data_25000 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25000 _Entry.Title ; WW3 domain of Nedd4L in complex with its HECT domain PY motif ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-06-02 _Entry.Accession_date 2014-06-02 _Entry.Last_release_date 2014-10-20 _Entry.Original_release_date 2014-10-20 _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 Albert Escobedo . . . 25000 2 Maria Macias . J. . 25000 3 Tiago Gomes . . . 25000 4 Eric Aragon . . . 25000 5 Pau Martin-Malpartida . . . 25000 6 Lidia Ruiz . . . 25000 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' . 25000 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID WW . 25000 Nedd4L . 25000 Nedd4.2 . 25000 HECT . 25000 PY . 25000 WW3 . 25000 Auto-ubiquitination . 25000 'Proteasomal degradation' . 25000 Ubiquitination . 25000 'Ubiquitin ligase' . 25000 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 25000 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 280 25000 '13C chemical shifts' 59 25000 '15N chemical shifts' 27 25000 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 1 . . 2014-10-20 2014-06-02 original author . 25000 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MPT 'BMRB Entry Tracking System' 25000 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25000 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25295397 _Citation.Full_citation . _Citation.Title 'Structural Basis of the Activation and Degradation Mechanisms of the E3 Ubiquitin Ligase Nedd4L' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume 22 _Citation.Journal_issue 10 _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 1446 _Citation.Page_last 1457 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Albert Escobedo . . . 25000 1 2 Tiago Gomes . . . 25000 1 3 Eric Aragon . . . 25000 1 4 Pau Martin-Malpartida . . . 25000 1 5 Lidia Ruiz . . . 25000 1 6 Maria Macias . . . 25000 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25000 _Assembly.ID 1 _Assembly.Name 'WW3 domain of Nedd4L in complex with its HECT domain PY motif' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 WW3 1 $WW3 A . yes native no no . . . 25000 1 2 HECT_PY 2 $HECT_PY B . yes native no no . . . 25000 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_WW3 _Entity.Sf_category entity _Entity.Sf_framecode WW3 _Entity.Entry_ID 25000 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name WW3 _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 ; GAMEQSFLPPGWEMRIAPNG RPFFIDHNTKTTTWEDPRLK FPVHMRSK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Sequence numbering as in isoform 5' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 48 _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 3833.352 _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 yes UNP Q96PU5 . NED4L_HUMAN . . . . . . . . . . . . . . 25000 1 2 no BMRB 17529 . NEDD4LWW3 . . . . . 91.67 44 97.73 97.73 4.33e-23 . . . . 25000 1 3 no PDB 1WR7 . "Solution Structure Of The Third Ww Domain Of Nedd4-2" . . . . . 75.00 41 100.00 100.00 2.53e-17 . . . . 25000 1 4 no PDB 2LAJ . "Third Ww Domain Of Human Nedd4l In Complex With Doubly Phosphorylated Human Smad3 Derived Peptide" . . . . . 91.67 44 97.73 97.73 4.33e-23 . . . . 25000 1 5 no PDB 2MPT . "Ww3 Domain Of Nedd4l In Complex With Its Hect Domain Py Motif" . . . . . 100.00 48 100.00 100.00 9.47e-27 . . . . 25000 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 1 472 GLY . 25000 1 2 473 ALA . 25000 1 3 474 MET . 25000 1 4 475 GLU . 25000 1 5 476 GLN . 25000 1 6 477 SER . 25000 1 7 478 PHE . 25000 1 8 479 LEU . 25000 1 9 480 PRO . 25000 1 10 481 PRO . 25000 1 11 482 GLY . 25000 1 12 483 TRP . 25000 1 13 484 GLU . 25000 1 14 485 MET . 25000 1 15 486 ARG . 25000 1 16 487 ILE . 25000 1 17 488 ALA . 25000 1 18 489 PRO . 25000 1 19 490 ASN . 25000 1 20 491 GLY . 25000 1 21 492 ARG . 25000 1 22 493 PRO . 25000 1 23 494 PHE . 25000 1 24 495 PHE . 25000 1 25 496 ILE . 25000 1 26 497 ASP . 25000 1 27 498 HIS . 25000 1 28 499 ASN . 25000 1 29 500 THR . 25000 1 30 501 LYS . 25000 1 31 502 THR . 25000 1 32 503 THR . 25000 1 33 504 THR . 25000 1 34 505 TRP . 25000 1 35 506 GLU . 25000 1 36 507 ASP . 25000 1 37 508 PRO . 25000 1 38 509 ARG . 25000 1 39 510 LEU . 25000 1 40 511 LYS . 25000 1 41 512 PHE . 25000 1 42 513 PRO . 25000 1 43 514 VAL . 25000 1 44 515 HIS . 25000 1 45 516 MET . 25000 1 46 517 ARG . 25000 1 47 518 SER . 25000 1 48 519 LYS . 25000 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 25000 1 . ALA 2 2 25000 1 . MET 3 3 25000 1 . GLU 4 4 25000 1 . GLN 5 5 25000 1 . SER 6 6 25000 1 . PHE 7 7 25000 1 . LEU 8 8 25000 1 . PRO 9 9 25000 1 . PRO 10 10 25000 1 . GLY 11 11 25000 1 . TRP 12 12 25000 1 . GLU 13 13 25000 1 . MET 14 14 25000 1 . ARG 15 15 25000 1 . ILE 16 16 25000 1 . ALA 17 17 25000 1 . PRO 18 18 25000 1 . ASN 19 19 25000 1 . GLY 20 20 25000 1 . ARG 21 21 25000 1 . PRO 22 22 25000 1 . PHE 23 23 25000 1 . PHE 24 24 25000 1 . ILE 25 25 25000 1 . ASP 26 26 25000 1 . HIS 27 27 25000 1 . ASN 28 28 25000 1 . THR 29 29 25000 1 . LYS 30 30 25000 1 . THR 31 31 25000 1 . THR 32 32 25000 1 . THR 33 33 25000 1 . TRP 34 34 25000 1 . GLU 35 35 25000 1 . ASP 36 36 25000 1 . PRO 37 37 25000 1 . ARG 38 38 25000 1 . LEU 39 39 25000 1 . LYS 40 40 25000 1 . PHE 41 41 25000 1 . PRO 42 42 25000 1 . VAL 43 43 25000 1 . HIS 44 44 25000 1 . MET 45 45 25000 1 . ARG 46 46 25000 1 . SER 47 47 25000 1 . LYS 48 48 25000 1 stop_ save_ save_HECT_PY _Entity.Sf_category entity _Entity.Sf_framecode HECT_PY _Entity.Entry_ID 25000 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HECT_PY _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code RLDLPPYETFEDLREK _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Sequence numbering as in isoform 5' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _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 1608.784 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 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 yes UNP Q96PU5 . NED4L_HUMAN . . . . . . . . . . . . . . 25000 2 2 no PDB 2ONI . "Catalytic Domain Of The Human Nedd4-Like E3 Ligase" . . . . . 100.00 392 100.00 100.00 9.18e-01 . . . . 25000 2 3 no PDB 3JVZ . E2~ubiquitin-Hect . . . . . 100.00 385 100.00 100.00 8.03e-01 . . . . 25000 2 4 no PDB 3JW0 . E2~ubiquitin-Hect . . . . . 100.00 385 100.00 100.00 8.03e-01 . . . . 25000 2 5 no DBJ BAA23711 . "KIAA0439 [Homo sapiens]" . . . . . 100.00 995 100.00 100.00 1.27e+00 . . . . 25000 2 6 no DBJ BAB69424 . "NEDD4-like ubiquitin ligase 3 [Homo sapiens]" . . . . . 100.00 955 100.00 100.00 1.19e+00 . . . . 25000 2 7 no DBJ BAC31307 . "unnamed protein product [Mus musculus]" . . . . . 100.00 835 100.00 100.00 1.13e+00 . . . . 25000 2 8 no DBJ BAE37373 . "unnamed protein product [Mus musculus]" . . . . . 100.00 896 100.00 100.00 1.23e+00 . . . . 25000 2 9 no DBJ BAG11191 . "E3 ubiquitin-protein ligase NEDD4-like protein [synthetic construct]" . . . . . 100.00 834 100.00 100.00 1.17e+00 . . . . 25000 2 10 no EMBL CAB70754 . "hypothetical protein [Homo sapiens]" . . . . . 100.00 820 100.00 100.00 1.29e+00 . . . . 25000 2 11 no EMBL CAH90908 . "hypothetical protein [Pongo abelii]" . . . . . 100.00 959 100.00 100.00 1.16e+00 . . . . 25000 2 12 no GB AAG43524 . "NEDD4La [Homo sapiens]" . . . . . 100.00 854 100.00 100.00 1.11e+00 . . . . 25000 2 13 no GB AAH00621 . "NEDD4L protein, partial [Homo sapiens]" . . . . . 100.00 855 100.00 100.00 1.22e+00 . . . . 25000 2 14 no GB AAH19345 . "Unknown (protein for IMAGE:3604024), partial [Homo sapiens]" . . . . . 100.00 855 100.00 100.00 1.22e+00 . . . . 25000 2 15 no GB AAH32597 . "NEDD4L protein [Homo sapiens]" . . . . . 100.00 911 100.00 100.00 1.24e+00 . . . . 25000 2 16 no GB AAH39746 . "Neural precursor cell expressed, developmentally down-regulated gene 4-like [Mus musculus]" . . . . . 100.00 855 100.00 100.00 1.09e+00 . . . . 25000 2 17 no REF NP_001008301 . "E3 ubiquitin-protein ligase NEDD4-like [Rattus norvegicus]" . . . . . 100.00 963 100.00 100.00 1.11e+00 . . . . 25000 2 18 no REF NP_001107858 . "E3 ubiquitin-protein ligase NEDD4-like isoform 1 [Mus musculus]" . . . . . 100.00 976 100.00 100.00 1.13e+00 . . . . 25000 2 19 no REF NP_001125518 . "E3 ubiquitin-protein ligase NEDD4-like [Pongo abelii]" . . . . . 100.00 959 100.00 100.00 1.16e+00 . . . . 25000 2 20 no REF NP_001138436 . "E3 ubiquitin-protein ligase NEDD4-like isoform 2 [Homo sapiens]" . . . . . 100.00 854 100.00 100.00 1.11e+00 . . . . 25000 2 21 no REF NP_001138437 . "E3 ubiquitin-protein ligase NEDD4-like isoform 2 [Homo sapiens]" . . . . . 100.00 854 100.00 100.00 1.11e+00 . . . . 25000 2 22 no SP Q5RBF2 . "RecName: Full=E3 ubiquitin-protein ligase NEDD4-like [Pongo abelii]" . . . . . 100.00 959 100.00 100.00 1.16e+00 . . . . 25000 2 23 no SP Q8CFI0 . "RecName: Full=E3 ubiquitin-protein ligase NEDD4-like; AltName: Full=NEDD4.2; AltName: Full=Nedd4-2 [Mus musculus]" . . . . . 100.00 1004 100.00 100.00 1.09e+00 . . . . 25000 2 24 no SP Q96PU5 . "RecName: Full=E3 ubiquitin-protein ligase NEDD4-like; AltName: Full=NEDD4.2; AltName: Full=Nedd4-2 [Homo sapiens]" . . . . . 100.00 975 100.00 100.00 1.15e+00 . . . . 25000 2 25 no TPG DAA15876 . "TPA: neural precursor cell expressed, developmentally down-regulated 4-like [Bos taurus]" . . . . . 100.00 854 100.00 100.00 1.10e+00 . . . . 25000 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 925 ARG . 25000 2 2 926 LEU . 25000 2 3 927 ASP . 25000 2 4 928 LEU . 25000 2 5 929 PRO . 25000 2 6 930 PRO . 25000 2 7 931 TYR . 25000 2 8 932 GLU . 25000 2 9 933 THR . 25000 2 10 934 PHE . 25000 2 11 935 GLU . 25000 2 12 936 ASP . 25000 2 13 937 LEU . 25000 2 14 938 ARG . 25000 2 15 939 GLU . 25000 2 16 940 LYS . 25000 2 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 . ARG 1 1 25000 2 . LEU 2 2 25000 2 . ASP 3 3 25000 2 . LEU 4 4 25000 2 . PRO 5 5 25000 2 . PRO 6 6 25000 2 . TYR 7 7 25000 2 . GLU 8 8 25000 2 . THR 9 9 25000 2 . PHE 10 10 25000 2 . GLU 11 11 25000 2 . ASP 12 12 25000 2 . LEU 13 13 25000 2 . ARG 14 14 25000 2 . GLU 15 15 25000 2 . LYS 16 16 25000 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 25000 _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 $WW3 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 25000 1 2 2 $HECT_PY . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 25000 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 25000 _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 $WW3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 DE3 . . . . . . . . . . . . . . pETM11 . . . . . . 25000 1 2 2 $HECT_PY . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25000 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25000 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 WW3 'natural abundance' . . 1 $WW3 . . 0.7 . . mM . . . . 25000 1 2 HECT_PY 'natural abundance' . . 2 $HECT_PY . . 1.4 . . mM . . . . 25000 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25000 1 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25000 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25000 1 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25000 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25000 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 WW3 '[U-100% 15N]' . . 1 $WW3 . . 1 . . mM . . . . 25000 2 2 HECT_PY 'natural abundance' . . 2 $HECT_PY . . 2 . . mM . . . . 25000 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25000 2 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25000 2 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25000 2 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25000 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 25000 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 WW3 '[U-100% 13C; U-100% 15N]' . . 1 $WW3 . . 0.8 . . mM . . . . 25000 3 2 HECT_PY 'natural abundance' . . 2 $HECT_PY . . 1.6 . . mM . . . . 25000 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 25000 3 4 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25000 3 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25000 3 6 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25000 3 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 25000 _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 temperature 298 . K 25000 1 pH 7 . pH 25000 1 pressure 1 . atm 25000 1 stop_ save_ ############################ # Computer software used # ############################ save_CNSSOLVE _Software.Sf_category software _Software.Sf_framecode CNSSOLVE _Software.Entry_ID 25000 _Software.ID 1 _Software.Name CNSSOLVE _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25000 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25000 1 'structure solution' 25000 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25000 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25000 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25000 2 'peak picking' 25000 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25000 _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' . . 25000 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25000 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25000 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25000 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25000 4 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25000 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25000 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 25000 5 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 25000 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25000 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 25000 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 25000 _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 . . . . . . . . . . . . . . . . 25000 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25000 1 3 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25000 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25000 1 5 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25000 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25000 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 25000 _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 . . . . . . . . . 25000 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 25000 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25000 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 25000 _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 0.1 _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' . . . 25000 1 2 '2D 1H-1H TOCSY' . . . 25000 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 7 7 PHE H H 1 7.971 0.1 . 1 . . . A 478 PHE H . 25000 1 2 . 1 1 7 7 PHE HA H 1 4.567 0.1 . 1 . . . A 478 PHE HA . 25000 1 3 . 1 1 7 7 PHE HB2 H 1 3.135 0.1 . 2 . . . A 478 PHE HB2 . 25000 1 4 . 1 1 7 7 PHE HB3 H 1 2.901 0.1 . 2 . . . A 478 PHE HB3 . 25000 1 5 . 1 1 7 7 PHE HD1 H 1 7.174 0.1 . 3 . . . A 478 PHE HD1 . 25000 1 6 . 1 1 7 7 PHE HE1 H 1 7.244 0.1 . 3 . . . A 478 PHE HE1 . 25000 1 7 . 1 1 8 8 LEU H H 1 8.384 0.1 . 1 . . . A 479 LEU H . 25000 1 8 . 1 1 8 8 LEU HA H 1 4.190 0.1 . 1 . . . A 479 LEU HA . 25000 1 9 . 1 1 8 8 LEU HB2 H 1 1.706 0.002 . 2 . . . A 479 LEU HB2 . 25000 1 10 . 1 1 8 8 LEU HB3 H 1 1.615 0.1 . 2 . . . A 479 LEU HB3 . 25000 1 11 . 1 1 8 8 LEU HG H 1 1.339 0.1 . 1 . . . A 479 LEU HG . 25000 1 12 . 1 1 8 8 LEU HD11 H 1 0.978 0.1 . 2 . . . A 479 LEU MD1 . 25000 1 13 . 1 1 8 8 LEU HD12 H 1 0.978 0.1 . 2 . . . A 479 LEU MD1 . 25000 1 14 . 1 1 8 8 LEU HD13 H 1 0.978 0.1 . 2 . . . A 479 LEU MD1 . 25000 1 15 . 1 1 8 8 LEU HD21 H 1 0.748 0.1 . 2 . . . A 479 LEU MD2 . 25000 1 16 . 1 1 8 8 LEU HD22 H 1 0.748 0.1 . 2 . . . A 479 LEU MD2 . 25000 1 17 . 1 1 8 8 LEU HD23 H 1 0.748 0.1 . 2 . . . A 479 LEU MD2 . 25000 1 18 . 1 1 9 9 PRO HA H 1 4.570 0.001 . 1 . . . A 480 PRO HA . 25000 1 19 . 1 1 9 9 PRO HB2 H 1 2.291 0.1 . 2 . . . A 480 PRO HB2 . 25000 1 20 . 1 1 9 9 PRO HB3 H 1 2.068 0.034 . 2 . . . A 480 PRO HB3 . 25000 1 21 . 1 1 9 9 PRO HG2 H 1 1.198 0.1 . 2 . . . A 480 PRO HG2 . 25000 1 22 . 1 1 9 9 PRO HD2 H 1 3.754 0.001 . 2 . . . A 480 PRO HD2 . 25000 1 23 . 1 1 9 9 PRO HD3 H 1 3.497 0.1 . 2 . . . A 480 PRO HD3 . 25000 1 24 . 1 1 11 11 GLY H H 1 8.995 0.1 . 1 . . . A 482 GLY H . 25000 1 25 . 1 1 11 11 GLY HA2 H 1 3.787 0.1 . 2 . . . A 482 GLY HA2 . 25000 1 26 . 1 1 11 11 GLY HA3 H 1 4.185 0.1 . 2 . . . A 482 GLY HA3 . 25000 1 27 . 1 1 12 12 TRP H H 1 7.709 0.001 . 1 . . . A 483 TRP H . 25000 1 28 . 1 1 12 12 TRP HA H 1 5.987 0.1 . 1 . . . A 483 TRP HA . 25000 1 29 . 1 1 12 12 TRP HB2 H 1 3.247 0.1 . 2 . . . A 483 TRP HB2 . 25000 1 30 . 1 1 12 12 TRP HB3 H 1 3.020 0.1 . 2 . . . A 483 TRP HB3 . 25000 1 31 . 1 1 12 12 TRP HD1 H 1 6.972 0.1 . 1 . . . A 483 TRP HD1 . 25000 1 32 . 1 1 12 12 TRP HE1 H 1 10.240 0.1 . 1 . . . A 483 TRP HE1 . 25000 1 33 . 1 1 12 12 TRP HE3 H 1 7.325 0.1 . 1 . . . A 483 TRP HE3 . 25000 1 34 . 1 1 12 12 TRP HZ2 H 1 7.283 0.1 . 1 . . . A 483 TRP HZ2 . 25000 1 35 . 1 1 12 12 TRP HZ3 H 1 6.779 0.001 . 1 . . . A 483 TRP HZ3 . 25000 1 36 . 1 1 12 12 TRP HH2 H 1 7.063 0.001 . 1 . . . A 483 TRP HH2 . 25000 1 37 . 1 1 13 13 GLU H H 1 9.350 0.1 . 1 . . . A 484 GLU H . 25000 1 38 . 1 1 13 13 GLU HA H 1 4.712 0.1 . 1 . . . A 484 GLU HA . 25000 1 39 . 1 1 13 13 GLU HB2 H 1 1.994 0.1 . 2 . . . A 484 GLU HB2 . 25000 1 40 . 1 1 13 13 GLU HB3 H 1 1.915 0.001 . 2 . . . A 484 GLU HB3 . 25000 1 41 . 1 1 13 13 GLU HG2 H 1 2.178 0.1 . 2 . . . A 484 GLU HG2 . 25000 1 42 . 1 1 13 13 GLU HG3 H 1 2.112 0.001 . 2 . . . A 484 GLU HG3 . 25000 1 43 . 1 1 14 14 MET H H 1 8.778 0.1 . 1 . . . A 485 MET H . 25000 1 44 . 1 1 14 14 MET HA H 1 4.863 0.1 . 1 . . . A 485 MET HA . 25000 1 45 . 1 1 14 14 MET HB2 H 1 1.806 0.1 . 2 . . . A 485 MET HB2 . 25000 1 46 . 1 1 14 14 MET HG2 H 1 1.892 0.1 . 2 . . . A 485 MET HG2 . 25000 1 47 . 1 1 14 14 MET HE1 H 1 1.707 0.001 . 1 . . . A 485 MET ME . 25000 1 48 . 1 1 14 14 MET HE2 H 1 1.707 0.001 . 1 . . . A 485 MET ME . 25000 1 49 . 1 1 14 14 MET HE3 H 1 1.707 0.001 . 1 . . . A 485 MET ME . 25000 1 50 . 1 1 15 15 ARG H H 1 7.984 0.1 . 1 . . . A 486 ARG H . 25000 1 51 . 1 1 15 15 ARG HA H 1 4.282 0.1 . 1 . . . A 486 ARG HA . 25000 1 52 . 1 1 15 15 ARG HB2 H 1 1.355 0.1 . 2 . . . A 486 ARG HB2 . 25000 1 53 . 1 1 15 15 ARG HB3 H 1 0.393 0.1 . 2 . . . A 486 ARG HB3 . 25000 1 54 . 1 1 15 15 ARG HG2 H 1 1.210 0.1 . 2 . . . A 486 ARG HG2 . 25000 1 55 . 1 1 15 15 ARG HG3 H 1 0.987 0.1 . 2 . . . A 486 ARG HG3 . 25000 1 56 . 1 1 15 15 ARG HD2 H 1 3.121 0.002 . 2 . . . A 486 ARG HD2 . 25000 1 57 . 1 1 15 15 ARG HD3 H 1 2.717 0.001 . 2 . . . A 486 ARG HD3 . 25000 1 58 . 1 1 15 15 ARG HH22 H 1 6.717 0.002 . 2 . . . A 486 ARG HH22 . 25000 1 59 . 1 1 16 16 ILE H H 1 8.146 0.1 . 1 . . . A 487 ILE H . 25000 1 60 . 1 1 16 16 ILE HA H 1 4.347 0.001 . 1 . . . A 487 ILE HA . 25000 1 61 . 1 1 16 16 ILE HB H 1 1.798 0.1 . 1 . . . A 487 ILE HB . 25000 1 62 . 1 1 16 16 ILE HG12 H 1 1.203 0.1 . 2 . . . A 487 ILE HG12 . 25000 1 63 . 1 1 16 16 ILE HG21 H 1 0.600 0.1 . 1 . . . A 487 ILE MG . 25000 1 64 . 1 1 16 16 ILE HG22 H 1 0.600 0.1 . 1 . . . A 487 ILE MG . 25000 1 65 . 1 1 16 16 ILE HG23 H 1 0.600 0.1 . 1 . . . A 487 ILE MG . 25000 1 66 . 1 1 16 16 ILE HD11 H 1 0.863 0.1 . 1 . . . A 487 ILE MD . 25000 1 67 . 1 1 16 16 ILE HD12 H 1 0.863 0.1 . 1 . . . A 487 ILE MD . 25000 1 68 . 1 1 16 16 ILE HD13 H 1 0.863 0.1 . 1 . . . A 487 ILE MD . 25000 1 69 . 1 1 17 17 ALA H H 1 9.043 0.1 . 1 . . . A 488 ALA H . 25000 1 70 . 1 1 17 17 ALA HA H 1 4.573 0.1 . 1 . . . A 488 ALA HA . 25000 1 71 . 1 1 17 17 ALA HB1 H 1 1.850 0.001 . 1 . . . A 488 ALA MB . 25000 1 72 . 1 1 17 17 ALA HB2 H 1 1.850 0.001 . 1 . . . A 488 ALA MB . 25000 1 73 . 1 1 17 17 ALA HB3 H 1 1.850 0.001 . 1 . . . A 488 ALA MB . 25000 1 74 . 1 1 18 18 PRO HA H 1 4.308 0.1 . 1 . . . A 489 PRO HA . 25000 1 75 . 1 1 18 18 PRO HB2 H 1 2.372 0.002 . 2 . . . A 489 PRO HB2 . 25000 1 76 . 1 1 18 18 PRO HD2 H 1 3.772 0.1 . 2 . . . A 489 PRO HD2 . 25000 1 77 . 1 1 19 19 ASN H H 1 7.622 0.1 . 1 . . . A 490 ASN H . 25000 1 78 . 1 1 19 19 ASN HA H 1 4.498 0.1 . 1 . . . A 490 ASN HA . 25000 1 79 . 1 1 19 19 ASN HB2 H 1 3.159 0.1 . 2 . . . A 490 ASN HB2 . 25000 1 80 . 1 1 19 19 ASN HB3 H 1 2.789 0.001 . 2 . . . A 490 ASN HB3 . 25000 1 81 . 1 1 19 19 ASN HD21 H 1 7.353 0.1 . 2 . . . A 490 ASN HD21 . 25000 1 82 . 1 1 19 19 ASN HD22 H 1 5.603 0.003 . 2 . . . A 490 ASN HD22 . 25000 1 83 . 1 1 20 20 GLY H H 1 8.600 0.1 . 1 . . . A 491 GLY H . 25000 1 84 . 1 1 20 20 GLY HA2 H 1 3.470 0.1 . 2 . . . A 491 GLY HA2 . 25000 1 85 . 1 1 20 20 GLY HA3 H 1 4.214 0.1 . 2 . . . A 491 GLY HA3 . 25000 1 86 . 1 1 21 21 ARG H H 1 7.879 0.1 . 1 . . . A 492 ARG H . 25000 1 87 . 1 1 21 21 ARG HA H 1 4.719 0.1 . 1 . . . A 492 ARG HA . 25000 1 88 . 1 1 21 21 ARG HB2 H 1 1.916 0.1 . 2 . . . A 492 ARG HB2 . 25000 1 89 . 1 1 21 21 ARG HB3 H 1 1.847 0.1 . 2 . . . A 492 ARG HB3 . 25000 1 90 . 1 1 21 21 ARG HG2 H 1 1.631 0.001 . 2 . . . A 492 ARG HG2 . 25000 1 91 . 1 1 21 21 ARG HE H 1 6.984 0.1 . 1 . . . A 492 ARG HE . 25000 1 92 . 1 1 22 22 PRO HA H 1 5.111 0.002 . 1 . . . A 493 PRO HA . 25000 1 93 . 1 1 22 22 PRO HB2 H 1 2.224 0.1 . 2 . . . A 493 PRO HB2 . 25000 1 94 . 1 1 22 22 PRO HB3 H 1 2.021 0.1 . 2 . . . A 493 PRO HB3 . 25000 1 95 . 1 1 22 22 PRO HG2 H 1 1.648 0.1 . 2 . . . A 493 PRO HG2 . 25000 1 96 . 1 1 22 22 PRO HD2 H 1 4.013 0.1 . 2 . . . A 493 PRO HD2 . 25000 1 97 . 1 1 22 22 PRO HD3 H 1 3.742 0.004 . 2 . . . A 493 PRO HD3 . 25000 1 98 . 1 1 23 23 PHE H H 1 8.999 0.001 . 1 . . . A 494 PHE H . 25000 1 99 . 1 1 23 23 PHE HA H 1 4.908 0.1 . 1 . . . A 494 PHE HA . 25000 1 100 . 1 1 23 23 PHE HB2 H 1 2.939 0.1 . 2 . . . A 494 PHE HB2 . 25000 1 101 . 1 1 23 23 PHE HB3 H 1 2.377 0.1 . 2 . . . A 494 PHE HB3 . 25000 1 102 . 1 1 23 23 PHE HD2 H 1 6.833 0.1 . 3 . . . A 494 PHE HD2 . 25000 1 103 . 1 1 23 23 PHE HE2 H 1 6.715 0.1 . 3 . . . A 494 PHE HE2 . 25000 1 104 . 1 1 24 24 PHE H H 1 8.999 0.1 . 1 . . . A 495 PHE H . 25000 1 105 . 1 1 24 24 PHE HA H 1 5.128 0.1 . 1 . . . A 495 PHE HA . 25000 1 106 . 1 1 24 24 PHE HB2 H 1 3.230 0.1 . 2 . . . A 495 PHE HB2 . 25000 1 107 . 1 1 24 24 PHE HB3 H 1 3.152 0.1 . 2 . . . A 495 PHE HB3 . 25000 1 108 . 1 1 24 24 PHE HD2 H 1 7.001 0.1 . 3 . . . A 495 PHE HD2 . 25000 1 109 . 1 1 24 24 PHE HE2 H 1 7.196 0.1 . 3 . . . A 495 PHE HE2 . 25000 1 110 . 1 1 25 25 ILE H H 1 9.147 0.001 . 1 . . . A 496 ILE H . 25000 1 111 . 1 1 25 25 ILE HA H 1 4.042 0.1 . 1 . . . A 496 ILE HA . 25000 1 112 . 1 1 25 25 ILE HB H 1 1.195 0.1 . 1 . . . A 496 ILE HB . 25000 1 113 . 1 1 25 25 ILE HG12 H 1 0.950 0.1 . 2 . . . A 496 ILE HG12 . 25000 1 114 . 1 1 25 25 ILE HG13 H 1 0.405 0.003 . 2 . . . A 496 ILE HG13 . 25000 1 115 . 1 1 25 25 ILE HG21 H 1 0.052 0.1 . 1 . . . A 496 ILE MG . 25000 1 116 . 1 1 25 25 ILE HG22 H 1 0.052 0.1 . 1 . . . A 496 ILE MG . 25000 1 117 . 1 1 25 25 ILE HG23 H 1 0.052 0.1 . 1 . . . A 496 ILE MG . 25000 1 118 . 1 1 25 25 ILE HD11 H 1 0.015 0.1 . 1 . . . A 496 ILE MD . 25000 1 119 . 1 1 25 25 ILE HD12 H 1 0.015 0.1 . 1 . . . A 496 ILE MD . 25000 1 120 . 1 1 25 25 ILE HD13 H 1 0.015 0.1 . 1 . . . A 496 ILE MD . 25000 1 121 . 1 1 26 26 ASP H H 1 8.224 0.001 . 1 . . . A 497 ASP H . 25000 1 122 . 1 1 26 26 ASP HA H 1 3.635 0.1 . 1 . . . A 497 ASP HA . 25000 1 123 . 1 1 26 26 ASP HB2 H 1 1.905 0.1 . 2 . . . A 497 ASP HB2 . 25000 1 124 . 1 1 26 26 ASP HB3 H 1 -0.039 0.1 . 2 . . . A 497 ASP HB3 . 25000 1 125 . 1 1 27 27 HIS H H 1 8.754 0.001 . 1 . . . A 498 HIS H . 25000 1 126 . 1 1 27 27 HIS HA H 1 4.187 0.1 . 1 . . . A 498 HIS HA . 25000 1 127 . 1 1 27 27 HIS HB2 H 1 3.230 0.1 . 2 . . . A 498 HIS HB2 . 25000 1 128 . 1 1 27 27 HIS HB3 H 1 3.013 0.1 . 2 . . . A 498 HIS HB3 . 25000 1 129 . 1 1 27 27 HIS HD2 H 1 6.812 0.1 . 1 . . . A 498 HIS HD2 . 25000 1 130 . 1 1 27 27 HIS HE1 H 1 7.594 0.002 . 1 . . . A 498 HIS HE1 . 25000 1 131 . 1 1 28 28 ASN H H 1 8.273 0.1 . 1 . . . A 499 ASN H . 25000 1 132 . 1 1 28 28 ASN HA H 1 4.297 0.001 . 1 . . . A 499 ASN HA . 25000 1 133 . 1 1 28 28 ASN HB2 H 1 3.213 0.001 . 2 . . . A 499 ASN HB2 . 25000 1 134 . 1 1 28 28 ASN HB3 H 1 2.565 0.002 . 2 . . . A 499 ASN HB3 . 25000 1 135 . 1 1 28 28 ASN HD21 H 1 7.870 0.001 . 2 . . . A 499 ASN HD21 . 25000 1 136 . 1 1 28 28 ASN HD22 H 1 7.722 0.1 . 2 . . . A 499 ASN HD22 . 25000 1 137 . 1 1 29 29 THR H H 1 6.397 0.001 . 1 . . . A 500 THR H . 25000 1 138 . 1 1 29 29 THR HA H 1 4.125 0.1 . 1 . . . A 500 THR HA . 25000 1 139 . 1 1 29 29 THR HG21 H 1 1.024 0.001 . 1 . . . A 500 THR MG . 25000 1 140 . 1 1 29 29 THR HG22 H 1 1.024 0.001 . 1 . . . A 500 THR MG . 25000 1 141 . 1 1 29 29 THR HG23 H 1 1.024 0.001 . 1 . . . A 500 THR MG . 25000 1 142 . 1 1 30 30 LYS H H 1 7.512 0.1 . 1 . . . A 501 LYS H . 25000 1 143 . 1 1 30 30 LYS HA H 1 2.121 0.1 . 1 . . . A 501 LYS HA . 25000 1 144 . 1 1 30 30 LYS HB2 H 1 1.443 0.1 . 2 . . . A 501 LYS HB2 . 25000 1 145 . 1 1 30 30 LYS HG2 H 1 0.886 0.1 . 2 . . . A 501 LYS HG2 . 25000 1 146 . 1 1 30 30 LYS HG3 H 1 0.798 0.1 . 2 . . . A 501 LYS HG3 . 25000 1 147 . 1 1 30 30 LYS HD2 H 1 0.967 0.1 . 2 . . . A 501 LYS HD2 . 25000 1 148 . 1 1 30 30 LYS HE2 H 1 1.829 0.1 . 2 . . . A 501 LYS HE2 . 25000 1 149 . 1 1 31 31 THR H H 1 7.137 0.001 . 1 . . . A 502 THR H . 25000 1 150 . 1 1 31 31 THR HA H 1 4.685 0.1 . 1 . . . A 502 THR HA . 25000 1 151 . 1 1 31 31 THR HB H 1 3.921 0.1 . 1 . . . A 502 THR HB . 25000 1 152 . 1 1 31 31 THR HG21 H 1 0.981 0.1 . 1 . . . A 502 THR MG . 25000 1 153 . 1 1 31 31 THR HG22 H 1 0.981 0.1 . 1 . . . A 502 THR MG . 25000 1 154 . 1 1 31 31 THR HG23 H 1 0.981 0.1 . 1 . . . A 502 THR MG . 25000 1 155 . 1 1 32 32 THR H H 1 7.884 0.1 . 1 . . . A 503 THR H . 25000 1 156 . 1 1 32 32 THR HA H 1 5.379 0.1 . 1 . . . A 503 THR HA . 25000 1 157 . 1 1 32 32 THR HB H 1 4.092 0.1 . 1 . . . A 503 THR HB . 25000 1 158 . 1 1 32 32 THR HG21 H 1 1.084 0.001 . 1 . . . A 503 THR MG . 25000 1 159 . 1 1 32 32 THR HG22 H 1 1.084 0.001 . 1 . . . A 503 THR MG . 25000 1 160 . 1 1 32 32 THR HG23 H 1 1.084 0.001 . 1 . . . A 503 THR MG . 25000 1 161 . 1 1 33 33 THR H H 1 9.122 0.001 . 1 . . . A 504 THR H . 25000 1 162 . 1 1 33 33 THR HA H 1 4.693 0.1 . 1 . . . A 504 THR HA . 25000 1 163 . 1 1 33 33 THR HB H 1 4.397 0.1 . 1 . . . A 504 THR HB . 25000 1 164 . 1 1 33 33 THR HG21 H 1 1.575 0.1 . 1 . . . A 504 THR MG . 25000 1 165 . 1 1 33 33 THR HG22 H 1 1.575 0.1 . 1 . . . A 504 THR MG . 25000 1 166 . 1 1 33 33 THR HG23 H 1 1.575 0.1 . 1 . . . A 504 THR MG . 25000 1 167 . 1 1 34 34 TRP H H 1 8.742 0.002 . 1 . . . A 505 TRP H . 25000 1 168 . 1 1 34 34 TRP HA H 1 5.243 0.1 . 1 . . . A 505 TRP HA . 25000 1 169 . 1 1 34 34 TRP HB2 H 1 3.648 0.1 . 2 . . . A 505 TRP HB2 . 25000 1 170 . 1 1 34 34 TRP HB3 H 1 3.129 0.1 . 2 . . . A 505 TRP HB3 . 25000 1 171 . 1 1 34 34 TRP HD1 H 1 7.278 0.001 . 1 . . . A 505 TRP HD1 . 25000 1 172 . 1 1 34 34 TRP HE1 H 1 10.041 0.1 . 1 . . . A 505 TRP HE1 . 25000 1 173 . 1 1 34 34 TRP HE3 H 1 8.264 0.1 . 1 . . . A 505 TRP HE3 . 25000 1 174 . 1 1 34 34 TRP HZ2 H 1 7.084 0.1 . 1 . . . A 505 TRP HZ2 . 25000 1 175 . 1 1 34 34 TRP HZ3 H 1 6.978 0.1 . 1 . . . A 505 TRP HZ3 . 25000 1 176 . 1 1 34 34 TRP HH2 H 1 6.906 0.001 . 1 . . . A 505 TRP HH2 . 25000 1 177 . 1 1 35 35 GLU H H 1 8.752 0.1 . 1 . . . A 506 GLU H . 25000 1 178 . 1 1 35 35 GLU HA H 1 4.141 0.1 . 1 . . . A 506 GLU HA . 25000 1 179 . 1 1 35 35 GLU HB2 H 1 2.066 0.1 . 2 . . . A 506 GLU HB2 . 25000 1 180 . 1 1 35 35 GLU HG2 H 1 2.211 0.1 . 2 . . . A 506 GLU HG2 . 25000 1 181 . 1 1 36 36 ASP H H 1 8.022 0.002 . 1 . . . A 507 ASP H . 25000 1 182 . 1 1 36 36 ASP HA H 1 2.521 0.1 . 1 . . . A 507 ASP HA . 25000 1 183 . 1 1 36 36 ASP HB2 H 1 2.184 0.1 . 2 . . . A 507 ASP HB2 . 25000 1 184 . 1 1 37 37 PRO HA H 1 3.832 0.1 . 1 . . . A 508 PRO HA . 25000 1 185 . 1 1 37 37 PRO HB2 H 1 0.766 0.1 . 2 . . . A 508 PRO HB2 . 25000 1 186 . 1 1 37 37 PRO HB3 H 1 0.693 0.1 . 2 . . . A 508 PRO HB3 . 25000 1 187 . 1 1 37 37 PRO HG2 H 1 0.537 0.1 . 2 . . . A 508 PRO HG2 . 25000 1 188 . 1 1 37 37 PRO HG3 H 1 0.163 0.1 . 2 . . . A 508 PRO HG3 . 25000 1 189 . 1 1 37 37 PRO HD2 H 1 2.684 0.001 . 2 . . . A 508 PRO HD2 . 25000 1 190 . 1 1 38 38 ARG H H 1 8.193 0.1 . 1 . . . A 509 ARG H . 25000 1 191 . 1 1 38 38 ARG HA H 1 4.160 0.1 . 1 . . . A 509 ARG HA . 25000 1 192 . 1 1 38 38 ARG HB2 H 1 1.758 0.1 . 2 . . . A 509 ARG HB2 . 25000 1 193 . 1 1 38 38 ARG HB3 H 1 1.677 0.001 . 2 . . . A 509 ARG HB3 . 25000 1 194 . 1 1 38 38 ARG HG2 H 1 1.544 0.003 . 2 . . . A 509 ARG HG2 . 25000 1 195 . 1 1 38 38 ARG HD2 H 1 3.101 0.1 . 2 . . . A 509 ARG HD2 . 25000 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 25000 _Assigned_chem_shift_list.ID 2 _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 0.1 _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' . . . 25000 2 2 '2D 1H-1H TOCSY' . . . 25000 2 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 . 2 2 1 1 ARG H H 1 8.209 0.1 . 1 . . . B 925 ARG H . 25000 2 2 . 2 2 2 2 LEU H H 1 8.094 0.1 . 1 . . . B 926 LEU H . 25000 2 3 . 2 2 2 2 LEU HA H 1 3.983 0.1 . 1 . . . B 926 LEU HA . 25000 2 4 . 2 2 2 2 LEU HB2 H 1 1.931 0.1 . 2 . . . B 926 LEU HB2 . 25000 2 5 . 2 2 2 2 LEU HD11 H 1 0.808 0.1 . 2 . . . B 926 LEU MD1 . 25000 2 6 . 2 2 2 2 LEU HD12 H 1 0.808 0.1 . 2 . . . B 926 LEU MD1 . 25000 2 7 . 2 2 2 2 LEU HD13 H 1 0.808 0.1 . 2 . . . B 926 LEU MD1 . 25000 2 8 . 2 2 3 3 ASP H H 1 7.845 0.1 . 1 . . . B 927 ASP H . 25000 2 9 . 2 2 3 3 ASP HA H 1 4.382 0.1 . 1 . . . B 927 ASP HA . 25000 2 10 . 2 2 3 3 ASP HB2 H 1 3.069 0.1 . 2 . . . B 927 ASP HB2 . 25000 2 11 . 2 2 3 3 ASP HB3 H 1 2.948 0.1 . 2 . . . B 927 ASP HB3 . 25000 2 12 . 2 2 4 4 LEU HA H 1 3.164 0.1 . 1 . . . B 928 LEU HA . 25000 2 13 . 2 2 4 4 LEU HB2 H 1 1.297 0.1 . 2 . . . B 928 LEU HB2 . 25000 2 14 . 2 2 4 4 LEU HB3 H 1 0.949 0.1 . 2 . . . B 928 LEU HB3 . 25000 2 15 . 2 2 4 4 LEU HD11 H 1 0.200 0.1 . 2 . . . B 928 LEU MD1 . 25000 2 16 . 2 2 4 4 LEU HD12 H 1 0.200 0.1 . 2 . . . B 928 LEU MD1 . 25000 2 17 . 2 2 4 4 LEU HD13 H 1 0.200 0.1 . 2 . . . B 928 LEU MD1 . 25000 2 18 . 2 2 5 5 PRO HG2 H 1 1.354 0.1 . 2 . . . B 929 PRO HG2 . 25000 2 19 . 2 2 5 5 PRO HD2 H 1 3.785 0.1 . 2 . . . B 929 PRO HD2 . 25000 2 20 . 2 2 5 5 PRO HD3 H 1 3.501 0.1 . 2 . . . B 929 PRO HD3 . 25000 2 21 . 2 2 7 7 TYR H H 1 8.433 0.1 . 1 . . . B 931 TYR H . 25000 2 22 . 2 2 7 7 TYR HA H 1 3.687 0.1 . 1 . . . B 931 TYR HA . 25000 2 23 . 2 2 7 7 TYR HB2 H 1 2.655 0.1 . 2 . . . B 931 TYR HB2 . 25000 2 24 . 2 2 7 7 TYR HB3 H 1 2.560 0.1 . 2 . . . B 931 TYR HB3 . 25000 2 25 . 2 2 7 7 TYR HD1 H 1 6.641 0.1 . 3 . . . B 931 TYR HD1 . 25000 2 26 . 2 2 7 7 TYR HE1 H 1 6.392 0.1 . 3 . . . B 931 TYR HE1 . 25000 2 27 . 2 2 9 9 THR H H 1 7.518 0.1 . 1 . . . B 933 THR H . 25000 2 28 . 2 2 9 9 THR HA H 1 3.953 0.1 . 1 . . . B 933 THR HA . 25000 2 29 . 2 2 9 9 THR HB H 1 3.677 0.1 . 1 . . . B 933 THR HB . 25000 2 30 . 2 2 9 9 THR HG21 H 1 0.881 0.1 . 1 . . . B 933 THR MG . 25000 2 31 . 2 2 9 9 THR HG22 H 1 0.881 0.1 . 1 . . . B 933 THR MG . 25000 2 32 . 2 2 9 9 THR HG23 H 1 0.881 0.1 . 1 . . . B 933 THR MG . 25000 2 33 . 2 2 10 10 PHE H H 1 7.887 0.1 . 1 . . . B 934 PHE H . 25000 2 34 . 2 2 10 10 PHE HA H 1 4.377 0.1 . 1 . . . B 934 PHE HA . 25000 2 35 . 2 2 10 10 PHE HB2 H 1 3.069 0.1 . 2 . . . B 934 PHE HB2 . 25000 2 36 . 2 2 10 10 PHE HB3 H 1 2.568 0.1 . 2 . . . B 934 PHE HB3 . 25000 2 37 . 2 2 10 10 PHE HD2 H 1 7.024 0.1 . 3 . . . B 934 PHE HD2 . 25000 2 38 . 2 2 10 10 PHE HE2 H 1 7.091 0.1 . 3 . . . B 934 PHE HE2 . 25000 2 39 . 2 2 10 10 PHE HZ H 1 7.152 0.1 . 1 . . . B 934 PHE HZ . 25000 2 40 . 2 2 11 11 GLU H H 1 7.647 0.1 . 1 . . . B 935 GLU H . 25000 2 41 . 2 2 11 11 GLU HA H 1 4.014 0.1 . 1 . . . B 935 GLU HA . 25000 2 42 . 2 2 11 11 GLU HB2 H 1 1.838 0.1 . 2 . . . B 935 GLU HB2 . 25000 2 43 . 2 2 11 11 GLU HB3 H 1 1.780 0.1 . 2 . . . B 935 GLU HB3 . 25000 2 44 . 2 2 11 11 GLU HG2 H 1 2.058 0.1 . 2 . . . B 935 GLU HG2 . 25000 2 45 . 2 2 12 12 ASP H H 1 8.227 0.1 . 1 . . . B 936 ASP H . 25000 2 46 . 2 2 12 12 ASP HA H 1 4.440 0.1 . 1 . . . B 936 ASP HA . 25000 2 47 . 2 2 12 12 ASP HB2 H 1 2.636 0.1 . 2 . . . B 936 ASP HB2 . 25000 2 48 . 2 2 12 12 ASP HB3 H 1 2.508 0.1 . 2 . . . B 936 ASP HB3 . 25000 2 49 . 2 2 13 13 LEU H H 1 8.062 0.1 . 1 . . . B 937 LEU H . 25000 2 50 . 2 2 13 13 LEU HA H 1 4.178 0.1 . 1 . . . B 937 LEU HA . 25000 2 51 . 2 2 13 13 LEU HB2 H 1 1.530 0.1 . 2 . . . B 937 LEU HB2 . 25000 2 52 . 2 2 13 13 LEU HG H 1 1.587 0.1 . 1 . . . B 937 LEU HG . 25000 2 53 . 2 2 13 13 LEU HD11 H 1 0.819 0.1 . 2 . . . B 937 LEU MD1 . 25000 2 54 . 2 2 13 13 LEU HD12 H 1 0.819 0.1 . 2 . . . B 937 LEU MD1 . 25000 2 55 . 2 2 13 13 LEU HD13 H 1 0.819 0.1 . 2 . . . B 937 LEU MD1 . 25000 2 56 . 2 2 13 13 LEU HD21 H 1 0.743 0.1 . 2 . . . B 937 LEU MD2 . 25000 2 57 . 2 2 13 13 LEU HD22 H 1 0.743 0.1 . 2 . . . B 937 LEU MD2 . 25000 2 58 . 2 2 13 13 LEU HD23 H 1 0.743 0.1 . 2 . . . B 937 LEU MD2 . 25000 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 25000 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 5 '3D HNCACB' . . . 25000 3 6 '3D CBCA(CO)NH' . . . 25000 3 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 7 7 PHE H H 1 8.062 0.050 . 1 . . . A 478 PHE H . 25000 3 2 . 1 1 7 7 PHE CA C 13 54.686 0.070 . 1 . . . A 478 PHE CA . 25000 3 3 . 1 1 7 7 PHE CB C 13 36.756 0.035 . 1 . . . A 478 PHE CB . 25000 3 4 . 1 1 7 7 PHE N N 15 121.137 0.050 . 1 . . . A 478 PHE N . 25000 3 5 . 1 1 8 8 LEU H H 1 8.404 0.050 . 1 . . . A 479 LEU H . 25000 3 6 . 1 1 8 8 LEU CA C 13 50.795 0.050 . 1 . . . A 479 LEU CA . 25000 3 7 . 1 1 8 8 LEU CB C 13 39.196 0.050 . 1 . . . A 479 LEU CB . 25000 3 8 . 1 1 8 8 LEU N N 15 122.454 0.050 . 1 . . . A 479 LEU N . 25000 3 9 . 1 1 10 10 PRO CA C 13 62.041 0.050 . 1 . . . A 481 PRO CA . 25000 3 10 . 1 1 10 10 PRO CB C 13 29.224 0.050 . 1 . . . A 481 PRO CB . 25000 3 11 . 1 1 11 11 GLY H H 1 9.021 0.050 . 1 . . . A 482 GLY H . 25000 3 12 . 1 1 11 11 GLY CA C 13 43.404 0.035 . 1 . . . A 482 GLY CA . 25000 3 13 . 1 1 11 11 GLY N N 15 113.164 0.050 . 1 . . . A 482 GLY N . 25000 3 14 . 1 1 12 12 TRP H H 1 7.824 0.050 . 1 . . . A 483 TRP H . 25000 3 15 . 1 1 12 12 TRP CA C 13 54.190 0.071 . 1 . . . A 483 TRP CA . 25000 3 16 . 1 1 12 12 TRP CB C 13 29.436 0.050 . 1 . . . A 483 TRP CB . 25000 3 17 . 1 1 12 12 TRP N N 15 118.566 0.050 . 1 . . . A 483 TRP N . 25000 3 18 . 1 1 13 13 GLU H H 1 9.400 0.050 . 1 . . . A 484 GLU H . 25000 3 19 . 1 1 13 13 GLU CA C 13 52.634 0.071 . 1 . . . A 484 GLU CA . 25000 3 20 . 1 1 13 13 GLU CB C 13 33.184 0.050 . 1 . . . A 484 GLU CB . 25000 3 21 . 1 1 13 13 GLU N N 15 120.909 0.050 . 1 . . . A 484 GLU N . 25000 3 22 . 1 1 14 14 MET H H 1 8.893 0.050 . 1 . . . A 485 MET H . 25000 3 23 . 1 1 14 14 MET CA C 13 51.750 0.248 . 1 . . . A 485 MET CA . 25000 3 24 . 1 1 14 14 MET CB C 13 33.149 0.530 . 1 . . . A 485 MET CB . 25000 3 25 . 1 1 14 14 MET N N 15 125.140 0.050 . 1 . . . A 485 MET N . 25000 3 26 . 1 1 15 15 ARG H H 1 8.150 0.050 . 1 . . . A 486 ARG H . 25000 3 27 . 1 1 15 15 ARG CA C 13 51.574 0.142 . 1 . . . A 486 ARG CA . 25000 3 28 . 1 1 15 15 ARG CB C 13 31.982 0.050 . 1 . . . A 486 ARG CB . 25000 3 29 . 1 1 15 15 ARG N N 15 126.181 0.050 . 1 . . . A 486 ARG N . 25000 3 30 . 1 1 16 16 ILE H H 1 8.191 0.050 . 1 . . . A 487 ILE H . 25000 3 31 . 1 1 16 16 ILE CA C 13 57.232 0.050 . 1 . . . A 487 ILE CA . 25000 3 32 . 1 1 16 16 ILE CB C 13 34.988 0.177 . 1 . . . A 487 ILE CB . 25000 3 33 . 1 1 16 16 ILE N N 15 119.543 0.050 . 1 . . . A 487 ILE N . 25000 3 34 . 1 1 17 17 ALA H H 1 9.028 0.050 . 1 . . . A 488 ALA H . 25000 3 35 . 1 1 17 17 ALA CA C 13 49.452 0.050 . 1 . . . A 488 ALA CA . 25000 3 36 . 1 1 17 17 ALA CB C 13 15.361 0.050 . 1 . . . A 488 ALA CB . 25000 3 37 . 1 1 17 17 ALA N N 15 131.616 0.050 . 1 . . . A 488 ALA N . 25000 3 38 . 1 1 18 18 PRO CA C 13 63.244 0.050 . 1 . . . A 489 PRO CA . 25000 3 39 . 1 1 18 18 PRO CB C 13 29.294 0.050 . 1 . . . A 489 PRO CB . 25000 3 40 . 1 1 19 19 ASN H H 1 7.602 0.050 . 1 . . . A 490 ASN H . 25000 3 41 . 1 1 19 19 ASN CA C 13 50.017 0.050 . 1 . . . A 490 ASN CA . 25000 3 42 . 1 1 19 19 ASN CB C 13 34.847 0.035 . 1 . . . A 490 ASN CB . 25000 3 43 . 1 1 19 19 ASN N N 15 112.091 0.050 . 1 . . . A 490 ASN N . 25000 3 44 . 1 1 20 20 GLY H H 1 8.669 0.050 . 1 . . . A 491 GLY H . 25000 3 45 . 1 1 20 20 GLY CA C 13 42.626 0.035 . 1 . . . A 491 GLY CA . 25000 3 46 . 1 1 20 20 GLY N N 15 109.097 0.050 . 1 . . . A 491 GLY N . 25000 3 47 . 1 1 21 21 ARG H H 1 7.824 0.050 . 1 . . . A 492 ARG H . 25000 3 48 . 1 1 21 21 ARG CA C 13 51.361 0.050 . 1 . . . A 492 ARG CA . 25000 3 49 . 1 1 21 21 ARG CB C 13 28.870 0.050 . 1 . . . A 492 ARG CB . 25000 3 50 . 1 1 21 21 ARG N N 15 123.252 0.050 . 1 . . . A 492 ARG N . 25000 3 51 . 1 1 22 22 PRO CA C 13 60.485 0.050 . 1 . . . A 493 PRO CA . 25000 3 52 . 1 1 22 22 PRO CB C 13 30.143 0.050 . 1 . . . A 493 PRO CB . 25000 3 53 . 1 1 23 23 PHE H H 1 8.967 0.050 . 1 . . . A 494 PHE H . 25000 3 54 . 1 1 23 23 PHE CA C 13 53.341 0.070 . 1 . . . A 494 PHE CA . 25000 3 55 . 1 1 23 23 PHE CB C 13 39.055 0.424 . 1 . . . A 494 PHE CB . 25000 3 56 . 1 1 23 23 PHE N N 15 118.469 0.050 . 1 . . . A 494 PHE N . 25000 3 57 . 1 1 24 24 PHE H H 1 9.022 0.050 . 1 . . . A 495 PHE H . 25000 3 58 . 1 1 24 24 PHE CA C 13 54.757 0.141 . 1 . . . A 495 PHE CA . 25000 3 59 . 1 1 24 24 PHE CB C 13 38.453 0.107 . 1 . . . A 495 PHE CB . 25000 3 60 . 1 1 24 24 PHE N N 15 117.362 0.050 . 1 . . . A 495 PHE N . 25000 3 61 . 1 1 25 25 ILE H H 1 9.234 0.050 . 1 . . . A 496 ILE H . 25000 3 62 . 1 1 25 25 ILE CA C 13 58.293 0.050 . 1 . . . A 496 ILE CA . 25000 3 63 . 1 1 25 25 ILE CB C 13 39.054 0.142 . 1 . . . A 496 ILE CB . 25000 3 64 . 1 1 25 25 ILE N N 15 123.480 0.050 . 1 . . . A 496 ILE N . 25000 3 65 . 1 1 26 26 ASP H H 1 8.261 0.050 . 1 . . . A 497 ASP H . 25000 3 66 . 1 1 26 26 ASP CA C 13 48.922 0.035 . 1 . . . A 497 ASP CA . 25000 3 67 . 1 1 26 26 ASP CB C 13 36.897 0.035 . 1 . . . A 497 ASP CB . 25000 3 68 . 1 1 26 26 ASP N N 15 125.075 0.050 . 1 . . . A 497 ASP N . 25000 3 69 . 1 1 27 27 HIS H H 1 8.809 0.050 . 1 . . . A 498 HIS H . 25000 3 70 . 1 1 27 27 HIS CA C 13 56.913 0.106 . 1 . . . A 498 HIS CA . 25000 3 71 . 1 1 27 27 HIS CB C 13 27.774 0.035 . 1 . . . A 498 HIS CB . 25000 3 72 . 1 1 27 27 HIS N N 15 123.708 0.050 . 1 . . . A 498 HIS N . 25000 3 73 . 1 1 28 28 ASN H H 1 8.377 0.050 . 1 . . . A 499 ASN H . 25000 3 74 . 1 1 28 28 ASN CA C 13 53.766 0.050 . 1 . . . A 499 ASN CA . 25000 3 75 . 1 1 28 28 ASN CB C 13 36.190 0.036 . 1 . . . A 499 ASN CB . 25000 3 76 . 1 1 28 28 ASN N N 15 116.093 0.050 . 1 . . . A 499 ASN N . 25000 3 77 . 1 1 29 29 THR H H 1 6.555 0.050 . 1 . . . A 500 THR H . 25000 3 78 . 1 1 29 29 THR CA C 13 58.717 0.050 . 1 . . . A 500 THR CA . 25000 3 79 . 1 1 29 29 THR CB C 13 65.106 4.368 . 1 . . . A 500 THR CB . 25000 3 80 . 1 1 29 29 THR N N 15 104.573 0.050 . 1 . . . A 500 THR N . 25000 3 81 . 1 1 30 30 LYS H H 1 7.730 0.050 . 1 . . . A 501 LYS H . 25000 3 82 . 1 1 30 30 LYS CA C 13 54.686 0.142 . 1 . . . A 501 LYS CA . 25000 3 83 . 1 1 30 30 LYS CB C 13 25.934 0.035 . 1 . . . A 501 LYS CB . 25000 3 84 . 1 1 30 30 LYS N N 15 119.477 0.050 . 1 . . . A 501 LYS N . 25000 3 85 . 1 1 31 31 THR H H 1 7.257 0.050 . 1 . . . A 502 THR H . 25000 3 86 . 1 1 31 31 THR CA C 13 57.691 0.106 . 1 . . . A 502 THR CA . 25000 3 87 . 1 1 31 31 THR CB C 13 69.998 0.106 . 1 . . . A 502 THR CB . 25000 3 88 . 1 1 31 31 THR N N 15 109.585 0.050 . 1 . . . A 502 THR N . 25000 3 89 . 1 1 32 32 THR H H 1 8.017 0.050 . 1 . . . A 503 THR H . 25000 3 90 . 1 1 32 32 THR CA C 13 57.939 0.050 . 1 . . . A 503 THR CA . 25000 3 91 . 1 1 32 32 THR CB C 13 69.008 0.177 . 1 . . . A 503 THR CB . 25000 3 92 . 1 1 32 32 THR N N 15 112.221 0.050 . 1 . . . A 503 THR N . 25000 3 93 . 1 1 33 33 THR H H 1 9.208 0.050 . 1 . . . A 504 THR H . 25000 3 94 . 1 1 33 33 THR CA C 13 57.196 0.035 . 1 . . . A 504 THR CA . 25000 3 95 . 1 1 33 33 THR CB C 13 66.992 0.071 . 1 . . . A 504 THR CB . 25000 3 96 . 1 1 33 33 THR N N 15 115.638 0.050 . 1 . . . A 504 THR N . 25000 3 97 . 1 1 34 34 TRP H H 1 8.779 0.050 . 1 . . . A 505 TRP H . 25000 3 98 . 1 1 34 34 TRP CA C 13 55.499 0.318 . 1 . . . A 505 TRP CA . 25000 3 99 . 1 1 34 34 TRP CB C 13 28.658 0.050 . 1 . . . A 505 TRP CB . 25000 3 100 . 1 1 34 34 TRP N N 15 126.214 0.050 . 1 . . . A 505 TRP N . 25000 3 101 . 1 1 35 35 GLU H H 1 8.792 0.050 . 1 . . . A 506 GLU H . 25000 3 102 . 1 1 35 35 GLU CA C 13 54.190 0.071 . 1 . . . A 506 GLU CA . 25000 3 103 . 1 1 35 35 GLU CB C 13 27.703 0.106 . 1 . . . A 506 GLU CB . 25000 3 104 . 1 1 35 35 GLU N N 15 121.787 0.050 . 1 . . . A 506 GLU N . 25000 3 105 . 1 1 36 36 ASP H H 1 8.085 0.050 . 1 . . . A 507 ASP H . 25000 3 106 . 1 1 36 36 ASP CA C 13 48.037 0.050 . 1 . . . A 507 ASP CA . 25000 3 107 . 1 1 36 36 ASP CB C 13 39.408 0.050 . 1 . . . A 507 ASP CB . 25000 3 108 . 1 1 36 36 ASP N N 15 126.507 0.050 . 1 . . . A 507 ASP N . 25000 3 109 . 1 1 37 37 PRO CA C 13 60.909 0.050 . 1 . . . A 508 PRO CA . 25000 3 110 . 1 1 38 38 ARG H H 1 8.312 0.050 . 1 . . . A 509 ARG H . 25000 3 111 . 1 1 38 38 ARG CA C 13 55.039 0.050 . 1 . . . A 509 ARG CA . 25000 3 112 . 1 1 38 38 ARG CB C 13 27.385 0.050 . 1 . . . A 509 ARG CB . 25000 3 113 . 1 1 38 38 ARG N N 15 119.152 0.050 . 1 . . . A 509 ARG N . 25000 3 stop_ save_