data_17458 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 17458 _Entry.Title ; NMR STRUCTURE OF THYMOSIN ALPHA-1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2011-02-11 _Entry.Accession_date 2011-02-11 _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 Miguel Elizondo-Riojas . A. . 17458 2 David Gorenstein . G. . 17458 3 David Volk . E. . 17458 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' . 17458 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID IMMUNOPOTENTIATION . 17458 'LYMPHOCYTE MEMBRANE BINDING PEPTIDE' . 17458 'T-CELL DIFFERENTIATION' . 17458 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 17458 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 188 17458 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 3 . . 2012-03-09 2011-02-11 update BMRB 'update entry citation' 17458 2 . . 2012-01-06 2011-02-11 update author 'update chemical shifts' 17458 1 . . 2011-12-08 2011-02-11 original author 'original release' 17458 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2L9I 'BMRB Entry Tracking System' 17458 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 17458 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22115779 _Citation.Full_citation . _Citation.Title 'NMR structure of human thymosin alpha-1.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 416 _Citation.Journal_issue 3-4 _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 356 _Citation.Page_last 361 _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 Miguel-Angel Elizondo-Riojas . . . 17458 1 2 Steven Chamow . M. . 17458 1 3 Cynthia Tuthill . W. . 17458 1 4 David Gorenstein . G. . 17458 1 5 David Volk . E. . 17458 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 17458 _Assembly.ID 1 _Assembly.Name Thymosin-Alpha1 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 Thymosin-Alpha1 1 $Thymosin-Alpha1 A . yes native no no . . . 17458 1 2 ACE 2 $ACE B . yes native no no . . . 17458 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Thymosin-Alpha1 _Entity.Sf_category entity _Entity.Sf_framecode Thymosin-Alpha1 _Entity.Entry_ID 17458 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Thymosin-Alpha1 _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 ; SDAAVDTSSEITTKDLKEKK EVVEEAEN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ACE _Entity.Nonpolymer_comp_label $chem_comp_ACE _Entity.Number_of_monomers 28 _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 3070.300 _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 19901 . Thymosin_alpha_1_polypeptide . . . . . 100.00 29 100.00 100.00 2.25e-07 . . . . 17458 1 2 no PDB 2L9I . "Nmr Structure Of Thymosin Alpha-1" . . . . . 100.00 29 100.00 100.00 2.25e-07 . . . . 17458 1 3 no PDB 2MNQ . "1h, 13c, And 15n Chemical Shift Assignments For Thymosin Alpha 1" . . . . . 100.00 29 100.00 100.00 2.25e-07 . . . . 17458 1 4 no DBJ BAC29913 . "unnamed protein product [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1 5 no DBJ BAC39141 . "unnamed protein product [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1 6 no DBJ BAC40090 . "unnamed protein product [Mus musculus]" . . . . . 100.00 171 100.00 100.00 3.47e-07 . . . . 17458 1 7 no DBJ BAD97325 . "prothymosin, alpha (gene sequence 28) variant [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 2.54e-07 . . . . 17458 1 8 no DBJ BAE20932 . "unnamed protein product [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1 9 no EMBL CAA39028 . "alpha-prothymosin [Rattus rattus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1 10 no EMBL CAA39601 . "prothymosin alpha [Mus musculus]" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1 11 no EMBL CAH92370 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 110 100.00 100.00 2.70e-07 . . . . 17458 1 12 no GB AAA40758 . "alpha-prothymosin [Rattus norvegicus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1 13 no GB AAA41931 . "prothymosin-alpha [Rattus norvegicus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1 14 no GB AAA41941 . "prothymosin-alpha, partial [Rattus norvegicus]" . . . . . 100.00 87 100.00 100.00 1.59e-07 . . . . 17458 1 15 no GB AAA41942 . "prothymosin-alpha, partial [Rattus norvegicus]" . . . . . 100.00 87 100.00 100.00 1.57e-07 . . . . 17458 1 16 no GB AAA42241 . "prothymosin precursor [Rattus norvegicus]" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1 17 no PRF 770552A . "thymosin alpha1" . . . . . 100.00 28 100.00 100.00 2.24e-07 . . . . 17458 1 18 no REF NP_001092755 . "prothymosin alpha isoform 1 [Homo sapiens]" . . . . . 100.00 111 100.00 100.00 2.59e-07 . . . . 17458 1 19 no REF NP_001126395 . "prothymosin alpha [Pongo abelii]" . . . . . 100.00 110 100.00 100.00 2.70e-07 . . . . 17458 1 20 no REF NP_001153558 . "prothymosin alpha [Sus scrofa]" . . . . . 100.00 110 100.00 100.00 2.46e-07 . . . . 17458 1 21 no REF NP_001291804 . "prothymosin, alpha [Ailuropoda melanoleuca]" . . . . . 100.00 110 100.00 100.00 2.46e-07 . . . . 17458 1 22 no REF NP_002814 . "prothymosin alpha isoform 2 [Homo sapiens]" . . . . . 100.00 110 100.00 100.00 2.54e-07 . . . . 17458 1 23 no SP P01252 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 110 100.00 100.00 2.46e-07 . . . . 17458 1 24 no SP P06302 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 112 100.00 100.00 2.78e-07 . . . . 17458 1 25 no SP P06454 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 111 100.00 100.00 2.59e-07 . . . . 17458 1 26 no SP P26350 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminally processed; Contains: RecName: Full=Thy" . . . . . 100.00 111 100.00 100.00 2.62e-07 . . . . 17458 1 27 no SP Q5R790 . "RecName: Full=Prothymosin alpha; Contains: RecName: Full=Thymosin alpha; Contains: RecName: Full=Prothymosin alpha, N-terminall" . . . . . 100.00 110 100.00 100.00 2.70e-07 . . . . 17458 1 28 no TPG DAA32328 . "TPA: hypothetical protein BOS_2215 [Bos taurus]" . . . . . 100.00 111 100.00 100.00 2.41e-07 . . . . 17458 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 2 SER . 17458 1 2 3 ASP . 17458 1 3 4 ALA . 17458 1 4 5 ALA . 17458 1 5 6 VAL . 17458 1 6 7 ASP . 17458 1 7 8 THR . 17458 1 8 9 SER . 17458 1 9 10 SER . 17458 1 10 11 GLU . 17458 1 11 12 ILE . 17458 1 12 13 THR . 17458 1 13 14 THR . 17458 1 14 15 LYS . 17458 1 15 16 ASP . 17458 1 16 17 LEU . 17458 1 17 18 LYS . 17458 1 18 19 GLU . 17458 1 19 20 LYS . 17458 1 20 21 LYS . 17458 1 21 22 GLU . 17458 1 22 23 VAL . 17458 1 23 24 VAL . 17458 1 24 25 GLU . 17458 1 25 26 GLU . 17458 1 26 27 ALA . 17458 1 27 28 GLU . 17458 1 28 29 ASN . 17458 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 . SER 1 1 17458 1 . ASP 2 2 17458 1 . ALA 3 3 17458 1 . ALA 4 4 17458 1 . VAL 5 5 17458 1 . ASP 6 6 17458 1 . THR 7 7 17458 1 . SER 8 8 17458 1 . SER 9 9 17458 1 . GLU 10 10 17458 1 . ILE 11 11 17458 1 . THR 12 12 17458 1 . THR 13 13 17458 1 . LYS 14 14 17458 1 . ASP 15 15 17458 1 . LEU 16 16 17458 1 . LYS 17 17 17458 1 . GLU 18 18 17458 1 . LYS 19 19 17458 1 . LYS 20 20 17458 1 . GLU 21 21 17458 1 . VAL 22 22 17458 1 . VAL 23 23 17458 1 . GLU 24 24 17458 1 . GLU 25 25 17458 1 . ALA 26 26 17458 1 . GLU 27 27 17458 1 . ASN 28 28 17458 1 stop_ save_ save_ACE _Entity.Sf_category entity _Entity.Sf_framecode ACE _Entity.Entry_ID 17458 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name ACE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ACE _Entity.Nonpolymer_comp_label $chem_comp_ACE _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 17458 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 17458 _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 $Thymosin-Alpha1 . 9606 . . 'homo sapiens' human . . Eukaryota Metazoa Homo Sapiens . . . . . . . . . . . . . . . . . . . . . 17458 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 17458 _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 $Thymosin-Alpha1 . 'obtained from a vendor' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17458 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 17458 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _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 . _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 no _Chem_comp.Formula 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 PDBe _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 Wed Feb 16 16:02:41 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 CC=O SMILES CACTVS 3.341 17458 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 17458 ACE CC=O SMILES_CANONICAL CACTVS 3.341 17458 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 17458 ACE IKHGUXGNUITLKF-UHFFFAOYAB InChIKey InChI 1.02b 17458 ACE InChI=1/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.02b 17458 ACE O=CC SMILES ACDLabs 10.04 17458 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 17458 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 17458 ACE 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 C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 17458 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 17458 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 17458 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 17458 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 17458 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 17458 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 17458 ACE 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 . DOUB C O no N 1 . 17458 ACE 2 . SING C CH3 no N 2 . 17458 ACE 3 . SING C H no N 3 . 17458 ACE 4 . SING CH3 H1 no N 4 . 17458 ACE 5 . SING CH3 H2 no N 5 . 17458 ACE 6 . SING CH3 H3 no N 6 . 17458 ACE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 17458 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '40% TRIFLUOROETHANOL' _Sample.Aggregate_sample_number . _Sample.Solvent_system '10% D2O, 50% H2O' _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 Thymosin-Alpha1 'natural abundance' . . 1 $Thymosin-Alpha1 . . 28.8 . . mg . . . . 17458 1 2 TFE 'natural abundance' . . . . . . 40 . . % . . . . 17458 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 17458 1 4 H2O 'natural abundance' . . . . . . 50 . . % . . . . 17458 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 17458 _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 4.9 . pH 17458 1 pressure 1 . atm 17458 1 temperature 298 . K 17458 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 17458 _Software.ID 1 _Software.Name AMBER _Software.Version 9.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollm' . . 17458 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 17458 1 minimization 17458 1 'molecular dynamics' 17458 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 17458 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _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 17458 _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 UnityPlus . 800 . . . 17458 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 17458 _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 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17458 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 17458 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 17458 _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 0.00 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 17458 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 17458 _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 0.005 _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' . . . 17458 1 2 '2D 1H-1H TOCSY' . . . 17458 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER H H 1 8.150 0.005 . 1 . . . A 2 SER H . 17458 1 2 . 1 1 1 1 SER HA H 1 4.487 0.005 . 1 . . . A 2 SER HA . 17458 1 3 . 1 1 1 1 SER HB2 H 1 3.987 0.005 . 2 . . . A 2 SER HB2 . 17458 1 4 . 1 1 1 1 SER HB3 H 1 3.892 0.005 . 2 . . . A 2 SER HB3 . 17458 1 5 . 1 1 2 2 ASP H H 1 8.471 0.005 . 1 . . . A 3 ASP H . 17458 1 6 . 1 1 2 2 ASP HA H 1 4.680 0.005 . 1 . . . A 3 ASP HA . 17458 1 7 . 1 1 2 2 ASP HB2 H 1 2.823 0.005 . 2 . . . A 3 ASP HB2 . 17458 1 8 . 1 1 2 2 ASP HB3 H 1 2.770 0.005 . 2 . . . A 3 ASP HB3 . 17458 1 9 . 1 1 3 3 ALA H H 1 8.127 0.005 . 1 . . . A 4 ALA H . 17458 1 10 . 1 1 3 3 ALA HA H 1 4.335 0.005 . 1 . . . A 4 ALA HA . 17458 1 11 . 1 1 3 3 ALA HB1 H 1 1.468 0.005 . 1 . . . A 4 ALA HB1 . 17458 1 12 . 1 1 3 3 ALA HB2 H 1 1.468 0.005 . 1 . . . A 4 ALA HB2 . 17458 1 13 . 1 1 3 3 ALA HB3 H 1 1.468 0.005 . 1 . . . A 4 ALA HB3 . 17458 1 14 . 1 1 4 4 ALA H H 1 8.112 0.005 . 1 . . . A 5 ALA H . 17458 1 15 . 1 1 4 4 ALA HA H 1 4.358 0.005 . 1 . . . A 5 ALA HA . 17458 1 16 . 1 1 4 4 ALA HB1 H 1 1.490 0.005 . 1 . . . A 5 ALA HB1 . 17458 1 17 . 1 1 4 4 ALA HB2 H 1 1.490 0.005 . 1 . . . A 5 ALA HB2 . 17458 1 18 . 1 1 4 4 ALA HB3 H 1 1.490 0.005 . 1 . . . A 5 ALA HB3 . 17458 1 19 . 1 1 5 5 VAL H H 1 7.840 0.005 . 1 . . . A 6 VAL H . 17458 1 20 . 1 1 5 5 VAL HA H 1 4.090 0.005 . 1 . . . A 6 VAL HA . 17458 1 21 . 1 1 5 5 VAL HB H 1 2.173 0.005 . 1 . . . A 6 VAL HB . 17458 1 22 . 1 1 5 5 VAL HG11 H 1 1.030 0.005 . 2 . . . A 6 VAL HG11 . 17458 1 23 . 1 1 5 5 VAL HG12 H 1 1.030 0.005 . 2 . . . A 6 VAL HG12 . 17458 1 24 . 1 1 5 5 VAL HG13 H 1 1.030 0.005 . 2 . . . A 6 VAL HG13 . 17458 1 25 . 1 1 5 5 VAL HG21 H 1 1.000 0.005 . 2 . . . A 6 VAL HG21 . 17458 1 26 . 1 1 5 5 VAL HG22 H 1 1.000 0.005 . 2 . . . A 6 VAL HG22 . 17458 1 27 . 1 1 5 5 VAL HG23 H 1 1.000 0.005 . 2 . . . A 6 VAL HG23 . 17458 1 28 . 1 1 6 6 ASP H H 1 8.370 0.005 . 1 . . . A 7 ASP H . 17458 1 29 . 1 1 6 6 ASP HA H 1 4.766 0.005 . 1 . . . A 7 ASP HA . 17458 1 30 . 1 1 6 6 ASP HB2 H 1 2.916 0.005 . 2 . . . A 7 ASP HB2 . 17458 1 31 . 1 1 6 6 ASP HB3 H 1 2.829 0.005 . 2 . . . A 7 ASP HB3 . 17458 1 32 . 1 1 7 7 THR H H 1 8.248 0.005 . 1 . . . A 8 THR H . 17458 1 33 . 1 1 7 7 THR HA H 1 4.300 0.005 . 1 . . . A 8 THR HA . 17458 1 34 . 1 1 7 7 THR HB H 1 4.420 0.005 . 1 . . . A 8 THR HB . 17458 1 35 . 1 1 7 7 THR HG21 H 1 1.316 0.005 . 1 . . . A 8 THR HG21 . 17458 1 36 . 1 1 7 7 THR HG22 H 1 1.316 0.005 . 1 . . . A 8 THR HG22 . 17458 1 37 . 1 1 7 7 THR HG23 H 1 1.316 0.005 . 1 . . . A 8 THR HG23 . 17458 1 38 . 1 1 8 8 SER H H 1 8.420 0.005 . 1 . . . A 9 SER H . 17458 1 39 . 1 1 8 8 SER HA H 1 4.380 0.005 . 1 . . . A 9 SER HA . 17458 1 40 . 1 1 8 8 SER HB2 H 1 4.070 0.005 . 2 . . . A 9 SER HB2 . 17458 1 41 . 1 1 8 8 SER HB3 H 1 4.040 0.005 . 2 . . . A 9 SER HB3 . 17458 1 42 . 1 1 9 9 SER H H 1 8.300 0.005 . 1 . . . A 10 SER H . 17458 1 43 . 1 1 9 9 SER HA H 1 4.440 0.005 . 1 . . . A 10 SER HA . 17458 1 44 . 1 1 9 9 SER HB2 H 1 4.060 0.005 . 2 . . . A 10 SER HB2 . 17458 1 45 . 1 1 9 9 SER HB3 H 1 4.000 0.005 . 2 . . . A 10 SER HB3 . 17458 1 46 . 1 1 10 10 GLU H H 1 8.278 0.005 . 1 . . . A 11 GLU H . 17458 1 47 . 1 1 10 10 GLU HA H 1 4.260 0.005 . 1 . . . A 11 GLU HA . 17458 1 48 . 1 1 10 10 GLU HB2 H 1 2.205 0.005 . 1 . . . A 11 GLU HB2 . 17458 1 49 . 1 1 10 10 GLU HB3 H 1 2.205 0.005 . 1 . . . A 11 GLU HB3 . 17458 1 50 . 1 1 10 10 GLU HG2 H 1 2.498 0.005 . 2 . . . A 11 GLU HG2 . 17458 1 51 . 1 1 10 10 GLU HG3 H 1 2.444 0.005 . 2 . . . A 11 GLU HG3 . 17458 1 52 . 1 1 11 11 ILE H H 1 8.090 0.005 . 1 . . . A 12 ILE H . 17458 1 53 . 1 1 11 11 ILE HA H 1 4.013 0.005 . 1 . . . A 12 ILE HA . 17458 1 54 . 1 1 11 11 ILE HB H 1 2.003 0.005 . 1 . . . A 12 ILE HB . 17458 1 55 . 1 1 11 11 ILE HG12 H 1 1.710 0.005 . 2 . . . A 12 ILE HG12 . 17458 1 56 . 1 1 11 11 ILE HG13 H 1 1.298 0.005 . 2 . . . A 12 ILE HG13 . 17458 1 57 . 1 1 11 11 ILE HG21 H 1 1.018 0.005 . 1 . . . A 12 ILE HG21 . 17458 1 58 . 1 1 11 11 ILE HG22 H 1 1.018 0.005 . 1 . . . A 12 ILE HG22 . 17458 1 59 . 1 1 11 11 ILE HG23 H 1 1.018 0.005 . 1 . . . A 12 ILE HG23 . 17458 1 60 . 1 1 11 11 ILE HD11 H 1 0.938 0.005 . 1 . . . A 12 ILE HD11 . 17458 1 61 . 1 1 11 11 ILE HD12 H 1 0.938 0.005 . 1 . . . A 12 ILE HD12 . 17458 1 62 . 1 1 11 11 ILE HD13 H 1 0.938 0.005 . 1 . . . A 12 ILE HD13 . 17458 1 63 . 1 1 12 12 THR H H 1 8.101 0.005 . 1 . . . A 13 THR H . 17458 1 64 . 1 1 12 12 THR HA H 1 4.260 0.005 . 1 . . . A 13 THR HA . 17458 1 65 . 1 1 12 12 THR HB H 1 4.390 0.005 . 1 . . . A 13 THR HB . 17458 1 66 . 1 1 12 12 THR HG21 H 1 1.348 0.005 . 1 . . . A 13 THR HG21 . 17458 1 67 . 1 1 12 12 THR HG22 H 1 1.348 0.005 . 1 . . . A 13 THR HG22 . 17458 1 68 . 1 1 12 12 THR HG23 H 1 1.348 0.005 . 1 . . . A 13 THR HG23 . 17458 1 69 . 1 1 13 13 THR H H 1 8.059 0.005 . 1 . . . A 14 THR H . 17458 1 70 . 1 1 13 13 THR HA H 1 4.150 0.005 . 1 . . . A 14 THR HA . 17458 1 71 . 1 1 13 13 THR HB H 1 4.370 0.005 . 1 . . . A 14 THR HB . 17458 1 72 . 1 1 13 13 THR HG21 H 1 1.332 0.005 . 1 . . . A 14 THR HG21 . 17458 1 73 . 1 1 13 13 THR HG22 H 1 1.332 0.005 . 1 . . . A 14 THR HG22 . 17458 1 74 . 1 1 13 13 THR HG23 H 1 1.332 0.005 . 1 . . . A 14 THR HG23 . 17458 1 75 . 1 1 14 14 LYS H H 1 7.983 0.005 . 1 . . . A 15 LYS H . 17458 1 76 . 1 1 14 14 LYS HA H 1 4.115 0.005 . 1 . . . A 15 LYS HA . 17458 1 77 . 1 1 14 14 LYS HB2 H 1 1.990 0.005 . 1 . . . A 15 LYS HB2 . 17458 1 78 . 1 1 14 14 LYS HB3 H 1 1.990 0.005 . 1 . . . A 15 LYS HB3 . 17458 1 79 . 1 1 14 14 LYS HG2 H 1 1.590 0.005 . 2 . . . A 15 LYS HG2 . 17458 1 80 . 1 1 14 14 LYS HG3 H 1 1.510 0.005 . 2 . . . A 15 LYS HG3 . 17458 1 81 . 1 1 14 14 LYS HD2 H 1 1.740 0.005 . 1 . . . A 15 LYS HD2 . 17458 1 82 . 1 1 14 14 LYS HD3 H 1 1.740 0.005 . 1 . . . A 15 LYS HD3 . 17458 1 83 . 1 1 14 14 LYS HE2 H 1 3.050 0.005 . 1 . . . A 15 LYS HE2 . 17458 1 84 . 1 1 14 14 LYS HE3 H 1 3.050 0.005 . 1 . . . A 15 LYS HE3 . 17458 1 85 . 1 1 15 15 ASP H H 1 8.197 0.005 . 1 . . . A 16 ASP H . 17458 1 86 . 1 1 15 15 ASP HA H 1 4.559 0.005 . 1 . . . A 16 ASP HA . 17458 1 87 . 1 1 15 15 ASP HB2 H 1 2.890 0.005 . 2 . . . A 16 ASP HB2 . 17458 1 88 . 1 1 15 15 ASP HB3 H 1 2.850 0.005 . 2 . . . A 16 ASP HB3 . 17458 1 89 . 1 1 16 16 LEU H H 1 8.046 0.005 . 1 . . . A 17 LEU H . 17458 1 90 . 1 1 16 16 LEU HA H 1 4.187 0.005 . 1 . . . A 17 LEU HA . 17458 1 91 . 1 1 16 16 LEU HB2 H 1 1.883 0.005 . 4 . . . A 17 LEU HB2 . 17458 1 92 . 1 1 16 16 LEU HB3 H 1 1.714 0.005 . 4 . . . A 17 LEU HB3 . 17458 1 93 . 1 1 16 16 LEU HG H 1 1.817 0.005 . 4 . . . A 17 LEU HG . 17458 1 94 . 1 1 16 16 LEU HD11 H 1 0.984 0.005 . 2 . . . A 17 LEU HD11 . 17458 1 95 . 1 1 16 16 LEU HD12 H 1 0.984 0.005 . 2 . . . A 17 LEU HD12 . 17458 1 96 . 1 1 16 16 LEU HD13 H 1 0.984 0.005 . 2 . . . A 17 LEU HD13 . 17458 1 97 . 1 1 16 16 LEU HD21 H 1 0.951 0.005 . 2 . . . A 17 LEU HD21 . 17458 1 98 . 1 1 16 16 LEU HD22 H 1 0.951 0.005 . 2 . . . A 17 LEU HD22 . 17458 1 99 . 1 1 16 16 LEU HD23 H 1 0.951 0.005 . 2 . . . A 17 LEU HD23 . 17458 1 100 . 1 1 17 17 LYS H H 1 8.240 0.005 . 1 . . . A 18 LYS H . 17458 1 101 . 1 1 17 17 LYS HA H 1 4.054 0.005 . 1 . . . A 18 LYS HA . 17458 1 102 . 1 1 17 17 LYS HB2 H 1 2.000 0.005 . 1 . . . A 18 LYS HB2 . 17458 1 103 . 1 1 17 17 LYS HB3 H 1 2.000 0.005 . 1 . . . A 18 LYS HB3 . 17458 1 104 . 1 1 17 17 LYS HG2 H 1 1.490 0.005 . 1 . . . A 18 LYS HG2 . 17458 1 105 . 1 1 17 17 LYS HG3 H 1 1.490 0.005 . 1 . . . A 18 LYS HG3 . 17458 1 106 . 1 1 17 17 LYS HD2 H 1 1.750 0.005 . 2 . . . A 18 LYS HD2 . 17458 1 107 . 1 1 17 17 LYS HD3 H 1 1.640 0.005 . 2 . . . A 18 LYS HD3 . 17458 1 108 . 1 1 17 17 LYS HE2 H 1 3.030 0.005 . 1 . . . A 18 LYS HE2 . 17458 1 109 . 1 1 17 17 LYS HE3 H 1 3.030 0.005 . 1 . . . A 18 LYS HE3 . 17458 1 110 . 1 1 18 18 GLU H H 1 8.164 0.005 . 1 . . . A 19 GLU H . 17458 1 111 . 1 1 18 18 GLU HA H 1 4.201 0.005 . 1 . . . A 19 GLU HA . 17458 1 112 . 1 1 18 18 GLU HB2 H 1 2.259 0.005 . 2 . . . A 19 GLU HB2 . 17458 1 113 . 1 1 18 18 GLU HB3 H 1 2.199 0.005 . 2 . . . A 19 GLU HB3 . 17458 1 114 . 1 1 18 18 GLU HG2 H 1 2.615 0.005 . 2 . . . A 19 GLU HG2 . 17458 1 115 . 1 1 18 18 GLU HG3 H 1 2.443 0.005 . 2 . . . A 19 GLU HG3 . 17458 1 116 . 1 1 19 19 LYS H H 1 8.096 0.005 . 1 . . . A 20 LYS H . 17458 1 117 . 1 1 19 19 LYS HA H 1 4.144 0.005 . 1 . . . A 20 LYS HA . 17458 1 118 . 1 1 19 19 LYS HB2 H 1 2.007 0.005 . 2 . . . A 20 LYS HB2 . 17458 1 119 . 1 1 19 19 LYS HB3 H 1 1.970 0.005 . 2 . . . A 20 LYS HB3 . 17458 1 120 . 1 1 19 19 LYS HG2 H 1 1.513 0.005 . 2 . . . A 20 LYS HG2 . 17458 1 121 . 1 1 19 19 LYS HG3 H 1 1.334 0.005 . 2 . . . A 20 LYS HG3 . 17458 1 122 . 1 1 19 19 LYS HD2 H 1 1.717 0.005 . 2 . . . A 20 LYS HD2 . 17458 1 123 . 1 1 19 19 LYS HD3 H 1 1.675 0.005 . 2 . . . A 20 LYS HD3 . 17458 1 124 . 1 1 19 19 LYS HE2 H 1 3.030 0.005 . 1 . . . A 20 LYS HE2 . 17458 1 125 . 1 1 19 19 LYS HE3 H 1 3.030 0.005 . 1 . . . A 20 LYS HE3 . 17458 1 126 . 1 1 20 20 LYS H H 1 8.244 0.005 . 1 . . . A 21 LYS H . 17458 1 127 . 1 1 20 20 LYS HA H 1 4.102 0.005 . 1 . . . A 21 LYS HA . 17458 1 128 . 1 1 20 20 LYS HB2 H 1 2.220 0.005 . 2 . . . A 21 LYS HB2 . 17458 1 129 . 1 1 20 20 LYS HB3 H 1 1.990 0.005 . 2 . . . A 21 LYS HB3 . 17458 1 130 . 1 1 20 20 LYS HG2 H 1 1.590 0.005 . 2 . . . A 21 LYS HG2 . 17458 1 131 . 1 1 20 20 LYS HG3 H 1 1.490 0.005 . 2 . . . A 21 LYS HG3 . 17458 1 132 . 1 1 20 20 LYS HD2 H 1 1.960 0.005 . 2 . . . A 21 LYS HD2 . 17458 1 133 . 1 1 20 20 LYS HD3 H 1 1.740 0.005 . 2 . . . A 21 LYS HD3 . 17458 1 134 . 1 1 20 20 LYS HE2 H 1 3.020 0.005 . 1 . . . A 21 LYS HE2 . 17458 1 135 . 1 1 20 20 LYS HE3 H 1 3.020 0.005 . 1 . . . A 21 LYS HE3 . 17458 1 136 . 1 1 21 21 GLU H H 1 8.054 0.005 . 1 . . . A 22 GLU H . 17458 1 137 . 1 1 21 21 GLU HA H 1 4.214 0.005 . 1 . . . A 22 GLU HA . 17458 1 138 . 1 1 21 21 GLU HB2 H 1 2.245 0.005 . 2 . . . A 22 GLU HB2 . 17458 1 139 . 1 1 21 21 GLU HB3 H 1 2.218 0.005 . 2 . . . A 22 GLU HB3 . 17458 1 140 . 1 1 21 21 GLU HG2 H 1 2.582 0.005 . 2 . . . A 22 GLU HG2 . 17458 1 141 . 1 1 21 21 GLU HG3 H 1 2.470 0.005 . 2 . . . A 22 GLU HG3 . 17458 1 142 . 1 1 22 22 VAL H H 1 7.899 0.005 . 1 . . . A 23 VAL H . 17458 1 143 . 1 1 22 22 VAL HA H 1 3.910 0.005 . 1 . . . A 23 VAL HA . 17458 1 144 . 1 1 22 22 VAL HB H 1 2.289 0.005 . 1 . . . A 23 VAL HB . 17458 1 145 . 1 1 22 22 VAL HG11 H 1 1.127 0.005 . 2 . . . A 23 VAL HG11 . 17458 1 146 . 1 1 22 22 VAL HG12 H 1 1.127 0.005 . 2 . . . A 23 VAL HG12 . 17458 1 147 . 1 1 22 22 VAL HG13 H 1 1.127 0.005 . 2 . . . A 23 VAL HG13 . 17458 1 148 . 1 1 22 22 VAL HG21 H 1 1.020 0.005 . 2 . . . A 23 VAL HG21 . 17458 1 149 . 1 1 22 22 VAL HG22 H 1 1.020 0.005 . 2 . . . A 23 VAL HG22 . 17458 1 150 . 1 1 22 22 VAL HG23 H 1 1.020 0.005 . 2 . . . A 23 VAL HG23 . 17458 1 151 . 1 1 23 23 VAL H H 1 7.987 0.005 . 1 . . . A 24 VAL H . 17458 1 152 . 1 1 23 23 VAL HA H 1 3.890 0.005 . 1 . . . A 24 VAL HA . 17458 1 153 . 1 1 23 23 VAL HB H 1 2.222 0.005 . 1 . . . A 24 VAL HB . 17458 1 154 . 1 1 23 23 VAL HG11 H 1 1.090 0.005 . 2 . . . A 24 VAL HG11 . 17458 1 155 . 1 1 23 23 VAL HG12 H 1 1.090 0.005 . 2 . . . A 24 VAL HG12 . 17458 1 156 . 1 1 23 23 VAL HG13 H 1 1.090 0.005 . 2 . . . A 24 VAL HG13 . 17458 1 157 . 1 1 23 23 VAL HG21 H 1 1.004 0.005 . 2 . . . A 24 VAL HG21 . 17458 1 158 . 1 1 23 23 VAL HG22 H 1 1.004 0.005 . 2 . . . A 24 VAL HG22 . 17458 1 159 . 1 1 23 23 VAL HG23 H 1 1.004 0.005 . 2 . . . A 24 VAL HG23 . 17458 1 160 . 1 1 24 24 GLU H H 1 8.273 0.005 . 1 . . . A 25 GLU H . 17458 1 161 . 1 1 24 24 GLU HA H 1 4.210 0.005 . 1 . . . A 25 GLU HA . 17458 1 162 . 1 1 24 24 GLU HB2 H 1 2.250 0.005 . 2 . . . A 25 GLU HB2 . 17458 1 163 . 1 1 24 24 GLU HB3 H 1 2.190 0.005 . 2 . . . A 25 GLU HB3 . 17458 1 164 . 1 1 24 24 GLU HG2 H 1 2.590 0.005 . 2 . . . A 25 GLU HG2 . 17458 1 165 . 1 1 24 24 GLU HG3 H 1 2.470 0.005 . 2 . . . A 25 GLU HG3 . 17458 1 166 . 1 1 25 25 GLU H H 1 8.139 0.005 . 1 . . . A 26 GLU H . 17458 1 167 . 1 1 25 25 GLU HA H 1 4.302 0.005 . 1 . . . A 26 GLU HA . 17458 1 168 . 1 1 25 25 GLU HB2 H 1 2.224 0.005 . 2 . . . A 26 GLU HB2 . 17458 1 169 . 1 1 25 25 GLU HB3 H 1 2.197 0.005 . 2 . . . A 26 GLU HB3 . 17458 1 170 . 1 1 25 25 GLU HG2 H 1 2.648 0.005 . 2 . . . A 26 GLU HG2 . 17458 1 171 . 1 1 25 25 GLU HG3 H 1 2.537 0.005 . 2 . . . A 26 GLU HG3 . 17458 1 172 . 1 1 26 26 ALA H H 1 8.043 0.005 . 1 . . . A 27 ALA H . 17458 1 173 . 1 1 26 26 ALA HA H 1 4.370 0.005 . 1 . . . A 27 ALA HA . 17458 1 174 . 1 1 26 26 ALA HB1 H 1 1.550 0.005 . 1 . . . A 27 ALA HB1 . 17458 1 175 . 1 1 26 26 ALA HB2 H 1 1.550 0.005 . 1 . . . A 27 ALA HB2 . 17458 1 176 . 1 1 26 26 ALA HB3 H 1 1.550 0.005 . 1 . . . A 27 ALA HB3 . 17458 1 177 . 1 1 27 27 GLU H H 1 8.005 0.005 . 1 . . . A 28 GLU H . 17458 1 178 . 1 1 27 27 GLU HA H 1 4.428 0.005 . 1 . . . A 28 GLU HA . 17458 1 179 . 1 1 27 27 GLU HB2 H 1 2.250 0.005 . 2 . . . A 28 GLU HB2 . 17458 1 180 . 1 1 27 27 GLU HB3 H 1 2.100 0.005 . 2 . . . A 28 GLU HB3 . 17458 1 181 . 1 1 27 27 GLU HG2 H 1 2.590 0.005 . 2 . . . A 28 GLU HG2 . 17458 1 182 . 1 1 27 27 GLU HG3 H 1 2.510 0.005 . 2 . . . A 28 GLU HG3 . 17458 1 183 . 1 1 28 28 ASN H H 1 7.842 0.005 . 1 . . . A 29 ASN H . 17458 1 184 . 1 1 28 28 ASN HA H 1 4.620 0.005 . 1 . . . A 29 ASN HA . 17458 1 185 . 1 1 28 28 ASN HB2 H 1 2.870 0.005 . 2 . . . A 29 ASN HB2 . 17458 1 186 . 1 1 28 28 ASN HB3 H 1 2.770 0.005 . 2 . . . A 29 ASN HB3 . 17458 1 187 . 1 1 28 28 ASN HD21 H 1 7.580 0.005 . 2 . . . A 29 ASN HD21 . 17458 1 188 . 1 1 28 28 ASN HD22 H 1 6.760 0.005 . 2 . . . A 29 ASN HD22 . 17458 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 91 17458 1 1 92 17458 1 1 93 17458 1 stop_ save_