data_36392 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36392 _Entry.Title ; Human RIPK3 amyloid fibril revealed by solid-state NMR ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-16 _Entry.Accession_date 2021-02-03 _Entry.Last_release_date 2021-02-03 _Entry.Original_release_date 2021-02-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLID-STATE NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 X. Wu X. L. . . 36392 2 J. Zhang J. . . . 36392 3 X. Dong X. Q. . . 36392 4 J. Liu J. . . . 36392 5 B. Li B. . . . 36392 6 H. Hu H. . . . 36392 7 J. Wang J. . . . 36392 8 H. Wang H. Y. . . 36392 9 J. Lu J. X. . . 36392 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN FIBRIL' . 36392 amyloid . 36392 'programmed necrosis' . 36392 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36392 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 36392 '15N chemical shifts' 28 36392 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 . . 2025-09-15 . original BMRB . 36392 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7DAC 'BMRB Entry Tracking System' 36392 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36392 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33790016 _Citation.DOI 10.1073/pnas.2022933118 _Citation.Full_citation . _Citation.Title ; The structure of a minimum amyloid fibril core formed by necroptosis-mediating RHIM of human RIPK3. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full 'Proceedings of the National Academy of Sciences of the United States of America' _Citation.Journal_volume 118 _Citation.Journal_issue 14 _Citation.Journal_ASTM PNASA6 _Citation.Journal_ISSN 0027-8424 _Citation.Journal_CSD 0040 _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 . _Citation.Page_last . _Citation.Year 2021 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 X. Wu X. . . . 36392 1 2 Y. Ma Y. . . . 36392 1 3 K. Zhao K. . . . 36392 1 4 J. Zhang J. . . . 36392 1 5 Y. Sun Y. . . . 36392 1 6 Y. Li Y. . . . 36392 1 7 X. Dong X. . . . 36392 1 8 H. Hu H. . . . 36392 1 9 J. Liu J. . . . 36392 1 10 J. Wang J. . . . 36392 1 11 X. Zhang X. . . . 36392 1 12 B. Li B. . . . 36392 1 13 H. Wang H. . . . 36392 1 14 D. Li D. . . . 36392 1 15 B. Sun B. . . . 36392 1 16 J. Lu J. . . . 36392 1 17 C. Liu C. . . . 36392 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36392 _Assembly.ID 1 _Assembly.Name 'Receptor-interacting serine/threonine-protein kinase 3 (E.C.2.7.11.1)' _Assembly.BMRB_code . _Assembly.Number_of_components 5 _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 'all free' _Assembly.Molecular_mass 59315.360 _Assembly.Enzyme_commission_number 2.7.11.1 _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 entity_1_1 1 $entity_1 A A yes . . . A 'RIP-like protein kinase 3,Receptor-interacting protein 3,RIP-3' . 36392 1 2 entity_1_2 1 $entity_1 B B . . . . A 'RIP-like protein kinase 3,Receptor-interacting protein 3,RIP-3' . 36392 1 3 entity_1_3 1 $entity_1 C C . . . . A 'RIP-like protein kinase 3,Receptor-interacting protein 3,RIP-3' . 36392 1 4 entity_1_4 1 $entity_1 D D . . . . A 'RIP-like protein kinase 3,Receptor-interacting protein 3,RIP-3' . 36392 1 5 entity_1_5 1 $entity_1 E E . . . . A 'RIP-like protein kinase 3,Receptor-interacting protein 3,RIP-3' . 36392 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 MET 1 . A -35 MET . start . . 36392 1 . 1 1 10 GLY 10 . A -26 GLY . middle no . 36392 1 . 1 1 100 GLN 100 . A 64 GLN . middle . . 36392 1 . 1 1 101 GLY 101 . A 65 GLY . middle no . 36392 1 . 1 1 102 TRP 102 . A 66 TRP . middle . . 36392 1 . 1 1 103 TYR 103 . A 67 TYR . middle . . 36392 1 . 1 1 104 ASN 104 . A 68 ASN . middle . . 36392 1 . 1 1 105 HIS 105 . A 69 HIS . middle . . 36392 1 . 1 1 106 SER 106 . A 70 SER . middle . . 36392 1 . 1 1 107 GLY 107 . A 71 GLY . middle no . 36392 1 . 1 1 108 LYS 108 . A 72 LYS . end . . 36392 1 . 1 1 11 PRO 11 . A -25 PRO . middle no . 36392 1 . 1 1 12 ARG 12 . A -24 ARG . middle . . 36392 1 . 1 1 13 GLY 13 . A -23 GLY . middle no . 36392 1 . 1 1 14 ASN 14 . A -22 ASN . middle . . 36392 1 . 1 1 15 GLN 15 . A -21 GLN . middle . . 36392 1 . 1 1 16 GLY 16 . A -20 GLY . middle no . 36392 1 . 1 1 17 ALA 17 . A -19 ALA . middle . . 36392 1 . 1 1 18 GLU 18 . A -18 GLU . middle . . 36392 1 . 1 1 19 ARG 19 . A -17 ARG . middle . . 36392 1 . 1 1 2 HIS 2 . A -34 HIS . middle . . 36392 1 . 1 1 20 GLN 20 . A -16 GLN . middle . . 36392 1 . 1 1 21 GLY 21 . A -15 GLY . middle no . 36392 1 . 1 1 22 MET 22 . A -14 MET . middle . . 36392 1 . 1 1 23 ASN 23 . A -13 ASN . middle . . 36392 1 . 1 1 24 TRP 24 . A -12 TRP . middle . . 36392 1 . 1 1 25 SER 25 . A -11 SER . middle . . 36392 1 . 1 1 26 CYS 26 . A -10 CYS . middle . . 36392 1 . 1 1 27 ARG 27 . A -9 ARG . middle . . 36392 1 . 1 1 28 THR 28 . A -8 THR . middle . . 36392 1 . 1 1 29 PRO 29 . A -7 PRO . middle no . 36392 1 . 1 1 3 HIS 3 . A -33 HIS . middle . . 36392 1 . 1 1 30 GLU 30 . A -6 GLU . middle . . 36392 1 . 1 1 31 PRO 31 . A -5 PRO . middle no . 36392 1 . 1 1 32 ASN 32 . A -4 ASN . middle . . 36392 1 . 1 1 33 PRO 33 . A -3 PRO . middle no . 36392 1 . 1 1 34 VAL 34 . A -2 VAL . middle . . 36392 1 . 1 1 35 THR 35 . A -1 THR . middle . . 36392 1 . 1 1 36 GLY 36 . A 0 GLY . middle no . 36392 1 . 1 1 37 ARG 37 . A 1 ARG . middle . . 36392 1 . 1 1 38 PRO 38 . A 2 PRO . middle no . 36392 1 . 1 1 39 LEU 39 . A 3 LEU . middle . . 36392 1 . 1 1 4 HIS 4 . A -32 HIS . middle . . 36392 1 . 1 1 40 VAL 40 . A 4 VAL . middle . . 36392 1 . 1 1 41 ASN 41 . A 5 ASN . middle . . 36392 1 . 1 1 42 ILE 42 . A 6 ILE . middle . . 36392 1 . 1 1 43 TYR 43 . A 7 TYR . middle . . 36392 1 . 1 1 44 ASN 44 . A 8 ASN . middle . . 36392 1 . 1 1 45 CYS 45 . A 9 CYS . middle . . 36392 1 . 1 1 46 SER 46 . A 10 SER . middle . . 36392 1 . 1 1 47 GLY 47 . A 11 GLY . middle no . 36392 1 . 1 1 48 VAL 48 . A 12 VAL . middle . . 36392 1 . 1 1 49 GLN 49 . A 13 GLN . middle . . 36392 1 . 1 1 5 HIS 5 . A -31 HIS . middle . . 36392 1 . 1 1 50 VAL 50 . A 14 VAL . middle . . 36392 1 . 1 1 51 GLY 51 . A 15 GLY . middle no . 36392 1 . 1 1 52 ASP 52 . A 16 ASP . middle . . 36392 1 . 1 1 53 ASN 53 . A 17 ASN . middle . . 36392 1 . 1 1 54 ASN 54 . A 18 ASN . middle . . 36392 1 . 1 1 55 TYR 55 . A 19 TYR . middle . . 36392 1 . 1 1 56 LEU 56 . A 20 LEU . middle . . 36392 1 . 1 1 57 THR 57 . A 21 THR . middle . . 36392 1 . 1 1 58 MET 58 . A 22 MET . middle . . 36392 1 . 1 1 59 GLN 59 . A 23 GLN . middle . . 36392 1 . 1 1 6 HIS 6 . A -30 HIS . middle . . 36392 1 . 1 1 60 GLN 60 . A 24 GLN . middle . . 36392 1 . 1 1 61 THR 61 . A 25 THR . middle . . 36392 1 . 1 1 62 THR 62 . A 26 THR . middle . . 36392 1 . 1 1 63 ALA 63 . A 27 ALA . middle . . 36392 1 . 1 1 64 LEU 64 . A 28 LEU . middle . . 36392 1 . 1 1 65 PRO 65 . A 29 PRO . middle no . 36392 1 . 1 1 66 THR 66 . A 30 THR . middle . . 36392 1 . 1 1 67 TRP 67 . A 31 TRP . middle . . 36392 1 . 1 1 68 GLY 68 . A 32 GLY . middle no . 36392 1 . 1 1 69 LEU 69 . A 33 LEU . middle . . 36392 1 . 1 1 7 HIS 7 . A -29 HIS . middle . . 36392 1 . 1 1 70 ALA 70 . A 34 ALA . middle . . 36392 1 . 1 1 71 PRO 71 . A 35 PRO . middle no . 36392 1 . 1 1 72 SER 72 . A 36 SER . middle . . 36392 1 . 1 1 73 GLY 73 . A 37 GLY . middle no . 36392 1 . 1 1 74 LYS 74 . A 38 LYS . middle . . 36392 1 . 1 1 75 GLY 75 . A 39 GLY . middle no . 36392 1 . 1 1 76 ARG 76 . A 40 ARG . middle . . 36392 1 . 1 1 77 GLY 77 . A 41 GLY . middle no . 36392 1 . 1 1 78 LEU 78 . A 42 LEU . middle . . 36392 1 . 1 1 79 GLN 79 . A 43 GLN . middle . . 36392 1 . 1 1 8 SER 8 . A -28 SER . middle . . 36392 1 . 1 1 80 HIS 80 . A 44 HIS . middle . . 36392 1 . 1 1 81 PRO 81 . A 45 PRO . middle no . 36392 1 . 1 1 82 PRO 82 . A 46 PRO . middle no . 36392 1 . 1 1 83 PRO 83 . A 47 PRO . middle no . 36392 1 . 1 1 84 VAL 84 . A 48 VAL . middle . . 36392 1 . 1 1 85 GLY 85 . A 49 GLY . middle no . 36392 1 . 1 1 86 SER 86 . A 50 SER . middle . . 36392 1 . 1 1 87 GLN 87 . A 51 GLN . middle . . 36392 1 . 1 1 88 GLU 88 . A 52 GLU . middle . . 36392 1 . 1 1 89 GLY 89 . A 53 GLY . middle no . 36392 1 . 1 1 9 PRO 9 . A -27 PRO . middle no . 36392 1 . 1 1 90 PRO 90 . A 54 PRO . middle no . 36392 1 . 1 1 91 LYS 91 . A 55 LYS . middle . . 36392 1 . 1 1 92 ASP 92 . A 56 ASP . middle . . 36392 1 . 1 1 93 PRO 93 . A 57 PRO . middle no . 36392 1 . 1 1 94 GLU 94 . A 58 GLU . middle . . 36392 1 . 1 1 95 ALA 95 . A 59 ALA . middle . . 36392 1 . 1 1 96 TRP 96 . A 60 TRP . middle . . 36392 1 . 1 1 97 SER 97 . A 61 SER . middle . . 36392 1 . 1 1 98 ARG 98 . A 62 ARG . middle . . 36392 1 . 1 1 99 PRO 99 . A 63 PRO . middle no . 36392 1 . 2 1 1 MET 1 . B -35 MET . start . . 36392 1 . 2 1 10 GLY 10 . B -26 GLY . middle no . 36392 1 . 2 1 100 GLN 100 . B 64 GLN . middle . . 36392 1 . 2 1 101 GLY 101 . B 65 GLY . middle no . 36392 1 . 2 1 102 TRP 102 . B 66 TRP . middle . . 36392 1 . 2 1 103 TYR 103 . B 67 TYR . middle . . 36392 1 . 2 1 104 ASN 104 . B 68 ASN . middle . . 36392 1 . 2 1 105 HIS 105 . B 69 HIS . middle . . 36392 1 . 2 1 106 SER 106 . B 70 SER . middle . . 36392 1 . 2 1 107 GLY 107 . B 71 GLY . middle no . 36392 1 . 2 1 108 LYS 108 . B 72 LYS . end . . 36392 1 . 2 1 11 PRO 11 . B -25 PRO . middle no . 36392 1 . 2 1 12 ARG 12 . B -24 ARG . middle . . 36392 1 . 2 1 13 GLY 13 . B -23 GLY . middle no . 36392 1 . 2 1 14 ASN 14 . B -22 ASN . middle . . 36392 1 . 2 1 15 GLN 15 . B -21 GLN . middle . . 36392 1 . 2 1 16 GLY 16 . B -20 GLY . middle no . 36392 1 . 2 1 17 ALA 17 . B -19 ALA . middle . . 36392 1 . 2 1 18 GLU 18 . B -18 GLU . middle . . 36392 1 . 2 1 19 ARG 19 . B -17 ARG . middle . . 36392 1 . 2 1 2 HIS 2 . B -34 HIS . middle . . 36392 1 . 2 1 20 GLN 20 . B -16 GLN . middle . . 36392 1 . 2 1 21 GLY 21 . B -15 GLY . middle no . 36392 1 . 2 1 22 MET 22 . B -14 MET . middle . . 36392 1 . 2 1 23 ASN 23 . B -13 ASN . middle . . 36392 1 . 2 1 24 TRP 24 . B -12 TRP . middle . . 36392 1 . 2 1 25 SER 25 . B -11 SER . middle . . 36392 1 . 2 1 26 CYS 26 . B -10 CYS . middle . . 36392 1 . 2 1 27 ARG 27 . B -9 ARG . middle . . 36392 1 . 2 1 28 THR 28 . B -8 THR . middle . . 36392 1 . 2 1 29 PRO 29 . B -7 PRO . middle no . 36392 1 . 2 1 3 HIS 3 . B -33 HIS . middle . . 36392 1 . 2 1 30 GLU 30 . B -6 GLU . middle . . 36392 1 . 2 1 31 PRO 31 . B -5 PRO . middle no . 36392 1 . 2 1 32 ASN 32 . B -4 ASN . middle . . 36392 1 . 2 1 33 PRO 33 . B -3 PRO . middle no . 36392 1 . 2 1 34 VAL 34 . B -2 VAL . middle . . 36392 1 . 2 1 35 THR 35 . B -1 THR . middle . . 36392 1 . 2 1 36 GLY 36 . B 0 GLY . middle no . 36392 1 . 2 1 37 ARG 37 . B 1 ARG . middle . . 36392 1 . 2 1 38 PRO 38 . B 2 PRO . middle no . 36392 1 . 2 1 39 LEU 39 . B 3 LEU . middle . . 36392 1 . 2 1 4 HIS 4 . B -32 HIS . middle . . 36392 1 . 2 1 40 VAL 40 . B 4 VAL . middle . . 36392 1 . 2 1 41 ASN 41 . B 5 ASN . middle . . 36392 1 . 2 1 42 ILE 42 . B 6 ILE . middle . . 36392 1 . 2 1 43 TYR 43 . B 7 TYR . middle . . 36392 1 . 2 1 44 ASN 44 . B 8 ASN . middle . . 36392 1 . 2 1 45 CYS 45 . B 9 CYS . middle . . 36392 1 . 2 1 46 SER 46 . B 10 SER . middle . . 36392 1 . 2 1 47 GLY 47 . B 11 GLY . middle no . 36392 1 . 2 1 48 VAL 48 . B 12 VAL . middle . . 36392 1 . 2 1 49 GLN 49 . B 13 GLN . middle . . 36392 1 . 2 1 5 HIS 5 . B -31 HIS . middle . . 36392 1 . 2 1 50 VAL 50 . B 14 VAL . middle . . 36392 1 . 2 1 51 GLY 51 . B 15 GLY . middle no . 36392 1 . 2 1 52 ASP 52 . B 16 ASP . middle . . 36392 1 . 2 1 53 ASN 53 . B 17 ASN . middle . . 36392 1 . 2 1 54 ASN 54 . B 18 ASN . middle . . 36392 1 . 2 1 55 TYR 55 . B 19 TYR . middle . . 36392 1 . 2 1 56 LEU 56 . B 20 LEU . middle . . 36392 1 . 2 1 57 THR 57 . B 21 THR . middle . . 36392 1 . 2 1 58 MET 58 . B 22 MET . middle . . 36392 1 . 2 1 59 GLN 59 . B 23 GLN . middle . . 36392 1 . 2 1 6 HIS 6 . B -30 HIS . middle . . 36392 1 . 2 1 60 GLN 60 . B 24 GLN . middle . . 36392 1 . 2 1 61 THR 61 . B 25 THR . middle . . 36392 1 . 2 1 62 THR 62 . B 26 THR . middle . . 36392 1 . 2 1 63 ALA 63 . B 27 ALA . middle . . 36392 1 . 2 1 64 LEU 64 . B 28 LEU . middle . . 36392 1 . 2 1 65 PRO 65 . B 29 PRO . middle no . 36392 1 . 2 1 66 THR 66 . B 30 THR . middle . . 36392 1 . 2 1 67 TRP 67 . B 31 TRP . middle . . 36392 1 . 2 1 68 GLY 68 . B 32 GLY . middle no . 36392 1 . 2 1 69 LEU 69 . B 33 LEU . middle . . 36392 1 . 2 1 7 HIS 7 . B -29 HIS . middle . . 36392 1 . 2 1 70 ALA 70 . B 34 ALA . middle . . 36392 1 . 2 1 71 PRO 71 . B 35 PRO . middle no . 36392 1 . 2 1 72 SER 72 . B 36 SER . middle . . 36392 1 . 2 1 73 GLY 73 . B 37 GLY . middle no . 36392 1 . 2 1 74 LYS 74 . B 38 LYS . middle . . 36392 1 . 2 1 75 GLY 75 . B 39 GLY . middle no . 36392 1 . 2 1 76 ARG 76 . B 40 ARG . middle . . 36392 1 . 2 1 77 GLY 77 . B 41 GLY . middle no . 36392 1 . 2 1 78 LEU 78 . B 42 LEU . middle . . 36392 1 . 2 1 79 GLN 79 . B 43 GLN . middle . . 36392 1 . 2 1 8 SER 8 . B -28 SER . middle . . 36392 1 . 2 1 80 HIS 80 . B 44 HIS . middle . . 36392 1 . 2 1 81 PRO 81 . B 45 PRO . middle no . 36392 1 . 2 1 82 PRO 82 . B 46 PRO . middle no . 36392 1 . 2 1 83 PRO 83 . B 47 PRO . middle no . 36392 1 . 2 1 84 VAL 84 . B 48 VAL . middle . . 36392 1 . 2 1 85 GLY 85 . B 49 GLY . middle no . 36392 1 . 2 1 86 SER 86 . B 50 SER . middle . . 36392 1 . 2 1 87 GLN 87 . B 51 GLN . middle . . 36392 1 . 2 1 88 GLU 88 . B 52 GLU . middle . . 36392 1 . 2 1 89 GLY 89 . B 53 GLY . middle no . 36392 1 . 2 1 9 PRO 9 . B -27 PRO . middle no . 36392 1 . 2 1 90 PRO 90 . B 54 PRO . middle no . 36392 1 . 2 1 91 LYS 91 . B 55 LYS . middle . . 36392 1 . 2 1 92 ASP 92 . B 56 ASP . middle . . 36392 1 . 2 1 93 PRO 93 . B 57 PRO . middle no . 36392 1 . 2 1 94 GLU 94 . B 58 GLU . middle . . 36392 1 . 2 1 95 ALA 95 . B 59 ALA . middle . . 36392 1 . 2 1 96 TRP 96 . B 60 TRP . middle . . 36392 1 . 2 1 97 SER 97 . B 61 SER . middle . . 36392 1 . 2 1 98 ARG 98 . B 62 ARG . middle . . 36392 1 . 2 1 99 PRO 99 . B 63 PRO . middle no . 36392 1 . 3 1 1 MET 1 . C -35 MET . start . . 36392 1 . 3 1 10 GLY 10 . C -26 GLY . middle no . 36392 1 . 3 1 100 GLN 100 . C 64 GLN . middle . . 36392 1 . 3 1 101 GLY 101 . C 65 GLY . middle no . 36392 1 . 3 1 102 TRP 102 . C 66 TRP . middle . . 36392 1 . 3 1 103 TYR 103 . C 67 TYR . middle . . 36392 1 . 3 1 104 ASN 104 . C 68 ASN . middle . . 36392 1 . 3 1 105 HIS 105 . C 69 HIS . middle . . 36392 1 . 3 1 106 SER 106 . C 70 SER . middle . . 36392 1 . 3 1 107 GLY 107 . C 71 GLY . middle no . 36392 1 . 3 1 108 LYS 108 . C 72 LYS . end . . 36392 1 . 3 1 11 PRO 11 . C -25 PRO . middle no . 36392 1 . 3 1 12 ARG 12 . C -24 ARG . middle . . 36392 1 . 3 1 13 GLY 13 . C -23 GLY . middle no . 36392 1 . 3 1 14 ASN 14 . C -22 ASN . middle . . 36392 1 . 3 1 15 GLN 15 . C -21 GLN . middle . . 36392 1 . 3 1 16 GLY 16 . C -20 GLY . middle no . 36392 1 . 3 1 17 ALA 17 . C -19 ALA . middle . . 36392 1 . 3 1 18 GLU 18 . C -18 GLU . middle . . 36392 1 . 3 1 19 ARG 19 . C -17 ARG . middle . . 36392 1 . 3 1 2 HIS 2 . C -34 HIS . middle . . 36392 1 . 3 1 20 GLN 20 . C -16 GLN . middle . . 36392 1 . 3 1 21 GLY 21 . C -15 GLY . middle no . 36392 1 . 3 1 22 MET 22 . C -14 MET . middle . . 36392 1 . 3 1 23 ASN 23 . C -13 ASN . middle . . 36392 1 . 3 1 24 TRP 24 . C -12 TRP . middle . . 36392 1 . 3 1 25 SER 25 . C -11 SER . middle . . 36392 1 . 3 1 26 CYS 26 . C -10 CYS . middle . . 36392 1 . 3 1 27 ARG 27 . C -9 ARG . middle . . 36392 1 . 3 1 28 THR 28 . C -8 THR . middle . . 36392 1 . 3 1 29 PRO 29 . C -7 PRO . middle no . 36392 1 . 3 1 3 HIS 3 . C -33 HIS . middle . . 36392 1 . 3 1 30 GLU 30 . C -6 GLU . middle . . 36392 1 . 3 1 31 PRO 31 . C -5 PRO . middle no . 36392 1 . 3 1 32 ASN 32 . C -4 ASN . middle . . 36392 1 . 3 1 33 PRO 33 . C -3 PRO . middle no . 36392 1 . 3 1 34 VAL 34 . C -2 VAL . middle . . 36392 1 . 3 1 35 THR 35 . C -1 THR . middle . . 36392 1 . 3 1 36 GLY 36 . C 0 GLY . middle no . 36392 1 . 3 1 37 ARG 37 . C 1 ARG . middle . . 36392 1 . 3 1 38 PRO 38 . C 2 PRO . middle no . 36392 1 . 3 1 39 LEU 39 . C 3 LEU . middle . . 36392 1 . 3 1 4 HIS 4 . C -32 HIS . middle . . 36392 1 . 3 1 40 VAL 40 . C 4 VAL . middle . . 36392 1 . 3 1 41 ASN 41 . C 5 ASN . middle . . 36392 1 . 3 1 42 ILE 42 . C 6 ILE . middle . . 36392 1 . 3 1 43 TYR 43 . C 7 TYR . middle . . 36392 1 . 3 1 44 ASN 44 . C 8 ASN . middle . . 36392 1 . 3 1 45 CYS 45 . C 9 CYS . middle . . 36392 1 . 3 1 46 SER 46 . C 10 SER . middle . . 36392 1 . 3 1 47 GLY 47 . C 11 GLY . middle no . 36392 1 . 3 1 48 VAL 48 . C 12 VAL . middle . . 36392 1 . 3 1 49 GLN 49 . C 13 GLN . middle . . 36392 1 . 3 1 5 HIS 5 . C -31 HIS . middle . . 36392 1 . 3 1 50 VAL 50 . C 14 VAL . middle . . 36392 1 . 3 1 51 GLY 51 . C 15 GLY . middle no . 36392 1 . 3 1 52 ASP 52 . C 16 ASP . middle . . 36392 1 . 3 1 53 ASN 53 . C 17 ASN . middle . . 36392 1 . 3 1 54 ASN 54 . C 18 ASN . middle . . 36392 1 . 3 1 55 TYR 55 . C 19 TYR . middle . . 36392 1 . 3 1 56 LEU 56 . C 20 LEU . middle . . 36392 1 . 3 1 57 THR 57 . C 21 THR . middle . . 36392 1 . 3 1 58 MET 58 . C 22 MET . middle . . 36392 1 . 3 1 59 GLN 59 . C 23 GLN . middle . . 36392 1 . 3 1 6 HIS 6 . C -30 HIS . middle . . 36392 1 . 3 1 60 GLN 60 . C 24 GLN . middle . . 36392 1 . 3 1 61 THR 61 . C 25 THR . middle . . 36392 1 . 3 1 62 THR 62 . C 26 THR . middle . . 36392 1 . 3 1 63 ALA 63 . C 27 ALA . middle . . 36392 1 . 3 1 64 LEU 64 . C 28 LEU . middle . . 36392 1 . 3 1 65 PRO 65 . C 29 PRO . middle no . 36392 1 . 3 1 66 THR 66 . C 30 THR . middle . . 36392 1 . 3 1 67 TRP 67 . C 31 TRP . middle . . 36392 1 . 3 1 68 GLY 68 . C 32 GLY . middle no . 36392 1 . 3 1 69 LEU 69 . C 33 LEU . middle . . 36392 1 . 3 1 7 HIS 7 . C -29 HIS . middle . . 36392 1 . 3 1 70 ALA 70 . C 34 ALA . middle . . 36392 1 . 3 1 71 PRO 71 . C 35 PRO . middle no . 36392 1 . 3 1 72 SER 72 . C 36 SER . middle . . 36392 1 . 3 1 73 GLY 73 . C 37 GLY . middle no . 36392 1 . 3 1 74 LYS 74 . C 38 LYS . middle . . 36392 1 . 3 1 75 GLY 75 . C 39 GLY . middle no . 36392 1 . 3 1 76 ARG 76 . C 40 ARG . middle . . 36392 1 . 3 1 77 GLY 77 . C 41 GLY . middle no . 36392 1 . 3 1 78 LEU 78 . C 42 LEU . middle . . 36392 1 . 3 1 79 GLN 79 . C 43 GLN . middle . . 36392 1 . 3 1 8 SER 8 . C -28 SER . middle . . 36392 1 . 3 1 80 HIS 80 . C 44 HIS . middle . . 36392 1 . 3 1 81 PRO 81 . C 45 PRO . middle no . 36392 1 . 3 1 82 PRO 82 . C 46 PRO . middle no . 36392 1 . 3 1 83 PRO 83 . C 47 PRO . middle no . 36392 1 . 3 1 84 VAL 84 . C 48 VAL . middle . . 36392 1 . 3 1 85 GLY 85 . C 49 GLY . middle no . 36392 1 . 3 1 86 SER 86 . C 50 SER . middle . . 36392 1 . 3 1 87 GLN 87 . C 51 GLN . middle . . 36392 1 . 3 1 88 GLU 88 . C 52 GLU . middle . . 36392 1 . 3 1 89 GLY 89 . C 53 GLY . middle no . 36392 1 . 3 1 9 PRO 9 . C -27 PRO . middle no . 36392 1 . 3 1 90 PRO 90 . C 54 PRO . middle no . 36392 1 . 3 1 91 LYS 91 . C 55 LYS . middle . . 36392 1 . 3 1 92 ASP 92 . C 56 ASP . middle . . 36392 1 . 3 1 93 PRO 93 . C 57 PRO . middle no . 36392 1 . 3 1 94 GLU 94 . C 58 GLU . middle . . 36392 1 . 3 1 95 ALA 95 . C 59 ALA . middle . . 36392 1 . 3 1 96 TRP 96 . C 60 TRP . middle . . 36392 1 . 3 1 97 SER 97 . C 61 SER . middle . . 36392 1 . 3 1 98 ARG 98 . C 62 ARG . middle . . 36392 1 . 3 1 99 PRO 99 . C 63 PRO . middle no . 36392 1 . 4 1 1 MET 1 . D -35 MET . start . . 36392 1 . 4 1 10 GLY 10 . D -26 GLY . middle no . 36392 1 . 4 1 100 GLN 100 . D 64 GLN . middle . . 36392 1 . 4 1 101 GLY 101 . D 65 GLY . middle no . 36392 1 . 4 1 102 TRP 102 . D 66 TRP . middle . . 36392 1 . 4 1 103 TYR 103 . D 67 TYR . middle . . 36392 1 . 4 1 104 ASN 104 . D 68 ASN . middle . . 36392 1 . 4 1 105 HIS 105 . D 69 HIS . middle . . 36392 1 . 4 1 106 SER 106 . D 70 SER . middle . . 36392 1 . 4 1 107 GLY 107 . D 71 GLY . middle no . 36392 1 . 4 1 108 LYS 108 . D 72 LYS . end . . 36392 1 . 4 1 11 PRO 11 . D -25 PRO . middle no . 36392 1 . 4 1 12 ARG 12 . D -24 ARG . middle . . 36392 1 . 4 1 13 GLY 13 . D -23 GLY . middle no . 36392 1 . 4 1 14 ASN 14 . D -22 ASN . middle . . 36392 1 . 4 1 15 GLN 15 . D -21 GLN . middle . . 36392 1 . 4 1 16 GLY 16 . D -20 GLY . middle no . 36392 1 . 4 1 17 ALA 17 . D -19 ALA . middle . . 36392 1 . 4 1 18 GLU 18 . D -18 GLU . middle . . 36392 1 . 4 1 19 ARG 19 . D -17 ARG . middle . . 36392 1 . 4 1 2 HIS 2 . D -34 HIS . middle . . 36392 1 . 4 1 20 GLN 20 . D -16 GLN . middle . . 36392 1 . 4 1 21 GLY 21 . D -15 GLY . middle no . 36392 1 . 4 1 22 MET 22 . D -14 MET . middle . . 36392 1 . 4 1 23 ASN 23 . D -13 ASN . middle . . 36392 1 . 4 1 24 TRP 24 . D -12 TRP . middle . . 36392 1 . 4 1 25 SER 25 . D -11 SER . middle . . 36392 1 . 4 1 26 CYS 26 . D -10 CYS . middle . . 36392 1 . 4 1 27 ARG 27 . D -9 ARG . middle . . 36392 1 . 4 1 28 THR 28 . D -8 THR . middle . . 36392 1 . 4 1 29 PRO 29 . D -7 PRO . middle no . 36392 1 . 4 1 3 HIS 3 . D -33 HIS . middle . . 36392 1 . 4 1 30 GLU 30 . D -6 GLU . middle . . 36392 1 . 4 1 31 PRO 31 . D -5 PRO . middle no . 36392 1 . 4 1 32 ASN 32 . D -4 ASN . middle . . 36392 1 . 4 1 33 PRO 33 . D -3 PRO . middle no . 36392 1 . 4 1 34 VAL 34 . D -2 VAL . middle . . 36392 1 . 4 1 35 THR 35 . D -1 THR . middle . . 36392 1 . 4 1 36 GLY 36 . D 0 GLY . middle no . 36392 1 . 4 1 37 ARG 37 . D 1 ARG . middle . . 36392 1 . 4 1 38 PRO 38 . D 2 PRO . middle no . 36392 1 . 4 1 39 LEU 39 . D 3 LEU . middle . . 36392 1 . 4 1 4 HIS 4 . D -32 HIS . middle . . 36392 1 . 4 1 40 VAL 40 . D 4 VAL . middle . . 36392 1 . 4 1 41 ASN 41 . D 5 ASN . middle . . 36392 1 . 4 1 42 ILE 42 . D 6 ILE . middle . . 36392 1 . 4 1 43 TYR 43 . D 7 TYR . middle . . 36392 1 . 4 1 44 ASN 44 . D 8 ASN . middle . . 36392 1 . 4 1 45 CYS 45 . D 9 CYS . middle . . 36392 1 . 4 1 46 SER 46 . D 10 SER . middle . . 36392 1 . 4 1 47 GLY 47 . D 11 GLY . middle no . 36392 1 . 4 1 48 VAL 48 . D 12 VAL . middle . . 36392 1 . 4 1 49 GLN 49 . D 13 GLN . middle . . 36392 1 . 4 1 5 HIS 5 . D -31 HIS . middle . . 36392 1 . 4 1 50 VAL 50 . D 14 VAL . middle . . 36392 1 . 4 1 51 GLY 51 . D 15 GLY . middle no . 36392 1 . 4 1 52 ASP 52 . D 16 ASP . middle . . 36392 1 . 4 1 53 ASN 53 . D 17 ASN . middle . . 36392 1 . 4 1 54 ASN 54 . D 18 ASN . middle . . 36392 1 . 4 1 55 TYR 55 . D 19 TYR . middle . . 36392 1 . 4 1 56 LEU 56 . D 20 LEU . middle . . 36392 1 . 4 1 57 THR 57 . D 21 THR . middle . . 36392 1 . 4 1 58 MET 58 . D 22 MET . middle . . 36392 1 . 4 1 59 GLN 59 . D 23 GLN . middle . . 36392 1 . 4 1 6 HIS 6 . D -30 HIS . middle . . 36392 1 . 4 1 60 GLN 60 . D 24 GLN . middle . . 36392 1 . 4 1 61 THR 61 . D 25 THR . middle . . 36392 1 . 4 1 62 THR 62 . D 26 THR . middle . . 36392 1 . 4 1 63 ALA 63 . D 27 ALA . middle . . 36392 1 . 4 1 64 LEU 64 . D 28 LEU . middle . . 36392 1 . 4 1 65 PRO 65 . D 29 PRO . middle no . 36392 1 . 4 1 66 THR 66 . D 30 THR . middle . . 36392 1 . 4 1 67 TRP 67 . D 31 TRP . middle . . 36392 1 . 4 1 68 GLY 68 . D 32 GLY . middle no . 36392 1 . 4 1 69 LEU 69 . D 33 LEU . middle . . 36392 1 . 4 1 7 HIS 7 . D -29 HIS . middle . . 36392 1 . 4 1 70 ALA 70 . D 34 ALA . middle . . 36392 1 . 4 1 71 PRO 71 . D 35 PRO . middle no . 36392 1 . 4 1 72 SER 72 . D 36 SER . middle . . 36392 1 . 4 1 73 GLY 73 . D 37 GLY . middle no . 36392 1 . 4 1 74 LYS 74 . D 38 LYS . middle . . 36392 1 . 4 1 75 GLY 75 . D 39 GLY . middle no . 36392 1 . 4 1 76 ARG 76 . D 40 ARG . middle . . 36392 1 . 4 1 77 GLY 77 . D 41 GLY . middle no . 36392 1 . 4 1 78 LEU 78 . D 42 LEU . middle . . 36392 1 . 4 1 79 GLN 79 . D 43 GLN . middle . . 36392 1 . 4 1 8 SER 8 . D -28 SER . middle . . 36392 1 . 4 1 80 HIS 80 . D 44 HIS . middle . . 36392 1 . 4 1 81 PRO 81 . D 45 PRO . middle no . 36392 1 . 4 1 82 PRO 82 . D 46 PRO . middle no . 36392 1 . 4 1 83 PRO 83 . D 47 PRO . middle no . 36392 1 . 4 1 84 VAL 84 . D 48 VAL . middle . . 36392 1 . 4 1 85 GLY 85 . D 49 GLY . middle no . 36392 1 . 4 1 86 SER 86 . D 50 SER . middle . . 36392 1 . 4 1 87 GLN 87 . D 51 GLN . middle . . 36392 1 . 4 1 88 GLU 88 . D 52 GLU . middle . . 36392 1 . 4 1 89 GLY 89 . D 53 GLY . middle no . 36392 1 . 4 1 9 PRO 9 . D -27 PRO . middle no . 36392 1 . 4 1 90 PRO 90 . D 54 PRO . middle no . 36392 1 . 4 1 91 LYS 91 . D 55 LYS . middle . . 36392 1 . 4 1 92 ASP 92 . D 56 ASP . middle . . 36392 1 . 4 1 93 PRO 93 . D 57 PRO . middle no . 36392 1 . 4 1 94 GLU 94 . D 58 GLU . middle . . 36392 1 . 4 1 95 ALA 95 . D 59 ALA . middle . . 36392 1 . 4 1 96 TRP 96 . D 60 TRP . middle . . 36392 1 . 4 1 97 SER 97 . D 61 SER . middle . . 36392 1 . 4 1 98 ARG 98 . D 62 ARG . middle . . 36392 1 . 4 1 99 PRO 99 . D 63 PRO . middle no . 36392 1 . 5 1 1 MET 1 . E -35 MET . start . . 36392 1 . 5 1 10 GLY 10 . E -26 GLY . middle no . 36392 1 . 5 1 100 GLN 100 . E 64 GLN . middle . . 36392 1 . 5 1 101 GLY 101 . E 65 GLY . middle no . 36392 1 . 5 1 102 TRP 102 . E 66 TRP . middle . . 36392 1 . 5 1 103 TYR 103 . E 67 TYR . middle . . 36392 1 . 5 1 104 ASN 104 . E 68 ASN . middle . . 36392 1 . 5 1 105 HIS 105 . E 69 HIS . middle . . 36392 1 . 5 1 106 SER 106 . E 70 SER . middle . . 36392 1 . 5 1 107 GLY 107 . E 71 GLY . middle no . 36392 1 . 5 1 108 LYS 108 . E 72 LYS . end . . 36392 1 . 5 1 11 PRO 11 . E -25 PRO . middle no . 36392 1 . 5 1 12 ARG 12 . E -24 ARG . middle . . 36392 1 . 5 1 13 GLY 13 . E -23 GLY . middle no . 36392 1 . 5 1 14 ASN 14 . E -22 ASN . middle . . 36392 1 . 5 1 15 GLN 15 . E -21 GLN . middle . . 36392 1 . 5 1 16 GLY 16 . E -20 GLY . middle no . 36392 1 . 5 1 17 ALA 17 . E -19 ALA . middle . . 36392 1 . 5 1 18 GLU 18 . E -18 GLU . middle . . 36392 1 . 5 1 19 ARG 19 . E -17 ARG . middle . . 36392 1 . 5 1 2 HIS 2 . E -34 HIS . middle . . 36392 1 . 5 1 20 GLN 20 . E -16 GLN . middle . . 36392 1 . 5 1 21 GLY 21 . E -15 GLY . middle no . 36392 1 . 5 1 22 MET 22 . E -14 MET . middle . . 36392 1 . 5 1 23 ASN 23 . E -13 ASN . middle . . 36392 1 . 5 1 24 TRP 24 . E -12 TRP . middle . . 36392 1 . 5 1 25 SER 25 . E -11 SER . middle . . 36392 1 . 5 1 26 CYS 26 . E -10 CYS . middle . . 36392 1 . 5 1 27 ARG 27 . E -9 ARG . middle . . 36392 1 . 5 1 28 THR 28 . E -8 THR . middle . . 36392 1 . 5 1 29 PRO 29 . E -7 PRO . middle no . 36392 1 . 5 1 3 HIS 3 . E -33 HIS . middle . . 36392 1 . 5 1 30 GLU 30 . E -6 GLU . middle . . 36392 1 . 5 1 31 PRO 31 . E -5 PRO . middle no . 36392 1 . 5 1 32 ASN 32 . E -4 ASN . middle . . 36392 1 . 5 1 33 PRO 33 . E -3 PRO . middle no . 36392 1 . 5 1 34 VAL 34 . E -2 VAL . middle . . 36392 1 . 5 1 35 THR 35 . E -1 THR . middle . . 36392 1 . 5 1 36 GLY 36 . E 0 GLY . middle no . 36392 1 . 5 1 37 ARG 37 . E 1 ARG . middle . . 36392 1 . 5 1 38 PRO 38 . E 2 PRO . middle no . 36392 1 . 5 1 39 LEU 39 . E 3 LEU . middle . . 36392 1 . 5 1 4 HIS 4 . E -32 HIS . middle . . 36392 1 . 5 1 40 VAL 40 . E 4 VAL . middle . . 36392 1 . 5 1 41 ASN 41 . E 5 ASN . middle . . 36392 1 . 5 1 42 ILE 42 . E 6 ILE . middle . . 36392 1 . 5 1 43 TYR 43 . E 7 TYR . middle . . 36392 1 . 5 1 44 ASN 44 . E 8 ASN . middle . . 36392 1 . 5 1 45 CYS 45 . E 9 CYS . middle . . 36392 1 . 5 1 46 SER 46 . E 10 SER . middle . . 36392 1 . 5 1 47 GLY 47 . E 11 GLY . middle no . 36392 1 . 5 1 48 VAL 48 . E 12 VAL . middle . . 36392 1 . 5 1 49 GLN 49 . E 13 GLN . middle . . 36392 1 . 5 1 5 HIS 5 . E -31 HIS . middle . . 36392 1 . 5 1 50 VAL 50 . E 14 VAL . middle . . 36392 1 . 5 1 51 GLY 51 . E 15 GLY . middle no . 36392 1 . 5 1 52 ASP 52 . E 16 ASP . middle . . 36392 1 . 5 1 53 ASN 53 . E 17 ASN . middle . . 36392 1 . 5 1 54 ASN 54 . E 18 ASN . middle . . 36392 1 . 5 1 55 TYR 55 . E 19 TYR . middle . . 36392 1 . 5 1 56 LEU 56 . E 20 LEU . middle . . 36392 1 . 5 1 57 THR 57 . E 21 THR . middle . . 36392 1 . 5 1 58 MET 58 . E 22 MET . middle . . 36392 1 . 5 1 59 GLN 59 . E 23 GLN . middle . . 36392 1 . 5 1 6 HIS 6 . E -30 HIS . middle . . 36392 1 . 5 1 60 GLN 60 . E 24 GLN . middle . . 36392 1 . 5 1 61 THR 61 . E 25 THR . middle . . 36392 1 . 5 1 62 THR 62 . E 26 THR . middle . . 36392 1 . 5 1 63 ALA 63 . E 27 ALA . middle . . 36392 1 . 5 1 64 LEU 64 . E 28 LEU . middle . . 36392 1 . 5 1 65 PRO 65 . E 29 PRO . middle no . 36392 1 . 5 1 66 THR 66 . E 30 THR . middle . . 36392 1 . 5 1 67 TRP 67 . E 31 TRP . middle . . 36392 1 . 5 1 68 GLY 68 . E 32 GLY . middle no . 36392 1 . 5 1 69 LEU 69 . E 33 LEU . middle . . 36392 1 . 5 1 7 HIS 7 . E -29 HIS . middle . . 36392 1 . 5 1 70 ALA 70 . E 34 ALA . middle . . 36392 1 . 5 1 71 PRO 71 . E 35 PRO . middle no . 36392 1 . 5 1 72 SER 72 . E 36 SER . middle . . 36392 1 . 5 1 73 GLY 73 . E 37 GLY . middle no . 36392 1 . 5 1 74 LYS 74 . E 38 LYS . middle . . 36392 1 . 5 1 75 GLY 75 . E 39 GLY . middle no . 36392 1 . 5 1 76 ARG 76 . E 40 ARG . middle . . 36392 1 . 5 1 77 GLY 77 . E 41 GLY . middle no . 36392 1 . 5 1 78 LEU 78 . E 42 LEU . middle . . 36392 1 . 5 1 79 GLN 79 . E 43 GLN . middle . . 36392 1 . 5 1 8 SER 8 . E -28 SER . middle . . 36392 1 . 5 1 80 HIS 80 . E 44 HIS . middle . . 36392 1 . 5 1 81 PRO 81 . E 45 PRO . middle no . 36392 1 . 5 1 82 PRO 82 . E 46 PRO . middle no . 36392 1 . 5 1 83 PRO 83 . E 47 PRO . middle no . 36392 1 . 5 1 84 VAL 84 . E 48 VAL . middle . . 36392 1 . 5 1 85 GLY 85 . E 49 GLY . middle no . 36392 1 . 5 1 86 SER 86 . E 50 SER . middle . . 36392 1 . 5 1 87 GLN 87 . E 51 GLN . middle . . 36392 1 . 5 1 88 GLU 88 . E 52 GLU . middle . . 36392 1 . 5 1 89 GLY 89 . E 53 GLY . middle no . 36392 1 . 5 1 9 PRO 9 . E -27 PRO . middle no . 36392 1 . 5 1 90 PRO 90 . E 54 PRO . middle no . 36392 1 . 5 1 91 LYS 91 . E 55 LYS . middle . . 36392 1 . 5 1 92 ASP 92 . E 56 ASP . middle . . 36392 1 . 5 1 93 PRO 93 . E 57 PRO . middle no . 36392 1 . 5 1 94 GLU 94 . E 58 GLU . middle . . 36392 1 . 5 1 95 ALA 95 . E 59 ALA . middle . . 36392 1 . 5 1 96 TRP 96 . E 60 TRP . middle . . 36392 1 . 5 1 97 SER 97 . E 61 SER . middle . . 36392 1 . 5 1 98 ARG 98 . E 62 ARG . middle . . 36392 1 . 5 1 99 PRO 99 . E 63 PRO . middle no . 36392 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36392 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Receptor-interacting serine/threonine-protein kinase 3' _Entity.Type polymer _Entity.Polymer_common_type protein _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B,C,D,E _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MHHHHHHSPGPRGNQGAERQ GMNWSCRTPEPNPVTGRPLV NIYNCSGVQVGDNNYLTMQQ TTALPTWGLAPSGKGRGLQH PPPVGSQEGPKDPEAWSRPQ GWYNHSGK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 540 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 2.7.11.1 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11863.072 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'RIP-like protein kinase 3,Receptor-interacting protein 3,RIP-3' common 36392 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 -35 MET . 36392 1 2 -34 HIS . 36392 1 3 -33 HIS . 36392 1 4 -32 HIS . 36392 1 5 -31 HIS . 36392 1 6 -30 HIS . 36392 1 7 -29 HIS . 36392 1 8 -28 SER . 36392 1 9 -27 PRO . 36392 1 10 -26 GLY . 36392 1 11 -25 PRO . 36392 1 12 -24 ARG . 36392 1 13 -23 GLY . 36392 1 14 -22 ASN . 36392 1 15 -21 GLN . 36392 1 16 -20 GLY . 36392 1 17 -19 ALA . 36392 1 18 -18 GLU . 36392 1 19 -17 ARG . 36392 1 20 -16 GLN . 36392 1 21 -15 GLY . 36392 1 22 -14 MET . 36392 1 23 -13 ASN . 36392 1 24 -12 TRP . 36392 1 25 -11 SER . 36392 1 26 -10 CYS . 36392 1 27 -9 ARG . 36392 1 28 -8 THR . 36392 1 29 -7 PRO . 36392 1 30 -6 GLU . 36392 1 31 -5 PRO . 36392 1 32 -4 ASN . 36392 1 33 -3 PRO . 36392 1 34 -2 VAL . 36392 1 35 -1 THR . 36392 1 36 0 GLY . 36392 1 37 1 ARG . 36392 1 38 2 PRO . 36392 1 39 3 LEU . 36392 1 40 4 VAL . 36392 1 41 5 ASN . 36392 1 42 6 ILE . 36392 1 43 7 TYR . 36392 1 44 8 ASN . 36392 1 45 9 CYS . 36392 1 46 10 SER . 36392 1 47 11 GLY . 36392 1 48 12 VAL . 36392 1 49 13 GLN . 36392 1 50 14 VAL . 36392 1 51 15 GLY . 36392 1 52 16 ASP . 36392 1 53 17 ASN . 36392 1 54 18 ASN . 36392 1 55 19 TYR . 36392 1 56 20 LEU . 36392 1 57 21 THR . 36392 1 58 22 MET . 36392 1 59 23 GLN . 36392 1 60 24 GLN . 36392 1 61 25 THR . 36392 1 62 26 THR . 36392 1 63 27 ALA . 36392 1 64 28 LEU . 36392 1 65 29 PRO . 36392 1 66 30 THR . 36392 1 67 31 TRP . 36392 1 68 32 GLY . 36392 1 69 33 LEU . 36392 1 70 34 ALA . 36392 1 71 35 PRO . 36392 1 72 36 SER . 36392 1 73 37 GLY . 36392 1 74 38 LYS . 36392 1 75 39 GLY . 36392 1 76 40 ARG . 36392 1 77 41 GLY . 36392 1 78 42 LEU . 36392 1 79 43 GLN . 36392 1 80 44 HIS . 36392 1 81 45 PRO . 36392 1 82 46 PRO . 36392 1 83 47 PRO . 36392 1 84 48 VAL . 36392 1 85 49 GLY . 36392 1 86 50 SER . 36392 1 87 51 GLN . 36392 1 88 52 GLU . 36392 1 89 53 GLY . 36392 1 90 54 PRO . 36392 1 91 55 LYS . 36392 1 92 56 ASP . 36392 1 93 57 PRO . 36392 1 94 58 GLU . 36392 1 95 59 ALA . 36392 1 96 60 TRP . 36392 1 97 61 SER . 36392 1 98 62 ARG . 36392 1 99 63 PRO . 36392 1 100 64 GLN . 36392 1 101 65 GLY . 36392 1 102 66 TRP . 36392 1 103 67 TYR . 36392 1 104 68 ASN . 36392 1 105 69 HIS . 36392 1 106 70 SER . 36392 1 107 71 GLY . 36392 1 108 72 LYS . 36392 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 36392 1 . HIS 2 2 36392 1 . HIS 3 3 36392 1 . HIS 4 4 36392 1 . HIS 5 5 36392 1 . HIS 6 6 36392 1 . HIS 7 7 36392 1 . SER 8 8 36392 1 . PRO 9 9 36392 1 . GLY 10 10 36392 1 . PRO 11 11 36392 1 . ARG 12 12 36392 1 . GLY 13 13 36392 1 . ASN 14 14 36392 1 . GLN 15 15 36392 1 . GLY 16 16 36392 1 . ALA 17 17 36392 1 . GLU 18 18 36392 1 . ARG 19 19 36392 1 . GLN 20 20 36392 1 . GLY 21 21 36392 1 . MET 22 22 36392 1 . ASN 23 23 36392 1 . TRP 24 24 36392 1 . SER 25 25 36392 1 . CYS 26 26 36392 1 . ARG 27 27 36392 1 . THR 28 28 36392 1 . PRO 29 29 36392 1 . GLU 30 30 36392 1 . PRO 31 31 36392 1 . ASN 32 32 36392 1 . PRO 33 33 36392 1 . VAL 34 34 36392 1 . THR 35 35 36392 1 . GLY 36 36 36392 1 . ARG 37 37 36392 1 . PRO 38 38 36392 1 . LEU 39 39 36392 1 . VAL 40 40 36392 1 . ASN 41 41 36392 1 . ILE 42 42 36392 1 . TYR 43 43 36392 1 . ASN 44 44 36392 1 . CYS 45 45 36392 1 . SER 46 46 36392 1 . GLY 47 47 36392 1 . VAL 48 48 36392 1 . GLN 49 49 36392 1 . VAL 50 50 36392 1 . GLY 51 51 36392 1 . ASP 52 52 36392 1 . ASN 53 53 36392 1 . ASN 54 54 36392 1 . TYR 55 55 36392 1 . LEU 56 56 36392 1 . THR 57 57 36392 1 . MET 58 58 36392 1 . GLN 59 59 36392 1 . GLN 60 60 36392 1 . THR 61 61 36392 1 . THR 62 62 36392 1 . ALA 63 63 36392 1 . LEU 64 64 36392 1 . PRO 65 65 36392 1 . THR 66 66 36392 1 . TRP 67 67 36392 1 . GLY 68 68 36392 1 . LEU 69 69 36392 1 . ALA 70 70 36392 1 . PRO 71 71 36392 1 . SER 72 72 36392 1 . GLY 73 73 36392 1 . LYS 74 74 36392 1 . GLY 75 75 36392 1 . ARG 76 76 36392 1 . GLY 77 77 36392 1 . LEU 78 78 36392 1 . GLN 79 79 36392 1 . HIS 80 80 36392 1 . PRO 81 81 36392 1 . PRO 82 82 36392 1 . PRO 83 83 36392 1 . VAL 84 84 36392 1 . GLY 85 85 36392 1 . SER 86 86 36392 1 . GLN 87 87 36392 1 . GLU 88 88 36392 1 . GLY 89 89 36392 1 . PRO 90 90 36392 1 . LYS 91 91 36392 1 . ASP 92 92 36392 1 . PRO 93 93 36392 1 . GLU 94 94 36392 1 . ALA 95 95 36392 1 . TRP 96 96 36392 1 . SER 97 97 36392 1 . ARG 98 98 36392 1 . PRO 99 99 36392 1 . GLN 100 100 36392 1 . GLY 101 101 36392 1 . TRP 102 102 36392 1 . TYR 103 103 36392 1 . ASN 104 104 36392 1 . HIS 105 105 36392 1 . SER 106 106 36392 1 . GLY 107 107 36392 1 . LYS 108 108 36392 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 36392 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' human . . . Metazoa Homo sapiens . . . . . . . . . . . 'RIPK3, RIP3' . 36392 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 36392 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli BL21(DE3)' . . 469008 Escherichia coli BL21(DE3) Rosetta . . . . . . . . 36392 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 36392 _Sample.ID 1 _Sample.Name 'uniformly labeled human RIPK3 fibrils' _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '5 mg/mL [U-100% 13C; U-100% 15N] human RIPK3 fibrils, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human RIPK3 fibrils' '[U-100% 13C; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 5 . . mg/mL 0.1 . . . 36392 1 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36392 1 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36392 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 36392 _Sample.ID 2 _Sample.Name '2-13C glycerol, 15N labeled human RIPK3 fibrils' _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '5 mg/mL [U-100% 2-13C Glycerol; U-100% 15N] human RIPK3 fibrils, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human RIPK3 fibrils' '[U-100% 2-13C Glycerol; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 5 . . mg/mL 0.1 . . . 36392 2 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36392 2 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36392 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 36392 _Sample.ID 3 _Sample.Name '1, 3-13C glycerol, 15N labeled human RIPK3 fibrils' _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '5 mg/mL [U-100% 1, 3-13C Glycerol; U-100% 15N] human RIPK3 fibrils, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human RIPK3 fibrils' '[U-100% 1, 3-13C Glycerol; U-100% 15N]' 1 $assembly 1 $entity_1 . protein 5 . . mg/mL 0.5 . . . 36392 3 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36392 3 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36392 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 36392 _Sample.ID 4 _Sample.Name '[U-50% 13C; natural abundance N][natural abandance 13C; U-50% 15N] mixed-labeled human RIPK3 fibrils' _Sample.Type 'gel solid' _Sample.Sub_type . _Sample.Details '5 mg/mL [U-50% 13C; natural abundance N][natural abandance 13C; U-50% 15N] human RIPK3 fibrils, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'human RIPK3 fibrils' 'natural abundance' 1 $assembly 1 $entity_1 . protein 5 . . mg/mL 0.5 . . . 36392 4 2 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 36392 4 3 D2O [U-2H] . . . . . solvent 5 . . % . . . . 36392 4 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 36392 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details H2O loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 0.5 mM 36392 1 pH 7.5 0.05 pH 36392 1 pressure 1 0.01 atm 36392 1 temperature 298 0.5 K 36392 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36392 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger A. T. et.al.' . . 36392 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36392 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36392 _Software.ID 2 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 36392 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36392 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36392 _Software.ID 3 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36392 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36392 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36392 _Software.ID 4 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 36392 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36392 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36392 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details '3.2 mm MAS E-free H/C/N' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 36392 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'solid state NMR probe' _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model 'Direct Drive' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36392 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker 'AVANCE NEO' . 700 . . . 36392 1 2 NMR_spectrometer_2 Agilent 'Direct Drive' . 700 . . . 36392 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36392 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D DARR 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 2 '2D NcaCX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 3 '2D NcoCX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 4 '3D NCACX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 5 '3D NCOCX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 6 '2D DARR 50ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 7 '2D DARR 200ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 8 '2D DARR 500ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 9 '2D DARR 50ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 10 '2D DARR 200ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 11 '2D DARR 500ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 12 '2D DARR 50ms mixing' . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 13 '2D DARR 200ms mixing' . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 14 '2D DARR 500ms mixing' . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 15 '2D DARR 200ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 16 '2D DARR 500ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 17 'zTEDOR 6.4ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 18 '2D RFDR 10.7ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 19 'zTEDOR 8.5ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 20 '2D INEPT-TOBSY' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 21 'zTEDOR 6.4ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 22 'zTEDOR 8.5ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 23 'zTEDOR 6.4ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 24 'zTEDOR 8.5ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 25 'zTEDOR 6.4ms mixing' . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 26 'zTEDOR 8.5ms mixing' . . . . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 27 '2D NHHC' . . . . . . . . . . . . . 4 $sample_4 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 28 '2D DARR 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 29 '2D DARR 200ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 30 '2D DARR 500ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 31 '2D NcaCX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 32 '2D NcoCX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 33 '3D NCACX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 34 '3D NCOCX 50ms mixing' . . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 36392 1 35 '2D NcaCX 50ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 36 '2D NcoCX 50ms mixing' . . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 37 '2D NcaCX 50ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 38 '2D NcoCX 50ms mixing' . . . . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36392 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_DSS _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode DSS _Chem_shift_reference.Entry_ID 36392 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 adamantane 'methyl carbons' . . . . ppm 40.48 external indirect 0.251449530 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel temperature 0.2 36392 1 N 15 adamantane 'methyl carbons' . . . . ppm 40.48 external indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel temperature 0.2 36392 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36392 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $DSS _Assigned_chem_shift_list.Chem_shift_1H_err 0 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _Assigned_chem_shift_list.Chem_shift_31P_err 0 _Assigned_chem_shift_list.Chem_shift_2H_err 0 _Assigned_chem_shift_list.Chem_shift_19F_err 0 _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 DARR 50ms mixing' 1 $sample_1 isotropic 36392 1 2 '2D NcaCX 50ms mixing' 1 $sample_1 isotropic 36392 1 3 '2D NcoCX 50ms mixing' 1 $sample_1 isotropic 36392 1 4 '3D NCACX 50ms mixing' 1 $sample_1 isotropic 36392 1 5 '3D NCOCX 50ms mixing' 1 $sample_1 isotropic 36392 1 6 '2D DARR 50ms mixing' 2 $sample_2 isotropic 36392 1 7 '2D DARR 200ms mixing' 2 $sample_2 isotropic 36392 1 8 '2D DARR 500ms mixing' 2 $sample_2 isotropic 36392 1 9 '2D DARR 50ms mixing' 3 $sample_3 isotropic 36392 1 10 '2D DARR 200ms mixing' 3 $sample_3 isotropic 36392 1 11 '2D DARR 500ms mixing' 3 $sample_3 isotropic 36392 1 12 '2D DARR 50ms mixing' 4 $sample_4 isotropic 36392 1 13 '2D DARR 200ms mixing' 4 $sample_4 isotropic 36392 1 14 '2D DARR 500ms mixing' 4 $sample_4 isotropic 36392 1 15 '2D DARR 200ms mixing' 1 $sample_1 isotropic 36392 1 16 '2D DARR 500ms mixing' 1 $sample_1 isotropic 36392 1 17 'zTEDOR 6.4ms mixing' 1 $sample_1 isotropic 36392 1 18 '2D RFDR 10.7ms mixing' 1 $sample_1 isotropic 36392 1 19 'zTEDOR 8.5ms mixing' 1 $sample_1 isotropic 36392 1 20 '2D INEPT-TOBSY' 1 $sample_1 isotropic 36392 1 21 'zTEDOR 6.4ms mixing' 2 $sample_2 isotropic 36392 1 22 'zTEDOR 8.5ms mixing' 2 $sample_2 isotropic 36392 1 23 'zTEDOR 8.5ms mixing' 3 $sample_3 isotropic 36392 1 24 'zTEDOR 8.5ms mixing' 4 $sample_4 isotropic 36392 1 25 '2D NHHC' 4 $sample_4 anisotropic 36392 1 26 '2D DARR 50ms mixing' 1 $sample_1 isotropic 36392 1 27 '2D DARR 200ms mixing' 1 $sample_1 isotropic 36392 1 28 '2D DARR 500ms mixing' 1 $sample_1 isotropic 36392 1 29 '2D NcaCX 50ms mixing' 1 $sample_1 isotropic 36392 1 30 '2D NcoCX 50ms mixing' 1 $sample_1 isotropic 36392 1 31 '3D NCACX 50ms mixing' 1 $sample_1 isotropic 36392 1 32 '3D NCOCX 50ms mixing' 1 $sample_1 isotropic 36392 1 33 '2D NcaCX 50ms mixing' 2 $sample_2 isotropic 36392 1 34 '2D NcoCX 50ms mixing' 2 $sample_2 isotropic 36392 1 35 '2D NcaCX 50ms mixing' 3 $sample_3 isotropic 36392 1 36 '2D NcoCX 50ms mixing' 3 $sample_3 isotropic 36392 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 37 37 ARG CB C 13 30.8 0.2 . 1 . . . . A 1 ARG CB . 36392 1 2 . 1 . 1 37 37 ARG CG C 13 27.1 0.2 . 1 . . . . A 1 ARG CG . 36392 1 3 . 1 . 1 37 37 ARG CD C 13 43.3 0.2 . 1 . . . . A 1 ARG CD . 36392 1 4 . 1 . 1 37 37 ARG CZ C 13 159.5 0.2 . 1 . . . . A 1 ARG CZ . 36392 1 5 . 1 . 1 38 38 PRO CA C 13 62.7 0.2 . 1 . . . . A 2 PRO CA . 36392 1 6 . 1 . 1 38 38 PRO CB C 13 32.1 0.2 . 1 . . . . A 2 PRO CB . 36392 1 7 . 1 . 1 38 38 PRO CG C 13 27.4 0.2 . 1 . . . . A 2 PRO CG . 36392 1 8 . 1 . 1 38 38 PRO CD C 13 50.4 0.2 . 1 . . . . A 2 PRO CD . 36392 1 9 . 1 . 1 39 39 LEU CG C 13 26.5 0.2 . 1 . . . . A 3 LEU CG . 36392 1 10 . 1 . 1 39 39 LEU CD1 C 13 23.7 0.2 . . . . . . A 3 LEU CD1 . 36392 1 11 . 1 . 1 40 40 VAL C C 13 173.9 0.2 . 1 . . . . A 4 VAL C . 36392 1 12 . 1 . 1 40 40 VAL CA C 13 60.7 0.2 . 1 . . . . A 4 VAL CA . 36392 1 13 . 1 . 1 40 40 VAL CB C 13 34.9 0.2 . 1 . . . . A 4 VAL CB . 36392 1 14 . 1 . 1 40 40 VAL CG1 C 13 21.2 0.2 . . . . . . A 4 VAL CG1 . 36392 1 15 . 1 . 1 41 41 ASN C C 13 173.6 0.2 . 1 . . . . A 5 ASN C . 36392 1 16 . 1 . 1 41 41 ASN CA C 13 52.2 0.2 . 1 . . . . A 5 ASN CA . 36392 1 17 . 1 . 1 41 41 ASN CB C 13 42.7 0.2 . 1 . . . . A 5 ASN CB . 36392 1 18 . 1 . 1 41 41 ASN CG C 13 176.3 0.2 . 1 . . . . A 5 ASN CG . 36392 1 19 . 1 . 1 41 41 ASN N N 15 124.4 0.2 . 1 . . . . A 5 ASN N . 36392 1 20 . 1 . 1 42 42 ILE C C 13 173.8 0.2 . 1 . . . . A 6 ILE C . 36392 1 21 . 1 . 1 42 42 ILE CA C 13 60.9 0.2 . 1 . . . . A 6 ILE CA . 36392 1 22 . 1 . 1 42 42 ILE CB C 13 40.3 0.2 . 1 . . . . A 6 ILE CB . 36392 1 23 . 1 . 1 42 42 ILE CG1 C 13 27.7 0.2 . 1 . . . . A 6 ILE CG1 . 36392 1 24 . 1 . 1 42 42 ILE CG2 C 13 20.5 0.2 . 1 . . . . A 6 ILE CG2 . 36392 1 25 . 1 . 1 42 42 ILE CD1 C 13 14.4 0.2 . 1 . . . . A 6 ILE CD1 . 36392 1 26 . 1 . 1 42 42 ILE N N 15 122.4 0.2 . 1 . . . . A 6 ILE N . 36392 1 27 . 1 . 1 43 43 TYR CA C 13 56.2 0.2 . 1 . . . . A 7 TYR CA . 36392 1 28 . 1 . 1 43 43 TYR N N 15 123.6 0.2 . 1 . . . . A 7 TYR N . 36392 1 29 . 1 . 1 44 44 ASN C C 13 172.1 0.2 . 1 . . . . A 8 ASN C . 36392 1 30 . 1 . 1 44 44 ASN CA C 13 53.6 0.2 . 1 . . . . A 8 ASN CA . 36392 1 31 . 1 . 1 44 44 ASN CB C 13 41.5 0.2 . 1 . . . . A 8 ASN CB . 36392 1 32 . 1 . 1 44 44 ASN CG C 13 179.8 0.2 . 1 . . . . A 8 ASN CG . 36392 1 33 . 1 . 1 44 44 ASN N N 15 121.6 0.2 . 1 . . . . A 8 ASN N . 36392 1 34 . 1 . 1 45 45 CYS C C 13 174.3 0.2 . 1 . . . . A 9 CYS C . 36392 1 35 . 1 . 1 45 45 CYS CA C 13 58.2 0.2 . 1 . . . . A 9 CYS CA . 36392 1 36 . 1 . 1 45 45 CYS CB C 13 32.0 0.2 . 1 . . . . A 9 CYS CB . 36392 1 37 . 1 . 1 45 45 CYS N N 15 112.9 0.2 . 1 . . . . A 9 CYS N . 36392 1 38 . 1 . 1 46 46 SER C C 13 173.2 0.2 . 1 . . . . A 10 SER C . 36392 1 39 . 1 . 1 46 46 SER CA C 13 57.6 0.2 . 1 . . . . A 10 SER CA . 36392 1 40 . 1 . 1 46 46 SER CB C 13 65.6 0.2 . 1 . . . . A 10 SER CB . 36392 1 41 . 1 . 1 46 46 SER N N 15 116.7 0.2 . 1 . . . . A 10 SER N . 36392 1 42 . 1 . 1 47 47 GLY C C 13 170.3 0.2 . 1 . . . . A 11 GLY C . 36392 1 43 . 1 . 1 47 47 GLY CA C 13 48.4 0.2 . 1 . . . . A 11 GLY CA . 36392 1 44 . 1 . 1 47 47 GLY N N 15 115.2 0.2 . 1 . . . . A 11 GLY N . 36392 1 45 . 1 . 1 48 48 VAL C C 13 174.2 0.2 . 1 . . . . A 12 VAL C . 36392 1 46 . 1 . 1 48 48 VAL CA C 13 60.0 0.2 . 1 . . . . A 12 VAL CA . 36392 1 47 . 1 . 1 48 48 VAL CB C 13 36.2 0.2 . 1 . . . . A 12 VAL CB . 36392 1 48 . 1 . 1 48 48 VAL CG1 C 13 21.8 0.2 . . . . . . A 12 VAL CG1 . 36392 1 49 . 1 . 1 48 48 VAL CG2 C 13 21.3 0.2 . . . . . . A 12 VAL CG2 . 36392 1 50 . 1 . 1 48 48 VAL N N 15 123.2 0.2 . 1 . . . . A 12 VAL N . 36392 1 51 . 1 . 1 49 49 GLN C C 13 175.1 0.2 . 1 . . . . A 13 GLN C . 36392 1 52 . 1 . 1 49 49 GLN CA C 13 54.6 0.2 . 1 . . . . A 13 GLN CA . 36392 1 53 . 1 . 1 49 49 GLN CB C 13 33.4 0.2 . 1 . . . . A 13 GLN CB . 36392 1 54 . 1 . 1 49 49 GLN CG C 13 34.1 0.2 . 1 . . . . A 13 GLN CG . 36392 1 55 . 1 . 1 49 49 GLN CD C 13 179.4 0.2 . 1 . . . . A 13 GLN CD . 36392 1 56 . 1 . 1 49 49 GLN N N 15 123.3 0.2 . 1 . . . . A 13 GLN N . 36392 1 57 . 1 . 1 49 49 GLN NE2 N 15 110.6 0.2 . 1 . . . . A 13 GLN NE2 . 36392 1 58 . 1 . 1 50 50 VAL C C 13 174.4 0.2 . 1 . . . . A 14 VAL C . 36392 1 59 . 1 . 1 50 50 VAL CA C 13 60.8 0.2 . 1 . . . . A 14 VAL CA . 36392 1 60 . 1 . 1 50 50 VAL CB C 13 33.6 0.2 . 1 . . . . A 14 VAL CB . 36392 1 61 . 1 . 1 50 50 VAL CG1 C 13 21.1 0.2 . . . . . . A 14 VAL CG1 . 36392 1 62 . 1 . 1 50 50 VAL N N 15 123.1 0.2 . 1 . . . . A 14 VAL N . 36392 1 63 . 1 . 1 51 51 GLY C C 13 170.3 0.2 . 1 . . . . A 15 GLY C . 36392 1 64 . 1 . 1 51 51 GLY CA C 13 44.5 0.2 . 1 . . . . A 15 GLY CA . 36392 1 65 . 1 . 1 51 51 GLY N N 15 115.9 0.2 . 1 . . . . A 15 GLY N . 36392 1 66 . 1 . 1 52 52 ASP C C 13 175.5 0.2 . 1 . . . . A 16 ASP C . 36392 1 67 . 1 . 1 52 52 ASP CA C 13 52.4 0.2 . 1 . . . . A 16 ASP CA . 36392 1 68 . 1 . 1 52 52 ASP CB C 13 44.4 0.2 . 1 . . . . A 16 ASP CB . 36392 1 69 . 1 . 1 52 52 ASP CG C 13 181.0 0.2 . 1 . . . . A 16 ASP CG . 36392 1 70 . 1 . 1 52 52 ASP N N 15 117.9 0.2 . 1 . . . . A 16 ASP N . 36392 1 71 . 1 . 1 53 53 ASN C C 13 174.0 0.2 . 1 . . . . A 17 ASN C . 36392 1 72 . 1 . 1 53 53 ASN CA C 13 52.0 0.2 . 1 . . . . A 17 ASN CA . 36392 1 73 . 1 . 1 53 53 ASN CB C 13 36.3 0.2 . 1 . . . . A 17 ASN CB . 36392 1 74 . 1 . 1 53 53 ASN CG C 13 177.9 0.2 . 1 . . . . A 17 ASN CG . 36392 1 75 . 1 . 1 53 53 ASN N N 15 112.7 0.2 . 1 . . . . A 17 ASN N . 36392 1 76 . 1 . 1 53 53 ASN ND2 N 15 111.5 0.2 . 1 . . . . A 17 ASN ND2 . 36392 1 77 . 1 . 1 54 54 ASN C C 13 173.8 0.2 . 1 . . . . A 18 ASN C . 36392 1 78 . 1 . 1 54 54 ASN CA C 13 53.4 0.2 . 1 . . . . A 18 ASN CA . 36392 1 79 . 1 . 1 54 54 ASN CB C 13 40.3 0.2 . 1 . . . . A 18 ASN CB . 36392 1 80 . 1 . 1 54 54 ASN CG C 13 176.5 0.2 . 1 . . . . A 18 ASN CG . 36392 1 81 . 1 . 1 54 54 ASN N N 15 115.1 0.2 . 1 . . . . A 18 ASN N . 36392 1 82 . 1 . 1 54 54 ASN ND2 N 15 108.7 0.2 . 1 . . . . A 18 ASN ND2 . 36392 1 83 . 1 . 1 55 55 TYR CA C 13 56.7 0.2 . 1 . . . . A 19 TYR CA . 36392 1 84 . 1 . 1 55 55 TYR N N 15 120.5 0.2 . 1 . . . . A 19 TYR N . 36392 1 85 . 1 . 1 56 56 LEU C C 13 175.0 0.2 . 1 . . . . A 20 LEU C . 36392 1 86 . 1 . 1 56 56 LEU CA C 13 54.9 0.2 . 1 . . . . A 20 LEU CA . 36392 1 87 . 1 . 1 56 56 LEU CB C 13 44.9 0.2 . 1 . . . . A 20 LEU CB . 36392 1 88 . 1 . 1 56 56 LEU CG C 13 28.7 0.2 . 1 . . . . A 20 LEU CG . 36392 1 89 . 1 . 1 56 56 LEU CD2 C 13 24.5 0.2 . . . . . . A 20 LEU CD2 . 36392 1 90 . 1 . 1 56 56 LEU N N 15 133.5 0.2 . 1 . . . . A 20 LEU N . 36392 1 91 . 1 . 1 57 57 THR C C 13 172.7 0.2 . 1 . . . . A 21 THR C . 36392 1 92 . 1 . 1 57 57 THR CA C 13 58.1 0.2 . 1 . . . . A 21 THR CA . 36392 1 93 . 1 . 1 57 57 THR CB C 13 70.8 0.2 . 1 . . . . A 21 THR CB . 36392 1 94 . 1 . 1 57 57 THR CG2 C 13 20.5 0.2 . 1 . . . . A 21 THR CG2 . 36392 1 95 . 1 . 1 57 57 THR N N 15 119.6 0.2 . 1 . . . . A 21 THR N . 36392 1 96 . 1 . 1 58 58 MET C C 13 174.6 0.2 . 1 . . . . A 22 MET C . 36392 1 97 . 1 . 1 58 58 MET CA C 13 54.5 0.2 . 1 . . . . A 22 MET CA . 36392 1 98 . 1 . 1 58 58 MET CB C 13 34.2 0.2 . 1 . . . . A 22 MET CB . 36392 1 99 . 1 . 1 58 58 MET CG C 13 32.3 0.2 . 1 . . . . A 22 MET CG . 36392 1 100 . 1 . 1 58 58 MET CE C 13 16.9 0.2 . 1 . . . . A 22 MET CE . 36392 1 101 . 1 . 1 58 58 MET N N 15 123.8 0.2 . 1 . . . . A 22 MET N . 36392 1 102 . 1 . 1 59 59 GLN C C 13 174.9 0.2 . 1 . . . . A 23 GLN C . 36392 1 103 . 1 . 1 59 59 GLN CA C 13 54.5 0.2 . 1 . . . . A 23 GLN CA . 36392 1 104 . 1 . 1 59 59 GLN CB C 13 30.8 0.2 . 1 . . . . A 23 GLN CB . 36392 1 105 . 1 . 1 59 59 GLN CG C 13 37.5 0.2 . 1 . . . . A 23 GLN CG . 36392 1 106 . 1 . 1 59 59 GLN CD C 13 179.5 0.2 . 1 . . . . A 23 GLN CD . 36392 1 107 . 1 . 1 59 59 GLN N N 15 123.3 0.2 . 1 . . . . A 23 GLN N . 36392 1 108 . 1 . 1 60 60 GLN C C 13 175.9 0.2 . 1 . . . . A 24 GLN C . 36392 1 109 . 1 . 1 60 60 GLN CA C 13 53.8 0.2 . 1 . . . . A 24 GLN CA . 36392 1 110 . 1 . 1 60 60 GLN CB C 13 33.8 0.2 . 1 . . . . A 24 GLN CB . 36392 1 111 . 1 . 1 60 60 GLN CG C 13 36.4 0.2 . 1 . . . . A 24 GLN CG . 36392 1 112 . 1 . 1 60 60 GLN CD C 13 177.8 0.2 . 1 . . . . A 24 GLN CD . 36392 1 113 . 1 . 1 60 60 GLN N N 15 122.0 0.2 . 1 . . . . A 24 GLN N . 36392 1 114 . 1 . 1 61 61 THR C C 13 172.2 0.2 . 1 . . . . A 25 THR C . 36392 1 115 . 1 . 1 61 61 THR CA C 13 61.6 0.2 . 1 . . . . A 25 THR CA . 36392 1 116 . 1 . 1 61 61 THR CB C 13 71.5 0.2 . 1 . . . . A 25 THR CB . 36392 1 117 . 1 . 1 61 61 THR CG2 C 13 21.5 0.2 . 1 . . . . A 25 THR CG2 . 36392 1 118 . 1 . 1 61 61 THR N N 15 115.9 0.2 . 1 . . . . A 25 THR N . 36392 1 119 . 1 . 1 62 62 THR C C 13 172.5 0.2 . 1 . . . . A 26 THR C . 36392 1 120 . 1 . 1 62 62 THR CA C 13 62.3 0.2 . 1 . . . . A 26 THR CA . 36392 1 121 . 1 . 1 62 62 THR CB C 13 70.4 0.2 . 1 . . . . A 26 THR CB . 36392 1 122 . 1 . 1 62 62 THR CG2 C 13 21.4 0.2 . 1 . . . . A 26 THR CG2 . 36392 1 123 . 1 . 1 62 62 THR N N 15 125.8 0.2 . 1 . . . . A 26 THR N . 36392 1 124 . 1 . 1 63 63 ALA C C 13 175.6 0.2 . 1 . . . . A 27 ALA C . 36392 1 125 . 1 . 1 63 63 ALA CA C 13 50.7 0.2 . 1 . . . . A 27 ALA CA . 36392 1 126 . 1 . 1 63 63 ALA CB C 13 23.7 0.2 . 1 . . . . A 27 ALA CB . 36392 1 127 . 1 . 1 63 63 ALA N N 15 128.8 0.2 . 1 . . . . A 27 ALA N . 36392 1 128 . 1 . 1 64 64 LEU C C 13 173.9 0.2 . 1 . . . . A 28 LEU C . 36392 1 129 . 1 . 1 64 64 LEU CA C 13 55.0 0.2 . 1 . . . . A 28 LEU CA . 36392 1 130 . 1 . 1 64 64 LEU CB C 13 45.3 0.2 . 1 . . . . A 28 LEU CB . 36392 1 131 . 1 . 1 64 64 LEU CG C 13 27.6 0.2 . 1 . . . . A 28 LEU CG . 36392 1 132 . 1 . 1 64 64 LEU CD1 C 13 25.3 0.2 . . . . . . A 28 LEU CD1 . 36392 1 133 . 1 . 1 64 64 LEU N N 15 121.7 0.2 . 1 . . . . A 28 LEU N . 36392 1 134 . 1 . 1 65 65 PRO C C 13 175.8 0.2 . 1 . . . . A 29 PRO C . 36392 1 135 . 1 . 1 65 65 PRO CA C 13 62.2 0.2 . 1 . . . . A 29 PRO CA . 36392 1 136 . 1 . 1 65 65 PRO CB C 13 32.2 0.2 . 1 . . . . A 29 PRO CB . 36392 1 137 . 1 . 1 65 65 PRO CG C 13 27.6 0.2 . 1 . . . . A 29 PRO CG . 36392 1 138 . 1 . 1 65 65 PRO CD C 13 48.4 0.2 . 1 . . . . A 29 PRO CD . 36392 1 139 . 1 . 1 65 65 PRO N N 15 135.0 0.2 . 1 . . . . A 29 PRO N . 36392 1 stop_ save_