 23 . 17932 PTR 24 . SING OH P no N 24 . 17932 PTR 25 . DOUB P O1P no N 25 . 17932 PTR 26 . SING P O2P no N 26 . 17932 PTR 27 . SING P O3P no N 27 . 17932 PTR 28 . SING O2P HO2P no N 28 . 17932 PTR 29 . SING O3P HO3P no N 29 . 17932 PTR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17932 _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 monophosphorylated_(747pY)_beta3_integrin '[U-100% 15N]' . . 1 $monophosphorylated_(747pY)_beta3_integrin . . 0.4 . . mM . . . . 17932 1 2 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 17932 1 3 H2O 'natural abundance' . . . . . . 95 . . % . . . . 17932 1 4 D2O 'natural abundance' . . . . . . 5 . . % . . . . 17932 1 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 17932 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.9 . pH 17932 1 pressure 1 . atm 17932 1 temperature 273 . K 17932 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 17932 _Software.ID 1 _Software.Name CNS _Software.Version 1.21 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 17932 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 17932 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 17932 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 17932 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 17932 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 17932 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 17932 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 17932 3 stop_ save_ save_PSVS _Software.Sf_category software _Software.Sf_framecode PSVS _Software.Entry_ID 17932 _Software.ID 4 _Software.Name PSVS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bhattacharya and Montelione' . . 17932 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID validation 17932 4 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 17932 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _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 17932 _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 Varian INOVA . 600 . . . 17932 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 17932 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17932 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17932 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17932 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 17932 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1.000000000 . . . . . . . . . 17932 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . . . . . 17932 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 17932 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 17932 1 2 '2D 1H-1H NOESY' . . . 17932 1 3 '3D 1H-15N NOESY' . . . 17932 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 21 21 LYS H H 1 8.265 0.020 . 1 . . . A 716 LYS H . 17932 1 2 . 1 1 21 21 LYS HA H 1 4.298 0.020 . 1 . . . A 716 LYS HA . 17932 1 3 . 1 1 21 21 LYS HB2 H 1 1.701 0.020 . 2 . . . A 716 LYS HB2 . 17932 1 4 . 1 1 21 21 LYS HB3 H 1 1.760 0.020 . 2 . . . A 716 LYS HB3 . 17932 1 5 . 1 1 21 21 LYS HG2 H 1 1.377 0.020 . 2 . . . A 716 LYS HG2 . 17932 1 6 . 1 1 21 21 LYS HG3 H 1 1.377 0.020 . 2 . . . A 716 LYS HG3 . 17932 1 7 . 1 1 21 21 LYS HE2 H 1 2.913 0.020 . 2 . . . A 716 LYS HE2 . 17932 1 8 . 1 1 21 21 LYS HE3 H 1 2.913 0.020 . 2 . . . A 716 LYS HE3 . 17932 1 9 . 1 1 21 21 LYS N N 15 122.388 0.300 . 1 . . . A 716 LYS N . 17932 1 10 . 1 1 22 22 LEU H H 1 8.121 0.020 . 1 . . . A 717 LEU H . 17932 1 11 . 1 1 22 22 LEU HA H 1 4.300 0.020 . 1 . . . A 717 LEU HA . 17932 1 12 . 1 1 22 22 LEU HB2 H 1 1.567 0.020 . 2 . . . A 717 LEU HB2 . 17932 1 13 . 1 1 22 22 LEU HB3 H 1 1.567 0.020 . 2 . . . A 717 LEU HB3 . 17932 1 14 . 1 1 22 22 LEU HG H 1 1.508 0.020 . 1 . . . A 717 LEU HG . 17932 1 15 . 1 1 22 22 LEU HD11 H 1 0.816 0.020 . 1 . . . A 717 LEU HD11 . 17932 1 16 . 1 1 22 22 LEU HD12 H 1 0.816 0.020 . 1 . . . A 717 LEU HD12 . 17932 1 17 . 1 1 22 22 LEU HD13 H 1 0.816 0.020 . 1 . . . A 717 LEU HD13 . 17932 1 18 . 1 1 22 22 LEU HD21 H 1 0.816 0.020 . 1 . . . A 717 LEU HD21 . 17932 1 19 . 1 1 22 22 LEU HD22 H 1 0.816 0.020 . 1 . . . A 717 LEU HD22 . 17932 1 20 . 1 1 22 22 LEU HD23 H 1 0.816 0.020 . 1 . . . A 717 LEU HD23 . 17932 1 21 . 1 1 22 22 LEU N N 15 123.186 0.300 . 1 . . . A 717 LEU N . 17932 1 22 . 1 1 23 23 LEU H H 1 8.189 0.020 . 1 . . . A 718 LEU H . 17932 1 23 . 1 1 23 23 LEU HA H 1 4.350 0.020 . 1 . . . A 718 LEU HA . 17932 1 24 . 1 1 23 23 LEU HB2 H 1 1.590 0.020 . 2 . . . A 718 LEU HB2 . 17932 1 25 . 1 1 23 23 LEU HB3 H 1 1.590 0.020 . 2 . . . A 718 LEU HB3 . 17932 1 26 . 1 1 23 23 LEU HG H 1 1.524 0.020 . 1 . . . A 718 LEU HG . 17932 1 27 . 1 1 23 23 LEU HD11 H 1 0.839 0.020 . 2 . . . A 718 LEU HD11 . 17932 1 28 . 1 1 23 23 LEU HD12 H 1 0.839 0.020 . 2 . . . A 718 LEU HD12 . 17932 1 29 . 1 1 23 23 LEU HD13 H 1 0.839 0.020 . 2 . . . A 718 LEU HD13 . 17932 1 30 . 1 1 23 23 LEU HD21 H 1 0.792 0.020 . 2 . . . A 718 LEU HD21 . 17932 1 31 . 1 1 23 23 LEU HD22 H 1 0.792 0.020 . 2 . . . A 718 LEU HD22 . 17932 1 32 . 1 1 23 23 LEU HD23 H 1 0.792 0.020 . 2 . . . A 718 LEU HD23 . 17932 1 33 . 1 1 23 23 LEU N N 15 123.575 0.300 . 1 . . . A 718 LEU N . 17932 1 34 . 1 1 24 24 ILE H H 1 8.079 0.020 . 1 . . . A 719 ILE H . 17932 1 35 . 1 1 24 24 ILE HA H 1 4.263 0.020 . 1 . . . A 719 ILE HA . 17932 1 36 . 1 1 24 24 ILE HB H 1 1.821 0.020 . 1 . . . A 719 ILE HB . 17932 1 37 . 1 1 24 24 ILE HG12 H 1 1.118 0.020 . 1 . . . A 719 ILE HG12 . 17932 1 38 . 1 1 24 24 ILE HG13 H 1 1.118 0.020 . 1 . . . A 719 ILE HG13 . 17932 1 39 . 1 1 24 24 ILE HD11 H 1 0.813 0.020 . 1 . . . A 719 ILE HD11 . 17932 1 40 . 1 1 24 24 ILE HD12 H 1 0.813 0.020 . 1 . . . A 719 ILE HD12 . 17932 1 41 . 1 1 24 24 ILE HD13 H 1 0.813 0.020 . 1 . . . A 719 ILE HD13 . 17932 1 42 . 1 1 24 24 ILE N N 15 121.952 0.300 . 1 . . . A 719 ILE N . 17932 1 43 . 1 1 25 25 THR H H 1 8.296 0.020 . 1 . . . A 720 THR H . 17932 1 44 . 1 1 25 25 THR HA H 1 4.359 0.020 . 1 . . . A 720 THR HA . 17932 1 45 . 1 1 25 25 THR HB H 1 4.174 0.020 . 1 . . . A 720 THR HB . 17932 1 46 . 1 1 25 25 THR HG21 H 1 1.100 0.020 . 1 . . . A 720 THR HG21 . 17932 1 47 . 1 1 25 25 THR HG22 H 1 1.100 0.020 . 1 . . . A 720 THR HG22 . 17932 1 48 . 1 1 25 25 THR HG23 H 1 1.100 0.020 . 1 . . . A 720 THR HG23 . 17932 1 49 . 1 1 25 25 THR N N 15 118.098 0.300 . 1 . . . A 720 THR N . 17932 1 50 . 1 1 26 26 ILE H H 1 8.156 0.020 . 1 . . . A 721 ILE H . 17932 1 51 . 1 1 26 26 ILE HA H 1 4.033 0.020 . 1 . . . A 721 ILE HA . 17932 1 52 . 1 1 26 26 ILE HB H 1 1.754 0.020 . 1 . . . A 721 ILE HB . 17932 1 53 . 1 1 26 26 ILE HG12 H 1 1.068 0.020 . 2 . . . A 721 ILE HG12 . 17932 1 54 . 1 1 26 26 ILE HG13 H 1 1.328 0.020 . 2 . . . A 721 ILE HG13 . 17932 1 55 . 1 1 26 26 ILE HD11 H 1 0.795 0.020 . 1 . . . A 721 ILE HD11 . 17932 1 56 . 1 1 26 26 ILE HD12 H 1 0.795 0.020 . 1 . . . A 721 ILE HD12 . 17932 1 57 . 1 1 26 26 ILE HD13 H 1 0.795 0.020 . 1 . . . A 721 ILE HD13 . 17932 1 58 . 1 1 26 26 ILE N N 15 122.588 0.300 . 1 . . . A 721 ILE N . 17932 1 59 . 1 1 27 27 HIS H H 1 8.346 0.020 . 1 . . . A 722 HIS H . 17932 1 60 . 1 1 27 27 HIS HA H 1 4.561 0.020 . 1 . . . A 722 HIS HA . 17932 1 61 . 1 1 27 27 HIS HB2 H 1 3.039 0.020 . 2 . . . A 722 HIS HB2 . 17932 1 62 . 1 1 27 27 HIS HB3 H 1 3.145 0.020 . 2 . . . A 722 HIS HB3 . 17932 1 63 . 1 1 27 27 HIS HD2 H 1 7.107 0.020 . 1 . . . A 722 HIS HD2 . 17932 1 64 . 1 1 27 27 HIS N N 15 122.251 0.300 . 1 . . . A 722 HIS N . 17932 1 65 . 1 1 28 28 ASP H H 1 8.155 0.020 . 1 . . . A 723 ASP H . 17932 1 66 . 1 1 28 28 ASP HA H 1 4.552 0.020 . 1 . . . A 723 ASP HA . 17932 1 67 . 1 1 28 28 ASP HB2 H 1 2.704 0.020 . 2 . . . A 723 ASP HB2 . 17932 1 68 . 1 1 28 28 ASP HB3 H 1 2.674 0.020 . 2 . . . A 723 ASP HB3 . 17932 1 69 . 1 1 28 28 ASP N N 15 120.954 0.300 . 1 . . . A 723 ASP N . 17932 1 70 . 1 1 29 29 ARG H H 1 8.322 0.020 . 1 . . . A 724 ARG H . 17932 1 71 . 1 1 29 29 ARG HA H 1 4.186 0.020 . 1 . . . A 724 ARG HA . 17932 1 72 . 1 1 29 29 ARG HB2 H 1 1.789 0.020 . 2 . . . A 724 ARG HB2 . 17932 1 73 . 1 1 29 29 ARG HB3 H 1 1.789 0.020 . 2 . . . A 724 ARG HB3 . 17932 1 74 . 1 1 29 29 ARG HG2 H 1 1.640 0.020 . 2 . . . A 724 ARG HG2 . 17932 1 75 . 1 1 29 29 ARG HG3 H 1 1.640 0.020 . 2 . . . A 724 ARG HG3 . 17932 1 76 . 1 1 29 29 ARG HD2 H 1 3.147 0.020 . 2 . . . A 724 ARG HD2 . 17932 1 77 . 1 1 29 29 ARG HD3 H 1 3.147 0.020 . 2 . . . A 724 ARG HD3 . 17932 1 78 . 1 1 29 29 ARG N N 15 121.468 0.300 . 1 . . . A 724 ARG N . 17932 1 79 . 1 1 30 30 LYS H H 1 8.382 0.020 . 1 . . . A 725 LYS H . 17932 1 80 . 1 1 30 30 LYS HA H 1 4.173 0.020 . 1 . . . A 725 LYS HA . 17932 1 81 . 1 1 30 30 LYS HB2 H 1 1.795 0.020 . 2 . . . A 725 LYS HB2 . 17932 1 82 . 1 1 30 30 LYS HB3 H 1 1.795 0.020 . 2 . . . A 725 LYS HB3 . 17932 1 83 . 1 1 30 30 LYS HG2 H 1 1.373 0.020 . 2 . . . A 725 LYS HG2 . 17932 1 84 . 1 1 30 30 LYS HG3 H 1 1.373 0.020 . 2 . . . A 725 LYS HG3 . 17932 1 85 . 1 1 30 30 LYS HE2 H 1 2.948 0.020 . 2 . . . A 725 LYS HE2 . 17932 1 86 . 1 1 30 30 LYS HE3 H 1 2.948 0.020 . 2 . . . A 725 LYS HE3 . 17932 1 87 . 1 1 30 30 LYS N N 15 121.800 0.300 . 1 . . . A 725 LYS N . 17932 1 88 . 1 1 31 31 GLU H H 1 8.323 0.020 . 1 . . . A 726 GLU H . 17932 1 89 . 1 1 31 31 GLU HA H 1 4.145 0.020 . 1 . . . A 726 GLU HA . 17932 1 90 . 1 1 31 31 GLU HB2 H 1 1.926 0.020 . 2 . . . A 726 GLU HB2 . 17932 1 91 . 1 1 31 31 GLU HB3 H 1 1.867 0.020 . 2 . . . A 726 GLU HB3 . 17932 1 92 . 1 1 31 31 GLU HG2 H 1 2.181 0.020 . 2 . . . A 726 GLU HG2 . 17932 1 93 . 1 1 31 31 GLU HG3 H 1 2.091 0.020 . 2 . . . A 726 GLU HG3 . 17932 1 94 . 1 1 31 31 GLU N N 15 120.681 0.300 . 1 . . . A 726 GLU N . 17932 1 95 . 1 1 32 32 PHE H H 1 8.151 0.020 . 1 . . . A 727 PHE H . 17932 1 96 . 1 1 32 32 PHE HA H 1 4.486 0.020 . 1 . . . A 727 PHE HA . 17932 1 97 . 1 1 32 32 PHE HB2 H 1 3.053 0.020 . 2 . . . A 727 PHE HB2 . 17932 1 98 . 1 1 32 32 PHE HB3 H 1 3.143 0.020 . 2 . . . A 727 PHE HB3 . 17932 1 99 . 1 1 32 32 PHE HD1 H 1 7.190 0.020 . 3 . . . A 727 PHE HD1 . 17932 1 100 . 1 1 32 32 PHE HD2 H 1 7.190 0.020 . 3 . . . A 727 PHE HD2 . 17932 1 101 . 1 1 32 32 PHE HE1 H 1 7.284 0.020 . 3 . . . A 727 PHE HE1 . 17932 1 102 . 1 1 32 32 PHE HE2 H 1 7.284 0.020 . 3 . . . A 727 PHE HE2 . 17932 1 103 . 1 1 32 32 PHE HZ H 1 7.098 0.020 . 1 . . . A 727 PHE HZ . 17932 1 104 . 1 1 32 32 PHE N N 15 120.355 0.300 . 1 . . . A 727 PHE N . 17932 1 105 . 1 1 33 33 ALA H H 1 8.114 0.020 . 1 . . . A 728 ALA H . 17932 1 106 . 1 1 33 33 ALA HA H 1 4.190 0.020 . 1 . . . A 728 ALA HA . 17932 1 107 . 1 1 33 33 ALA HB1 H 1 1.388 0.020 . 1 . . . A 728 ALA HB1 . 17932 1 108 . 1 1 33 33 ALA HB2 H 1 1.388 0.020 . 1 . . . A 728 ALA HB2 . 17932 1 109 . 1 1 33 33 ALA HB3 H 1 1.388 0.020 . 1 . . . A 728 ALA HB3 . 17932 1 110 . 1 1 33 33 ALA N N 15 123.526 0.300 . 1 . . . A 728 ALA N . 17932 1 111 . 1 1 34 34 LYS H H 1 7.957 0.020 . 1 . . . A 729 LYS H . 17932 1 112 . 1 1 34 34 LYS HA H 1 4.151 0.020 . 1 . . . A 729 LYS HA . 17932 1 113 . 1 1 34 34 LYS HB2 H 1 1.731 0.020 . 2 . . . A 729 LYS HB2 . 17932 1 114 . 1 1 34 34 LYS HB3 H 1 1.731 0.020 . 2 . . . A 729 LYS HB3 . 17932 1 115 . 1 1 34 34 LYS HD2 H 1 1.613 0.020 . 2 . . . A 729 LYS HD2 . 17932 1 116 . 1 1 34 34 LYS HD3 H 1 1.613 0.020 . 2 . . . A 729 LYS HD3 . 17932 1 117 . 1 1 34 34 LYS HE2 H 1 2.922 0.020 . 2 . . . A 729 LYS HE2 . 17932 1 118 . 1 1 34 34 LYS HE3 H 1 2.922 0.020 . 2 . . . A 729 LYS HE3 . 17932 1 119 . 1 1 34 34 LYS N N 15 119.476 0.300 . 1 . . . A 729 LYS N . 17932 1 120 . 1 1 35 35 PHE H H 1 8.040 0.020 . 1 . . . A 730 PHE H . 17932 1 121 . 1 1 35 35 PHE HA H 1 4.451 0.020 . 1 . . . A 730 PHE HA . 17932 1 122 . 1 1 35 35 PHE HB2 H 1 3.051 0.020 . 2 . . . A 730 PHE HB2 . 17932 1 123 . 1 1 35 35 PHE HB3 H 1 3.134 0.020 . 2 . . . A 730 PHE HB3 . 17932 1 124 . 1 1 35 35 PHE HD1 H 1 7.191 0.020 . 3 . . . A 730 PHE HD1 . 17932 1 125 . 1 1 35 35 PHE HD2 H 1 7.191 0.020 . 3 . . . A 730 PHE HD2 . 17932 1 126 . 1 1 35 35 PHE HE1 H 1 7.280 0.020 . 3 . . . A 730 PHE HE1 . 17932 1 127 . 1 1 35 35 PHE HE2 H 1 7.280 0.020 . 3 . . . A 730 PHE HE2 . 17932 1 128 . 1 1 35 35 PHE N N 15 120.504 0.300 . 1 . . . A 730 PHE N . 17932 1 129 . 1 1 36 36 GLU H H 1 8.281 0.020 . 1 . . . A 731 GLU H . 17932 1 130 . 1 1 36 36 GLU HA H 1 4.031 0.020 . 1 . . . A 731 GLU HA . 17932 1 131 . 1 1 36 36 GLU HB2 H 1 1.938 0.020 . 2 . . . A 731 GLU HB2 . 17932 1 132 . 1 1 36 36 GLU HB3 H 1 1.938 0.020 . 2 . . . A 731 GLU HB3 . 17932 1 133 . 1 1 36 36 GLU HG2 H 1 2.121 0.020 . 2 . . . A 731 GLU HG2 . 17932 1 134 . 1 1 36 36 GLU HG3 H 1 2.121 0.020 . 2 . . . A 731 GLU HG3 . 17932 1 135 . 1 1 36 36 GLU N N 15 120.883 0.300 . 1 . . . A 731 GLU N . 17932 1 136 . 1 1 37 37 GLU H H 1 8.222 0.020 . 1 . . . A 732 GLU H . 17932 1 137 . 1 1 37 37 GLU HA H 1 4.039 0.020 . 1 . . . A 732 GLU HA . 17932 1 138 . 1 1 37 37 GLU HB2 H 1 2.013 0.020 . 2 . . . A 732 GLU HB2 . 17932 1 139 . 1 1 37 37 GLU HB3 H 1 2.013 0.020 . 2 . . . A 732 GLU HB3 . 17932 1 140 . 1 1 37 37 GLU HG2 H 1 2.309 0.020 . 2 . . . A 732 GLU HG2 . 17932 1 141 . 1 1 37 37 GLU HG3 H 1 2.209 0.020 . 2 . . . A 732 GLU HG3 . 17932 1 142 . 1 1 37 37 GLU N N 15 120.686 0.300 . 1 . . . A 732 GLU N . 17932 1 143 . 1 1 38 38 GLU H H 1 8.202 0.020 . 1 . . . A 733 GLU H . 17932 1 144 . 1 1 38 38 GLU HA H 1 4.080 0.020 . 1 . . . A 733 GLU HA . 17932 1 145 . 1 1 38 38 GLU HB2 H 1 2.031 0.020 . 2 . . . A 733 GLU HB2 . 17932 1 146 . 1 1 38 38 GLU HB3 H 1 2.031 0.020 . 2 . . . A 733 GLU HB3 . 17932 1 147 . 1 1 38 38 GLU HG2 H 1 2.306 0.020 . 2 . . . A 733 GLU HG2 . 17932 1 148 . 1 1 38 38 GLU HG3 H 1 2.218 0.020 . 2 . . . A 733 GLU HG3 . 17932 1 149 . 1 1 38 38 GLU N N 15 121.278 0.300 . 1 . . . A 733 GLU N . 17932 1 150 . 1 1 39 39 ARG H H 1 8.102 0.020 . 1 . . . A 734 ARG H . 17932 1 151 . 1 1 39 39 ARG HA H 1 4.042 0.020 . 1 . . . A 734 ARG HA . 17932 1 152 . 1 1 39 39 ARG HB2 H 1 1.698 0.020 . 2 . . . A 734 ARG HB2 . 17932 1 153 . 1 1 39 39 ARG HB3 H 1 1.751 0.020 . 2 . . . A 734 ARG HB3 . 17932 1 154 . 1 1 39 39 ARG HG2 H 1 1.523 0.020 . 2 . . . A 734 ARG HG2 . 17932 1 155 . 1 1 39 39 ARG HG3 H 1 1.523 0.020 . 2 . . . A 734 ARG HG3 . 17932 1 156 . 1 1 39 39 ARG HD2 H 1 3.052 0.020 . 2 . . . A 734 ARG HD2 . 17932 1 157 . 1 1 39 39 ARG HD3 H 1 3.052 0.020 . 2 . . . A 734 ARG HD3 . 17932 1 158 . 1 1 39 39 ARG N N 15 120.498 0.300 . 1 . . . A 734 ARG N . 17932 1 159 . 1 1 40 40 ALA H H 1 7.934 0.020 . 1 . . . A 735 ALA H . 17932 1 160 . 1 1 40 40 ALA HA H 1 4.160 0.020 . 1 . . . A 735 ALA HA . 17932 1 161 . 1 1 40 40 ALA HB1 H 1 1.253 0.020 . 1 . . . A 735 ALA HB1 . 17932 1 162 . 1 1 40 40 ALA HB2 H 1 1.253 0.020 . 1 . . . A 735 ALA HB2 . 17932 1 163 . 1 1 40 40 ALA HB3 H 1 1.253 0.020 . 1 . . . A 735 ALA HB3 . 17932 1 164 . 1 1 40 40 ALA N N 15 123.267 0.300 . 1 . . . A 735 ALA N . 17932 1 165 . 1 1 41 41 ARG H H 1 7.926 0.020 . 1 . . . A 736 ARG H . 17932 1 166 . 1 1 41 41 ARG HA H 1 4.111 0.020 . 1 . . . A 736 ARG HA . 17932 1 167 . 1 1 41 41 ARG HB2 H 1 1.664 0.020 . 2 . . . A 736 ARG HB2 . 17932 1 168 . 1 1 41 41 ARG HB3 H 1 1.664 0.020 . 2 . . . A 736 ARG HB3 . 17932 1 169 . 1 1 41 41 ARG N N 15 118.979 0.300 . 1 . . . A 736 ARG N . 17932 1 170 . 1 1 42 42 ALA H H 1 7.944 0.020 . 1 . . . A 737 ALA H . 17932 1 171 . 1 1 42 42 ALA HA H 1 4.160 0.020 . 1 . . . A 737 ALA HA . 17932 1 172 . 1 1 42 42 ALA HB1 H 1 1.393 0.020 . 1 . . . A 737 ALA HB1 . 17932 1 173 . 1 1 42 42 ALA HB2 H 1 1.393 0.020 . 1 . . . A 737 ALA HB2 . 17932 1 174 . 1 1 42 42 ALA HB3 H 1 1.393 0.020 . 1 . . . A 737 ALA HB3 . 17932 1 175 . 1 1 42 42 ALA N N 15 122.585 0.300 . 1 . . . A 737 ALA N . 17932 1 176 . 1 1 43 43 LYS H H 1 7.875 0.020 . 1 . . . A 738 LYS H . 17932 1 177 . 1 1 43 43 LYS HA H 1 4.077 0.020 . 1 . . . A 738 LYS HA . 17932 1 178 . 1 1 43 43 LYS HB2 H 1 1.682 0.020 . 2 . . . A 738 LYS HB2 . 17932 1 179 . 1 1 43 43 LYS HB3 H 1 1.756 0.020 . 2 . . . A 738 LYS HB3 . 17932 1 180 . 1 1 43 43 LYS HD2 H 1 1.561 0.020 . 2 . . . A 738 LYS HD2 . 17932 1 181 . 1 1 43 43 LYS HD3 H 1 1.561 0.020 . 2 . . . A 738 LYS HD3 . 17932 1 182 . 1 1 43 43 LYS HE2 H 1 3.112 0.020 . 2 . . . A 738 LYS HE2 . 17932 1 183 . 1 1 43 43 LYS HE3 H 1 3.112 0.020 . 2 . . . A 738 LYS HE3 . 17932 1 184 . 1 1 43 43 LYS N N 15 118.696 0.300 . 1 . . . A 738 LYS N . 17932 1 185 . 1 1 44 44 TRP H H 1 7.851 0.020 . 1 . . . A 739 TRP H . 17932 1 186 . 1 1 44 44 TRP HA H 1 4.631 0.020 . 1 . . . A 739 TRP HA . 17932 1 187 . 1 1 44 44 TRP HB2 H 1 3.208 0.020 . 2 . . . A 739 TRP HB2 . 17932 1 188 . 1 1 44 44 TRP HB3 H 1 3.291 0.020 . 2 . . . A 739 TRP HB3 . 17932 1 189 . 1 1 44 44 TRP HD1 H 1 7.184 0.020 . 1 . . . A 739 TRP HD1 . 17932 1 190 . 1 1 44 44 TRP HE1 H 1 10.134 0.020 . 1 . . . A 739 TRP HE1 . 17932 1 191 . 1 1 44 44 TRP HE3 H 1 7.558 0.020 . 1 . . . A 739 TRP HE3 . 17932 1 192 . 1 1 44 44 TRP HZ2 H 1 7.407 0.020 . 1 . . . A 739 TRP HZ2 . 17932 1 193 . 1 1 44 44 TRP HH2 H 1 7.075 0.020 . 1 . . . A 739 TRP HH2 . 17932 1 194 . 1 1 44 44 TRP N N 15 120.356 0.300 . 1 . . . A 739 TRP N . 17932 1 195 . 1 1 44 44 TRP NE1 N 15 129.484 0.300 . 1 . . . A 739 TRP NE1 . 17932 1 196 . 1 1 45 45 ASP H H 1 8.186 0.020 . 1 . . . A 740 ASP H . 17932 1 197 . 1 1 45 45 ASP HA H 1 4.626 0.020 . 1 . . . A 740 ASP HA . 17932 1 198 . 1 1 45 45 ASP HB2 H 1 2.508 0.020 . 2 . . . A 740 ASP HB2 . 17932 1 199 . 1 1 45 45 ASP HB3 H 1 2.591 0.020 . 2 . . . A 740 ASP HB3 . 17932 1 200 . 1 1 45 45 ASP N N 15 121.704 0.300 . 1 . . . A 740 ASP N . 17932 1 201 . 1 1 46 46 THR H H 1 7.981 0.020 . 1 . . . A 741 THR H . 17932 1 202 . 1 1 46 46 THR HA H 1 4.579 0.020 . 1 . . . A 741 THR HA . 17932 1 203 . 1 1 46 46 THR HB H 1 4.172 0.020 . 1 . . . A 741 THR HB . 17932 1 204 . 1 1 46 46 THR HG21 H 1 1.148 0.020 . 1 . . . A 741 THR HG21 . 17932 1 205 . 1 1 46 46 THR HG22 H 1 1.148 0.020 . 1 . . . A 741 THR HG22 . 17932 1 206 . 1 1 46 46 THR HG23 H 1 1.148 0.020 . 1 . . . A 741 THR HG23 . 17932 1 207 . 1 1 46 46 THR N N 15 113.983 0.300 . 1 . . . A 741 THR N . 17932 1 208 . 1 1 47 47 ALA H H 1 8.158 0.020 . 1 . . . A 742 ALA H . 17932 1 209 . 1 1 47 47 ALA HA H 1 4.191 0.020 . 1 . . . A 742 ALA HA . 17932 1 210 . 1 1 47 47 ALA HB1 H 1 1.342 0.020 . 1 . . . A 742 ALA HB1 . 17932 1 211 . 1 1 47 47 ALA HB2 H 1 1.342 0.020 . 1 . . . A 742 ALA HB2 . 17932 1 212 . 1 1 47 47 ALA HB3 H 1 1.342 0.020 . 1 . . . A 742 ALA HB3 . 17932 1 213 . 1 1 47 47 ALA N N 15 124.742 0.300 . 1 . . . A 742 ALA N . 17932 1 214 . 1 1 48 48 ASN H H 1 8.103 0.020 . 1 . . . A 743 ASN H . 17932 1 215 . 1 1 48 48 ASN HA H 1 4.600 0.020 . 1 . . . A 743 ASN HA . 17932 1 216 . 1 1 48 48 ASN HB2 H 1 2.713 0.020 . 2 . . . A 743 ASN HB2 . 17932 1 217 . 1 1 48 48 ASN HB3 H 1 2.572 0.020 . 2 . . . A 743 ASN HB3 . 17932 1 218 . 1 1 48 48 ASN HD21 H 1 6.817 0.020 . 2 . . . A 743 ASN HD21 . 17932 1 219 . 1 1 48 48 ASN HD22 H 1 7.564 0.020 . 2 . . . A 743 ASN HD22 . 17932 1 220 . 1 1 48 48 ASN N N 15 116.202 0.300 . 1 . . . A 743 ASN N . 17932 1 221 . 1 1 48 48 ASN ND2 N 15 113.482 0.300 . 1 . . . A 743 ASN ND2 . 17932 1 222 . 1 1 49 49 ASN H H 1 8.095 0.020 . 1 . . . A 744 ASN H . 17932 1 223 . 1 1 49 49 ASN HA H 1 4.886 0.020 . 1 . . . A 744 ASN HA . 17932 1 224 . 1 1 49 49 ASN HB2 H 1 2.641 0.020 . 2 . . . A 744 ASN HB2 . 17932 1 225 . 1 1 49 49 ASN HB3 H 1 2.774 0.020 . 2 . . . A 744 ASN HB3 . 17932 1 226 . 1 1 49 49 ASN HD21 H 1 7.678 0.020 . 2 . . . A 744 ASN HD21 . 17932 1 227 . 1 1 49 49 ASN HD22 H 1 6.870 0.020 . 2 . . . A 744 ASN HD22 . 17932 1 228 . 1 1 49 49 ASN N N 15 119.857 0.300 . 1 . . . A 744 ASN N . 17932 1 229 . 1 1 49 49 ASN ND2 N 15 113.113 0.300 . 1 . . . A 744 ASN ND2 . 17932 1 230 . 1 1 50 50 PRO HA H 1 4.346 0.020 . 1 . . . A 745 PRO HA . 17932 1 231 . 1 1 50 50 PRO HB2 H 1 2.228 0.020 . 2 . . . A 745 PRO HB2 . 17932 1 232 . 1 1 50 50 PRO HB3 H 1 2.228 0.020 . 2 . . . A 745 PRO HB3 . 17932 1 233 . 1 1 50 50 PRO HG2 H 1 1.943 0.020 . 2 . . . A 745 PRO HG2 . 17932 1 234 . 1 1 50 50 PRO HG3 H 1 1.834 0.020 . 2 . . . A 745 PRO HG3 . 17932 1 235 . 1 1 50 50 PRO HD2 H 1 3.676 0.020 . 2 . . . A 745 PRO HD2 . 17932 1 236 . 1 1 50 50 PRO HD3 H 1 3.726 0.020 . 2 . . . A 745 PRO HD3 . 17932 1 237 . 1 1 51 51 LEU H H 1 8.094 0.020 . 1 . . . A 746 LEU H . 17932 1 238 . 1 1 51 51 LEU HA H 1 4.188 0.020 . 1 . . . A 746 LEU HA . 17932 1 239 . 1 1 51 51 LEU HB2 H 1 1.506 0.020 . 2 . . . A 746 LEU HB2 . 17932 1 240 . 1 1 51 51 LEU HB3 H 1 1.506 0.020 . 2 . . . A 746 LEU HB3 . 17932 1 241 . 1 1 51 51 LEU HG H 1 1.384 0.020 . 1 . . . A 746 LEU HG . 17932 1 242 . 1 1 51 51 LEU HD11 H 1 0.839 0.020 . 2 . . . A 746 LEU HD11 . 17932 1 243 . 1 1 51 51 LEU HD12 H 1 0.839 0.020 . 2 . . . A 746 LEU HD12 . 17932 1 244 . 1 1 51 51 LEU HD13 H 1 0.839 0.020 . 2 . . . A 746 LEU HD13 . 17932 1 245 . 1 1 51 51 LEU HD21 H 1 0.773 0.020 . 2 . . . A 746 LEU HD21 . 17932 1 246 . 1 1 51 51 LEU HD22 H 1 0.773 0.020 . 2 . . . A 746 LEU HD22 . 17932 1 247 . 1 1 51 51 LEU HD23 H 1 0.773 0.020 . 2 . . . A 746 LEU HD23 . 17932 1 248 . 1 1 51 51 LEU N N 15 119.856 0.300 . 1 . . . A 746 LEU N . 17932 1 249 . 1 1 52 52 PTR H H 1 7.823 0.020 . . . . . A 747 PTR H . 17932 1 250 . 1 1 52 52 PTR HA H 1 4.520 0.020 . . . . . A 747 PTR HA . 17932 1 251 . 1 1 52 52 PTR HB2 H 1 2.926 0.020 . . . . . A 747 PTR HB2 . 17932 1 252 . 1 1 52 52 PTR HB3 H 1 3.043 0.020 . . . . . A 747 PTR HB3 . 17932 1 253 . 1 1 52 52 PTR N N 15 119.552 0.300 . . . . . A 747 PTR N . 17932 1 254 . 1 1 52 52 PTR HD1 H 1 7.053 0.020 . . . . . A 747 PTR QD . 17932 1 255 . 1 1 52 52 PTR HD2 H 1 7.053 0.020 . . . . . A 747 PTR QD . 17932 1 256 . 1 1 52 52 PTR HE1 H 1 6.934 0.020 . . . . . A 747 PTR QE . 17932 1 257 . 1 1 52 52 PTR HE2 H 1 6.934 0.020 . . . . . A 747 PTR QE . 17932 1 258 . 1 1 53 53 LYS H H 1 7.933 0.020 . 1 . . . A 748 LYS H . 17932 1 259 . 1 1 53 53 LYS HA H 1 4.170 0.020 . 1 . . . A 748 LYS HA . 17932 1 260 . 1 1 53 53 LYS HB2 H 1 1.736 0.020 . 2 . . . A 748 LYS HB2 . 17932 1 261 . 1 1 53 53 LYS HB3 H 1 1.736 0.020 . 2 . . . A 748 LYS HB3 . 17932 1 262 . 1 1 53 53 LYS HG2 H 1 1.275 0.020 . 2 . . . A 748 LYS HG2 . 17932 1 263 . 1 1 53 53 LYS HG3 H 1 1.275 0.020 . 2 . . . A 748 LYS HG3 . 17932 1 264 . 1 1 53 53 LYS HD2 H 1 1.637 0.020 . 2 . . . A 748 LYS HD2 . 17932 1 265 . 1 1 53 53 LYS HD3 H 1 1.637 0.020 . 2 . . . A 748 LYS HD3 . 17932 1 266 . 1 1 53 53 LYS HE2 H 1 2.936 0.020 . 2 . . . A 748 LYS HE2 . 17932 1 267 . 1 1 53 53 LYS HE3 H 1 2.936 0.020 . 2 . . . A 748 LYS HE3 . 17932 1 268 . 1 1 53 53 LYS N N 15 122.254 0.300 . 1 . . . A 748 LYS N . 17932 1 269 . 1 1 54 54 GLU H H 1 8.331 0.020 . 1 . . . A 749 GLU H . 17932 1 270 . 1 1 54 54 GLU HA H 1 4.174 0.020 . 1 . . . A 749 GLU HA . 17932 1 271 . 1 1 54 54 GLU HB2 H 1 1.909 0.020 . 2 . . . A 749 GLU HB2 . 17932 1 272 . 1 1 54 54 GLU HB3 H 1 2.034 0.020 . 2 . . . A 749 GLU HB3 . 17932 1 273 . 1 1 54 54 GLU HG2 H 1 2.262 0.020 . 2 . . . A 749 GLU HG2 . 17932 1 274 . 1 1 54 54 GLU HG3 H 1 2.262 0.020 . 2 . . . A 749 GLU HG3 . 17932 1 275 . 1 1 54 54 GLU N N 15 121.972 0.300 . 1 . . . A 749 GLU N . 17932 1 276 . 1 1 55 55 ALA H H 1 8.406 0.020 . 1 . . . A 750 ALA H . 17932 1 277 . 1 1 55 55 ALA HA H 1 4.325 0.020 . 1 . . . A 750 ALA HA . 17932 1 278 . 1 1 55 55 ALA HB1 H 1 1.385 0.020 . 1 . . . A 750 ALA HB1 . 17932 1 279 . 1 1 55 55 ALA HB2 H 1 1.385 0.020 . 1 . . . A 750 ALA HB2 . 17932 1 280 . 1 1 55 55 ALA HB3 H 1 1.385 0.020 . 1 . . . A 750 ALA HB3 . 17932 1 281 . 1 1 55 55 ALA N N 15 125.344 0.300 . 1 . . . A 750 ALA N . 17932 1 282 . 1 1 56 56 THR H H 1 8.089 0.020 . 1 . . . A 751 THR H . 17932 1 283 . 1 1 56 56 THR HA H 1 4.328 0.020 . 1 . . . A 751 THR HA . 17932 1 284 . 1 1 56 56 THR HB H 1 4.227 0.020 . 1 . . . A 751 THR HB . 17932 1 285 . 1 1 56 56 THR HG21 H 1 1.158 0.020 . 1 . . . A 751 THR HG21 . 17932 1 286 . 1 1 56 56 THR HG22 H 1 1.158 0.020 . 1 . . . A 751 THR HG22 . 17932 1 287 . 1 1 56 56 THR HG23 H 1 1.158 0.020 . 1 . . . A 751 THR HG23 . 17932 1 288 . 1 1 56 56 THR N N 15 112.838 0.300 . 1 . . . A 751 THR N . 17932 1 289 . 1 1 57 57 SER H H 1 8.272 0.020 . 1 . . . A 752 SER H . 17932 1 290 . 1 1 57 57 SER HA H 1 4.490 0.020 . 1 . . . A 752 SER HA . 17932 1 291 . 1 1 57 57 SER HB2 H 1 3.783 0.020 . 2 . . . A 752 SER HB2 . 17932 1 292 . 1 1 57 57 SER HB3 H 1 3.848 0.020 . 2 . . . A 752 SER HB3 . 17932 1 293 . 1 1 57 57 SER N N 15 117.970 0.300 . 1 . . . A 752 SER N . 17932 1 294 . 1 1 58 58 THR H H 1 8.090 0.020 . 1 . . . A 753 THR H . 17932 1 295 . 1 1 58 58 THR HA H 1 4.333 0.020 . 1 . . . A 753 THR HA . 17932 1 296 . 1 1 58 58 THR HB H 1 4.153 0.020 . 1 . . . A 753 THR HB . 17932 1 297 . 1 1 58 58 THR HG21 H 1 1.077 0.020 . 1 . . . A 753 THR HG21 . 17932 1 298 . 1 1 58 58 THR HG22 H 1 1.077 0.020 . 1 . . . A 753 THR HG22 . 17932 1 299 . 1 1 58 58 THR HG23 H 1 1.077 0.020 . 1 . . . A 753 THR HG23 . 17932 1 300 . 1 1 58 58 THR N N 15 115.676 0.300 . 1 . . . A 753 THR N . 17932 1 301 . 1 1 59 59 PHE H H 1 8.187 0.020 . 1 . . . A 754 PHE H . 17932 1 302 . 1 1 59 59 PHE HA H 1 4.713 0.020 . 1 . . . A 754 PHE HA . 17932 1 303 . 1 1 59 59 PHE HB2 H 1 3.124 0.020 . 2 . . . A 754 PHE HB2 . 17932 1 304 . 1 1 59 59 PHE HB3 H 1 2.986 0.020 . 2 . . . A 754 PHE HB3 . 17932 1 305 . 1 1 59 59 PHE HD1 H 1 7.187 0.020 . 3 . . . A 754 PHE HD1 . 17932 1 306 . 1 1 59 59 PHE HD2 H 1 7.187 0.020 . 3 . . . A 754 PHE HD2 . 17932 1 307 . 1 1 59 59 PHE HE1 H 1 7.284 0.020 . 3 . . . A 754 PHE HE1 . 17932 1 308 . 1 1 59 59 PHE HE2 H 1 7.284 0.020 . 3 . . . A 754 PHE HE2 . 17932 1 309 . 1 1 59 59 PHE N N 15 122.160 0.300 . 1 . . . A 754 PHE N . 17932 1 310 . 1 1 60 60 THR H H 1 8.015 0.020 . 1 . . . A 755 THR H . 17932 1 311 . 1 1 60 60 THR HA H 1 4.265 0.020 . 1 . . . A 755 THR HA . 17932 1 312 . 1 1 60 60 THR HB H 1 4.128 0.020 . 1 . . . A 755 THR HB . 17932 1 313 . 1 1 60 60 THR HG21 H 1 1.134 0.020 . 1 . . . A 755 THR HG21 . 17932 1 314 . 1 1 60 60 THR HG22 H 1 1.134 0.020 . 1 . . . A 755 THR HG22 . 17932 1 315 . 1 1 60 60 THR HG23 H 1 1.134 0.020 . 1 . . . A 755 THR HG23 . 17932 1 316 . 1 1 60 60 THR N N 15 115.583 0.300 . 1 . . . A 755 THR N . 17932 1 317 . 1 1 61 61 ASN H H 1 8.340 0.020 . 1 . . . A 756 ASN H . 17932 1 318 . 1 1 61 61 ASN HA H 1 4.753 0.020 . 1 . . . A 756 ASN HA . 17932 1 319 . 1 1 61 61 ASN HB2 H 1 2.699 0.020 . 2 . . . A 756 ASN HB2 . 17932 1 320 . 1 1 61 61 ASN HB3 H 1 2.797 0.020 . 2 . . . A 756 ASN HB3 . 17932 1 321 . 1 1 61 61 ASN HD21 H 1 7.583 0.020 . 2 . . . A 756 ASN HD21 . 17932 1 322 . 1 1 61 61 ASN HD22 H 1 6.885 0.020 . 2 . . . A 756 ASN HD22 . 17932 1 323 . 1 1 61 61 ASN N N 15 121.324 0.300 . 1 . . . A 756 ASN N . 17932 1 324 . 1 1 61 61 ASN ND2 N 15 112.716 0.300 . 1 . . . A 756 ASN ND2 . 17932 1 325 . 1 1 62 62 ILE H H 1 8.076 0.020 . 1 . . . A 757 ILE H . 17932 1 326 . 1 1 62 62 ILE HA H 1 4.176 0.020 . 1 . . . A 757 ILE HA . 17932 1 327 . 1 1 62 62 ILE HB H 1 1.808 0.020 . 1 . . . A 757 ILE HB . 17932 1 328 . 1 1 62 62 ILE HG12 H 1 1.112 0.020 . 1 . . . A 757 ILE HG12 . 17932 1 329 . 1 1 62 62 ILE HG13 H 1 1.112 0.020 . 1 . . . A 757 ILE HG13 . 17932 1 330 . 1 1 62 62 ILE HD11 H 1 0.797 0.020 . 1 . . . A 757 ILE HD11 . 17932 1 331 . 1 1 62 62 ILE HD12 H 1 0.797 0.020 . 1 . . . A 757 ILE HD12 . 17932 1 332 . 1 1 62 62 ILE HD13 H 1 0.797 0.020 . 1 . . . A 757 ILE HD13 . 17932 1 333 . 1 1 62 62 ILE N N 15 121.251 0.300 . 1 . . . A 757 ILE N . 17932 1 334 . 1 1 63 63 THR H H 1 8.140 0.020 . 1 . . . A 758 THR H . 17932 1 335 . 1 1 63 63 THR HA H 1 4.264 0.020 . 1 . . . A 758 THR HA . 17932 1 336 . 1 1 63 63 THR HB H 1 4.065 0.020 . 1 . . . A 758 THR HB . 17932 1 337 . 1 1 63 63 THR HG21 H 1 1.105 0.020 . 1 . . . A 758 THR HG21 . 17932 1 338 . 1 1 63 63 THR HG22 H 1 1.105 0.020 . 1 . . . A 758 THR HG22 . 17932 1 339 . 1 1 63 63 THR HG23 H 1 1.105 0.020 . 1 . . . A 758 THR HG23 . 17932 1 340 . 1 1 63 63 THR N N 15 118.250 0.300 . 1 . . . A 758 THR N . 17932 1 341 . 1 1 64 64 TYR H H 1 8.233 0.020 . 1 . . . A 759 TYR H . 17932 1 342 . 1 1 64 64 TYR HA H 1 4.528 0.020 . 1 . . . A 759 TYR HA . 17932 1 343 . 1 1 64 64 TYR HB2 H 1 2.939 0.020 . 2 . . . A 759 TYR HB2 . 17932 1 344 . 1 1 64 64 TYR HB3 H 1 2.939 0.020 . 2 . . . A 759 TYR HB3 . 17932 1 345 . 1 1 64 64 TYR HD1 H 1 7.077 0.020 . 3 . . . A 759 TYR HD1 . 17932 1 346 . 1 1 64 64 TYR HD2 H 1 7.077 0.020 . 3 . . . A 759 TYR HD2 . 17932 1 347 . 1 1 64 64 TYR HE1 H 1 6.770 0.020 . 3 . . . A 759 TYR HE1 . 17932 1 348 . 1 1 64 64 TYR HE2 H 1 6.770 0.020 . 3 . . . A 759 TYR HE2 . 17932 1 349 . 1 1 64 64 TYR N N 15 123.728 0.300 . 1 . . . A 759 TYR N . 17932 1 350 . 1 1 65 65 ARG H H 1 8.226 0.020 . 1 . . . A 760 ARG H . 17932 1 351 . 1 1 65 65 ARG HA H 1 4.241 0.020 . 1 . . . A 760 ARG HA . 17932 1 352 . 1 1 65 65 ARG HB2 H 1 1.802 0.020 . 2 . . . A 760 ARG HB2 . 17932 1 353 . 1 1 65 65 ARG HB3 H 1 1.802 0.020 . 2 . . . A 760 ARG HB3 . 17932 1 354 . 1 1 65 65 ARG HG2 H 1 1.592 0.020 . 2 . . . A 760 ARG HG2 . 17932 1 355 . 1 1 65 65 ARG HG3 H 1 1.528 0.020 . 2 . . . A 760 ARG HG3 . 17932 1 356 . 1 1 65 65 ARG HD2 H 1 3.126 0.020 . 2 . . . A 760 ARG HD2 . 17932 1 357 . 1 1 65 65 ARG HD3 H 1 3.126 0.020 . 2 . . . A 760 ARG HD3 . 17932 1 358 . 1 1 65 65 ARG N N 15 124.423 0.300 . 1 . . . A 760 ARG N . 17932 1 359 . 1 1 66 66 GLY H H 1 7.700 0.020 . 1 . . . A 761 GLY H . 17932 1 360 . 1 1 66 66 GLY HA2 H 1 3.882 0.020 . 2 . . . A 761 GLY HA2 . 17932 1 361 . 1 1 66 66 GLY HA3 H 1 3.933 0.020 . 2 . . . A 761 GLY HA3 . 17932 1 362 . 1 1 66 66 GLY N N 15 109.761 0.300 . 1 . . . A 761 GLY N . 17932 1 363 . 1 1 67 67 THR H H 1 7.666 0.020 . 1 . . . A 762 THR H . 17932 1 364 . 1 1 67 67 THR HA H 1 4.249 0.020 . 1 . . . A 762 THR HA . 17932 1 365 . 1 1 67 67 THR HB H 1 4.156 0.020 . 1 . . . A 762 THR HB . 17932 1 366 . 1 1 67 67 THR HG21 H 1 1.136 0.020 . 1 . . . A 762 THR HG21 . 17932 1 367 . 1 1 67 67 THR HG22 H 1 1.136 0.020 . 1 . . . A 762 THR HG22 . 17932 1 368 . 1 1 67 67 THR HG23 H 1 1.136 0.020 . 1 . . . A 762 THR HG23 . 17932 1 369 . 1 1 67 67 THR N N 15 118.285 0.300 . 1 . . . A 762 THR N . 17932 1 stop_ save_